HEADER HYDROLASE/RNA 27-NOV-98 XXXX TITLE THREE-DIMENSIONAL STRUCTURE OF RIBONULCEASE T1 COMPLEXED TITLE 2 WITH AN ISOSTERIC PHOSPHONATE ANALOGUE OF GPU: ALTERNATE TITLE 3 SUBSTRATE BINDING MODES AND CATALYSIS. COMPND ENDORIBONUCLEASE T1/DINUCLEOTIDE COMPLEX KEYWDS HYDROLASE, ENDORIBONUCLEASE, HYDROLASE/RNA EXPDTA X-RAY DIFFRACTION AUTHOR R.K.ARNI, L.WATANABE, R.J.WARD, R.J.KREITMAN, K.KUMAR, AUTHOR 2 F.G.WALZ JR. JRNL AUTH R.K.ARNI, L.WATANABE, R.J.WARD, R.J.KREITMAN, JRNL AUTH 2 K.KUMAR, F.G.WALZ JR. JRNL TITL THREE-DIMENSIONAL STRUCTURE OF RIBONUCLEASE T1 JRNL TITL 2 COMPLEXED WITH AN ISOSTERIC PHOSPHONATE SUBSTRATE JRNL TITL 3 ANALOGUE OF GPU: ALTERNATE SUBSTRATE BINDING MODES JRNL TITL 4 AND CATALYSIS. JRNL REF BIOCHEMISTRY V. 38 2452 1999 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH R.K.ARNI, G.P.PAL, K.G.RAVICHANDRAN, A.TULINSKY, REMARK 1 AUTH 2 P.F.G.W.METCALF JR. REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF GLN 25-RIBONUCLEASE REMARK 1 TITL 2 T1 AT 1.84 ANGSTROMS RESOLUTION: STRUCTURAL REMARK 1 TITL 3 VARIATIONS AT THE BASE RECOGNITION AND CATALYTIC REMARK 1 TITL 4 SITES REMARK 1 REF BIOCHEMISTRY V. 31 3126 1992 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REFERENCE 2 REMARK 1 AUTH D.KOSTREWA, H.-W.CHOE, U.HEINEMANN, W.SAENGER REMARK 1 TITL CRYSTAL STRUCTURE OF GUANOSINE-FREE RIBONUCLEASE REMARK 1 TITL 2 T1, COMPLEXED WITH VANADATE(V), SUGGESTS REMARK 1 TITL 3 CONFORMATIONAL CHANGE UPON SUBSTRATE BINDING REMARK 1 REF BIOCHEMISTRY V. 28 7592 1989 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REFERENCE 3 REMARK 1 AUTH R.ARNI, U.HEINEMANN, R.TOKUOKA, W.SAENGER REMARK 1 TITL THREE DIMENSIONAL STRUCTURES OF THE RIBONUCLEASE REMARK 1 TITL 2 T1 2'-GMP COMPLEX AT 1.9 ANGSTROMS RESOLUTION REMARK 1 REF J.BIOL.CHEM. V. 263 15358 1988 REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 REMARK 1 REFERENCE 4 REMARK 1 AUTH R.ARNI, V.HEINEMANN, M.MASLOWSKA, R.TOKUOKA, REMARK 1 AUTH 2 W.SAENGER REMARK 1 TITL RESTRAINED LEAST-SQUARES REFINEMENT OF THE CRYSTAL REMARK 1 TITL 2 STRUCTURE OF THE RIBONUCLEASE T1 2'-GUANYLIC ACID REMARK 1 TITL 3 COMPLEX AT 1.9 ANGSTROMS RESOLUTION REMARK 1 REF ACTA CRYSTALLOGR., SECT.B V. 43 548 1987 REMARK 1 REFN ASTM ASBSDK DK ISSN 0108-7681 REMARK 1 REFERENCE 5 REMARK 1 AUTH R.ARNI, U.HEINEMANN, W.SAENGER REMARK 1 TITL STRUCTURE AND FUNCTION OF THE ENZYME RIBONUCLEASE REMARK 1 TITL 2 T1 REMARK 1 REF FRESENIUS Z.ANAL.CHEM. V. 327 67 1987 REMARK 1 REFN ASTM ZACFAU GW ISSN 0016-1152 REMARK 1 REFERENCE 6 REMARK 1 AUTH P.O.MARTIN, A.TULINSKY, F.G.WALZ REMARK 1 TITL CRYSTALLIZATION OF RIBONUCLEASE T1 REMARK 1 REF J.MOL.BIOL. V. 136 95 1980 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 SEQRES 1 C 2 G U34 SEQRES 1 D 2 G U34 SEQRES 1 E 2 G U34 SEQRES 1 A 104 ALA CYS ASP TYR THR CYS GLY SER ASN CYS TYR SER SER SEQRES 2 A 104 SER ASP VAL SER THR ALA GLN ALA ALA GLY TYR GLN LEU SEQRES 3 A 104 HIS GLU ASP GLY GLU THR VAL GLY SER ASN SER TYR PRO SEQRES 4 A 104 HIS LYS TYR ASN ASN TYR GLU GLY PHE ASP PHE SER VAL SEQRES 5 A 104 SER SER PRO TYR TYR GLU TRP PRO ILE LEU SER SER GLY SEQRES 6 A 104 ASP VAL TYR SER GLY GLY SER PRO GLY ALA ASP ARG VAL SEQRES 7 A 104 VAL PHE ASN GLU ASN ASN GLN LEU ALA GLY VAL ILE THR SEQRES 8 A 104 HIS THR GLY ALA SER GLY ASN ASN PHE VAL GLU CYS THR SEQRES 1 B 104 ALA CYS ASP TYR THR CYS GLY SER ASN CYS TYR SER SER SEQRES 2 B 104 SER ASP VAL SER THR ALA GLN ALA ALA GLY TYR GLN LEU SEQRES 3 B 104 HIS GLU ASP GLY GLU THR VAL GLY SER ASN SER TYR PRO SEQRES 4 B 104 HIS LYS TYR ASN ASN TYR GLU GLY PHE ASP PHE SER VAL SEQRES 5 B 104 SER SER PRO TYR TYR GLU TRP PRO ILE LEU SER SER GLY SEQRES 6 B 104 ASP VAL TYR SER GLY GLY SER PRO GLY ALA ASP ARG VAL SEQRES 7 B 104 VAL PHE ASN GLU ASN ASN GLN LEU ALA GLY VAL ILE THR SEQRES 8 B 104 HIS THR GLY ALA SER GLY ASN ASN PHE VAL GLU CYS THR HETNAM U34 URIDINE 5'-MONOMETHYLPHOSPHATE FORMUL 1 U34 3(C10 H15 N2 O9 P) FORMUL 6 HOH *92(H2 O) HELIX 1 1 SER A 13 GLU A 28 1 16 HELIX 2 2 SER B 13 ASP B 29 1 17 SHEET 1 A 2 TYR A 4 CYS A 6 0 SHEET 2 A 2 ASN A 9 TYR A 11 -1 N TYR A 11 O TYR A 4 SHEET 1 B 4 HIS A 40 TYR A 42 0 SHEET 2 B 4 TYR A 56 PRO A 60 -1 N GLU A 58 O HIS A 40 SHEET 3 B 4 ASP A 76 ASN A 81 -1 N PHE A 80 O TYR A 57 SHEET 4 B 4 LEU A 86 THR A 91 -1 N ILE A 90 O ARG A 77 SHEET 1 C 2 TYR B 4 CYS B 6 0 SHEET 2 C 2 ASN B 9 TYR B 11 -1 N TYR B 11 O TYR B 4 SHEET 1 D 4 HIS B 40 TYR B 42 0 SHEET 2 D 4 TYR B 56 PRO B 60 -1 N GLU B 58 O HIS B 40 SHEET 3 D 4 ASP B 76 ASN B 81 -1 N PHE B 80 O TYR B 57 SHEET 4 D 4 LEU B 86 THR B 91 -1 N ILE B 90 O ARG B 77 SSBOND 1 CYS A 2 CYS A 10 SSBOND 2 CYS A 6 CYS A 103 SSBOND 3 CYS B 2 CYS B 10 SSBOND 4 CYS B 6 CYS B 103 CISPEP 1 TYR A 38 PRO A 39 1 -0.07 CISPEP 2 SER A 54 PRO A 55 1 1.24 CISPEP 3 TYR B 38 PRO B 39 1 1.06 CISPEP 4 SER B 54 PRO B 55 1 -0.08 CRYST1 69.910 90.290 33.980 90.00 90.00 90.00 P 21 21 21 12 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.014304 0.000000 0.000000 0.00000 SCALE2 0.000000 0.011075 0.000000 0.00000 SCALE3 0.000000 0.000000 0.029429 0.00000 MTRIX1 1 -0.070100 0.967600 -0.242700 51.29900 1 MTRIX2 1 -0.524700 0.171100 0.833900 4.64900 1 MTRIX3 1 0.848400 0.185800 0.495700 -14.75900 1 MTRIX1 2 0.541300 0.640400 0.546900 -16.61400 1 MTRIX2 2 0.040900 0.627200 -0.777800 43.66600 1 MTRIX3 2 -0.839800 0.443300 0.313300 67.11300 1 ATOM 1 N9 G C 105 7.324 26.889 5.602 1.00 8.00 N ATOM 2 C8 G C 105 8.368 27.187 6.401 1.00 2.42 C ATOM 3 N7 G C 105 8.450 26.670 7.565 1.00 6.80 N ATOM 4 C5 G C 105 7.281 25.895 7.559 1.00 2.47 C ATOM 5 C6 G C 105 6.744 25.090 8.570 1.00 2.06 C ATOM 6 O6 G C 105 7.198 24.889 9.693 1.00 7.80 O ATOM 7 N1 G C 105 5.549 24.515 8.191 1.00 6.59 N ATOM 8 C2 G C 105 4.930 24.706 6.986 1.00 2.00 C ATOM 9 N2 G C 105 3.783 24.092 6.797 1.00 9.12 N ATOM 10 N3 G C 105 5.418 25.468 6.023 1.00 8.54 N ATOM 11 C4 G C 105 6.591 26.040 6.370 1.00 5.28 C ATOM 12 O5' G C 105 4.000 25.471 3.693 1.00 22.51 O ATOM 13 C5' G C 105 3.843 26.700 2.993 1.00 17.73 C ATOM 14 C4' G C 105 5.176 27.436 2.803 1.00 17.40 C ATOM 15 O4' G C 105 5.725 27.866 4.059 1.00 14.25 O ATOM 16 C3' G C 105 6.231 26.561 2.129 1.00 15.80 C ATOM 17 O3' G C 105 6.965 27.351 1.170 1.00 19.73 O ATOM 18 C2' G C 105 7.151 26.150 3.239 1.00 13.16 C ATOM 19 O2' G C 105 8.467 25.958 2.750 1.00 12.76 O ATOM 20 C1' G C 105 7.054 27.314 4.207 1.00 11.70 C HETATM 21 P U34 C 106 7.051 27.008 -0.395 1.00 23.67 P HETATM 22 O1P U34 C 106 7.314 25.542 -0.545 1.00 25.95 O HETATM 23 O2P U34 C 106 8.012 27.942 -0.984 1.00 22.64 O HETATM 24 N1 U34 C 106 2.045 31.860 -2.872 1.00 27.10 N HETATM 25 C2 U34 C 106 0.840 32.477 -2.573 1.00 23.36 C HETATM 26 O2 U34 C 106 -0.180 31.841 -2.326 1.00 22.91 O HETATM 27 N3 U34 C 106 0.837 33.851 -2.596 1.00 25.58 N HETATM 28 C4 U34 C 106 1.914 34.659 -2.895 1.00 29.86 C HETATM 29 O4 U34 C 106 1.807 35.873 -2.817 1.00 34.69 O HETATM 30 C5 U34 C 106 3.135 33.939 -3.216 1.00 32.41 C HETATM 31 C U34 C 106 5.489 27.349 -1.096 1.00 22.41 C HETATM 32 C6 U34 C 106 3.163 32.583 -3.195 1.00 29.87 C HETATM 33 C5' U34 C 106 4.912 28.701 -1.349 1.00 22.06 C HETATM 34 C4' U34 C 106 3.481 28.761 -1.784 1.00 29.10 C HETATM 35 O4' U34 C 106 2.934 30.076 -1.566 1.00 27.92 O HETATM 36 C3' U34 C 106 3.344 28.433 -3.277 1.00 32.59 C HETATM 37 O3' U34 C 106 2.509 27.278 -3.460 1.00 33.55 O HETATM 38 C2' U34 C 106 2.713 29.679 -3.896 1.00 31.30 C HETATM 39 O2' U34 C 106 1.735 29.329 -4.862 1.00 33.49 O HETATM 40 C1' U34 C 106 2.110 30.406 -2.702 1.00 30.87 C TER 41 U34 C 106 ATOM 42 N ALA A 1 8.084 -2.421 5.238 1.00 55.18 N ATOM 43 CA ALA A 1 9.527 -2.248 5.573 1.00 53.71 C ATOM 44 C ALA A 1 10.188 -1.027 4.901 1.00 50.97 C ATOM 45 O ALA A 1 11.255 -1.141 4.294 1.00 53.43 O ATOM 46 CB ALA A 1 10.296 -3.537 5.240 1.00 57.24 C ATOM 47 N CYS A 2 9.517 0.119 4.932 1.00 44.71 N ATOM 48 CA CYS A 2 10.101 1.331 4.359 1.00 33.58 C ATOM 49 C CYS A 2 10.873 1.936 5.508 1.00 27.95 C ATOM 50 O CYS A 2 10.487 1.754 6.662 1.00 22.52 O ATOM 51 CB CYS A 2 9.004 2.322 3.948 1.00 30.88 C ATOM 52 SG CYS A 2 8.002 1.819 2.522 1.00 31.09 S ATOM 53 N ASP A 3 11.994 2.586 5.238 1.00 25.88 N ATOM 54 CA ASP A 3 12.673 3.246 6.349 1.00 24.92 C ATOM 55 C ASP A 3 11.801 4.456 6.757 1.00 24.00 C ATOM 56 O ASP A 3 11.712 4.808 7.935 1.00 23.00 O ATOM 57 CB ASP A 3 14.092 3.636 5.960 1.00 27.05 C ATOM 58 CG ASP A 3 15.031 2.450 5.989 1.00 26.96 C ATOM 59 OD1 ASP A 3 14.899 1.620 6.916 1.00 26.40 O ATOM 60 OD2 ASP A 3 15.893 2.335 5.101 1.00 23.41 O ATOM 61 N TYR A 4 11.118 5.033 5.766 1.00 18.12 N ATOM 62 CA TYR A 4 10.207 6.147 5.961 1.00 15.45 C ATOM 63 C TYR A 4 9.111 5.976 4.924 1.00 11.97 C ATOM 64 O TYR A 4 9.395 5.746 3.744 1.00 10.57 O ATOM 65 CB TYR A 4 10.906 7.483 5.731 1.00 19.83 C ATOM 66 CG TYR A 4 12.056 7.773 6.666 1.00 18.33 C ATOM 67 CD1 TYR A 4 11.840 8.390 7.897 1.00 17.89 C ATOM 68 CD2 TYR A 4 13.365 7.469 6.298 1.00 22.99 C ATOM 69 CE1 TYR A 4 12.903 8.706 8.742 1.00 16.51 C ATOM 70 CE2 TYR A 4 14.438 7.778 7.135 1.00 23.06 C ATOM 71 CZ TYR A 4 14.196 8.402 8.351 1.00 21.45 C ATOM 72 OH TYR A 4 15.253 8.756 9.153 1.00 21.33 O ATOM 73 N THR A 5 7.865 6.085 5.365 1.00 9.01 N ATOM 74 CA THR A 5 6.701 5.949 4.494 1.00 11.84 C ATOM 75 C THR A 5 5.947 7.280 4.437 1.00 9.03 C ATOM 76 O THR A 5 5.424 7.745 5.441 1.00 11.18 O ATOM 77 CB THR A 5 5.737 4.847 5.019 1.00 10.75 C ATOM 78 OG1 THR A 5 6.475 3.638 5.239 1.00 11.78 O ATOM 79 CG2 THR A 5 4.644 4.577 4.018 1.00 5.13 C ATOM 80 N CYS A 6 5.907 7.895 3.263 1.00 11.35 N ATOM 81 CA CYS A 6 5.199 9.165 3.075 1.00 13.02 C ATOM 82 C CYS A 6 4.054 8.876 2.124 1.00 9.81 C ATOM 83 O CYS A 6 4.232 8.880 0.906 1.00 12.66 O ATOM 84 CB CYS A 6 6.136 10.211 2.455 1.00 11.90 C ATOM 85 SG CYS A 6 7.694 10.493 3.354 1.00 14.46 S ATOM 86 N GLY A 7 2.887 8.591 2.675 1.00 10.62 N ATOM 87 CA GLY A 7 1.740 8.243 1.847 1.00 13.05 C ATOM 88 C GLY A 7 2.010 6.887 1.215 1.00 10.47 C ATOM 89 O GLY A 7 2.178 5.898 1.917 1.00 12.74 O ATOM 90 N SER A 8 2.068 6.834 -0.103 1.00 7.78 N ATOM 91 CA SER A 8 2.378 5.591 -0.768 1.00 14.01 C ATOM 92 C SER A 8 3.843 5.572 -1.181 1.00 16.03 C ATOM 93 O SER A 8 4.286 4.657 -1.880 1.00 14.85 O ATOM 94 CB SER A 8 1.488 5.374 -1.984 1.00 14.77 C ATOM 95 OG SER A 8 1.371 6.538 -2.755 1.00 21.67 O ATOM 96 N ASN A 9 4.599 6.581 -0.751 1.00 14.53 N ATOM 97 CA ASN A 9 6.006 6.647 -1.108 1.00 13.76 C ATOM 98 C ASN A 9 6.853 5.979 -0.059 1.00 14.54 C ATOM 99 O ASN A 9 6.669 6.193 1.130 1.00 13.34 O ATOM 100 CB ASN A 9 6.471 8.081 -1.327 1.00 15.89 C ATOM 101 CG ASN A 9 5.860 8.708 -2.558 1.00 21.44 C ATOM 102 OD1 ASN A 9 5.123 8.056 -3.301 1.00 20.78 O ATOM 103 ND2 ASN A 9 6.147 9.988 -2.774 1.00 19.03 N ATOM 104 N CYS A 10 7.840 5.236 -0.529 1.00 15.26 N ATOM 105 CA CYS A 10 8.724 4.485 0.326 1.00 18.14 C ATOM 106 C CYS A 10 10.169 4.956 0.222 1.00 16.63 C ATOM 107 O CYS A 10 10.778 4.822 -0.831 1.00 21.08 O ATOM 108 CB CYS A 10 8.641 3.037 -0.113 1.00 22.61 C ATOM 109 SG CYS A 10 9.383 1.893 1.055 1.00 33.02 S ATOM 110 N TYR A 11 10.740 5.455 1.314 1.00 14.46 N ATOM 111 CA TYR A 11 12.132 5.918 1.292 1.00 15.90 C ATOM 112 C TYR A 11 13.041 5.175 2.276 1.00 17.43 C ATOM 113 O TYR A 11 12.640 4.844 3.398 1.00 18.66 O ATOM 114 CB TYR A 11 12.210 7.413 1.605 1.00 13.07 C ATOM 115 CG TYR A 11 11.458 8.309 0.639 1.00 12.07 C ATOM 116 CD1 TYR A 11 11.953 8.565 -0.635 1.00 11.37 C ATOM 117 CD2 TYR A 11 10.251 8.904 1.003 1.00 10.38 C ATOM 118 CE1 TYR A 11 11.268 9.381 -1.514 1.00 8.85 C ATOM 119 CE2 TYR A 11 9.562 9.729 0.120 1.00 7.30 C ATOM 120 CZ TYR A 11 10.075 9.954 -1.128 1.00 5.72 C ATOM 121 OH TYR A 11 9.386 10.724 -2.021 1.00 8.40 O ATOM 122 N SER A 12 14.271 4.922 1.846 1.00 19.83 N ATOM 123 CA SER A 12 15.268 4.262 2.681 1.00 19.96 C ATOM 124 C SER A 12 16.156 5.353 3.272 1.00 20.93 C ATOM 125 O SER A 12 16.236 6.442 2.720 1.00 23.77 O ATOM 126 CB SER A 12 16.132 3.314 1.848 1.00 18.06 C ATOM 127 OG SER A 12 17.169 4.009 1.173 1.00 16.97 O ATOM 128 N SER A 13 16.877 5.039 4.346 1.00 22.45 N ATOM 129 CA SER A 13 17.767 6.007 4.991 1.00 22.02 C ATOM 130 C SER A 13 18.838 6.447 4.021 1.00 22.93 C ATOM 131 O SER A 13 19.384 7.545 4.139 1.00 19.62 O ATOM 132 CB SER A 13 18.413 5.406 6.231 1.00 20.08 C ATOM 133 OG SER A 13 17.421 5.097 7.186 1.00 29.58 O ATOM 134 N SER A 14 19.089 5.589 3.037 1.00 21.05 N ATOM 135 CA SER A 14 20.073 5.846 2.014 1.00 23.13 C ATOM 136 C SER A 14 19.522 6.876 1.025 1.00 21.06 C ATOM 137 O SER A 14 20.278 7.691 0.504 1.00 20.33 O ATOM 138 CB SER A 14 20.436 4.539 1.304 1.00 28.52 C ATOM 139 OG SER A 14 21.554 4.709 0.454 1.00 41.37 O ATOM 140 N ASP A 15 18.219 6.822 0.751 1.00 16.15 N ATOM 141 CA ASP A 15 17.586 7.764 -0.169 1.00 16.63 C ATOM 142 C ASP A 15 17.552 9.115 0.517 1.00 17.93 C ATOM 143 O ASP A 15 17.803 10.155 -0.108 1.00 20.86 O ATOM 144 CB ASP A 15 16.141 7.373 -0.471 1.00 18.11 C ATOM 145 CG ASP A 15 16.024 6.133 -1.325 1.00 18.70 C ATOM 146 OD1 ASP A 15 16.969 5.820 -2.071 1.00 20.59 O ATOM 147 OD2 ASP A 15 14.965 5.480 -1.259 1.00 18.72 O ATOM 148 N VAL A 16 17.213 9.085 1.802 1.00 16.28 N ATOM 149 CA VAL A 16 17.130 10.286 2.601 1.00 14.58 C ATOM 150 C VAL A 16 18.502 10.982 2.753 1.00 16.72 C ATOM 151 O VAL A 16 18.593 12.197 2.593 1.00 18.68 O ATOM 152 CB VAL A 16 16.456 9.978 3.964 1.00 10.30 C ATOM 153 CG1 VAL A 16 16.429 11.200 4.850 1.00 10.02 C ATOM 154 CG2 VAL A 16 15.027 9.489 3.730 1.00 11.31 C ATOM 155 N SER A 17 19.583 10.239 2.989 1.00 16.58 N ATOM 156 CA SER A 17 20.878 10.907 3.149 1.00 16.93 C ATOM 157 C SER A 17 21.447 11.440 1.840 1.00 14.83 C ATOM 158 O SER A 17 22.264 12.357 1.845 1.00 16.64 O ATOM 159 CB SER A 17 21.900 10.035 3.883 1.00 15.67 C ATOM 160 OG SER A 17 22.338 8.976 3.066 1.00 28.00 O ATOM 161 N THR A 18 21.002 10.882 0.719 1.00 12.16 N ATOM 162 CA THR A 18 21.451 11.342 -0.591 1.00 12.88 C ATOM 163 C THR A 18 20.761 12.677 -0.898 1.00 11.93 C ATOM 164 O THR A 18 21.348 13.582 -1.481 1.00 12.97 O ATOM 165 CB THR A 18 21.112 10.302 -1.684 1.00 11.09 C ATOM 166 OG1 THR A 18 21.858 9.109 -1.434 1.00 17.07 O ATOM 167 CG2 THR A 18 21.465 10.810 -3.079 1.00 14.35 C ATOM 168 N ALA A 19 19.503 12.788 -0.500 1.00 12.74 N ATOM 169 CA ALA A 19 18.743 14.004 -0.716 1.00 12.26 C ATOM 170 C ALA A 19 19.310 15.086 0.220 1.00 15.84 C ATOM 171 O ALA A 19 19.573 16.212 -0.198 1.00 17.91 O ATOM 172 CB ALA A 19 17.283 13.750 -0.427 1.00 7.80 C ATOM 173 N GLN A 20 19.549 14.715 1.474 1.00 14.16 N ATOM 174 CA GLN A 20 20.097 15.621 2.474 1.00 13.85 C ATOM 175 C GLN A 20 21.489 16.161 2.116 1.00 15.69 C ATOM 176 O GLN A 20 21.826 17.294 2.423 1.00 14.46 O ATOM 177 CB GLN A 20 20.165 14.908 3.820 1.00 14.10 C ATOM 178 CG GLN A 20 20.817 15.722 4.927 1.00 20.25 C ATOM 179 CD GLN A 20 20.735 15.054 6.281 1.00 23.48 C ATOM 180 OE1 GLN A 20 21.216 15.594 7.272 1.00 29.00 O ATOM 181 NE2 GLN A 20 20.116 13.876 6.337 1.00 26.23 N ATOM 182 N ALA A 21 22.292 15.352 1.452 1.00 14.91 N ATOM 183 CA ALA A 21 23.632 15.767 1.086 1.00 15.16 C ATOM 184 C ALA A 21 23.588 16.838 0.006 1.00 17.55 C ATOM 185 O ALA A 21 24.361 17.798 0.041 1.00 16.29 O ATOM 186 CB ALA A 21 24.448 14.564 0.607 1.00 14.19 C ATOM 187 N ALA A 22 22.673 16.682 -0.948 1.00 17.04 N ATOM 188 CA ALA A 22 22.545 17.637 -2.045 1.00 17.67 C ATOM 189 C ALA A 22 21.948 18.953 -1.531 1.00 18.68 C ATOM 190 O ALA A 22 22.416 20.040 -1.874 1.00 19.25 O ATOM 191 CB ALA A 22 21.679 17.045 -3.174 1.00 10.80 C ATOM 192 N GLY A 23 20.954 18.847 -0.659 1.00 16.52 N ATOM 193 CA GLY A 23 20.329 20.033 -0.118 1.00 18.66 C ATOM 194 C GLY A 23 21.229 20.817 0.813 1.00 19.31 C ATOM 195 O GLY A 23 21.219 22.043 0.800 1.00 19.54 O ATOM 196 N TYR A 24 22.029 20.122 1.614 1.00 19.13 N ATOM 197 CA TYR A 24 22.912 20.806 2.545 1.00 17.51 C ATOM 198 C TYR A 24 24.027 21.529 1.828 1.00 14.95 C ATOM 199 O TYR A 24 24.432 22.591 2.246 1.00 12.33 O ATOM 200 CB TYR A 24 23.507 19.845 3.571 1.00 19.17 C ATOM 201 CG TYR A 24 24.304 20.568 4.621 1.00 22.57 C ATOM 202 CD1 TYR A 24 23.684 21.083 5.757 1.00 22.72 C ATOM 203 CD2 TYR A 24 25.676 20.777 4.460 1.00 24.15 C ATOM 204 CE1 TYR A 24 24.415 21.798 6.710 1.00 27.12 C ATOM 205 CE2 TYR A 24 26.421 21.489 5.404 1.00 23.87 C ATOM 206 CZ TYR A 24 25.790 22.001 6.525 1.00 28.64 C ATOM 207 OH TYR A 24 26.531 22.723 7.442 1.00 30.53 O ATOM 208 N GLN A 25 24.528 20.950 0.750 1.00 16.78 N ATOM 209 CA GLN A 25 25.601 21.575 0.003 1.00 18.50 C ATOM 210 C GLN A 25 25.087 22.887 -0.581 1.00 19.85 C ATOM 211 O GLN A 25 25.776 23.922 -0.529 1.00 16.46 O ATOM 212 CB GLN A 25 26.098 20.646 -1.097 1.00 21.24 C ATOM 213 CG GLN A 25 27.415 21.082 -1.706 1.00 28.38 C ATOM 214 CD GLN A 25 28.443 21.449 -0.661 1.00 28.88 C ATOM 215 OE1 GLN A 25 29.164 20.596 -0.152 1.00 35.77 O ATOM 216 NE2 GLN A 25 28.533 22.732 -0.353 1.00 33.83 N ATOM 217 N LEU A 26 23.865 22.848 -1.115 1.00 18.28 N ATOM 218 CA LEU A 26 23.248 24.044 -1.671 1.00 18.71 C ATOM 219 C LEU A 26 23.131 25.077 -0.560 1.00 21.11 C ATOM 220 O LEU A 26 23.437 26.249 -0.762 1.00 24.05 O ATOM 221 CB LEU A 26 21.865 23.751 -2.253 1.00 13.56 C ATOM 222 CG LEU A 26 21.861 23.164 -3.664 1.00 16.41 C ATOM 223 CD1 LEU A 26 20.441 23.059 -4.205 1.00 17.78 C ATOM 224 CD2 LEU A 26 22.703 24.026 -4.565 1.00 13.55 C ATOM 225 N HIS A 27 22.744 24.625 0.629 1.00 23.65 N ATOM 226 CA HIS A 27 22.602 25.510 1.774 1.00 22.70 C ATOM 227 C HIS A 27 23.948 26.104 2.131 1.00 24.29 C ATOM 228 O HIS A 27 24.081 27.309 2.286 1.00 27.99 O ATOM 229 CB HIS A 27 22.048 24.757 2.983 1.00 23.39 C ATOM 230 CG HIS A 27 22.312 25.443 4.283 1.00 25.90 C ATOM 231 ND1 HIS A 27 21.843 26.706 4.563 1.00 28.62 N ATOM 232 CD2 HIS A 27 23.086 25.091 5.336 1.00 29.94 C ATOM 233 CE1 HIS A 27 22.325 27.110 5.724 1.00 32.22 C ATOM 234 NE2 HIS A 27 23.084 26.148 6.213 1.00 30.33 N ATOM 235 N GLU A 28 24.941 25.243 2.281 1.00 27.05 N ATOM 236 CA GLU A 28 26.270 25.671 2.635 1.00 27.91 C ATOM 237 C GLU A 28 26.837 26.603 1.580 1.00 29.58 C ATOM 238 O GLU A 28 27.516 27.569 1.910 1.00 32.70 O ATOM 239 CB GLU A 28 27.168 24.465 2.824 1.00 31.11 C ATOM 240 CG GLU A 28 28.520 24.834 3.355 1.00 44.74 C ATOM 241 CD GLU A 28 29.226 23.662 3.981 1.00 53.77 C ATOM 242 OE1 GLU A 28 29.869 22.889 3.223 1.00 60.59 O ATOM 243 OE2 GLU A 28 29.131 23.518 5.229 1.00 58.91 O ATOM 244 N ASP A 29 26.553 26.314 0.312 1.00 30.43 N ATOM 245 CA ASP A 29 27.016 27.144 -0.797 1.00 29.47 C ATOM 246 C ASP A 29 26.178 28.418 -0.872 1.00 30.82 C ATOM 247 O ASP A 29 26.444 29.292 -1.693 1.00 29.72 O ATOM 248 CB ASP A 29 26.862 26.403 -2.131 1.00 32.04 C ATOM 249 CG ASP A 29 27.910 25.335 -2.348 1.00 35.04 C ATOM 250 OD1 ASP A 29 29.015 25.440 -1.780 1.00 33.73 O ATOM 251 OD2 ASP A 29 27.621 24.396 -3.120 1.00 34.14 O ATOM 252 N GLY A 30 25.133 28.495 -0.054 1.00 29.49 N ATOM 253 CA GLY A 30 24.259 29.654 -0.069 1.00 27.45 C ATOM 254 C GLY A 30 23.577 29.820 -1.417 1.00 24.61 C ATOM 255 O GLY A 30 23.498 30.930 -1.943 1.00 27.80 O ATOM 256 N GLU A 31 23.164 28.707 -2.014 1.00 20.34 N ATOM 257 CA GLU A 31 22.481 28.727 -3.297 1.00 17.51 C ATOM 258 C GLU A 31 21.135 28.054 -3.091 1.00 19.08 C ATOM 259 O GLU A 31 20.907 27.394 -2.065 1.00 18.87 O ATOM 260 CB GLU A 31 23.279 27.960 -4.347 1.00 18.63 C ATOM 261 CG GLU A 31 24.687 28.463 -4.534 1.00 30.64 C ATOM 262 CD GLU A 31 25.522 27.577 -5.450 1.00 38.52 C ATOM 263 OE1 GLU A 31 25.493 26.333 -5.300 1.00 44.72 O ATOM 264 OE2 GLU A 31 26.229 28.130 -6.320 1.00 47.08 O ATOM 265 N THR A 32 20.249 28.219 -4.067 1.00 16.93 N ATOM 266 CA THR A 32 18.919 27.630 -4.023 1.00 16.93 C ATOM 267 C THR A 32 18.533 27.201 -5.429 1.00 17.25 C ATOM 268 O THR A 32 19.240 27.525 -6.378 1.00 19.27 O ATOM 269 CB THR A 32 17.871 28.627 -3.467 1.00 13.98 C ATOM 270 OG1 THR A 32 17.910 29.834 -4.228 1.00 19.74 O ATOM 271 CG2 THR A 32 18.156 28.954 -2.024 1.00 12.09 C ATOM 272 N VAL A 33 17.451 26.432 -5.559 1.00 18.52 N ATOM 273 CA VAL A 33 16.970 25.969 -6.860 1.00 18.58 C ATOM 274 C VAL A 33 15.436 25.968 -6.905 1.00 17.39 C ATOM 275 O VAL A 33 14.774 25.826 -5.887 1.00 18.27 O ATOM 276 CB VAL A 33 17.524 24.554 -7.233 1.00 19.86 C ATOM 277 CG1 VAL A 33 19.025 24.620 -7.468 1.00 23.22 C ATOM 278 CG2 VAL A 33 17.217 23.540 -6.148 1.00 20.22 C ATOM 279 N GLY A 34 14.877 26.152 -8.089 1.00 17.40 N ATOM 280 CA GLY A 34 13.432 26.168 -8.233 1.00 17.90 C ATOM 281 C GLY A 34 12.786 27.498 -7.889 1.00 16.65 C ATOM 282 O GLY A 34 13.353 28.313 -7.154 1.00 18.39 O ATOM 283 N SER A 35 11.572 27.692 -8.397 1.00 18.45 N ATOM 284 CA SER A 35 10.798 28.916 -8.182 1.00 16.25 C ATOM 285 C SER A 35 10.597 29.248 -6.729 1.00 14.00 C ATOM 286 O SER A 35 10.529 30.417 -6.381 1.00 13.36 O ATOM 287 CB SER A 35 9.415 28.787 -8.809 1.00 15.05 C ATOM 288 OG SER A 35 9.512 28.381 -10.155 1.00 28.38 O ATOM 289 N ASN A 36 10.450 28.226 -5.886 1.00 13.83 N ATOM 290 CA ASN A 36 10.225 28.460 -4.459 1.00 11.83 C ATOM 291 C ASN A 36 11.519 28.491 -3.639 1.00 10.36 C ATOM 292 O ASN A 36 11.483 28.435 -2.419 1.00 15.07 O ATOM 293 CB ASN A 36 9.261 27.424 -3.868 1.00 13.12 C ATOM 294 CG ASN A 36 7.877 27.398 -4.554 1.00 11.27 C ATOM 295 OD1 ASN A 36 7.421 28.363 -5.170 1.00 15.14 O ATOM 296 ND2 ASN A 36 7.204 26.265 -4.425 1.00 14.26 N ATOM 297 N SER A 37 12.659 28.527 -4.310 1.00 10.38 N ATOM 298 CA SER A 37 13.944 28.589 -3.630 1.00 12.14 C ATOM 299 C SER A 37 14.177 27.553 -2.520 1.00 12.81 C ATOM 300 O SER A 37 14.037 27.860 -1.329 1.00 10.91 O ATOM 301 CB SER A 37 14.178 29.999 -3.054 1.00 14.35 C ATOM 302 OG SER A 37 14.159 31.001 -4.055 1.00 12.75 O ATOM 303 N TYR A 38 14.487 26.320 -2.912 1.00 11.82 N ATOM 304 CA TYR A 38 14.791 25.249 -1.960 1.00 11.10 C ATOM 305 C TYR A 38 16.296 25.077 -2.067 1.00 12.01 C ATOM 306 O TYR A 38 16.843 25.188 -3.158 1.00 13.73 O ATOM 307 CB TYR A 38 14.095 23.934 -2.342 1.00 10.66 C ATOM 308 CG TYR A 38 12.587 24.012 -2.323 1.00 8.25 C ATOM 309 CD1 TYR A 38 11.884 24.127 -1.119 1.00 8.76 C ATOM 310 CD2 TYR A 38 11.862 23.995 -3.508 1.00 8.89 C ATOM 311 CE1 TYR A 38 10.484 24.223 -1.107 1.00 11.24 C ATOM 312 CE2 TYR A 38 10.464 24.087 -3.510 1.00 10.11 C ATOM 313 CZ TYR A 38 9.784 24.199 -2.305 1.00 8.68 C ATOM 314 OH TYR A 38 8.406 24.285 -2.320 1.00 11.49 O ATOM 315 N PRO A 39 16.991 24.844 -0.940 1.00 13.56 N ATOM 316 CA PRO A 39 16.450 24.735 0.418 1.00 13.01 C ATOM 317 C PRO A 39 16.194 26.094 1.072 1.00 14.12 C ATOM 318 O PRO A 39 16.740 27.108 0.653 1.00 17.37 O ATOM 319 CB PRO A 39 17.559 23.993 1.153 1.00 10.97 C ATOM 320 CG PRO A 39 18.785 24.572 0.556 1.00 10.51 C ATOM 321 CD PRO A 39 18.448 24.607 -0.935 1.00 13.68 C ATOM 322 N HIS A 40 15.314 26.112 2.062 1.00 15.24 N ATOM 323 CA HIS A 40 15.013 27.329 2.785 1.00 14.56 C ATOM 324 C HIS A 40 14.509 27.020 4.174 1.00 17.30 C ATOM 325 O HIS A 40 14.133 25.878 4.468 1.00 13.88 O ATOM 326 CB HIS A 40 14.074 28.268 2.002 1.00 16.17 C ATOM 327 CG HIS A 40 12.697 27.737 1.765 1.00 11.53 C ATOM 328 ND1 HIS A 40 12.118 27.733 0.519 1.00 9.95 N ATOM 329 CD2 HIS A 40 11.763 27.246 2.619 1.00 12.32 C ATOM 330 CE1 HIS A 40 10.886 27.262 0.607 1.00 10.76 C ATOM 331 NE2 HIS A 40 10.647 26.962 1.873 1.00 6.78 N ATOM 332 N LYS A 41 14.526 28.045 5.018 1.00 18.94 N ATOM 333 CA LYS A 41 14.120 27.955 6.419 1.00 19.57 C ATOM 334 C LYS A 41 12.819 27.219 6.680 1.00 18.09 C ATOM 335 O LYS A 41 11.806 27.471 6.033 1.00 18.18 O ATOM 336 CB LYS A 41 14.023 29.355 7.019 1.00 26.02 C ATOM 337 CG LYS A 41 14.187 29.434 8.526 1.00 30.69 C ATOM 338 CD LYS A 41 15.655 29.263 8.882 1.00 38.07 C ATOM 339 CE LYS A 41 16.137 30.318 9.875 1.00 42.38 C ATOM 340 NZ LYS A 41 15.394 30.280 11.170 1.00 49.51 N ATOM 341 N TYR A 42 12.876 26.266 7.590 1.00 12.61 N ATOM 342 CA TYR A 42 11.697 25.520 7.969 1.00 13.48 C ATOM 343 C TYR A 42 11.507 25.929 9.430 1.00 13.98 C ATOM 344 O TYR A 42 12.282 25.539 10.301 1.00 12.18 O ATOM 345 CB TYR A 42 11.918 24.005 7.830 1.00 13.06 C ATOM 346 CG TYR A 42 10.755 23.200 8.337 1.00 9.39 C ATOM 347 CD1 TYR A 42 9.594 23.051 7.576 1.00 4.93 C ATOM 348 CD2 TYR A 42 10.783 22.653 9.613 1.00 8.00 C ATOM 349 CE1 TYR A 42 8.488 22.390 8.089 1.00 5.51 C ATOM 350 CE2 TYR A 42 9.689 21.986 10.128 1.00 10.43 C ATOM 351 CZ TYR A 42 8.543 21.862 9.369 1.00 8.18 C ATOM 352 OH TYR A 42 7.449 21.234 9.925 1.00 8.23 O ATOM 353 N ASN A 43 10.429 26.661 9.691 1.00 12.71 N ATOM 354 CA ASN A 43 10.154 27.185 11.019 1.00 12.80 C ATOM 355 C ASN A 43 9.531 26.273 12.060 1.00 15.97 C ATOM 356 O ASN A 43 9.596 26.585 13.249 1.00 14.83 O ATOM 357 CB ASN A 43 9.337 28.468 10.900 1.00 11.87 C ATOM 358 CG ASN A 43 10.075 29.562 10.154 1.00 11.98 C ATOM 359 OD1 ASN A 43 11.154 29.987 10.556 1.00 12.76 O ATOM 360 ND2 ASN A 43 9.502 30.012 9.052 1.00 9.58 N ATOM 361 N ASN A 44 8.913 25.179 11.613 1.00 15.94 N ATOM 362 CA ASN A 44 8.261 24.193 12.484 1.00 11.06 C ATOM 363 C ASN A 44 6.946 24.709 13.063 1.00 12.62 C ATOM 364 O ASN A 44 6.706 24.664 14.267 1.00 12.14 O ATOM 365 CB ASN A 44 9.210 23.719 13.593 1.00 10.41 C ATOM 366 CG ASN A 44 8.845 22.349 14.166 1.00 11.62 C ATOM 367 OD1 ASN A 44 7.876 21.704 13.754 1.00 11.51 O ATOM 368 ND2 ASN A 44 9.620 21.910 15.143 1.00 11.09 N ATOM 369 N TYR A 45 6.089 25.200 12.178 1.00 15.59 N ATOM 370 CA TYR A 45 4.774 25.685 12.568 1.00 14.60 C ATOM 371 C TYR A 45 4.014 24.503 13.174 1.00 14.30 C ATOM 372 O TYR A 45 3.174 24.671 14.054 1.00 15.81 O ATOM 373 CB TYR A 45 3.999 26.185 11.333 1.00 11.93 C ATOM 374 CG TYR A 45 4.671 27.317 10.581 1.00 10.01 C ATOM 375 CD1 TYR A 45 5.610 28.124 11.207 1.00 8.44 C ATOM 376 CD2 TYR A 45 4.369 27.578 9.244 1.00 8.50 C ATOM 377 CE1 TYR A 45 6.228 29.152 10.542 1.00 8.18 C ATOM 378 CE2 TYR A 45 4.998 28.623 8.558 1.00 6.86 C ATOM 379 CZ TYR A 45 5.924 29.398 9.224 1.00 7.66 C ATOM 380 OH TYR A 45 6.569 30.428 8.596 1.00 9.75 O ATOM 381 N GLU A 46 4.312 23.307 12.674 1.00 15.25 N ATOM 382 CA GLU A 46 3.650 22.085 13.121 1.00 12.34 C ATOM 383 C GLU A 46 3.995 21.674 14.540 1.00 12.13 C ATOM 384 O GLU A 46 3.261 20.912 15.161 1.00 11.91 O ATOM 385 CB GLU A 46 3.945 20.925 12.171 1.00 11.48 C ATOM 386 CG GLU A 46 3.201 20.968 10.856 1.00 14.31 C ATOM 387 CD GLU A 46 3.786 21.970 9.886 1.00 16.87 C ATOM 388 OE1 GLU A 46 4.975 22.310 10.018 1.00 16.59 O ATOM 389 OE2 GLU A 46 3.056 22.414 8.982 1.00 17.94 O ATOM 390 N GLY A 47 5.121 22.170 15.038 1.00 11.83 N ATOM 391 CA GLY A 47 5.551 21.839 16.382 1.00 12.73 C ATOM 392 C GLY A 47 6.008 20.393 16.545 1.00 18.48 C ATOM 393 O GLY A 47 5.760 19.779 17.592 1.00 19.29 O ATOM 394 N PHE A 48 6.627 19.835 15.504 1.00 17.11 N ATOM 395 CA PHE A 48 7.134 18.467 15.548 1.00 16.12 C ATOM 396 C PHE A 48 8.247 18.439 16.566 1.00 19.43 C ATOM 397 O PHE A 48 8.976 19.420 16.701 1.00 17.14 O ATOM 398 CB PHE A 48 7.769 18.056 14.211 1.00 11.44 C ATOM 399 CG PHE A 48 6.810 17.938 13.080 1.00 4.45 C ATOM 400 CD1 PHE A 48 5.668 17.183 13.203 1.00 4.81 C ATOM 401 CD2 PHE A 48 7.075 18.564 11.869 1.00 7.73 C ATOM 402 CE1 PHE A 48 4.790 17.043 12.133 1.00 6.21 C ATOM 403 CE2 PHE A 48 6.207 18.432 10.789 1.00 8.68 C ATOM 404 CZ PHE A 48 5.064 17.669 10.922 1.00 8.81 C ATOM 405 N ASP A 49 8.459 17.278 17.176 1.00 26.34 N ATOM 406 CA ASP A 49 9.519 17.126 18.160 1.00 31.82 C ATOM 407 C ASP A 49 10.840 16.644 17.549 1.00 31.31 C ATOM 408 O ASP A 49 11.182 15.470 17.634 1.00 31.72 O ATOM 409 CB ASP A 49 9.083 16.191 19.284 1.00 38.42 C ATOM 410 CG ASP A 49 9.932 16.355 20.535 1.00 49.60 C ATOM 411 OD1 ASP A 49 10.519 17.457 20.729 1.00 50.49 O ATOM 412 OD2 ASP A 49 10.007 15.387 21.329 1.00 54.14 O ATOM 413 N PHE A 50 11.558 17.557 16.901 1.00 30.60 N ATOM 414 CA PHE A 50 12.840 17.242 16.286 1.00 30.35 C ATOM 415 C PHE A 50 13.883 17.132 17.378 1.00 31.93 C ATOM 416 O PHE A 50 13.944 17.974 18.270 1.00 33.71 O ATOM 417 CB PHE A 50 13.235 18.333 15.291 1.00 27.38 C ATOM 418 CG PHE A 50 12.334 18.408 14.089 1.00 24.69 C ATOM 419 CD1 PHE A 50 11.856 17.247 13.485 1.00 25.18 C ATOM 420 CD2 PHE A 50 11.983 19.632 13.543 1.00 21.63 C ATOM 421 CE1 PHE A 50 11.046 17.315 12.356 1.00 22.17 C ATOM 422 CE2 PHE A 50 11.177 19.707 12.418 1.00 18.24 C ATOM 423 CZ PHE A 50 10.710 18.556 11.823 1.00 19.13 C ATOM 424 N SER A 51 14.705 16.096 17.317 1.00 32.76 N ATOM 425 CA SER A 51 15.724 15.907 18.344 1.00 36.82 C ATOM 426 C SER A 51 16.950 16.814 18.176 1.00 34.98 C ATOM 427 O SER A 51 17.642 17.110 19.154 1.00 39.48 O ATOM 428 CB SER A 51 16.142 14.436 18.423 1.00 39.80 C ATOM 429 OG SER A 51 16.748 14.007 17.215 1.00 51.90 O ATOM 430 N VAL A 52 17.233 17.238 16.943 1.00 33.17 N ATOM 431 CA VAL A 52 18.378 18.113 16.677 1.00 26.18 C ATOM 432 C VAL A 52 17.994 19.584 16.852 1.00 25.14 C ATOM 433 O VAL A 52 16.822 19.936 16.824 1.00 22.80 O ATOM 434 CB VAL A 52 18.968 17.875 15.268 1.00 23.90 C ATOM 435 CG1 VAL A 52 19.443 16.446 15.140 1.00 27.83 C ATOM 436 CG2 VAL A 52 17.956 18.187 14.200 1.00 22.89 C ATOM 437 N SER A 53 18.988 20.450 16.961 1.00 26.02 N ATOM 438 CA SER A 53 18.737 21.876 17.171 1.00 29.83 C ATOM 439 C SER A 53 18.458 22.745 15.944 1.00 27.46 C ATOM 440 O SER A 53 18.877 22.411 14.830 1.00 29.13 O ATOM 441 CB SER A 53 19.881 22.476 17.987 1.00 30.34 C ATOM 442 OG SER A 53 20.008 21.781 19.222 1.00 34.72 O ATOM 443 N SER A 54 17.723 23.841 16.168 1.00 25.94 N ATOM 444 CA SER A 54 17.373 24.816 15.126 1.00 22.95 C ATOM 445 C SER A 54 18.659 25.457 14.636 1.00 21.18 C ATOM 446 O SER A 54 19.649 25.486 15.356 1.00 23.50 O ATOM 447 CB SER A 54 16.476 25.927 15.702 1.00 21.09 C ATOM 448 OG SER A 54 15.419 25.407 16.493 1.00 28.98 O ATOM 449 N PRO A 55 18.645 26.064 13.442 1.00 22.78 N ATOM 450 CA PRO A 55 17.526 26.233 12.505 1.00 19.66 C ATOM 451 C PRO A 55 17.355 24.990 11.651 1.00 17.54 C ATOM 452 O PRO A 55 18.281 24.207 11.511 1.00 18.44 O ATOM 453 CB PRO A 55 17.989 27.403 11.615 1.00 21.67 C ATOM 454 CG PRO A 55 19.217 27.963 12.304 1.00 22.56 C ATOM 455 CD PRO A 55 19.833 26.762 12.942 1.00 22.78 C ATOM 456 N TYR A 56 16.188 24.869 11.035 1.00 18.33 N ATOM 457 CA TYR A 56 15.859 23.749 10.175 1.00 12.15 C ATOM 458 C TYR A 56 15.642 24.255 8.770 1.00 11.56 C ATOM 459 O TYR A 56 15.248 25.407 8.585 1.00 13.11 O ATOM 460 CB TYR A 56 14.589 23.083 10.661 1.00 6.37 C ATOM 461 CG TYR A 56 14.658 22.635 12.092 1.00 5.93 C ATOM 462 CD1 TYR A 56 15.672 21.793 12.530 1.00 11.08 C ATOM 463 CD2 TYR A 56 13.713 23.057 13.010 1.00 2.17 C ATOM 464 CE1 TYR A 56 15.742 21.383 13.856 1.00 9.77 C ATOM 465 CE2 TYR A 56 13.769 22.660 14.327 1.00 8.26 C ATOM 466 CZ TYR A 56 14.785 21.826 14.745 1.00 11.79 C ATOM 467 OH TYR A 56 14.833 21.459 16.060 1.00 16.09 O ATOM 468 N TYR A 57 15.956 23.414 7.787 1.00 13.46 N ATOM 469 CA TYR A 57 15.800 23.747 6.363 1.00 16.65 C ATOM 470 C TYR A 57 15.059 22.618 5.697 1.00 15.78 C ATOM 471 O TYR A 57 15.290 21.453 6.033 1.00 17.12 O ATOM 472 CB TYR A 57 17.163 23.929 5.678 1.00 14.45 C ATOM 473 CG TYR A 57 17.955 25.037 6.303 1.00 16.92 C ATOM 474 CD1 TYR A 57 18.688 24.823 7.469 1.00 16.30 C ATOM 475 CD2 TYR A 57 17.897 26.318 5.788 1.00 19.69 C ATOM 476 CE1 TYR A 57 19.332 25.856 8.106 1.00 20.35 C ATOM 477 CE2 TYR A 57 18.542 27.372 6.423 1.00 23.01 C ATOM 478 CZ TYR A 57 19.258 27.130 7.576 1.00 21.81 C ATOM 479 OH TYR A 57 19.936 28.164 8.160 1.00 24.52 O ATOM 480 N GLU A 58 14.134 22.952 4.802 1.00 18.43 N ATOM 481 CA GLU A 58 13.380 21.925 4.094 1.00 17.65 C ATOM 482 C GLU A 58 13.896 21.784 2.678 1.00 14.40 C ATOM 483 O GLU A 58 14.140 22.773 1.977 1.00 14.03 O ATOM 484 CB GLU A 58 11.872 22.203 4.113 1.00 19.08 C ATOM 485 CG GLU A 58 11.375 23.304 3.196 1.00 15.37 C ATOM 486 CD GLU A 58 9.870 23.335 3.141 1.00 9.76 C ATOM 487 OE1 GLU A 58 9.266 23.942 4.033 1.00 12.40 O ATOM 488 OE2 GLU A 58 9.281 22.746 2.220 1.00 11.78 O ATOM 489 N TRP A 59 14.088 20.535 2.280 1.00 14.87 N ATOM 490 CA TRP A 59 14.600 20.186 0.959 1.00 15.41 C ATOM 491 C TRP A 59 13.743 19.044 0.419 1.00 16.68 C ATOM 492 O TRP A 59 13.417 18.098 1.148 1.00 16.15 O ATOM 493 CB TRP A 59 16.080 19.769 1.076 1.00 15.10 C ATOM 494 CG TRP A 59 16.704 19.228 -0.178 1.00 14.79 C ATOM 495 CD1 TRP A 59 17.096 17.948 -0.394 1.00 16.97 C ATOM 496 CD2 TRP A 59 17.023 19.956 -1.373 1.00 19.29 C ATOM 497 NE1 TRP A 59 17.640 17.822 -1.645 1.00 20.71 N ATOM 498 CE2 TRP A 59 17.610 19.036 -2.274 1.00 19.09 C ATOM 499 CE3 TRP A 59 16.879 21.289 -1.776 1.00 18.48 C ATOM 500 CZ2 TRP A 59 18.050 19.404 -3.547 1.00 17.59 C ATOM 501 CZ3 TRP A 59 17.321 21.659 -3.051 1.00 17.26 C ATOM 502 CH2 TRP A 59 17.899 20.715 -3.917 1.00 18.80 C ATOM 503 N PRO A 60 13.305 19.147 -0.843 1.00 15.20 N ATOM 504 CA PRO A 60 12.475 18.096 -1.434 1.00 15.66 C ATOM 505 C PRO A 60 13.176 16.755 -1.683 1.00 17.09 C ATOM 506 O PRO A 60 14.331 16.699 -2.115 1.00 12.22 O ATOM 507 CB PRO A 60 12.026 18.711 -2.765 1.00 12.88 C ATOM 508 CG PRO A 60 12.165 20.160 -2.559 1.00 11.28 C ATOM 509 CD PRO A 60 13.420 20.291 -1.761 1.00 11.93 C ATOM 510 N ILE A 61 12.471 15.679 -1.357 1.00 15.72 N ATOM 511 CA ILE A 61 12.957 14.331 -1.618 1.00 13.49 C ATOM 512 C ILE A 61 11.942 13.799 -2.637 1.00 13.24 C ATOM 513 O ILE A 61 10.725 13.948 -2.454 1.00 9.43 O ATOM 514 CB ILE A 61 13.041 13.460 -0.321 1.00 12.37 C ATOM 515 CG1 ILE A 61 13.571 12.066 -0.650 1.00 9.30 C ATOM 516 CG2 ILE A 61 11.720 13.419 0.401 1.00 6.73 C ATOM 517 CD1 ILE A 61 13.922 11.251 0.563 1.00 9.15 C ATOM 518 N LEU A 62 12.455 13.292 -3.761 1.00 15.98 N ATOM 519 CA LEU A 62 11.612 12.777 -4.837 1.00 15.83 C ATOM 520 C LEU A 62 11.433 11.262 -4.844 1.00 16.09 C ATOM 521 O LEU A 62 12.397 10.501 -4.704 1.00 13.79 O ATOM 522 CB LEU A 62 12.133 13.260 -6.199 1.00 13.32 C ATOM 523 CG LEU A 62 12.251 14.789 -6.322 1.00 17.66 C ATOM 524 CD1 LEU A 62 12.887 15.165 -7.649 1.00 18.40 C ATOM 525 CD2 LEU A 62 10.888 15.438 -6.185 1.00 15.86 C ATOM 526 N SER A 63 10.187 10.848 -5.037 1.00 15.37 N ATOM 527 CA SER A 63 9.808 9.441 -5.095 1.00 22.00 C ATOM 528 C SER A 63 10.508 8.686 -6.231 1.00 24.46 C ATOM 529 O SER A 63 10.506 7.455 -6.251 1.00 24.84 O ATOM 530 CB SER A 63 8.297 9.320 -5.281 1.00 23.38 C ATOM 531 OG SER A 63 7.877 10.015 -6.448 1.00 31.55 O ATOM 532 N SER A 64 11.050 9.431 -7.196 1.00 26.71 N ATOM 533 CA SER A 64 11.749 8.851 -8.335 1.00 25.72 C ATOM 534 C SER A 64 13.210 8.565 -8.039 1.00 27.39 C ATOM 535 O SER A 64 13.919 8.009 -8.879 1.00 29.29 O ATOM 536 CB SER A 64 11.643 9.777 -9.538 1.00 26.81 C ATOM 537 OG SER A 64 11.907 11.115 -9.174 1.00 29.06 O ATOM 538 N GLY A 65 13.667 8.997 -6.867 1.00 27.56 N ATOM 539 CA GLY A 65 15.045 8.766 -6.475 1.00 30.10 C ATOM 540 C GLY A 65 16.052 9.749 -7.025 1.00 28.36 C ATOM 541 O GLY A 65 17.212 9.735 -6.622 1.00 28.43 O ATOM 542 N ASP A 66 15.633 10.572 -7.979 1.00 28.34 N ATOM 543 CA ASP A 66 16.521 11.580 -8.543 1.00 26.25 C ATOM 544 C ASP A 66 16.563 12.724 -7.546 1.00 23.83 C ATOM 545 O ASP A 66 15.600 12.922 -6.806 1.00 21.25 O ATOM 546 CB ASP A 66 15.976 12.101 -9.875 1.00 32.67 C ATOM 547 CG ASP A 66 15.784 11.002 -10.901 1.00 37.02 C ATOM 548 OD1 ASP A 66 16.519 9.987 -10.848 1.00 36.75 O ATOM 549 OD2 ASP A 66 14.886 11.154 -11.757 1.00 39.10 O ATOM 550 N VAL A 67 17.684 13.441 -7.503 1.00 21.82 N ATOM 551 CA VAL A 67 17.852 14.591 -6.608 1.00 19.63 C ATOM 552 C VAL A 67 17.104 15.802 -7.174 1.00 21.82 C ATOM 553 O VAL A 67 17.172 16.065 -8.374 1.00 21.80 O ATOM 554 CB VAL A 67 19.343 14.969 -6.439 1.00 17.67 C ATOM 555 CG1 VAL A 67 19.478 16.291 -5.706 1.00 16.53 C ATOM 556 CG2 VAL A 67 20.064 13.875 -5.674 1.00 22.74 C ATOM 557 N TYR A 68 16.407 16.535 -6.309 1.00 19.62 N ATOM 558 CA TYR A 68 15.660 17.706 -6.742 1.00 20.40 C ATOM 559 C TYR A 68 16.570 18.692 -7.484 1.00 22.71 C ATOM 560 O TYR A 68 17.655 19.024 -7.001 1.00 26.26 O ATOM 561 CB TYR A 68 15.000 18.390 -5.542 1.00 19.58 C ATOM 562 CG TYR A 68 14.118 19.553 -5.932 1.00 19.86 C ATOM 563 CD1 TYR A 68 12.920 19.338 -6.620 1.00 17.42 C ATOM 564 CD2 TYR A 68 14.497 20.869 -5.648 1.00 15.49 C ATOM 565 CE1 TYR A 68 12.121 20.400 -7.023 1.00 18.25 C ATOM 566 CE2 TYR A 68 13.710 21.936 -6.043 1.00 17.74 C ATOM 567 CZ TYR A 68 12.521 21.693 -6.737 1.00 20.52 C ATOM 568 OH TYR A 68 11.763 22.743 -7.180 1.00 13.96 O ATOM 569 N SER A 69 16.114 19.184 -8.636 1.00 23.26 N ATOM 570 CA SER A 69 16.909 20.121 -9.427 1.00 25.40 C ATOM 571 C SER A 69 16.135 21.318 -9.974 1.00 24.32 C ATOM 572 O SER A 69 16.517 21.887 -10.998 1.00 24.25 O ATOM 573 CB SER A 69 17.609 19.387 -10.577 1.00 27.85 C ATOM 574 OG SER A 69 16.663 18.710 -11.393 1.00 30.98 O ATOM 575 N GLY A 70 15.020 21.665 -9.339 1.00 20.14 N ATOM 576 CA GLY A 70 14.276 22.821 -9.794 1.00 22.80 C ATOM 577 C GLY A 70 12.846 22.698 -10.277 1.00 24.84 C ATOM 578 O GLY A 70 12.153 23.719 -10.391 1.00 29.68 O ATOM 579 N GLY A 71 12.384 21.495 -10.586 1.00 26.12 N ATOM 580 CA GLY A 71 11.016 21.368 -11.067 1.00 24.33 C ATOM 581 C GLY A 71 9.976 21.335 -9.966 1.00 21.35 C ATOM 582 O GLY A 71 10.106 22.008 -8.945 1.00 21.02 O ATOM 583 N SER A 72 8.917 20.566 -10.197 1.00 23.60 N ATOM 584 CA SER A 72 7.859 20.408 -9.217 1.00 22.46 C ATOM 585 C SER A 72 8.545 19.735 -8.039 1.00 20.15 C ATOM 586 O SER A 72 9.312 18.790 -8.221 1.00 22.84 O ATOM 587 CB SER A 72 6.748 19.518 -9.766 1.00 24.32 C ATOM 588 OG SER A 72 5.638 19.502 -8.884 1.00 36.69 O ATOM 589 N PRO A 73 8.316 20.238 -6.823 1.00 18.24 N ATOM 590 CA PRO A 73 8.917 19.705 -5.602 1.00 15.58 C ATOM 591 C PRO A 73 8.303 18.407 -5.090 1.00 16.86 C ATOM 592 O PRO A 73 8.988 17.560 -4.514 1.00 16.62 O ATOM 593 CB PRO A 73 8.702 20.844 -4.614 1.00 14.18 C ATOM 594 CG PRO A 73 7.376 21.378 -5.021 1.00 5.44 C ATOM 595 CD PRO A 73 7.447 21.396 -6.518 1.00 15.00 C ATOM 596 N GLY A 74 7.011 18.243 -5.328 1.00 15.99 N ATOM 597 CA GLY A 74 6.342 17.061 -4.840 1.00 16.17 C ATOM 598 C GLY A 74 5.851 17.373 -3.449 1.00 12.73 C ATOM 599 O GLY A 74 6.012 18.499 -2.997 1.00 16.30 O ATOM 600 N ALA A 75 5.305 16.378 -2.755 1.00 10.83 N ATOM 601 CA ALA A 75 4.767 16.581 -1.415 1.00 10.10 C ATOM 602 C ALA A 75 5.709 16.254 -0.267 1.00 10.52 C ATOM 603 O ALA A 75 5.426 16.633 0.876 1.00 8.29 O ATOM 604 CB ALA A 75 3.465 15.783 -1.257 1.00 8.15 C ATOM 605 N ASP A 76 6.801 15.535 -0.554 1.00 11.09 N ATOM 606 CA ASP A 76 7.757 15.102 0.480 1.00 5.21 C ATOM 607 C ASP A 76 9.018 15.936 0.625 1.00 7.13 C ATOM 608 O ASP A 76 9.604 16.382 -0.359 1.00 7.25 O ATOM 609 CB ASP A 76 8.183 13.654 0.245 1.00 8.13 C ATOM 610 CG ASP A 76 7.029 12.753 -0.109 1.00 9.58 C ATOM 611 OD1 ASP A 76 5.957 12.850 0.513 1.00 11.62 O ATOM 612 OD2 ASP A 76 7.190 11.945 -1.027 1.00 9.53 O ATOM 613 N ARG A 77 9.470 16.052 1.871 1.00 10.75 N ATOM 614 CA ARG A 77 10.660 16.816 2.224 1.00 11.16 C ATOM 615 C ARG A 77 11.535 16.146 3.281 1.00 9.59 C ATOM 616 O ARG A 77 11.062 15.378 4.112 1.00 11.17 O ATOM 617 CB ARG A 77 10.254 18.192 2.793 1.00 7.52 C ATOM 618 CG ARG A 77 9.191 18.927 2.007 1.00 8.31 C ATOM 619 CD ARG A 77 9.750 19.530 0.710 1.00 7.60 C ATOM 620 NE ARG A 77 8.715 20.334 0.062 1.00 7.18 N ATOM 621 CZ ARG A 77 8.010 19.955 -0.992 1.00 5.01 C ATOM 622 NH1 ARG A 77 8.228 18.778 -1.541 1.00 9.66 N ATOM 623 NH2 ARG A 77 7.078 20.755 -1.488 1.00 8.40 N ATOM 624 N VAL A 78 12.815 16.490 3.243 1.00 10.31 N ATOM 625 CA VAL A 78 13.802 16.052 4.218 1.00 12.20 C ATOM 626 C VAL A 78 14.140 17.351 4.961 1.00 12.32 C ATOM 627 O VAL A 78 14.352 18.385 4.339 1.00 10.68 O ATOM 628 CB VAL A 78 15.104 15.551 3.551 1.00 11.95 C ATOM 629 CG1 VAL A 78 16.174 15.351 4.589 1.00 15.22 C ATOM 630 CG2 VAL A 78 14.864 14.266 2.854 1.00 16.65 C ATOM 631 N VAL A 79 14.124 17.316 6.282 1.00 12.26 N ATOM 632 CA VAL A 79 14.451 18.507 7.049 1.00 13.82 C ATOM 633 C VAL A 79 15.756 18.265 7.784 1.00 10.09 C ATOM 634 O VAL A 79 15.899 17.290 8.512 1.00 11.22 O ATOM 635 CB VAL A 79 13.290 18.932 8.022 1.00 12.95 C ATOM 636 CG1 VAL A 79 13.713 20.097 8.889 1.00 10.99 C ATOM 637 CG2 VAL A 79 12.062 19.368 7.206 1.00 13.32 C ATOM 638 N PHE A 80 16.749 19.086 7.476 1.00 12.20 N ATOM 639 CA PHE A 80 18.056 18.985 8.118 1.00 17.07 C ATOM 640 C PHE A 80 18.367 20.322 8.787 1.00 16.93 C ATOM 641 O PHE A 80 17.714 21.332 8.477 1.00 19.28 O ATOM 642 CB PHE A 80 19.138 18.620 7.099 1.00 11.03 C ATOM 643 CG PHE A 80 19.253 19.585 5.970 1.00 13.28 C ATOM 644 CD1 PHE A 80 20.067 20.707 6.081 1.00 12.81 C ATOM 645 CD2 PHE A 80 18.540 19.383 4.794 1.00 11.01 C ATOM 646 CE1 PHE A 80 20.168 21.614 5.049 1.00 12.62 C ATOM 647 CE2 PHE A 80 18.633 20.283 3.751 1.00 12.96 C ATOM 648 CZ PHE A 80 19.451 21.407 3.879 1.00 12.98 C ATOM 649 N ASN A 81 19.315 20.330 9.727 1.00 19.30 N ATOM 650 CA ASN A 81 19.672 21.565 10.415 1.00 14.25 C ATOM 651 C ASN A 81 20.982 22.171 9.942 1.00 17.23 C ATOM 652 O ASN A 81 21.649 21.639 9.042 1.00 15.63 O ATOM 653 CB ASN A 81 19.650 21.382 11.932 1.00 12.17 C ATOM 654 CG ASN A 81 20.797 20.536 12.458 1.00 11.58 C ATOM 655 OD1 ASN A 81 21.768 20.242 11.750 1.00 11.03 O ATOM 656 ND2 ASN A 81 20.703 20.165 13.736 1.00 14.45 N ATOM 657 N GLU A 82 21.341 23.293 10.551 1.00 20.06 N ATOM 658 CA GLU A 82 22.559 24.031 10.233 1.00 20.59 C ATOM 659 C GLU A 82 23.816 23.167 10.237 1.00 25.07 C ATOM 660 O GLU A 82 24.774 23.451 9.505 1.00 25.96 O ATOM 661 CB GLU A 82 22.743 25.150 11.256 1.00 28.63 C ATOM 662 CG GLU A 82 23.688 26.259 10.818 1.00 35.49 C ATOM 663 CD GLU A 82 23.046 27.204 9.816 1.00 39.54 C ATOM 664 OE1 GLU A 82 21.973 27.753 10.136 1.00 46.71 O ATOM 665 OE2 GLU A 82 23.612 27.410 8.720 1.00 39.55 O ATOM 666 N ASN A 83 23.814 22.122 11.063 1.00 25.11 N ATOM 667 CA ASN A 83 24.967 21.234 11.183 1.00 27.06 C ATOM 668 C ASN A 83 24.975 19.995 10.308 1.00 26.58 C ATOM 669 O ASN A 83 25.850 19.148 10.455 1.00 23.33 O ATOM 670 CB ASN A 83 25.150 20.811 12.631 1.00 32.33 C ATOM 671 CG ASN A 83 25.528 21.966 13.528 1.00 38.90 C ATOM 672 OD1 ASN A 83 25.011 22.085 14.641 1.00 43.87 O ATOM 673 ND2 ASN A 83 26.431 22.832 13.053 1.00 36.45 N ATOM 674 N ASN A 84 24.040 19.912 9.372 1.00 22.40 N ATOM 675 CA ASN A 84 23.941 18.751 8.499 1.00 20.87 C ATOM 676 C ASN A 84 23.538 17.512 9.293 1.00 22.25 C ATOM 677 O ASN A 84 24.146 16.453 9.165 1.00 20.58 O ATOM 678 CB ASN A 84 25.256 18.487 7.795 1.00 17.61 C ATOM 679 CG ASN A 84 25.112 17.517 6.665 1.00 16.98 C ATOM 680 OD1 ASN A 84 24.013 17.294 6.171 1.00 9.84 O ATOM 681 ND2 ASN A 84 26.237 16.955 6.214 1.00 21.29 N ATOM 682 N GLN A 85 22.564 17.692 10.177 1.00 21.69 N ATOM 683 CA GLN A 85 22.032 16.611 10.989 1.00 21.52 C ATOM 684 C GLN A 85 20.590 16.464 10.554 1.00 22.22 C ATOM 685 O GLN A 85 19.888 17.472 10.415 1.00 23.63 O ATOM 686 CB GLN A 85 22.064 16.980 12.468 1.00 24.76 C ATOM 687 CG GLN A 85 23.450 17.212 13.030 1.00 27.45 C ATOM 688 CD GLN A 85 23.401 17.553 14.496 1.00 29.14 C ATOM 689 OE1 GLN A 85 22.926 18.623 14.878 1.00 36.26 O ATOM 690 NE2 GLN A 85 23.850 16.631 15.334 1.00 31.57 N ATOM 691 N LEU A 86 20.150 15.231 10.324 1.00 16.11 N ATOM 692 CA LEU A 86 18.785 14.990 9.899 1.00 16.08 C ATOM 693 C LEU A 86 17.814 15.245 11.040 1.00 14.78 C ATOM 694 O LEU A 86 17.985 14.718 12.128 1.00 13.79 O ATOM 695 CB LEU A 86 18.627 13.555 9.375 1.00 17.22 C ATOM 696 CG LEU A 86 17.218 13.085 8.982 1.00 17.14 C ATOM 697 CD1 LEU A 86 16.747 13.824 7.747 1.00 15.06 C ATOM 698 CD2 LEU A 86 17.201 11.576 8.751 1.00 14.77 C ATOM 699 N ALA A 87 16.809 16.077 10.783 1.00 17.24 N ATOM 700 CA ALA A 87 15.788 16.390 11.777 1.00 16.74 C ATOM 701 C ALA A 87 14.553 15.521 11.553 1.00 15.59 C ATOM 702 O ALA A 87 13.907 15.118 12.515 1.00 19.50 O ATOM 703 CB ALA A 87 15.415 17.849 11.707 1.00 18.94 C ATOM 704 N GLY A 88 14.226 15.245 10.290 1.00 13.44 N ATOM 705 CA GLY A 88 13.068 14.421 9.973 1.00 10.24 C ATOM 706 C GLY A 88 12.673 14.438 8.508 1.00 7.33 C ATOM 707 O GLY A 88 13.198 15.227 7.722 1.00 10.70 O ATOM 708 N VAL A 89 11.802 13.505 8.130 1.00 8.99 N ATOM 709 CA VAL A 89 11.265 13.382 6.772 1.00 8.52 C ATOM 710 C VAL A 89 9.768 13.657 6.960 1.00 9.91 C ATOM 711 O VAL A 89 9.113 12.997 7.767 1.00 7.43 O ATOM 712 CB VAL A 89 11.453 11.960 6.196 1.00 11.00 C ATOM 713 CG1 VAL A 89 10.912 11.890 4.793 1.00 8.40 C ATOM 714 CG2 VAL A 89 12.923 11.574 6.197 1.00 9.10 C ATOM 715 N ILE A 90 9.247 14.661 6.256 1.00 12.20 N ATOM 716 CA ILE A 90 7.844 15.065 6.397 1.00 13.32 C ATOM 717 C ILE A 90 7.085 15.094 5.070 1.00 11.86 C ATOM 718 O ILE A 90 7.684 15.093 4.002 1.00 15.12 O ATOM 719 CB ILE A 90 7.759 16.455 7.068 1.00 12.95 C ATOM 720 CG1 ILE A 90 8.425 17.500 6.168 1.00 12.63 C ATOM 721 CG2 ILE A 90 8.445 16.420 8.437 1.00 10.66 C ATOM 722 CD1 ILE A 90 8.434 18.886 6.741 1.00 11.57 C ATOM 723 N THR A 91 5.765 15.158 5.131 1.00 10.96 N ATOM 724 CA THR A 91 5.003 15.160 3.901 1.00 11.12 C ATOM 725 C THR A 91 3.666 15.887 3.974 1.00 10.68 C ATOM 726 O THR A 91 3.024 15.934 5.021 1.00 9.06 O ATOM 727 CB THR A 91 4.756 13.699 3.410 1.00 13.67 C ATOM 728 OG1 THR A 91 4.087 13.721 2.140 1.00 11.48 O ATOM 729 CG2 THR A 91 3.910 12.916 4.418 1.00 10.92 C ATOM 730 N HIS A 92 3.279 16.478 2.844 1.00 12.02 N ATOM 731 CA HIS A 92 2.009 17.181 2.695 1.00 13.11 C ATOM 732 C HIS A 92 0.900 16.142 2.578 1.00 14.34 C ATOM 733 O HIS A 92 -0.270 16.444 2.837 1.00 13.32 O ATOM 734 CB HIS A 92 2.007 18.027 1.411 1.00 11.08 C ATOM 735 CG HIS A 92 2.671 19.358 1.559 1.00 12.03 C ATOM 736 ND1 HIS A 92 2.367 20.225 2.580 1.00 12.93 N ATOM 737 CD2 HIS A 92 3.639 19.953 0.822 1.00 11.13 C ATOM 738 CE1 HIS A 92 3.123 21.307 2.471 1.00 13.10 C ATOM 739 NE2 HIS A 92 3.899 21.164 1.415 1.00 9.66 N ATOM 740 N THR A 93 1.265 14.947 2.102 1.00 16.42 N ATOM 741 CA THR A 93 0.308 13.850 1.924 1.00 15.00 C ATOM 742 C THR A 93 -0.304 13.477 3.262 1.00 13.58 C ATOM 743 O THR A 93 0.397 13.080 4.172 1.00 18.36 O ATOM 744 CB THR A 93 0.977 12.605 1.302 1.00 16.26 C ATOM 745 OG1 THR A 93 1.548 12.956 0.037 1.00 17.05 O ATOM 746 CG2 THR A 93 -0.036 11.494 1.090 1.00 16.63 C ATOM 747 N GLY A 94 -1.613 13.625 3.376 1.00 14.91 N ATOM 748 CA GLY A 94 -2.283 13.315 4.622 1.00 19.48 C ATOM 749 C GLY A 94 -2.491 14.535 5.502 1.00 20.21 C ATOM 750 O GLY A 94 -3.174 14.459 6.518 1.00 24.08 O ATOM 751 N ALA A 95 -1.882 15.656 5.146 1.00 21.11 N ATOM 752 CA ALA A 95 -2.047 16.873 5.932 1.00 21.41 C ATOM 753 C ALA A 95 -2.968 17.833 5.171 1.00 21.80 C ATOM 754 O ALA A 95 -3.119 17.727 3.946 1.00 25.31 O ATOM 755 CB ALA A 95 -0.690 17.513 6.207 1.00 16.22 C ATOM 756 N SER A 96 -3.610 18.742 5.902 1.00 22.54 N ATOM 757 CA SER A 96 -4.521 19.721 5.303 1.00 23.61 C ATOM 758 C SER A 96 -3.808 20.974 4.803 1.00 22.87 C ATOM 759 O SER A 96 -2.848 21.445 5.420 1.00 22.24 O ATOM 760 CB SER A 96 -5.597 20.136 6.305 1.00 23.30 C ATOM 761 OG SER A 96 -6.375 19.022 6.685 1.00 34.69 O ATOM 762 N GLY A 97 -4.316 21.531 3.707 1.00 22.76 N ATOM 763 CA GLY A 97 -3.740 22.730 3.145 1.00 20.81 C ATOM 764 C GLY A 97 -2.252 22.617 2.948 1.00 21.22 C ATOM 765 O GLY A 97 -1.780 21.697 2.297 1.00 23.74 O ATOM 766 N ASN A 98 -1.506 23.542 3.535 1.00 20.93 N ATOM 767 CA ASN A 98 -0.052 23.527 3.408 1.00 18.03 C ATOM 768 C ASN A 98 0.666 22.932 4.595 1.00 10.93 C ATOM 769 O ASN A 98 1.885 23.023 4.706 1.00 10.17 O ATOM 770 CB ASN A 98 0.479 24.926 3.124 1.00 23.20 C ATOM 771 CG ASN A 98 0.294 25.323 1.687 1.00 24.41 C ATOM 772 OD1 ASN A 98 0.813 24.664 0.782 1.00 26.94 O ATOM 773 ND2 ASN A 98 -0.460 26.394 1.459 1.00 26.77 N ATOM 774 N ASN A 99 -0.084 22.267 5.459 1.00 13.30 N ATOM 775 CA ASN A 99 0.501 21.638 6.627 1.00 12.76 C ATOM 776 C ASN A 99 1.246 20.387 6.218 1.00 10.33 C ATOM 777 O ASN A 99 1.127 19.906 5.076 1.00 7.57 O ATOM 778 CB ASN A 99 -0.570 21.263 7.647 1.00 15.70 C ATOM 779 CG ASN A 99 -1.323 22.465 8.175 1.00 20.01 C ATOM 780 OD1 ASN A 99 -0.812 23.578 8.185 1.00 24.77 O ATOM 781 ND2 ASN A 99 -2.551 22.239 8.617 1.00 24.79 N ATOM 782 N PHE A 100 2.017 19.872 7.164 1.00 10.41 N ATOM 783 CA PHE A 100 2.822 18.664 6.988 1.00 12.90 C ATOM 784 C PHE A 100 2.477 17.700 8.118 1.00 14.03 C ATOM 785 O PHE A 100 1.837 18.082 9.104 1.00 14.98 O ATOM 786 CB PHE A 100 4.319 18.960 7.160 1.00 10.83 C ATOM 787 CG PHE A 100 4.961 19.615 6.002 1.00 12.16 C ATOM 788 CD1 PHE A 100 5.185 18.914 4.829 1.00 12.66 C ATOM 789 CD2 PHE A 100 5.423 20.926 6.103 1.00 10.36 C ATOM 790 CE1 PHE A 100 5.873 19.513 3.764 1.00 10.10 C ATOM 791 CE2 PHE A 100 6.101 21.524 5.056 1.00 9.81 C ATOM 792 CZ PHE A 100 6.327 20.812 3.883 1.00 10.27 C ATOM 793 N VAL A 101 2.898 16.455 7.950 1.00 17.15 N ATOM 794 CA VAL A 101 2.764 15.406 8.953 1.00 14.30 C ATOM 795 C VAL A 101 4.087 14.672 8.764 1.00 14.92 C ATOM 796 O VAL A 101 4.722 14.797 7.704 1.00 15.96 O ATOM 797 CB VAL A 101 1.590 14.428 8.712 1.00 11.76 C ATOM 798 CG1 VAL A 101 0.264 15.152 8.831 1.00 14.68 C ATOM 799 CG2 VAL A 101 1.733 13.735 7.375 1.00 11.70 C ATOM 800 N GLU A 102 4.562 14.008 9.811 1.00 15.20 N ATOM 801 CA GLU A 102 5.810 13.251 9.735 1.00 15.24 C ATOM 802 C GLU A 102 5.593 11.913 9.026 1.00 16.23 C ATOM 803 O GLU A 102 4.541 11.288 9.165 1.00 17.60 O ATOM 804 CB GLU A 102 6.352 12.968 11.133 1.00 18.48 C ATOM 805 CG GLU A 102 7.191 14.067 11.734 1.00 22.99 C ATOM 806 CD GLU A 102 7.974 13.578 12.948 1.00 28.16 C ATOM 807 OE1 GLU A 102 8.955 12.817 12.762 1.00 32.47 O ATOM 808 OE2 GLU A 102 7.613 13.947 14.089 1.00 28.49 O ATOM 809 N CYS A 103 6.593 11.489 8.262 1.00 17.80 N ATOM 810 CA CYS A 103 6.554 10.208 7.559 1.00 19.82 C ATOM 811 C CYS A 103 6.906 9.134 8.587 1.00 22.87 C ATOM 812 O CYS A 103 7.896 9.269 9.311 1.00 27.37 O ATOM 813 CB CYS A 103 7.560 10.198 6.408 1.00 14.03 C ATOM 814 SG CYS A 103 7.108 11.364 5.097 1.00 14.16 S ATOM 815 N THR A 104 6.079 8.095 8.671 1.00 25.05 N ATOM 816 CA THR A 104 6.284 7.017 9.640 1.00 27.61 C ATOM 817 C THR A 104 7.425 6.061 9.290 1.00 25.44 C ATOM 818 O THR A 104 8.110 5.594 10.227 1.00 25.65 O ATOM 819 CB THR A 104 5.002 6.226 9.836 1.00 27.70 C ATOM 820 OG1 THR A 104 4.411 5.965 8.561 1.00 35.54 O ATOM 821 CG2 THR A 104 4.032 7.019 10.652 1.00 37.35 C ATOM 822 OXT THR A 104 7.623 5.797 8.091 1.00 23.01 O TER 823 THR A 104 HETATM 824 O HOH 107 16.839 10.697 -2.669 1.00 10.87 O HETATM 825 O HOH 108 8.367 14.858 -3.179 1.00 9.10 O HETATM 826 O HOH 109 0.266 44.375 28.280 1.00 13.38 O HETATM 827 O HOH 110 3.693 11.391 -0.366 1.00 6.44 O HETATM 828 O HOH 111 5.825 3.189 -3.752 1.00 26.43 O HETATM 829 O HOH 112 15.440 5.460 -5.448 1.00 43.69 O HETATM 830 O HOH 113 20.628 11.103 6.748 1.00 25.48 O HETATM 831 O HOH 114 18.646 8.073 -4.033 1.00 18.01 O HETATM 832 O HOH 115 20.726 27.974 0.799 1.00 29.58 O HETATM 833 O HOH 116 13.966 26.840 12.002 1.00 18.56 O HETATM 834 O HOH 117 16.528 15.678 -3.486 1.00 17.79 O HETATM 835 O HOH 118 8.037 12.691 -4.973 1.00 29.74 O HETATM 836 O HOH 119 3.179 13.790 12.187 1.00 19.27 O HETATM 837 O HOH 120 9.826 2.441 10.310 1.00 42.06 O HETATM 838 O HOH 121 -4.675 31.773 26.000 1.00 24.53 O HETATM 839 O HOH 122 -2.088 42.148 29.428 1.00 36.96 O HETATM 840 O HOH 123 4.817 49.529 27.296 1.00 39.88 O HETATM 841 O HOH 124 4.211 42.587 26.602 1.00 9.37 O HETATM 842 O HOH 125 18.834 34.022 24.933 1.00 37.47 O HETATM 843 O HOH 126 5.936 39.572 7.730 1.00 21.94 O HETATM 844 O HOH 127 5.779 30.549 5.741 1.00 23.93 O HETATM 845 O HOH 128 13.170 38.778 12.880 1.00 50.13 O HETATM 846 O HOH 129 -3.276 26.458 10.272 1.00 43.78 O HETATM 847 O HOH 130 -0.749 33.995 3.727 1.00 50.83 O HETATM 848 O HOH 131 7.646 43.735 35.567 1.00 42.62 O HETATM 849 O HOH 132 2.185 26.044 21.069 1.00 27.75 O HETATM 850 O HOH 133 -0.408 10.198 5.065 1.00 18.67 O HETATM 851 O HOH 134 15.369 13.032 -3.972 1.00 20.62 O HETATM 852 O HOH 135 23.825 13.682 -2.735 1.00 28.56 O HETATM 853 O HOH 136 1.126 43.316 2.856 1.00 21.65 O HETATM 854 O HOH 137 6.601 23.404 0.863 1.00 25.87 O HETATM 855 O HOH 138 10.747 56.379 17.000 1.00 44.71 O HETATM 856 O HOH 139 13.357 14.939 22.513 1.00 23.27 O HETATM 857 O HOH 140 12.671 18.544 -10.183 1.00 33.56 O HETATM 858 O HOH 141 9.989 9.454 11.129 1.00 49.04 O HETATM 859 O HOH 142 10.548 12.452 10.432 1.00 28.03 O HETATM 860 O HOH 143 -0.500 31.929 28.169 1.00 28.47 O HETATM 861 O HOH 144 8.363 2.928 7.268 1.00 17.08 O HETATM 862 O HOH 145 8.352 5.794 -3.431 1.00 26.60 O HETATM 863 O HOH 146 23.662 19.608 -4.777 1.00 47.23 O HETATM 864 O HOH 147 9.917 25.375 -6.648 1.00 15.51 O HETATM 865 O HOH 148 16.137 29.428 -6.722 1.00 25.46 O HETATM 866 O HOH 149 -0.503 18.966 10.313 1.00 41.89 O HETATM 867 O HOH 150 1.688 27.971 25.248 1.00 43.98 O HETATM 868 O HOH 151 3.676 53.760 27.286 1.00 40.98 O HETATM 869 O HOH 152 7.426 53.249 20.465 1.00 34.33 O HETATM 870 O HOH 153 5.299 45.530 33.379 1.00 19.82 O HETATM 871 O HOH 154 -3.084 18.945 18.126 1.00 44.11 O HETATM 872 O HOH 155 2.765 8.413 5.421 1.00 30.70 O HETATM 873 O HOH 156 20.939 19.603 -7.507 1.00 25.62 O HETATM 874 O HOH 157 4.929 13.531 14.543 1.00 31.56 O HETATM 875 O HOH 158 12.927 43.256 15.605 1.00 49.20 O HETATM 876 O HOH 159 16.065 38.376 27.749 1.00 36.93 O HETATM 877 O HOH 160 12.896 33.006 27.397 1.00 38.01 O HETATM 878 O HOH 161 -7.604 31.345 9.939 1.00 43.94 O HETATM 879 O HOH 162 -8.221 32.443 13.175 1.00 26.12 O HETATM 880 O HOH 163 -7.360 42.402 4.102 1.00 42.31 O HETATM 881 O HOH 164 -4.962 44.274 10.565 1.00 32.09 O HETATM 882 O HOH 165 -7.087 40.504 16.134 1.00 34.26 O HETATM 883 O HOH 166 -4.579 24.919 14.129 1.00 28.69 O HETATM 884 O HOH 167 6.643 52.364 25.077 1.00 39.71 O HETATM 885 O HOH 168 1.146 51.970 30.768 1.00 43.38 O HETATM 886 O HOH 169 16.355 30.344 4.690 1.00 31.03 O HETATM 887 O HOH 170 1.209 9.093 -1.667 1.00 32.09 O HETATM 888 O HOH 171 28.733 20.901 8.630 1.00 32.06 O HETATM 889 O HOH 172 1.348 23.873 10.696 1.00 35.39 O HETATM 890 O HOH 173 -2.452 27.761 5.777 1.00 29.41 O HETATM 891 O HOH 174 -0.721 34.825 28.712 1.00 19.24 O HETATM 892 O HOH 175 0.912 35.043 26.571 1.00 33.04 O HETATM 893 O HOH 176 -8.797 49.728 27.643 1.00 23.62 O HETATM 894 O HOH 177 26.130 15.457 -2.918 1.00 27.20 O HETATM 895 O HOH 178 12.728 -2.244 6.426 1.00 30.60 O HETATM 896 O HOH 179 6.312 9.705 12.883 1.00 32.34 O HETATM 897 O HOH 180 19.731 27.327 3.282 1.00 28.73 O HETATM 898 O HOH 181 -1.105 6.428 -4.195 1.00 33.26 O HETATM 899 O HOH 182 11.192 3.116 -2.871 1.00 34.29 O HETATM 900 O HOH 183 25.759 11.828 -1.486 1.00 37.05 O HETATM 901 O HOH 184 24.169 23.106 -7.803 1.00 37.97 O HETATM 902 O HOH 185 22.212 26.961 -8.391 1.00 35.57 O HETATM 903 O HOH 186 26.498 31.722 3.441 1.00 34.80 O HETATM 904 O HOH 187 31.533 24.547 -0.382 1.00 33.11 O HETATM 905 O HOH 188 11.452 24.245 16.508 1.00 34.17 O HETATM 906 O HOH 189 -3.212 18.855 8.911 1.00 30.54 O HETATM 907 O HOH 190 5.460 13.344 -4.124 1.00 35.99 O HETATM 908 O HOH 191 22.382 13.130 10.481 1.00 28.88 O HETATM 909 O HOH 192 -0.980 49.165 31.092 1.00 35.53 O HETATM 910 O HOH 193 19.676 41.679 18.950 1.00 32.78 O HETATM 911 O HOH 194 3.365 31.172 4.322 1.00 34.20 O HETATM 912 O HOH 195 9.917 21.406 18.381 1.00 33.76 O HETATM 913 O HOH 196 1.782 41.904 28.192 1.00 28.76 O HETATM 914 O HOH 197 -6.354 35.395 33.052 1.00 31.86 O HETATM 915 O HOH 198 1.535 53.796 15.972 1.00 33.15 O CONECT 21 22 23 31 CONECT 22 21 CONECT 23 21 CONECT 24 25 32 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 32 CONECT 31 21 CONECT 32 24 30 CONECT 52 109 CONECT 85 814 CONECT 109 52 CONECT 814 85 CONECT 912 969 CONECT 945 1674 CONECT 969 912 CONECT 1674 945 MASTER 42 0 0 2 12 0 0 12 1774 5 20 19 END