USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 460 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 Single : A 1 GLY N :NH3+ -124:sc= 0.124 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -5.63! C(o=-5.6!,f=-20!) USER MOD Single : A 18 THR OG1 : rot -14:sc= -1.21! USER MOD Single : A 20 LYS NZ :NH3+ 167:sc= -0.0326 (180deg=-0.28) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -4.94! C(o=-4.9!,f=-7.9!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -80:sc= -1.54! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.049) USER MOD Single : A 61 SER OG : rot -93:sc= 0.671 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.377 -14.384 9.868 1.00 0.00 N ATOM 2 CA GLY A 1 -14.095 -13.919 8.648 1.00 0.00 C ATOM 3 C GLY A 1 -13.561 -12.546 8.237 1.00 0.00 C ATOM 4 O GLY A 1 -12.703 -11.983 8.886 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.944 -15.312 9.684 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.635 -13.699 10.116 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.050 -14.466 10.657 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.956 -14.633 7.836 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.166 -13.862 8.843 1.00 0.00 H new ATOM 10 N LYS A 2 -14.066 -12.001 7.164 1.00 0.00 N ATOM 11 CA LYS A 2 -13.590 -10.663 6.713 1.00 0.00 C ATOM 12 C LYS A 2 -14.671 -9.619 7.006 1.00 0.00 C ATOM 13 O LYS A 2 -15.536 -9.361 6.194 1.00 0.00 O ATOM 14 CB LYS A 2 -13.309 -10.707 5.208 1.00 0.00 C ATOM 15 CG LYS A 2 -13.018 -9.296 4.695 1.00 0.00 C ATOM 16 CD LYS A 2 -12.939 -9.316 3.166 1.00 0.00 C ATOM 17 CE LYS A 2 -11.537 -9.746 2.728 1.00 0.00 C ATOM 18 NZ LYS A 2 -11.064 -8.855 1.631 1.00 0.00 N ATOM 0 H LYS A 2 -14.787 -12.425 6.580 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.676 -10.397 7.244 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.460 -11.360 5.006 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.166 -11.126 4.681 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.800 -8.610 5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.080 -8.931 5.114 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.683 -10.003 2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.168 -8.328 2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.850 -9.697 3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.552 -10.782 2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.111 -9.147 1.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.715 -8.923 0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.035 -7.872 1.970 1.00 0.00 H new ATOM 32 N GLU A 3 -14.631 -9.023 8.167 1.00 0.00 N ATOM 33 CA GLU A 3 -15.658 -8.002 8.518 1.00 0.00 C ATOM 34 C GLU A 3 -15.052 -6.603 8.404 1.00 0.00 C ATOM 35 O GLU A 3 -15.501 -5.668 9.039 1.00 0.00 O ATOM 36 CB GLU A 3 -16.136 -8.235 9.953 1.00 0.00 C ATOM 37 CG GLU A 3 -17.195 -9.340 9.965 1.00 0.00 C ATOM 38 CD GLU A 3 -17.946 -9.311 11.297 1.00 0.00 C ATOM 39 OE1 GLU A 3 -17.894 -8.290 11.963 1.00 0.00 O ATOM 40 OE2 GLU A 3 -18.559 -10.313 11.630 1.00 0.00 O ATOM 0 H GLU A 3 -13.931 -9.199 8.888 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.502 -8.087 7.833 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.295 -8.516 10.587 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.551 -7.314 10.363 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.892 -9.199 9.139 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.723 -10.312 9.822 1.00 0.00 H new ATOM 47 N CYS A 4 -14.039 -6.449 7.599 1.00 0.00 N ATOM 48 CA CYS A 4 -13.413 -5.108 7.446 1.00 0.00 C ATOM 49 C CYS A 4 -12.477 -5.113 6.237 1.00 0.00 C ATOM 50 O CYS A 4 -11.650 -5.989 6.079 1.00 0.00 O ATOM 51 CB CYS A 4 -12.618 -4.766 8.708 1.00 0.00 C ATOM 52 SG CYS A 4 -11.787 -3.175 8.481 1.00 0.00 S ATOM 0 H CYS A 4 -13.618 -7.192 7.041 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.193 -4.361 7.296 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.284 -4.721 9.570 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.885 -5.546 8.912 1.00 0.00 H new ATOM 57 N ASP A 5 -12.600 -4.133 5.385 1.00 0.00 N ATOM 58 CA ASP A 5 -11.720 -4.066 4.185 1.00 0.00 C ATOM 59 C ASP A 5 -10.729 -2.914 4.358 1.00 0.00 C ATOM 60 O ASP A 5 -9.656 -2.910 3.788 1.00 0.00 O ATOM 61 CB ASP A 5 -12.574 -3.825 2.938 1.00 0.00 C ATOM 62 CG ASP A 5 -11.938 -4.527 1.737 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.766 -4.854 1.819 1.00 0.00 O ATOM 64 OD2 ASP A 5 -12.634 -4.724 0.754 1.00 0.00 O ATOM 0 H ASP A 5 -13.275 -3.373 5.469 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.177 -5.004 4.072 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.584 -4.201 3.099 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.659 -2.756 2.744 1.00 0.00 H new ATOM 69 N CYS A 6 -11.083 -1.937 5.148 1.00 0.00 N ATOM 70 CA CYS A 6 -10.168 -0.784 5.369 1.00 0.00 C ATOM 71 C CYS A 6 -9.649 -0.829 6.808 1.00 0.00 C ATOM 72 O CYS A 6 -10.410 -0.927 7.750 1.00 0.00 O ATOM 73 CB CYS A 6 -10.929 0.523 5.130 1.00 0.00 C ATOM 74 SG CYS A 6 -12.138 0.770 6.454 1.00 0.00 S ATOM 0 H CYS A 6 -11.969 -1.889 5.651 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.327 -0.838 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.233 1.361 5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.433 0.491 4.164 1.00 0.00 H new ATOM 79 N SER A 7 -8.359 -0.773 6.983 1.00 0.00 N ATOM 80 CA SER A 7 -7.784 -0.828 8.357 1.00 0.00 C ATOM 81 C SER A 7 -8.192 0.413 9.153 1.00 0.00 C ATOM 82 O SER A 7 -8.161 0.418 10.367 1.00 0.00 O ATOM 83 CB SER A 7 -6.260 -0.892 8.263 1.00 0.00 C ATOM 84 OG SER A 7 -5.746 -1.565 9.404 1.00 0.00 O ATOM 0 H SER A 7 -7.675 -0.691 6.231 1.00 0.00 H new ATOM 0 HA SER A 7 -8.163 -1.714 8.866 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.962 -1.414 7.354 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.845 0.114 8.203 1.00 0.00 H new ATOM 0 HG SER A 7 -4.769 -1.609 9.345 1.00 0.00 H new ATOM 90 N SER A 8 -8.570 1.468 8.486 1.00 0.00 N ATOM 91 CA SER A 8 -8.970 2.701 9.222 1.00 0.00 C ATOM 92 C SER A 8 -10.501 2.794 9.284 1.00 0.00 C ATOM 93 O SER A 8 -11.160 2.750 8.265 1.00 0.00 O ATOM 94 CB SER A 8 -8.416 3.926 8.496 1.00 0.00 C ATOM 95 OG SER A 8 -7.109 3.637 8.020 1.00 0.00 O ATOM 0 H SER A 8 -8.619 1.531 7.469 1.00 0.00 H new ATOM 0 HA SER A 8 -8.570 2.663 10.235 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.067 4.196 7.665 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.389 4.782 9.171 1.00 0.00 H new ATOM 0 HG SER A 8 -6.751 4.420 7.552 1.00 0.00 H new ATOM 101 N PRO A 9 -11.025 2.928 10.479 1.00 0.00 N ATOM 102 CA PRO A 9 -12.477 3.036 10.698 1.00 0.00 C ATOM 103 C PRO A 9 -12.953 4.454 10.374 1.00 0.00 C ATOM 104 O PRO A 9 -14.084 4.669 9.984 1.00 0.00 O ATOM 105 CB PRO A 9 -12.641 2.733 12.190 1.00 0.00 C ATOM 106 CG PRO A 9 -11.272 3.028 12.848 1.00 0.00 C ATOM 107 CD PRO A 9 -10.224 2.981 11.720 1.00 0.00 C ATOM 0 HA PRO A 9 -13.060 2.364 10.068 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.424 3.352 12.628 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.931 1.694 12.346 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.277 4.005 13.332 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.045 2.291 13.619 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.579 3.859 11.740 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.578 2.108 11.814 1.00 0.00 H new ATOM 115 N GLU A 10 -12.093 5.423 10.528 1.00 0.00 N ATOM 116 CA GLU A 10 -12.486 6.828 10.225 1.00 0.00 C ATOM 117 C GLU A 10 -12.152 7.134 8.767 1.00 0.00 C ATOM 118 O GLU A 10 -11.629 8.182 8.444 1.00 0.00 O ATOM 119 CB GLU A 10 -11.711 7.783 11.133 1.00 0.00 C ATOM 120 CG GLU A 10 -10.209 7.545 10.957 1.00 0.00 C ATOM 121 CD GLU A 10 -9.427 8.618 11.715 1.00 0.00 C ATOM 122 OE1 GLU A 10 -9.906 9.738 11.777 1.00 0.00 O ATOM 123 OE2 GLU A 10 -8.362 8.303 12.218 1.00 0.00 O ATOM 0 H GLU A 10 -11.133 5.302 10.851 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.555 6.955 10.395 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.958 8.816 10.888 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.996 7.625 12.173 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.941 6.556 11.328 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.948 7.570 9.899 1.00 0.00 H new ATOM 130 N ASN A 11 -12.444 6.222 7.885 1.00 0.00 N ATOM 131 CA ASN A 11 -12.137 6.450 6.447 1.00 0.00 C ATOM 132 C ASN A 11 -13.447 6.488 5.649 1.00 0.00 C ATOM 133 O ASN A 11 -14.299 5.640 5.828 1.00 0.00 O ATOM 134 CB ASN A 11 -11.255 5.305 5.942 1.00 0.00 C ATOM 135 CG ASN A 11 -10.752 5.619 4.532 1.00 0.00 C ATOM 136 OD1 ASN A 11 -11.513 6.024 3.679 1.00 0.00 O ATOM 137 ND2 ASN A 11 -9.489 5.445 4.250 1.00 0.00 N ATOM 0 H ASN A 11 -12.883 5.326 8.098 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.614 7.398 6.321 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.410 5.161 6.615 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.821 4.373 5.937 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.143 5.650 3.313 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.849 5.104 4.967 1.00 0.00 H new ATOM 144 N PRO A 12 -13.573 7.472 4.793 1.00 0.00 N ATOM 145 CA PRO A 12 -14.774 7.641 3.956 1.00 0.00 C ATOM 146 C PRO A 12 -14.760 6.639 2.797 1.00 0.00 C ATOM 147 O PRO A 12 -15.776 6.357 2.193 1.00 0.00 O ATOM 148 CB PRO A 12 -14.659 9.080 3.446 1.00 0.00 C ATOM 149 CG PRO A 12 -13.163 9.459 3.545 1.00 0.00 C ATOM 150 CD PRO A 12 -12.534 8.500 4.573 1.00 0.00 C ATOM 0 HA PRO A 12 -15.704 7.464 4.496 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.012 9.157 2.418 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.271 9.755 4.045 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.674 9.363 2.576 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.046 10.496 3.860 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.612 8.059 4.194 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.283 9.017 5.499 1.00 0.00 H new ATOM 158 N CYS A 13 -13.615 6.098 2.490 1.00 0.00 N ATOM 159 CA CYS A 13 -13.529 5.110 1.380 1.00 0.00 C ATOM 160 C CYS A 13 -14.229 3.816 1.798 1.00 0.00 C ATOM 161 O CYS A 13 -14.618 3.013 0.972 1.00 0.00 O ATOM 162 CB CYS A 13 -12.059 4.812 1.076 1.00 0.00 C ATOM 163 SG CYS A 13 -11.289 6.250 0.290 1.00 0.00 S ATOM 0 H CYS A 13 -12.733 6.298 2.961 1.00 0.00 H new ATOM 0 HA CYS A 13 -14.011 5.518 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -11.531 4.564 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.983 3.944 0.421 1.00 0.00 H new ATOM 168 N CYS A 14 -14.388 3.602 3.078 1.00 0.00 N ATOM 169 CA CYS A 14 -15.057 2.353 3.544 1.00 0.00 C ATOM 170 C CYS A 14 -16.133 2.685 4.580 1.00 0.00 C ATOM 171 O CYS A 14 -16.182 3.774 5.118 1.00 0.00 O ATOM 172 CB CYS A 14 -14.018 1.423 4.174 1.00 0.00 C ATOM 173 SG CYS A 14 -13.408 2.156 5.712 1.00 0.00 S ATOM 0 H CYS A 14 -14.085 4.236 3.818 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.524 1.862 2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.461 0.447 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.191 1.262 3.482 1.00 0.00 H new ATOM 178 N ASP A 15 -16.996 1.746 4.860 1.00 0.00 N ATOM 179 CA ASP A 15 -18.074 1.991 5.860 1.00 0.00 C ATOM 180 C ASP A 15 -17.609 1.512 7.235 1.00 0.00 C ATOM 181 O ASP A 15 -17.231 0.369 7.410 1.00 0.00 O ATOM 182 CB ASP A 15 -19.330 1.218 5.453 1.00 0.00 C ATOM 183 CG ASP A 15 -20.528 1.736 6.251 1.00 0.00 C ATOM 184 OD1 ASP A 15 -20.327 2.147 7.382 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.625 1.713 5.718 1.00 0.00 O ATOM 0 H ASP A 15 -17.001 0.817 4.438 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.298 3.057 5.900 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.512 1.336 4.385 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.190 0.153 5.637 1.00 0.00 H new ATOM 190 N ALA A 16 -17.636 2.376 8.213 1.00 0.00 N ATOM 191 CA ALA A 16 -17.197 1.972 9.578 1.00 0.00 C ATOM 192 C ALA A 16 -18.162 0.925 10.138 1.00 0.00 C ATOM 193 O ALA A 16 -17.771 0.032 10.863 1.00 0.00 O ATOM 194 CB ALA A 16 -17.185 3.198 10.495 1.00 0.00 C ATOM 0 H ALA A 16 -17.943 3.345 8.125 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.194 1.548 9.525 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.864 2.902 11.494 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.495 3.943 10.098 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.187 3.623 10.547 1.00 0.00 H new ATOM 200 N ALA A 17 -19.421 1.025 9.809 1.00 0.00 N ATOM 201 CA ALA A 17 -20.406 0.033 10.325 1.00 0.00 C ATOM 202 C ALA A 17 -19.884 -1.381 10.064 1.00 0.00 C ATOM 203 O ALA A 17 -19.861 -2.218 10.944 1.00 0.00 O ATOM 204 CB ALA A 17 -21.745 0.222 9.611 1.00 0.00 C ATOM 0 H ALA A 17 -19.810 1.750 9.206 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.544 0.180 11.396 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.465 -0.504 9.989 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -22.116 1.230 9.795 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.610 0.075 8.539 1.00 0.00 H new ATOM 210 N THR A 18 -19.463 -1.653 8.860 1.00 0.00 N ATOM 211 CA THR A 18 -18.940 -3.012 8.542 1.00 0.00 C ATOM 212 C THR A 18 -17.433 -2.930 8.285 1.00 0.00 C ATOM 213 O THR A 18 -16.803 -3.902 7.920 1.00 0.00 O ATOM 214 CB THR A 18 -19.644 -3.551 7.295 1.00 0.00 C ATOM 215 OG1 THR A 18 -19.054 -4.788 6.920 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.499 -2.547 6.152 1.00 0.00 C ATOM 0 H THR A 18 -19.458 -0.993 8.082 1.00 0.00 H new ATOM 0 HA THR A 18 -19.129 -3.681 9.382 1.00 0.00 H new ATOM 0 HB THR A 18 -20.702 -3.702 7.510 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.201 -4.899 7.390 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.001 -2.932 5.264 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.951 -1.598 6.442 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.442 -2.394 5.934 1.00 0.00 H new ATOM 224 N CYS A 19 -16.851 -1.777 8.477 1.00 0.00 N ATOM 225 CA CYS A 19 -15.384 -1.635 8.249 1.00 0.00 C ATOM 226 C CYS A 19 -15.035 -2.102 6.835 1.00 0.00 C ATOM 227 O CYS A 19 -13.907 -2.450 6.551 1.00 0.00 O ATOM 228 CB CYS A 19 -14.630 -2.495 9.266 1.00 0.00 C ATOM 229 SG CYS A 19 -12.950 -1.854 9.474 1.00 0.00 S ATOM 0 H CYS A 19 -17.327 -0.928 8.782 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.099 -0.590 8.365 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -15.154 -2.489 10.222 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -14.596 -3.531 8.928 1.00 0.00 H new ATOM 234 N LYS A 20 -15.989 -2.117 5.945 1.00 0.00 N ATOM 235 CA LYS A 20 -15.697 -2.572 4.554 1.00 0.00 C ATOM 236 C LYS A 20 -15.949 -1.429 3.569 1.00 0.00 C ATOM 237 O LYS A 20 -16.659 -0.488 3.859 1.00 0.00 O ATOM 238 CB LYS A 20 -16.601 -3.757 4.203 1.00 0.00 C ATOM 239 CG LYS A 20 -16.414 -4.868 5.240 1.00 0.00 C ATOM 240 CD LYS A 20 -15.898 -6.132 4.549 1.00 0.00 C ATOM 241 CE LYS A 20 -17.080 -7.030 4.179 1.00 0.00 C ATOM 242 NZ LYS A 20 -17.768 -6.475 2.979 1.00 0.00 N ATOM 0 H LYS A 20 -16.954 -1.836 6.118 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.653 -2.878 4.489 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.643 -3.438 4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -16.359 -4.130 3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.710 -4.548 6.008 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -17.360 -5.075 5.741 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.335 -5.866 3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.214 -6.666 5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.732 -8.043 3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -17.777 -7.094 5.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -18.424 -7.185 2.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.299 -5.622 3.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.062 -6.230 2.256 1.00 0.00 H new ATOM 256 N LEU A 21 -15.367 -1.509 2.402 1.00 0.00 N ATOM 257 CA LEU A 21 -15.567 -0.431 1.393 1.00 0.00 C ATOM 258 C LEU A 21 -17.057 -0.092 1.299 1.00 0.00 C ATOM 259 O LEU A 21 -17.902 -0.964 1.284 1.00 0.00 O ATOM 260 CB LEU A 21 -15.051 -0.907 0.036 1.00 0.00 C ATOM 261 CG LEU A 21 -13.542 -0.673 -0.037 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.854 -1.942 -0.537 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.251 0.478 -0.999 1.00 0.00 C ATOM 0 H LEU A 21 -14.762 -2.275 2.105 1.00 0.00 H new ATOM 0 HA LEU A 21 -15.017 0.461 1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -15.274 -1.965 -0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.554 -0.369 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.164 -0.422 0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.778 -1.776 -0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -13.062 -2.763 0.149 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.231 -2.194 -1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.175 0.645 -1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.628 0.228 -1.991 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.742 1.383 -0.642 1.00 0.00 H new ATOM 275 N ARG A 22 -17.386 1.171 1.251 1.00 0.00 N ATOM 276 CA ARG A 22 -18.823 1.565 1.178 1.00 0.00 C ATOM 277 C ARG A 22 -19.259 1.738 -0.291 1.00 0.00 C ATOM 278 O ARG A 22 -20.164 1.061 -0.738 1.00 0.00 O ATOM 279 CB ARG A 22 -19.037 2.863 1.984 1.00 0.00 C ATOM 280 CG ARG A 22 -20.119 3.741 1.337 1.00 0.00 C ATOM 281 CD ARG A 22 -20.545 4.837 2.316 1.00 0.00 C ATOM 282 NE ARG A 22 -21.653 4.333 3.175 1.00 0.00 N ATOM 283 CZ ARG A 22 -21.614 4.520 4.466 1.00 0.00 C ATOM 284 NH1 ARG A 22 -20.491 4.361 5.114 1.00 0.00 N ATOM 285 NH2 ARG A 22 -22.695 4.867 5.108 1.00 0.00 N ATOM 0 H ARG A 22 -16.723 1.946 1.259 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.441 0.779 1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -19.326 2.617 3.006 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.100 3.418 2.042 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -19.738 4.188 0.419 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.979 3.131 1.061 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -19.699 5.136 2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.869 5.722 1.769 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.442 3.842 2.754 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -19.646 4.091 4.611 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -20.459 4.507 6.123 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -23.571 4.992 4.601 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -22.664 5.013 6.117 1.00 0.00 H new ATOM 299 N PRO A 23 -18.620 2.640 -1.001 1.00 0.00 N ATOM 300 CA PRO A 23 -18.953 2.906 -2.413 1.00 0.00 C ATOM 301 C PRO A 23 -18.385 1.811 -3.318 1.00 0.00 C ATOM 302 O PRO A 23 -18.074 0.724 -2.876 1.00 0.00 O ATOM 303 CB PRO A 23 -18.282 4.253 -2.696 1.00 0.00 C ATOM 304 CG PRO A 23 -17.156 4.405 -1.648 1.00 0.00 C ATOM 305 CD PRO A 23 -17.515 3.470 -0.478 1.00 0.00 C ATOM 0 HA PRO A 23 -20.027 2.923 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -17.878 4.281 -3.708 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.000 5.069 -2.617 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.190 4.137 -2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.079 5.438 -1.309 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.663 2.858 -0.182 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -17.823 4.034 0.402 1.00 0.00 H new ATOM 313 N GLY A 24 -18.248 2.092 -4.586 1.00 0.00 N ATOM 314 CA GLY A 24 -17.699 1.070 -5.521 1.00 0.00 C ATOM 315 C GLY A 24 -16.176 1.192 -5.575 1.00 0.00 C ATOM 316 O GLY A 24 -15.553 0.887 -6.572 1.00 0.00 O ATOM 0 H GLY A 24 -18.493 2.985 -5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.983 0.071 -5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.121 1.209 -6.516 1.00 0.00 H new ATOM 320 N ALA A 25 -15.569 1.638 -4.508 1.00 0.00 N ATOM 321 CA ALA A 25 -14.087 1.779 -4.495 1.00 0.00 C ATOM 322 C ALA A 25 -13.444 0.391 -4.449 1.00 0.00 C ATOM 323 O ALA A 25 -14.080 -0.588 -4.115 1.00 0.00 O ATOM 324 CB ALA A 25 -13.668 2.583 -3.264 1.00 0.00 C ATOM 0 H ALA A 25 -16.038 1.911 -3.644 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.759 2.298 -5.396 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.583 2.689 -3.250 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.128 3.570 -3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -13.993 2.064 -2.362 1.00 0.00 H new ATOM 330 N GLN A 26 -12.186 0.298 -4.786 1.00 0.00 N ATOM 331 CA GLN A 26 -11.505 -1.027 -4.766 1.00 0.00 C ATOM 332 C GLN A 26 -10.689 -1.172 -3.479 1.00 0.00 C ATOM 333 O GLN A 26 -10.241 -2.247 -3.136 1.00 0.00 O ATOM 334 CB GLN A 26 -10.572 -1.137 -5.974 1.00 0.00 C ATOM 335 CG GLN A 26 -11.024 -2.294 -6.865 1.00 0.00 C ATOM 336 CD GLN A 26 -11.983 -1.772 -7.937 1.00 0.00 C ATOM 337 OE1 GLN A 26 -13.183 -1.918 -7.817 1.00 0.00 O ATOM 338 NE2 GLN A 26 -11.501 -1.164 -8.986 1.00 0.00 N ATOM 0 H GLN A 26 -11.601 1.082 -5.074 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.255 -1.817 -4.807 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.580 -0.205 -6.539 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.547 -1.299 -5.641 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.160 -2.764 -7.334 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.516 -3.059 -6.264 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.493 -1.042 -9.086 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.132 -0.811 -9.706 1.00 0.00 H new ATOM 347 N CYS A 27 -10.489 -0.099 -2.764 1.00 0.00 N ATOM 348 CA CYS A 27 -9.700 -0.184 -1.502 1.00 0.00 C ATOM 349 C CYS A 27 -10.083 0.968 -0.572 1.00 0.00 C ATOM 350 O CYS A 27 -10.470 2.033 -1.011 1.00 0.00 O ATOM 351 CB CYS A 27 -8.206 -0.102 -1.822 1.00 0.00 C ATOM 352 SG CYS A 27 -7.878 1.378 -2.806 1.00 0.00 S ATOM 0 H CYS A 27 -10.837 0.831 -2.998 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.916 -1.133 -1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.627 -0.073 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.891 -0.991 -2.368 1.00 0.00 H new ATOM 357 N GLY A 28 -9.968 0.764 0.713 1.00 0.00 N ATOM 358 CA GLY A 28 -10.312 1.846 1.672 1.00 0.00 C ATOM 359 C GLY A 28 -9.057 2.660 1.953 1.00 0.00 C ATOM 360 O GLY A 28 -9.118 3.815 2.326 1.00 0.00 O ATOM 0 H GLY A 28 -9.650 -0.107 1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.093 2.484 1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.703 1.422 2.597 1.00 0.00 H new ATOM 364 N GLU A 29 -7.916 2.062 1.776 1.00 0.00 N ATOM 365 CA GLU A 29 -6.651 2.790 2.028 1.00 0.00 C ATOM 366 C GLU A 29 -5.479 1.978 1.467 1.00 0.00 C ATOM 367 O GLU A 29 -5.668 1.034 0.727 1.00 0.00 O ATOM 368 CB GLU A 29 -6.483 2.977 3.533 1.00 0.00 C ATOM 369 CG GLU A 29 -6.340 1.611 4.203 1.00 0.00 C ATOM 370 CD GLU A 29 -4.982 1.526 4.902 1.00 0.00 C ATOM 371 OE1 GLU A 29 -3.982 1.464 4.206 1.00 0.00 O ATOM 372 OE2 GLU A 29 -4.964 1.527 6.122 1.00 0.00 O ATOM 0 H GLU A 29 -7.807 1.096 1.466 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.674 3.764 1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.604 3.589 3.738 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.343 3.507 3.943 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.143 1.462 4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.429 0.818 3.460 1.00 0.00 H new ATOM 379 N GLY A 30 -4.273 2.333 1.813 1.00 0.00 N ATOM 380 CA GLY A 30 -3.100 1.572 1.297 1.00 0.00 C ATOM 381 C GLY A 30 -1.983 2.545 0.911 1.00 0.00 C ATOM 382 O GLY A 30 -2.160 3.747 0.925 1.00 0.00 O ATOM 0 H GLY A 30 -4.049 3.115 2.429 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.743 0.876 2.056 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.392 0.977 0.432 1.00 0.00 H new ATOM 386 N LEU A 31 -0.834 2.033 0.564 1.00 0.00 N ATOM 387 CA LEU A 31 0.293 2.926 0.173 1.00 0.00 C ATOM 388 C LEU A 31 0.064 3.445 -1.247 1.00 0.00 C ATOM 389 O LEU A 31 0.445 4.549 -1.582 1.00 0.00 O ATOM 390 CB LEU A 31 1.609 2.147 0.217 1.00 0.00 C ATOM 391 CG LEU A 31 2.301 2.378 1.560 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.904 1.271 2.538 1.00 0.00 C ATOM 393 CD2 LEU A 31 3.818 2.358 1.357 1.00 0.00 C ATOM 0 H LEU A 31 -0.627 1.035 0.534 1.00 0.00 H new ATOM 0 HA LEU A 31 0.343 3.764 0.868 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.418 1.083 0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.259 2.467 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 31 1.998 3.344 1.965 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.398 1.437 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.823 1.282 2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.207 0.304 2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.315 2.522 2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.118 1.391 0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.102 3.146 0.660 1.00 0.00 H new ATOM 405 N CYS A 32 -0.546 2.655 -2.089 1.00 0.00 N ATOM 406 CA CYS A 32 -0.781 3.111 -3.487 1.00 0.00 C ATOM 407 C CYS A 32 -2.260 2.956 -3.855 1.00 0.00 C ATOM 408 O CYS A 32 -2.623 2.145 -4.683 1.00 0.00 O ATOM 409 CB CYS A 32 0.076 2.283 -4.445 1.00 0.00 C ATOM 410 SG CYS A 32 1.805 2.342 -3.913 1.00 0.00 S ATOM 0 H CYS A 32 -0.889 1.720 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.507 4.163 -3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.275 1.251 -4.464 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.017 2.670 -5.460 1.00 0.00 H new ATOM 415 N CYS A 33 -3.111 3.745 -3.258 1.00 0.00 N ATOM 416 CA CYS A 33 -4.563 3.668 -3.584 1.00 0.00 C ATOM 417 C CYS A 33 -5.099 5.095 -3.732 1.00 0.00 C ATOM 418 O CYS A 33 -5.025 5.894 -2.821 1.00 0.00 O ATOM 419 CB CYS A 33 -5.310 2.931 -2.467 1.00 0.00 C ATOM 420 SG CYS A 33 -5.880 1.334 -3.092 1.00 0.00 S ATOM 0 H CYS A 33 -2.862 4.442 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.713 3.119 -4.514 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.655 2.787 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.157 3.525 -2.125 1.00 0.00 H new ATOM 425 N GLU A 34 -5.619 5.428 -4.884 1.00 0.00 N ATOM 426 CA GLU A 34 -6.133 6.808 -5.099 1.00 0.00 C ATOM 427 C GLU A 34 -7.658 6.783 -5.198 1.00 0.00 C ATOM 428 O GLU A 34 -8.230 5.972 -5.894 1.00 0.00 O ATOM 429 CB GLU A 34 -5.544 7.365 -6.398 1.00 0.00 C ATOM 430 CG GLU A 34 -6.185 8.717 -6.721 1.00 0.00 C ATOM 431 CD GLU A 34 -6.036 9.007 -8.215 1.00 0.00 C ATOM 432 OE1 GLU A 34 -6.461 8.179 -9.005 1.00 0.00 O ATOM 433 OE2 GLU A 34 -5.500 10.053 -8.546 1.00 0.00 O ATOM 0 H GLU A 34 -5.709 4.802 -5.684 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.841 7.440 -4.261 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.464 7.479 -6.299 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.717 6.666 -7.216 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.239 8.707 -6.445 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.710 9.506 -6.137 1.00 0.00 H new ATOM 440 N GLN A 35 -8.310 7.675 -4.504 1.00 0.00 N ATOM 441 CA GLN A 35 -9.800 7.736 -4.539 1.00 0.00 C ATOM 442 C GLN A 35 -10.396 6.418 -4.036 1.00 0.00 C ATOM 443 O GLN A 35 -11.435 5.982 -4.490 1.00 0.00 O ATOM 444 CB GLN A 35 -10.281 8.053 -5.969 1.00 0.00 C ATOM 445 CG GLN A 35 -10.495 6.776 -6.799 1.00 0.00 C ATOM 446 CD GLN A 35 -11.960 6.694 -7.233 1.00 0.00 C ATOM 447 OE1 GLN A 35 -12.255 6.638 -8.410 1.00 0.00 O ATOM 448 NE2 GLN A 35 -12.897 6.687 -6.325 1.00 0.00 N ATOM 0 H GLN A 35 -7.868 8.374 -3.906 1.00 0.00 H new ATOM 0 HA GLN A 35 -10.141 8.534 -3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -11.213 8.616 -5.922 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.549 8.690 -6.465 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.845 6.784 -7.674 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.228 5.898 -6.211 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -12.650 6.734 -5.337 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -13.877 6.634 -6.604 1.00 0.00 H new ATOM 457 N CYS A 36 -9.746 5.781 -3.100 1.00 0.00 N ATOM 458 CA CYS A 36 -10.280 4.495 -2.570 1.00 0.00 C ATOM 459 C CYS A 36 -10.109 3.397 -3.624 1.00 0.00 C ATOM 460 O CYS A 36 -10.535 2.275 -3.436 1.00 0.00 O ATOM 461 CB CYS A 36 -11.769 4.654 -2.251 1.00 0.00 C ATOM 462 SG CYS A 36 -12.081 6.303 -1.569 1.00 0.00 S ATOM 0 H CYS A 36 -8.871 6.095 -2.681 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.736 4.224 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.361 4.507 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.080 3.891 -1.538 1.00 0.00 H new ATOM 467 N LYS A 37 -9.497 3.710 -4.733 1.00 0.00 N ATOM 468 CA LYS A 37 -9.316 2.683 -5.795 1.00 0.00 C ATOM 469 C LYS A 37 -7.860 2.217 -5.827 1.00 0.00 C ATOM 470 O LYS A 37 -6.989 2.820 -5.234 1.00 0.00 O ATOM 471 CB LYS A 37 -9.687 3.282 -7.152 1.00 0.00 C ATOM 472 CG LYS A 37 -11.140 2.937 -7.483 1.00 0.00 C ATOM 473 CD LYS A 37 -11.717 4.004 -8.415 1.00 0.00 C ATOM 474 CE LYS A 37 -11.805 3.447 -9.837 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.725 4.045 -10.672 1.00 0.00 N ATOM 0 H LYS A 37 -9.115 4.631 -4.949 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.961 1.831 -5.581 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.555 4.364 -7.132 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.025 2.894 -7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.193 1.957 -7.957 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.729 2.881 -6.568 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.706 4.307 -8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.088 4.894 -8.400 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.708 2.361 -9.821 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.780 3.673 -10.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.784 3.667 -11.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.838 5.079 -10.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.799 3.807 -10.263 1.00 0.00 H new ATOM 489 N PHE A 38 -7.596 1.145 -6.523 1.00 0.00 N ATOM 490 CA PHE A 38 -6.201 0.634 -6.603 1.00 0.00 C ATOM 491 C PHE A 38 -5.377 1.553 -7.506 1.00 0.00 C ATOM 492 O PHE A 38 -5.698 1.755 -8.660 1.00 0.00 O ATOM 493 CB PHE A 38 -6.211 -0.779 -7.190 1.00 0.00 C ATOM 494 CG PHE A 38 -6.766 -1.755 -6.178 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.416 -1.646 -4.826 1.00 0.00 C ATOM 496 CD2 PHE A 38 -7.634 -2.772 -6.596 1.00 0.00 C ATOM 497 CE1 PHE A 38 -6.933 -2.554 -3.894 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.150 -3.680 -5.664 1.00 0.00 C ATOM 499 CZ PHE A 38 -7.800 -3.571 -4.313 1.00 0.00 C ATOM 0 H PHE A 38 -8.288 0.602 -7.040 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.762 0.611 -5.606 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.815 -0.801 -8.097 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.200 -1.071 -7.473 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.748 -0.862 -4.503 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.905 -2.856 -7.638 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.663 -2.470 -2.852 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.818 -4.465 -5.987 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.199 -4.271 -3.594 1.00 0.00 H new ATOM 509 N SER A 39 -4.318 2.113 -6.991 1.00 0.00 N ATOM 510 CA SER A 39 -3.474 3.018 -7.820 1.00 0.00 C ATOM 511 C SER A 39 -3.049 2.294 -9.096 1.00 0.00 C ATOM 512 O SER A 39 -3.552 1.237 -9.422 1.00 0.00 O ATOM 513 CB SER A 39 -2.225 3.408 -7.032 1.00 0.00 C ATOM 514 OG SER A 39 -1.373 2.276 -6.933 1.00 0.00 O ATOM 0 H SER A 39 -4.000 1.983 -6.031 1.00 0.00 H new ATOM 0 HA SER A 39 -4.046 3.910 -8.076 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.706 4.228 -7.529 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.501 3.761 -6.038 1.00 0.00 H new ATOM 0 HG SER A 39 -1.691 1.689 -6.216 1.00 0.00 H new ATOM 520 N ARG A 40 -2.116 2.852 -9.814 1.00 0.00 N ATOM 521 CA ARG A 40 -1.642 2.198 -11.064 1.00 0.00 C ATOM 522 C ARG A 40 -0.178 1.793 -10.889 1.00 0.00 C ATOM 523 O ARG A 40 0.595 2.486 -10.257 1.00 0.00 O ATOM 524 CB ARG A 40 -1.765 3.179 -12.233 1.00 0.00 C ATOM 525 CG ARG A 40 -3.188 3.131 -12.792 1.00 0.00 C ATOM 526 CD ARG A 40 -3.517 4.463 -13.473 1.00 0.00 C ATOM 527 NE ARG A 40 -4.684 4.282 -14.382 1.00 0.00 N ATOM 528 CZ ARG A 40 -4.891 5.127 -15.354 1.00 0.00 C ATOM 529 NH1 ARG A 40 -4.181 5.052 -16.445 1.00 0.00 N ATOM 530 NH2 ARG A 40 -5.807 6.049 -15.235 1.00 0.00 N ATOM 0 H ARG A 40 -1.660 3.736 -9.588 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.247 1.315 -11.271 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.528 4.189 -11.900 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.048 2.924 -13.013 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.282 2.313 -13.506 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.899 2.936 -11.989 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.741 5.221 -12.723 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.655 4.818 -14.037 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.321 3.497 -14.244 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.464 4.333 -16.538 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.343 5.713 -17.205 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.362 6.109 -14.381 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.968 6.709 -15.996 1.00 0.00 H new ATOM 544 N ALA A 41 0.208 0.674 -11.437 1.00 0.00 N ATOM 545 CA ALA A 41 1.620 0.226 -11.300 1.00 0.00 C ATOM 546 C ALA A 41 2.547 1.398 -11.598 1.00 0.00 C ATOM 547 O ALA A 41 2.113 2.456 -12.006 1.00 0.00 O ATOM 548 CB ALA A 41 1.888 -0.913 -12.283 1.00 0.00 C ATOM 0 H ALA A 41 -0.395 0.051 -11.974 1.00 0.00 H new ATOM 0 HA ALA A 41 1.800 -0.128 -10.285 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.922 -1.243 -12.184 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.219 -1.746 -12.066 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.714 -0.564 -13.301 1.00 0.00 H new ATOM 554 N GLY A 42 3.821 1.233 -11.385 1.00 0.00 N ATOM 555 CA GLY A 42 4.751 2.360 -11.644 1.00 0.00 C ATOM 556 C GLY A 42 4.525 3.417 -10.567 1.00 0.00 C ATOM 557 O GLY A 42 4.767 4.590 -10.771 1.00 0.00 O ATOM 0 H GLY A 42 4.254 0.374 -11.046 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.784 2.013 -11.626 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.573 2.781 -12.634 1.00 0.00 H new ATOM 561 N LYS A 43 4.048 3.011 -9.418 1.00 0.00 N ATOM 562 CA LYS A 43 3.798 4.002 -8.333 1.00 0.00 C ATOM 563 C LYS A 43 4.839 3.821 -7.231 1.00 0.00 C ATOM 564 O LYS A 43 4.973 2.758 -6.659 1.00 0.00 O ATOM 565 CB LYS A 43 2.396 3.792 -7.759 1.00 0.00 C ATOM 566 CG LYS A 43 2.242 4.611 -6.476 1.00 0.00 C ATOM 567 CD LYS A 43 2.469 6.093 -6.785 1.00 0.00 C ATOM 568 CE LYS A 43 1.608 6.505 -7.981 1.00 0.00 C ATOM 569 NZ LYS A 43 1.052 7.868 -7.747 1.00 0.00 N ATOM 0 H LYS A 43 3.823 2.043 -9.187 1.00 0.00 H new ATOM 0 HA LYS A 43 3.872 5.011 -8.738 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.644 4.094 -8.488 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.232 2.735 -7.550 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.247 4.465 -6.056 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.957 4.271 -5.727 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.216 6.699 -5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.522 6.272 -7.003 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.205 6.496 -8.893 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.798 5.790 -8.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.467 8.148 -8.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.469 7.862 -6.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.832 8.546 -7.632 1.00 0.00 H new ATOM 583 N ILE A 44 5.584 4.849 -6.935 1.00 0.00 N ATOM 584 CA ILE A 44 6.624 4.732 -5.878 1.00 0.00 C ATOM 585 C ILE A 44 5.965 4.652 -4.499 1.00 0.00 C ATOM 586 O ILE A 44 5.398 5.612 -4.015 1.00 0.00 O ATOM 587 CB ILE A 44 7.540 5.955 -5.929 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.472 5.941 -4.713 1.00 0.00 C ATOM 589 CG2 ILE A 44 6.691 7.226 -5.900 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.449 4.770 -4.830 1.00 0.00 C ATOM 0 H ILE A 44 5.517 5.765 -7.380 1.00 0.00 H new ATOM 0 HA ILE A 44 7.206 3.826 -6.050 1.00 0.00 H new ATOM 0 HB ILE A 44 8.131 5.931 -6.844 1.00 0.00 H new ATOM 0 HG12 ILE A 44 9.021 6.881 -4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.889 5.852 -3.796 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.342 8.099 -5.936 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.022 7.236 -6.760 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.103 7.250 -4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.112 4.761 -3.964 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.892 3.834 -4.870 1.00 0.00 H new ATOM 0 HD13 ILE A 44 10.041 4.879 -5.739 1.00 0.00 H new ATOM 602 N CYS A 45 6.049 3.520 -3.854 1.00 0.00 N ATOM 603 CA CYS A 45 5.440 3.390 -2.497 1.00 0.00 C ATOM 604 C CYS A 45 6.497 3.739 -1.450 1.00 0.00 C ATOM 605 O CYS A 45 6.192 4.225 -0.379 1.00 0.00 O ATOM 606 CB CYS A 45 4.944 1.961 -2.272 1.00 0.00 C ATOM 607 SG CYS A 45 6.203 0.774 -2.797 1.00 0.00 S ATOM 0 H CYS A 45 6.511 2.681 -4.206 1.00 0.00 H new ATOM 0 HA CYS A 45 4.591 4.068 -2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.709 1.811 -1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.023 1.796 -2.830 1.00 0.00 H new ATOM 612 N ARG A 46 7.741 3.504 -1.762 1.00 0.00 N ATOM 613 CA ARG A 46 8.830 3.829 -0.801 1.00 0.00 C ATOM 614 C ARG A 46 10.085 4.204 -1.587 1.00 0.00 C ATOM 615 O ARG A 46 10.337 3.682 -2.655 1.00 0.00 O ATOM 616 CB ARG A 46 9.119 2.615 0.083 1.00 0.00 C ATOM 617 CG ARG A 46 8.887 2.989 1.549 1.00 0.00 C ATOM 618 CD ARG A 46 8.335 1.780 2.305 1.00 0.00 C ATOM 619 NE ARG A 46 7.445 2.246 3.406 1.00 0.00 N ATOM 620 CZ ARG A 46 6.895 1.380 4.213 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.466 0.238 3.748 1.00 0.00 N ATOM 622 NH2 ARG A 46 6.775 1.654 5.483 1.00 0.00 N ATOM 0 H ARG A 46 8.051 3.099 -2.645 1.00 0.00 H new ATOM 0 HA ARG A 46 8.527 4.663 -0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.473 1.784 -0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.147 2.283 -0.061 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.821 3.319 2.003 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.188 3.823 1.616 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.781 1.134 1.624 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.154 1.187 2.712 1.00 0.00 H new ATOM 0 HE ARG A 46 7.266 3.243 3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.561 0.024 2.755 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.036 -0.440 4.377 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.111 2.546 5.846 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.345 0.976 6.113 1.00 0.00 H new ATOM 636 N ILE A 47 10.867 5.115 -1.080 1.00 0.00 N ATOM 637 CA ILE A 47 12.092 5.525 -1.817 1.00 0.00 C ATOM 638 C ILE A 47 13.324 5.362 -0.920 1.00 0.00 C ATOM 639 O ILE A 47 13.706 6.277 -0.216 1.00 0.00 O ATOM 640 CB ILE A 47 11.951 6.985 -2.250 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.155 7.382 -3.104 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.876 7.884 -1.015 1.00 0.00 C ATOM 643 CD1 ILE A 47 12.671 8.163 -4.327 1.00 0.00 C ATOM 0 H ILE A 47 10.711 5.591 -0.191 1.00 0.00 H new ATOM 0 HA ILE A 47 12.216 4.893 -2.697 1.00 0.00 H new ATOM 0 HB ILE A 47 11.038 7.103 -2.834 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.845 7.990 -2.520 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.701 6.493 -3.419 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.776 8.923 -1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.014 7.602 -0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.785 7.769 -0.425 1.00 0.00 H new ATOM 0 HD11 ILE A 47 13.527 8.448 -4.939 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.997 7.539 -4.914 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.144 9.059 -4.001 1.00 0.00 H new ATOM 655 N PRO A 48 13.911 4.195 -0.981 1.00 0.00 N ATOM 656 CA PRO A 48 15.110 3.866 -0.193 1.00 0.00 C ATOM 657 C PRO A 48 16.354 4.463 -0.858 1.00 0.00 C ATOM 658 O PRO A 48 16.971 3.851 -1.707 1.00 0.00 O ATOM 659 CB PRO A 48 15.154 2.336 -0.230 1.00 0.00 C ATOM 660 CG PRO A 48 14.342 1.906 -1.475 1.00 0.00 C ATOM 661 CD PRO A 48 13.432 3.094 -1.840 1.00 0.00 C ATOM 0 HA PRO A 48 15.083 4.261 0.823 1.00 0.00 H new ATOM 0 HB2 PRO A 48 16.182 1.978 -0.294 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.725 1.913 0.678 1.00 0.00 H new ATOM 0 HG2 PRO A 48 15.006 1.658 -2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.750 1.016 -1.263 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.514 3.349 -2.897 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.384 2.866 -1.648 1.00 0.00 H new ATOM 669 N ARG A 49 16.721 5.657 -0.485 1.00 0.00 N ATOM 670 CA ARG A 49 17.917 6.295 -1.099 1.00 0.00 C ATOM 671 C ARG A 49 19.181 5.581 -0.620 1.00 0.00 C ATOM 672 O ARG A 49 19.278 5.163 0.517 1.00 0.00 O ATOM 673 CB ARG A 49 17.977 7.769 -0.691 1.00 0.00 C ATOM 674 CG ARG A 49 17.282 8.624 -1.754 1.00 0.00 C ATOM 675 CD ARG A 49 18.331 9.405 -2.548 1.00 0.00 C ATOM 676 NE ARG A 49 18.621 8.691 -3.824 1.00 0.00 N ATOM 677 CZ ARG A 49 18.505 9.318 -4.962 1.00 0.00 C ATOM 678 NH1 ARG A 49 17.584 10.230 -5.114 1.00 0.00 N ATOM 679 NH2 ARG A 49 19.307 9.028 -5.950 1.00 0.00 N ATOM 0 H ARG A 49 16.243 6.219 0.220 1.00 0.00 H new ATOM 0 HA ARG A 49 17.849 6.221 -2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 49 17.494 7.909 0.276 1.00 0.00 H new ATOM 0 HB3 ARG A 49 19.014 8.084 -0.578 1.00 0.00 H new ATOM 0 HG2 ARG A 49 16.702 7.989 -2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 49 16.582 9.313 -1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 49 17.970 10.412 -2.756 1.00 0.00 H new ATOM 0 HD3 ARG A 49 19.244 9.509 -1.961 1.00 0.00 H new ATOM 0 HE ARG A 49 18.910 7.713 -3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 49 16.955 10.453 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 49 17.494 10.720 -6.004 1.00 0.00 H new ATOM 0 HH21 ARG A 49 20.024 8.312 -5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 49 19.217 9.518 -6.840 1.00 0.00 H new ATOM 693 N GLY A 50 20.149 5.436 -1.482 1.00 0.00 N ATOM 694 CA GLY A 50 21.408 4.748 -1.082 1.00 0.00 C ATOM 695 C GLY A 50 21.717 3.634 -2.084 1.00 0.00 C ATOM 696 O GLY A 50 21.746 2.468 -1.742 1.00 0.00 O ATOM 0 H GLY A 50 20.122 5.765 -2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 50 22.231 5.462 -1.049 1.00 0.00 H new ATOM 0 HA3 GLY A 50 21.306 4.333 -0.079 1.00 0.00 H new ATOM 700 N GLU A 51 21.947 3.982 -3.322 1.00 0.00 N ATOM 701 CA GLU A 51 22.254 2.941 -4.342 1.00 0.00 C ATOM 702 C GLU A 51 21.213 1.822 -4.263 1.00 0.00 C ATOM 703 O GLU A 51 21.466 0.699 -4.652 1.00 0.00 O ATOM 704 CB GLU A 51 23.644 2.361 -4.074 1.00 0.00 C ATOM 705 CG GLU A 51 24.708 3.407 -4.408 1.00 0.00 C ATOM 706 CD GLU A 51 25.233 3.170 -5.825 1.00 0.00 C ATOM 707 OE1 GLU A 51 24.489 3.420 -6.759 1.00 0.00 O ATOM 708 OE2 GLU A 51 26.368 2.742 -5.952 1.00 0.00 O ATOM 0 H GLU A 51 21.935 4.941 -3.669 1.00 0.00 H new ATOM 0 HA GLU A 51 22.230 3.389 -5.335 1.00 0.00 H new ATOM 0 HB2 GLU A 51 23.729 2.061 -3.029 1.00 0.00 H new ATOM 0 HB3 GLU A 51 23.798 1.466 -4.676 1.00 0.00 H new ATOM 0 HG2 GLU A 51 24.285 4.409 -4.329 1.00 0.00 H new ATOM 0 HG3 GLU A 51 25.527 3.349 -3.691 1.00 0.00 H new ATOM 715 N MET A 52 20.044 2.117 -3.763 1.00 0.00 N ATOM 716 CA MET A 52 18.993 1.064 -3.662 1.00 0.00 C ATOM 717 C MET A 52 17.969 1.254 -4.786 1.00 0.00 C ATOM 718 O MET A 52 17.930 2.291 -5.418 1.00 0.00 O ATOM 719 CB MET A 52 18.292 1.171 -2.307 1.00 0.00 C ATOM 720 CG MET A 52 18.771 0.040 -1.394 1.00 0.00 C ATOM 721 SD MET A 52 17.345 -0.731 -0.591 1.00 0.00 S ATOM 722 CE MET A 52 18.167 -1.163 0.963 1.00 0.00 C ATOM 0 H MET A 52 19.771 3.039 -3.421 1.00 0.00 H new ATOM 0 HA MET A 52 19.454 0.081 -3.755 1.00 0.00 H new ATOM 0 HB2 MET A 52 18.506 2.137 -1.850 1.00 0.00 H new ATOM 0 HB3 MET A 52 17.212 1.113 -2.439 1.00 0.00 H new ATOM 0 HG2 MET A 52 19.321 -0.702 -1.974 1.00 0.00 H new ATOM 0 HG3 MET A 52 19.458 0.430 -0.643 1.00 0.00 H new ATOM 0 HE1 MET A 52 17.457 -1.660 1.624 1.00 0.00 H new ATOM 0 HE2 MET A 52 19.003 -1.832 0.759 1.00 0.00 H new ATOM 0 HE3 MET A 52 18.537 -0.257 1.443 1.00 0.00 H new ATOM 732 N PRO A 53 17.169 0.240 -5.000 1.00 0.00 N ATOM 733 CA PRO A 53 16.127 0.257 -6.043 1.00 0.00 C ATOM 734 C PRO A 53 14.921 1.082 -5.582 1.00 0.00 C ATOM 735 O PRO A 53 14.737 1.324 -4.406 1.00 0.00 O ATOM 736 CB PRO A 53 15.753 -1.220 -6.199 1.00 0.00 C ATOM 737 CG PRO A 53 16.167 -1.916 -4.880 1.00 0.00 C ATOM 738 CD PRO A 53 17.228 -1.014 -4.222 1.00 0.00 C ATOM 0 HA PRO A 53 16.462 0.708 -6.977 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.684 -1.333 -6.379 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.269 -1.664 -7.051 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.307 -2.045 -4.223 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.570 -2.909 -5.076 1.00 0.00 H new ATOM 0 HD2 PRO A 53 17.006 -0.840 -3.169 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.219 -1.465 -4.268 1.00 0.00 H new ATOM 746 N ASP A 54 14.100 1.518 -6.499 1.00 0.00 N ATOM 747 CA ASP A 54 12.910 2.327 -6.110 1.00 0.00 C ATOM 748 C ASP A 54 11.684 1.420 -5.996 1.00 0.00 C ATOM 749 O ASP A 54 11.334 0.711 -6.920 1.00 0.00 O ATOM 750 CB ASP A 54 12.653 3.400 -7.172 1.00 0.00 C ATOM 751 CG ASP A 54 13.891 4.290 -7.309 1.00 0.00 C ATOM 752 OD1 ASP A 54 14.852 3.844 -7.912 1.00 0.00 O ATOM 753 OD2 ASP A 54 13.854 5.403 -6.810 1.00 0.00 O ATOM 0 H ASP A 54 14.202 1.349 -7.500 1.00 0.00 H new ATOM 0 HA ASP A 54 13.097 2.803 -5.147 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.421 2.932 -8.129 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.788 4.002 -6.894 1.00 0.00 H new ATOM 758 N ASP A 55 11.025 1.441 -4.870 1.00 0.00 N ATOM 759 CA ASP A 55 9.819 0.585 -4.693 1.00 0.00 C ATOM 760 C ASP A 55 8.714 1.076 -5.636 1.00 0.00 C ATOM 761 O ASP A 55 8.487 2.259 -5.771 1.00 0.00 O ATOM 762 CB ASP A 55 9.346 0.679 -3.243 1.00 0.00 C ATOM 763 CG ASP A 55 8.791 -0.674 -2.795 1.00 0.00 C ATOM 764 OD1 ASP A 55 8.088 -1.293 -3.579 1.00 0.00 O ATOM 765 OD2 ASP A 55 9.077 -1.069 -1.678 1.00 0.00 O ATOM 0 H ASP A 55 11.271 2.015 -4.064 1.00 0.00 H new ATOM 0 HA ASP A 55 10.058 -0.453 -4.926 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.174 0.975 -2.599 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.578 1.447 -3.149 1.00 0.00 H new ATOM 770 N ARG A 56 8.040 0.177 -6.302 1.00 0.00 N ATOM 771 CA ARG A 56 6.968 0.591 -7.253 1.00 0.00 C ATOM 772 C ARG A 56 5.749 -0.314 -7.095 1.00 0.00 C ATOM 773 O ARG A 56 5.823 -1.508 -7.299 1.00 0.00 O ATOM 774 CB ARG A 56 7.505 0.462 -8.675 1.00 0.00 C ATOM 775 CG ARG A 56 6.712 1.376 -9.601 1.00 0.00 C ATOM 776 CD ARG A 56 7.667 2.346 -10.297 1.00 0.00 C ATOM 777 NE ARG A 56 8.509 1.601 -11.275 1.00 0.00 N ATOM 778 CZ ARG A 56 9.619 1.035 -10.887 1.00 0.00 C ATOM 779 NH1 ARG A 56 10.438 1.676 -10.097 1.00 0.00 N ATOM 780 NH2 ARG A 56 9.910 -0.170 -11.289 1.00 0.00 N ATOM 0 H ARG A 56 8.186 -0.830 -6.228 1.00 0.00 H new ATOM 0 HA ARG A 56 6.675 1.620 -7.047 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.562 0.727 -8.702 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.427 -0.572 -9.012 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.174 0.784 -10.341 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.965 1.929 -9.032 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.102 3.126 -10.808 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.299 2.842 -9.560 1.00 0.00 H new ATOM 0 HE ARG A 56 8.217 1.533 -12.250 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.210 2.619 -9.783 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.305 1.233 -9.794 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.270 -0.670 -11.906 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.777 -0.613 -10.986 1.00 0.00 H new ATOM 794 N CYS A 57 4.619 0.244 -6.749 1.00 0.00 N ATOM 795 CA CYS A 57 3.402 -0.600 -6.603 1.00 0.00 C ATOM 796 C CYS A 57 3.012 -1.135 -7.975 1.00 0.00 C ATOM 797 O CYS A 57 3.323 -0.539 -8.990 1.00 0.00 O ATOM 798 CB CYS A 57 2.244 0.227 -6.041 1.00 0.00 C ATOM 799 SG CYS A 57 2.495 0.478 -4.267 1.00 0.00 S ATOM 0 H CYS A 57 4.488 1.238 -6.563 1.00 0.00 H new ATOM 0 HA CYS A 57 3.614 -1.421 -5.918 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.187 1.188 -6.552 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.298 -0.284 -6.217 1.00 0.00 H new ATOM 804 N THR A 58 2.337 -2.252 -8.007 1.00 0.00 N ATOM 805 CA THR A 58 1.917 -2.844 -9.307 1.00 0.00 C ATOM 806 C THR A 58 0.579 -2.245 -9.735 1.00 0.00 C ATOM 807 O THR A 58 -0.029 -2.682 -10.692 1.00 0.00 O ATOM 808 CB THR A 58 1.764 -4.358 -9.144 1.00 0.00 C ATOM 809 OG1 THR A 58 0.612 -4.633 -8.359 1.00 0.00 O ATOM 810 CG2 THR A 58 3.003 -4.926 -8.452 1.00 0.00 C ATOM 0 H THR A 58 2.057 -2.783 -7.182 1.00 0.00 H new ATOM 0 HA THR A 58 2.670 -2.628 -10.065 1.00 0.00 H new ATOM 0 HB THR A 58 1.655 -4.821 -10.125 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.511 -5.602 -8.255 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.893 -6.004 -8.336 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.886 -4.714 -9.055 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.115 -4.465 -7.470 1.00 0.00 H new ATOM 818 N GLY A 59 0.110 -1.252 -9.033 1.00 0.00 N ATOM 819 CA GLY A 59 -1.192 -0.634 -9.405 1.00 0.00 C ATOM 820 C GLY A 59 -2.335 -1.467 -8.820 1.00 0.00 C ATOM 821 O GLY A 59 -3.237 -0.949 -8.192 1.00 0.00 O ATOM 0 H GLY A 59 0.571 -0.843 -8.220 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.243 0.388 -9.029 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.285 -0.580 -10.490 1.00 0.00 H new ATOM 825 N GLN A 60 -2.302 -2.756 -9.025 1.00 0.00 N ATOM 826 CA GLN A 60 -3.384 -3.625 -8.484 1.00 0.00 C ATOM 827 C GLN A 60 -3.182 -3.821 -6.980 1.00 0.00 C ATOM 828 O GLN A 60 -4.048 -4.316 -6.288 1.00 0.00 O ATOM 829 CB GLN A 60 -3.342 -4.986 -9.182 1.00 0.00 C ATOM 830 CG GLN A 60 -4.348 -5.002 -10.334 1.00 0.00 C ATOM 831 CD GLN A 60 -5.426 -6.051 -10.056 1.00 0.00 C ATOM 832 OE1 GLN A 60 -6.604 -5.768 -10.145 1.00 0.00 O ATOM 833 NE2 GLN A 60 -5.070 -7.260 -9.719 1.00 0.00 N ATOM 0 H GLN A 60 -1.572 -3.244 -9.544 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.350 -3.152 -8.662 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.338 -5.182 -9.559 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.575 -5.778 -8.471 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.804 -4.018 -10.447 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.840 -5.227 -11.272 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.081 -7.498 -9.644 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.781 -7.967 -9.530 1.00 0.00 H new ATOM 842 N SER A 61 -2.043 -3.442 -6.466 1.00 0.00 N ATOM 843 CA SER A 61 -1.797 -3.615 -5.008 1.00 0.00 C ATOM 844 C SER A 61 -1.985 -2.279 -4.287 1.00 0.00 C ATOM 845 O SER A 61 -1.488 -1.256 -4.714 1.00 0.00 O ATOM 846 CB SER A 61 -0.367 -4.110 -4.787 1.00 0.00 C ATOM 847 OG SER A 61 -0.077 -4.097 -3.395 1.00 0.00 O ATOM 0 H SER A 61 -1.276 -3.022 -6.991 1.00 0.00 H new ATOM 0 HA SER A 61 -2.504 -4.343 -4.611 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.253 -5.118 -5.185 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.338 -3.474 -5.323 1.00 0.00 H new ATOM 0 HG SER A 61 0.349 -3.247 -3.158 1.00 0.00 H new ATOM 853 N ALA A 62 -2.693 -2.283 -3.192 1.00 0.00 N ATOM 854 CA ALA A 62 -2.906 -1.016 -2.437 1.00 0.00 C ATOM 855 C ALA A 62 -1.717 -0.792 -1.502 1.00 0.00 C ATOM 856 O ALA A 62 -1.217 0.307 -1.366 1.00 0.00 O ATOM 857 CB ALA A 62 -4.192 -1.118 -1.616 1.00 0.00 C ATOM 0 H ALA A 62 -3.134 -3.109 -2.787 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.992 -0.181 -3.132 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.346 -0.191 -1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.037 -1.288 -2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.111 -1.948 -0.914 1.00 0.00 H new ATOM 863 N ASP A 63 -1.254 -1.832 -0.864 1.00 0.00 N ATOM 864 CA ASP A 63 -0.091 -1.684 0.051 1.00 0.00 C ATOM 865 C ASP A 63 1.198 -1.813 -0.762 1.00 0.00 C ATOM 866 O ASP A 63 1.169 -1.939 -1.970 1.00 0.00 O ATOM 867 CB ASP A 63 -0.136 -2.780 1.119 1.00 0.00 C ATOM 868 CG ASP A 63 -1.418 -2.636 1.942 1.00 0.00 C ATOM 869 OD1 ASP A 63 -1.673 -1.544 2.419 1.00 0.00 O ATOM 870 OD2 ASP A 63 -2.123 -3.623 2.080 1.00 0.00 O ATOM 0 H ASP A 63 -1.632 -2.777 -0.938 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.125 -0.709 0.538 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.101 -3.763 0.649 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.736 -2.706 1.768 1.00 0.00 H new ATOM 875 N CYS A 64 2.329 -1.784 -0.114 1.00 0.00 N ATOM 876 CA CYS A 64 3.613 -1.905 -0.860 1.00 0.00 C ATOM 877 C CYS A 64 4.469 -2.998 -0.229 1.00 0.00 C ATOM 878 O CYS A 64 4.703 -2.994 0.963 1.00 0.00 O ATOM 879 CB CYS A 64 4.352 -0.568 -0.817 1.00 0.00 C ATOM 880 SG CYS A 64 6.012 -0.770 -1.509 1.00 0.00 S ATOM 0 H CYS A 64 2.420 -1.682 0.897 1.00 0.00 H new ATOM 0 HA CYS A 64 3.411 -2.169 -1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.800 0.183 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.416 -0.209 0.210 1.00 0.00 H new ATOM 885 N PRO A 65 4.902 -3.911 -1.056 1.00 0.00 N ATOM 886 CA PRO A 65 5.728 -5.042 -0.621 1.00 0.00 C ATOM 887 C PRO A 65 7.181 -4.605 -0.416 1.00 0.00 C ATOM 888 O PRO A 65 7.549 -3.482 -0.700 1.00 0.00 O ATOM 889 CB PRO A 65 5.613 -6.027 -1.783 1.00 0.00 C ATOM 890 CG PRO A 65 5.211 -5.210 -3.028 1.00 0.00 C ATOM 891 CD PRO A 65 4.611 -3.900 -2.509 1.00 0.00 C ATOM 0 HA PRO A 65 5.408 -5.466 0.331 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.560 -6.541 -1.948 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.868 -6.793 -1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.076 -5.017 -3.662 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.488 -5.756 -3.634 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.061 -3.036 -2.998 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.539 -3.851 -2.699 1.00 0.00 H new ATOM 899 N ARG A 66 8.008 -5.486 0.076 1.00 0.00 N ATOM 900 CA ARG A 66 9.437 -5.125 0.299 1.00 0.00 C ATOM 901 C ARG A 66 10.331 -6.055 -0.522 1.00 0.00 C ATOM 902 O ARG A 66 10.398 -7.244 -0.278 1.00 0.00 O ATOM 903 CB ARG A 66 9.775 -5.274 1.783 1.00 0.00 C ATOM 904 CG ARG A 66 9.519 -6.716 2.223 1.00 0.00 C ATOM 905 CD ARG A 66 9.481 -6.786 3.751 1.00 0.00 C ATOM 906 NE ARG A 66 10.871 -6.883 4.278 1.00 0.00 N ATOM 907 CZ ARG A 66 11.141 -7.701 5.257 1.00 0.00 C ATOM 908 NH1 ARG A 66 10.983 -7.314 6.494 1.00 0.00 N ATOM 909 NH2 ARG A 66 11.572 -8.906 5.001 1.00 0.00 N ATOM 0 H ARG A 66 7.756 -6.440 0.333 1.00 0.00 H new ATOM 0 HA ARG A 66 9.604 -4.093 -0.010 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.818 -5.009 1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.169 -4.589 2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.575 -7.071 1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 66 10.302 -7.369 1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.989 -5.901 4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.898 -7.649 4.072 1.00 0.00 H new ATOM 0 HE ARG A 66 11.611 -6.310 3.873 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.648 -6.372 6.695 1.00 0.00 H new ATOM 0 HH12 ARG A 66 11.194 -7.954 7.260 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.698 -9.208 4.035 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.783 -9.546 5.767 1.00 0.00 H new ATOM 923 N TYR A 67 11.018 -5.524 -1.494 1.00 0.00 N ATOM 924 CA TYR A 67 11.907 -6.375 -2.332 1.00 0.00 C ATOM 925 C TYR A 67 13.145 -6.771 -1.525 1.00 0.00 C ATOM 926 O TYR A 67 14.183 -6.147 -1.617 1.00 0.00 O ATOM 927 CB TYR A 67 12.337 -5.592 -3.574 1.00 0.00 C ATOM 928 CG TYR A 67 12.728 -6.557 -4.668 1.00 0.00 C ATOM 929 CD1 TYR A 67 13.827 -7.406 -4.492 1.00 0.00 C ATOM 930 CD2 TYR A 67 11.991 -6.601 -5.857 1.00 0.00 C ATOM 931 CE1 TYR A 67 14.189 -8.300 -5.505 1.00 0.00 C ATOM 932 CE2 TYR A 67 12.354 -7.496 -6.872 1.00 0.00 C ATOM 933 CZ TYR A 67 13.454 -8.345 -6.695 1.00 0.00 C ATOM 934 OH TYR A 67 13.812 -9.228 -7.694 1.00 0.00 O ATOM 0 H TYR A 67 11.002 -4.535 -1.745 1.00 0.00 H new ATOM 0 HA TYR A 67 11.370 -7.273 -2.635 1.00 0.00 H new ATOM 0 HB2 TYR A 67 11.523 -4.952 -3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 67 13.176 -4.940 -3.333 1.00 0.00 H new ATOM 0 HD1 TYR A 67 14.395 -7.371 -3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 67 11.143 -5.946 -5.992 1.00 0.00 H new ATOM 0 HE1 TYR A 67 15.036 -8.956 -5.369 1.00 0.00 H new ATOM 0 HE2 TYR A 67 11.786 -7.531 -7.790 1.00 0.00 H new ATOM 0 HH TYR A 67 13.198 -9.131 -8.451 1.00 0.00 H new ATOM 944 N HIS A 68 13.044 -7.805 -0.734 1.00 0.00 N ATOM 945 CA HIS A 68 14.218 -8.238 0.075 1.00 0.00 C ATOM 946 C HIS A 68 14.263 -9.766 0.131 1.00 0.00 C ATOM 947 O HIS A 68 13.269 -10.382 -0.219 1.00 0.00 O ATOM 948 CB HIS A 68 14.093 -7.680 1.495 1.00 0.00 C ATOM 949 CG HIS A 68 15.382 -7.007 1.881 1.00 0.00 C ATOM 950 ND1 HIS A 68 16.322 -7.619 2.695 1.00 0.00 N ATOM 951 CD2 HIS A 68 15.902 -5.775 1.568 1.00 0.00 C ATOM 952 CE1 HIS A 68 17.349 -6.763 2.842 1.00 0.00 C ATOM 953 NE2 HIS A 68 17.145 -5.624 2.175 1.00 0.00 N ATOM 954 OXT HIS A 68 15.291 -10.295 0.521 1.00 0.00 O ATOM 0 H HIS A 68 12.201 -8.367 -0.614 1.00 0.00 H new ATOM 0 HA HIS A 68 15.133 -7.864 -0.384 1.00 0.00 H new ATOM 0 HB2 HIS A 68 13.269 -6.969 1.547 1.00 0.00 H new ATOM 0 HB3 HIS A 68 13.865 -8.484 2.195 1.00 0.00 H new ATOM 0 HD2 HIS A 68 15.420 -5.036 0.946 1.00 0.00 H new ATOM 0 HE1 HIS A 68 18.232 -6.971 3.428 1.00 0.00 H new ATOM 0 HE2 HIS A 68 17.767 -4.817 2.122 1.00 0.00 H new TER 962 HIS A 68