USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 442 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 CYS SG : rot 170:sc= 0.225 USER MOD Set 1.2: A 54 ASN : amide:sc= -2.03 K(o=2.4,f=0.76!) USER MOD Set 1.3: A 57 CYS SG : rot 85:sc= 0.944 USER MOD Set 1.4: A 79 CYS SG : rot -64:sc= 1.13 USER MOD Set 1.5: A 82 CYS SG : rot 66:sc= 2.16 USER MOD Set 2.1: A 39 CYS SG : rot 172:sc= -0.841 USER MOD Set 2.2: A 41 CYS SG : rot -85:sc= -2.36 USER MOD Set 2.3: A 63 HIS : no HE2:sc= -0.283 X(o=-3.4,f=-3.9) USER MOD Set 2.4: A 66 CYS SG : rot -178:sc= 0.0601 USER MOD Set 3.1: A 37 THR OG1 : rot -150:sc= -0.0275 USER MOD Set 3.2: A 42 HIS : no HD1:sc= -0.033 X(o=-0.06,f=0) USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0759 (180deg=0) USER MOD Single : A 2 SER OG : rot 8:sc= 0.397 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 37:sc= 1.25 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc=-0.00166 X(o=-0.0017,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 168:sc= -0.696 (180deg=-1) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot -99:sc= -0.153 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ -163:sc= -0.0198 (180deg=-0.279) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -58.126 71.045 -2.419 1.00 0.00 N ATOM 2 CA GLY A 1 -57.070 70.325 -3.106 1.00 0.00 C ATOM 3 C GLY A 1 -55.773 71.108 -3.157 1.00 0.00 C ATOM 4 O GLY A 1 -55.759 72.315 -2.915 1.00 0.00 O ATOM 0 H1 GLY A 1 -58.421 70.509 -1.578 1.00 0.00 H new ATOM 0 H2 GLY A 1 -57.776 71.980 -2.128 1.00 0.00 H new ATOM 0 H3 GLY A 1 -58.938 71.163 -3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -56.897 69.373 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -57.392 70.095 -4.122 1.00 0.00 H new ATOM 8 N SER A 2 -54.680 70.420 -3.472 1.00 0.00 N ATOM 9 CA SER A 2 -53.371 71.058 -3.548 1.00 0.00 C ATOM 10 C SER A 2 -52.458 70.310 -4.515 1.00 0.00 C ATOM 11 O SER A 2 -52.836 69.279 -5.072 1.00 0.00 O ATOM 12 CB SER A 2 -52.726 71.116 -2.162 1.00 0.00 C ATOM 13 OG SER A 2 -53.370 72.074 -1.340 1.00 0.00 O ATOM 0 H SER A 2 -54.675 69.421 -3.679 1.00 0.00 H new ATOM 0 HA SER A 2 -53.511 72.074 -3.918 1.00 0.00 H new ATOM 0 HB2 SER A 2 -52.779 70.134 -1.691 1.00 0.00 H new ATOM 0 HB3 SER A 2 -51.670 71.367 -2.259 1.00 0.00 H new ATOM 0 HG SER A 2 -54.172 72.408 -1.793 1.00 0.00 H new ATOM 19 N SER A 3 -51.254 70.839 -4.711 1.00 0.00 N ATOM 20 CA SER A 3 -50.287 70.224 -5.613 1.00 0.00 C ATOM 21 C SER A 3 -48.950 70.957 -5.557 1.00 0.00 C ATOM 22 O SER A 3 -48.816 71.978 -4.884 1.00 0.00 O ATOM 23 CB SER A 3 -50.823 70.227 -7.047 1.00 0.00 C ATOM 24 OG SER A 3 -50.259 69.170 -7.803 1.00 0.00 O ATOM 0 H SER A 3 -50.925 71.691 -4.258 1.00 0.00 H new ATOM 0 HA SER A 3 -50.131 69.194 -5.292 1.00 0.00 H new ATOM 0 HB2 SER A 3 -51.909 70.130 -7.033 1.00 0.00 H new ATOM 0 HB3 SER A 3 -50.594 71.181 -7.522 1.00 0.00 H new ATOM 0 HG SER A 3 -50.618 69.192 -8.715 1.00 0.00 H new ATOM 30 N GLY A 4 -47.961 70.426 -6.271 1.00 0.00 N ATOM 31 CA GLY A 4 -46.647 71.041 -6.289 1.00 0.00 C ATOM 32 C GLY A 4 -45.655 70.264 -7.132 1.00 0.00 C ATOM 33 O GLY A 4 -45.981 69.206 -7.669 1.00 0.00 O ATOM 0 H GLY A 4 -48.047 69.582 -6.837 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -46.730 72.057 -6.675 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -46.271 71.117 -5.269 1.00 0.00 H new ATOM 37 N SER A 5 -44.440 70.791 -7.249 1.00 0.00 N ATOM 38 CA SER A 5 -43.399 70.143 -8.037 1.00 0.00 C ATOM 39 C SER A 5 -42.053 70.830 -7.829 1.00 0.00 C ATOM 40 O SER A 5 -41.972 71.884 -7.198 1.00 0.00 O ATOM 41 CB SER A 5 -43.769 70.159 -9.522 1.00 0.00 C ATOM 42 OG SER A 5 -43.189 69.061 -10.204 1.00 0.00 O ATOM 0 H SER A 5 -44.153 71.665 -6.808 1.00 0.00 H new ATOM 0 HA SER A 5 -43.315 69.109 -7.702 1.00 0.00 H new ATOM 0 HB2 SER A 5 -44.853 70.127 -9.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 -43.431 71.092 -9.974 1.00 0.00 H new ATOM 0 HG SER A 5 -43.442 69.093 -11.150 1.00 0.00 H new ATOM 48 N SER A 6 -40.997 70.225 -8.365 1.00 0.00 N ATOM 49 CA SER A 6 -39.653 70.776 -8.236 1.00 0.00 C ATOM 50 C SER A 6 -38.659 69.984 -9.080 1.00 0.00 C ATOM 51 O SER A 6 -38.902 68.829 -9.426 1.00 0.00 O ATOM 52 CB SER A 6 -39.215 70.768 -6.770 1.00 0.00 C ATOM 53 OG SER A 6 -38.089 71.605 -6.570 1.00 0.00 O ATOM 0 H SER A 6 -41.047 69.353 -8.892 1.00 0.00 H new ATOM 0 HA SER A 6 -39.671 71.804 -8.597 1.00 0.00 H new ATOM 0 HB2 SER A 6 -40.038 71.104 -6.139 1.00 0.00 H new ATOM 0 HB3 SER A 6 -38.974 69.750 -6.465 1.00 0.00 H new ATOM 0 HG SER A 6 -37.830 71.584 -5.625 1.00 0.00 H new ATOM 59 N GLY A 7 -37.536 70.617 -9.407 1.00 0.00 N ATOM 60 CA GLY A 7 -36.520 69.958 -10.208 1.00 0.00 C ATOM 61 C GLY A 7 -35.131 70.108 -9.621 1.00 0.00 C ATOM 62 O GLY A 7 -34.976 70.536 -8.477 1.00 0.00 O ATOM 0 H GLY A 7 -37.312 71.573 -9.132 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -36.761 68.899 -10.296 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -36.532 70.372 -11.216 1.00 0.00 H new ATOM 66 N SER A 8 -34.117 69.752 -10.404 1.00 0.00 N ATOM 67 CA SER A 8 -32.734 69.844 -9.952 1.00 0.00 C ATOM 68 C SER A 8 -31.768 69.572 -11.101 1.00 0.00 C ATOM 69 O SER A 8 -31.795 68.514 -11.731 1.00 0.00 O ATOM 70 CB SER A 8 -32.480 68.855 -8.813 1.00 0.00 C ATOM 71 OG SER A 8 -32.791 69.434 -7.557 1.00 0.00 O ATOM 0 H SER A 8 -34.228 69.397 -11.354 1.00 0.00 H new ATOM 0 HA SER A 8 -32.564 70.857 -9.588 1.00 0.00 H new ATOM 0 HB2 SER A 8 -33.083 67.959 -8.963 1.00 0.00 H new ATOM 0 HB3 SER A 8 -31.436 68.542 -8.825 1.00 0.00 H new ATOM 0 HG SER A 8 -33.581 70.007 -7.647 1.00 0.00 H new ATOM 77 N PRO A 9 -30.893 70.549 -11.382 1.00 0.00 N ATOM 78 CA PRO A 9 -29.902 70.439 -12.456 1.00 0.00 C ATOM 79 C PRO A 9 -28.812 69.421 -12.137 1.00 0.00 C ATOM 80 O PRO A 9 -28.892 68.705 -11.139 1.00 0.00 O ATOM 81 CB PRO A 9 -29.310 71.848 -12.538 1.00 0.00 C ATOM 82 CG PRO A 9 -29.518 72.426 -11.181 1.00 0.00 C ATOM 83 CD PRO A 9 -30.805 71.836 -10.672 1.00 0.00 C ATOM 0 HA PRO A 9 -30.348 70.094 -13.389 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -28.252 71.818 -12.798 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -29.809 72.443 -13.303 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -28.687 72.179 -10.520 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -29.578 73.513 -11.225 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -30.784 71.698 -9.591 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -31.657 72.478 -10.895 1.00 0.00 H new ATOM 91 N GLU A 10 -27.794 69.363 -12.990 1.00 0.00 N ATOM 92 CA GLU A 10 -26.689 68.432 -12.798 1.00 0.00 C ATOM 93 C GLU A 10 -25.438 68.914 -13.528 1.00 0.00 C ATOM 94 O GLU A 10 -25.478 69.896 -14.269 1.00 0.00 O ATOM 95 CB GLU A 10 -27.076 67.037 -13.292 1.00 0.00 C ATOM 96 CG GLU A 10 -27.509 67.006 -14.748 1.00 0.00 C ATOM 97 CD GLU A 10 -28.907 67.558 -14.953 1.00 0.00 C ATOM 98 OE1 GLU A 10 -29.764 67.341 -14.071 1.00 0.00 O ATOM 99 OE2 GLU A 10 -29.144 68.205 -15.994 1.00 0.00 O ATOM 0 H GLU A 10 -27.712 69.950 -13.820 1.00 0.00 H new ATOM 0 HA GLU A 10 -26.470 68.383 -11.731 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -26.228 66.365 -13.159 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -27.886 66.653 -12.672 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -26.803 67.583 -15.345 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -27.471 65.980 -15.113 1.00 0.00 H new ATOM 106 N TYR A 11 -24.329 68.216 -13.311 1.00 0.00 N ATOM 107 CA TYR A 11 -23.065 68.573 -13.945 1.00 0.00 C ATOM 108 C TYR A 11 -22.004 67.509 -13.683 1.00 0.00 C ATOM 109 O TYR A 11 -22.246 66.538 -12.968 1.00 0.00 O ATOM 110 CB TYR A 11 -22.579 69.930 -13.433 1.00 0.00 C ATOM 111 CG TYR A 11 -23.078 71.100 -14.252 1.00 0.00 C ATOM 112 CD1 TYR A 11 -22.941 71.114 -15.634 1.00 0.00 C ATOM 113 CD2 TYR A 11 -23.686 72.190 -13.642 1.00 0.00 C ATOM 114 CE1 TYR A 11 -23.394 72.181 -16.386 1.00 0.00 C ATOM 115 CE2 TYR A 11 -24.144 73.261 -14.386 1.00 0.00 C ATOM 116 CZ TYR A 11 -23.995 73.252 -15.757 1.00 0.00 C ATOM 117 OH TYR A 11 -24.449 74.316 -16.503 1.00 0.00 O ATOM 0 H TYR A 11 -24.279 67.400 -12.701 1.00 0.00 H new ATOM 0 HA TYR A 11 -23.233 68.636 -15.020 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -22.902 70.056 -12.400 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -21.489 69.938 -13.429 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -22.472 70.277 -16.129 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -23.803 72.201 -12.568 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -23.278 72.177 -17.460 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -24.616 74.100 -13.896 1.00 0.00 H new ATOM 0 HH TYR A 11 -24.847 74.986 -15.909 1.00 0.00 H new ATOM 127 N GLY A 12 -20.826 67.700 -14.269 1.00 0.00 N ATOM 128 CA GLY A 12 -19.744 66.750 -14.088 1.00 0.00 C ATOM 129 C GLY A 12 -18.380 67.409 -14.132 1.00 0.00 C ATOM 130 O GLY A 12 -18.276 68.625 -14.288 1.00 0.00 O ATOM 0 H GLY A 12 -20.602 68.496 -14.866 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -19.868 66.241 -13.132 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -19.801 65.987 -14.865 1.00 0.00 H new ATOM 134 N MET A 13 -17.331 66.604 -13.995 1.00 0.00 N ATOM 135 CA MET A 13 -15.966 67.118 -14.020 1.00 0.00 C ATOM 136 C MET A 13 -15.008 66.086 -14.606 1.00 0.00 C ATOM 137 O MET A 13 -15.280 64.885 -14.614 1.00 0.00 O ATOM 138 CB MET A 13 -15.518 67.504 -12.609 1.00 0.00 C ATOM 139 CG MET A 13 -15.970 68.892 -12.186 1.00 0.00 C ATOM 140 SD MET A 13 -15.363 70.186 -13.286 1.00 0.00 S ATOM 141 CE MET A 13 -14.179 71.006 -12.223 1.00 0.00 C ATOM 0 H MET A 13 -17.400 65.595 -13.866 1.00 0.00 H new ATOM 0 HA MET A 13 -15.949 68.005 -14.654 1.00 0.00 H new ATOM 0 HB2 MET A 13 -15.907 66.773 -11.900 1.00 0.00 H new ATOM 0 HB3 MET A 13 -14.431 67.453 -12.555 1.00 0.00 H new ATOM 0 HG2 MET A 13 -17.059 68.923 -12.161 1.00 0.00 H new ATOM 0 HG3 MET A 13 -15.622 69.090 -11.172 1.00 0.00 H new ATOM 0 HE1 MET A 13 -13.717 71.833 -12.763 1.00 0.00 H new ATOM 0 HE2 MET A 13 -14.688 71.389 -11.339 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.410 70.296 -11.919 1.00 0.00 H new ATOM 151 N PRO A 14 -13.859 66.562 -15.108 1.00 0.00 N ATOM 152 CA PRO A 14 -12.838 65.696 -15.705 1.00 0.00 C ATOM 153 C PRO A 14 -12.137 64.826 -14.668 1.00 0.00 C ATOM 154 O PRO A 14 -12.522 64.805 -13.499 1.00 0.00 O ATOM 155 CB PRO A 14 -11.850 66.689 -16.325 1.00 0.00 C ATOM 156 CG PRO A 14 -12.019 67.937 -15.531 1.00 0.00 C ATOM 157 CD PRO A 14 -13.469 67.981 -15.132 1.00 0.00 C ATOM 0 HA PRO A 14 -13.266 64.995 -16.421 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.827 66.318 -16.266 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.068 66.858 -17.380 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.373 67.932 -14.653 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.750 68.814 -16.120 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -13.604 68.451 -14.158 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -14.065 68.550 -15.846 1.00 0.00 H new ATOM 165 N SER A 15 -11.106 64.108 -15.103 1.00 0.00 N ATOM 166 CA SER A 15 -10.354 63.232 -14.213 1.00 0.00 C ATOM 167 C SER A 15 -8.861 63.297 -14.521 1.00 0.00 C ATOM 168 O SER A 15 -8.441 63.941 -15.482 1.00 0.00 O ATOM 169 CB SER A 15 -10.851 61.791 -14.340 1.00 0.00 C ATOM 170 OG SER A 15 -11.958 61.556 -13.487 1.00 0.00 O ATOM 0 H SER A 15 -10.773 64.116 -16.067 1.00 0.00 H new ATOM 0 HA SER A 15 -10.511 63.573 -13.190 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.135 61.591 -15.373 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.044 61.102 -14.092 1.00 0.00 H new ATOM 0 HG SER A 15 -12.258 60.629 -13.588 1.00 0.00 H new ATOM 176 N VAL A 16 -8.064 62.624 -13.697 1.00 0.00 N ATOM 177 CA VAL A 16 -6.617 62.602 -13.881 1.00 0.00 C ATOM 178 C VAL A 16 -6.146 61.239 -14.375 1.00 0.00 C ATOM 179 O VAL A 16 -6.738 60.209 -14.050 1.00 0.00 O ATOM 180 CB VAL A 16 -5.880 62.945 -12.573 1.00 0.00 C ATOM 181 CG1 VAL A 16 -6.233 61.944 -11.483 1.00 0.00 C ATOM 182 CG2 VAL A 16 -4.377 62.986 -12.804 1.00 0.00 C ATOM 0 H VAL A 16 -8.395 62.087 -12.896 1.00 0.00 H new ATOM 0 HA VAL A 16 -6.382 63.357 -14.631 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.201 63.933 -12.243 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.703 62.202 -10.566 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.307 61.969 -11.300 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.942 60.943 -11.800 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.872 63.230 -11.869 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.037 62.013 -13.157 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.144 63.745 -13.551 1.00 0.00 H new ATOM 192 N THR A 17 -5.076 61.239 -15.164 1.00 0.00 N ATOM 193 CA THR A 17 -4.525 60.003 -15.704 1.00 0.00 C ATOM 194 C THR A 17 -3.287 59.567 -14.928 1.00 0.00 C ATOM 195 O THR A 17 -2.592 60.392 -14.334 1.00 0.00 O ATOM 196 CB THR A 17 -4.156 60.156 -17.192 1.00 0.00 C ATOM 197 OG1 THR A 17 -5.231 60.780 -17.902 1.00 0.00 O ATOM 198 CG2 THR A 17 -3.849 58.802 -17.815 1.00 0.00 C ATOM 0 H THR A 17 -4.574 62.082 -15.443 1.00 0.00 H new ATOM 0 HA THR A 17 -5.299 59.242 -15.605 1.00 0.00 H new ATOM 0 HB THR A 17 -3.265 60.781 -17.260 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.988 60.875 -18.847 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.591 58.935 -18.866 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.011 58.342 -17.291 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.725 58.158 -17.735 1.00 0.00 H new ATOM 464 N PRO A 36 2.792 18.235 -6.661 1.00 0.00 N ATOM 465 CA PRO A 36 2.082 17.021 -6.245 1.00 0.00 C ATOM 466 C PRO A 36 2.953 15.775 -6.355 1.00 0.00 C ATOM 467 O PRO A 36 4.128 15.854 -6.715 1.00 0.00 O ATOM 468 CB PRO A 36 0.910 16.942 -7.226 1.00 0.00 C ATOM 469 CG PRO A 36 1.375 17.680 -8.433 1.00 0.00 C ATOM 470 CD PRO A 36 2.273 18.776 -7.929 1.00 0.00 C ATOM 0 HA PRO A 36 1.778 17.064 -5.199 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.663 15.908 -7.465 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.012 17.395 -6.807 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.911 17.018 -9.113 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.532 18.091 -8.988 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.077 18.992 -8.633 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.725 19.706 -7.775 1.00 0.00 H new ATOM 478 N THR A 37 2.370 14.621 -6.042 1.00 0.00 N ATOM 479 CA THR A 37 3.093 13.358 -6.104 1.00 0.00 C ATOM 480 C THR A 37 2.311 12.315 -6.895 1.00 0.00 C ATOM 481 O THR A 37 1.082 12.265 -6.828 1.00 0.00 O ATOM 482 CB THR A 37 3.383 12.806 -4.696 1.00 0.00 C ATOM 483 OG1 THR A 37 2.158 12.632 -3.976 1.00 0.00 O ATOM 484 CG2 THR A 37 4.301 13.743 -3.926 1.00 0.00 C ATOM 0 H THR A 37 1.398 14.536 -5.743 1.00 0.00 H new ATOM 0 HA THR A 37 4.038 13.560 -6.608 1.00 0.00 H new ATOM 0 HB THR A 37 3.881 11.842 -4.803 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.322 12.752 -3.017 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.492 13.332 -2.935 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.244 13.850 -4.462 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.826 14.719 -3.829 1.00 0.00 H new ATOM 492 N TYR A 38 3.029 11.484 -7.642 1.00 0.00 N ATOM 493 CA TYR A 38 2.401 10.443 -8.447 1.00 0.00 C ATOM 494 C TYR A 38 2.840 9.058 -7.984 1.00 0.00 C ATOM 495 O TYR A 38 2.033 8.270 -7.490 1.00 0.00 O ATOM 496 CB TYR A 38 2.748 10.633 -9.925 1.00 0.00 C ATOM 497 CG TYR A 38 2.109 11.856 -10.544 1.00 0.00 C ATOM 498 CD1 TYR A 38 2.291 13.116 -9.987 1.00 0.00 C ATOM 499 CD2 TYR A 38 1.326 11.752 -11.687 1.00 0.00 C ATOM 500 CE1 TYR A 38 1.709 14.236 -10.549 1.00 0.00 C ATOM 501 CE2 TYR A 38 0.742 12.866 -12.257 1.00 0.00 C ATOM 502 CZ TYR A 38 0.936 14.106 -11.684 1.00 0.00 C ATOM 503 OH TYR A 38 0.356 15.219 -12.248 1.00 0.00 O ATOM 0 H TYR A 38 4.047 11.511 -7.707 1.00 0.00 H new ATOM 0 HA TYR A 38 1.321 10.523 -8.321 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.831 10.707 -10.029 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.434 9.749 -10.480 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.898 13.222 -9.100 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.171 10.783 -12.138 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.858 15.208 -10.102 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.137 12.767 -13.146 1.00 0.00 H new ATOM 0 HH TYR A 38 -0.154 14.955 -13.042 1.00 0.00 H new ATOM 513 N CYS A 39 4.126 8.767 -8.147 1.00 0.00 N ATOM 514 CA CYS A 39 4.676 7.477 -7.747 1.00 0.00 C ATOM 515 C CYS A 39 3.985 6.958 -6.489 1.00 0.00 C ATOM 516 O CYS A 39 3.495 7.737 -5.670 1.00 0.00 O ATOM 517 CB CYS A 39 6.182 7.594 -7.503 1.00 0.00 C ATOM 518 SG CYS A 39 7.049 5.994 -7.425 1.00 0.00 S ATOM 0 H CYS A 39 4.808 9.408 -8.554 1.00 0.00 H new ATOM 0 HA CYS A 39 4.500 6.768 -8.556 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.622 8.195 -8.298 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.347 8.131 -6.569 1.00 0.00 H new ATOM 0 HG CYS A 39 8.332 6.197 -7.386 1.00 0.00 H new ATOM 523 N LEU A 40 3.950 5.638 -6.342 1.00 0.00 N ATOM 524 CA LEU A 40 3.319 5.014 -5.184 1.00 0.00 C ATOM 525 C LEU A 40 3.902 5.561 -3.885 1.00 0.00 C ATOM 526 O LEU A 40 3.173 5.835 -2.932 1.00 0.00 O ATOM 527 CB LEU A 40 3.499 3.496 -5.237 1.00 0.00 C ATOM 528 CG LEU A 40 3.609 2.881 -6.633 1.00 0.00 C ATOM 529 CD1 LEU A 40 5.065 2.783 -7.060 1.00 0.00 C ATOM 530 CD2 LEU A 40 2.948 1.511 -6.666 1.00 0.00 C ATOM 0 H LEU A 40 4.351 4.979 -7.010 1.00 0.00 H new ATOM 0 HA LEU A 40 2.255 5.249 -5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.397 3.237 -4.676 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.657 3.032 -4.723 1.00 0.00 H new ATOM 0 HG LEU A 40 3.088 3.530 -7.337 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.123 2.343 -8.056 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.507 3.779 -7.077 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.610 2.156 -6.354 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.036 1.089 -7.667 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.440 0.853 -5.950 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.894 1.609 -6.405 1.00 0.00 H new ATOM 542 N CYS A 41 5.221 5.721 -3.856 1.00 0.00 N ATOM 543 CA CYS A 41 5.904 6.237 -2.676 1.00 0.00 C ATOM 544 C CYS A 41 5.319 7.583 -2.255 1.00 0.00 C ATOM 545 O CYS A 41 5.536 8.043 -1.133 1.00 0.00 O ATOM 546 CB CYS A 41 7.402 6.383 -2.950 1.00 0.00 C ATOM 547 SG CYS A 41 7.810 7.648 -4.195 1.00 0.00 S ATOM 0 H CYS A 41 5.839 5.500 -4.637 1.00 0.00 H new ATOM 0 HA CYS A 41 5.758 5.526 -1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.909 6.630 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.795 5.422 -3.282 1.00 0.00 H new ATOM 0 HG CYS A 41 7.724 7.130 -5.384 1.00 0.00 H new ATOM 552 N HIS A 42 4.576 8.209 -3.162 1.00 0.00 N ATOM 553 CA HIS A 42 3.960 9.501 -2.886 1.00 0.00 C ATOM 554 C HIS A 42 5.009 10.608 -2.850 1.00 0.00 C ATOM 555 O HIS A 42 5.061 11.397 -1.907 1.00 0.00 O ATOM 556 CB HIS A 42 3.205 9.456 -1.557 1.00 0.00 C ATOM 557 CG HIS A 42 2.036 10.390 -1.499 1.00 0.00 C ATOM 558 ND1 HIS A 42 1.937 11.416 -0.584 1.00 0.00 N ATOM 559 CD2 HIS A 42 0.913 10.451 -2.253 1.00 0.00 C ATOM 560 CE1 HIS A 42 0.803 12.067 -0.775 1.00 0.00 C ATOM 561 NE2 HIS A 42 0.163 11.501 -1.782 1.00 0.00 N ATOM 0 H HIS A 42 4.386 7.842 -4.095 1.00 0.00 H new ATOM 0 HA HIS A 42 3.256 9.718 -3.689 1.00 0.00 H new ATOM 0 HB2 HIS A 42 2.855 8.439 -1.382 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.894 9.700 -0.749 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.655 9.796 -3.072 1.00 0.00 H new ATOM 0 HE1 HIS A 42 0.458 12.917 -0.205 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.741 11.796 -2.150 1.00 0.00 H new ATOM 570 N GLN A 43 5.844 10.658 -3.883 1.00 0.00 N ATOM 571 CA GLN A 43 6.893 11.667 -3.969 1.00 0.00 C ATOM 572 C GLN A 43 6.763 12.481 -5.252 1.00 0.00 C ATOM 573 O GLN A 43 6.101 12.061 -6.201 1.00 0.00 O ATOM 574 CB GLN A 43 8.272 11.007 -3.908 1.00 0.00 C ATOM 575 CG GLN A 43 8.644 10.503 -2.522 1.00 0.00 C ATOM 576 CD GLN A 43 10.138 10.545 -2.269 1.00 0.00 C ATOM 577 OE1 GLN A 43 10.797 9.507 -2.201 1.00 0.00 O ATOM 578 NE2 GLN A 43 10.682 11.748 -2.127 1.00 0.00 N ATOM 0 H GLN A 43 5.814 10.012 -4.672 1.00 0.00 H new ATOM 0 HA GLN A 43 6.783 12.341 -3.120 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.297 10.172 -4.608 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.024 11.724 -4.239 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.135 11.107 -1.771 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.288 9.480 -2.404 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.099 12.582 -2.191 1.00 0.00 H new ATOM 0 HE22 GLN A 43 11.683 11.838 -1.954 1.00 0.00 H new ATOM 587 N VAL A 44 7.398 13.648 -5.274 1.00 0.00 N ATOM 588 CA VAL A 44 7.354 14.521 -6.441 1.00 0.00 C ATOM 589 C VAL A 44 8.039 13.872 -7.639 1.00 0.00 C ATOM 590 O VAL A 44 9.113 13.286 -7.510 1.00 0.00 O ATOM 591 CB VAL A 44 8.024 15.878 -6.153 1.00 0.00 C ATOM 592 CG1 VAL A 44 9.435 15.675 -5.624 1.00 0.00 C ATOM 593 CG2 VAL A 44 8.034 16.743 -7.404 1.00 0.00 C ATOM 0 H VAL A 44 7.949 14.011 -4.497 1.00 0.00 H new ATOM 0 HA VAL A 44 6.302 14.686 -6.673 1.00 0.00 H new ATOM 0 HB VAL A 44 7.445 16.394 -5.387 1.00 0.00 H new ATOM 0 HG11 VAL A 44 9.892 16.644 -5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 44 9.398 15.096 -4.701 1.00 0.00 H new ATOM 0 HG13 VAL A 44 10.028 15.139 -6.365 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.511 17.698 -7.182 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.588 16.235 -8.193 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.010 16.917 -7.734 1.00 0.00 H new ATOM 603 N SER A 45 7.409 13.982 -8.804 1.00 0.00 N ATOM 604 CA SER A 45 7.956 13.403 -10.026 1.00 0.00 C ATOM 605 C SER A 45 9.198 14.165 -10.479 1.00 0.00 C ATOM 606 O SER A 45 9.218 15.396 -10.482 1.00 0.00 O ATOM 607 CB SER A 45 6.904 13.413 -11.136 1.00 0.00 C ATOM 608 OG SER A 45 6.724 14.719 -11.656 1.00 0.00 O ATOM 0 H SER A 45 6.520 14.466 -8.928 1.00 0.00 H new ATOM 0 HA SER A 45 8.240 12.372 -9.815 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.209 12.738 -11.936 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.957 13.039 -10.747 1.00 0.00 H new ATOM 0 HG SER A 45 6.048 14.698 -12.365 1.00 0.00 H new ATOM 614 N TYR A 46 10.231 13.424 -10.862 1.00 0.00 N ATOM 615 CA TYR A 46 11.479 14.028 -11.316 1.00 0.00 C ATOM 616 C TYR A 46 12.234 13.084 -12.247 1.00 0.00 C ATOM 617 O TYR A 46 12.416 11.907 -11.941 1.00 0.00 O ATOM 618 CB TYR A 46 12.358 14.393 -10.118 1.00 0.00 C ATOM 619 CG TYR A 46 12.370 13.340 -9.033 1.00 0.00 C ATOM 620 CD1 TYR A 46 13.078 12.155 -9.195 1.00 0.00 C ATOM 621 CD2 TYR A 46 11.673 13.530 -7.846 1.00 0.00 C ATOM 622 CE1 TYR A 46 13.091 11.191 -8.206 1.00 0.00 C ATOM 623 CE2 TYR A 46 11.682 12.571 -6.851 1.00 0.00 C ATOM 624 CZ TYR A 46 12.392 11.403 -7.036 1.00 0.00 C ATOM 625 OH TYR A 46 12.402 10.445 -6.048 1.00 0.00 O ATOM 0 H TYR A 46 10.230 12.404 -10.867 1.00 0.00 H new ATOM 0 HA TYR A 46 11.235 14.935 -11.869 1.00 0.00 H new ATOM 0 HB2 TYR A 46 13.378 14.558 -10.464 1.00 0.00 H new ATOM 0 HB3 TYR A 46 12.008 15.335 -9.695 1.00 0.00 H new ATOM 0 HD1 TYR A 46 13.627 11.985 -10.109 1.00 0.00 H new ATOM 0 HD2 TYR A 46 11.115 14.443 -7.699 1.00 0.00 H new ATOM 0 HE1 TYR A 46 13.646 10.275 -8.348 1.00 0.00 H new ATOM 0 HE2 TYR A 46 11.136 12.735 -5.934 1.00 0.00 H new ATOM 0 HH TYR A 46 11.861 10.751 -5.290 1.00 0.00 H new ATOM 635 N GLY A 47 12.672 13.612 -13.386 1.00 0.00 N ATOM 636 CA GLY A 47 13.403 12.805 -14.345 1.00 0.00 C ATOM 637 C GLY A 47 13.049 11.334 -14.254 1.00 0.00 C ATOM 638 O GLY A 47 12.067 10.888 -14.845 1.00 0.00 O ATOM 0 H GLY A 47 12.534 14.584 -13.661 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.193 13.164 -15.352 1.00 0.00 H new ATOM 0 HA3 GLY A 47 14.473 12.929 -14.179 1.00 0.00 H new ATOM 642 N GLU A 48 13.853 10.579 -13.512 1.00 0.00 N ATOM 643 CA GLU A 48 13.620 9.148 -13.348 1.00 0.00 C ATOM 644 C GLU A 48 12.133 8.823 -13.463 1.00 0.00 C ATOM 645 O GLU A 48 11.380 8.966 -12.500 1.00 0.00 O ATOM 646 CB GLU A 48 14.154 8.673 -11.996 1.00 0.00 C ATOM 647 CG GLU A 48 15.652 8.869 -11.831 1.00 0.00 C ATOM 648 CD GLU A 48 16.113 8.665 -10.400 1.00 0.00 C ATOM 649 OE1 GLU A 48 15.564 9.335 -9.500 1.00 0.00 O ATOM 650 OE2 GLU A 48 17.021 7.837 -10.181 1.00 0.00 O ATOM 0 H GLU A 48 14.670 10.933 -13.015 1.00 0.00 H new ATOM 0 HA GLU A 48 14.152 8.626 -14.143 1.00 0.00 H new ATOM 0 HB2 GLU A 48 13.636 9.210 -11.201 1.00 0.00 H new ATOM 0 HB3 GLU A 48 13.918 7.616 -11.873 1.00 0.00 H new ATOM 0 HG2 GLU A 48 16.180 8.172 -12.482 1.00 0.00 H new ATOM 0 HG3 GLU A 48 15.921 9.874 -12.156 1.00 0.00 H new ATOM 657 N MET A 49 11.719 8.385 -14.647 1.00 0.00 N ATOM 658 CA MET A 49 10.323 8.039 -14.888 1.00 0.00 C ATOM 659 C MET A 49 10.187 7.152 -16.122 1.00 0.00 C ATOM 660 O MET A 49 11.004 7.223 -17.041 1.00 0.00 O ATOM 661 CB MET A 49 9.483 9.306 -15.061 1.00 0.00 C ATOM 662 CG MET A 49 9.275 10.078 -13.769 1.00 0.00 C ATOM 663 SD MET A 49 7.693 10.942 -13.723 1.00 0.00 S ATOM 664 CE MET A 49 6.933 10.181 -12.291 1.00 0.00 C ATOM 0 H MET A 49 12.330 8.261 -15.454 1.00 0.00 H new ATOM 0 HA MET A 49 9.958 7.485 -14.023 1.00 0.00 H new ATOM 0 HB2 MET A 49 9.967 9.956 -15.789 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.511 9.034 -15.473 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.333 9.390 -12.926 1.00 0.00 H new ATOM 0 HG3 MET A 49 10.083 10.800 -13.648 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.048 10.749 -12.003 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.644 9.158 -12.533 1.00 0.00 H new ATOM 0 HE3 MET A 49 7.643 10.172 -11.464 1.00 0.00 H new ATOM 674 N ILE A 50 9.153 6.319 -16.135 1.00 0.00 N ATOM 675 CA ILE A 50 8.912 5.420 -17.257 1.00 0.00 C ATOM 676 C ILE A 50 7.461 5.497 -17.722 1.00 0.00 C ATOM 677 O ILE A 50 7.162 5.280 -18.895 1.00 0.00 O ATOM 678 CB ILE A 50 9.244 3.961 -16.891 1.00 0.00 C ATOM 679 CG1 ILE A 50 8.098 3.339 -16.091 1.00 0.00 C ATOM 680 CG2 ILE A 50 10.544 3.896 -16.102 1.00 0.00 C ATOM 681 CD1 ILE A 50 8.144 3.664 -14.615 1.00 0.00 C ATOM 0 H ILE A 50 8.469 6.247 -15.382 1.00 0.00 H new ATOM 0 HA ILE A 50 9.568 5.742 -18.065 1.00 0.00 H new ATOM 0 HB ILE A 50 9.371 3.391 -17.811 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.150 3.686 -16.501 1.00 0.00 H new ATOM 0 HG13 ILE A 50 8.123 2.257 -16.217 1.00 0.00 H new ATOM 0 HG21 ILE A 50 10.766 2.859 -15.851 1.00 0.00 H new ATOM 0 HG22 ILE A 50 11.356 4.305 -16.704 1.00 0.00 H new ATOM 0 HG23 ILE A 50 10.443 4.478 -15.186 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.301 3.190 -14.112 1.00 0.00 H new ATOM 0 HD12 ILE A 50 9.076 3.293 -14.190 1.00 0.00 H new ATOM 0 HD13 ILE A 50 8.087 4.744 -14.478 1.00 0.00 H new ATOM 693 N GLY A 51 6.563 5.810 -16.792 1.00 0.00 N ATOM 694 CA GLY A 51 5.155 5.913 -17.126 1.00 0.00 C ATOM 695 C GLY A 51 4.569 4.591 -17.581 1.00 0.00 C ATOM 696 O GLY A 51 4.872 4.113 -18.675 1.00 0.00 O ATOM 0 H GLY A 51 6.786 5.994 -15.814 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.604 6.271 -16.257 1.00 0.00 H new ATOM 0 HA3 GLY A 51 5.025 6.655 -17.914 1.00 0.00 H new ATOM 700 N CYS A 52 3.728 3.998 -16.741 1.00 0.00 N ATOM 701 CA CYS A 52 3.100 2.722 -17.061 1.00 0.00 C ATOM 702 C CYS A 52 2.529 2.737 -18.477 1.00 0.00 C ATOM 703 O CYS A 52 1.822 3.669 -18.862 1.00 0.00 O ATOM 704 CB CYS A 52 1.990 2.409 -16.055 1.00 0.00 C ATOM 705 SG CYS A 52 1.362 0.702 -16.148 1.00 0.00 S ATOM 0 H CYS A 52 3.465 4.381 -15.833 1.00 0.00 H new ATOM 0 HA CYS A 52 3.863 1.945 -17.003 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.365 2.593 -15.048 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.162 3.099 -16.218 1.00 0.00 H new ATOM 0 HG CYS A 52 0.587 0.469 -15.130 1.00 0.00 H new ATOM 710 N ASP A 53 2.840 1.699 -19.245 1.00 0.00 N ATOM 711 CA ASP A 53 2.357 1.591 -20.617 1.00 0.00 C ATOM 712 C ASP A 53 0.836 1.482 -20.651 1.00 0.00 C ATOM 713 O ASP A 53 0.201 1.823 -21.647 1.00 0.00 O ATOM 714 CB ASP A 53 2.984 0.379 -21.307 1.00 0.00 C ATOM 715 CG ASP A 53 2.426 0.152 -22.698 1.00 0.00 C ATOM 716 OD1 ASP A 53 2.667 1.003 -23.579 1.00 0.00 O ATOM 717 OD2 ASP A 53 1.748 -0.876 -22.905 1.00 0.00 O ATOM 0 H ASP A 53 3.424 0.920 -18.941 1.00 0.00 H new ATOM 0 HA ASP A 53 2.650 2.495 -21.151 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.063 0.518 -21.370 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.812 -0.510 -20.700 1.00 0.00 H new ATOM 722 N ASN A 54 0.258 1.001 -19.554 1.00 0.00 N ATOM 723 CA ASN A 54 -1.189 0.845 -19.459 1.00 0.00 C ATOM 724 C ASN A 54 -1.876 2.201 -19.335 1.00 0.00 C ATOM 725 O ASN A 54 -1.637 2.962 -18.396 1.00 0.00 O ATOM 726 CB ASN A 54 -1.550 -0.034 -18.260 1.00 0.00 C ATOM 727 CG ASN A 54 -3.041 -0.293 -18.162 1.00 0.00 C ATOM 728 OD1 ASN A 54 -3.719 -0.476 -19.173 1.00 0.00 O ATOM 729 ND2 ASN A 54 -3.559 -0.310 -16.939 1.00 0.00 N ATOM 0 H ASN A 54 0.769 0.713 -18.720 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.538 0.364 -20.372 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.023 -0.985 -18.338 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.206 0.446 -17.344 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.556 -0.480 -16.810 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -2.959 -0.153 -16.129 1.00 0.00 H new ATOM 736 N PRO A 55 -2.750 2.513 -20.303 1.00 0.00 N ATOM 737 CA PRO A 55 -3.491 3.778 -20.324 1.00 0.00 C ATOM 738 C PRO A 55 -4.538 3.855 -19.218 1.00 0.00 C ATOM 739 O PRO A 55 -4.821 4.931 -18.692 1.00 0.00 O ATOM 740 CB PRO A 55 -4.164 3.773 -21.698 1.00 0.00 C ATOM 741 CG PRO A 55 -4.283 2.331 -22.056 1.00 0.00 C ATOM 742 CD PRO A 55 -3.084 1.654 -21.452 1.00 0.00 C ATOM 0 HA PRO A 55 -2.838 4.635 -20.158 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.141 4.254 -21.662 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.569 4.316 -22.432 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -5.208 1.907 -21.666 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -4.303 2.198 -23.138 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -3.313 0.635 -21.139 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -2.258 1.592 -22.161 1.00 0.00 H new ATOM 750 N ASP A 56 -5.109 2.707 -18.870 1.00 0.00 N ATOM 751 CA ASP A 56 -6.125 2.644 -17.825 1.00 0.00 C ATOM 752 C ASP A 56 -5.534 3.019 -16.470 1.00 0.00 C ATOM 753 O ASP A 56 -6.158 3.732 -15.684 1.00 0.00 O ATOM 754 CB ASP A 56 -6.734 1.243 -17.760 1.00 0.00 C ATOM 755 CG ASP A 56 -7.473 0.873 -19.031 1.00 0.00 C ATOM 756 OD1 ASP A 56 -7.060 1.338 -20.114 1.00 0.00 O ATOM 757 OD2 ASP A 56 -8.465 0.120 -18.943 1.00 0.00 O ATOM 0 H ASP A 56 -4.886 1.807 -19.296 1.00 0.00 H new ATOM 0 HA ASP A 56 -6.909 3.361 -18.070 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.944 0.515 -17.578 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.420 1.187 -16.915 1.00 0.00 H new ATOM 762 N CYS A 57 -4.326 2.533 -16.202 1.00 0.00 N ATOM 763 CA CYS A 57 -3.650 2.814 -14.941 1.00 0.00 C ATOM 764 C CYS A 57 -3.887 4.258 -14.508 1.00 0.00 C ATOM 765 O CYS A 57 -3.755 5.186 -15.305 1.00 0.00 O ATOM 766 CB CYS A 57 -2.149 2.550 -15.073 1.00 0.00 C ATOM 767 SG CYS A 57 -1.346 2.034 -13.521 1.00 0.00 S ATOM 0 H CYS A 57 -3.795 1.942 -16.842 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.063 2.152 -14.180 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.992 1.777 -15.826 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.662 3.454 -15.438 1.00 0.00 H new ATOM 0 HG CYS A 57 -1.480 0.750 -13.369 1.00 0.00 H new ATOM 772 N SER A 58 -4.238 4.439 -13.238 1.00 0.00 N ATOM 773 CA SER A 58 -4.497 5.769 -12.699 1.00 0.00 C ATOM 774 C SER A 58 -3.192 6.527 -12.472 1.00 0.00 C ATOM 775 O SER A 58 -3.046 7.673 -12.896 1.00 0.00 O ATOM 776 CB SER A 58 -5.276 5.667 -11.386 1.00 0.00 C ATOM 777 OG SER A 58 -5.882 6.905 -11.056 1.00 0.00 O ATOM 0 H SER A 58 -4.349 3.682 -12.564 1.00 0.00 H new ATOM 0 HA SER A 58 -5.094 6.319 -13.426 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.041 4.895 -11.472 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.604 5.362 -10.584 1.00 0.00 H new ATOM 0 HG SER A 58 -6.375 6.814 -10.214 1.00 0.00 H new ATOM 783 N ILE A 59 -2.247 5.877 -11.800 1.00 0.00 N ATOM 784 CA ILE A 59 -0.955 6.488 -11.517 1.00 0.00 C ATOM 785 C ILE A 59 -0.129 6.642 -12.790 1.00 0.00 C ATOM 786 O ILE A 59 0.238 7.753 -13.172 1.00 0.00 O ATOM 787 CB ILE A 59 -0.153 5.661 -10.495 1.00 0.00 C ATOM 788 CG1 ILE A 59 -0.976 5.442 -9.224 1.00 0.00 C ATOM 789 CG2 ILE A 59 1.162 6.353 -10.169 1.00 0.00 C ATOM 790 CD1 ILE A 59 -0.512 4.262 -8.400 1.00 0.00 C ATOM 0 H ILE A 59 -2.353 4.928 -11.442 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.157 7.473 -11.096 1.00 0.00 H new ATOM 0 HB ILE A 59 0.070 4.688 -10.932 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.931 6.343 -8.612 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.021 5.295 -9.498 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.717 5.756 -9.445 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.752 6.461 -11.079 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.960 7.338 -9.748 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.141 4.167 -7.515 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.584 3.352 -8.995 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.523 4.416 -8.095 1.00 0.00 H new ATOM 802 N GLU A 60 0.157 5.520 -13.443 1.00 0.00 N ATOM 803 CA GLU A 60 0.938 5.532 -14.674 1.00 0.00 C ATOM 804 C GLU A 60 2.167 6.426 -14.530 1.00 0.00 C ATOM 805 O GLU A 60 2.623 7.031 -15.500 1.00 0.00 O ATOM 806 CB GLU A 60 0.079 6.011 -15.845 1.00 0.00 C ATOM 807 CG GLU A 60 -0.160 7.512 -15.850 1.00 0.00 C ATOM 808 CD GLU A 60 -1.437 7.902 -15.131 1.00 0.00 C ATOM 809 OE1 GLU A 60 -2.444 7.179 -15.275 1.00 0.00 O ATOM 810 OE2 GLU A 60 -1.427 8.931 -14.423 1.00 0.00 O ATOM 0 H GLU A 60 -0.140 4.592 -13.140 1.00 0.00 H new ATOM 0 HA GLU A 60 1.272 4.514 -14.872 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.562 5.725 -16.780 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.882 5.498 -15.813 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.686 8.012 -15.378 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.205 7.866 -16.880 1.00 0.00 H new ATOM 817 N TRP A 61 2.695 6.504 -13.314 1.00 0.00 N ATOM 818 CA TRP A 61 3.870 7.324 -13.043 1.00 0.00 C ATOM 819 C TRP A 61 4.621 6.812 -11.819 1.00 0.00 C ATOM 820 O TRP A 61 4.038 6.644 -10.747 1.00 0.00 O ATOM 821 CB TRP A 61 3.462 8.783 -12.833 1.00 0.00 C ATOM 822 CG TRP A 61 3.163 9.506 -14.111 1.00 0.00 C ATOM 823 CD1 TRP A 61 1.949 9.979 -14.521 1.00 0.00 C ATOM 824 CD2 TRP A 61 4.095 9.836 -15.147 1.00 0.00 C ATOM 825 NE1 TRP A 61 2.070 10.584 -15.749 1.00 0.00 N ATOM 826 CE2 TRP A 61 3.376 10.510 -16.155 1.00 0.00 C ATOM 827 CE3 TRP A 61 5.466 9.629 -15.321 1.00 0.00 C ATOM 828 CZ2 TRP A 61 3.985 10.976 -17.317 1.00 0.00 C ATOM 829 CZ3 TRP A 61 6.068 10.092 -16.476 1.00 0.00 C ATOM 830 CH2 TRP A 61 5.328 10.760 -17.461 1.00 0.00 C ATOM 0 H TRP A 61 2.328 6.010 -12.500 1.00 0.00 H new ATOM 0 HA TRP A 61 4.533 7.260 -13.906 1.00 0.00 H new ATOM 0 HB2 TRP A 61 2.583 8.818 -12.190 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.262 9.304 -12.308 1.00 0.00 H new ATOM 0 HD1 TRP A 61 1.029 9.891 -13.962 1.00 0.00 H new ATOM 0 HE1 TRP A 61 1.310 11.018 -16.273 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.045 9.117 -14.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.417 11.490 -18.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 7.127 9.936 -16.622 1.00 0.00 H new ATOM 0 HH2 TRP A 61 5.828 11.111 -18.351 1.00 0.00 H new ATOM 841 N PHE A 62 5.916 6.566 -11.984 1.00 0.00 N ATOM 842 CA PHE A 62 6.746 6.073 -10.891 1.00 0.00 C ATOM 843 C PHE A 62 8.218 6.392 -11.139 1.00 0.00 C ATOM 844 O PHE A 62 8.563 7.069 -12.108 1.00 0.00 O ATOM 845 CB PHE A 62 6.561 4.563 -10.724 1.00 0.00 C ATOM 846 CG PHE A 62 5.135 4.114 -10.868 1.00 0.00 C ATOM 847 CD1 PHE A 62 4.251 4.222 -9.806 1.00 0.00 C ATOM 848 CD2 PHE A 62 4.679 3.585 -12.064 1.00 0.00 C ATOM 849 CE1 PHE A 62 2.938 3.809 -9.936 1.00 0.00 C ATOM 850 CE2 PHE A 62 3.367 3.171 -12.200 1.00 0.00 C ATOM 851 CZ PHE A 62 2.495 3.284 -11.134 1.00 0.00 C ATOM 0 H PHE A 62 6.414 6.700 -12.864 1.00 0.00 H new ATOM 0 HA PHE A 62 6.433 6.574 -9.975 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.173 4.046 -11.464 1.00 0.00 H new ATOM 0 HB3 PHE A 62 6.930 4.266 -9.742 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.591 4.633 -8.867 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.356 3.495 -12.900 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.259 3.897 -9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.024 2.760 -13.138 1.00 0.00 H new ATOM 0 HZ PHE A 62 1.469 2.962 -11.238 1.00 0.00 H new ATOM 861 N HIS A 63 9.080 5.900 -10.255 1.00 0.00 N ATOM 862 CA HIS A 63 10.515 6.132 -10.377 1.00 0.00 C ATOM 863 C HIS A 63 11.252 4.832 -10.686 1.00 0.00 C ATOM 864 O HIS A 63 10.636 3.774 -10.814 1.00 0.00 O ATOM 865 CB HIS A 63 11.064 6.750 -9.091 1.00 0.00 C ATOM 866 CG HIS A 63 10.332 7.983 -8.658 1.00 0.00 C ATOM 867 ND1 HIS A 63 9.752 8.116 -7.414 1.00 0.00 N ATOM 868 CD2 HIS A 63 10.088 9.143 -9.311 1.00 0.00 C ATOM 869 CE1 HIS A 63 9.182 9.304 -7.321 1.00 0.00 C ATOM 870 NE2 HIS A 63 9.372 9.947 -8.459 1.00 0.00 N ATOM 0 H HIS A 63 8.810 5.339 -9.447 1.00 0.00 H new ATOM 0 HA HIS A 63 10.677 6.825 -11.202 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.016 6.010 -8.293 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.116 6.994 -9.236 1.00 0.00 H new ATOM 0 HD1 HIS A 63 9.762 7.408 -6.680 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.399 9.390 -10.315 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.651 9.685 -6.461 1.00 0.00 H new ATOM 878 N PHE A 64 12.572 4.919 -10.804 1.00 0.00 N ATOM 879 CA PHE A 64 13.393 3.751 -11.099 1.00 0.00 C ATOM 880 C PHE A 64 13.829 3.054 -9.814 1.00 0.00 C ATOM 881 O PHE A 64 13.857 1.826 -9.740 1.00 0.00 O ATOM 882 CB PHE A 64 14.622 4.157 -11.915 1.00 0.00 C ATOM 883 CG PHE A 64 14.287 4.932 -13.157 1.00 0.00 C ATOM 884 CD1 PHE A 64 12.982 4.999 -13.617 1.00 0.00 C ATOM 885 CD2 PHE A 64 15.278 5.592 -13.866 1.00 0.00 C ATOM 886 CE1 PHE A 64 12.670 5.712 -14.760 1.00 0.00 C ATOM 887 CE2 PHE A 64 14.972 6.307 -15.008 1.00 0.00 C ATOM 888 CZ PHE A 64 13.667 6.366 -15.457 1.00 0.00 C ATOM 0 H PHE A 64 13.097 5.787 -10.700 1.00 0.00 H new ATOM 0 HA PHE A 64 12.792 3.054 -11.683 1.00 0.00 H new ATOM 0 HB2 PHE A 64 15.282 4.757 -11.289 1.00 0.00 H new ATOM 0 HB3 PHE A 64 15.176 3.260 -12.194 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.199 4.488 -13.076 1.00 0.00 H new ATOM 0 HD2 PHE A 64 16.301 5.547 -13.522 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.648 5.757 -15.107 1.00 0.00 H new ATOM 0 HE2 PHE A 64 15.753 6.820 -15.550 1.00 0.00 H new ATOM 0 HZ PHE A 64 13.427 6.922 -16.351 1.00 0.00 H new ATOM 898 N ALA A 65 14.170 3.847 -8.804 1.00 0.00 N ATOM 899 CA ALA A 65 14.604 3.308 -7.521 1.00 0.00 C ATOM 900 C ALA A 65 13.416 2.815 -6.703 1.00 0.00 C ATOM 901 O ALA A 65 13.544 2.533 -5.511 1.00 0.00 O ATOM 902 CB ALA A 65 15.384 4.358 -6.744 1.00 0.00 C ATOM 0 H ALA A 65 14.154 4.866 -8.849 1.00 0.00 H new ATOM 0 HA ALA A 65 15.257 2.457 -7.714 1.00 0.00 H new ATOM 0 HB1 ALA A 65 15.702 3.942 -5.788 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.260 4.659 -7.318 1.00 0.00 H new ATOM 0 HB3 ALA A 65 14.749 5.227 -6.568 1.00 0.00 H new ATOM 908 N CYS A 66 12.259 2.713 -7.349 1.00 0.00 N ATOM 909 CA CYS A 66 11.047 2.256 -6.682 1.00 0.00 C ATOM 910 C CYS A 66 10.572 0.929 -7.267 1.00 0.00 C ATOM 911 O CYS A 66 9.847 0.175 -6.617 1.00 0.00 O ATOM 912 CB CYS A 66 9.942 3.306 -6.808 1.00 0.00 C ATOM 913 SG CYS A 66 9.987 4.591 -5.517 1.00 0.00 S ATOM 0 H CYS A 66 12.136 2.941 -8.335 1.00 0.00 H new ATOM 0 HA CYS A 66 11.278 2.107 -5.627 1.00 0.00 H new ATOM 0 HB2 CYS A 66 10.019 3.784 -7.784 1.00 0.00 H new ATOM 0 HB3 CYS A 66 8.974 2.806 -6.774 1.00 0.00 H new ATOM 0 HG CYS A 66 8.992 5.410 -5.686 1.00 0.00 H new ATOM 918 N VAL A 67 10.986 0.650 -8.499 1.00 0.00 N ATOM 919 CA VAL A 67 10.604 -0.586 -9.172 1.00 0.00 C ATOM 920 C VAL A 67 11.803 -1.231 -9.857 1.00 0.00 C ATOM 921 O VAL A 67 11.668 -2.242 -10.546 1.00 0.00 O ATOM 922 CB VAL A 67 9.501 -0.338 -10.218 1.00 0.00 C ATOM 923 CG1 VAL A 67 8.194 0.038 -9.536 1.00 0.00 C ATOM 924 CG2 VAL A 67 9.930 0.743 -11.198 1.00 0.00 C ATOM 0 H VAL A 67 11.586 1.263 -9.051 1.00 0.00 H new ATOM 0 HA VAL A 67 10.222 -1.259 -8.405 1.00 0.00 H new ATOM 0 HB VAL A 67 9.340 -1.260 -10.777 1.00 0.00 H new ATOM 0 HG11 VAL A 67 7.426 0.210 -10.290 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.881 -0.772 -8.877 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.337 0.946 -8.951 1.00 0.00 H new ATOM 0 HG21 VAL A 67 9.139 0.905 -11.930 1.00 0.00 H new ATOM 0 HG22 VAL A 67 10.120 1.670 -10.657 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.840 0.429 -11.710 1.00 0.00 H new ATOM 934 N GLY A 68 12.978 -0.640 -9.663 1.00 0.00 N ATOM 935 CA GLY A 68 14.185 -1.172 -10.269 1.00 0.00 C ATOM 936 C GLY A 68 14.201 -1.001 -11.775 1.00 0.00 C ATOM 937 O GLY A 68 14.010 -1.963 -12.519 1.00 0.00 O ATOM 0 H GLY A 68 13.116 0.197 -9.097 1.00 0.00 H new ATOM 0 HA2 GLY A 68 15.054 -0.672 -9.840 1.00 0.00 H new ATOM 0 HA3 GLY A 68 14.274 -2.231 -10.026 1.00 0.00 H new ATOM 941 N LEU A 69 14.429 0.228 -12.227 1.00 0.00 N ATOM 942 CA LEU A 69 14.468 0.523 -13.655 1.00 0.00 C ATOM 943 C LEU A 69 15.703 1.347 -14.007 1.00 0.00 C ATOM 944 O LEU A 69 15.614 2.555 -14.227 1.00 0.00 O ATOM 945 CB LEU A 69 13.203 1.273 -14.075 1.00 0.00 C ATOM 946 CG LEU A 69 12.022 0.406 -14.510 1.00 0.00 C ATOM 947 CD1 LEU A 69 10.712 1.156 -14.325 1.00 0.00 C ATOM 948 CD2 LEU A 69 12.187 -0.033 -15.958 1.00 0.00 C ATOM 0 H LEU A 69 14.590 1.036 -11.625 1.00 0.00 H new ATOM 0 HA LEU A 69 14.519 -0.422 -14.196 1.00 0.00 H new ATOM 0 HB2 LEU A 69 12.882 1.898 -13.242 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.458 1.943 -14.896 1.00 0.00 H new ATOM 0 HG LEU A 69 11.999 -0.484 -13.881 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.883 0.523 -14.640 1.00 0.00 H new ATOM 0 HD12 LEU A 69 10.589 1.419 -13.275 1.00 0.00 H new ATOM 0 HD13 LEU A 69 10.724 2.064 -14.928 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.337 -0.649 -16.250 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.236 0.846 -16.601 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.106 -0.610 -16.061 1.00 0.00 H new ATOM 960 N THR A 70 16.854 0.684 -14.061 1.00 0.00 N ATOM 961 CA THR A 70 18.107 1.354 -14.388 1.00 0.00 C ATOM 962 C THR A 70 17.860 2.601 -15.229 1.00 0.00 C ATOM 963 O THR A 70 18.326 3.691 -14.896 1.00 0.00 O ATOM 964 CB THR A 70 19.064 0.417 -15.148 1.00 0.00 C ATOM 965 OG1 THR A 70 19.321 -0.757 -14.368 1.00 0.00 O ATOM 966 CG2 THR A 70 20.375 1.121 -15.462 1.00 0.00 C ATOM 0 H THR A 70 16.945 -0.316 -13.883 1.00 0.00 H new ATOM 0 HA THR A 70 18.567 1.642 -13.443 1.00 0.00 H new ATOM 0 HB THR A 70 18.590 0.132 -16.087 1.00 0.00 H new ATOM 0 HG1 THR A 70 19.929 -1.349 -14.858 1.00 0.00 H new ATOM 0 HG21 THR A 70 21.035 0.439 -15.999 1.00 0.00 H new ATOM 0 HG22 THR A 70 20.179 1.997 -16.080 1.00 0.00 H new ATOM 0 HG23 THR A 70 20.853 1.432 -14.533 1.00 0.00 H new ATOM 974 N THR A 71 17.123 2.435 -16.323 1.00 0.00 N ATOM 975 CA THR A 71 16.814 3.547 -17.213 1.00 0.00 C ATOM 976 C THR A 71 15.360 3.500 -17.668 1.00 0.00 C ATOM 977 O THR A 71 14.633 2.554 -17.364 1.00 0.00 O ATOM 978 CB THR A 71 17.728 3.544 -18.453 1.00 0.00 C ATOM 979 OG1 THR A 71 17.531 4.744 -19.210 1.00 0.00 O ATOM 980 CG2 THR A 71 17.446 2.333 -19.330 1.00 0.00 C ATOM 0 H THR A 71 16.729 1.540 -16.614 1.00 0.00 H new ATOM 0 HA THR A 71 16.985 4.462 -16.646 1.00 0.00 H new ATOM 0 HB THR A 71 18.763 3.495 -18.114 1.00 0.00 H new ATOM 0 HG1 THR A 71 16.930 4.561 -19.962 1.00 0.00 H new ATOM 0 HG21 THR A 71 18.103 2.352 -20.199 1.00 0.00 H new ATOM 0 HG22 THR A 71 17.625 1.421 -18.760 1.00 0.00 H new ATOM 0 HG23 THR A 71 16.407 2.357 -19.660 1.00 0.00 H new ATOM 988 N LYS A 72 14.940 4.528 -18.398 1.00 0.00 N ATOM 989 CA LYS A 72 13.572 4.604 -18.897 1.00 0.00 C ATOM 990 C LYS A 72 13.395 3.731 -20.135 1.00 0.00 C ATOM 991 O LYS A 72 13.992 3.973 -21.185 1.00 0.00 O ATOM 992 CB LYS A 72 13.207 6.054 -19.225 1.00 0.00 C ATOM 993 CG LYS A 72 11.820 6.211 -19.823 1.00 0.00 C ATOM 994 CD LYS A 72 11.358 7.659 -19.786 1.00 0.00 C ATOM 995 CE LYS A 72 9.846 7.758 -19.648 1.00 0.00 C ATOM 996 NZ LYS A 72 9.303 8.955 -20.347 1.00 0.00 N ATOM 0 H LYS A 72 15.528 5.320 -18.657 1.00 0.00 H new ATOM 0 HA LYS A 72 12.906 4.236 -18.117 1.00 0.00 H new ATOM 0 HB2 LYS A 72 13.271 6.651 -18.315 1.00 0.00 H new ATOM 0 HB3 LYS A 72 13.942 6.456 -19.922 1.00 0.00 H new ATOM 0 HG2 LYS A 72 11.825 5.856 -20.853 1.00 0.00 H new ATOM 0 HG3 LYS A 72 11.113 5.588 -19.274 1.00 0.00 H new ATOM 0 HD2 LYS A 72 11.835 8.173 -18.952 1.00 0.00 H new ATOM 0 HD3 LYS A 72 11.675 8.167 -20.697 1.00 0.00 H new ATOM 0 HE2 LYS A 72 9.384 6.859 -20.056 1.00 0.00 H new ATOM 0 HE3 LYS A 72 9.580 7.802 -18.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 8.270 8.987 -20.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 9.724 9.815 -19.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 9.535 8.901 -21.359 1.00 0.00 H new ATOM 1010 N PRO A 73 12.555 2.693 -20.013 1.00 0.00 N ATOM 1011 CA PRO A 73 12.278 1.765 -21.114 1.00 0.00 C ATOM 1012 C PRO A 73 11.469 2.415 -22.231 1.00 0.00 C ATOM 1013 O PRO A 73 11.519 1.979 -23.381 1.00 0.00 O ATOM 1014 CB PRO A 73 11.468 0.652 -20.444 1.00 0.00 C ATOM 1015 CG PRO A 73 10.833 1.304 -19.264 1.00 0.00 C ATOM 1016 CD PRO A 73 11.809 2.346 -18.792 1.00 0.00 C ATOM 0 HA PRO A 73 13.193 1.416 -21.593 1.00 0.00 H new ATOM 0 HB2 PRO A 73 10.718 0.245 -21.122 1.00 0.00 H new ATOM 0 HB3 PRO A 73 12.108 -0.177 -20.142 1.00 0.00 H new ATOM 0 HG2 PRO A 73 9.879 1.757 -19.535 1.00 0.00 H new ATOM 0 HG3 PRO A 73 10.629 0.576 -18.479 1.00 0.00 H new ATOM 0 HD2 PRO A 73 11.299 3.213 -18.373 1.00 0.00 H new ATOM 0 HD3 PRO A 73 12.468 1.957 -18.016 1.00 0.00 H new ATOM 1024 N ARG A 74 10.724 3.460 -21.885 1.00 0.00 N ATOM 1025 CA ARG A 74 9.904 4.170 -22.859 1.00 0.00 C ATOM 1026 C ARG A 74 9.402 3.219 -23.942 1.00 0.00 C ATOM 1027 O ARG A 74 9.404 3.554 -25.126 1.00 0.00 O ATOM 1028 CB ARG A 74 10.701 5.309 -23.495 1.00 0.00 C ATOM 1029 CG ARG A 74 10.405 6.672 -22.890 1.00 0.00 C ATOM 1030 CD ARG A 74 11.547 7.647 -23.129 1.00 0.00 C ATOM 1031 NE ARG A 74 11.742 7.924 -24.550 1.00 0.00 N ATOM 1032 CZ ARG A 74 12.771 8.614 -25.029 1.00 0.00 C ATOM 1033 NH1 ARG A 74 13.693 9.094 -24.207 1.00 0.00 N ATOM 1034 NH2 ARG A 74 12.879 8.824 -26.335 1.00 0.00 N ATOM 0 H ARG A 74 10.672 3.834 -20.937 1.00 0.00 H new ATOM 0 HA ARG A 74 9.043 4.587 -22.337 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.765 5.098 -23.391 1.00 0.00 H new ATOM 0 HB3 ARG A 74 10.485 5.340 -24.563 1.00 0.00 H new ATOM 0 HG2 ARG A 74 9.487 7.072 -23.322 1.00 0.00 H new ATOM 0 HG3 ARG A 74 10.233 6.566 -21.819 1.00 0.00 H new ATOM 0 HD2 ARG A 74 11.344 8.579 -22.602 1.00 0.00 H new ATOM 0 HD3 ARG A 74 12.466 7.238 -22.710 1.00 0.00 H new ATOM 0 HE ARG A 74 11.051 7.568 -25.210 1.00 0.00 H new ATOM 0 HH11 ARG A 74 13.614 8.934 -23.203 1.00 0.00 H new ATOM 0 HH12 ARG A 74 14.482 9.623 -24.579 1.00 0.00 H new ATOM 0 HH21 ARG A 74 12.172 8.456 -26.971 1.00 0.00 H new ATOM 0 HH22 ARG A 74 13.669 9.354 -26.703 1.00 0.00 H new ATOM 1048 N GLY A 75 8.972 2.031 -23.527 1.00 0.00 N ATOM 1049 CA GLY A 75 8.473 1.050 -24.474 1.00 0.00 C ATOM 1050 C GLY A 75 7.269 0.296 -23.947 1.00 0.00 C ATOM 1051 O GLY A 75 6.136 0.766 -24.055 1.00 0.00 O ATOM 0 H GLY A 75 8.960 1.730 -22.552 1.00 0.00 H new ATOM 0 HA2 GLY A 75 8.205 1.551 -25.404 1.00 0.00 H new ATOM 0 HA3 GLY A 75 9.267 0.341 -24.710 1.00 0.00 H new ATOM 1055 N LYS A 76 7.513 -0.879 -23.376 1.00 0.00 N ATOM 1056 CA LYS A 76 6.440 -1.702 -22.831 1.00 0.00 C ATOM 1057 C LYS A 76 6.727 -2.080 -21.381 1.00 0.00 C ATOM 1058 O LYS A 76 7.119 -3.210 -21.091 1.00 0.00 O ATOM 1059 CB LYS A 76 6.261 -2.967 -23.673 1.00 0.00 C ATOM 1060 CG LYS A 76 5.564 -2.721 -24.999 1.00 0.00 C ATOM 1061 CD LYS A 76 4.056 -2.853 -24.870 1.00 0.00 C ATOM 1062 CE LYS A 76 3.632 -4.308 -24.742 1.00 0.00 C ATOM 1063 NZ LYS A 76 3.874 -5.069 -25.999 1.00 0.00 N ATOM 0 H LYS A 76 8.445 -1.283 -23.279 1.00 0.00 H new ATOM 0 HA LYS A 76 5.519 -1.120 -22.861 1.00 0.00 H new ATOM 0 HB2 LYS A 76 7.239 -3.408 -23.863 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.688 -3.696 -23.101 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.813 -1.724 -25.362 1.00 0.00 H new ATOM 0 HG3 LYS A 76 5.930 -3.431 -25.741 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.714 -2.295 -23.998 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.575 -2.408 -25.741 1.00 0.00 H new ATOM 0 HE2 LYS A 76 4.180 -4.775 -23.924 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.574 -4.357 -24.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 3.325 -5.952 -25.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 3.580 -4.495 -26.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 4.886 -5.293 -26.080 1.00 0.00 H new ATOM 1077 N TRP A 77 6.529 -1.128 -20.476 1.00 0.00 N ATOM 1078 CA TRP A 77 6.766 -1.363 -19.056 1.00 0.00 C ATOM 1079 C TRP A 77 5.486 -1.166 -18.251 1.00 0.00 C ATOM 1080 O TRP A 77 4.931 -0.068 -18.208 1.00 0.00 O ATOM 1081 CB TRP A 77 7.858 -0.425 -18.539 1.00 0.00 C ATOM 1082 CG TRP A 77 8.289 -0.732 -17.136 1.00 0.00 C ATOM 1083 CD1 TRP A 77 9.337 -1.520 -16.755 1.00 0.00 C ATOM 1084 CD2 TRP A 77 7.681 -0.257 -15.930 1.00 0.00 C ATOM 1085 NE1 TRP A 77 9.417 -1.564 -15.384 1.00 0.00 N ATOM 1086 CE2 TRP A 77 8.413 -0.797 -14.854 1.00 0.00 C ATOM 1087 CE3 TRP A 77 6.591 0.573 -15.654 1.00 0.00 C ATOM 1088 CZ2 TRP A 77 8.088 -0.533 -13.526 1.00 0.00 C ATOM 1089 CZ3 TRP A 77 6.270 0.833 -14.335 1.00 0.00 C ATOM 1090 CH2 TRP A 77 7.016 0.282 -13.285 1.00 0.00 C ATOM 0 H TRP A 77 6.205 -0.187 -20.700 1.00 0.00 H new ATOM 0 HA TRP A 77 7.095 -2.395 -18.933 1.00 0.00 H new ATOM 0 HB2 TRP A 77 8.723 -0.487 -19.199 1.00 0.00 H new ATOM 0 HB3 TRP A 77 7.496 0.602 -18.584 1.00 0.00 H new ATOM 0 HD1 TRP A 77 10.005 -2.033 -17.431 1.00 0.00 H new ATOM 0 HE1 TRP A 77 10.112 -2.084 -14.848 1.00 0.00 H new ATOM 0 HE3 TRP A 77 6.010 1.003 -16.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 8.662 -0.957 -12.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 5.429 1.472 -14.110 1.00 0.00 H new ATOM 0 HH2 TRP A 77 6.739 0.505 -12.265 1.00 0.00 H new ATOM 1101 N PHE A 78 5.023 -2.236 -17.613 1.00 0.00 N ATOM 1102 CA PHE A 78 3.808 -2.180 -16.810 1.00 0.00 C ATOM 1103 C PHE A 78 4.137 -2.248 -15.321 1.00 0.00 C ATOM 1104 O PHE A 78 4.761 -3.201 -14.854 1.00 0.00 O ATOM 1105 CB PHE A 78 2.868 -3.327 -17.188 1.00 0.00 C ATOM 1106 CG PHE A 78 2.088 -3.072 -18.446 1.00 0.00 C ATOM 1107 CD1 PHE A 78 2.734 -2.959 -19.667 1.00 0.00 C ATOM 1108 CD2 PHE A 78 0.708 -2.945 -18.408 1.00 0.00 C ATOM 1109 CE1 PHE A 78 2.019 -2.725 -20.826 1.00 0.00 C ATOM 1110 CE2 PHE A 78 -0.011 -2.712 -19.565 1.00 0.00 C ATOM 1111 CZ PHE A 78 0.645 -2.600 -20.775 1.00 0.00 C ATOM 0 H PHE A 78 5.471 -3.152 -17.637 1.00 0.00 H new ATOM 0 HA PHE A 78 3.312 -1.231 -17.012 1.00 0.00 H new ATOM 0 HB2 PHE A 78 3.452 -4.239 -17.310 1.00 0.00 H new ATOM 0 HB3 PHE A 78 2.172 -3.501 -16.367 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.809 -3.055 -19.713 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.189 -3.029 -17.464 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.535 -2.640 -21.771 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.086 -2.617 -19.523 1.00 0.00 H new ATOM 0 HZ PHE A 78 0.084 -2.415 -21.679 1.00 0.00 H new ATOM 1121 N CYS A 79 3.712 -1.229 -14.581 1.00 0.00 N ATOM 1122 CA CYS A 79 3.961 -1.169 -13.146 1.00 0.00 C ATOM 1123 C CYS A 79 3.763 -2.539 -12.502 1.00 0.00 C ATOM 1124 O CYS A 79 3.031 -3.390 -13.008 1.00 0.00 O ATOM 1125 CB CYS A 79 3.034 -0.145 -12.488 1.00 0.00 C ATOM 1126 SG CYS A 79 1.290 -0.666 -12.406 1.00 0.00 S ATOM 0 H CYS A 79 3.193 -0.433 -14.952 1.00 0.00 H new ATOM 0 HA CYS A 79 4.996 -0.862 -12.995 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.390 0.055 -11.477 1.00 0.00 H new ATOM 0 HB3 CYS A 79 3.096 0.793 -13.040 1.00 0.00 H new ATOM 0 HG CYS A 79 0.816 -0.787 -13.611 1.00 0.00 H new ATOM 1131 N PRO A 80 4.431 -2.758 -11.360 1.00 0.00 N ATOM 1132 CA PRO A 80 4.344 -4.021 -10.622 1.00 0.00 C ATOM 1133 C PRO A 80 2.977 -4.223 -9.976 1.00 0.00 C ATOM 1134 O PRO A 80 2.779 -5.156 -9.198 1.00 0.00 O ATOM 1135 CB PRO A 80 5.426 -3.881 -9.549 1.00 0.00 C ATOM 1136 CG PRO A 80 5.580 -2.412 -9.356 1.00 0.00 C ATOM 1137 CD PRO A 80 5.322 -1.789 -10.700 1.00 0.00 C ATOM 0 HA PRO A 80 4.480 -4.883 -11.274 1.00 0.00 H new ATOM 0 HB2 PRO A 80 5.131 -4.373 -8.622 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.362 -4.339 -9.869 1.00 0.00 H new ATOM 0 HG2 PRO A 80 4.876 -2.040 -8.612 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.580 -2.168 -8.998 1.00 0.00 H new ATOM 0 HD2 PRO A 80 4.852 -0.810 -10.606 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.246 -1.646 -11.261 1.00 0.00 H new ATOM 1145 N ARG A 81 2.037 -3.342 -10.304 1.00 0.00 N ATOM 1146 CA ARG A 81 0.689 -3.423 -9.756 1.00 0.00 C ATOM 1147 C ARG A 81 -0.310 -3.849 -10.828 1.00 0.00 C ATOM 1148 O ARG A 81 -1.358 -4.419 -10.524 1.00 0.00 O ATOM 1149 CB ARG A 81 0.274 -2.075 -9.163 1.00 0.00 C ATOM 1150 CG ARG A 81 0.653 -1.910 -7.701 1.00 0.00 C ATOM 1151 CD ARG A 81 -0.203 -0.854 -7.019 1.00 0.00 C ATOM 1152 NE ARG A 81 0.321 -0.489 -5.705 1.00 0.00 N ATOM 1153 CZ ARG A 81 0.048 -1.162 -4.593 1.00 0.00 C ATOM 1154 NH1 ARG A 81 -0.738 -2.230 -4.636 1.00 0.00 N ATOM 1155 NH2 ARG A 81 0.562 -0.769 -3.435 1.00 0.00 N ATOM 0 H ARG A 81 2.185 -2.564 -10.947 1.00 0.00 H new ATOM 0 HA ARG A 81 0.690 -4.174 -8.966 1.00 0.00 H new ATOM 0 HB2 ARG A 81 0.736 -1.275 -9.742 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -0.805 -1.960 -9.265 1.00 0.00 H new ATOM 0 HG2 ARG A 81 0.537 -2.863 -7.184 1.00 0.00 H new ATOM 0 HG3 ARG A 81 1.704 -1.632 -7.626 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -0.253 0.034 -7.649 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -1.222 -1.227 -6.912 1.00 0.00 H new ATOM 0 HE ARG A 81 0.929 0.327 -5.638 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -1.134 -2.536 -5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -0.946 -2.745 -3.780 1.00 0.00 H new ATOM 0 HH21 ARG A 81 1.168 0.051 -3.398 1.00 0.00 H new ATOM 0 HH22 ARG A 81 0.352 -1.287 -2.582 1.00 0.00 H new ATOM 1169 N CYS A 82 0.022 -3.567 -12.083 1.00 0.00 N ATOM 1170 CA CYS A 82 -0.845 -3.919 -13.201 1.00 0.00 C ATOM 1171 C CYS A 82 -0.550 -5.332 -13.695 1.00 0.00 C ATOM 1172 O CYS A 82 -1.455 -6.155 -13.829 1.00 0.00 O ATOM 1173 CB CYS A 82 -0.667 -2.919 -14.346 1.00 0.00 C ATOM 1174 SG CYS A 82 -1.396 -1.282 -14.024 1.00 0.00 S ATOM 0 H CYS A 82 0.886 -3.095 -12.352 1.00 0.00 H new ATOM 0 HA CYS A 82 -1.877 -3.883 -12.853 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.398 -2.798 -14.546 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.116 -3.333 -15.249 1.00 0.00 H new ATOM 0 HG CYS A 82 -0.756 -0.706 -13.050 1.00 0.00 H new ATOM 1179 N SER A 83 0.723 -5.606 -13.962 1.00 0.00 N ATOM 1180 CA SER A 83 1.137 -6.919 -14.444 1.00 0.00 C ATOM 1181 C SER A 83 0.410 -8.028 -13.690 1.00 0.00 C ATOM 1182 O SER A 83 -0.287 -8.846 -14.290 1.00 0.00 O ATOM 1183 CB SER A 83 2.650 -7.088 -14.289 1.00 0.00 C ATOM 1184 OG SER A 83 3.078 -8.339 -14.798 1.00 0.00 O ATOM 0 H SER A 83 1.485 -4.937 -13.853 1.00 0.00 H new ATOM 0 HA SER A 83 0.877 -6.990 -15.500 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.165 -6.283 -14.814 1.00 0.00 H new ATOM 0 HB3 SER A 83 2.922 -7.008 -13.237 1.00 0.00 H new ATOM 0 HG SER A 83 4.048 -8.422 -14.689 1.00 0.00 H new