USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 354 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 25 LYS NZ :NH3+ -161:sc= 0.12 (180deg=0) USER MOD Set 1.2: A 28 THR OG1 : rot -10:sc= -0.784 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -120:sc= 0.00207 (180deg=-3.12!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 169:sc= -0.344 (180deg=-0.601) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -149:sc= 0.487 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc=-0.00978 X(o=-0.0098,f=-0.3) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 157:sc= 1.16 (180deg=0.706) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.313 -6.240 0.627 1.00 0.00 N ATOM 2 CA MET A 1 -7.410 -7.632 1.032 1.00 0.00 C ATOM 3 C MET A 1 -6.021 -8.240 1.243 1.00 0.00 C ATOM 4 O MET A 1 -5.443 -8.810 0.320 1.00 0.00 O ATOM 5 CB MET A 1 -8.157 -8.426 -0.042 1.00 0.00 C ATOM 6 CG MET A 1 -7.387 -8.419 -1.364 1.00 0.00 C ATOM 7 SD MET A 1 -8.515 -8.186 -2.727 1.00 0.00 S ATOM 8 CE MET A 1 -8.970 -9.882 -3.046 1.00 0.00 C ATOM 0 H1 MET A 1 -7.798 -5.641 1.325 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.312 -5.964 0.570 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.759 -6.117 -0.304 1.00 0.00 H new ATOM 0 HA MET A 1 -7.954 -7.679 1.975 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.301 -9.453 0.294 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.148 -7.998 -0.192 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.643 -7.622 -1.357 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.847 -9.358 -1.485 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.676 -9.919 -3.876 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.079 -10.456 -3.302 1.00 0.00 H new ATOM 0 HE3 MET A 1 -9.433 -10.308 -2.156 1.00 0.00 H new ATOM 18 N LYS A 2 -5.527 -8.096 2.464 1.00 0.00 N ATOM 19 CA LYS A 2 -4.218 -8.624 2.808 1.00 0.00 C ATOM 20 C LYS A 2 -3.144 -7.850 2.042 1.00 0.00 C ATOM 21 O LYS A 2 -3.457 -6.940 1.276 1.00 0.00 O ATOM 22 CB LYS A 2 -4.171 -10.135 2.575 1.00 0.00 C ATOM 23 CG LYS A 2 -4.922 -10.884 3.678 1.00 0.00 C ATOM 24 CD LYS A 2 -5.561 -12.163 3.136 1.00 0.00 C ATOM 25 CE LYS A 2 -7.088 -12.059 3.144 1.00 0.00 C ATOM 26 NZ LYS A 2 -7.682 -13.216 3.850 1.00 0.00 N ATOM 0 H LYS A 2 -6.010 -7.621 3.227 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.017 -8.483 3.870 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.611 -10.371 1.606 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.134 -10.470 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.235 -11.131 4.487 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.693 -10.239 4.100 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.211 -12.347 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.248 -13.015 3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.393 -11.133 3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.461 -12.019 2.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.718 -13.130 3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.406 -14.096 3.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.340 -13.237 4.832 1.00 0.00 H new ATOM 39 N LYS A 3 -1.899 -8.240 2.275 1.00 0.00 N ATOM 40 CA LYS A 3 -0.776 -7.594 1.616 1.00 0.00 C ATOM 41 C LYS A 3 -1.198 -7.156 0.212 1.00 0.00 C ATOM 42 O LYS A 3 -1.717 -7.959 -0.563 1.00 0.00 O ATOM 43 CB LYS A 3 0.452 -8.506 1.633 1.00 0.00 C ATOM 44 CG LYS A 3 0.954 -8.722 3.062 1.00 0.00 C ATOM 45 CD LYS A 3 1.648 -7.467 3.595 1.00 0.00 C ATOM 46 CE LYS A 3 3.037 -7.799 4.145 1.00 0.00 C ATOM 47 NZ LYS A 3 3.142 -7.398 5.565 1.00 0.00 N ATOM 0 H LYS A 3 -1.643 -8.995 2.911 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.483 -6.694 2.157 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.202 -9.467 1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.245 -8.066 1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.117 -8.982 3.710 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.647 -9.563 3.084 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.736 -6.729 2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.040 -7.017 4.380 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.227 -8.868 4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.799 -7.285 3.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.013 -7.793 5.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.168 -6.360 5.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.319 -7.758 6.089 1.00 0.00 H new ATOM 60 N TYR A 4 -0.959 -5.885 -0.074 1.00 0.00 N ATOM 61 CA TYR A 4 -1.307 -5.331 -1.371 1.00 0.00 C ATOM 62 C TYR A 4 -0.060 -4.848 -2.114 1.00 0.00 C ATOM 63 O TYR A 4 1.061 -5.057 -1.653 1.00 0.00 O ATOM 64 CB TYR A 4 -2.214 -4.132 -1.088 1.00 0.00 C ATOM 65 CG TYR A 4 -2.888 -4.172 0.285 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.172 -3.833 1.415 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.212 -4.546 0.393 1.00 0.00 C ATOM 68 CE1 TYR A 4 -2.806 -3.871 2.707 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.846 -4.583 1.685 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.112 -4.244 2.778 1.00 0.00 C ATOM 71 OH TYR A 4 -4.711 -4.279 3.999 1.00 0.00 O ATOM 0 H TYR A 4 -0.528 -5.222 0.571 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.791 -6.084 -1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.625 -3.218 -1.166 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.984 -4.082 -1.858 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.136 -3.539 1.330 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.772 -4.811 -0.491 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.257 -3.609 3.600 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.881 -4.874 1.784 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.644 -4.562 3.898 1.00 0.00 H new ATOM 81 N VAL A 5 -0.297 -4.212 -3.252 1.00 0.00 N ATOM 82 CA VAL A 5 0.794 -3.698 -4.063 1.00 0.00 C ATOM 83 C VAL A 5 0.294 -2.509 -4.886 1.00 0.00 C ATOM 84 O VAL A 5 -0.867 -2.472 -5.289 1.00 0.00 O ATOM 85 CB VAL A 5 1.378 -4.818 -4.925 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.611 -4.955 -6.241 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.870 -4.592 -5.180 1.00 0.00 C ATOM 0 H VAL A 5 -1.228 -4.041 -3.632 1.00 0.00 H new ATOM 0 HA VAL A 5 1.605 -3.338 -3.430 1.00 0.00 H new ATOM 0 HB VAL A 5 1.270 -5.754 -4.376 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.047 -5.758 -6.834 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.434 -5.185 -6.031 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.672 -4.019 -6.797 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.261 -5.402 -5.795 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.011 -3.643 -5.697 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.402 -4.569 -4.229 1.00 0.00 H new ATOM 97 N CYS A 6 1.197 -1.565 -5.112 1.00 0.00 N ATOM 98 CA CYS A 6 0.863 -0.378 -5.880 1.00 0.00 C ATOM 99 C CYS A 6 0.054 -0.811 -7.105 1.00 0.00 C ATOM 100 O CYS A 6 -1.046 -0.310 -7.336 1.00 0.00 O ATOM 101 CB CYS A 6 2.112 0.413 -6.272 1.00 0.00 C ATOM 102 SG CYS A 6 1.847 1.671 -7.574 1.00 0.00 S ATOM 0 H CYS A 6 2.160 -1.599 -4.776 1.00 0.00 H new ATOM 0 HA CYS A 6 0.263 0.297 -5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.505 0.907 -5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.876 -0.286 -6.612 1.00 0.00 H new ATOM 107 N THR A 7 0.630 -1.736 -7.858 1.00 0.00 N ATOM 108 CA THR A 7 -0.024 -2.241 -9.053 1.00 0.00 C ATOM 109 C THR A 7 0.171 -1.270 -10.219 1.00 0.00 C ATOM 110 O THR A 7 -0.516 -1.368 -11.235 1.00 0.00 O ATOM 111 CB THR A 7 -1.494 -2.498 -8.716 1.00 0.00 C ATOM 112 OG1 THR A 7 -1.822 -3.669 -9.458 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.422 -1.423 -9.286 1.00 0.00 C ATOM 0 H THR A 7 1.542 -2.149 -7.664 1.00 0.00 H new ATOM 0 HA THR A 7 0.419 -3.183 -9.377 1.00 0.00 H new ATOM 0 HB THR A 7 -1.615 -2.545 -7.634 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.759 -3.907 -9.296 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.453 -1.653 -9.018 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.149 -0.451 -8.875 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.326 -1.398 -10.371 1.00 0.00 H new ATOM 121 N VAL A 8 1.111 -0.355 -10.034 1.00 0.00 N ATOM 122 CA VAL A 8 1.405 0.634 -11.057 1.00 0.00 C ATOM 123 C VAL A 8 2.914 0.669 -11.308 1.00 0.00 C ATOM 124 O VAL A 8 3.356 0.715 -12.455 1.00 0.00 O ATOM 125 CB VAL A 8 0.835 1.994 -10.651 1.00 0.00 C ATOM 126 CG1 VAL A 8 0.571 2.867 -11.879 1.00 0.00 C ATOM 127 CG2 VAL A 8 -0.434 1.828 -9.812 1.00 0.00 C ATOM 0 H VAL A 8 1.679 -0.278 -9.190 1.00 0.00 H new ATOM 0 HA VAL A 8 0.925 0.364 -11.998 1.00 0.00 H new ATOM 0 HB VAL A 8 1.579 2.499 -10.036 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.166 3.828 -11.562 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.504 3.027 -12.419 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.146 2.369 -12.532 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.819 2.810 -9.536 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.186 1.293 -10.392 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.202 1.263 -8.909 1.00 0.00 H new ATOM 137 N CYS A 9 3.664 0.644 -10.216 1.00 0.00 N ATOM 138 CA CYS A 9 5.114 0.672 -10.302 1.00 0.00 C ATOM 139 C CYS A 9 5.662 -0.565 -9.589 1.00 0.00 C ATOM 140 O CYS A 9 6.490 -1.289 -10.141 1.00 0.00 O ATOM 141 CB CYS A 9 5.690 1.967 -9.724 1.00 0.00 C ATOM 142 SG CYS A 9 5.831 1.996 -7.900 1.00 0.00 S ATOM 0 H CYS A 9 3.294 0.605 -9.266 1.00 0.00 H new ATOM 0 HA CYS A 9 5.419 0.651 -11.348 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.678 2.132 -10.154 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.062 2.800 -10.039 1.00 0.00 H new ATOM 147 N GLY A 10 5.178 -0.770 -8.373 1.00 0.00 N ATOM 148 CA GLY A 10 5.610 -1.908 -7.578 1.00 0.00 C ATOM 149 C GLY A 10 6.090 -1.460 -6.196 1.00 0.00 C ATOM 150 O GLY A 10 7.225 -1.012 -6.044 1.00 0.00 O ATOM 0 H GLY A 10 4.491 -0.168 -7.919 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.787 -2.614 -7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.414 -2.432 -8.094 1.00 0.00 H new ATOM 154 N TYR A 11 5.201 -1.598 -5.223 1.00 0.00 N ATOM 155 CA TYR A 11 5.520 -1.214 -3.858 1.00 0.00 C ATOM 156 C TYR A 11 4.537 -1.841 -2.868 1.00 0.00 C ATOM 157 O TYR A 11 3.521 -1.235 -2.529 1.00 0.00 O ATOM 158 CB TYR A 11 5.379 0.309 -3.805 1.00 0.00 C ATOM 159 CG TYR A 11 5.602 0.906 -2.414 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.861 0.885 -1.848 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.545 1.466 -1.726 1.00 0.00 C ATOM 162 CE1 TYR A 11 7.071 1.447 -0.539 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.756 2.028 -0.417 1.00 0.00 C ATOM 164 CZ TYR A 11 6.008 1.991 0.112 1.00 0.00 C ATOM 165 OH TYR A 11 6.207 2.522 1.348 1.00 0.00 O ATOM 0 H TYR A 11 4.260 -1.970 -5.353 1.00 0.00 H new ATOM 0 HA TYR A 11 6.521 -1.551 -3.588 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.092 0.754 -4.499 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.383 0.584 -4.152 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.688 0.447 -2.387 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.560 1.483 -2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.051 1.437 -0.084 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.938 2.469 0.133 1.00 0.00 H new ATOM 0 HH TYR A 11 5.390 2.426 1.881 1.00 0.00 H new ATOM 175 N GLU A 12 4.873 -3.046 -2.431 1.00 0.00 N ATOM 176 CA GLU A 12 4.032 -3.761 -1.487 1.00 0.00 C ATOM 177 C GLU A 12 4.011 -3.036 -0.140 1.00 0.00 C ATOM 178 O GLU A 12 5.061 -2.682 0.395 1.00 0.00 O ATOM 179 CB GLU A 12 4.500 -5.208 -1.323 1.00 0.00 C ATOM 180 CG GLU A 12 3.644 -5.948 -0.292 1.00 0.00 C ATOM 181 CD GLU A 12 4.491 -6.932 0.518 1.00 0.00 C ATOM 182 OE1 GLU A 12 5.299 -6.509 1.358 1.00 0.00 O ATOM 183 OE2 GLU A 12 4.285 -8.177 0.250 1.00 0.00 O ATOM 0 H GLU A 12 5.717 -3.545 -2.714 1.00 0.00 H new ATOM 0 HA GLU A 12 3.016 -3.785 -1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.446 -5.722 -2.282 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.545 -5.223 -1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.174 -5.229 0.379 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.841 -6.484 -0.798 1.00 0.00 H new ATOM 191 N TYR A 13 2.805 -2.837 0.371 1.00 0.00 N ATOM 192 CA TYR A 13 2.634 -2.160 1.645 1.00 0.00 C ATOM 193 C TYR A 13 2.571 -3.166 2.796 1.00 0.00 C ATOM 194 O TYR A 13 2.045 -4.267 2.635 1.00 0.00 O ATOM 195 CB TYR A 13 1.296 -1.422 1.555 1.00 0.00 C ATOM 196 CG TYR A 13 0.765 -0.930 2.902 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.412 0.091 3.568 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.361 -1.508 3.452 1.00 0.00 C ATOM 199 CE1 TYR A 13 0.912 0.554 4.837 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.862 -1.045 4.721 1.00 0.00 C ATOM 201 CZ TYR A 13 -0.201 -0.037 5.350 1.00 0.00 C ATOM 202 OH TYR A 13 -0.673 0.400 6.548 1.00 0.00 O ATOM 0 H TYR A 13 1.936 -3.133 -0.074 1.00 0.00 H new ATOM 0 HA TYR A 13 3.470 -1.488 1.837 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.408 -0.568 0.887 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.557 -2.085 1.105 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.293 0.543 3.138 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.867 -2.308 2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.409 1.352 5.369 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.742 -1.488 5.162 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.473 -0.112 6.791 1.00 0.00 H new ATOM 212 N ASP A 14 3.115 -2.753 3.931 1.00 0.00 N ATOM 213 CA ASP A 14 3.127 -3.605 5.108 1.00 0.00 C ATOM 214 C ASP A 14 2.214 -3.002 6.178 1.00 0.00 C ATOM 215 O ASP A 14 2.574 -2.020 6.825 1.00 0.00 O ATOM 216 CB ASP A 14 4.536 -3.713 5.696 1.00 0.00 C ATOM 217 CG ASP A 14 5.347 -4.916 5.213 1.00 0.00 C ATOM 218 OD1 ASP A 14 5.092 -5.466 4.131 1.00 0.00 O ATOM 219 OD2 ASP A 14 6.289 -5.294 6.009 1.00 0.00 O ATOM 0 H ASP A 14 3.551 -1.840 4.061 1.00 0.00 H new ATOM 0 HA ASP A 14 2.783 -4.596 4.810 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.085 -2.803 5.454 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.458 -3.759 6.782 1.00 0.00 H new ATOM 225 N PRO A 15 1.019 -3.632 6.335 1.00 0.00 N ATOM 226 CA PRO A 15 0.051 -3.169 7.315 1.00 0.00 C ATOM 227 C PRO A 15 0.479 -3.554 8.732 1.00 0.00 C ATOM 228 O PRO A 15 0.216 -2.821 9.684 1.00 0.00 O ATOM 229 CB PRO A 15 -1.266 -3.804 6.899 1.00 0.00 C ATOM 230 CG PRO A 15 -0.899 -4.962 5.985 1.00 0.00 C ATOM 231 CD PRO A 15 0.558 -4.798 5.586 1.00 0.00 C ATOM 0 HA PRO A 15 -0.036 -2.083 7.339 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.823 -4.154 7.768 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.901 -3.084 6.382 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.050 -5.913 6.495 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.538 -4.969 5.102 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.139 -5.685 5.837 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.659 -4.644 4.512 1.00 0.00 H new ATOM 239 N ALA A 16 1.132 -4.703 8.828 1.00 0.00 N ATOM 240 CA ALA A 16 1.599 -5.194 10.113 1.00 0.00 C ATOM 241 C ALA A 16 2.816 -4.378 10.554 1.00 0.00 C ATOM 242 O ALA A 16 3.264 -4.492 11.694 1.00 0.00 O ATOM 243 CB ALA A 16 1.906 -6.689 10.008 1.00 0.00 C ATOM 0 H ALA A 16 1.349 -5.308 8.036 1.00 0.00 H new ATOM 0 HA ALA A 16 0.828 -5.073 10.873 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.256 -7.057 10.972 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.002 -7.227 9.721 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.678 -6.850 9.256 1.00 0.00 H new ATOM 249 N GLU A 17 3.317 -3.575 9.627 1.00 0.00 N ATOM 250 CA GLU A 17 4.474 -2.741 9.906 1.00 0.00 C ATOM 251 C GLU A 17 4.071 -1.265 9.930 1.00 0.00 C ATOM 252 O GLU A 17 4.296 -0.573 10.922 1.00 0.00 O ATOM 253 CB GLU A 17 5.587 -2.988 8.885 1.00 0.00 C ATOM 254 CG GLU A 17 6.935 -2.496 9.414 1.00 0.00 C ATOM 255 CD GLU A 17 7.526 -3.488 10.418 1.00 0.00 C ATOM 256 OE1 GLU A 17 6.867 -3.835 11.409 1.00 0.00 O ATOM 257 OE2 GLU A 17 8.715 -3.903 10.139 1.00 0.00 O ATOM 0 H GLU A 17 2.943 -3.484 8.682 1.00 0.00 H new ATOM 0 HA GLU A 17 4.861 -3.008 10.889 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.648 -4.052 8.658 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.350 -2.477 7.952 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.627 -2.358 8.583 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.810 -1.523 9.889 1.00 0.00 H new ATOM 265 N GLY A 18 3.482 -0.827 8.827 1.00 0.00 N ATOM 266 CA GLY A 18 3.046 0.554 8.710 1.00 0.00 C ATOM 267 C GLY A 18 3.741 1.251 7.539 1.00 0.00 C ATOM 268 O GLY A 18 3.894 0.668 6.467 1.00 0.00 O ATOM 0 H GLY A 18 3.297 -1.404 8.007 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.966 0.587 8.568 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.263 1.087 9.636 1.00 0.00 H new ATOM 272 N ASP A 19 4.144 2.489 7.784 1.00 0.00 N ATOM 273 CA ASP A 19 4.820 3.272 6.764 1.00 0.00 C ATOM 274 C ASP A 19 5.325 4.578 7.380 1.00 0.00 C ATOM 275 O ASP A 19 4.534 5.457 7.717 1.00 0.00 O ATOM 276 CB ASP A 19 3.867 3.627 5.621 1.00 0.00 C ATOM 277 CG ASP A 19 4.494 3.603 4.225 1.00 0.00 C ATOM 278 OD1 ASP A 19 5.176 4.553 3.815 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.254 2.537 3.539 1.00 0.00 O ATOM 0 H ASP A 19 4.015 2.969 8.675 1.00 0.00 H new ATOM 0 HA ASP A 19 5.646 2.676 6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.028 2.931 5.638 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.460 4.622 5.803 1.00 0.00 H new ATOM 285 N PRO A 20 6.676 4.666 7.513 1.00 0.00 N ATOM 286 CA PRO A 20 7.296 5.850 8.083 1.00 0.00 C ATOM 287 C PRO A 20 7.284 7.010 7.085 1.00 0.00 C ATOM 288 O PRO A 20 7.110 8.165 7.472 1.00 0.00 O ATOM 289 CB PRO A 20 8.700 5.412 8.467 1.00 0.00 C ATOM 290 CG PRO A 20 8.971 4.141 7.679 1.00 0.00 C ATOM 291 CD PRO A 20 7.645 3.645 7.125 1.00 0.00 C ATOM 0 HA PRO A 20 6.759 6.229 8.953 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.430 6.185 8.225 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.773 5.230 9.539 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.674 4.336 6.869 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.424 3.384 8.319 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.687 3.530 6.042 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.382 2.672 7.539 1.00 0.00 H new ATOM 299 N ASP A 21 7.471 6.663 5.820 1.00 0.00 N ATOM 300 CA ASP A 21 7.483 7.661 4.764 1.00 0.00 C ATOM 301 C ASP A 21 6.444 8.740 5.076 1.00 0.00 C ATOM 302 O ASP A 21 6.731 9.931 4.971 1.00 0.00 O ATOM 303 CB ASP A 21 7.126 7.037 3.413 1.00 0.00 C ATOM 304 CG ASP A 21 7.753 7.725 2.198 1.00 0.00 C ATOM 305 OD1 ASP A 21 7.421 8.874 1.873 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.629 7.021 1.565 1.00 0.00 O ATOM 0 H ASP A 21 7.615 5.704 5.503 1.00 0.00 H new ATOM 0 HA ASP A 21 8.486 8.085 4.712 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.435 5.992 3.419 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.042 7.049 3.299 1.00 0.00 H new ATOM 312 N ASN A 22 5.259 8.283 5.452 1.00 0.00 N ATOM 313 CA ASN A 22 4.175 9.195 5.780 1.00 0.00 C ATOM 314 C ASN A 22 4.007 9.254 7.300 1.00 0.00 C ATOM 315 O ASN A 22 3.887 10.336 7.872 1.00 0.00 O ATOM 316 CB ASN A 22 2.853 8.719 5.176 1.00 0.00 C ATOM 317 CG ASN A 22 2.604 9.373 3.816 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.693 10.164 3.636 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.463 9.000 2.871 1.00 0.00 N ATOM 0 H ASN A 22 5.025 7.294 5.537 1.00 0.00 H new ATOM 0 HA ASN A 22 4.424 10.175 5.374 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.870 7.635 5.064 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.033 8.957 5.854 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.381 9.381 1.928 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.203 8.333 3.089 1.00 0.00 H new ATOM 326 N GLY A 23 4.003 8.078 7.909 1.00 0.00 N ATOM 327 CA GLY A 23 3.852 7.983 9.351 1.00 0.00 C ATOM 328 C GLY A 23 2.691 7.056 9.720 1.00 0.00 C ATOM 329 O GLY A 23 1.592 7.520 10.018 1.00 0.00 O ATOM 0 H GLY A 23 4.102 7.183 7.430 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.775 7.609 9.793 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.677 8.975 9.768 1.00 0.00 H new ATOM 333 N VAL A 24 2.976 5.763 9.689 1.00 0.00 N ATOM 334 CA VAL A 24 1.970 4.767 10.017 1.00 0.00 C ATOM 335 C VAL A 24 2.557 3.763 11.011 1.00 0.00 C ATOM 336 O VAL A 24 3.741 3.436 10.943 1.00 0.00 O ATOM 337 CB VAL A 24 1.451 4.107 8.737 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.656 2.840 9.058 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.612 5.088 7.916 1.00 0.00 C ATOM 0 H VAL A 24 3.889 5.382 9.442 1.00 0.00 H new ATOM 0 HA VAL A 24 1.111 5.236 10.497 1.00 0.00 H new ATOM 0 HB VAL A 24 2.313 3.818 8.135 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.298 2.390 8.132 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.297 2.131 9.582 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.195 3.095 9.690 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.256 4.594 7.012 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.241 5.421 8.508 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.222 5.949 7.642 1.00 0.00 H new ATOM 349 N LYS A 25 1.702 3.302 11.912 1.00 0.00 N ATOM 350 CA LYS A 25 2.121 2.343 12.919 1.00 0.00 C ATOM 351 C LYS A 25 1.895 0.924 12.392 1.00 0.00 C ATOM 352 O LYS A 25 1.188 0.731 11.404 1.00 0.00 O ATOM 353 CB LYS A 25 1.420 2.622 14.250 1.00 0.00 C ATOM 354 CG LYS A 25 0.076 1.894 14.326 1.00 0.00 C ATOM 355 CD LYS A 25 -0.959 2.732 15.079 1.00 0.00 C ATOM 356 CE LYS A 25 -2.365 2.153 14.903 1.00 0.00 C ATOM 357 NZ LYS A 25 -3.128 2.940 13.909 1.00 0.00 N ATOM 0 H LYS A 25 0.721 3.575 11.965 1.00 0.00 H new ATOM 0 HA LYS A 25 3.188 2.444 13.119 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.057 2.303 15.075 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.264 3.695 14.365 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.285 1.683 13.319 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.206 0.934 14.826 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.705 2.764 16.138 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.936 3.759 14.714 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.299 1.114 14.580 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.889 2.157 15.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.145 2.756 14.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.940 3.953 14.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.836 2.664 12.950 1.00 0.00 H new ATOM 370 N PRO A 26 2.526 -0.057 13.091 1.00 0.00 N ATOM 371 CA PRO A 26 2.401 -1.451 12.704 1.00 0.00 C ATOM 372 C PRO A 26 1.029 -2.008 13.092 1.00 0.00 C ATOM 373 O PRO A 26 0.474 -1.635 14.124 1.00 0.00 O ATOM 374 CB PRO A 26 3.549 -2.159 13.404 1.00 0.00 C ATOM 375 CG PRO A 26 3.993 -1.228 14.521 1.00 0.00 C ATOM 376 CD PRO A 26 3.371 0.135 14.266 1.00 0.00 C ATOM 0 HA PRO A 26 2.461 -1.594 11.625 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.229 -3.122 13.802 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.367 -2.356 12.711 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.678 -1.616 15.490 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.080 -1.153 14.546 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.787 0.470 15.123 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.135 0.891 14.085 1.00 0.00 H new ATOM 384 N GLY A 27 0.523 -2.891 12.245 1.00 0.00 N ATOM 385 CA GLY A 27 -0.773 -3.502 12.486 1.00 0.00 C ATOM 386 C GLY A 27 -1.884 -2.736 11.765 1.00 0.00 C ATOM 387 O GLY A 27 -3.002 -3.232 11.638 1.00 0.00 O ATOM 0 H GLY A 27 0.987 -3.198 11.390 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.760 -4.537 12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.976 -3.522 13.557 1.00 0.00 H new ATOM 391 N THR A 28 -1.536 -1.541 11.312 1.00 0.00 N ATOM 392 CA THR A 28 -2.490 -0.702 10.607 1.00 0.00 C ATOM 393 C THR A 28 -2.944 -1.381 9.313 1.00 0.00 C ATOM 394 O THR A 28 -2.276 -2.286 8.815 1.00 0.00 O ATOM 395 CB THR A 28 -1.840 0.665 10.379 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.755 1.230 11.684 1.00 0.00 O ATOM 397 CG2 THR A 28 -2.752 1.627 9.615 1.00 0.00 C ATOM 0 H THR A 28 -0.607 -1.134 11.419 1.00 0.00 H new ATOM 0 HA THR A 28 -3.396 -0.554 11.195 1.00 0.00 H new ATOM 0 HB THR A 28 -0.907 0.537 9.830 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.267 0.679 12.313 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.243 2.581 9.480 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.993 1.203 8.640 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.671 1.783 10.180 1.00 0.00 H new ATOM 405 N SER A 29 -4.078 -0.919 8.806 1.00 0.00 N ATOM 406 CA SER A 29 -4.629 -1.471 7.580 1.00 0.00 C ATOM 407 C SER A 29 -4.613 -0.412 6.476 1.00 0.00 C ATOM 408 O SER A 29 -4.791 0.774 6.746 1.00 0.00 O ATOM 409 CB SER A 29 -6.053 -1.987 7.800 1.00 0.00 C ATOM 410 OG SER A 29 -7.029 -0.974 7.570 1.00 0.00 O ATOM 0 H SER A 29 -4.630 -0.169 9.222 1.00 0.00 H new ATOM 0 HA SER A 29 -4.009 -2.314 7.275 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.241 -2.829 7.134 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.150 -2.359 8.820 1.00 0.00 H new ATOM 0 HG SER A 29 -7.925 -1.343 7.719 1.00 0.00 H new ATOM 416 N PHE A 30 -4.397 -0.880 5.255 1.00 0.00 N ATOM 417 CA PHE A 30 -4.355 0.012 4.109 1.00 0.00 C ATOM 418 C PHE A 30 -5.684 0.749 3.939 1.00 0.00 C ATOM 419 O PHE A 30 -5.747 1.776 3.265 1.00 0.00 O ATOM 420 CB PHE A 30 -4.106 -0.857 2.875 1.00 0.00 C ATOM 421 CG PHE A 30 -3.718 -0.066 1.624 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.667 0.619 0.931 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.424 -0.047 1.205 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.307 1.354 -0.229 1.00 0.00 C ATOM 425 CE2 PHE A 30 -2.064 0.687 0.044 1.00 0.00 C ATOM 426 CZ PHE A 30 -3.013 1.372 -0.648 1.00 0.00 C ATOM 0 H PHE A 30 -4.249 -1.865 5.035 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.572 0.758 4.246 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.314 -1.572 3.100 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.006 -1.434 2.663 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.695 0.604 1.263 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.670 -0.590 1.756 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.060 1.899 -0.779 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.037 0.701 -0.289 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.739 1.931 -1.531 1.00 0.00 H new ATOM 436 N ASP A 31 -6.715 0.196 4.562 1.00 0.00 N ATOM 437 CA ASP A 31 -8.040 0.789 4.488 1.00 0.00 C ATOM 438 C ASP A 31 -8.117 1.977 5.449 1.00 0.00 C ATOM 439 O ASP A 31 -8.959 2.858 5.286 1.00 0.00 O ATOM 440 CB ASP A 31 -9.117 -0.219 4.894 1.00 0.00 C ATOM 441 CG ASP A 31 -10.482 -0.007 4.236 1.00 0.00 C ATOM 442 OD1 ASP A 31 -11.392 0.588 4.831 1.00 0.00 O ATOM 443 OD2 ASP A 31 -10.593 -0.488 3.044 1.00 0.00 O ATOM 0 H ASP A 31 -6.660 -0.656 5.120 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.211 1.105 3.459 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.765 -1.222 4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.242 -0.179 5.976 1.00 0.00 H new ATOM 449 N ASP A 32 -7.226 1.962 6.430 1.00 0.00 N ATOM 450 CA ASP A 32 -7.183 3.027 7.417 1.00 0.00 C ATOM 451 C ASP A 32 -6.076 4.016 7.046 1.00 0.00 C ATOM 452 O ASP A 32 -5.798 4.951 7.795 1.00 0.00 O ATOM 453 CB ASP A 32 -6.875 2.474 8.810 1.00 0.00 C ATOM 454 CG ASP A 32 -7.968 2.706 9.854 1.00 0.00 C ATOM 455 OD1 ASP A 32 -7.823 3.545 10.757 1.00 0.00 O ATOM 456 OD2 ASP A 32 -9.021 1.973 9.714 1.00 0.00 O ATOM 0 H ASP A 32 -6.529 1.229 6.562 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.158 3.515 7.430 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.694 1.402 8.727 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.950 2.926 9.168 1.00 0.00 H new ATOM 462 N LEU A 33 -5.476 3.776 5.889 1.00 0.00 N ATOM 463 CA LEU A 33 -4.406 4.634 5.409 1.00 0.00 C ATOM 464 C LEU A 33 -5.001 5.953 4.910 1.00 0.00 C ATOM 465 O LEU A 33 -6.160 6.000 4.501 1.00 0.00 O ATOM 466 CB LEU A 33 -3.563 3.905 4.362 1.00 0.00 C ATOM 467 CG LEU A 33 -2.458 2.996 4.905 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.685 2.331 3.764 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.533 3.764 5.852 1.00 0.00 C ATOM 0 H LEU A 33 -5.711 3.000 5.270 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.721 4.879 6.221 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.229 3.304 3.743 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.106 4.649 3.710 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.925 2.200 5.485 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.906 1.691 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.368 1.730 3.164 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.230 3.098 3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.757 3.095 6.224 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.071 4.594 5.316 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.111 4.151 6.691 1.00 0.00 H new ATOM 481 N PRO A 34 -4.158 7.019 4.962 1.00 0.00 N ATOM 482 CA PRO A 34 -4.589 8.335 4.520 1.00 0.00 C ATOM 483 C PRO A 34 -4.645 8.409 2.993 1.00 0.00 C ATOM 484 O PRO A 34 -4.021 7.603 2.305 1.00 0.00 O ATOM 485 CB PRO A 34 -3.584 9.301 5.125 1.00 0.00 C ATOM 486 CG PRO A 34 -2.370 8.464 5.493 1.00 0.00 C ATOM 487 CD PRO A 34 -2.779 7.001 5.440 1.00 0.00 C ATOM 0 HA PRO A 34 -5.601 8.578 4.845 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.318 10.083 4.414 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.998 9.796 6.004 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.550 8.656 4.801 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.014 8.725 6.490 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.134 6.434 4.769 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.706 6.534 6.422 1.00 0.00 H new ATOM 495 N ALA A 35 -5.399 9.384 2.507 1.00 0.00 N ATOM 496 CA ALA A 35 -5.545 9.574 1.074 1.00 0.00 C ATOM 497 C ALA A 35 -4.261 10.186 0.511 1.00 0.00 C ATOM 498 O ALA A 35 -3.919 9.963 -0.649 1.00 0.00 O ATOM 499 CB ALA A 35 -6.775 10.441 0.796 1.00 0.00 C ATOM 0 H ALA A 35 -5.915 10.051 3.080 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.701 8.618 0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.884 10.583 -0.279 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.664 9.948 1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.654 11.410 1.280 1.00 0.00 H new ATOM 505 N ASP A 36 -3.584 10.946 1.360 1.00 0.00 N ATOM 506 CA ASP A 36 -2.345 11.592 0.962 1.00 0.00 C ATOM 507 C ASP A 36 -1.185 10.610 1.134 1.00 0.00 C ATOM 508 O ASP A 36 -0.021 11.000 1.064 1.00 0.00 O ATOM 509 CB ASP A 36 -2.059 12.818 1.832 1.00 0.00 C ATOM 510 CG ASP A 36 -3.217 13.812 1.949 1.00 0.00 C ATOM 511 OD1 ASP A 36 -4.242 13.525 2.585 1.00 0.00 O ATOM 512 OD2 ASP A 36 -3.033 14.937 1.346 1.00 0.00 O ATOM 0 H ASP A 36 -3.870 11.129 2.322 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.446 11.903 -0.078 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.788 12.480 2.832 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.192 13.339 1.426 1.00 0.00 H new ATOM 518 N TRP A 37 -1.543 9.353 1.356 1.00 0.00 N ATOM 519 CA TRP A 37 -0.546 8.312 1.538 1.00 0.00 C ATOM 520 C TRP A 37 -0.001 7.933 0.160 1.00 0.00 C ATOM 521 O TRP A 37 1.206 7.982 -0.069 1.00 0.00 O ATOM 522 CB TRP A 37 -1.132 7.120 2.298 1.00 0.00 C ATOM 523 CG TRP A 37 -0.157 5.954 2.472 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.773 5.790 3.423 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.053 4.787 1.629 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.466 4.609 3.255 1.00 0.00 N ATOM 527 CE2 TRP A 37 0.947 3.979 2.130 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.781 4.426 0.481 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.311 2.759 1.547 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.405 3.204 -0.089 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.600 2.379 0.402 1.00 0.00 C ATOM 0 H TRP A 37 -2.510 9.033 1.414 1.00 0.00 H new ATOM 0 HA TRP A 37 0.280 8.671 2.152 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.461 7.455 3.282 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.017 6.765 1.770 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.957 6.494 4.221 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.220 4.262 3.847 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.568 5.043 0.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.098 2.144 1.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.933 2.879 -0.973 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.831 1.450 -0.097 1.00 0.00 H new ATOM 542 N VAL A 38 -0.918 7.563 -0.722 1.00 0.00 N ATOM 543 CA VAL A 38 -0.544 7.175 -2.072 1.00 0.00 C ATOM 544 C VAL A 38 0.700 6.286 -2.017 1.00 0.00 C ATOM 545 O VAL A 38 1.067 5.792 -0.952 1.00 0.00 O ATOM 546 CB VAL A 38 -0.350 8.421 -2.939 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.652 9.216 -3.056 1.00 0.00 C ATOM 548 CG2 VAL A 38 0.781 9.297 -2.396 1.00 0.00 C ATOM 0 H VAL A 38 -1.919 7.524 -0.528 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.340 6.592 -2.536 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.068 8.092 -3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.486 10.096 -3.677 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.421 8.591 -3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.978 9.528 -2.064 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.898 10.175 -3.031 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.541 9.612 -1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.711 8.728 -2.390 1.00 0.00 H new ATOM 558 N CYS A 39 1.313 6.108 -3.177 1.00 0.00 N ATOM 559 CA CYS A 39 2.508 5.287 -3.274 1.00 0.00 C ATOM 560 C CYS A 39 3.729 6.208 -3.236 1.00 0.00 C ATOM 561 O CYS A 39 3.974 6.960 -4.178 1.00 0.00 O ATOM 562 CB CYS A 39 2.492 4.412 -4.529 1.00 0.00 C ATOM 563 SG CYS A 39 4.105 3.664 -4.963 1.00 0.00 S ATOM 0 H CYS A 39 1.005 6.518 -4.059 1.00 0.00 H new ATOM 0 HA CYS A 39 2.548 4.598 -2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.763 3.614 -4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.148 5.014 -5.370 1.00 0.00 H new ATOM 568 N PRO A 40 4.482 6.117 -2.107 1.00 0.00 N ATOM 569 CA PRO A 40 5.672 6.933 -1.934 1.00 0.00 C ATOM 570 C PRO A 40 6.827 6.408 -2.789 1.00 0.00 C ATOM 571 O PRO A 40 7.942 6.240 -2.297 1.00 0.00 O ATOM 572 CB PRO A 40 5.967 6.887 -0.443 1.00 0.00 C ATOM 573 CG PRO A 40 5.215 5.680 0.093 1.00 0.00 C ATOM 574 CD PRO A 40 4.223 5.238 -0.971 1.00 0.00 C ATOM 0 HA PRO A 40 5.529 7.961 -2.267 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.037 6.794 -0.259 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.638 7.802 0.049 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.908 4.872 0.328 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.696 5.933 1.017 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.369 4.192 -1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.196 5.337 -0.620 1.00 0.00 H new ATOM 582 N VAL A 41 6.520 6.163 -4.054 1.00 0.00 N ATOM 583 CA VAL A 41 7.519 5.660 -4.982 1.00 0.00 C ATOM 584 C VAL A 41 7.283 6.276 -6.362 1.00 0.00 C ATOM 585 O VAL A 41 8.170 6.923 -6.917 1.00 0.00 O ATOM 586 CB VAL A 41 7.495 4.130 -4.998 1.00 0.00 C ATOM 587 CG1 VAL A 41 8.786 3.567 -5.596 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.251 3.570 -3.595 1.00 0.00 C ATOM 0 H VAL A 41 5.594 6.303 -4.458 1.00 0.00 H new ATOM 0 HA VAL A 41 8.519 5.953 -4.662 1.00 0.00 H new ATOM 0 HB VAL A 41 6.667 3.815 -5.633 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.743 2.478 -5.595 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.899 3.925 -6.619 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.637 3.896 -5.000 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.239 2.481 -3.635 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.048 3.900 -2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.293 3.930 -3.221 1.00 0.00 H new ATOM 598 N CYS A 42 6.083 6.053 -6.877 1.00 0.00 N ATOM 599 CA CYS A 42 5.719 6.579 -8.182 1.00 0.00 C ATOM 600 C CYS A 42 4.751 7.747 -7.977 1.00 0.00 C ATOM 601 O CYS A 42 4.946 8.825 -8.536 1.00 0.00 O ATOM 602 CB CYS A 42 5.122 5.495 -9.082 1.00 0.00 C ATOM 603 SG CYS A 42 3.406 5.013 -8.668 1.00 0.00 S ATOM 0 H CYS A 42 5.350 5.515 -6.414 1.00 0.00 H new ATOM 0 HA CYS A 42 6.612 6.935 -8.695 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.147 5.845 -10.114 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.756 4.610 -9.030 1.00 0.00 H new ATOM 608 N GLY A 43 3.729 7.492 -7.173 1.00 0.00 N ATOM 609 CA GLY A 43 2.731 8.509 -6.887 1.00 0.00 C ATOM 610 C GLY A 43 1.331 7.897 -6.814 1.00 0.00 C ATOM 611 O GLY A 43 0.519 8.295 -5.980 1.00 0.00 O ATOM 0 H GLY A 43 3.571 6.597 -6.711 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.967 9.000 -5.943 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.757 9.277 -7.661 1.00 0.00 H new ATOM 615 N ALA A 44 1.091 6.940 -7.698 1.00 0.00 N ATOM 616 CA ALA A 44 -0.197 6.270 -7.744 1.00 0.00 C ATOM 617 C ALA A 44 -0.868 6.369 -6.373 1.00 0.00 C ATOM 618 O ALA A 44 -0.221 6.174 -5.345 1.00 0.00 O ATOM 619 CB ALA A 44 -0.003 4.820 -8.194 1.00 0.00 C ATOM 0 H ALA A 44 1.767 6.613 -8.388 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.854 6.752 -8.468 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.970 4.317 -8.228 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.450 4.804 -9.185 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.649 4.304 -7.489 1.00 0.00 H new ATOM 625 N PRO A 45 -2.192 6.681 -6.402 1.00 0.00 N ATOM 626 CA PRO A 45 -2.958 6.808 -5.174 1.00 0.00 C ATOM 627 C PRO A 45 -3.259 5.435 -4.570 1.00 0.00 C ATOM 628 O PRO A 45 -3.237 4.426 -5.273 1.00 0.00 O ATOM 629 CB PRO A 45 -4.212 7.571 -5.570 1.00 0.00 C ATOM 630 CG PRO A 45 -4.322 7.436 -7.080 1.00 0.00 C ATOM 631 CD PRO A 45 -2.991 6.919 -7.600 1.00 0.00 C ATOM 0 HA PRO A 45 -2.415 7.339 -4.392 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -5.092 7.159 -5.076 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -4.142 8.618 -5.275 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -5.127 6.751 -7.344 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -4.561 8.398 -7.533 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.120 6.004 -8.178 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.513 7.646 -8.257 1.00 0.00 H new ATOM 639 N LYS A 46 -3.534 5.442 -3.274 1.00 0.00 N ATOM 640 CA LYS A 46 -3.840 4.209 -2.568 1.00 0.00 C ATOM 641 C LYS A 46 -5.064 3.550 -3.207 1.00 0.00 C ATOM 642 O LYS A 46 -5.302 2.358 -3.017 1.00 0.00 O ATOM 643 CB LYS A 46 -3.996 4.475 -1.069 1.00 0.00 C ATOM 644 CG LYS A 46 -5.449 4.803 -0.720 1.00 0.00 C ATOM 645 CD LYS A 46 -5.540 5.523 0.627 1.00 0.00 C ATOM 646 CE LYS A 46 -5.483 4.526 1.787 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.837 4.023 2.105 1.00 0.00 N ATOM 0 H LYS A 46 -3.551 6.281 -2.695 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.015 3.503 -2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.671 3.601 -0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.351 5.303 -0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.882 5.428 -1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.035 3.884 -0.686 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.722 6.238 0.717 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.468 6.092 0.677 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.831 3.692 1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.051 5.006 2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.762 3.105 2.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.323 4.702 2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.380 3.908 1.225 1.00 0.00 H new ATOM 660 N SER A 47 -5.808 4.354 -3.952 1.00 0.00 N ATOM 661 CA SER A 47 -7.001 3.864 -4.620 1.00 0.00 C ATOM 662 C SER A 47 -6.612 3.022 -5.836 1.00 0.00 C ATOM 663 O SER A 47 -7.438 2.291 -6.380 1.00 0.00 O ATOM 664 CB SER A 47 -7.909 5.020 -5.044 1.00 0.00 C ATOM 665 OG SER A 47 -9.057 5.133 -4.207 1.00 0.00 O ATOM 0 H SER A 47 -5.607 5.342 -4.108 1.00 0.00 H new ATOM 0 HA SER A 47 -7.555 3.241 -3.917 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.346 5.953 -5.014 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.226 4.872 -6.076 1.00 0.00 H new ATOM 0 HG SER A 47 -9.610 5.883 -4.510 1.00 0.00 H new ATOM 671 N GLU A 48 -5.352 3.151 -6.227 1.00 0.00 N ATOM 672 CA GLU A 48 -4.843 2.411 -7.368 1.00 0.00 C ATOM 673 C GLU A 48 -4.043 1.194 -6.898 1.00 0.00 C ATOM 674 O GLU A 48 -3.096 0.775 -7.562 1.00 0.00 O ATOM 675 CB GLU A 48 -3.995 3.309 -8.271 1.00 0.00 C ATOM 676 CG GLU A 48 -4.874 4.289 -9.050 1.00 0.00 C ATOM 677 CD GLU A 48 -4.368 4.457 -10.485 1.00 0.00 C ATOM 678 OE1 GLU A 48 -5.163 4.389 -11.434 1.00 0.00 O ATOM 679 OE2 GLU A 48 -3.100 4.667 -10.595 1.00 0.00 O ATOM 0 H GLU A 48 -4.669 3.757 -5.773 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.691 2.059 -7.955 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.275 3.861 -7.668 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.423 2.695 -8.967 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.903 3.929 -9.063 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.881 5.256 -8.547 1.00 0.00 H new ATOM 687 N PHE A 49 -4.452 0.662 -5.756 1.00 0.00 N ATOM 688 CA PHE A 49 -3.786 -0.498 -5.189 1.00 0.00 C ATOM 689 C PHE A 49 -4.710 -1.717 -5.190 1.00 0.00 C ATOM 690 O PHE A 49 -5.921 -1.582 -5.024 1.00 0.00 O ATOM 691 CB PHE A 49 -3.427 -0.146 -3.744 1.00 0.00 C ATOM 692 CG PHE A 49 -2.025 0.442 -3.576 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.712 1.632 -4.154 1.00 0.00 C ATOM 694 CD2 PHE A 49 -1.090 -0.227 -2.848 1.00 0.00 C ATOM 695 CE1 PHE A 49 -0.410 2.178 -3.998 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.212 0.318 -2.692 1.00 0.00 C ATOM 697 CZ PHE A 49 0.524 1.509 -3.270 1.00 0.00 C ATOM 0 H PHE A 49 -5.237 1.013 -5.208 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.903 -0.745 -5.779 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.157 0.568 -3.363 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.509 -1.044 -3.131 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.454 2.163 -4.732 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.338 -1.173 -2.389 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -0.162 3.124 -4.457 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.954 -0.213 -2.115 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.514 1.924 -3.151 1.00 0.00 H new ATOM 707 N GLU A 50 -4.104 -2.880 -5.379 1.00 0.00 N ATOM 708 CA GLU A 50 -4.857 -4.121 -5.404 1.00 0.00 C ATOM 709 C GLU A 50 -3.967 -5.291 -4.980 1.00 0.00 C ATOM 710 O GLU A 50 -2.777 -5.314 -5.289 1.00 0.00 O ATOM 711 CB GLU A 50 -5.463 -4.367 -6.788 1.00 0.00 C ATOM 712 CG GLU A 50 -5.825 -5.842 -6.974 1.00 0.00 C ATOM 713 CD GLU A 50 -6.953 -6.006 -7.994 1.00 0.00 C ATOM 714 OE1 GLU A 50 -6.699 -5.993 -9.207 1.00 0.00 O ATOM 715 OE2 GLU A 50 -8.130 -6.152 -7.486 1.00 0.00 O ATOM 0 H GLU A 50 -3.099 -2.988 -5.516 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.679 -4.039 -4.693 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.354 -3.752 -6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.754 -4.063 -7.558 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.947 -6.396 -7.305 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.129 -6.269 -6.018 1.00 0.00 H new ATOM 723 N ALA A 51 -4.579 -6.234 -4.278 1.00 0.00 N ATOM 724 CA ALA A 51 -3.856 -7.404 -3.808 1.00 0.00 C ATOM 725 C ALA A 51 -3.222 -8.120 -5.002 1.00 0.00 C ATOM 726 O ALA A 51 -3.919 -8.519 -5.933 1.00 0.00 O ATOM 727 CB ALA A 51 -4.807 -8.310 -3.023 1.00 0.00 C ATOM 0 H ALA A 51 -5.567 -6.212 -4.024 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.051 -7.113 -3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.265 -9.188 -2.670 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.208 -7.764 -2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.626 -8.625 -3.670 1.00 0.00 H new ATOM 733 N ALA A 52 -1.906 -8.261 -4.935 1.00 0.00 N ATOM 734 CA ALA A 52 -1.169 -8.922 -5.999 1.00 0.00 C ATOM 735 C ALA A 52 0.201 -9.355 -5.472 1.00 0.00 C ATOM 736 O ALA A 52 0.412 -10.529 -5.174 1.00 0.00 O ATOM 737 CB ALA A 52 -1.061 -7.985 -7.204 1.00 0.00 C ATOM 0 H ALA A 52 -1.331 -7.929 -4.161 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.693 -9.819 -6.329 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.508 -8.481 -8.002 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.060 -7.731 -7.558 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.538 -7.075 -6.911 1.00 0.00 H new TER 743 ALA A 52 HETATM 744 NI NI A 53 3.774 3.080 -7.274 1.00 0.00 NI