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 -172:sc= 0.257 USER MOD Set 1.2: A 54 ASN : amide:sc= -1.35 K(o=1.7,f=-1.1!) USER MOD Set 1.3: A 57 CYS SG : rot 99:sc= 0.416 USER MOD Set 1.4: A 79 CYS SG : rot -71:sc= 0.564 USER MOD Set 1.5: A 82 CYS SG : rot 64:sc= 1.85 USER MOD Set 2.1: A 39 CYS SG : rot 168:sc= -0.525 USER MOD Set 2.2: A 41 CYS SG : rot -75:sc= -1.58! USER MOD Set 2.3: A 46 TYR OH : rot 35:sc= -2.84! USER MOD Set 2.4: A 63 HIS : no HD1:sc= -12! C(o=-17!,f=-20!) USER MOD Set 2.5: A 66 CYS SG : rot 145:sc= 0.0289 USER MOD Set 3.1: A 37 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0771 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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= -0.0496 USER MOD Single : A 8 SER OG : rot 180:sc= 0 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= -0.0251 X(o=-0.025,f=-0.23) USER MOD Single : A 45 SER OG : rot 42:sc= 0.753 USER MOD Single : A 49 MET CE :methyl 165:sc= -0.93 (180deg=-1.48) 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 36:sc= 0.322 USER MOD Single : A 72 LYS NZ :NH3+ 143:sc= 0.858 (180deg=-0.288!) USER MOD Single : A 76 LYS NZ :NH3+ -160:sc= -0.0965 (180deg=-0.526) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 66.359 0.208 -59.209 1.00 0.00 N ATOM 2 CA GLY A 1 66.584 1.108 -58.093 1.00 0.00 C ATOM 3 C GLY A 1 65.596 0.889 -56.964 1.00 0.00 C ATOM 4 O GLY A 1 64.663 0.096 -57.091 1.00 0.00 O ATOM 0 H1 GLY A 1 67.182 -0.418 -59.322 1.00 0.00 H new ATOM 0 H2 GLY A 1 65.510 -0.365 -59.027 1.00 0.00 H new ATOM 0 H3 GLY A 1 66.223 0.761 -60.079 1.00 0.00 H new ATOM 0 HA2 GLY A 1 67.598 0.969 -57.717 1.00 0.00 H new ATOM 0 HA3 GLY A 1 66.511 2.138 -58.441 1.00 0.00 H new ATOM 8 N SER A 2 65.801 1.594 -55.856 1.00 0.00 N ATOM 9 CA SER A 2 64.924 1.469 -54.697 1.00 0.00 C ATOM 10 C SER A 2 65.307 2.473 -53.615 1.00 0.00 C ATOM 11 O SER A 2 66.333 3.147 -53.713 1.00 0.00 O ATOM 12 CB SER A 2 64.985 0.047 -54.135 1.00 0.00 C ATOM 13 OG SER A 2 63.847 -0.237 -53.340 1.00 0.00 O ATOM 0 H SER A 2 66.566 2.258 -55.736 1.00 0.00 H new ATOM 0 HA SER A 2 63.905 1.681 -55.020 1.00 0.00 H new ATOM 0 HB2 SER A 2 65.048 -0.669 -54.955 1.00 0.00 H new ATOM 0 HB3 SER A 2 65.889 -0.073 -53.538 1.00 0.00 H new ATOM 0 HG SER A 2 63.909 -1.152 -52.994 1.00 0.00 H new ATOM 19 N SER A 3 64.476 2.566 -52.582 1.00 0.00 N ATOM 20 CA SER A 3 64.725 3.490 -51.481 1.00 0.00 C ATOM 21 C SER A 3 63.699 3.298 -50.369 1.00 0.00 C ATOM 22 O SER A 3 62.776 2.494 -50.491 1.00 0.00 O ATOM 23 CB SER A 3 64.687 4.935 -51.982 1.00 0.00 C ATOM 24 OG SER A 3 63.376 5.305 -52.372 1.00 0.00 O ATOM 0 H SER A 3 63.624 2.013 -52.484 1.00 0.00 H new ATOM 0 HA SER A 3 65.716 3.279 -51.078 1.00 0.00 H new ATOM 0 HB2 SER A 3 65.039 5.605 -51.197 1.00 0.00 H new ATOM 0 HB3 SER A 3 65.367 5.048 -52.827 1.00 0.00 H new ATOM 0 HG SER A 3 63.378 6.233 -52.687 1.00 0.00 H new ATOM 30 N GLY A 4 63.868 4.045 -49.281 1.00 0.00 N ATOM 31 CA GLY A 4 62.950 3.943 -48.162 1.00 0.00 C ATOM 32 C GLY A 4 63.157 5.044 -47.140 1.00 0.00 C ATOM 33 O GLY A 4 63.956 5.956 -47.354 1.00 0.00 O ATOM 0 H GLY A 4 64.624 4.718 -49.155 1.00 0.00 H new ATOM 0 HA2 GLY A 4 61.925 3.983 -48.532 1.00 0.00 H new ATOM 0 HA3 GLY A 4 63.077 2.974 -47.679 1.00 0.00 H new ATOM 37 N SER A 5 62.435 4.961 -46.028 1.00 0.00 N ATOM 38 CA SER A 5 62.539 5.961 -44.972 1.00 0.00 C ATOM 39 C SER A 5 61.980 5.423 -43.658 1.00 0.00 C ATOM 40 O SER A 5 61.385 4.347 -43.617 1.00 0.00 O ATOM 41 CB SER A 5 61.794 7.236 -45.372 1.00 0.00 C ATOM 42 OG SER A 5 62.366 8.376 -44.755 1.00 0.00 O ATOM 0 H SER A 5 61.771 4.211 -45.835 1.00 0.00 H new ATOM 0 HA SER A 5 63.594 6.195 -44.830 1.00 0.00 H new ATOM 0 HB2 SER A 5 61.822 7.353 -46.455 1.00 0.00 H new ATOM 0 HB3 SER A 5 60.745 7.152 -45.087 1.00 0.00 H new ATOM 0 HG SER A 5 61.873 9.178 -45.028 1.00 0.00 H new ATOM 48 N SER A 6 62.176 6.183 -42.584 1.00 0.00 N ATOM 49 CA SER A 6 61.696 5.782 -41.267 1.00 0.00 C ATOM 50 C SER A 6 61.614 6.984 -40.330 1.00 0.00 C ATOM 51 O SER A 6 61.984 8.098 -40.698 1.00 0.00 O ATOM 52 CB SER A 6 62.615 4.716 -40.668 1.00 0.00 C ATOM 53 OG SER A 6 62.015 4.099 -39.543 1.00 0.00 O ATOM 0 H SER A 6 62.663 7.079 -42.601 1.00 0.00 H new ATOM 0 HA SER A 6 60.696 5.365 -41.384 1.00 0.00 H new ATOM 0 HB2 SER A 6 62.842 3.962 -41.422 1.00 0.00 H new ATOM 0 HB3 SER A 6 63.562 5.170 -40.376 1.00 0.00 H new ATOM 0 HG SER A 6 62.622 3.421 -39.180 1.00 0.00 H new ATOM 59 N GLY A 7 61.125 6.748 -39.117 1.00 0.00 N ATOM 60 CA GLY A 7 61.002 7.819 -38.145 1.00 0.00 C ATOM 61 C GLY A 7 59.881 7.578 -37.154 1.00 0.00 C ATOM 62 O GLY A 7 59.004 6.747 -37.389 1.00 0.00 O ATOM 0 H GLY A 7 60.812 5.834 -38.790 1.00 0.00 H new ATOM 0 HA2 GLY A 7 61.943 7.925 -37.605 1.00 0.00 H new ATOM 0 HA3 GLY A 7 60.826 8.760 -38.666 1.00 0.00 H new ATOM 66 N SER A 8 59.910 8.305 -36.042 1.00 0.00 N ATOM 67 CA SER A 8 58.891 8.161 -35.008 1.00 0.00 C ATOM 68 C SER A 8 58.949 9.325 -34.023 1.00 0.00 C ATOM 69 O SER A 8 59.935 9.520 -33.311 1.00 0.00 O ATOM 70 CB SER A 8 59.073 6.837 -34.263 1.00 0.00 C ATOM 71 OG SER A 8 58.035 6.636 -33.320 1.00 0.00 O ATOM 0 H SER A 8 60.627 8.999 -35.834 1.00 0.00 H new ATOM 0 HA SER A 8 57.914 8.165 -35.492 1.00 0.00 H new ATOM 0 HB2 SER A 8 59.085 6.013 -34.977 1.00 0.00 H new ATOM 0 HB3 SER A 8 60.037 6.832 -33.754 1.00 0.00 H new ATOM 0 HG SER A 8 58.173 5.783 -32.858 1.00 0.00 H new ATOM 77 N PRO A 9 57.868 10.117 -33.980 1.00 0.00 N ATOM 78 CA PRO A 9 57.770 11.274 -33.086 1.00 0.00 C ATOM 79 C PRO A 9 57.651 10.867 -31.621 1.00 0.00 C ATOM 80 O PRO A 9 57.723 9.685 -31.289 1.00 0.00 O ATOM 81 CB PRO A 9 56.490 11.974 -33.551 1.00 0.00 C ATOM 82 CG PRO A 9 55.675 10.896 -34.177 1.00 0.00 C ATOM 83 CD PRO A 9 56.657 9.943 -34.800 1.00 0.00 C ATOM 0 HA PRO A 9 58.659 11.903 -33.135 1.00 0.00 H new ATOM 0 HB2 PRO A 9 55.964 12.433 -32.714 1.00 0.00 H new ATOM 0 HB3 PRO A 9 56.710 12.769 -34.264 1.00 0.00 H new ATOM 0 HG2 PRO A 9 55.059 10.391 -33.433 1.00 0.00 H new ATOM 0 HG3 PRO A 9 54.998 11.304 -34.927 1.00 0.00 H new ATOM 0 HD2 PRO A 9 56.295 8.915 -34.769 1.00 0.00 H new ATOM 0 HD3 PRO A 9 56.842 10.184 -35.847 1.00 0.00 H new ATOM 91 N GLU A 10 57.469 11.855 -30.750 1.00 0.00 N ATOM 92 CA GLU A 10 57.342 11.598 -29.320 1.00 0.00 C ATOM 93 C GLU A 10 56.466 12.655 -28.654 1.00 0.00 C ATOM 94 O GLU A 10 56.204 13.712 -29.228 1.00 0.00 O ATOM 95 CB GLU A 10 58.721 11.572 -28.659 1.00 0.00 C ATOM 96 CG GLU A 10 59.419 12.922 -28.652 1.00 0.00 C ATOM 97 CD GLU A 10 60.690 12.917 -27.826 1.00 0.00 C ATOM 98 OE1 GLU A 10 61.331 11.850 -27.728 1.00 0.00 O ATOM 99 OE2 GLU A 10 61.045 13.982 -27.278 1.00 0.00 O ATOM 0 H GLU A 10 57.406 12.840 -31.009 1.00 0.00 H new ATOM 0 HA GLU A 10 56.868 10.625 -29.192 1.00 0.00 H new ATOM 0 HB2 GLU A 10 58.616 11.222 -27.632 1.00 0.00 H new ATOM 0 HB3 GLU A 10 59.350 10.850 -29.179 1.00 0.00 H new ATOM 0 HG2 GLU A 10 59.657 13.209 -29.676 1.00 0.00 H new ATOM 0 HG3 GLU A 10 58.738 13.677 -28.259 1.00 0.00 H new ATOM 106 N TYR A 11 56.016 12.361 -27.439 1.00 0.00 N ATOM 107 CA TYR A 11 55.167 13.283 -26.694 1.00 0.00 C ATOM 108 C TYR A 11 55.241 13.004 -25.196 1.00 0.00 C ATOM 109 O TYR A 11 55.870 12.039 -24.764 1.00 0.00 O ATOM 110 CB TYR A 11 53.718 13.176 -27.173 1.00 0.00 C ATOM 111 CG TYR A 11 52.849 14.333 -26.736 1.00 0.00 C ATOM 112 CD1 TYR A 11 53.121 15.629 -27.155 1.00 0.00 C ATOM 113 CD2 TYR A 11 51.755 14.130 -25.904 1.00 0.00 C ATOM 114 CE1 TYR A 11 52.330 16.690 -26.758 1.00 0.00 C ATOM 115 CE2 TYR A 11 50.957 15.184 -25.502 1.00 0.00 C ATOM 116 CZ TYR A 11 51.249 16.462 -25.932 1.00 0.00 C ATOM 117 OH TYR A 11 50.458 17.515 -25.533 1.00 0.00 O ATOM 0 H TYR A 11 56.225 11.491 -26.949 1.00 0.00 H new ATOM 0 HA TYR A 11 55.529 14.295 -26.875 1.00 0.00 H new ATOM 0 HB2 TYR A 11 53.707 13.115 -28.261 1.00 0.00 H new ATOM 0 HB3 TYR A 11 53.288 12.247 -26.798 1.00 0.00 H new ATOM 0 HD1 TYR A 11 53.966 15.811 -27.803 1.00 0.00 H new ATOM 0 HD2 TYR A 11 51.524 13.131 -25.565 1.00 0.00 H new ATOM 0 HE1 TYR A 11 52.557 17.692 -27.092 1.00 0.00 H new ATOM 0 HE2 TYR A 11 50.110 15.008 -24.855 1.00 0.00 H new ATOM 0 HH TYR A 11 49.739 17.184 -24.955 1.00 0.00 H new ATOM 127 N GLY A 12 54.593 13.857 -24.409 1.00 0.00 N ATOM 128 CA GLY A 12 54.596 13.685 -22.968 1.00 0.00 C ATOM 129 C GLY A 12 53.197 13.608 -22.390 1.00 0.00 C ATOM 130 O GLY A 12 52.340 12.898 -22.915 1.00 0.00 O ATOM 0 H GLY A 12 54.066 14.664 -24.743 1.00 0.00 H new ATOM 0 HA2 GLY A 12 55.141 12.775 -22.715 1.00 0.00 H new ATOM 0 HA3 GLY A 12 55.131 14.516 -22.507 1.00 0.00 H new ATOM 134 N MET A 13 52.966 14.339 -21.304 1.00 0.00 N ATOM 135 CA MET A 13 51.661 14.349 -20.654 1.00 0.00 C ATOM 136 C MET A 13 51.532 15.542 -19.711 1.00 0.00 C ATOM 137 O MET A 13 52.341 15.737 -18.804 1.00 0.00 O ATOM 138 CB MET A 13 51.442 13.047 -19.880 1.00 0.00 C ATOM 139 CG MET A 13 52.494 12.790 -18.813 1.00 0.00 C ATOM 140 SD MET A 13 52.498 11.081 -18.239 1.00 0.00 S ATOM 141 CE MET A 13 52.170 11.309 -16.493 1.00 0.00 C ATOM 0 H MET A 13 53.665 14.932 -20.856 1.00 0.00 H new ATOM 0 HA MET A 13 50.899 14.436 -21.428 1.00 0.00 H new ATOM 0 HB2 MET A 13 50.459 13.074 -19.410 1.00 0.00 H new ATOM 0 HB3 MET A 13 51.437 12.213 -20.582 1.00 0.00 H new ATOM 0 HG2 MET A 13 53.478 13.038 -19.211 1.00 0.00 H new ATOM 0 HG3 MET A 13 52.317 13.453 -17.966 1.00 0.00 H new ATOM 0 HE1 MET A 13 52.142 10.338 -15.998 1.00 0.00 H new ATOM 0 HE2 MET A 13 52.958 11.919 -16.051 1.00 0.00 H new ATOM 0 HE3 MET A 13 51.210 11.809 -16.365 1.00 0.00 H new ATOM 151 N PRO A 14 50.492 16.360 -19.930 1.00 0.00 N ATOM 152 CA PRO A 14 50.233 17.547 -19.110 1.00 0.00 C ATOM 153 C PRO A 14 49.782 17.190 -17.698 1.00 0.00 C ATOM 154 O PRO A 14 49.782 16.020 -17.313 1.00 0.00 O ATOM 155 CB PRO A 14 49.110 18.262 -19.865 1.00 0.00 C ATOM 156 CG PRO A 14 48.421 17.184 -20.629 1.00 0.00 C ATOM 157 CD PRO A 14 49.488 16.188 -20.993 1.00 0.00 C ATOM 0 HA PRO A 14 51.129 18.153 -18.977 1.00 0.00 H new ATOM 0 HB2 PRO A 14 48.426 18.760 -19.178 1.00 0.00 H new ATOM 0 HB3 PRO A 14 49.506 19.028 -20.531 1.00 0.00 H new ATOM 0 HG2 PRO A 14 47.640 16.718 -20.028 1.00 0.00 H new ATOM 0 HG3 PRO A 14 47.940 17.584 -21.521 1.00 0.00 H new ATOM 0 HD2 PRO A 14 49.097 15.171 -21.016 1.00 0.00 H new ATOM 0 HD3 PRO A 14 49.907 16.391 -21.978 1.00 0.00 H new ATOM 165 N SER A 15 49.397 18.204 -16.930 1.00 0.00 N ATOM 166 CA SER A 15 48.946 17.996 -15.559 1.00 0.00 C ATOM 167 C SER A 15 47.506 18.468 -15.383 1.00 0.00 C ATOM 168 O SER A 15 46.897 19.001 -16.311 1.00 0.00 O ATOM 169 CB SER A 15 49.860 18.738 -14.581 1.00 0.00 C ATOM 170 OG SER A 15 50.987 17.950 -14.239 1.00 0.00 O ATOM 0 H SER A 15 49.388 19.178 -17.234 1.00 0.00 H new ATOM 0 HA SER A 15 48.989 16.928 -15.347 1.00 0.00 H new ATOM 0 HB2 SER A 15 50.190 19.676 -15.027 1.00 0.00 H new ATOM 0 HB3 SER A 15 49.303 18.992 -13.679 1.00 0.00 H new ATOM 0 HG SER A 15 51.556 18.447 -13.615 1.00 0.00 H new ATOM 176 N VAL A 16 46.966 18.267 -14.185 1.00 0.00 N ATOM 177 CA VAL A 16 45.597 18.672 -13.886 1.00 0.00 C ATOM 178 C VAL A 16 45.566 19.744 -12.802 1.00 0.00 C ATOM 179 O VAL A 16 46.415 19.766 -11.910 1.00 0.00 O ATOM 180 CB VAL A 16 44.744 17.473 -13.431 1.00 0.00 C ATOM 181 CG1 VAL A 16 45.253 16.927 -12.106 1.00 0.00 C ATOM 182 CG2 VAL A 16 43.280 17.872 -13.326 1.00 0.00 C ATOM 0 H VAL A 16 47.455 17.826 -13.406 1.00 0.00 H new ATOM 0 HA VAL A 16 45.178 19.078 -14.807 1.00 0.00 H new ATOM 0 HB VAL A 16 44.830 16.684 -14.178 1.00 0.00 H new ATOM 0 HG11 VAL A 16 44.638 16.081 -11.801 1.00 0.00 H new ATOM 0 HG12 VAL A 16 46.287 16.602 -12.220 1.00 0.00 H new ATOM 0 HG13 VAL A 16 45.199 17.707 -11.346 1.00 0.00 H new ATOM 0 HG21 VAL A 16 42.691 17.013 -13.003 1.00 0.00 H new ATOM 0 HG22 VAL A 16 43.174 18.678 -12.600 1.00 0.00 H new ATOM 0 HG23 VAL A 16 42.925 18.211 -14.299 1.00 0.00 H new ATOM 192 N THR A 17 44.581 20.633 -12.885 1.00 0.00 N ATOM 193 CA THR A 17 44.439 21.709 -11.912 1.00 0.00 C ATOM 194 C THR A 17 43.324 21.407 -10.918 1.00 0.00 C ATOM 195 O THR A 17 42.179 21.174 -11.305 1.00 0.00 O ATOM 196 CB THR A 17 44.146 23.055 -12.602 1.00 0.00 C ATOM 197 OG1 THR A 17 44.127 24.109 -11.632 1.00 0.00 O ATOM 198 CG2 THR A 17 42.813 23.009 -13.334 1.00 0.00 C ATOM 0 H THR A 17 43.870 20.629 -13.616 1.00 0.00 H new ATOM 0 HA THR A 17 45.387 21.781 -11.379 1.00 0.00 H new ATOM 0 HB THR A 17 44.936 23.245 -13.329 1.00 0.00 H new ATOM 0 HG1 THR A 17 43.942 24.961 -12.079 1.00 0.00 H new ATOM 0 HG21 THR A 17 42.628 23.970 -13.813 1.00 0.00 H new ATOM 0 HG22 THR A 17 42.841 22.225 -14.091 1.00 0.00 H new ATOM 0 HG23 THR A 17 42.014 22.798 -12.623 1.00 0.00 H new ATOM 464 N PRO A 36 3.456 18.294 -6.739 1.00 0.00 N ATOM 465 CA PRO A 36 2.633 17.081 -6.729 1.00 0.00 C ATOM 466 C PRO A 36 3.472 15.810 -6.795 1.00 0.00 C ATOM 467 O PRO A 36 4.640 15.843 -7.184 1.00 0.00 O ATOM 468 CB PRO A 36 1.777 17.223 -7.991 1.00 0.00 C ATOM 469 CG PRO A 36 2.577 18.098 -8.893 1.00 0.00 C ATOM 470 CD PRO A 36 3.323 19.047 -7.997 1.00 0.00 C ATOM 0 HA PRO A 36 2.052 16.990 -5.811 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.583 16.253 -8.449 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.808 17.668 -7.764 1.00 0.00 H new ATOM 0 HG2 PRO A 36 3.267 17.509 -9.497 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.931 18.640 -9.584 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.296 19.311 -8.412 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.775 19.978 -7.852 1.00 0.00 H new ATOM 478 N THR A 37 2.870 14.688 -6.413 1.00 0.00 N ATOM 479 CA THR A 37 3.562 13.405 -6.428 1.00 0.00 C ATOM 480 C THR A 37 2.741 12.346 -7.154 1.00 0.00 C ATOM 481 O THR A 37 1.515 12.313 -7.043 1.00 0.00 O ATOM 482 CB THR A 37 3.866 12.914 -5.000 1.00 0.00 C ATOM 483 OG1 THR A 37 2.648 12.777 -4.260 1.00 0.00 O ATOM 484 CG2 THR A 37 4.796 13.880 -4.282 1.00 0.00 C ATOM 0 H THR A 37 1.904 14.642 -6.089 1.00 0.00 H new ATOM 0 HA THR A 37 4.502 13.559 -6.959 1.00 0.00 H new ATOM 0 HB THR A 37 4.359 11.945 -5.070 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.849 12.463 -3.354 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.996 13.512 -3.276 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.733 13.960 -4.832 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.326 14.862 -4.223 1.00 0.00 H new ATOM 492 N TYR A 38 3.423 11.481 -7.896 1.00 0.00 N ATOM 493 CA TYR A 38 2.756 10.420 -8.642 1.00 0.00 C ATOM 494 C TYR A 38 3.197 9.046 -8.147 1.00 0.00 C ATOM 495 O TYR A 38 2.377 8.240 -7.704 1.00 0.00 O ATOM 496 CB TYR A 38 3.052 10.555 -10.136 1.00 0.00 C ATOM 497 CG TYR A 38 2.386 11.750 -10.780 1.00 0.00 C ATOM 498 CD1 TYR A 38 2.762 13.045 -10.445 1.00 0.00 C ATOM 499 CD2 TYR A 38 1.381 11.584 -11.725 1.00 0.00 C ATOM 500 CE1 TYR A 38 2.155 14.139 -11.030 1.00 0.00 C ATOM 501 CE2 TYR A 38 0.769 12.672 -12.316 1.00 0.00 C ATOM 502 CZ TYR A 38 1.160 13.948 -11.965 1.00 0.00 C ATOM 503 OH TYR A 38 0.554 15.035 -12.552 1.00 0.00 O ATOM 0 H TYR A 38 4.438 11.493 -7.997 1.00 0.00 H new ATOM 0 HA TYR A 38 1.682 10.517 -8.481 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.130 10.630 -10.279 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.725 9.649 -10.646 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.542 13.199 -9.714 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.073 10.587 -12.002 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.458 15.139 -10.756 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.011 12.525 -13.048 1.00 0.00 H new ATOM 0 HH TYR A 38 -0.124 14.727 -13.189 1.00 0.00 H new ATOM 513 N CYS A 39 4.497 8.785 -8.224 1.00 0.00 N ATOM 514 CA CYS A 39 5.050 7.510 -7.785 1.00 0.00 C ATOM 515 C CYS A 39 4.315 6.996 -6.550 1.00 0.00 C ATOM 516 O CYS A 39 3.740 7.773 -5.787 1.00 0.00 O ATOM 517 CB CYS A 39 6.542 7.654 -7.480 1.00 0.00 C ATOM 518 SG CYS A 39 7.406 6.071 -7.227 1.00 0.00 S ATOM 0 H CYS A 39 5.189 9.441 -8.587 1.00 0.00 H new ATOM 0 HA CYS A 39 4.919 6.789 -8.592 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.020 8.189 -8.301 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.662 8.268 -6.587 1.00 0.00 H new ATOM 0 HG CYS A 39 8.690 6.271 -7.236 1.00 0.00 H new ATOM 523 N LEU A 40 4.339 5.681 -6.359 1.00 0.00 N ATOM 524 CA LEU A 40 3.676 5.062 -5.216 1.00 0.00 C ATOM 525 C LEU A 40 4.160 5.676 -3.907 1.00 0.00 C ATOM 526 O LEU A 40 3.366 5.956 -3.009 1.00 0.00 O ATOM 527 CB LEU A 40 3.931 3.554 -5.210 1.00 0.00 C ATOM 528 CG LEU A 40 4.088 2.894 -6.580 1.00 0.00 C ATOM 529 CD1 LEU A 40 5.556 2.818 -6.971 1.00 0.00 C ATOM 530 CD2 LEU A 40 3.462 1.507 -6.579 1.00 0.00 C ATOM 0 H LEU A 40 4.810 5.023 -6.980 1.00 0.00 H new ATOM 0 HA LEU A 40 2.605 5.244 -5.306 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.834 3.361 -4.630 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.107 3.069 -4.688 1.00 0.00 H new ATOM 0 HG LEU A 40 3.568 3.505 -7.318 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.648 2.345 -7.949 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.974 3.824 -7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.100 2.230 -6.231 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.583 1.052 -7.562 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.953 0.887 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.400 1.587 -6.345 1.00 0.00 H new ATOM 542 N CYS A 41 5.469 5.886 -3.805 1.00 0.00 N ATOM 543 CA CYS A 41 6.060 6.469 -2.607 1.00 0.00 C ATOM 544 C CYS A 41 5.514 7.872 -2.359 1.00 0.00 C ATOM 545 O CYS A 41 5.754 8.467 -1.308 1.00 0.00 O ATOM 546 CB CYS A 41 7.583 6.518 -2.737 1.00 0.00 C ATOM 547 SG CYS A 41 8.186 7.717 -3.968 1.00 0.00 S ATOM 0 H CYS A 41 6.141 5.661 -4.539 1.00 0.00 H new ATOM 0 HA CYS A 41 5.795 5.840 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.012 6.764 -1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.946 5.526 -3.004 1.00 0.00 H new ATOM 0 HG CYS A 41 7.991 7.246 -5.164 1.00 0.00 H new ATOM 552 N HIS A 42 4.777 8.395 -3.334 1.00 0.00 N ATOM 553 CA HIS A 42 4.195 9.728 -3.221 1.00 0.00 C ATOM 554 C HIS A 42 5.286 10.792 -3.148 1.00 0.00 C ATOM 555 O HIS A 42 5.321 11.594 -2.215 1.00 0.00 O ATOM 556 CB HIS A 42 3.299 9.814 -1.985 1.00 0.00 C ATOM 557 CG HIS A 42 1.890 9.372 -2.236 1.00 0.00 C ATOM 558 ND1 HIS A 42 0.922 10.205 -2.756 1.00 0.00 N ATOM 559 CD2 HIS A 42 1.288 8.177 -2.035 1.00 0.00 C ATOM 560 CE1 HIS A 42 -0.215 9.541 -2.864 1.00 0.00 C ATOM 561 NE2 HIS A 42 -0.020 8.307 -2.433 1.00 0.00 N ATOM 0 H HIS A 42 4.569 7.917 -4.210 1.00 0.00 H new ATOM 0 HA HIS A 42 3.592 9.911 -4.110 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.728 9.201 -1.192 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.290 10.842 -1.624 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.750 7.286 -1.636 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.146 9.939 -3.241 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.726 7.571 -2.401 1.00 0.00 H new ATOM 570 N GLN A 43 6.174 10.792 -4.137 1.00 0.00 N ATOM 571 CA GLN A 43 7.266 11.757 -4.182 1.00 0.00 C ATOM 572 C GLN A 43 7.200 12.594 -5.456 1.00 0.00 C ATOM 573 O GLN A 43 6.486 12.253 -6.399 1.00 0.00 O ATOM 574 CB GLN A 43 8.614 11.038 -4.100 1.00 0.00 C ATOM 575 CG GLN A 43 9.025 10.677 -2.682 1.00 0.00 C ATOM 576 CD GLN A 43 9.524 11.873 -1.896 1.00 0.00 C ATOM 577 OE1 GLN A 43 10.380 12.625 -2.365 1.00 0.00 O ATOM 578 NE2 GLN A 43 8.991 12.057 -0.694 1.00 0.00 N ATOM 0 H GLN A 43 6.159 10.135 -4.917 1.00 0.00 H new ATOM 0 HA GLN A 43 7.165 12.423 -3.325 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.568 10.128 -4.699 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.382 11.672 -4.542 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.175 10.235 -2.163 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.807 9.918 -2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 43 8.285 11.409 -0.345 1.00 0.00 H new ATOM 0 HE22 GLN A 43 9.288 12.846 -0.120 1.00 0.00 H new ATOM 587 N VAL A 44 7.950 13.692 -5.476 1.00 0.00 N ATOM 588 CA VAL A 44 7.977 14.577 -6.633 1.00 0.00 C ATOM 589 C VAL A 44 8.479 13.846 -7.873 1.00 0.00 C ATOM 590 O VAL A 44 9.493 13.149 -7.828 1.00 0.00 O ATOM 591 CB VAL A 44 8.871 15.806 -6.379 1.00 0.00 C ATOM 592 CG1 VAL A 44 8.240 16.719 -5.338 1.00 0.00 C ATOM 593 CG2 VAL A 44 10.263 15.372 -5.946 1.00 0.00 C ATOM 0 H VAL A 44 8.546 13.989 -4.704 1.00 0.00 H new ATOM 0 HA VAL A 44 6.953 14.910 -6.800 1.00 0.00 H new ATOM 0 HB VAL A 44 8.963 16.365 -7.310 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.885 17.582 -5.171 1.00 0.00 H new ATOM 0 HG12 VAL A 44 7.267 17.057 -5.693 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.116 16.173 -4.403 1.00 0.00 H new ATOM 0 HG21 VAL A 44 10.881 16.253 -5.771 1.00 0.00 H new ATOM 0 HG22 VAL A 44 10.193 14.789 -5.027 1.00 0.00 H new ATOM 0 HG23 VAL A 44 10.714 14.762 -6.729 1.00 0.00 H new ATOM 603 N SER A 45 7.763 14.010 -8.981 1.00 0.00 N ATOM 604 CA SER A 45 8.134 13.363 -10.234 1.00 0.00 C ATOM 605 C SER A 45 9.328 14.063 -10.875 1.00 0.00 C ATOM 606 O SER A 45 9.172 15.066 -11.573 1.00 0.00 O ATOM 607 CB SER A 45 6.949 13.361 -11.202 1.00 0.00 C ATOM 608 OG SER A 45 6.500 14.680 -11.461 1.00 0.00 O ATOM 0 H SER A 45 6.923 14.585 -9.036 1.00 0.00 H new ATOM 0 HA SER A 45 8.415 12.333 -10.013 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.240 12.882 -12.137 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.134 12.772 -10.782 1.00 0.00 H new ATOM 0 HG SER A 45 7.273 15.270 -11.588 1.00 0.00 H new ATOM 614 N TYR A 46 10.519 13.529 -10.633 1.00 0.00 N ATOM 615 CA TYR A 46 11.741 14.103 -11.184 1.00 0.00 C ATOM 616 C TYR A 46 12.028 13.542 -12.574 1.00 0.00 C ATOM 617 O TYR A 46 11.233 12.783 -13.126 1.00 0.00 O ATOM 618 CB TYR A 46 12.924 13.825 -10.255 1.00 0.00 C ATOM 619 CG TYR A 46 12.773 12.556 -9.446 1.00 0.00 C ATOM 620 CD1 TYR A 46 12.083 12.556 -8.240 1.00 0.00 C ATOM 621 CD2 TYR A 46 13.321 11.358 -9.887 1.00 0.00 C ATOM 622 CE1 TYR A 46 11.943 11.400 -7.497 1.00 0.00 C ATOM 623 CE2 TYR A 46 13.185 10.197 -9.151 1.00 0.00 C ATOM 624 CZ TYR A 46 12.496 10.223 -7.957 1.00 0.00 C ATOM 625 OH TYR A 46 12.358 9.069 -7.220 1.00 0.00 O ATOM 0 H TYR A 46 10.665 12.699 -10.059 1.00 0.00 H new ATOM 0 HA TYR A 46 11.600 15.180 -11.269 1.00 0.00 H new ATOM 0 HB2 TYR A 46 13.835 13.761 -10.850 1.00 0.00 H new ATOM 0 HB3 TYR A 46 13.047 14.668 -9.574 1.00 0.00 H new ATOM 0 HD1 TYR A 46 11.649 13.476 -7.877 1.00 0.00 H new ATOM 0 HD2 TYR A 46 13.863 11.334 -10.821 1.00 0.00 H new ATOM 0 HE1 TYR A 46 11.404 11.418 -6.561 1.00 0.00 H new ATOM 0 HE2 TYR A 46 13.616 9.274 -9.509 1.00 0.00 H new ATOM 0 HH TYR A 46 11.483 9.065 -6.779 1.00 0.00 H new ATOM 635 N GLY A 47 13.172 13.923 -13.134 1.00 0.00 N ATOM 636 CA GLY A 47 13.546 13.450 -14.454 1.00 0.00 C ATOM 637 C GLY A 47 13.236 11.979 -14.651 1.00 0.00 C ATOM 638 O GLY A 47 12.141 11.622 -15.083 1.00 0.00 O ATOM 0 H GLY A 47 13.847 14.551 -12.697 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.019 14.034 -15.209 1.00 0.00 H new ATOM 0 HA3 GLY A 47 14.612 13.618 -14.608 1.00 0.00 H new ATOM 642 N GLU A 48 14.205 11.125 -14.337 1.00 0.00 N ATOM 643 CA GLU A 48 14.030 9.685 -14.485 1.00 0.00 C ATOM 644 C GLU A 48 12.569 9.291 -14.288 1.00 0.00 C ATOM 645 O GLU A 48 11.974 9.574 -13.249 1.00 0.00 O ATOM 646 CB GLU A 48 14.911 8.936 -13.483 1.00 0.00 C ATOM 647 CG GLU A 48 14.301 8.831 -12.095 1.00 0.00 C ATOM 648 CD GLU A 48 15.349 8.748 -11.002 1.00 0.00 C ATOM 649 OE1 GLU A 48 16.237 9.624 -10.963 1.00 0.00 O ATOM 650 OE2 GLU A 48 15.279 7.806 -10.185 1.00 0.00 O ATOM 0 H GLU A 48 15.118 11.405 -13.979 1.00 0.00 H new ATOM 0 HA GLU A 48 14.329 9.411 -15.497 1.00 0.00 H new ATOM 0 HB2 GLU A 48 15.105 7.933 -13.862 1.00 0.00 H new ATOM 0 HB3 GLU A 48 15.874 9.441 -13.410 1.00 0.00 H new ATOM 0 HG2 GLU A 48 13.663 9.696 -11.916 1.00 0.00 H new ATOM 0 HG3 GLU A 48 13.662 7.949 -12.049 1.00 0.00 H new ATOM 657 N MET A 49 11.998 8.637 -15.294 1.00 0.00 N ATOM 658 CA MET A 49 10.607 8.204 -15.232 1.00 0.00 C ATOM 659 C MET A 49 10.300 7.199 -16.338 1.00 0.00 C ATOM 660 O MET A 49 10.906 7.237 -17.409 1.00 0.00 O ATOM 661 CB MET A 49 9.670 9.408 -15.347 1.00 0.00 C ATOM 662 CG MET A 49 9.558 10.215 -14.064 1.00 0.00 C ATOM 663 SD MET A 49 7.942 10.992 -13.870 1.00 0.00 S ATOM 664 CE MET A 49 7.207 9.938 -12.623 1.00 0.00 C ATOM 0 H MET A 49 12.477 8.395 -16.162 1.00 0.00 H new ATOM 0 HA MET A 49 10.447 7.718 -14.269 1.00 0.00 H new ATOM 0 HB2 MET A 49 10.024 10.059 -16.146 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.678 9.060 -15.636 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.748 9.563 -13.212 1.00 0.00 H new ATOM 0 HG3 MET A 49 10.330 10.984 -14.055 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.329 10.429 -12.203 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.912 8.991 -13.075 1.00 0.00 H new ATOM 0 HE3 MET A 49 7.932 9.752 -11.831 1.00 0.00 H new ATOM 674 N ILE A 50 9.357 6.302 -16.071 1.00 0.00 N ATOM 675 CA ILE A 50 8.971 5.288 -17.044 1.00 0.00 C ATOM 676 C ILE A 50 7.467 5.312 -17.296 1.00 0.00 C ATOM 677 O ILE A 50 7.013 5.129 -18.425 1.00 0.00 O ATOM 678 CB ILE A 50 9.379 3.877 -16.581 1.00 0.00 C ATOM 679 CG1 ILE A 50 8.619 3.494 -15.309 1.00 0.00 C ATOM 680 CG2 ILE A 50 10.881 3.811 -16.346 1.00 0.00 C ATOM 681 CD1 ILE A 50 8.990 4.335 -14.107 1.00 0.00 C ATOM 0 H ILE A 50 8.846 6.257 -15.189 1.00 0.00 H new ATOM 0 HA ILE A 50 9.497 5.524 -17.969 1.00 0.00 H new ATOM 0 HB ILE A 50 9.121 3.165 -17.365 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.549 3.589 -15.492 1.00 0.00 H new ATOM 0 HG13 ILE A 50 8.812 2.445 -15.082 1.00 0.00 H new ATOM 0 HG21 ILE A 50 11.154 2.808 -16.019 1.00 0.00 H new ATOM 0 HG22 ILE A 50 11.405 4.046 -17.272 1.00 0.00 H new ATOM 0 HG23 ILE A 50 11.161 4.532 -15.578 1.00 0.00 H new ATOM 0 HD11 ILE A 50 8.413 4.008 -13.242 1.00 0.00 H new ATOM 0 HD12 ILE A 50 10.054 4.221 -13.898 1.00 0.00 H new ATOM 0 HD13 ILE A 50 8.771 5.382 -14.314 1.00 0.00 H new ATOM 693 N GLY A 51 6.698 5.542 -16.236 1.00 0.00 N ATOM 694 CA GLY A 51 5.254 5.588 -16.363 1.00 0.00 C ATOM 695 C GLY A 51 4.676 4.290 -16.893 1.00 0.00 C ATOM 696 O GLY A 51 5.320 3.590 -17.675 1.00 0.00 O ATOM 0 H GLY A 51 7.050 5.697 -15.291 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.814 5.808 -15.390 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.977 6.404 -17.030 1.00 0.00 H new ATOM 700 N CYS A 52 3.460 3.967 -16.467 1.00 0.00 N ATOM 701 CA CYS A 52 2.796 2.745 -16.902 1.00 0.00 C ATOM 702 C CYS A 52 2.185 2.921 -18.289 1.00 0.00 C ATOM 703 O CYS A 52 1.407 3.847 -18.522 1.00 0.00 O ATOM 704 CB CYS A 52 1.710 2.345 -15.901 1.00 0.00 C ATOM 705 SG CYS A 52 0.989 0.700 -16.203 1.00 0.00 S ATOM 0 H CYS A 52 2.914 4.536 -15.820 1.00 0.00 H new ATOM 0 HA CYS A 52 3.544 1.954 -16.952 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.132 2.366 -14.896 1.00 0.00 H new ATOM 0 HB3 CYS A 52 0.914 3.089 -15.928 1.00 0.00 H new ATOM 0 HG CYS A 52 -0.032 0.523 -15.418 1.00 0.00 H new ATOM 710 N ASP A 53 2.542 2.028 -19.205 1.00 0.00 N ATOM 711 CA ASP A 53 2.028 2.084 -20.568 1.00 0.00 C ATOM 712 C ASP A 53 0.504 2.005 -20.578 1.00 0.00 C ATOM 713 O ASP A 53 -0.141 2.408 -21.545 1.00 0.00 O ATOM 714 CB ASP A 53 2.615 0.946 -21.404 1.00 0.00 C ATOM 715 CG ASP A 53 3.904 1.342 -22.097 1.00 0.00 C ATOM 716 OD1 ASP A 53 4.911 1.564 -21.394 1.00 0.00 O ATOM 717 OD2 ASP A 53 3.905 1.433 -23.343 1.00 0.00 O ATOM 0 H ASP A 53 3.185 1.257 -19.028 1.00 0.00 H new ATOM 0 HA ASP A 53 2.327 3.037 -21.004 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.801 0.085 -20.761 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.885 0.634 -22.151 1.00 0.00 H new ATOM 722 N ASN A 54 -0.063 1.482 -19.496 1.00 0.00 N ATOM 723 CA ASN A 54 -1.511 1.349 -19.381 1.00 0.00 C ATOM 724 C ASN A 54 -2.171 2.713 -19.204 1.00 0.00 C ATOM 725 O ASN A 54 -1.910 3.436 -18.242 1.00 0.00 O ATOM 726 CB ASN A 54 -1.868 0.440 -18.203 1.00 0.00 C ATOM 727 CG ASN A 54 -3.335 0.053 -18.196 1.00 0.00 C ATOM 728 OD1 ASN A 54 -3.953 -0.101 -19.249 1.00 0.00 O ATOM 729 ND2 ASN A 54 -3.898 -0.107 -17.004 1.00 0.00 N ATOM 0 H ASN A 54 0.457 1.144 -18.687 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.884 0.902 -20.303 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.257 -0.462 -18.245 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.624 0.947 -17.269 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.882 -0.368 -16.935 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.347 0.031 -16.157 1.00 0.00 H new ATOM 736 N PRO A 55 -3.047 3.074 -20.153 1.00 0.00 N ATOM 737 CA PRO A 55 -3.763 4.353 -20.124 1.00 0.00 C ATOM 738 C PRO A 55 -4.800 4.411 -19.007 1.00 0.00 C ATOM 739 O PRO A 55 -5.211 5.492 -18.585 1.00 0.00 O ATOM 740 CB PRO A 55 -4.447 4.408 -21.492 1.00 0.00 C ATOM 741 CG PRO A 55 -4.596 2.983 -21.898 1.00 0.00 C ATOM 742 CD PRO A 55 -3.406 2.263 -21.328 1.00 0.00 C ATOM 0 HA PRO A 55 -3.093 5.191 -19.934 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.415 4.906 -21.431 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.847 4.964 -22.212 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -5.526 2.563 -21.515 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -4.627 2.888 -22.983 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -3.652 1.238 -21.049 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -2.587 2.210 -22.045 1.00 0.00 H new ATOM 750 N ASP A 56 -5.217 3.243 -18.533 1.00 0.00 N ATOM 751 CA ASP A 56 -6.205 3.161 -17.463 1.00 0.00 C ATOM 752 C ASP A 56 -5.566 3.452 -16.109 1.00 0.00 C ATOM 753 O ASP A 56 -6.182 4.069 -15.239 1.00 0.00 O ATOM 754 CB ASP A 56 -6.857 1.777 -17.446 1.00 0.00 C ATOM 755 CG ASP A 56 -8.195 1.776 -16.734 1.00 0.00 C ATOM 756 OD1 ASP A 56 -8.379 2.602 -15.815 1.00 0.00 O ATOM 757 OD2 ASP A 56 -9.058 0.950 -17.095 1.00 0.00 O ATOM 0 H ASP A 56 -4.887 2.340 -18.872 1.00 0.00 H new ATOM 0 HA ASP A 56 -6.971 3.913 -17.652 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.994 1.430 -18.470 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -6.188 1.069 -16.957 1.00 0.00 H new ATOM 762 N CYS A 57 -4.327 3.004 -15.937 1.00 0.00 N ATOM 763 CA CYS A 57 -3.604 3.214 -14.689 1.00 0.00 C ATOM 764 C CYS A 57 -3.716 4.666 -14.233 1.00 0.00 C ATOM 765 O CYS A 57 -3.350 5.587 -14.963 1.00 0.00 O ATOM 766 CB CYS A 57 -2.131 2.834 -14.858 1.00 0.00 C ATOM 767 SG CYS A 57 -1.339 2.230 -13.333 1.00 0.00 S ATOM 0 H CYS A 57 -3.803 2.493 -16.647 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.052 2.576 -13.927 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.051 2.064 -15.625 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.582 3.703 -15.220 1.00 0.00 H new ATOM 0 HG CYS A 57 -1.319 0.930 -13.340 1.00 0.00 H new ATOM 772 N SER A 58 -4.225 4.862 -13.021 1.00 0.00 N ATOM 773 CA SER A 58 -4.390 6.202 -12.468 1.00 0.00 C ATOM 774 C SER A 58 -3.037 6.882 -12.282 1.00 0.00 C ATOM 775 O SER A 58 -2.840 8.022 -12.705 1.00 0.00 O ATOM 776 CB SER A 58 -5.129 6.137 -11.130 1.00 0.00 C ATOM 777 OG SER A 58 -6.455 5.667 -11.303 1.00 0.00 O ATOM 0 H SER A 58 -4.530 4.110 -12.403 1.00 0.00 H new ATOM 0 HA SER A 58 -4.979 6.789 -13.172 1.00 0.00 H new ATOM 0 HB2 SER A 58 -4.593 5.479 -10.446 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.147 7.126 -10.672 1.00 0.00 H new ATOM 0 HG SER A 58 -6.906 5.633 -10.434 1.00 0.00 H new ATOM 783 N ILE A 59 -2.109 6.176 -11.646 1.00 0.00 N ATOM 784 CA ILE A 59 -0.775 6.710 -11.404 1.00 0.00 C ATOM 785 C ILE A 59 0.013 6.831 -12.704 1.00 0.00 C ATOM 786 O ILE A 59 0.414 7.925 -13.099 1.00 0.00 O ATOM 787 CB ILE A 59 0.015 5.829 -10.418 1.00 0.00 C ATOM 788 CG1 ILE A 59 -0.770 5.651 -9.117 1.00 0.00 C ATOM 789 CG2 ILE A 59 1.381 6.438 -10.140 1.00 0.00 C ATOM 790 CD1 ILE A 59 -0.292 4.488 -8.276 1.00 0.00 C ATOM 0 H ILE A 59 -2.257 5.232 -11.289 1.00 0.00 H new ATOM 0 HA ILE A 59 -0.907 7.700 -10.968 1.00 0.00 H new ATOM 0 HB ILE A 59 0.162 4.847 -10.869 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.697 6.567 -8.530 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.824 5.508 -9.355 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.927 5.804 -9.442 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.941 6.517 -11.072 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.256 7.430 -9.707 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.894 4.423 -7.370 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.390 3.563 -8.844 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.753 4.639 -8.007 1.00 0.00 H new ATOM 802 N GLU A 60 0.230 5.698 -13.365 1.00 0.00 N ATOM 803 CA GLU A 60 0.969 5.678 -14.622 1.00 0.00 C ATOM 804 C GLU A 60 2.186 6.596 -14.553 1.00 0.00 C ATOM 805 O GLU A 60 2.496 7.306 -15.510 1.00 0.00 O ATOM 806 CB GLU A 60 0.062 6.100 -15.780 1.00 0.00 C ATOM 807 CG GLU A 60 -0.463 7.520 -15.654 1.00 0.00 C ATOM 808 CD GLU A 60 -1.330 7.928 -16.829 1.00 0.00 C ATOM 809 OE1 GLU A 60 -1.101 7.412 -17.943 1.00 0.00 O ATOM 810 OE2 GLU A 60 -2.239 8.763 -16.634 1.00 0.00 O ATOM 0 H GLU A 60 -0.095 4.783 -13.051 1.00 0.00 H new ATOM 0 HA GLU A 60 1.314 4.659 -14.794 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.614 6.007 -16.715 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.782 5.413 -15.838 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -1.040 7.610 -14.733 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.378 8.208 -15.572 1.00 0.00 H new ATOM 817 N TRP A 61 2.870 6.577 -13.415 1.00 0.00 N ATOM 818 CA TRP A 61 4.052 7.408 -13.220 1.00 0.00 C ATOM 819 C TRP A 61 4.814 6.987 -11.968 1.00 0.00 C ATOM 820 O TRP A 61 4.333 7.162 -10.848 1.00 0.00 O ATOM 821 CB TRP A 61 3.654 8.881 -13.117 1.00 0.00 C ATOM 822 CG TRP A 61 3.355 9.510 -14.445 1.00 0.00 C ATOM 823 CD1 TRP A 61 2.136 9.922 -14.901 1.00 0.00 C ATOM 824 CD2 TRP A 61 4.294 9.796 -15.488 1.00 0.00 C ATOM 825 NE1 TRP A 61 2.260 10.447 -16.165 1.00 0.00 N ATOM 826 CE2 TRP A 61 3.573 10.382 -16.547 1.00 0.00 C ATOM 827 CE3 TRP A 61 5.672 9.615 -15.629 1.00 0.00 C ATOM 828 CZ2 TRP A 61 4.187 10.786 -17.730 1.00 0.00 C ATOM 829 CZ3 TRP A 61 6.279 10.017 -16.804 1.00 0.00 C ATOM 830 CH2 TRP A 61 5.537 10.597 -17.841 1.00 0.00 C ATOM 0 H TRP A 61 2.626 5.995 -12.613 1.00 0.00 H new ATOM 0 HA TRP A 61 4.705 7.274 -14.082 1.00 0.00 H new ATOM 0 HB2 TRP A 61 2.777 8.969 -12.476 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.459 9.435 -12.634 1.00 0.00 H new ATOM 0 HD1 TRP A 61 1.210 9.846 -14.350 1.00 0.00 H new ATOM 0 HE1 TRP A 61 1.497 10.824 -16.727 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.252 9.169 -14.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.617 11.233 -18.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 7.344 9.882 -16.925 1.00 0.00 H new ATOM 0 HH2 TRP A 61 6.041 10.901 -18.746 1.00 0.00 H new ATOM 841 N PHE A 62 6.004 6.430 -12.165 1.00 0.00 N ATOM 842 CA PHE A 62 6.832 5.982 -11.051 1.00 0.00 C ATOM 843 C PHE A 62 8.297 6.341 -11.283 1.00 0.00 C ATOM 844 O PHE A 62 8.637 7.009 -12.260 1.00 0.00 O ATOM 845 CB PHE A 62 6.690 4.471 -10.857 1.00 0.00 C ATOM 846 CG PHE A 62 5.269 3.989 -10.924 1.00 0.00 C ATOM 847 CD1 PHE A 62 4.457 4.028 -9.802 1.00 0.00 C ATOM 848 CD2 PHE A 62 4.745 3.497 -12.108 1.00 0.00 C ATOM 849 CE1 PHE A 62 3.149 3.585 -9.861 1.00 0.00 C ATOM 850 CE2 PHE A 62 3.438 3.053 -12.174 1.00 0.00 C ATOM 851 CZ PHE A 62 2.639 3.098 -11.048 1.00 0.00 C ATOM 0 H PHE A 62 6.417 6.278 -13.085 1.00 0.00 H new ATOM 0 HA PHE A 62 6.490 6.491 -10.150 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.276 3.958 -11.620 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.114 4.195 -9.891 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.850 4.409 -8.871 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.366 3.460 -12.991 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.526 3.620 -8.979 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.042 2.672 -13.104 1.00 0.00 H new ATOM 0 HZ PHE A 62 1.617 2.753 -11.096 1.00 0.00 H new ATOM 861 N HIS A 63 9.161 5.892 -10.378 1.00 0.00 N ATOM 862 CA HIS A 63 10.590 6.165 -10.484 1.00 0.00 C ATOM 863 C HIS A 63 11.358 4.902 -10.861 1.00 0.00 C ATOM 864 O HIS A 63 10.763 3.856 -11.125 1.00 0.00 O ATOM 865 CB HIS A 63 11.122 6.724 -9.164 1.00 0.00 C ATOM 866 CG HIS A 63 10.491 8.023 -8.766 1.00 0.00 C ATOM 867 ND1 HIS A 63 9.957 8.247 -7.515 1.00 0.00 N ATOM 868 CD2 HIS A 63 10.312 9.170 -9.461 1.00 0.00 C ATOM 869 CE1 HIS A 63 9.474 9.476 -7.459 1.00 0.00 C ATOM 870 NE2 HIS A 63 9.678 10.057 -8.627 1.00 0.00 N ATOM 0 H HIS A 63 8.897 5.338 -9.563 1.00 0.00 H new ATOM 0 HA HIS A 63 10.736 6.906 -11.270 1.00 0.00 H new ATOM 0 HB2 HIS A 63 10.954 5.991 -8.375 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.200 6.863 -9.246 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.612 9.354 -10.482 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.994 9.928 -6.604 1.00 0.00 H new ATOM 0 HE2 HIS A 63 9.408 11.010 -8.870 1.00 0.00 H new ATOM 878 N PHE A 64 12.682 5.005 -10.886 1.00 0.00 N ATOM 879 CA PHE A 64 13.532 3.872 -11.233 1.00 0.00 C ATOM 880 C PHE A 64 13.977 3.123 -9.980 1.00 0.00 C ATOM 881 O PHE A 64 13.876 1.899 -9.908 1.00 0.00 O ATOM 882 CB PHE A 64 14.755 4.347 -12.019 1.00 0.00 C ATOM 883 CG PHE A 64 14.449 4.705 -13.446 1.00 0.00 C ATOM 884 CD1 PHE A 64 13.193 5.168 -13.803 1.00 0.00 C ATOM 885 CD2 PHE A 64 15.417 4.577 -14.429 1.00 0.00 C ATOM 886 CE1 PHE A 64 12.909 5.499 -15.115 1.00 0.00 C ATOM 887 CE2 PHE A 64 15.138 4.907 -15.742 1.00 0.00 C ATOM 888 CZ PHE A 64 13.882 5.367 -16.085 1.00 0.00 C ATOM 0 H PHE A 64 13.190 5.862 -10.670 1.00 0.00 H new ATOM 0 HA PHE A 64 12.952 3.191 -11.855 1.00 0.00 H new ATOM 0 HB2 PHE A 64 15.184 5.216 -11.519 1.00 0.00 H new ATOM 0 HB3 PHE A 64 15.513 3.564 -12.004 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.427 5.271 -13.048 1.00 0.00 H new ATOM 0 HD2 PHE A 64 16.400 4.215 -14.167 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.927 5.861 -15.381 1.00 0.00 H new ATOM 0 HE2 PHE A 64 15.902 4.805 -16.499 1.00 0.00 H new ATOM 0 HZ PHE A 64 13.661 5.623 -17.111 1.00 0.00 H new ATOM 898 N ALA A 65 14.472 3.868 -8.997 1.00 0.00 N ATOM 899 CA ALA A 65 14.932 3.276 -7.747 1.00 0.00 C ATOM 900 C ALA A 65 13.770 3.055 -6.784 1.00 0.00 C ATOM 901 O ALA A 65 13.951 3.058 -5.566 1.00 0.00 O ATOM 902 CB ALA A 65 15.993 4.156 -7.105 1.00 0.00 C ATOM 0 H ALA A 65 14.565 4.883 -9.042 1.00 0.00 H new ATOM 0 HA ALA A 65 15.371 2.304 -7.974 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.327 3.701 -6.172 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.840 4.258 -7.783 1.00 0.00 H new ATOM 0 HB3 ALA A 65 15.573 5.140 -6.899 1.00 0.00 H new ATOM 908 N CYS A 66 12.577 2.865 -7.337 1.00 0.00 N ATOM 909 CA CYS A 66 11.385 2.644 -6.527 1.00 0.00 C ATOM 910 C CYS A 66 10.657 1.376 -6.964 1.00 0.00 C ATOM 911 O CYS A 66 9.965 0.739 -6.170 1.00 0.00 O ATOM 912 CB CYS A 66 10.444 3.846 -6.629 1.00 0.00 C ATOM 913 SG CYS A 66 10.864 5.218 -5.506 1.00 0.00 S ATOM 0 H CYS A 66 12.410 2.860 -8.343 1.00 0.00 H new ATOM 0 HA CYS A 66 11.698 2.523 -5.490 1.00 0.00 H new ATOM 0 HB2 CYS A 66 10.453 4.215 -7.655 1.00 0.00 H new ATOM 0 HB3 CYS A 66 9.427 3.516 -6.418 1.00 0.00 H new ATOM 0 HG CYS A 66 10.597 6.351 -6.086 1.00 0.00 H new ATOM 918 N VAL A 67 10.820 1.015 -8.233 1.00 0.00 N ATOM 919 CA VAL A 67 10.180 -0.177 -8.777 1.00 0.00 C ATOM 920 C VAL A 67 11.216 -1.218 -9.188 1.00 0.00 C ATOM 921 O VAL A 67 10.971 -2.420 -9.104 1.00 0.00 O ATOM 922 CB VAL A 67 9.300 0.163 -9.994 1.00 0.00 C ATOM 923 CG1 VAL A 67 8.145 1.064 -9.583 1.00 0.00 C ATOM 924 CG2 VAL A 67 10.133 0.816 -11.087 1.00 0.00 C ATOM 0 H VAL A 67 11.390 1.531 -8.903 1.00 0.00 H new ATOM 0 HA VAL A 67 9.551 -0.586 -7.987 1.00 0.00 H new ATOM 0 HB VAL A 67 8.884 -0.763 -10.390 1.00 0.00 H new ATOM 0 HG11 VAL A 67 7.534 1.294 -10.456 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.535 0.556 -8.837 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.538 1.989 -9.161 1.00 0.00 H new ATOM 0 HG21 VAL A 67 9.496 1.050 -11.940 1.00 0.00 H new ATOM 0 HG22 VAL A 67 10.579 1.734 -10.705 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.922 0.132 -11.400 1.00 0.00 H new ATOM 934 N GLY A 68 12.378 -0.745 -9.632 1.00 0.00 N ATOM 935 CA GLY A 68 13.434 -1.648 -10.049 1.00 0.00 C ATOM 936 C GLY A 68 13.821 -1.456 -11.502 1.00 0.00 C ATOM 937 O GLY A 68 13.786 -2.401 -12.292 1.00 0.00 O ATOM 0 H GLY A 68 12.606 0.246 -9.710 1.00 0.00 H new ATOM 0 HA2 GLY A 68 14.310 -1.493 -9.419 1.00 0.00 H new ATOM 0 HA3 GLY A 68 13.109 -2.677 -9.896 1.00 0.00 H new ATOM 941 N LEU A 69 14.189 -0.230 -11.857 1.00 0.00 N ATOM 942 CA LEU A 69 14.583 0.084 -13.226 1.00 0.00 C ATOM 943 C LEU A 69 15.975 0.706 -13.264 1.00 0.00 C ATOM 944 O LEU A 69 16.304 1.568 -12.448 1.00 0.00 O ATOM 945 CB LEU A 69 13.569 1.036 -13.863 1.00 0.00 C ATOM 946 CG LEU A 69 12.159 0.480 -14.062 1.00 0.00 C ATOM 947 CD1 LEU A 69 11.130 1.598 -13.997 1.00 0.00 C ATOM 948 CD2 LEU A 69 12.060 -0.262 -15.388 1.00 0.00 C ATOM 0 H LEU A 69 14.223 0.563 -11.216 1.00 0.00 H new ATOM 0 HA LEU A 69 14.606 -0.846 -13.794 1.00 0.00 H new ATOM 0 HB2 LEU A 69 13.501 1.930 -13.243 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.955 1.349 -14.833 1.00 0.00 H new ATOM 0 HG LEU A 69 11.951 -0.225 -13.257 1.00 0.00 H new ATOM 0 HD11 LEU A 69 10.132 1.183 -14.141 1.00 0.00 H new ATOM 0 HD12 LEU A 69 11.183 2.086 -13.024 1.00 0.00 H new ATOM 0 HD13 LEU A 69 11.336 2.328 -14.780 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.049 -0.651 -15.513 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.289 0.422 -16.205 1.00 0.00 H new ATOM 0 HD23 LEU A 69 12.770 -1.089 -15.396 1.00 0.00 H new ATOM 960 N THR A 70 16.789 0.265 -14.218 1.00 0.00 N ATOM 961 CA THR A 70 18.145 0.779 -14.363 1.00 0.00 C ATOM 962 C THR A 70 18.254 1.713 -15.563 1.00 0.00 C ATOM 963 O THR A 70 18.890 2.765 -15.489 1.00 0.00 O ATOM 964 CB THR A 70 19.165 -0.364 -14.523 1.00 0.00 C ATOM 965 OG1 THR A 70 18.984 -1.331 -13.482 1.00 0.00 O ATOM 966 CG2 THR A 70 20.588 0.171 -14.483 1.00 0.00 C ATOM 0 H THR A 70 16.532 -0.447 -14.902 1.00 0.00 H new ATOM 0 HA THR A 70 18.371 1.334 -13.452 1.00 0.00 H new ATOM 0 HB THR A 70 18.999 -0.837 -15.491 1.00 0.00 H new ATOM 0 HG1 THR A 70 19.635 -2.055 -13.592 1.00 0.00 H new ATOM 0 HG21 THR A 70 21.290 -0.655 -14.598 1.00 0.00 H new ATOM 0 HG22 THR A 70 20.731 0.885 -15.294 1.00 0.00 H new ATOM 0 HG23 THR A 70 20.764 0.667 -13.528 1.00 0.00 H new ATOM 974 N THR A 71 17.628 1.323 -16.669 1.00 0.00 N ATOM 975 CA THR A 71 17.655 2.125 -17.886 1.00 0.00 C ATOM 976 C THR A 71 16.276 2.192 -18.531 1.00 0.00 C ATOM 977 O THR A 71 15.723 1.174 -18.946 1.00 0.00 O ATOM 978 CB THR A 71 18.661 1.562 -18.908 1.00 0.00 C ATOM 979 OG1 THR A 71 18.362 0.189 -19.184 1.00 0.00 O ATOM 980 CG2 THR A 71 20.085 1.681 -18.388 1.00 0.00 C ATOM 0 H THR A 71 17.096 0.456 -16.747 1.00 0.00 H new ATOM 0 HA THR A 71 17.966 3.129 -17.596 1.00 0.00 H new ATOM 0 HB THR A 71 18.577 2.144 -19.826 1.00 0.00 H new ATOM 0 HG1 THR A 71 17.391 0.058 -19.179 1.00 0.00 H new ATOM 0 HG21 THR A 71 20.777 1.277 -19.127 1.00 0.00 H new ATOM 0 HG22 THR A 71 20.320 2.730 -18.206 1.00 0.00 H new ATOM 0 HG23 THR A 71 20.180 1.122 -17.457 1.00 0.00 H new ATOM 988 N LYS A 72 15.724 3.398 -18.613 1.00 0.00 N ATOM 989 CA LYS A 72 14.409 3.599 -19.210 1.00 0.00 C ATOM 990 C LYS A 72 14.155 2.586 -20.321 1.00 0.00 C ATOM 991 O LYS A 72 14.726 2.665 -21.409 1.00 0.00 O ATOM 992 CB LYS A 72 14.290 5.021 -19.764 1.00 0.00 C ATOM 993 CG LYS A 72 12.918 5.339 -20.334 1.00 0.00 C ATOM 994 CD LYS A 72 12.601 6.821 -20.229 1.00 0.00 C ATOM 995 CE LYS A 72 11.105 7.063 -20.103 1.00 0.00 C ATOM 996 NZ LYS A 72 10.804 8.439 -19.620 1.00 0.00 N ATOM 0 H LYS A 72 16.167 4.251 -18.273 1.00 0.00 H new ATOM 0 HA LYS A 72 13.659 3.454 -18.433 1.00 0.00 H new ATOM 0 HB2 LYS A 72 14.518 5.732 -18.970 1.00 0.00 H new ATOM 0 HB3 LYS A 72 15.039 5.162 -20.543 1.00 0.00 H new ATOM 0 HG2 LYS A 72 12.876 5.030 -21.378 1.00 0.00 H new ATOM 0 HG3 LYS A 72 12.160 4.765 -19.801 1.00 0.00 H new ATOM 0 HD2 LYS A 72 13.113 7.243 -19.364 1.00 0.00 H new ATOM 0 HD3 LYS A 72 12.982 7.339 -21.109 1.00 0.00 H new ATOM 0 HE2 LYS A 72 10.629 6.906 -21.071 1.00 0.00 H new ATOM 0 HE3 LYS A 72 10.676 6.335 -19.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.951 8.796 -20.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 10.643 8.419 -18.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 11.607 9.065 -19.832 1.00 0.00 H new ATOM 1010 N PRO A 73 13.277 1.611 -20.044 1.00 0.00 N ATOM 1011 CA PRO A 73 12.925 0.564 -21.008 1.00 0.00 C ATOM 1012 C PRO A 73 12.107 1.103 -22.176 1.00 0.00 C ATOM 1013 O PRO A 73 12.224 0.621 -23.303 1.00 0.00 O ATOM 1014 CB PRO A 73 12.093 -0.417 -20.180 1.00 0.00 C ATOM 1015 CG PRO A 73 11.526 0.406 -19.075 1.00 0.00 C ATOM 1016 CD PRO A 73 12.559 1.455 -18.768 1.00 0.00 C ATOM 0 HA PRO A 73 13.808 0.116 -21.463 1.00 0.00 H new ATOM 0 HB2 PRO A 73 11.305 -0.872 -20.780 1.00 0.00 H new ATOM 0 HB3 PRO A 73 12.708 -1.229 -19.793 1.00 0.00 H new ATOM 0 HG2 PRO A 73 10.582 0.863 -19.373 1.00 0.00 H new ATOM 0 HG3 PRO A 73 11.320 -0.207 -18.198 1.00 0.00 H new ATOM 0 HD2 PRO A 73 12.099 2.390 -18.449 1.00 0.00 H new ATOM 0 HD3 PRO A 73 13.227 1.139 -17.967 1.00 0.00 H new ATOM 1024 N ARG A 74 11.280 2.106 -21.900 1.00 0.00 N ATOM 1025 CA ARG A 74 10.441 2.710 -22.929 1.00 0.00 C ATOM 1026 C ARG A 74 9.965 1.660 -23.928 1.00 0.00 C ATOM 1027 O ARG A 74 9.755 1.957 -25.103 1.00 0.00 O ATOM 1028 CB ARG A 74 11.209 3.813 -23.659 1.00 0.00 C ATOM 1029 CG ARG A 74 10.318 4.741 -24.469 1.00 0.00 C ATOM 1030 CD ARG A 74 11.137 5.668 -25.354 1.00 0.00 C ATOM 1031 NE ARG A 74 12.025 6.526 -24.574 1.00 0.00 N ATOM 1032 CZ ARG A 74 11.641 7.671 -24.021 1.00 0.00 C ATOM 1033 NH1 ARG A 74 10.392 8.093 -24.161 1.00 0.00 N ATOM 1034 NH2 ARG A 74 12.507 8.397 -23.325 1.00 0.00 N ATOM 0 H ARG A 74 11.173 2.518 -20.973 1.00 0.00 H new ATOM 0 HA ARG A 74 9.568 3.145 -22.442 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.764 4.402 -22.929 1.00 0.00 H new ATOM 0 HB3 ARG A 74 11.942 3.355 -24.323 1.00 0.00 H new ATOM 0 HG2 ARG A 74 9.642 4.150 -25.087 1.00 0.00 H new ATOM 0 HG3 ARG A 74 9.699 5.333 -23.795 1.00 0.00 H new ATOM 0 HD2 ARG A 74 11.727 5.075 -26.052 1.00 0.00 H new ATOM 0 HD3 ARG A 74 10.466 6.287 -25.950 1.00 0.00 H new ATOM 0 HE ARG A 74 12.993 6.230 -24.447 1.00 0.00 H new ATOM 0 HH11 ARG A 74 9.723 7.538 -24.695 1.00 0.00 H new ATOM 0 HH12 ARG A 74 10.100 8.973 -23.735 1.00 0.00 H new ATOM 0 HH21 ARG A 74 13.469 8.076 -23.214 1.00 0.00 H new ATOM 0 HH22 ARG A 74 12.211 9.276 -22.901 1.00 0.00 H new ATOM 1048 N GLY A 75 9.796 0.430 -23.451 1.00 0.00 N ATOM 1049 CA GLY A 75 9.346 -0.645 -24.315 1.00 0.00 C ATOM 1050 C GLY A 75 8.145 -1.378 -23.751 1.00 0.00 C ATOM 1051 O GLY A 75 8.206 -2.581 -23.496 1.00 0.00 O ATOM 0 H GLY A 75 9.963 0.160 -22.482 1.00 0.00 H new ATOM 0 HA2 GLY A 75 9.093 -0.238 -25.294 1.00 0.00 H new ATOM 0 HA3 GLY A 75 10.162 -1.352 -24.465 1.00 0.00 H new ATOM 1055 N LYS A 76 7.050 -0.652 -23.554 1.00 0.00 N ATOM 1056 CA LYS A 76 5.829 -1.240 -23.016 1.00 0.00 C ATOM 1057 C LYS A 76 6.040 -1.715 -21.582 1.00 0.00 C ATOM 1058 O LYS A 76 5.770 -2.871 -21.256 1.00 0.00 O ATOM 1059 CB LYS A 76 5.373 -2.409 -23.891 1.00 0.00 C ATOM 1060 CG LYS A 76 4.382 -2.011 -24.971 1.00 0.00 C ATOM 1061 CD LYS A 76 2.964 -1.943 -24.428 1.00 0.00 C ATOM 1062 CE LYS A 76 2.411 -3.330 -24.138 1.00 0.00 C ATOM 1063 NZ LYS A 76 2.355 -4.173 -25.364 1.00 0.00 N ATOM 0 H LYS A 76 6.983 0.345 -23.759 1.00 0.00 H new ATOM 0 HA LYS A 76 5.055 -0.472 -23.015 1.00 0.00 H new ATOM 0 HB2 LYS A 76 6.246 -2.863 -24.360 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.920 -3.171 -23.257 1.00 0.00 H new ATOM 0 HG2 LYS A 76 4.662 -1.042 -25.384 1.00 0.00 H new ATOM 0 HG3 LYS A 76 4.425 -2.730 -25.789 1.00 0.00 H new ATOM 0 HD2 LYS A 76 2.951 -1.347 -23.516 1.00 0.00 H new ATOM 0 HD3 LYS A 76 2.321 -1.437 -25.148 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.033 -3.820 -23.389 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.411 -3.241 -23.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.684 -4.954 -25.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 2.042 -3.594 -26.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 3.300 -4.560 -25.563 1.00 0.00 H new ATOM 1077 N TRP A 77 6.521 -0.817 -20.731 1.00 0.00 N ATOM 1078 CA TRP A 77 6.766 -1.146 -19.331 1.00 0.00 C ATOM 1079 C TRP A 77 5.502 -0.959 -18.499 1.00 0.00 C ATOM 1080 O TRP A 77 4.936 0.133 -18.449 1.00 0.00 O ATOM 1081 CB TRP A 77 7.893 -0.276 -18.771 1.00 0.00 C ATOM 1082 CG TRP A 77 8.220 -0.576 -17.340 1.00 0.00 C ATOM 1083 CD1 TRP A 77 9.116 -1.498 -16.879 1.00 0.00 C ATOM 1084 CD2 TRP A 77 7.652 0.047 -16.183 1.00 0.00 C ATOM 1085 NE1 TRP A 77 9.139 -1.486 -15.505 1.00 0.00 N ATOM 1086 CE2 TRP A 77 8.251 -0.546 -15.054 1.00 0.00 C ATOM 1087 CE3 TRP A 77 6.698 1.050 -15.990 1.00 0.00 C ATOM 1088 CZ2 TRP A 77 7.924 -0.168 -13.754 1.00 0.00 C ATOM 1089 CZ3 TRP A 77 6.375 1.423 -14.700 1.00 0.00 C ATOM 1090 CH2 TRP A 77 6.987 0.816 -13.595 1.00 0.00 C ATOM 0 H TRP A 77 6.749 0.144 -20.985 1.00 0.00 H new ATOM 0 HA TRP A 77 7.063 -2.193 -19.276 1.00 0.00 H new ATOM 0 HB2 TRP A 77 8.787 -0.418 -19.378 1.00 0.00 H new ATOM 0 HB3 TRP A 77 7.611 0.773 -18.859 1.00 0.00 H new ATOM 0 HD1 TRP A 77 9.718 -2.142 -17.503 1.00 0.00 H new ATOM 0 HE1 TRP A 77 9.723 -2.081 -14.917 1.00 0.00 H new ATOM 0 HE3 TRP A 77 6.222 1.525 -16.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 8.394 -0.635 -12.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 5.638 2.196 -14.540 1.00 0.00 H new ATOM 0 HH2 TRP A 77 6.714 1.131 -12.599 1.00 0.00 H new ATOM 1101 N PHE A 78 5.065 -2.030 -17.845 1.00 0.00 N ATOM 1102 CA PHE A 78 3.867 -1.984 -17.015 1.00 0.00 C ATOM 1103 C PHE A 78 4.229 -2.044 -15.534 1.00 0.00 C ATOM 1104 O PHE A 78 5.118 -2.795 -15.130 1.00 0.00 O ATOM 1105 CB PHE A 78 2.930 -3.139 -17.370 1.00 0.00 C ATOM 1106 CG PHE A 78 2.053 -2.857 -18.556 1.00 0.00 C ATOM 1107 CD1 PHE A 78 2.595 -2.760 -19.828 1.00 0.00 C ATOM 1108 CD2 PHE A 78 0.687 -2.688 -18.400 1.00 0.00 C ATOM 1109 CE1 PHE A 78 1.791 -2.501 -20.922 1.00 0.00 C ATOM 1110 CE2 PHE A 78 -0.122 -2.429 -19.490 1.00 0.00 C ATOM 1111 CZ PHE A 78 0.431 -2.334 -20.753 1.00 0.00 C ATOM 0 H PHE A 78 5.523 -2.941 -17.874 1.00 0.00 H new ATOM 0 HA PHE A 78 3.357 -1.040 -17.208 1.00 0.00 H new ATOM 0 HB2 PHE A 78 3.525 -4.030 -17.572 1.00 0.00 H new ATOM 0 HB3 PHE A 78 2.301 -3.364 -16.509 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.658 -2.888 -19.966 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.249 -2.759 -17.415 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.226 -2.429 -21.908 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.186 -2.301 -19.355 1.00 0.00 H new ATOM 0 HZ PHE A 78 -0.199 -2.130 -21.606 1.00 0.00 H new ATOM 1121 N CYS A 79 3.535 -1.248 -14.728 1.00 0.00 N ATOM 1122 CA CYS A 79 3.782 -1.209 -13.292 1.00 0.00 C ATOM 1123 C CYS A 79 3.617 -2.594 -12.673 1.00 0.00 C ATOM 1124 O CYS A 79 2.919 -3.459 -13.204 1.00 0.00 O ATOM 1125 CB CYS A 79 2.830 -0.219 -12.616 1.00 0.00 C ATOM 1126 SG CYS A 79 1.109 -0.805 -12.499 1.00 0.00 S ATOM 0 H CYS A 79 2.796 -0.621 -15.046 1.00 0.00 H new ATOM 0 HA CYS A 79 4.809 -0.880 -13.134 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.198 -0.004 -11.613 1.00 0.00 H new ATOM 0 HB3 CYS A 79 2.846 0.720 -13.169 1.00 0.00 H new ATOM 0 HG CYS A 79 0.567 -0.799 -13.681 1.00 0.00 H new ATOM 1131 N PRO A 80 4.272 -2.810 -11.524 1.00 0.00 N ATOM 1132 CA PRO A 80 4.213 -4.088 -10.807 1.00 0.00 C ATOM 1133 C PRO A 80 2.843 -4.342 -10.188 1.00 0.00 C ATOM 1134 O PRO A 80 2.668 -5.281 -9.411 1.00 0.00 O ATOM 1135 CB PRO A 80 5.274 -3.931 -9.714 1.00 0.00 C ATOM 1136 CG PRO A 80 5.378 -2.461 -9.496 1.00 0.00 C ATOM 1137 CD PRO A 80 5.122 -1.824 -10.834 1.00 0.00 C ATOM 0 HA PRO A 80 4.387 -4.936 -11.470 1.00 0.00 H new ATOM 0 HB2 PRO A 80 4.980 -4.447 -8.800 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.229 -4.354 -10.026 1.00 0.00 H new ATOM 0 HG2 PRO A 80 4.650 -2.124 -8.758 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.364 -2.191 -9.118 1.00 0.00 H new ATOM 0 HD2 PRO A 80 4.620 -0.862 -10.732 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.050 -1.643 -11.377 1.00 0.00 H new ATOM 1145 N ARG A 81 1.876 -3.501 -10.536 1.00 0.00 N ATOM 1146 CA ARG A 81 0.522 -3.635 -10.013 1.00 0.00 C ATOM 1147 C ARG A 81 -0.446 -4.064 -11.113 1.00 0.00 C ATOM 1148 O ARG A 81 -1.476 -4.682 -10.842 1.00 0.00 O ATOM 1149 CB ARG A 81 0.057 -2.314 -9.398 1.00 0.00 C ATOM 1150 CG ARG A 81 0.794 -1.944 -8.121 1.00 0.00 C ATOM 1151 CD ARG A 81 -0.021 -0.989 -7.263 1.00 0.00 C ATOM 1152 NE ARG A 81 0.501 -0.892 -5.903 1.00 0.00 N ATOM 1153 CZ ARG A 81 -0.013 -0.095 -4.973 1.00 0.00 C ATOM 1154 NH1 ARG A 81 -1.058 0.670 -5.255 1.00 0.00 N ATOM 1155 NH2 ARG A 81 0.518 -0.063 -3.757 1.00 0.00 N ATOM 0 H ARG A 81 2.005 -2.719 -11.178 1.00 0.00 H new ATOM 0 HA ARG A 81 0.532 -4.404 -9.241 1.00 0.00 H new ATOM 0 HB2 ARG A 81 0.190 -1.516 -10.129 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -1.010 -2.377 -9.186 1.00 0.00 H new ATOM 0 HG2 ARG A 81 1.015 -2.847 -7.552 1.00 0.00 H new ATOM 0 HG3 ARG A 81 1.750 -1.484 -8.372 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -0.022 -0.000 -7.722 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -1.057 -1.326 -7.230 1.00 0.00 H new ATOM 0 HE ARG A 81 1.305 -1.468 -5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -1.469 0.648 -6.188 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -1.451 1.281 -4.539 1.00 0.00 H new ATOM 0 HH21 ARG A 81 1.322 -0.651 -3.536 1.00 0.00 H new ATOM 0 HH22 ARG A 81 0.122 0.549 -3.044 1.00 0.00 H new ATOM 1169 N CYS A 82 -0.108 -3.731 -12.354 1.00 0.00 N ATOM 1170 CA CYS A 82 -0.946 -4.080 -13.495 1.00 0.00 C ATOM 1171 C CYS A 82 -0.513 -5.413 -14.099 1.00 0.00 C ATOM 1172 O CYS A 82 -1.345 -6.272 -14.394 1.00 0.00 O ATOM 1173 CB CYS A 82 -0.881 -2.981 -14.557 1.00 0.00 C ATOM 1174 SG CYS A 82 -1.629 -1.403 -14.041 1.00 0.00 S ATOM 0 H CYS A 82 0.741 -3.220 -12.595 1.00 0.00 H new ATOM 0 HA CYS A 82 -1.974 -4.176 -13.144 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.162 -2.807 -14.821 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.384 -3.331 -15.458 1.00 0.00 H new ATOM 0 HG CYS A 82 -0.961 -0.913 -13.040 1.00 0.00 H new ATOM 1179 N SER A 83 0.793 -5.579 -14.280 1.00 0.00 N ATOM 1180 CA SER A 83 1.336 -6.805 -14.853 1.00 0.00 C ATOM 1181 C SER A 83 0.612 -8.030 -14.301 1.00 0.00 C ATOM 1182 O SER A 83 0.156 -8.887 -15.057 1.00 0.00 O ATOM 1183 CB SER A 83 2.834 -6.910 -14.560 1.00 0.00 C ATOM 1184 OG SER A 83 3.468 -7.804 -15.458 1.00 0.00 O ATOM 0 H SER A 83 1.495 -4.880 -14.038 1.00 0.00 H new ATOM 0 HA SER A 83 1.185 -6.770 -15.932 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.293 -5.924 -14.638 1.00 0.00 H new ATOM 0 HB3 SER A 83 2.984 -7.251 -13.536 1.00 0.00 H new ATOM 0 HG SER A 83 4.425 -7.852 -15.251 1.00 0.00 H new