USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 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 1 MET N :NH3+ -147:sc= -2.19 (180deg=-4.6!) USER MOD Set 1.2: A 22 THR OG1 : rot -150:sc= 0.153 USER MOD Single : A 1 MET CE :methyl 174:sc= 0 (180deg=-0.0112) USER MOD Single : A 2 ASN : amide:sc= 0.0169 K(o=0.017,f=-0.92) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 33:sc= 0.28 USER MOD Single : A 35 HIS : no HE2:sc= -4.22! C(o=-4.2!,f=-4!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.25 K(o=-0.25,f=-2.9!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -162:sc= -0.675 (180deg=-1.25) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.565 1.324 -4.584 1.00 0.00 N ATOM 2 CA MET A 1 -7.585 -0.077 -4.083 1.00 0.00 C ATOM 3 C MET A 1 -6.307 -0.398 -3.314 1.00 0.00 C ATOM 4 O MET A 1 -5.202 -0.121 -3.786 1.00 0.00 O ATOM 5 CB MET A 1 -7.753 -1.027 -5.275 1.00 0.00 C ATOM 6 CG MET A 1 -8.044 -2.468 -4.882 1.00 0.00 C ATOM 7 SD MET A 1 -9.710 -2.988 -5.333 1.00 0.00 S ATOM 8 CE MET A 1 -9.558 -3.109 -7.114 1.00 0.00 C ATOM 0 H1 MET A 1 -8.532 1.706 -4.586 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.965 1.906 -3.965 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.184 1.341 -5.551 1.00 0.00 H new ATOM 0 HA MET A 1 -8.421 -0.203 -3.395 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.564 -0.662 -5.906 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.845 -1.002 -5.877 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.320 -3.125 -5.363 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.911 -2.581 -3.806 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.476 -3.523 -7.530 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.385 -2.118 -7.533 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.720 -3.760 -7.364 1.00 0.00 H new ATOM 20 N ASN A 2 -6.465 -0.976 -2.126 1.00 0.00 N ATOM 21 CA ASN A 2 -5.325 -1.328 -1.284 1.00 0.00 C ATOM 22 C ASN A 2 -4.790 -2.715 -1.634 1.00 0.00 C ATOM 23 O ASN A 2 -5.555 -3.628 -1.952 1.00 0.00 O ATOM 24 CB ASN A 2 -5.712 -1.277 0.201 1.00 0.00 C ATOM 25 CG ASN A 2 -5.774 0.141 0.746 1.00 0.00 C ATOM 26 OD1 ASN A 2 -6.385 1.026 0.145 1.00 0.00 O ATOM 27 ND2 ASN A 2 -5.141 0.366 1.894 1.00 0.00 N ATOM 0 H ASN A 2 -7.373 -1.211 -1.724 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.538 -0.597 -1.470 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -6.682 -1.756 0.335 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.990 -1.852 0.780 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.150 1.298 2.307 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.646 -0.394 2.361 1.00 0.00 H new ATOM 34 N VAL A 3 -3.468 -2.860 -1.565 1.00 0.00 N ATOM 35 CA VAL A 3 -2.805 -4.126 -1.864 1.00 0.00 C ATOM 36 C VAL A 3 -2.407 -4.843 -0.577 1.00 0.00 C ATOM 37 O VAL A 3 -1.964 -4.211 0.383 1.00 0.00 O ATOM 38 CB VAL A 3 -1.557 -3.925 -2.759 1.00 0.00 C ATOM 39 CG1 VAL A 3 -0.502 -3.070 -2.066 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.972 -5.269 -3.170 1.00 0.00 C ATOM 0 H VAL A 3 -2.831 -2.108 -1.302 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.519 -4.740 -2.412 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.875 -3.394 -3.656 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.359 -2.950 -2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.921 -2.091 -1.835 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.188 -3.557 -1.143 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.096 -5.108 -3.798 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.682 -5.827 -2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.718 -5.836 -3.727 1.00 0.00 H new ATOM 50 N THR A 4 -2.575 -6.163 -0.562 1.00 0.00 N ATOM 51 CA THR A 4 -2.246 -6.964 0.614 1.00 0.00 C ATOM 52 C THR A 4 -0.736 -7.121 0.750 1.00 0.00 C ATOM 53 O THR A 4 -0.082 -7.729 -0.101 1.00 0.00 O ATOM 54 CB THR A 4 -2.916 -8.339 0.531 1.00 0.00 C ATOM 55 OG1 THR A 4 -4.291 -8.209 0.207 1.00 0.00 O ATOM 56 CG2 THR A 4 -2.825 -9.128 1.818 1.00 0.00 C ATOM 0 H THR A 4 -2.937 -6.700 -1.350 1.00 0.00 H new ATOM 0 HA THR A 4 -2.622 -6.446 1.496 1.00 0.00 H new ATOM 0 HB THR A 4 -2.374 -8.876 -0.247 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.701 -9.098 0.157 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.319 -10.091 1.690 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.777 -9.289 2.073 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.313 -8.574 2.620 1.00 0.00 H new ATOM 64 N VAL A 5 -0.193 -6.558 1.827 1.00 0.00 N ATOM 65 CA VAL A 5 1.238 -6.616 2.090 1.00 0.00 C ATOM 66 C VAL A 5 1.531 -7.400 3.365 1.00 0.00 C ATOM 67 O VAL A 5 0.846 -7.240 4.377 1.00 0.00 O ATOM 68 CB VAL A 5 1.845 -5.198 2.202 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.748 -4.473 0.868 1.00 0.00 C ATOM 70 CG2 VAL A 5 1.155 -4.390 3.293 1.00 0.00 C ATOM 0 H VAL A 5 -0.728 -6.054 2.534 1.00 0.00 H new ATOM 0 HA VAL A 5 1.700 -7.129 1.246 1.00 0.00 H new ATOM 0 HB VAL A 5 2.896 -5.302 2.471 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.179 -3.477 0.963 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.293 -5.033 0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.702 -4.389 0.575 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.602 -3.398 3.349 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.094 -4.297 3.061 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.274 -4.896 4.251 1.00 0.00 H new ATOM 80 N GLU A 6 2.555 -8.245 3.310 1.00 0.00 N ATOM 81 CA GLU A 6 2.934 -9.053 4.462 1.00 0.00 C ATOM 82 C GLU A 6 3.785 -8.239 5.430 1.00 0.00 C ATOM 83 O GLU A 6 4.900 -7.828 5.104 1.00 0.00 O ATOM 84 CB GLU A 6 3.697 -10.300 4.011 1.00 0.00 C ATOM 85 CG GLU A 6 3.398 -11.535 4.850 1.00 0.00 C ATOM 86 CD GLU A 6 4.522 -12.553 4.819 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.087 -12.788 3.729 1.00 0.00 O ATOM 88 OE2 GLU A 6 4.839 -13.119 5.887 1.00 0.00 O ATOM 0 H GLU A 6 3.135 -8.387 2.483 1.00 0.00 H new ATOM 0 HA GLU A 6 2.025 -9.365 4.976 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.450 -10.510 2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.767 -10.095 4.050 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.216 -11.233 5.881 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.482 -12.001 4.488 1.00 0.00 H new ATOM 95 N VAL A 7 3.239 -8.011 6.621 1.00 0.00 N ATOM 96 CA VAL A 7 3.928 -7.246 7.654 1.00 0.00 C ATOM 97 C VAL A 7 4.793 -8.161 8.513 1.00 0.00 C ATOM 98 O VAL A 7 4.347 -9.228 8.941 1.00 0.00 O ATOM 99 CB VAL A 7 2.931 -6.495 8.564 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.665 -5.563 9.521 1.00 0.00 C ATOM 101 CG2 VAL A 7 1.920 -5.719 7.732 1.00 0.00 C ATOM 0 H VAL A 7 2.316 -8.348 6.895 1.00 0.00 H new ATOM 0 HA VAL A 7 4.557 -6.516 7.146 1.00 0.00 H new ATOM 0 HB VAL A 7 2.392 -7.235 9.156 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.942 -5.045 10.151 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.342 -6.144 10.147 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.237 -4.832 8.950 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.228 -5.198 8.393 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.442 -4.993 7.109 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.365 -6.409 7.097 1.00 0.00 H new ATOM 111 N VAL A 8 6.030 -7.737 8.761 1.00 0.00 N ATOM 112 CA VAL A 8 6.961 -8.521 9.572 1.00 0.00 C ATOM 113 C VAL A 8 6.374 -8.792 10.957 1.00 0.00 C ATOM 114 O VAL A 8 6.057 -7.862 11.701 1.00 0.00 O ATOM 115 CB VAL A 8 8.325 -7.809 9.730 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.330 -8.722 10.422 1.00 0.00 C ATOM 117 CG2 VAL A 8 8.858 -7.352 8.376 1.00 0.00 C ATOM 0 H VAL A 8 6.411 -6.857 8.413 1.00 0.00 H new ATOM 0 HA VAL A 8 7.121 -9.464 9.049 1.00 0.00 H new ATOM 0 HB VAL A 8 8.177 -6.926 10.352 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.283 -8.203 10.524 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.956 -8.992 11.410 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.470 -9.625 9.828 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.818 -6.854 8.512 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.987 -8.217 7.725 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.151 -6.658 7.922 1.00 0.00 H new ATOM 127 N GLY A 9 6.228 -10.076 11.288 1.00 0.00 N ATOM 128 CA GLY A 9 5.672 -10.463 12.573 1.00 0.00 C ATOM 129 C GLY A 9 4.347 -11.192 12.428 1.00 0.00 C ATOM 130 O GLY A 9 4.290 -12.272 11.837 1.00 0.00 O ATOM 0 H GLY A 9 6.487 -10.856 10.684 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.382 -11.104 13.096 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.531 -9.575 13.188 1.00 0.00 H new ATOM 134 N GLU A 10 3.283 -10.597 12.968 1.00 0.00 N ATOM 135 CA GLU A 10 1.948 -11.189 12.897 1.00 0.00 C ATOM 136 C GLU A 10 0.967 -10.256 12.185 1.00 0.00 C ATOM 137 O GLU A 10 1.201 -9.049 12.087 1.00 0.00 O ATOM 138 CB GLU A 10 1.436 -11.510 14.305 1.00 0.00 C ATOM 139 CG GLU A 10 1.729 -12.939 14.742 1.00 0.00 C ATOM 140 CD GLU A 10 0.634 -13.539 15.610 1.00 0.00 C ATOM 141 OE1 GLU A 10 -0.557 -13.400 15.255 1.00 0.00 O ATOM 142 OE2 GLU A 10 0.971 -14.156 16.643 1.00 0.00 O ATOM 0 H GLU A 10 3.320 -9.704 13.460 1.00 0.00 H new ATOM 0 HA GLU A 10 2.020 -12.112 12.322 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.891 -10.820 15.015 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.360 -11.340 14.340 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.864 -13.562 13.858 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.670 -12.958 15.292 1.00 0.00 H new ATOM 149 N GLU A 11 -0.136 -10.834 11.695 1.00 0.00 N ATOM 150 CA GLU A 11 -1.181 -10.081 10.992 1.00 0.00 C ATOM 151 C GLU A 11 -0.695 -9.562 9.635 1.00 0.00 C ATOM 152 O GLU A 11 0.507 -9.496 9.374 1.00 0.00 O ATOM 153 CB GLU A 11 -1.681 -8.908 11.846 1.00 0.00 C ATOM 154 CG GLU A 11 -2.055 -9.289 13.272 1.00 0.00 C ATOM 155 CD GLU A 11 -2.197 -8.081 14.178 1.00 0.00 C ATOM 156 OE1 GLU A 11 -1.159 -7.552 14.628 1.00 0.00 O ATOM 157 OE2 GLU A 11 -3.345 -7.663 14.434 1.00 0.00 O ATOM 0 H GLU A 11 -0.329 -11.832 11.774 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.005 -10.772 10.817 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.907 -8.141 11.878 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.550 -8.464 11.361 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.993 -9.844 13.262 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.294 -9.956 13.678 1.00 0.00 H new ATOM 164 N THR A 12 -1.648 -9.195 8.776 1.00 0.00 N ATOM 165 CA THR A 12 -1.338 -8.680 7.442 1.00 0.00 C ATOM 166 C THR A 12 -2.025 -7.333 7.212 1.00 0.00 C ATOM 167 O THR A 12 -3.201 -7.163 7.537 1.00 0.00 O ATOM 168 CB THR A 12 -1.763 -9.685 6.366 1.00 0.00 C ATOM 169 OG1 THR A 12 -1.366 -11.001 6.718 1.00 0.00 O ATOM 170 CG2 THR A 12 -1.177 -9.383 5.002 1.00 0.00 C ATOM 0 H THR A 12 -2.646 -9.246 8.983 1.00 0.00 H new ATOM 0 HA THR A 12 -0.260 -8.534 7.374 1.00 0.00 H new ATOM 0 HB THR A 12 -2.848 -9.602 6.309 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.649 -11.626 6.018 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.517 -10.132 4.286 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.503 -8.395 4.676 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.089 -9.405 5.061 1.00 0.00 H new ATOM 178 N SER A 13 -1.277 -6.380 6.657 1.00 0.00 N ATOM 179 CA SER A 13 -1.800 -5.039 6.388 1.00 0.00 C ATOM 180 C SER A 13 -1.917 -4.781 4.885 1.00 0.00 C ATOM 181 O SER A 13 -1.331 -5.501 4.075 1.00 0.00 O ATOM 182 CB SER A 13 -0.905 -3.976 7.037 1.00 0.00 C ATOM 183 OG SER A 13 -1.043 -3.983 8.450 1.00 0.00 O ATOM 0 H SER A 13 -0.303 -6.512 6.384 1.00 0.00 H new ATOM 0 HA SER A 13 -2.798 -4.977 6.822 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.136 -4.160 6.770 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.165 -2.991 6.648 1.00 0.00 H new ATOM 0 HG SER A 13 -0.461 -3.297 8.839 1.00 0.00 H new ATOM 189 N GLU A 14 -2.686 -3.753 4.520 1.00 0.00 N ATOM 190 CA GLU A 14 -2.881 -3.401 3.114 1.00 0.00 C ATOM 191 C GLU A 14 -2.505 -1.944 2.860 1.00 0.00 C ATOM 192 O GLU A 14 -2.831 -1.059 3.655 1.00 0.00 O ATOM 193 CB GLU A 14 -4.330 -3.657 2.693 1.00 0.00 C ATOM 194 CG GLU A 14 -4.790 -5.087 2.945 1.00 0.00 C ATOM 195 CD GLU A 14 -6.303 -5.242 2.966 1.00 0.00 C ATOM 196 OE1 GLU A 14 -7.002 -4.263 3.304 1.00 0.00 O ATOM 197 OE2 GLU A 14 -6.787 -6.350 2.651 1.00 0.00 O ATOM 0 H GLU A 14 -3.182 -3.152 5.178 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.226 -4.033 2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.984 -2.972 3.233 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.438 -3.430 1.632 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.377 -5.735 2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.384 -5.428 3.897 1.00 0.00 H new ATOM 204 N VAL A 15 -1.815 -1.703 1.745 1.00 0.00 N ATOM 205 CA VAL A 15 -1.384 -0.356 1.376 1.00 0.00 C ATOM 206 C VAL A 15 -1.861 0.011 -0.031 1.00 0.00 C ATOM 207 O VAL A 15 -1.902 -0.836 -0.921 1.00 0.00 O ATOM 208 CB VAL A 15 0.156 -0.222 1.458 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.842 -1.197 0.510 1.00 0.00 C ATOM 210 CG2 VAL A 15 0.601 1.206 1.172 1.00 0.00 C ATOM 0 H VAL A 15 -1.542 -2.427 1.080 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.835 0.335 2.089 1.00 0.00 H new ATOM 0 HB VAL A 15 0.454 -0.471 2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.923 -1.081 0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.566 -2.218 0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.528 -0.991 -0.513 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.687 1.269 1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.280 1.493 0.171 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.154 1.880 1.903 1.00 0.00 H new ATOM 220 N ALA A 16 -2.216 1.280 -0.223 1.00 0.00 N ATOM 221 CA ALA A 16 -2.684 1.757 -1.521 1.00 0.00 C ATOM 222 C ALA A 16 -1.511 2.158 -2.406 1.00 0.00 C ATOM 223 O ALA A 16 -0.616 2.884 -1.973 1.00 0.00 O ATOM 224 CB ALA A 16 -3.641 2.929 -1.351 1.00 0.00 C ATOM 0 H ALA A 16 -2.188 1.995 0.504 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.218 0.940 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.978 3.269 -2.330 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.501 2.613 -0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.130 3.745 -0.840 1.00 0.00 H new ATOM 230 N VAL A 17 -1.523 1.677 -3.647 1.00 0.00 N ATOM 231 CA VAL A 17 -0.456 1.980 -4.601 1.00 0.00 C ATOM 232 C VAL A 17 -0.979 2.765 -5.801 1.00 0.00 C ATOM 233 O VAL A 17 -2.002 2.411 -6.392 1.00 0.00 O ATOM 234 CB VAL A 17 0.241 0.700 -5.102 1.00 0.00 C ATOM 235 CG1 VAL A 17 1.129 0.127 -4.011 1.00 0.00 C ATOM 236 CG2 VAL A 17 -0.777 -0.333 -5.580 1.00 0.00 C ATOM 0 H VAL A 17 -2.259 1.076 -4.017 1.00 0.00 H new ATOM 0 HA VAL A 17 0.269 2.592 -4.064 1.00 0.00 H new ATOM 0 HB VAL A 17 0.866 0.961 -5.956 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.616 -0.777 -4.376 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.886 0.861 -3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.523 -0.115 -3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.255 -1.225 -5.927 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.440 -0.598 -4.757 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.364 0.086 -6.398 1.00 0.00 H new ATOM 246 N ASP A 18 -0.259 3.828 -6.160 1.00 0.00 N ATOM 247 CA ASP A 18 -0.633 4.673 -7.297 1.00 0.00 C ATOM 248 C ASP A 18 -0.670 3.875 -8.601 1.00 0.00 C ATOM 249 O ASP A 18 -1.415 4.214 -9.525 1.00 0.00 O ATOM 250 CB ASP A 18 0.347 5.838 -7.434 1.00 0.00 C ATOM 251 CG ASP A 18 0.146 6.900 -6.369 1.00 0.00 C ATOM 252 OD1 ASP A 18 0.570 6.672 -5.216 1.00 0.00 O ATOM 253 OD2 ASP A 18 -0.427 7.961 -6.691 1.00 0.00 O ATOM 0 H ASP A 18 0.590 4.126 -5.679 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.634 5.059 -7.106 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.367 5.458 -7.375 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.232 6.290 -8.419 1.00 0.00 H new ATOM 258 N ASP A 19 0.143 2.817 -8.668 1.00 0.00 N ATOM 259 CA ASP A 19 0.218 1.959 -9.851 1.00 0.00 C ATOM 260 C ASP A 19 -1.164 1.427 -10.240 1.00 0.00 C ATOM 261 O ASP A 19 -1.455 1.248 -11.424 1.00 0.00 O ATOM 262 CB ASP A 19 1.168 0.788 -9.588 1.00 0.00 C ATOM 263 CG ASP A 19 2.616 1.227 -9.471 1.00 0.00 C ATOM 264 OD1 ASP A 19 2.950 1.919 -8.483 1.00 0.00 O ATOM 265 OD2 ASP A 19 3.418 0.875 -10.360 1.00 0.00 O ATOM 0 H ASP A 19 0.763 2.534 -7.909 1.00 0.00 H new ATOM 0 HA ASP A 19 0.598 2.558 -10.678 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.870 0.282 -8.670 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.076 0.062 -10.396 1.00 0.00 H new ATOM 270 N ASP A 20 -2.009 1.180 -9.237 1.00 0.00 N ATOM 271 CA ASP A 20 -3.361 0.674 -9.467 1.00 0.00 C ATOM 272 C ASP A 20 -4.175 1.652 -10.316 1.00 0.00 C ATOM 273 O ASP A 20 -4.715 1.278 -11.360 1.00 0.00 O ATOM 274 CB ASP A 20 -4.072 0.429 -8.130 1.00 0.00 C ATOM 275 CG ASP A 20 -5.183 -0.601 -8.229 1.00 0.00 C ATOM 276 OD1 ASP A 20 -5.964 -0.548 -9.201 1.00 0.00 O ATOM 277 OD2 ASP A 20 -5.276 -1.456 -7.329 1.00 0.00 O ATOM 0 H ASP A 20 -1.778 1.323 -8.254 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.280 -0.269 -10.008 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.342 0.098 -7.392 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.487 1.370 -7.768 1.00 0.00 H new ATOM 282 N GLY A 21 -4.257 2.905 -9.863 1.00 0.00 N ATOM 283 CA GLY A 21 -5.009 3.914 -10.594 1.00 0.00 C ATOM 284 C GLY A 21 -6.454 4.033 -10.130 1.00 0.00 C ATOM 285 O GLY A 21 -7.325 4.426 -10.908 1.00 0.00 O ATOM 0 H GLY A 21 -3.817 3.237 -9.005 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.516 4.880 -10.480 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.993 3.672 -11.657 1.00 0.00 H new ATOM 289 N THR A 22 -6.714 3.684 -8.868 1.00 0.00 N ATOM 290 CA THR A 22 -8.066 3.747 -8.311 1.00 0.00 C ATOM 291 C THR A 22 -8.298 5.054 -7.544 1.00 0.00 C ATOM 292 O THR A 22 -7.362 5.819 -7.303 1.00 0.00 O ATOM 293 CB THR A 22 -8.316 2.543 -7.392 1.00 0.00 C ATOM 294 OG1 THR A 22 -7.437 1.472 -7.707 1.00 0.00 O ATOM 295 CG2 THR A 22 -9.735 2.020 -7.470 1.00 0.00 C ATOM 0 H THR A 22 -6.005 3.355 -8.213 1.00 0.00 H new ATOM 0 HA THR A 22 -8.771 3.718 -9.142 1.00 0.00 H new ATOM 0 HB THR A 22 -8.136 2.908 -6.381 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.872 0.619 -7.498 1.00 0.00 H new ATOM 0 HG21 THR A 22 -9.847 1.170 -6.797 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.430 2.808 -7.178 1.00 0.00 H new ATOM 0 HG23 THR A 22 -9.951 1.706 -8.491 1.00 0.00 H new ATOM 303 N TYR A 23 -9.558 5.303 -7.165 1.00 0.00 N ATOM 304 CA TYR A 23 -9.924 6.517 -6.426 1.00 0.00 C ATOM 305 C TYR A 23 -9.230 6.573 -5.067 1.00 0.00 C ATOM 306 O TYR A 23 -8.801 7.641 -4.626 1.00 0.00 O ATOM 307 CB TYR A 23 -11.444 6.596 -6.242 1.00 0.00 C ATOM 308 CG TYR A 23 -12.157 7.341 -7.352 1.00 0.00 C ATOM 309 CD1 TYR A 23 -11.971 6.995 -8.685 1.00 0.00 C ATOM 310 CD2 TYR A 23 -13.018 8.394 -7.063 1.00 0.00 C ATOM 311 CE1 TYR A 23 -12.625 7.673 -9.698 1.00 0.00 C ATOM 312 CE2 TYR A 23 -13.674 9.075 -8.070 1.00 0.00 C ATOM 313 CZ TYR A 23 -13.472 8.714 -9.384 1.00 0.00 C ATOM 314 OH TYR A 23 -14.126 9.390 -10.390 1.00 0.00 O ATOM 0 H TYR A 23 -10.341 4.679 -7.358 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.591 7.373 -7.013 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.846 5.585 -6.179 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -11.661 7.084 -5.292 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.304 6.183 -8.934 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -13.176 8.684 -6.035 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.473 7.388 -10.729 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -14.343 9.888 -7.828 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.685 10.094 -10.001 1.00 0.00 H new ATOM 324 N ALA A 24 -9.120 5.419 -4.407 1.00 0.00 N ATOM 325 CA ALA A 24 -8.470 5.342 -3.098 1.00 0.00 C ATOM 326 C ALA A 24 -7.032 5.864 -3.159 1.00 0.00 C ATOM 327 O ALA A 24 -6.572 6.539 -2.236 1.00 0.00 O ATOM 328 CB ALA A 24 -8.500 3.913 -2.572 1.00 0.00 C ATOM 0 H ALA A 24 -9.471 4.527 -4.756 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.026 5.979 -2.410 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.013 3.874 -1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.534 3.583 -2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.975 3.258 -3.267 1.00 0.00 H new ATOM 334 N ASP A 25 -6.331 5.559 -4.256 1.00 0.00 N ATOM 335 CA ASP A 25 -4.950 6.010 -4.440 1.00 0.00 C ATOM 336 C ASP A 25 -4.881 7.534 -4.540 1.00 0.00 C ATOM 337 O ASP A 25 -3.958 8.152 -4.011 1.00 0.00 O ATOM 338 CB ASP A 25 -4.335 5.374 -5.692 1.00 0.00 C ATOM 339 CG ASP A 25 -4.497 3.864 -5.717 1.00 0.00 C ATOM 340 OD1 ASP A 25 -4.194 3.214 -4.692 1.00 0.00 O ATOM 341 OD2 ASP A 25 -4.930 3.333 -6.757 1.00 0.00 O ATOM 0 H ASP A 25 -6.698 5.002 -5.028 1.00 0.00 H new ATOM 0 HA ASP A 25 -4.377 5.694 -3.568 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.802 5.801 -6.579 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.275 5.623 -5.739 1.00 0.00 H new ATOM 346 N LEU A 26 -5.871 8.135 -5.207 1.00 0.00 N ATOM 347 CA LEU A 26 -5.923 9.589 -5.352 1.00 0.00 C ATOM 348 C LEU A 26 -5.933 10.266 -3.980 1.00 0.00 C ATOM 349 O LEU A 26 -5.248 11.267 -3.766 1.00 0.00 O ATOM 350 CB LEU A 26 -7.165 10.003 -6.152 1.00 0.00 C ATOM 351 CG LEU A 26 -7.137 11.437 -6.693 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.635 11.466 -8.130 1.00 0.00 C ATOM 353 CD2 LEU A 26 -8.519 12.072 -6.601 1.00 0.00 C ATOM 0 H LEU A 26 -6.643 7.638 -5.652 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.033 9.911 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.285 9.316 -6.990 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.043 9.887 -5.517 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.447 12.016 -6.079 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.624 12.494 -8.491 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.626 11.057 -8.171 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.295 10.868 -8.758 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.478 13.090 -6.990 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.228 11.487 -7.187 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.841 12.094 -5.560 1.00 0.00 H new ATOM 365 N VAL A 27 -6.708 9.703 -3.050 1.00 0.00 N ATOM 366 CA VAL A 27 -6.804 10.239 -1.692 1.00 0.00 C ATOM 367 C VAL A 27 -5.468 10.113 -0.958 1.00 0.00 C ATOM 368 O VAL A 27 -4.974 11.082 -0.382 1.00 0.00 O ATOM 369 CB VAL A 27 -7.898 9.518 -0.869 1.00 0.00 C ATOM 370 CG1 VAL A 27 -8.088 10.193 0.485 1.00 0.00 C ATOM 371 CG2 VAL A 27 -9.214 9.470 -1.639 1.00 0.00 C ATOM 0 H VAL A 27 -7.279 8.874 -3.214 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.071 11.291 -1.788 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.571 8.493 -0.695 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.862 9.670 1.047 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.151 10.162 1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.387 11.231 0.336 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.968 8.958 -1.040 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.548 10.485 -1.852 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.068 8.932 -2.576 1.00 0.00 H new ATOM 381 N ARG A 28 -4.887 8.912 -0.996 1.00 0.00 N ATOM 382 CA ARG A 28 -3.602 8.653 -0.342 1.00 0.00 C ATOM 383 C ARG A 28 -2.506 9.552 -0.919 1.00 0.00 C ATOM 384 O ARG A 28 -1.618 10.000 -0.192 1.00 0.00 O ATOM 385 CB ARG A 28 -3.204 7.181 -0.492 1.00 0.00 C ATOM 386 CG ARG A 28 -4.333 6.200 -0.207 1.00 0.00 C ATOM 387 CD ARG A 28 -4.069 5.387 1.049 1.00 0.00 C ATOM 388 NE ARG A 28 -5.171 4.472 1.341 1.00 0.00 N ATOM 389 CZ ARG A 28 -6.300 4.829 1.959 1.00 0.00 C ATOM 390 NH1 ARG A 28 -6.487 6.090 2.353 1.00 0.00 N ATOM 391 NH2 ARG A 28 -7.249 3.924 2.170 1.00 0.00 N ATOM 0 H ARG A 28 -5.286 8.103 -1.473 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.716 8.879 0.718 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.841 7.015 -1.506 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.374 6.969 0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.270 6.746 -0.097 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.454 5.528 -1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.147 4.819 0.928 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.921 6.060 1.894 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.071 3.498 1.054 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.765 6.790 2.183 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.352 6.354 2.824 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.114 2.962 1.861 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.113 4.191 2.642 1.00 0.00 H new ATOM 405 N ALA A 29 -2.580 9.815 -2.229 1.00 0.00 N ATOM 406 CA ALA A 29 -1.601 10.667 -2.910 1.00 0.00 C ATOM 407 C ALA A 29 -1.566 12.079 -2.311 1.00 0.00 C ATOM 408 O ALA A 29 -0.551 12.770 -2.399 1.00 0.00 O ATOM 409 CB ALA A 29 -1.903 10.740 -4.402 1.00 0.00 C ATOM 0 H ALA A 29 -3.310 9.448 -2.839 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.619 10.216 -2.766 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.166 11.377 -4.892 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.860 9.739 -4.831 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.899 11.157 -4.552 1.00 0.00 H new ATOM 415 N VAL A 30 -2.676 12.499 -1.697 1.00 0.00 N ATOM 416 CA VAL A 30 -2.765 13.823 -1.077 1.00 0.00 C ATOM 417 C VAL A 30 -2.344 13.774 0.400 1.00 0.00 C ATOM 418 O VAL A 30 -2.739 14.630 1.195 1.00 0.00 O ATOM 419 CB VAL A 30 -4.196 14.399 -1.192 1.00 0.00 C ATOM 420 CG1 VAL A 30 -4.214 15.883 -0.853 1.00 0.00 C ATOM 421 CG2 VAL A 30 -4.763 14.157 -2.586 1.00 0.00 C ATOM 0 H VAL A 30 -3.526 11.940 -1.616 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.079 14.477 -1.615 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.828 13.881 -0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.231 16.264 -0.941 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.860 16.027 0.168 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.564 16.422 -1.542 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.770 14.570 -2.646 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.127 14.642 -3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.798 13.086 -2.784 1.00 0.00 H new ATOM 431 N ASP A 31 -1.542 12.764 0.765 1.00 0.00 N ATOM 432 CA ASP A 31 -1.070 12.593 2.140 1.00 0.00 C ATOM 433 C ASP A 31 -2.234 12.299 3.092 1.00 0.00 C ATOM 434 O ASP A 31 -2.339 12.887 4.169 1.00 0.00 O ATOM 435 CB ASP A 31 -0.292 13.834 2.605 1.00 0.00 C ATOM 436 CG ASP A 31 1.197 13.728 2.328 1.00 0.00 C ATOM 437 OD1 ASP A 31 1.814 12.725 2.752 1.00 0.00 O ATOM 438 OD2 ASP A 31 1.748 14.647 1.687 1.00 0.00 O ATOM 0 H ASP A 31 -1.206 12.050 0.119 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.396 11.736 2.158 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.689 14.716 2.103 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.450 13.977 3.674 1.00 0.00 H new ATOM 443 N LEU A 32 -3.106 11.377 2.681 1.00 0.00 N ATOM 444 CA LEU A 32 -4.259 10.991 3.491 1.00 0.00 C ATOM 445 C LEU A 32 -4.271 9.480 3.742 1.00 0.00 C ATOM 446 O LEU A 32 -5.336 8.860 3.815 1.00 0.00 O ATOM 447 CB LEU A 32 -5.558 11.423 2.802 1.00 0.00 C ATOM 448 CG LEU A 32 -6.086 12.802 3.208 1.00 0.00 C ATOM 449 CD1 LEU A 32 -5.409 13.898 2.398 1.00 0.00 C ATOM 450 CD2 LEU A 32 -7.595 12.858 3.034 1.00 0.00 C ATOM 0 H LEU A 32 -3.034 10.884 1.791 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.183 11.496 4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.398 11.416 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.327 10.680 3.015 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.852 12.967 4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.799 14.869 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.333 13.868 2.573 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.609 13.743 1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.959 13.843 3.326 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.848 12.672 1.990 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.062 12.099 3.661 1.00 0.00 H new ATOM 462 N SER A 33 -3.082 8.890 3.878 1.00 0.00 N ATOM 463 CA SER A 33 -2.969 7.457 4.126 1.00 0.00 C ATOM 464 C SER A 33 -2.939 7.174 5.630 1.00 0.00 C ATOM 465 O SER A 33 -2.057 7.657 6.343 1.00 0.00 O ATOM 466 CB SER A 33 -1.710 6.889 3.453 1.00 0.00 C ATOM 467 OG SER A 33 -0.545 7.584 3.865 1.00 0.00 O ATOM 0 H SER A 33 -2.190 9.382 3.821 1.00 0.00 H new ATOM 0 HA SER A 33 -3.842 6.966 3.696 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.610 5.832 3.698 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.812 6.957 2.370 1.00 0.00 H new ATOM 0 HG SER A 33 -0.649 7.874 4.795 1.00 0.00 H new ATOM 473 N PRO A 34 -3.909 6.382 6.132 1.00 0.00 N ATOM 474 CA PRO A 34 -3.988 6.037 7.557 1.00 0.00 C ATOM 475 C PRO A 34 -2.908 5.037 7.978 1.00 0.00 C ATOM 476 O PRO A 34 -2.441 5.060 9.118 1.00 0.00 O ATOM 477 CB PRO A 34 -5.380 5.412 7.691 1.00 0.00 C ATOM 478 CG PRO A 34 -5.681 4.859 6.340 1.00 0.00 C ATOM 479 CD PRO A 34 -5.002 5.768 5.352 1.00 0.00 C ATOM 0 HA PRO A 34 -3.831 6.906 8.196 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.391 4.630 8.450 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.120 6.155 7.988 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.312 3.838 6.247 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.756 4.827 6.164 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.619 5.213 4.495 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.688 6.521 4.964 1.00 0.00 H new ATOM 487 N HIS A 35 -2.519 4.161 7.047 1.00 0.00 N ATOM 488 CA HIS A 35 -1.495 3.149 7.319 1.00 0.00 C ATOM 489 C HIS A 35 -0.087 3.747 7.244 1.00 0.00 C ATOM 490 O HIS A 35 0.767 3.430 8.074 1.00 0.00 O ATOM 491 CB HIS A 35 -1.617 1.968 6.341 1.00 0.00 C ATOM 492 CG HIS A 35 -1.763 2.374 4.903 1.00 0.00 C ATOM 493 ND1 HIS A 35 -2.974 2.396 4.245 1.00 0.00 N ATOM 494 CD2 HIS A 35 -0.841 2.781 3.999 1.00 0.00 C ATOM 495 CE1 HIS A 35 -2.791 2.802 3.002 1.00 0.00 C ATOM 496 NE2 HIS A 35 -1.505 3.043 2.827 1.00 0.00 N ATOM 0 H HIS A 35 -2.897 4.132 6.100 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.659 2.784 8.333 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.735 1.335 6.441 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.478 1.362 6.625 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.872 2.139 4.655 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.221 2.881 4.169 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.563 2.917 2.255 1.00 0.00 H new ATOM 505 N GLU A 36 0.146 4.607 6.243 1.00 0.00 N ATOM 506 CA GLU A 36 1.446 5.255 6.046 1.00 0.00 C ATOM 507 C GLU A 36 2.595 4.256 6.215 1.00 0.00 C ATOM 508 O GLU A 36 3.308 4.269 7.220 1.00 0.00 O ATOM 509 CB GLU A 36 1.608 6.427 7.018 1.00 0.00 C ATOM 510 CG GLU A 36 2.351 7.612 6.419 1.00 0.00 C ATOM 511 CD GLU A 36 3.587 7.992 7.211 1.00 0.00 C ATOM 512 OE1 GLU A 36 4.502 7.148 7.324 1.00 0.00 O ATOM 513 OE2 GLU A 36 3.642 9.132 7.713 1.00 0.00 O ATOM 0 H GLU A 36 -0.557 4.870 5.553 1.00 0.00 H new ATOM 0 HA GLU A 36 1.482 5.636 5.026 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.622 6.755 7.347 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.142 6.083 7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.640 7.374 5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.679 8.469 6.369 1.00 0.00 H new ATOM 520 N VAL A 37 2.757 3.384 5.222 1.00 0.00 N ATOM 521 CA VAL A 37 3.808 2.368 5.256 1.00 0.00 C ATOM 522 C VAL A 37 4.563 2.306 3.930 1.00 0.00 C ATOM 523 O VAL A 37 3.994 2.562 2.867 1.00 0.00 O ATOM 524 CB VAL A 37 3.227 0.974 5.574 1.00 0.00 C ATOM 525 CG1 VAL A 37 2.775 0.894 7.025 1.00 0.00 C ATOM 526 CG2 VAL A 37 2.076 0.640 4.634 1.00 0.00 C ATOM 0 H VAL A 37 2.175 3.360 4.385 1.00 0.00 H new ATOM 0 HA VAL A 37 4.501 2.655 6.047 1.00 0.00 H new ATOM 0 HB VAL A 37 4.016 0.237 5.422 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.369 -0.098 7.226 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.625 1.078 7.682 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.006 1.645 7.209 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.682 -0.347 4.877 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.287 1.383 4.747 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.434 0.644 3.604 1.00 0.00 H new ATOM 536 N THR A 38 5.849 1.957 4.005 1.00 0.00 N ATOM 537 CA THR A 38 6.692 1.850 2.814 1.00 0.00 C ATOM 538 C THR A 38 6.548 0.471 2.170 1.00 0.00 C ATOM 539 O THR A 38 6.512 -0.547 2.865 1.00 0.00 O ATOM 540 CB THR A 38 8.163 2.124 3.165 1.00 0.00 C ATOM 541 OG1 THR A 38 8.995 1.941 2.031 1.00 0.00 O ATOM 542 CG2 THR A 38 8.701 1.239 4.274 1.00 0.00 C ATOM 0 H THR A 38 6.329 1.744 4.879 1.00 0.00 H new ATOM 0 HA THR A 38 6.361 2.601 2.097 1.00 0.00 H new ATOM 0 HB THR A 38 8.182 3.158 3.510 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.926 2.122 2.276 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.744 1.490 4.466 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.117 1.396 5.181 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.629 0.194 3.973 1.00 0.00 H new ATOM 550 N VAL A 39 6.462 0.447 0.842 1.00 0.00 N ATOM 551 CA VAL A 39 6.318 -0.805 0.105 1.00 0.00 C ATOM 552 C VAL A 39 7.668 -1.313 -0.400 1.00 0.00 C ATOM 553 O VAL A 39 8.407 -0.586 -1.068 1.00 0.00 O ATOM 554 CB VAL A 39 5.346 -0.659 -1.092 1.00 0.00 C ATOM 555 CG1 VAL A 39 3.973 -0.203 -0.619 1.00 0.00 C ATOM 556 CG2 VAL A 39 5.901 0.300 -2.141 1.00 0.00 C ATOM 0 H VAL A 39 6.490 1.281 0.255 1.00 0.00 H new ATOM 0 HA VAL A 39 5.903 -1.530 0.805 1.00 0.00 H new ATOM 0 HB VAL A 39 5.241 -1.639 -1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.306 -0.107 -1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.566 -0.936 0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.062 0.761 -0.119 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.196 0.382 -2.969 1.00 0.00 H new ATOM 0 HG22 VAL A 39 6.050 1.283 -1.693 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.854 -0.078 -2.512 1.00 0.00 H new ATOM 566 N LEU A 40 7.981 -2.568 -0.080 1.00 0.00 N ATOM 567 CA LEU A 40 9.237 -3.176 -0.505 1.00 0.00 C ATOM 568 C LEU A 40 8.991 -4.239 -1.570 1.00 0.00 C ATOM 569 O LEU A 40 8.021 -4.996 -1.493 1.00 0.00 O ATOM 570 CB LEU A 40 9.962 -3.804 0.687 1.00 0.00 C ATOM 571 CG LEU A 40 10.954 -2.882 1.397 1.00 0.00 C ATOM 572 CD1 LEU A 40 10.292 -2.187 2.579 1.00 0.00 C ATOM 573 CD2 LEU A 40 12.176 -3.669 1.848 1.00 0.00 C ATOM 0 H LEU A 40 7.381 -3.181 0.472 1.00 0.00 H new ATOM 0 HA LEU A 40 9.862 -2.389 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.218 -4.139 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.495 -4.691 0.343 1.00 0.00 H new ATOM 0 HG LEU A 40 11.278 -2.115 0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 40 11.015 -1.536 3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.449 -1.592 2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 40 9.937 -2.935 3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 40 12.874 -3.000 2.352 1.00 0.00 H new ATOM 0 HD22 LEU A 40 11.868 -4.457 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 40 12.663 -4.114 0.980 1.00 0.00 H new ATOM 585 N VAL A 41 9.886 -4.304 -2.549 1.00 0.00 N ATOM 586 CA VAL A 41 9.782 -5.283 -3.618 1.00 0.00 C ATOM 587 C VAL A 41 10.751 -6.424 -3.348 1.00 0.00 C ATOM 588 O VAL A 41 11.965 -6.219 -3.287 1.00 0.00 O ATOM 589 CB VAL A 41 10.087 -4.653 -4.999 1.00 0.00 C ATOM 590 CG1 VAL A 41 9.850 -5.656 -6.121 1.00 0.00 C ATOM 591 CG2 VAL A 41 9.248 -3.400 -5.216 1.00 0.00 C ATOM 0 H VAL A 41 10.694 -3.686 -2.622 1.00 0.00 H new ATOM 0 HA VAL A 41 8.758 -5.657 -3.642 1.00 0.00 H new ATOM 0 HB VAL A 41 11.140 -4.370 -5.014 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.072 -5.188 -7.080 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.500 -6.520 -5.980 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.809 -5.979 -6.107 1.00 0.00 H new ATOM 0 HG21 VAL A 41 9.478 -2.973 -6.192 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.190 -3.659 -5.173 1.00 0.00 H new ATOM 0 HG23 VAL A 41 9.475 -2.671 -4.438 1.00 0.00 H new ATOM 601 N ASP A 42 10.207 -7.624 -3.169 1.00 0.00 N ATOM 602 CA ASP A 42 11.023 -8.791 -2.882 1.00 0.00 C ATOM 603 C ASP A 42 11.948 -9.097 -4.053 1.00 0.00 C ATOM 604 O ASP A 42 11.485 -9.350 -5.165 1.00 0.00 O ATOM 605 CB ASP A 42 10.121 -9.993 -2.591 1.00 0.00 C ATOM 606 CG ASP A 42 10.885 -11.303 -2.532 1.00 0.00 C ATOM 607 OD1 ASP A 42 11.399 -11.645 -1.445 1.00 0.00 O ATOM 608 OD2 ASP A 42 10.972 -11.987 -3.575 1.00 0.00 O ATOM 0 H ASP A 42 9.205 -7.810 -3.218 1.00 0.00 H new ATOM 0 HA ASP A 42 11.637 -8.585 -2.005 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.607 -9.835 -1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.353 -10.060 -3.362 1.00 0.00 H new ATOM 613 N GLY A 43 13.251 -9.076 -3.761 1.00 0.00 N ATOM 614 CA GLY A 43 14.295 -9.344 -4.749 1.00 0.00 C ATOM 615 C GLY A 43 13.844 -9.262 -6.199 1.00 0.00 C ATOM 616 O GLY A 43 14.020 -10.214 -6.962 1.00 0.00 O ATOM 0 H GLY A 43 13.611 -8.872 -2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.109 -8.635 -4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.701 -10.339 -4.566 1.00 0.00 H new ATOM 620 N ARG A 44 13.254 -8.127 -6.577 1.00 0.00 N ATOM 621 CA ARG A 44 12.769 -7.934 -7.940 1.00 0.00 C ATOM 622 C ARG A 44 13.223 -6.590 -8.508 1.00 0.00 C ATOM 623 O ARG A 44 12.893 -5.535 -7.961 1.00 0.00 O ATOM 624 CB ARG A 44 11.243 -8.026 -7.978 1.00 0.00 C ATOM 625 CG ARG A 44 10.730 -9.356 -8.499 1.00 0.00 C ATOM 626 CD ARG A 44 9.522 -9.835 -7.714 1.00 0.00 C ATOM 627 NE ARG A 44 9.440 -11.296 -7.679 1.00 0.00 N ATOM 628 CZ ARG A 44 9.035 -12.051 -8.706 1.00 0.00 C ATOM 629 NH1 ARG A 44 8.678 -11.489 -9.860 1.00 0.00 N ATOM 630 NH2 ARG A 44 8.991 -13.374 -8.580 1.00 0.00 N ATOM 0 H ARG A 44 13.102 -7.330 -5.958 1.00 0.00 H new ATOM 0 HA ARG A 44 13.193 -8.725 -8.559 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.852 -7.863 -6.974 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.854 -7.224 -8.606 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.465 -9.257 -9.552 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.523 -10.101 -8.439 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.574 -9.450 -6.696 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.614 -9.431 -8.162 1.00 0.00 H new ATOM 0 HE ARG A 44 9.709 -11.769 -6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.712 -10.475 -9.966 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.370 -12.073 -10.638 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.266 -13.812 -7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.682 -13.951 -9.363 1.00 0.00 H new ATOM 644 N PRO A 45 13.977 -6.612 -9.625 1.00 0.00 N ATOM 645 CA PRO A 45 14.470 -5.398 -10.279 1.00 0.00 C ATOM 646 C PRO A 45 13.429 -4.780 -11.218 1.00 0.00 C ATOM 647 O PRO A 45 13.706 -4.544 -12.396 1.00 0.00 O ATOM 648 CB PRO A 45 15.674 -5.915 -11.065 1.00 0.00 C ATOM 649 CG PRO A 45 15.300 -7.308 -11.445 1.00 0.00 C ATOM 650 CD PRO A 45 14.408 -7.831 -10.345 1.00 0.00 C ATOM 0 HA PRO A 45 14.707 -4.604 -9.571 1.00 0.00 H new ATOM 0 HB2 PRO A 45 15.867 -5.301 -11.945 1.00 0.00 H new ATOM 0 HB3 PRO A 45 16.580 -5.898 -10.460 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.782 -7.322 -12.404 1.00 0.00 H new ATOM 0 HG3 PRO A 45 16.187 -7.931 -11.553 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.556 -8.379 -10.748 1.00 0.00 H new ATOM 0 HD3 PRO A 45 14.944 -8.515 -9.687 1.00 0.00 H new ATOM 658 N VAL A 46 12.227 -4.531 -10.688 1.00 0.00 N ATOM 659 CA VAL A 46 11.133 -3.951 -11.467 1.00 0.00 C ATOM 660 C VAL A 46 10.735 -4.868 -12.627 1.00 0.00 C ATOM 661 O VAL A 46 11.289 -4.770 -13.724 1.00 0.00 O ATOM 662 CB VAL A 46 11.496 -2.556 -12.022 1.00 0.00 C ATOM 663 CG1 VAL A 46 10.276 -1.897 -12.655 1.00 0.00 C ATOM 664 CG2 VAL A 46 12.080 -1.674 -10.925 1.00 0.00 C ATOM 0 H VAL A 46 11.988 -4.724 -9.715 1.00 0.00 H new ATOM 0 HA VAL A 46 10.289 -3.843 -10.785 1.00 0.00 H new ATOM 0 HB VAL A 46 12.255 -2.682 -12.794 1.00 0.00 H new ATOM 0 HG11 VAL A 46 10.552 -0.915 -13.040 1.00 0.00 H new ATOM 0 HG12 VAL A 46 9.910 -2.518 -13.473 1.00 0.00 H new ATOM 0 HG13 VAL A 46 9.493 -1.786 -11.905 1.00 0.00 H new ATOM 0 HG21 VAL A 46 12.329 -0.696 -11.338 1.00 0.00 H new ATOM 0 HG22 VAL A 46 11.348 -1.555 -10.126 1.00 0.00 H new ATOM 0 HG23 VAL A 46 12.981 -2.139 -10.526 1.00 0.00 H new ATOM 674 N PRO A 47 9.769 -5.780 -12.389 1.00 0.00 N ATOM 675 CA PRO A 47 9.292 -6.729 -13.406 1.00 0.00 C ATOM 676 C PRO A 47 8.863 -6.043 -14.704 1.00 0.00 C ATOM 677 O PRO A 47 7.724 -5.590 -14.835 1.00 0.00 O ATOM 678 CB PRO A 47 8.092 -7.402 -12.731 1.00 0.00 C ATOM 679 CG PRO A 47 8.357 -7.271 -11.273 1.00 0.00 C ATOM 680 CD PRO A 47 9.070 -5.960 -11.102 1.00 0.00 C ATOM 0 HA PRO A 47 10.076 -7.424 -13.707 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.157 -6.915 -13.009 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.007 -8.448 -13.026 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.428 -7.288 -10.704 1.00 0.00 H new ATOM 0 HG3 PRO A 47 8.968 -8.098 -10.911 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.372 -5.146 -10.906 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.769 -5.989 -10.266 1.00 0.00 H new ATOM 688 N GLU A 48 9.788 -5.974 -15.659 1.00 0.00 N ATOM 689 CA GLU A 48 9.523 -5.348 -16.953 1.00 0.00 C ATOM 690 C GLU A 48 8.471 -6.135 -17.742 1.00 0.00 C ATOM 691 O GLU A 48 7.723 -5.559 -18.533 1.00 0.00 O ATOM 692 CB GLU A 48 10.819 -5.243 -17.764 1.00 0.00 C ATOM 693 CG GLU A 48 10.660 -4.512 -19.089 1.00 0.00 C ATOM 694 CD GLU A 48 11.672 -3.396 -19.268 1.00 0.00 C ATOM 695 OE1 GLU A 48 11.490 -2.324 -18.652 1.00 0.00 O ATOM 696 OE2 GLU A 48 12.645 -3.593 -20.026 1.00 0.00 O ATOM 0 H GLU A 48 10.733 -6.346 -15.560 1.00 0.00 H new ATOM 0 HA GLU A 48 9.133 -4.347 -16.771 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.570 -4.729 -17.165 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.197 -6.247 -17.957 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.763 -5.225 -19.907 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.654 -4.098 -19.152 1.00 0.00 H new ATOM 703 N ASP A 49 8.416 -7.451 -17.519 1.00 0.00 N ATOM 704 CA ASP A 49 7.455 -8.313 -18.208 1.00 0.00 C ATOM 705 C ASP A 49 6.130 -8.418 -17.438 1.00 0.00 C ATOM 706 O ASP A 49 5.339 -9.335 -17.679 1.00 0.00 O ATOM 707 CB ASP A 49 8.054 -9.709 -18.413 1.00 0.00 C ATOM 708 CG ASP A 49 7.891 -10.207 -19.836 1.00 0.00 C ATOM 709 OD1 ASP A 49 8.442 -9.566 -20.757 1.00 0.00 O ATOM 710 OD2 ASP A 49 7.212 -11.236 -20.031 1.00 0.00 O ATOM 0 H ASP A 49 9.027 -7.942 -16.866 1.00 0.00 H new ATOM 0 HA ASP A 49 7.241 -7.862 -19.177 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.114 -9.687 -18.158 1.00 0.00 H new ATOM 0 HB3 ASP A 49 7.576 -10.410 -17.729 1.00 0.00 H new ATOM 715 N GLN A 50 5.886 -7.479 -16.522 1.00 0.00 N ATOM 716 CA GLN A 50 4.659 -7.475 -15.733 1.00 0.00 C ATOM 717 C GLN A 50 3.818 -6.240 -16.048 1.00 0.00 C ATOM 718 O GLN A 50 4.080 -5.151 -15.534 1.00 0.00 O ATOM 719 CB GLN A 50 4.991 -7.522 -14.240 1.00 0.00 C ATOM 720 CG GLN A 50 3.859 -8.062 -13.380 1.00 0.00 C ATOM 721 CD GLN A 50 4.346 -8.975 -12.267 1.00 0.00 C ATOM 722 OE1 GLN A 50 5.497 -9.414 -12.261 1.00 0.00 O ATOM 723 NE2 GLN A 50 3.467 -9.268 -11.316 1.00 0.00 N ATOM 0 H GLN A 50 6.524 -6.712 -16.310 1.00 0.00 H new ATOM 0 HA GLN A 50 4.080 -8.361 -15.994 1.00 0.00 H new ATOM 0 HB2 GLN A 50 5.875 -8.142 -14.093 1.00 0.00 H new ATOM 0 HB3 GLN A 50 5.246 -6.518 -13.901 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.310 -7.227 -12.944 1.00 0.00 H new ATOM 0 HG3 GLN A 50 3.159 -8.609 -14.011 1.00 0.00 H new ATOM 0 HE21 GLN A 50 2.523 -8.884 -11.358 1.00 0.00 H new ATOM 0 HE22 GLN A 50 3.736 -9.877 -10.543 1.00 0.00 H new ATOM 732 N SER A 51 2.803 -6.420 -16.893 1.00 0.00 N ATOM 733 CA SER A 51 1.915 -5.321 -17.276 1.00 0.00 C ATOM 734 C SER A 51 0.629 -5.338 -16.442 1.00 0.00 C ATOM 735 O SER A 51 -0.447 -4.993 -16.937 1.00 0.00 O ATOM 736 CB SER A 51 1.576 -5.404 -18.773 1.00 0.00 C ATOM 737 OG SER A 51 2.658 -5.944 -19.518 1.00 0.00 O ATOM 0 H SER A 51 2.575 -7.315 -17.325 1.00 0.00 H new ATOM 0 HA SER A 51 2.436 -4.383 -17.083 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.690 -6.023 -18.914 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.333 -4.410 -19.149 1.00 0.00 H new ATOM 0 HG SER A 51 2.413 -5.987 -20.466 1.00 0.00 H new ATOM 743 N VAL A 52 0.749 -5.736 -15.174 1.00 0.00 N ATOM 744 CA VAL A 52 -0.395 -5.799 -14.269 1.00 0.00 C ATOM 745 C VAL A 52 -0.737 -4.419 -13.706 1.00 0.00 C ATOM 746 O VAL A 52 -0.055 -3.433 -13.992 1.00 0.00 O ATOM 747 CB VAL A 52 -0.131 -6.765 -13.092 1.00 0.00 C ATOM 748 CG1 VAL A 52 0.108 -8.181 -13.603 1.00 0.00 C ATOM 749 CG2 VAL A 52 1.047 -6.279 -12.252 1.00 0.00 C ATOM 0 H VAL A 52 1.633 -6.020 -14.751 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.236 -6.168 -14.856 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.015 -6.782 -12.454 1.00 0.00 H new ATOM 0 HG11 VAL A 52 0.292 -8.846 -12.759 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.770 -8.523 -14.150 1.00 0.00 H new ATOM 0 HG13 VAL A 52 0.974 -8.187 -14.266 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.217 -6.972 -11.428 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.941 -6.228 -12.874 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.826 -5.289 -11.853 1.00 0.00 H new ATOM 759 N GLU A 53 -1.793 -4.366 -12.897 1.00 0.00 N ATOM 760 CA GLU A 53 -2.229 -3.115 -12.277 1.00 0.00 C ATOM 761 C GLU A 53 -1.756 -3.021 -10.822 1.00 0.00 C ATOM 762 O GLU A 53 -1.493 -1.926 -10.319 1.00 0.00 O ATOM 763 CB GLU A 53 -3.758 -2.978 -12.348 1.00 0.00 C ATOM 764 CG GLU A 53 -4.523 -4.162 -11.758 1.00 0.00 C ATOM 765 CD GLU A 53 -5.748 -3.744 -10.957 1.00 0.00 C ATOM 766 OE1 GLU A 53 -6.433 -2.783 -11.368 1.00 0.00 O ATOM 767 OE2 GLU A 53 -6.026 -4.389 -9.924 1.00 0.00 O ATOM 0 H GLU A 53 -2.364 -5.176 -12.655 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.777 -2.295 -12.835 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.055 -2.070 -11.822 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.052 -2.853 -13.390 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.834 -4.825 -12.566 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.854 -4.735 -11.115 1.00 0.00 H new ATOM 774 N VAL A 54 -1.648 -4.175 -10.151 1.00 0.00 N ATOM 775 CA VAL A 54 -1.207 -4.221 -8.757 1.00 0.00 C ATOM 776 C VAL A 54 -0.084 -5.235 -8.558 1.00 0.00 C ATOM 777 O VAL A 54 0.111 -6.135 -9.377 1.00 0.00 O ATOM 778 CB VAL A 54 -2.368 -4.580 -7.808 1.00 0.00 C ATOM 779 CG1 VAL A 54 -3.466 -3.538 -7.893 1.00 0.00 C ATOM 780 CG2 VAL A 54 -2.921 -5.967 -8.113 1.00 0.00 C ATOM 0 H VAL A 54 -1.861 -5.088 -10.554 1.00 0.00 H new ATOM 0 HA VAL A 54 -0.840 -3.223 -8.518 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.978 -4.592 -6.790 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.277 -3.808 -7.217 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.066 -2.564 -7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.845 -3.492 -8.914 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.738 -6.192 -7.428 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.290 -5.994 -9.138 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.131 -6.708 -7.991 1.00 0.00 H new ATOM 790 N ASP A 55 0.640 -5.089 -7.448 1.00 0.00 N ATOM 791 CA ASP A 55 1.739 -5.991 -7.115 1.00 0.00 C ATOM 792 C ASP A 55 1.783 -6.251 -5.610 1.00 0.00 C ATOM 793 O ASP A 55 1.281 -5.452 -4.819 1.00 0.00 O ATOM 794 CB ASP A 55 3.072 -5.397 -7.585 1.00 0.00 C ATOM 795 CG ASP A 55 3.191 -5.357 -9.098 1.00 0.00 C ATOM 796 OD1 ASP A 55 3.553 -6.394 -9.694 1.00 0.00 O ATOM 797 OD2 ASP A 55 2.919 -4.289 -9.687 1.00 0.00 O ATOM 0 H ASP A 55 0.483 -4.350 -6.762 1.00 0.00 H new ATOM 0 HA ASP A 55 1.574 -6.939 -7.626 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.175 -4.387 -7.189 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.893 -5.985 -7.175 1.00 0.00 H new ATOM 802 N ARG A 56 2.392 -7.371 -5.218 1.00 0.00 N ATOM 803 CA ARG A 56 2.498 -7.731 -3.804 1.00 0.00 C ATOM 804 C ARG A 56 3.833 -7.258 -3.230 1.00 0.00 C ATOM 805 O ARG A 56 4.896 -7.572 -3.763 1.00 0.00 O ATOM 806 CB ARG A 56 2.361 -9.247 -3.619 1.00 0.00 C ATOM 807 CG ARG A 56 2.319 -9.681 -2.159 1.00 0.00 C ATOM 808 CD ARG A 56 2.055 -11.171 -2.025 1.00 0.00 C ATOM 809 NE ARG A 56 0.676 -11.454 -1.623 1.00 0.00 N ATOM 810 CZ ARG A 56 0.233 -11.398 -0.361 1.00 0.00 C ATOM 811 NH1 ARG A 56 1.052 -11.059 0.632 1.00 0.00 N ATOM 812 NH2 ARG A 56 -1.039 -11.681 -0.095 1.00 0.00 N ATOM 0 H ARG A 56 2.818 -8.042 -5.857 1.00 0.00 H new ATOM 0 HA ARG A 56 1.687 -7.238 -3.268 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.452 -9.585 -4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.197 -9.742 -4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.266 -9.434 -1.678 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.541 -9.125 -1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 56 2.263 -11.662 -2.976 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.740 -11.595 -1.291 1.00 0.00 H new ATOM 0 HE ARG A 56 0.010 -11.710 -2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 56 2.028 -10.839 0.435 1.00 0.00 H new ATOM 0 HH12 ARG A 56 0.703 -11.020 1.590 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.673 -11.940 -0.851 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -1.381 -11.640 0.865 1.00 0.00 H new ATOM 826 N VAL A 57 3.758 -6.490 -2.145 1.00 0.00 N ATOM 827 CA VAL A 57 4.948 -5.946 -1.489 1.00 0.00 C ATOM 828 C VAL A 57 4.882 -6.132 0.029 1.00 0.00 C ATOM 829 O VAL A 57 3.830 -6.467 0.574 1.00 0.00 O ATOM 830 CB VAL A 57 5.121 -4.442 -1.807 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.528 -4.246 -3.260 1.00 0.00 C ATOM 832 CG2 VAL A 57 3.844 -3.671 -1.495 1.00 0.00 C ATOM 0 H VAL A 57 2.879 -6.228 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 57 5.804 -6.497 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 57 5.916 -4.049 -1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.645 -3.182 -3.465 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.473 -4.757 -3.445 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.758 -4.659 -3.912 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.990 -2.616 -1.727 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.025 -4.065 -2.097 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.602 -3.780 -0.438 1.00 0.00 H new ATOM 842 N LYS A 58 6.008 -5.906 0.707 1.00 0.00 N ATOM 843 CA LYS A 58 6.068 -6.036 2.166 1.00 0.00 C ATOM 844 C LYS A 58 6.266 -4.669 2.814 1.00 0.00 C ATOM 845 O LYS A 58 7.031 -3.841 2.313 1.00 0.00 O ATOM 846 CB LYS A 58 7.190 -6.991 2.595 1.00 0.00 C ATOM 847 CG LYS A 58 8.429 -6.939 1.714 1.00 0.00 C ATOM 848 CD LYS A 58 9.349 -8.124 1.967 1.00 0.00 C ATOM 849 CE LYS A 58 9.028 -9.290 1.041 1.00 0.00 C ATOM 850 NZ LYS A 58 7.710 -9.916 1.356 1.00 0.00 N ATOM 0 H LYS A 58 6.889 -5.633 0.272 1.00 0.00 H new ATOM 0 HA LYS A 58 5.120 -6.455 2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.478 -6.757 3.620 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.803 -8.010 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.130 -6.928 0.666 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.970 -6.012 1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.385 -7.818 1.823 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.253 -8.445 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.025 -8.941 0.008 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.813 -10.042 1.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.665 -10.863 0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.601 -9.996 2.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.945 -9.326 0.972 1.00 0.00 H new ATOM 864 N VAL A 59 5.570 -4.437 3.925 1.00 0.00 N ATOM 865 CA VAL A 59 5.666 -3.166 4.640 1.00 0.00 C ATOM 866 C VAL A 59 6.496 -3.299 5.913 1.00 0.00 C ATOM 867 O VAL A 59 6.413 -4.306 6.621 1.00 0.00 O ATOM 868 CB VAL A 59 4.273 -2.600 5.002 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.613 -1.983 3.778 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.381 -3.674 5.614 1.00 0.00 C ATOM 0 H VAL A 59 4.934 -5.112 4.349 1.00 0.00 H new ATOM 0 HA VAL A 59 6.161 -2.473 3.960 1.00 0.00 H new ATOM 0 HB VAL A 59 4.412 -1.819 5.750 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.634 -1.590 4.052 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.236 -1.173 3.398 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.496 -2.743 3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.409 -3.245 5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.250 -4.488 4.901 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.845 -4.059 6.522 1.00 0.00 H new ATOM 880 N LEU A 60 7.297 -2.273 6.195 1.00 0.00 N ATOM 881 CA LEU A 60 8.151 -2.263 7.381 1.00 0.00 C ATOM 882 C LEU A 60 7.587 -1.330 8.451 1.00 0.00 C ATOM 883 O LEU A 60 7.161 -0.213 8.151 1.00 0.00 O ATOM 884 CB LEU A 60 9.573 -1.838 7.004 1.00 0.00 C ATOM 885 CG LEU A 60 10.685 -2.451 7.860 1.00 0.00 C ATOM 886 CD1 LEU A 60 10.815 -3.944 7.584 1.00 0.00 C ATOM 887 CD2 LEU A 60 12.008 -1.742 7.598 1.00 0.00 C ATOM 0 H LEU A 60 7.372 -1.436 5.617 1.00 0.00 H new ATOM 0 HA LEU A 60 8.180 -3.273 7.790 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.750 -2.104 5.962 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.641 -0.752 7.072 1.00 0.00 H new ATOM 0 HG LEU A 60 10.423 -2.320 8.910 1.00 0.00 H new ATOM 0 HD11 LEU A 60 11.610 -4.360 8.202 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.874 -4.441 7.820 1.00 0.00 H new ATOM 0 HD13 LEU A 60 11.054 -4.100 6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 60 12.789 -2.189 8.214 1.00 0.00 H new ATOM 0 HD22 LEU A 60 12.273 -1.844 6.546 1.00 0.00 H new ATOM 0 HD23 LEU A 60 11.910 -0.685 7.847 1.00 0.00 H new ATOM 899 N ARG A 61 7.589 -1.796 9.701 1.00 0.00 N ATOM 900 CA ARG A 61 7.078 -1.005 10.821 1.00 0.00 C ATOM 901 C ARG A 61 8.056 0.107 11.206 1.00 0.00 C ATOM 902 O ARG A 61 7.812 1.281 10.922 1.00 0.00 O ATOM 903 CB ARG A 61 6.802 -1.908 12.030 1.00 0.00 C ATOM 904 CG ARG A 61 5.367 -2.406 12.103 1.00 0.00 C ATOM 905 CD ARG A 61 5.254 -3.666 12.950 1.00 0.00 C ATOM 906 NE ARG A 61 4.274 -3.517 14.029 1.00 0.00 N ATOM 907 CZ ARG A 61 4.516 -2.884 15.182 1.00 0.00 C ATOM 908 NH1 ARG A 61 5.702 -2.324 15.412 1.00 0.00 N ATOM 909 NH2 ARG A 61 3.565 -2.811 16.110 1.00 0.00 N ATOM 0 H ARG A 61 7.939 -2.718 9.963 1.00 0.00 H new ATOM 0 HA ARG A 61 6.144 -0.540 10.504 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.474 -2.766 11.993 1.00 0.00 H new ATOM 0 HB3 ARG A 61 7.034 -1.360 12.943 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.732 -1.626 12.523 1.00 0.00 H new ATOM 0 HG3 ARG A 61 5.000 -2.609 11.097 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.969 -4.505 12.315 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.228 -3.905 13.376 1.00 0.00 H new ATOM 0 HE ARG A 61 3.348 -3.922 13.892 1.00 0.00 H new ATOM 0 HH11 ARG A 61 6.436 -2.376 14.706 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.877 -1.843 16.295 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.654 -3.237 15.941 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.747 -2.329 16.990 1.00 0.00 H new ATOM 923 N LEU A 62 9.162 -0.268 11.853 1.00 0.00 N ATOM 924 CA LEU A 62 10.172 0.701 12.277 1.00 0.00 C ATOM 925 C LEU A 62 11.262 0.859 11.218 1.00 0.00 C ATOM 926 O LEU A 62 11.566 -0.082 10.481 1.00 0.00 O ATOM 927 CB LEU A 62 10.798 0.272 13.608 1.00 0.00 C ATOM 928 CG LEU A 62 11.709 1.314 14.267 1.00 0.00 C ATOM 929 CD1 LEU A 62 10.887 2.439 14.876 1.00 0.00 C ATOM 930 CD2 LEU A 62 12.592 0.659 15.320 1.00 0.00 C ATOM 0 H LEU A 62 9.380 -1.235 12.094 1.00 0.00 H new ATOM 0 HA LEU A 62 9.677 1.663 12.408 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.997 0.021 14.304 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.374 -0.639 13.443 1.00 0.00 H new ATOM 0 HG LEU A 62 12.352 1.743 13.499 1.00 0.00 H new ATOM 0 HD11 LEU A 62 11.553 3.167 15.338 1.00 0.00 H new ATOM 0 HD12 LEU A 62 10.302 2.926 14.096 1.00 0.00 H new ATOM 0 HD13 LEU A 62 10.215 2.031 15.631 1.00 0.00 H new ATOM 0 HD21 LEU A 62 13.232 1.413 15.778 1.00 0.00 H new ATOM 0 HD22 LEU A 62 11.966 0.201 16.086 1.00 0.00 H new ATOM 0 HD23 LEU A 62 13.211 -0.106 14.851 1.00 0.00 H new ATOM 942 N ILE A 63 11.844 2.056 11.151 1.00 0.00 N ATOM 943 CA ILE A 63 12.900 2.344 10.186 1.00 0.00 C ATOM 944 C ILE A 63 13.745 3.539 10.628 1.00 0.00 C ATOM 945 O ILE A 63 13.234 4.501 11.205 1.00 0.00 O ATOM 946 CB ILE A 63 12.311 2.607 8.776 1.00 0.00 C ATOM 947 CG1 ILE A 63 13.426 2.742 7.728 1.00 0.00 C ATOM 948 CG2 ILE A 63 11.410 3.838 8.782 1.00 0.00 C ATOM 949 CD1 ILE A 63 14.014 4.136 7.617 1.00 0.00 C ATOM 0 H ILE A 63 11.601 2.841 11.755 1.00 0.00 H new ATOM 0 HA ILE A 63 13.542 1.465 10.138 1.00 0.00 H new ATOM 0 HB ILE A 63 11.700 1.747 8.502 1.00 0.00 H new ATOM 0 HG12 ILE A 63 14.225 2.042 7.973 1.00 0.00 H new ATOM 0 HG13 ILE A 63 13.032 2.448 6.755 1.00 0.00 H new ATOM 0 HG21 ILE A 63 11.010 4.001 7.781 1.00 0.00 H new ATOM 0 HG22 ILE A 63 10.588 3.684 9.481 1.00 0.00 H new ATOM 0 HG23 ILE A 63 11.988 4.710 9.088 1.00 0.00 H new ATOM 0 HD11 ILE A 63 14.793 4.143 6.855 1.00 0.00 H new ATOM 0 HD12 ILE A 63 13.230 4.841 7.340 1.00 0.00 H new ATOM 0 HD13 ILE A 63 14.442 4.428 8.576 1.00 0.00 H new ATOM 961 N LYS A 64 15.045 3.468 10.346 1.00 0.00 N ATOM 962 CA LYS A 64 15.980 4.535 10.705 1.00 0.00 C ATOM 963 C LYS A 64 16.813 4.962 9.497 1.00 0.00 C ATOM 964 O LYS A 64 16.940 6.152 9.209 1.00 0.00 O ATOM 965 CB LYS A 64 16.905 4.085 11.839 1.00 0.00 C ATOM 966 CG LYS A 64 16.685 4.840 13.139 1.00 0.00 C ATOM 967 CD LYS A 64 17.929 4.824 14.015 1.00 0.00 C ATOM 968 CE LYS A 64 17.852 5.879 15.110 1.00 0.00 C ATOM 969 NZ LYS A 64 19.201 6.272 15.603 1.00 0.00 N ATOM 0 H LYS A 64 15.477 2.678 9.867 1.00 0.00 H new ATOM 0 HA LYS A 64 15.394 5.389 11.044 1.00 0.00 H new ATOM 0 HB2 LYS A 64 16.756 3.020 12.017 1.00 0.00 H new ATOM 0 HB3 LYS A 64 17.941 4.214 11.525 1.00 0.00 H new ATOM 0 HG2 LYS A 64 16.408 5.871 12.919 1.00 0.00 H new ATOM 0 HG3 LYS A 64 15.851 4.395 13.682 1.00 0.00 H new ATOM 0 HD2 LYS A 64 18.046 3.838 14.465 1.00 0.00 H new ATOM 0 HD3 LYS A 64 18.811 5.000 13.400 1.00 0.00 H new ATOM 0 HE2 LYS A 64 17.335 6.760 14.729 1.00 0.00 H new ATOM 0 HE3 LYS A 64 17.260 5.496 15.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 19.103 6.992 16.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 19.686 5.437 15.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 19.758 6.662 14.816 1.00 0.00 H new ATOM 983 N GLY A 65 17.374 3.978 8.796 1.00 0.00 N ATOM 984 CA GLY A 65 18.188 4.261 7.627 1.00 0.00 C ATOM 985 C GLY A 65 18.824 3.008 7.055 1.00 0.00 C ATOM 986 O GLY A 65 18.557 2.634 5.909 1.00 0.00 O ATOM 0 H GLY A 65 17.278 2.987 9.019 1.00 0.00 H new ATOM 0 HA2 GLY A 65 17.572 4.735 6.863 1.00 0.00 H new ATOM 0 HA3 GLY A 65 18.969 4.973 7.894 1.00 0.00 H new ATOM 990 N GLY A 66 19.669 2.361 7.860 1.00 0.00 N ATOM 991 CA GLY A 66 20.343 1.149 7.427 1.00 0.00 C ATOM 992 C GLY A 66 21.608 1.423 6.632 1.00 0.00 C ATOM 993 O GLY A 66 21.737 2.536 6.077 1.00 0.00 O ATOM 0 H GLY A 66 19.898 2.659 8.808 1.00 0.00 H new ATOM 0 HA2 GLY A 66 20.593 0.547 8.301 1.00 0.00 H new ATOM 0 HA3 GLY A 66 19.659 0.558 6.818 1.00 0.00 H new TER 997 GLY A 66