USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 462 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 NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -49:sc= 0.729 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 49:sc= 0.456 USER MOD Single : A 11 SER OG : rot -60:sc= 0.0621 USER MOD Single : A 14 ASN : amide:sc= -0.524 X(o=-0.52,f=-0.49) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0236 X(o=-0.024,f=-0.42) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.285 K(o=0.28,f=-0.28) USER MOD Single : A 36 THR OG1 : rot 56:sc= 0.364 USER MOD Single : A 37 CYS SG : rot -151:sc= -1.14 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.202 K(o=-0.2,f=-0.8) USER MOD Single : A 48 GLN : amide:sc= 0.0577 X(o=0.058,f=0) USER MOD Single : A 51 MET CE :methyl 180:sc= -0.202 (180deg=-0.202) USER MOD Single : A 54 GLN : amide:sc= -0.625 X(o=-0.63,f=-0.29) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.447 F(o=-1.5,f=-0.45) USER MOD Single : A 59 SER OG : rot 73:sc= 1.2 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.540 -38.257 -10.977 1.00 0.00 N ATOM 2 CA GLY A 1 -4.844 -37.323 -9.908 1.00 0.00 C ATOM 3 C GLY A 1 -3.598 -36.802 -9.221 1.00 0.00 C ATOM 4 O GLY A 1 -3.388 -37.049 -8.033 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.425 -38.584 -11.415 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.953 -37.785 -11.694 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.024 -39.072 -10.589 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.410 -36.484 -10.313 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.483 -37.813 -9.173 1.00 0.00 H new ATOM 8 N SER A 2 -2.770 -36.082 -9.969 1.00 0.00 N ATOM 9 CA SER A 2 -1.534 -35.529 -9.425 1.00 0.00 C ATOM 10 C SER A 2 -0.588 -36.642 -8.987 1.00 0.00 C ATOM 11 O SER A 2 0.030 -36.565 -7.925 1.00 0.00 O ATOM 12 CB SER A 2 -1.840 -34.608 -8.241 1.00 0.00 C ATOM 13 OG SER A 2 -0.655 -34.017 -7.737 1.00 0.00 O ATOM 0 H SER A 2 -2.931 -35.867 -10.953 1.00 0.00 H new ATOM 0 HA SER A 2 -1.047 -34.950 -10.210 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.535 -33.828 -8.552 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.331 -35.176 -7.451 1.00 0.00 H new ATOM 0 HG SER A 2 0.024 -34.710 -7.601 1.00 0.00 H new ATOM 19 N SER A 3 -0.479 -37.677 -9.813 1.00 0.00 N ATOM 20 CA SER A 3 0.390 -38.809 -9.511 1.00 0.00 C ATOM 21 C SER A 3 1.754 -38.332 -9.022 1.00 0.00 C ATOM 22 O SER A 3 2.542 -37.781 -9.788 1.00 0.00 O ATOM 23 CB SER A 3 0.559 -39.694 -10.748 1.00 0.00 C ATOM 24 OG SER A 3 -0.695 -40.148 -11.226 1.00 0.00 O ATOM 0 H SER A 3 -0.982 -37.756 -10.697 1.00 0.00 H new ATOM 0 HA SER A 3 -0.077 -39.392 -8.717 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.070 -39.135 -11.532 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.190 -40.549 -10.504 1.00 0.00 H new ATOM 0 HG SER A 3 -0.559 -40.710 -12.017 1.00 0.00 H new ATOM 30 N GLY A 4 2.023 -38.549 -7.738 1.00 0.00 N ATOM 31 CA GLY A 4 3.292 -38.135 -7.167 1.00 0.00 C ATOM 32 C GLY A 4 3.473 -36.630 -7.187 1.00 0.00 C ATOM 33 O GLY A 4 3.047 -35.958 -8.125 1.00 0.00 O ATOM 0 H GLY A 4 1.386 -39.003 -7.084 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.358 -38.492 -6.139 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.106 -38.603 -7.720 1.00 0.00 H new ATOM 37 N SER A 5 4.107 -36.099 -6.145 1.00 0.00 N ATOM 38 CA SER A 5 4.339 -34.663 -6.044 1.00 0.00 C ATOM 39 C SER A 5 5.486 -34.232 -6.953 1.00 0.00 C ATOM 40 O SER A 5 6.207 -35.067 -7.500 1.00 0.00 O ATOM 41 CB SER A 5 4.648 -34.276 -4.596 1.00 0.00 C ATOM 42 OG SER A 5 5.834 -34.904 -4.142 1.00 0.00 O ATOM 0 H SER A 5 4.468 -36.641 -5.360 1.00 0.00 H new ATOM 0 HA SER A 5 3.432 -34.150 -6.365 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.754 -33.194 -4.520 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.814 -34.560 -3.954 1.00 0.00 H new ATOM 0 HG SER A 5 6.010 -34.639 -3.215 1.00 0.00 H new ATOM 48 N SER A 6 5.647 -32.922 -7.112 1.00 0.00 N ATOM 49 CA SER A 6 6.703 -32.379 -7.957 1.00 0.00 C ATOM 50 C SER A 6 7.749 -31.648 -7.120 1.00 0.00 C ATOM 51 O SER A 6 7.566 -30.489 -6.751 1.00 0.00 O ATOM 52 CB SER A 6 6.113 -31.427 -8.999 1.00 0.00 C ATOM 53 OG SER A 6 5.307 -30.436 -8.386 1.00 0.00 O ATOM 0 H SER A 6 5.059 -32.217 -6.666 1.00 0.00 H new ATOM 0 HA SER A 6 7.188 -33.211 -8.467 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.918 -30.951 -9.558 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.518 -31.992 -9.716 1.00 0.00 H new ATOM 0 HG SER A 6 5.795 -30.036 -7.636 1.00 0.00 H new ATOM 59 N GLY A 7 8.846 -32.337 -6.822 1.00 0.00 N ATOM 60 CA GLY A 7 9.905 -31.739 -6.030 1.00 0.00 C ATOM 61 C GLY A 7 9.542 -31.633 -4.562 1.00 0.00 C ATOM 62 O GLY A 7 9.520 -32.635 -3.846 1.00 0.00 O ATOM 0 H GLY A 7 9.020 -33.298 -7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.813 -32.333 -6.135 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.128 -30.745 -6.419 1.00 0.00 H new ATOM 66 N VAL A 8 9.258 -30.415 -4.111 1.00 0.00 N ATOM 67 CA VAL A 8 8.894 -30.182 -2.718 1.00 0.00 C ATOM 68 C VAL A 8 8.473 -28.733 -2.496 1.00 0.00 C ATOM 69 O VAL A 8 8.981 -27.822 -3.148 1.00 0.00 O ATOM 70 CB VAL A 8 10.061 -30.516 -1.770 1.00 0.00 C ATOM 71 CG1 VAL A 8 11.247 -29.603 -2.040 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.615 -30.412 -0.320 1.00 0.00 C ATOM 0 H VAL A 8 9.273 -29.575 -4.689 1.00 0.00 H new ATOM 0 HA VAL A 8 8.054 -30.840 -2.495 1.00 0.00 H new ATOM 0 HB VAL A 8 10.375 -31.543 -1.956 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.062 -29.854 -1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 8 11.580 -29.734 -3.070 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.951 -28.566 -1.884 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.452 -30.651 0.336 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.273 -29.397 -0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.800 -31.113 -0.139 1.00 0.00 H new ATOM 82 N GLU A 9 7.540 -28.529 -1.570 1.00 0.00 N ATOM 83 CA GLU A 9 7.050 -27.191 -1.262 1.00 0.00 C ATOM 84 C GLU A 9 8.204 -26.258 -0.905 1.00 0.00 C ATOM 85 O GLU A 9 9.243 -26.682 -0.397 1.00 0.00 O ATOM 86 CB GLU A 9 6.046 -27.244 -0.109 1.00 0.00 C ATOM 87 CG GLU A 9 6.675 -27.590 1.230 1.00 0.00 C ATOM 88 CD GLU A 9 5.705 -28.281 2.168 1.00 0.00 C ATOM 89 OE1 GLU A 9 4.928 -27.575 2.845 1.00 0.00 O ATOM 90 OE2 GLU A 9 5.722 -29.529 2.226 1.00 0.00 O ATOM 0 H GLU A 9 7.109 -29.273 -1.021 1.00 0.00 H new ATOM 0 HA GLU A 9 6.552 -26.801 -2.149 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.547 -26.278 -0.028 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.277 -27.981 -0.341 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.538 -28.235 1.066 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.043 -26.678 1.701 1.00 0.00 H new ATOM 97 N PRO A 10 8.018 -24.958 -1.174 1.00 0.00 N ATOM 98 CA PRO A 10 9.031 -23.938 -0.888 1.00 0.00 C ATOM 99 C PRO A 10 9.212 -23.702 0.607 1.00 0.00 C ATOM 100 O PRO A 10 10.296 -23.335 1.061 1.00 0.00 O ATOM 101 CB PRO A 10 8.471 -22.683 -1.564 1.00 0.00 C ATOM 102 CG PRO A 10 6.998 -22.902 -1.607 1.00 0.00 C ATOM 103 CD PRO A 10 6.805 -24.383 -1.778 1.00 0.00 C ATOM 0 HA PRO A 10 10.017 -24.231 -1.250 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.721 -21.784 -1.000 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.882 -22.556 -2.566 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.524 -22.550 -0.691 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.545 -22.352 -2.432 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.902 -24.731 -1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.711 -24.657 -2.829 1.00 0.00 H new ATOM 111 N SER A 11 8.144 -23.917 1.368 1.00 0.00 N ATOM 112 CA SER A 11 8.184 -23.725 2.814 1.00 0.00 C ATOM 113 C SER A 11 8.299 -22.245 3.161 1.00 0.00 C ATOM 114 O SER A 11 9.208 -21.836 3.884 1.00 0.00 O ATOM 115 CB SER A 11 9.358 -24.497 3.419 1.00 0.00 C ATOM 116 OG SER A 11 9.251 -24.563 4.830 1.00 0.00 O ATOM 0 H SER A 11 7.240 -24.224 1.008 1.00 0.00 H new ATOM 0 HA SER A 11 7.253 -24.107 3.234 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.386 -25.505 3.006 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.296 -24.014 3.144 1.00 0.00 H new ATOM 0 HG SER A 11 9.250 -23.656 5.201 1.00 0.00 H new ATOM 122 N GLU A 12 7.372 -21.446 2.641 1.00 0.00 N ATOM 123 CA GLU A 12 7.371 -20.011 2.897 1.00 0.00 C ATOM 124 C GLU A 12 5.952 -19.452 2.857 1.00 0.00 C ATOM 125 O GLU A 12 5.112 -19.920 2.088 1.00 0.00 O ATOM 126 CB GLU A 12 8.244 -19.286 1.869 1.00 0.00 C ATOM 127 CG GLU A 12 7.599 -19.163 0.500 1.00 0.00 C ATOM 128 CD GLU A 12 8.172 -18.020 -0.315 1.00 0.00 C ATOM 129 OE1 GLU A 12 9.414 -17.914 -0.397 1.00 0.00 O ATOM 130 OE2 GLU A 12 7.378 -17.233 -0.871 1.00 0.00 O ATOM 0 H GLU A 12 6.613 -21.768 2.041 1.00 0.00 H new ATOM 0 HA GLU A 12 7.781 -19.846 3.893 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.477 -18.289 2.242 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.190 -19.818 1.769 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.734 -20.097 -0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.526 -19.016 0.620 1.00 0.00 H new ATOM 137 N GLU A 13 5.692 -18.450 3.690 1.00 0.00 N ATOM 138 CA GLU A 13 4.374 -17.829 3.751 1.00 0.00 C ATOM 139 C GLU A 13 4.464 -16.333 3.462 1.00 0.00 C ATOM 140 O GLU A 13 5.523 -15.725 3.604 1.00 0.00 O ATOM 141 CB GLU A 13 3.742 -18.058 5.125 1.00 0.00 C ATOM 142 CG GLU A 13 3.453 -19.518 5.427 1.00 0.00 C ATOM 143 CD GLU A 13 2.325 -20.077 4.583 1.00 0.00 C ATOM 144 OE1 GLU A 13 1.225 -19.485 4.598 1.00 0.00 O ATOM 145 OE2 GLU A 13 2.540 -21.105 3.908 1.00 0.00 O ATOM 0 H GLU A 13 6.376 -18.051 4.332 1.00 0.00 H new ATOM 0 HA GLU A 13 3.746 -18.291 2.989 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.408 -17.662 5.892 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.812 -17.492 5.187 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.355 -20.106 5.256 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.199 -19.623 6.482 1.00 0.00 H new ATOM 152 N ASN A 14 3.342 -15.747 3.057 1.00 0.00 N ATOM 153 CA ASN A 14 3.293 -14.323 2.747 1.00 0.00 C ATOM 154 C ASN A 14 1.929 -13.736 3.099 1.00 0.00 C ATOM 155 O ASN A 14 0.901 -14.396 2.947 1.00 0.00 O ATOM 156 CB ASN A 14 3.593 -14.091 1.265 1.00 0.00 C ATOM 157 CG ASN A 14 4.958 -14.618 0.862 1.00 0.00 C ATOM 158 OD1 ASN A 14 5.105 -15.788 0.511 1.00 0.00 O ATOM 159 ND2 ASN A 14 5.963 -13.753 0.912 1.00 0.00 N ATOM 0 H ASN A 14 2.455 -16.236 2.936 1.00 0.00 H new ATOM 0 HA ASN A 14 4.051 -13.820 3.347 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.826 -14.577 0.661 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.540 -13.024 1.049 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.904 -14.049 0.653 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.794 -12.792 1.209 1.00 0.00 H new ATOM 166 N SER A 15 1.929 -12.492 3.568 1.00 0.00 N ATOM 167 CA SER A 15 0.692 -11.818 3.944 1.00 0.00 C ATOM 168 C SER A 15 0.223 -10.884 2.832 1.00 0.00 C ATOM 169 O SER A 15 0.996 -10.077 2.314 1.00 0.00 O ATOM 170 CB SER A 15 0.891 -11.027 5.238 1.00 0.00 C ATOM 171 OG SER A 15 1.190 -11.890 6.322 1.00 0.00 O ATOM 0 H SER A 15 2.771 -11.931 3.696 1.00 0.00 H new ATOM 0 HA SER A 15 -0.073 -12.578 4.104 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.700 -10.308 5.108 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.010 -10.456 5.461 1.00 0.00 H new ATOM 0 HG SER A 15 1.314 -11.360 7.137 1.00 0.00 H new ATOM 177 N LYS A 16 -1.049 -11.000 2.468 1.00 0.00 N ATOM 178 CA LYS A 16 -1.626 -10.167 1.419 1.00 0.00 C ATOM 179 C LYS A 16 -2.837 -9.399 1.938 1.00 0.00 C ATOM 180 O LYS A 16 -3.857 -9.297 1.257 1.00 0.00 O ATOM 181 CB LYS A 16 -2.030 -11.028 0.220 1.00 0.00 C ATOM 182 CG LYS A 16 -3.201 -11.952 0.503 1.00 0.00 C ATOM 183 CD LYS A 16 -2.733 -13.309 1.003 1.00 0.00 C ATOM 184 CE LYS A 16 -3.899 -14.268 1.187 1.00 0.00 C ATOM 185 NZ LYS A 16 -3.438 -15.640 1.534 1.00 0.00 N ATOM 0 H LYS A 16 -1.702 -11.664 2.885 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.870 -9.448 1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.286 -10.376 -0.615 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.174 -11.625 -0.093 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.855 -11.495 1.246 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.791 -12.081 -0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.020 -13.733 0.295 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.208 -13.187 1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.555 -13.895 1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.488 -14.304 0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.262 -16.264 1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.832 -16.006 0.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.897 -15.610 2.422 1.00 0.00 H new ATOM 199 N ASP A 17 -2.716 -8.859 3.146 1.00 0.00 N ATOM 200 CA ASP A 17 -3.801 -8.097 3.754 1.00 0.00 C ATOM 201 C ASP A 17 -3.263 -6.861 4.467 1.00 0.00 C ATOM 202 O ASP A 17 -2.141 -6.862 4.973 1.00 0.00 O ATOM 203 CB ASP A 17 -4.577 -8.973 4.740 1.00 0.00 C ATOM 204 CG ASP A 17 -4.839 -10.363 4.197 1.00 0.00 C ATOM 205 OD1 ASP A 17 -3.860 -11.103 3.966 1.00 0.00 O ATOM 206 OD2 ASP A 17 -6.022 -10.711 4.003 1.00 0.00 O ATOM 0 H ASP A 17 -1.878 -8.935 3.723 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.474 -7.772 2.960 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.017 -9.050 5.672 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.527 -8.494 4.978 1.00 0.00 H new ATOM 211 N CYS A 18 -4.071 -5.806 4.504 1.00 0.00 N ATOM 212 CA CYS A 18 -3.676 -4.562 5.153 1.00 0.00 C ATOM 213 C CYS A 18 -3.518 -4.761 6.658 1.00 0.00 C ATOM 214 O CYS A 18 -3.985 -5.753 7.217 1.00 0.00 O ATOM 215 CB CYS A 18 -4.712 -3.469 4.879 1.00 0.00 C ATOM 216 SG CYS A 18 -4.145 -1.788 5.294 1.00 0.00 S ATOM 0 H CYS A 18 -5.004 -5.788 4.092 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.715 -4.255 4.741 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.986 -3.499 3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.615 -3.688 5.449 1.00 0.00 H new ATOM 221 N VAL A 19 -2.854 -3.809 7.308 1.00 0.00 N ATOM 222 CA VAL A 19 -2.634 -3.878 8.748 1.00 0.00 C ATOM 223 C VAL A 19 -3.254 -2.679 9.456 1.00 0.00 C ATOM 224 O VAL A 19 -3.811 -2.808 10.546 1.00 0.00 O ATOM 225 CB VAL A 19 -1.132 -3.938 9.083 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.509 -5.207 8.522 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.418 -2.704 8.550 1.00 0.00 C ATOM 0 H VAL A 19 -2.460 -2.982 6.860 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.114 -4.792 9.099 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.020 -3.956 10.167 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.552 -5.231 8.769 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.002 -6.077 8.956 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.630 -5.224 7.439 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.642 -2.763 8.796 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.538 -2.653 7.468 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.847 -1.811 9.005 1.00 0.00 H new ATOM 237 N VAL A 20 -3.153 -1.511 8.829 1.00 0.00 N ATOM 238 CA VAL A 20 -3.706 -0.288 9.399 1.00 0.00 C ATOM 239 C VAL A 20 -5.222 -0.379 9.532 1.00 0.00 C ATOM 240 O VAL A 20 -5.809 0.167 10.466 1.00 0.00 O ATOM 241 CB VAL A 20 -3.350 0.941 8.543 1.00 0.00 C ATOM 242 CG1 VAL A 20 -1.863 1.247 8.638 1.00 0.00 C ATOM 243 CG2 VAL A 20 -3.765 0.719 7.096 1.00 0.00 C ATOM 0 H VAL A 20 -2.694 -1.386 7.927 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.264 -0.173 10.389 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.898 1.801 8.928 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.631 2.119 8.026 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.599 1.451 9.676 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.292 0.390 8.280 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.506 1.597 6.504 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.245 -0.153 6.698 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.841 0.553 7.047 1.00 0.00 H new ATOM 253 N CYS A 21 -5.852 -1.075 8.590 1.00 0.00 N ATOM 254 CA CYS A 21 -7.300 -1.239 8.600 1.00 0.00 C ATOM 255 C CYS A 21 -7.680 -2.716 8.559 1.00 0.00 C ATOM 256 O CYS A 21 -8.745 -3.106 9.036 1.00 0.00 O ATOM 257 CB CYS A 21 -7.926 -0.507 7.412 1.00 0.00 C ATOM 258 SG CYS A 21 -7.679 -1.340 5.811 1.00 0.00 S ATOM 0 H CYS A 21 -5.381 -1.534 7.810 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.683 -0.809 9.525 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.996 -0.396 7.590 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.506 0.497 7.356 1.00 0.00 H new ATOM 263 N GLN A 22 -6.801 -3.532 7.986 1.00 0.00 N ATOM 264 CA GLN A 22 -7.045 -4.965 7.882 1.00 0.00 C ATOM 265 C GLN A 22 -8.485 -5.244 7.462 1.00 0.00 C ATOM 266 O GLN A 22 -9.118 -6.173 7.960 1.00 0.00 O ATOM 267 CB GLN A 22 -6.748 -5.653 9.216 1.00 0.00 C ATOM 268 CG GLN A 22 -7.738 -5.300 10.315 1.00 0.00 C ATOM 269 CD GLN A 22 -7.835 -6.374 11.380 1.00 0.00 C ATOM 270 OE1 GLN A 22 -7.968 -7.559 11.073 1.00 0.00 O ATOM 271 NE2 GLN A 22 -7.770 -5.964 12.641 1.00 0.00 N ATOM 0 H GLN A 22 -5.914 -3.225 7.587 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.379 -5.366 7.118 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.752 -6.733 9.068 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.744 -5.380 9.541 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.440 -4.360 10.779 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.722 -5.140 9.875 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.659 -4.972 12.850 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.831 -6.641 13.401 1.00 0.00 H new ATOM 280 N ASN A 23 -8.995 -4.432 6.541 1.00 0.00 N ATOM 281 CA ASN A 23 -10.360 -4.591 6.055 1.00 0.00 C ATOM 282 C ASN A 23 -10.385 -4.703 4.533 1.00 0.00 C ATOM 283 O ASN A 23 -11.165 -5.470 3.970 1.00 0.00 O ATOM 284 CB ASN A 23 -11.224 -3.412 6.504 1.00 0.00 C ATOM 285 CG ASN A 23 -12.697 -3.767 6.572 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.496 -3.308 5.755 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.063 -4.588 7.550 1.00 0.00 N ATOM 0 H ASN A 23 -8.483 -3.658 6.117 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.765 -5.511 6.477 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.889 -3.072 7.484 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.085 -2.580 5.814 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.041 -4.862 7.646 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.366 -4.944 8.204 1.00 0.00 H new ATOM 294 N GLY A 24 -9.525 -3.933 3.874 1.00 0.00 N ATOM 295 CA GLY A 24 -9.464 -3.961 2.423 1.00 0.00 C ATOM 296 C GLY A 24 -8.273 -4.744 1.908 1.00 0.00 C ATOM 297 O GLY A 24 -7.338 -5.031 2.656 1.00 0.00 O ATOM 0 H GLY A 24 -8.869 -3.290 4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.381 -4.402 2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.415 -2.940 2.045 1.00 0.00 H new ATOM 301 N THR A 25 -8.306 -5.091 0.625 1.00 0.00 N ATOM 302 CA THR A 25 -7.222 -5.847 0.011 1.00 0.00 C ATOM 303 C THR A 25 -6.092 -4.926 -0.433 1.00 0.00 C ATOM 304 O THR A 25 -6.304 -3.998 -1.213 1.00 0.00 O ATOM 305 CB THR A 25 -7.718 -6.655 -1.204 1.00 0.00 C ATOM 306 OG1 THR A 25 -6.683 -7.528 -1.668 1.00 0.00 O ATOM 307 CG2 THR A 25 -8.150 -5.728 -2.329 1.00 0.00 C ATOM 0 H THR A 25 -9.071 -4.860 -0.008 1.00 0.00 H new ATOM 0 HA THR A 25 -6.849 -6.536 0.769 1.00 0.00 H new ATOM 0 HB THR A 25 -8.578 -7.247 -0.892 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.007 -8.039 -2.439 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.496 -6.320 -3.176 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.959 -5.086 -1.981 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.305 -5.112 -2.638 1.00 0.00 H new ATOM 315 N VAL A 26 -4.889 -5.189 0.068 1.00 0.00 N ATOM 316 CA VAL A 26 -3.723 -4.384 -0.279 1.00 0.00 C ATOM 317 C VAL A 26 -3.259 -4.674 -1.703 1.00 0.00 C ATOM 318 O VAL A 26 -2.962 -5.816 -2.050 1.00 0.00 O ATOM 319 CB VAL A 26 -2.555 -4.641 0.691 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.830 -3.996 2.041 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.308 -6.134 0.845 1.00 0.00 C ATOM 0 H VAL A 26 -4.696 -5.953 0.715 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.026 -3.340 -0.204 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.655 -4.188 0.275 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.994 -4.188 2.713 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.952 -2.921 1.912 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.741 -4.416 2.466 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.479 -6.297 1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.205 -6.613 1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.062 -6.564 -0.126 1.00 0.00 H new ATOM 331 N ASN A 27 -3.201 -3.630 -2.523 1.00 0.00 N ATOM 332 CA ASN A 27 -2.773 -3.772 -3.911 1.00 0.00 C ATOM 333 C ASN A 27 -1.651 -2.791 -4.237 1.00 0.00 C ATOM 334 O ASN A 27 -1.542 -2.311 -5.365 1.00 0.00 O ATOM 335 CB ASN A 27 -3.955 -3.544 -4.856 1.00 0.00 C ATOM 336 CG ASN A 27 -3.715 -4.132 -6.234 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.643 -5.350 -6.397 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.588 -3.266 -7.232 1.00 0.00 N ATOM 0 H ASN A 27 -3.444 -2.677 -2.252 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.397 -4.786 -4.048 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.852 -3.989 -4.425 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.142 -2.474 -4.948 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.424 -3.602 -8.181 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.655 -2.265 -7.050 1.00 0.00 H new ATOM 345 N TRP A 28 -0.820 -2.500 -3.243 1.00 0.00 N ATOM 346 CA TRP A 28 0.295 -1.578 -3.424 1.00 0.00 C ATOM 347 C TRP A 28 1.494 -2.000 -2.581 1.00 0.00 C ATOM 348 O TRP A 28 1.340 -2.648 -1.547 1.00 0.00 O ATOM 349 CB TRP A 28 -0.129 -0.155 -3.054 1.00 0.00 C ATOM 350 CG TRP A 28 -1.086 0.454 -4.034 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.435 0.254 -4.094 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.765 1.360 -5.095 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.973 0.981 -5.128 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.970 1.669 -5.758 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.421 1.942 -5.549 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.018 2.532 -6.849 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.371 2.798 -6.633 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.842 3.087 -7.272 1.00 0.00 C ATOM 0 H TRP A 28 -0.897 -2.889 -2.303 1.00 0.00 H new ATOM 0 HA TRP A 28 0.587 -1.602 -4.474 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.590 -0.166 -2.066 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.758 0.474 -2.985 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.997 -0.382 -3.426 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.960 1.005 -5.385 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.360 1.727 -5.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.951 2.755 -7.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.282 3.252 -6.994 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.848 3.762 -8.115 1.00 0.00 H new ATOM 369 N VAL A 29 2.688 -1.627 -3.031 1.00 0.00 N ATOM 370 CA VAL A 29 3.913 -1.966 -2.317 1.00 0.00 C ATOM 371 C VAL A 29 4.679 -0.712 -1.913 1.00 0.00 C ATOM 372 O VAL A 29 4.663 0.294 -2.625 1.00 0.00 O ATOM 373 CB VAL A 29 4.830 -2.862 -3.170 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.117 -4.151 -3.548 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.296 -2.118 -4.413 1.00 0.00 C ATOM 0 H VAL A 29 2.833 -1.090 -3.886 1.00 0.00 H new ATOM 0 HA VAL A 29 3.616 -2.511 -1.421 1.00 0.00 H new ATOM 0 HB VAL A 29 5.708 -3.120 -2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.781 -4.771 -4.151 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.838 -4.691 -2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.220 -3.916 -4.121 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.943 -2.766 -5.004 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.431 -1.828 -5.009 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.848 -1.226 -4.117 1.00 0.00 H new ATOM 385 N LEU A 30 5.349 -0.777 -0.768 1.00 0.00 N ATOM 386 CA LEU A 30 6.123 0.354 -0.269 1.00 0.00 C ATOM 387 C LEU A 30 7.619 0.109 -0.443 1.00 0.00 C ATOM 388 O LEU A 30 8.332 -0.158 0.525 1.00 0.00 O ATOM 389 CB LEU A 30 5.805 0.603 1.207 1.00 0.00 C ATOM 390 CG LEU A 30 4.322 0.633 1.577 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.150 0.736 3.084 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.620 1.790 0.879 1.00 0.00 C ATOM 0 H LEU A 30 5.372 -1.601 -0.167 1.00 0.00 H new ATOM 0 HA LEU A 30 5.847 1.235 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.291 -0.173 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.251 1.554 1.499 1.00 0.00 H new ATOM 0 HG LEU A 30 3.866 -0.298 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.088 0.756 3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.616 -0.125 3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.622 1.651 3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.565 1.795 1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.079 2.731 1.183 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.712 1.673 -0.201 1.00 0.00 H new ATOM 404 N LEU A 31 8.088 0.206 -1.682 1.00 0.00 N ATOM 405 CA LEU A 31 9.500 -0.002 -1.984 1.00 0.00 C ATOM 406 C LEU A 31 10.369 1.017 -1.255 1.00 0.00 C ATOM 407 O LEU A 31 9.913 2.092 -0.865 1.00 0.00 O ATOM 408 CB LEU A 31 9.739 0.092 -3.492 1.00 0.00 C ATOM 409 CG LEU A 31 9.362 -1.143 -4.310 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.927 -0.743 -5.711 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.527 -2.120 -4.369 1.00 0.00 C ATOM 0 H LEU A 31 7.511 0.427 -2.494 1.00 0.00 H new ATOM 0 HA LEU A 31 9.776 -0.999 -1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.177 0.943 -3.876 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.795 0.306 -3.660 1.00 0.00 H new ATOM 0 HG LEU A 31 8.524 -1.638 -3.819 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.663 -1.635 -6.279 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.062 -0.083 -5.649 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.744 -0.224 -6.211 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.240 -2.993 -4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.385 -1.636 -4.835 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.791 -2.432 -3.359 1.00 0.00 H new ATOM 423 N PRO A 32 11.653 0.677 -1.069 1.00 0.00 N ATOM 424 CA PRO A 32 12.207 -0.600 -1.528 1.00 0.00 C ATOM 425 C PRO A 32 11.674 -1.785 -0.730 1.00 0.00 C ATOM 426 O PRO A 32 11.292 -2.809 -1.298 1.00 0.00 O ATOM 427 CB PRO A 32 13.712 -0.435 -1.300 1.00 0.00 C ATOM 428 CG PRO A 32 13.822 0.572 -0.210 1.00 0.00 C ATOM 429 CD PRO A 32 12.661 1.510 -0.393 1.00 0.00 C ATOM 0 HA PRO A 32 11.939 -0.812 -2.563 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.175 -1.380 -1.014 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.215 -0.095 -2.205 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.786 0.093 0.769 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.769 1.108 -0.268 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.295 1.888 0.562 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.935 2.376 -0.995 1.00 0.00 H new ATOM 437 N CYS A 33 11.650 -1.640 0.591 1.00 0.00 N ATOM 438 CA CYS A 33 11.163 -2.698 1.468 1.00 0.00 C ATOM 439 C CYS A 33 10.102 -3.540 0.767 1.00 0.00 C ATOM 440 O CYS A 33 10.071 -4.763 0.908 1.00 0.00 O ATOM 441 CB CYS A 33 10.589 -2.099 2.753 1.00 0.00 C ATOM 442 SG CYS A 33 8.790 -1.814 2.701 1.00 0.00 S ATOM 0 H CYS A 33 11.962 -0.800 1.078 1.00 0.00 H new ATOM 0 HA CYS A 33 12.004 -3.343 1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.817 -2.765 3.585 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.090 -1.153 2.956 1.00 0.00 H new ATOM 447 N ARG A 34 9.232 -2.877 0.011 1.00 0.00 N ATOM 448 CA ARG A 34 8.168 -3.564 -0.711 1.00 0.00 C ATOM 449 C ARG A 34 7.253 -4.313 0.253 1.00 0.00 C ATOM 450 O ARG A 34 7.041 -5.519 0.114 1.00 0.00 O ATOM 451 CB ARG A 34 8.762 -4.540 -1.730 1.00 0.00 C ATOM 452 CG ARG A 34 7.959 -4.639 -3.016 1.00 0.00 C ATOM 453 CD ARG A 34 8.314 -5.894 -3.799 1.00 0.00 C ATOM 454 NE ARG A 34 9.686 -5.858 -4.297 1.00 0.00 N ATOM 455 CZ ARG A 34 10.719 -6.373 -3.641 1.00 0.00 C ATOM 456 NH1 ARG A 34 10.537 -6.959 -2.465 1.00 0.00 N ATOM 457 NH2 ARG A 34 11.939 -6.301 -4.159 1.00 0.00 N ATOM 0 H ARG A 34 9.243 -1.865 -0.117 1.00 0.00 H new ATOM 0 HA ARG A 34 7.577 -2.814 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.779 -4.228 -1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.830 -5.529 -1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.894 -4.644 -2.782 1.00 0.00 H new ATOM 0 HG3 ARG A 34 8.146 -3.759 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.182 -6.768 -3.162 1.00 0.00 H new ATOM 0 HD3 ARG A 34 7.627 -6.005 -4.638 1.00 0.00 H new ATOM 0 HE ARG A 34 9.860 -5.413 -5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.601 -7.015 -2.062 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.333 -7.354 -1.963 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.084 -5.850 -5.062 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.732 -6.697 -3.654 1.00 0.00 H new ATOM 471 N HIS A 35 6.713 -3.591 1.229 1.00 0.00 N ATOM 472 CA HIS A 35 5.820 -4.187 2.217 1.00 0.00 C ATOM 473 C HIS A 35 4.367 -3.826 1.923 1.00 0.00 C ATOM 474 O HIS A 35 3.952 -2.680 2.102 1.00 0.00 O ATOM 475 CB HIS A 35 6.199 -3.724 3.624 1.00 0.00 C ATOM 476 CG HIS A 35 7.481 -4.315 4.124 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.138 -3.849 5.243 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.226 -5.341 3.652 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.233 -4.562 5.437 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.309 -5.474 4.486 1.00 0.00 N ATOM 0 H HIS A 35 6.878 -2.593 1.357 1.00 0.00 H new ATOM 0 HA HIS A 35 5.926 -5.270 2.159 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.283 -2.637 3.630 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.395 -3.985 4.312 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.009 -5.943 2.782 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.945 -4.422 6.237 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.052 -6.166 4.387 1.00 0.00 H new ATOM 488 N THR A 36 3.597 -4.810 1.471 1.00 0.00 N ATOM 489 CA THR A 36 2.192 -4.596 1.150 1.00 0.00 C ATOM 490 C THR A 36 1.337 -4.573 2.413 1.00 0.00 C ATOM 491 O THR A 36 0.714 -5.572 2.771 1.00 0.00 O ATOM 492 CB THR A 36 1.659 -5.688 0.204 1.00 0.00 C ATOM 493 OG1 THR A 36 1.959 -6.985 0.733 1.00 0.00 O ATOM 494 CG2 THR A 36 2.267 -5.547 -1.183 1.00 0.00 C ATOM 0 H THR A 36 3.923 -5.764 1.319 1.00 0.00 H new ATOM 0 HA THR A 36 2.126 -3.629 0.651 1.00 0.00 H new ATOM 0 HB THR A 36 0.578 -5.571 0.123 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.598 -7.060 1.641 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.875 -6.329 -1.833 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.011 -4.571 -1.595 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.351 -5.640 -1.116 1.00 0.00 H new ATOM 502 N CYS A 37 1.312 -3.425 3.083 1.00 0.00 N ATOM 503 CA CYS A 37 0.534 -3.272 4.306 1.00 0.00 C ATOM 504 C CYS A 37 -0.337 -2.021 4.243 1.00 0.00 C ATOM 505 O CYS A 37 -0.645 -1.414 5.269 1.00 0.00 O ATOM 506 CB CYS A 37 1.461 -3.202 5.521 1.00 0.00 C ATOM 507 SG CYS A 37 2.718 -1.907 5.415 1.00 0.00 S ATOM 0 H CYS A 37 1.821 -2.588 2.799 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.116 -4.141 4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.859 -3.037 6.415 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.956 -4.165 5.643 1.00 0.00 H new ATOM 0 HG CYS A 37 3.773 -2.270 6.082 1.00 0.00 H new ATOM 513 N LEU A 38 -0.728 -1.640 3.033 1.00 0.00 N ATOM 514 CA LEU A 38 -1.562 -0.460 2.834 1.00 0.00 C ATOM 515 C LEU A 38 -2.450 -0.620 1.604 1.00 0.00 C ATOM 516 O LEU A 38 -1.968 -0.927 0.514 1.00 0.00 O ATOM 517 CB LEU A 38 -0.690 0.787 2.689 1.00 0.00 C ATOM 518 CG LEU A 38 0.089 1.212 3.935 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.102 2.292 3.589 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.863 1.698 5.019 1.00 0.00 C ATOM 0 H LEU A 38 -0.481 -2.131 2.174 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.203 -0.348 3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.022 0.616 1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.327 1.617 2.383 1.00 0.00 H new ATOM 0 HG LEU A 38 0.629 0.345 4.316 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.646 2.582 4.488 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.803 1.909 2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.583 3.161 3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.292 1.996 5.898 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.431 2.551 4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.549 0.895 5.288 1.00 0.00 H new ATOM 532 N CYS A 39 -3.749 -0.408 1.787 1.00 0.00 N ATOM 533 CA CYS A 39 -4.705 -0.527 0.692 1.00 0.00 C ATOM 534 C CYS A 39 -4.545 0.625 -0.297 1.00 0.00 C ATOM 535 O CYS A 39 -3.832 1.592 -0.030 1.00 0.00 O ATOM 536 CB CYS A 39 -6.135 -0.550 1.237 1.00 0.00 C ATOM 537 SG CYS A 39 -6.422 -1.815 2.516 1.00 0.00 S ATOM 0 H CYS A 39 -4.164 -0.153 2.683 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.507 -1.463 0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.371 0.430 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.825 -0.721 0.411 1.00 0.00 H new ATOM 542 N ASP A 40 -5.213 0.511 -1.440 1.00 0.00 N ATOM 543 CA ASP A 40 -5.147 1.543 -2.468 1.00 0.00 C ATOM 544 C ASP A 40 -5.225 2.935 -1.849 1.00 0.00 C ATOM 545 O ASP A 40 -4.748 3.911 -2.428 1.00 0.00 O ATOM 546 CB ASP A 40 -6.279 1.357 -3.480 1.00 0.00 C ATOM 547 CG ASP A 40 -7.633 1.725 -2.908 1.00 0.00 C ATOM 548 OD1 ASP A 40 -8.089 1.036 -1.971 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.237 2.703 -3.396 1.00 0.00 O ATOM 0 H ASP A 40 -5.805 -0.285 -1.678 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.190 1.448 -2.982 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.081 1.970 -4.359 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.298 0.319 -3.813 1.00 0.00 H new ATOM 554 N GLY A 41 -5.830 3.019 -0.668 1.00 0.00 N ATOM 555 CA GLY A 41 -5.961 4.296 0.009 1.00 0.00 C ATOM 556 C GLY A 41 -4.937 4.474 1.112 1.00 0.00 C ATOM 557 O GLY A 41 -4.187 5.450 1.122 1.00 0.00 O ATOM 0 H GLY A 41 -6.232 2.226 -0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.852 5.102 -0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.963 4.380 0.430 1.00 0.00 H new ATOM 561 N CYS A 42 -4.906 3.528 2.046 1.00 0.00 N ATOM 562 CA CYS A 42 -3.969 3.586 3.162 1.00 0.00 C ATOM 563 C CYS A 42 -2.558 3.896 2.671 1.00 0.00 C ATOM 564 O CYS A 42 -1.719 4.385 3.427 1.00 0.00 O ATOM 565 CB CYS A 42 -3.975 2.262 3.928 1.00 0.00 C ATOM 566 SG CYS A 42 -5.640 1.631 4.310 1.00 0.00 S ATOM 0 H CYS A 42 -5.519 2.713 2.052 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.286 4.386 3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.440 1.514 3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.425 2.391 4.860 1.00 0.00 H new ATOM 571 N VAL A 43 -2.303 3.607 1.398 1.00 0.00 N ATOM 572 CA VAL A 43 -0.995 3.856 0.805 1.00 0.00 C ATOM 573 C VAL A 43 -0.564 5.304 1.010 1.00 0.00 C ATOM 574 O VAL A 43 0.615 5.590 1.217 1.00 0.00 O ATOM 575 CB VAL A 43 -0.992 3.539 -0.702 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.938 4.470 -1.445 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.417 3.638 -1.265 1.00 0.00 C ATOM 0 H VAL A 43 -2.985 3.200 0.758 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.289 3.196 1.309 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.343 2.516 -0.841 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.923 4.231 -2.508 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.950 4.344 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.620 5.503 -1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.400 3.411 -2.331 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.798 4.648 -1.115 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.064 2.926 -0.753 1.00 0.00 H new ATOM 587 N LYS A 44 -1.529 6.216 0.951 1.00 0.00 N ATOM 588 CA LYS A 44 -1.253 7.635 1.131 1.00 0.00 C ATOM 589 C LYS A 44 -1.430 8.043 2.590 1.00 0.00 C ATOM 590 O LYS A 44 -0.934 9.086 3.018 1.00 0.00 O ATOM 591 CB LYS A 44 -2.174 8.472 0.242 1.00 0.00 C ATOM 592 CG LYS A 44 -3.538 8.735 0.855 1.00 0.00 C ATOM 593 CD LYS A 44 -4.478 9.397 -0.138 1.00 0.00 C ATOM 594 CE LYS A 44 -5.863 9.605 0.457 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.757 8.443 0.201 1.00 0.00 N ATOM 0 H LYS A 44 -2.510 5.996 0.780 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.217 7.817 0.844 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.691 9.426 0.029 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.306 7.962 -0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.972 7.795 1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.427 9.372 1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.065 10.358 -0.446 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.555 8.781 -1.034 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.776 9.766 1.531 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.308 10.506 0.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.691 8.624 0.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.861 8.304 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.345 7.588 0.626 1.00 0.00 H new ATOM 609 N TYR A 45 -2.138 7.214 3.349 1.00 0.00 N ATOM 610 CA TYR A 45 -2.381 7.490 4.760 1.00 0.00 C ATOM 611 C TYR A 45 -1.066 7.643 5.520 1.00 0.00 C ATOM 612 O TYR A 45 -0.935 8.504 6.389 1.00 0.00 O ATOM 613 CB TYR A 45 -3.215 6.370 5.384 1.00 0.00 C ATOM 614 CG TYR A 45 -4.700 6.514 5.141 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.196 6.726 3.860 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.607 6.439 6.191 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.553 6.859 3.633 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.965 6.569 5.973 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.433 6.779 4.692 1.00 0.00 C ATOM 620 OH TYR A 45 -8.785 6.912 4.471 1.00 0.00 O ATOM 0 H TYR A 45 -2.553 6.346 3.011 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.932 8.428 4.831 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.881 5.413 4.983 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.032 6.347 6.458 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.510 6.788 3.028 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.244 6.276 7.195 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.922 7.025 2.632 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.656 6.507 6.800 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.265 6.830 5.321 1.00 0.00 H new ATOM 630 N PHE A 46 -0.095 6.799 5.184 1.00 0.00 N ATOM 631 CA PHE A 46 1.211 6.840 5.834 1.00 0.00 C ATOM 632 C PHE A 46 2.332 6.835 4.801 1.00 0.00 C ATOM 633 O PHE A 46 2.765 5.776 4.345 1.00 0.00 O ATOM 634 CB PHE A 46 1.368 5.648 6.781 1.00 0.00 C ATOM 635 CG PHE A 46 0.069 5.163 7.356 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.901 4.605 6.539 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.183 5.264 8.715 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.098 4.158 7.066 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.379 4.818 9.248 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.336 4.263 8.422 1.00 0.00 C ATOM 0 H PHE A 46 -0.187 6.080 4.467 1.00 0.00 H new ATOM 0 HA PHE A 46 1.276 7.764 6.409 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.847 4.829 6.244 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.035 5.928 7.597 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.720 4.518 5.478 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.563 5.696 9.366 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.847 3.727 6.418 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.564 4.904 10.309 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.270 3.911 8.836 1.00 0.00 H new ATOM 650 N GLN A 47 2.798 8.025 4.435 1.00 0.00 N ATOM 651 CA GLN A 47 3.868 8.158 3.455 1.00 0.00 C ATOM 652 C GLN A 47 4.984 7.156 3.727 1.00 0.00 C ATOM 653 O GLN A 47 5.762 6.820 2.834 1.00 0.00 O ATOM 654 CB GLN A 47 4.430 9.581 3.470 1.00 0.00 C ATOM 655 CG GLN A 47 5.588 9.789 2.508 1.00 0.00 C ATOM 656 CD GLN A 47 5.254 9.363 1.092 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.109 9.479 0.651 1.00 0.00 O ATOM 658 NE2 GLN A 47 6.252 8.868 0.370 1.00 0.00 N ATOM 0 H GLN A 47 2.451 8.911 4.803 1.00 0.00 H new ATOM 0 HA GLN A 47 3.450 7.950 2.470 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.632 10.280 3.221 1.00 0.00 H new ATOM 0 HB3 GLN A 47 4.761 9.821 4.480 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.872 10.841 2.509 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.452 9.225 2.859 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.185 8.790 0.775 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.086 8.566 -0.590 1.00 0.00 H new ATOM 667 N GLN A 48 5.057 6.681 4.967 1.00 0.00 N ATOM 668 CA GLN A 48 6.079 5.718 5.357 1.00 0.00 C ATOM 669 C GLN A 48 5.461 4.352 5.640 1.00 0.00 C ATOM 670 O GLN A 48 4.240 4.209 5.681 1.00 0.00 O ATOM 671 CB GLN A 48 6.833 6.214 6.593 1.00 0.00 C ATOM 672 CG GLN A 48 8.010 7.119 6.264 1.00 0.00 C ATOM 673 CD GLN A 48 8.689 7.666 7.503 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.491 8.824 7.874 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.497 6.835 8.151 1.00 0.00 N ATOM 0 H GLN A 48 4.420 6.948 5.718 1.00 0.00 H new ATOM 0 HA GLN A 48 6.780 5.616 4.528 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.140 6.753 7.239 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.193 5.354 7.158 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.737 6.563 5.672 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.664 7.949 5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.632 5.884 7.808 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.983 7.148 8.992 1.00 0.00 H new ATOM 684 N CYS A 49 6.313 3.351 5.834 1.00 0.00 N ATOM 685 CA CYS A 49 5.853 1.997 6.110 1.00 0.00 C ATOM 686 C CYS A 49 5.560 1.815 7.597 1.00 0.00 C ATOM 687 O CYS A 49 6.427 1.996 8.453 1.00 0.00 O ATOM 688 CB CYS A 49 6.898 0.976 5.658 1.00 0.00 C ATOM 689 SG CYS A 49 6.279 -0.735 5.572 1.00 0.00 S ATOM 0 H CYS A 49 7.327 3.453 5.805 1.00 0.00 H new ATOM 0 HA CYS A 49 4.931 1.834 5.552 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.272 1.265 4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.744 1.011 6.344 1.00 0.00 H new ATOM 694 N PRO A 50 4.309 1.449 7.914 1.00 0.00 N ATOM 695 CA PRO A 50 3.873 1.235 9.297 1.00 0.00 C ATOM 696 C PRO A 50 4.498 -0.010 9.915 1.00 0.00 C ATOM 697 O PRO A 50 4.124 -0.425 11.013 1.00 0.00 O ATOM 698 CB PRO A 50 2.356 1.065 9.169 1.00 0.00 C ATOM 699 CG PRO A 50 2.147 0.575 7.777 1.00 0.00 C ATOM 700 CD PRO A 50 3.223 1.217 6.946 1.00 0.00 C ATOM 0 HA PRO A 50 4.170 2.056 9.950 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.974 0.353 9.901 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.836 2.008 9.339 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.215 -0.512 7.732 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.157 0.848 7.412 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.543 0.567 6.131 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.881 2.149 6.495 1.00 0.00 H new ATOM 708 N MET A 51 5.451 -0.604 9.205 1.00 0.00 N ATOM 709 CA MET A 51 6.129 -1.802 9.685 1.00 0.00 C ATOM 710 C MET A 51 7.617 -1.536 9.900 1.00 0.00 C ATOM 711 O MET A 51 8.132 -1.688 11.007 1.00 0.00 O ATOM 712 CB MET A 51 5.942 -2.953 8.695 1.00 0.00 C ATOM 713 CG MET A 51 4.662 -3.742 8.916 1.00 0.00 C ATOM 714 SD MET A 51 4.010 -4.449 7.391 1.00 0.00 S ATOM 715 CE MET A 51 5.380 -5.487 6.886 1.00 0.00 C ATOM 0 H MET A 51 5.771 -0.275 8.294 1.00 0.00 H new ATOM 0 HA MET A 51 5.686 -2.081 10.641 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.942 -2.553 7.681 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.794 -3.629 8.771 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.852 -4.543 9.631 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.910 -3.090 9.360 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.129 -5.993 5.954 1.00 0.00 H new ATOM 0 HE2 MET A 51 6.267 -4.871 6.737 1.00 0.00 H new ATOM 0 HE3 MET A 51 5.579 -6.229 7.660 1.00 0.00 H new ATOM 725 N CYS A 52 8.301 -1.138 8.832 1.00 0.00 N ATOM 726 CA CYS A 52 9.728 -0.852 8.902 1.00 0.00 C ATOM 727 C CYS A 52 9.977 0.648 9.040 1.00 0.00 C ATOM 728 O CYS A 52 11.052 1.074 9.462 1.00 0.00 O ATOM 729 CB CYS A 52 10.439 -1.384 7.656 1.00 0.00 C ATOM 730 SG CYS A 52 9.847 -0.657 6.094 1.00 0.00 S ATOM 0 H CYS A 52 7.889 -1.006 7.908 1.00 0.00 H new ATOM 0 HA CYS A 52 10.129 -1.353 9.783 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.508 -1.193 7.751 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.312 -2.466 7.612 1.00 0.00 H new ATOM 735 N ARG A 53 8.974 1.444 8.680 1.00 0.00 N ATOM 736 CA ARG A 53 9.084 2.895 8.762 1.00 0.00 C ATOM 737 C ARG A 53 10.139 3.417 7.790 1.00 0.00 C ATOM 738 O ARG A 53 10.947 4.276 8.140 1.00 0.00 O ATOM 739 CB ARG A 53 9.433 3.322 10.189 1.00 0.00 C ATOM 740 CG ARG A 53 8.470 2.790 11.237 1.00 0.00 C ATOM 741 CD ARG A 53 7.158 3.559 11.227 1.00 0.00 C ATOM 742 NE ARG A 53 6.535 3.594 12.548 1.00 0.00 N ATOM 743 CZ ARG A 53 5.629 4.497 12.908 1.00 0.00 C ATOM 744 NH1 ARG A 53 5.242 5.432 12.052 1.00 0.00 N ATOM 745 NH2 ARG A 53 5.107 4.464 14.129 1.00 0.00 N ATOM 0 H ARG A 53 8.077 1.108 8.329 1.00 0.00 H new ATOM 0 HA ARG A 53 8.120 3.323 8.488 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.440 2.979 10.426 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.447 4.411 10.240 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.276 1.734 11.052 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.928 2.862 12.224 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.337 4.578 10.883 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.473 3.098 10.515 1.00 0.00 H new ATOM 0 HE ARG A 53 6.810 2.888 13.230 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.640 5.460 11.113 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.546 6.123 12.332 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.402 3.746 14.790 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.412 5.157 14.405 1.00 0.00 H new ATOM 759 N GLN A 54 10.124 2.890 6.570 1.00 0.00 N ATOM 760 CA GLN A 54 11.080 3.302 5.549 1.00 0.00 C ATOM 761 C GLN A 54 10.452 4.308 4.590 1.00 0.00 C ATOM 762 O GLN A 54 9.357 4.088 4.072 1.00 0.00 O ATOM 763 CB GLN A 54 11.584 2.085 4.772 1.00 0.00 C ATOM 764 CG GLN A 54 12.957 2.287 4.151 1.00 0.00 C ATOM 765 CD GLN A 54 14.031 2.560 5.185 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.612 1.635 5.754 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.302 3.835 5.435 1.00 0.00 N ATOM 0 H GLN A 54 9.461 2.178 6.265 1.00 0.00 H new ATOM 0 HA GLN A 54 11.923 3.780 6.048 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.620 1.226 5.442 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.870 1.846 3.984 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.227 1.400 3.578 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.915 3.119 3.448 1.00 0.00 H new ATOM 0 HE21 GLN A 54 13.797 4.570 4.941 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.016 4.080 6.121 1.00 0.00 H new ATOM 776 N PHE A 55 11.152 5.413 4.358 1.00 0.00 N ATOM 777 CA PHE A 55 10.663 6.455 3.462 1.00 0.00 C ATOM 778 C PHE A 55 10.269 5.867 2.110 1.00 0.00 C ATOM 779 O PHE A 55 11.126 5.520 1.298 1.00 0.00 O ATOM 780 CB PHE A 55 11.730 7.535 3.270 1.00 0.00 C ATOM 781 CG PHE A 55 11.562 8.324 2.003 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.547 9.259 1.883 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.420 8.131 0.933 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.391 9.986 0.718 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.270 8.855 -0.234 1.00 0.00 C ATOM 786 CZ PHE A 55 11.253 9.785 -0.342 1.00 0.00 C ATOM 0 H PHE A 55 12.060 5.611 4.778 1.00 0.00 H new ATOM 0 HA PHE A 55 9.779 6.904 3.915 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.702 8.217 4.120 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.714 7.066 3.269 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.870 9.422 2.709 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.216 7.406 1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.595 10.711 0.637 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.946 8.695 -1.061 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.133 10.353 -1.253 1.00 0.00 H new ATOM 796 N VAL A 56 8.965 5.758 1.876 1.00 0.00 N ATOM 797 CA VAL A 56 8.456 5.214 0.623 1.00 0.00 C ATOM 798 C VAL A 56 8.847 6.094 -0.558 1.00 0.00 C ATOM 799 O VAL A 56 8.239 7.138 -0.795 1.00 0.00 O ATOM 800 CB VAL A 56 6.923 5.069 0.656 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.402 4.587 -0.690 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.501 4.122 1.769 1.00 0.00 C ATOM 0 H VAL A 56 8.242 6.039 2.538 1.00 0.00 H new ATOM 0 HA VAL A 56 8.904 4.228 0.501 1.00 0.00 H new ATOM 0 HB VAL A 56 6.488 6.048 0.858 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.317 4.491 -0.647 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.672 5.306 -1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.843 3.618 -0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.415 4.032 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.945 3.141 1.600 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.840 4.514 2.728 1.00 0.00 H new ATOM 812 N GLN A 57 9.866 5.666 -1.296 1.00 0.00 N ATOM 813 CA GLN A 57 10.338 6.416 -2.453 1.00 0.00 C ATOM 814 C GLN A 57 9.531 6.062 -3.699 1.00 0.00 C ATOM 815 O GLN A 57 9.183 6.935 -4.492 1.00 0.00 O ATOM 816 CB GLN A 57 11.823 6.138 -2.697 1.00 0.00 C ATOM 817 CG GLN A 57 12.091 4.786 -3.342 1.00 0.00 C ATOM 818 CD GLN A 57 13.567 4.445 -3.389 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.141 4.137 -2.232 1.00 0.00 O flip ATOM 820 NE2 GLN A 57 14.185 4.458 -4.453 1.00 0.00 N flip ATOM 0 H GLN A 57 10.380 4.804 -1.113 1.00 0.00 H new ATOM 0 HA GLN A 57 10.203 7.477 -2.245 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.231 6.923 -3.334 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.355 6.190 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.560 4.012 -2.788 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.689 4.785 -4.355 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.704 4.701 -5.319 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.178 4.226 -4.469 1.00 0.00 H new ATOM 829 N GLU A 58 9.239 4.776 -3.863 1.00 0.00 N ATOM 830 CA GLU A 58 8.474 4.307 -5.012 1.00 0.00 C ATOM 831 C GLU A 58 7.418 3.292 -4.586 1.00 0.00 C ATOM 832 O GLU A 58 7.639 2.497 -3.673 1.00 0.00 O ATOM 833 CB GLU A 58 9.406 3.682 -6.052 1.00 0.00 C ATOM 834 CG GLU A 58 10.285 2.575 -5.495 1.00 0.00 C ATOM 835 CD GLU A 58 11.638 2.506 -6.175 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.434 3.455 -6.010 1.00 0.00 O ATOM 837 OE2 GLU A 58 11.901 1.505 -6.874 1.00 0.00 O ATOM 0 H GLU A 58 9.521 4.040 -3.215 1.00 0.00 H new ATOM 0 HA GLU A 58 7.970 5.166 -5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.807 3.282 -6.870 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.041 4.461 -6.473 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.428 2.733 -4.426 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.775 1.619 -5.611 1.00 0.00 H new ATOM 844 N SER A 59 6.268 3.329 -5.251 1.00 0.00 N ATOM 845 CA SER A 59 5.175 2.416 -4.940 1.00 0.00 C ATOM 846 C SER A 59 4.385 2.063 -6.196 1.00 0.00 C ATOM 847 O SER A 59 3.886 2.942 -6.898 1.00 0.00 O ATOM 848 CB SER A 59 4.243 3.039 -3.898 1.00 0.00 C ATOM 849 OG SER A 59 3.129 2.203 -3.645 1.00 0.00 O ATOM 0 H SER A 59 6.069 3.982 -6.009 1.00 0.00 H new ATOM 0 HA SER A 59 5.605 1.501 -4.534 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.791 3.210 -2.971 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.899 4.012 -4.249 1.00 0.00 H new ATOM 0 HG SER A 59 3.416 1.423 -3.125 1.00 0.00 H new ATOM 855 N PHE A 60 4.279 0.768 -6.476 1.00 0.00 N ATOM 856 CA PHE A 60 3.552 0.296 -7.649 1.00 0.00 C ATOM 857 C PHE A 60 2.494 -0.731 -7.258 1.00 0.00 C ATOM 858 O PHE A 60 2.667 -1.480 -6.296 1.00 0.00 O ATOM 859 CB PHE A 60 4.521 -0.315 -8.664 1.00 0.00 C ATOM 860 CG PHE A 60 5.025 -1.674 -8.268 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.172 -2.765 -8.251 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.352 -1.859 -7.914 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.633 -4.016 -7.887 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.819 -3.108 -7.549 1.00 0.00 C ATOM 865 CZ PHE A 60 5.958 -4.188 -7.537 1.00 0.00 C ATOM 0 H PHE A 60 4.687 0.027 -5.907 1.00 0.00 H new ATOM 0 HA PHE A 60 3.052 1.151 -8.103 1.00 0.00 H new ATOM 0 HB2 PHE A 60 4.023 -0.388 -9.631 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.371 0.356 -8.793 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.135 -2.637 -8.525 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.029 -1.018 -7.923 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.958 -4.859 -7.876 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.855 -3.239 -7.274 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.320 -5.165 -7.254 1.00 0.00 H new ATOM 875 N ALA A 61 1.398 -0.758 -8.009 1.00 0.00 N ATOM 876 CA ALA A 61 0.312 -1.693 -7.742 1.00 0.00 C ATOM 877 C ALA A 61 0.640 -3.083 -8.277 1.00 0.00 C ATOM 878 O ALA A 61 0.843 -3.264 -9.479 1.00 0.00 O ATOM 879 CB ALA A 61 -0.985 -1.183 -8.351 1.00 0.00 C ATOM 0 H ALA A 61 1.239 -0.143 -8.807 1.00 0.00 H new ATOM 0 HA ALA A 61 0.188 -1.769 -6.662 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.787 -1.891 -8.144 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.235 -0.215 -7.917 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.864 -1.077 -9.429 1.00 0.00 H new ATOM 885 N LEU A 62 0.690 -4.061 -7.379 1.00 0.00 N ATOM 886 CA LEU A 62 0.995 -5.435 -7.762 1.00 0.00 C ATOM 887 C LEU A 62 0.343 -5.787 -9.095 1.00 0.00 C ATOM 888 O LEU A 62 1.026 -6.127 -10.061 1.00 0.00 O ATOM 889 CB LEU A 62 0.519 -6.405 -6.677 1.00 0.00 C ATOM 890 CG LEU A 62 1.163 -6.239 -5.301 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.357 -6.977 -4.243 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.601 -6.738 -5.321 1.00 0.00 C ATOM 0 H LEU A 62 0.523 -3.928 -6.382 1.00 0.00 H new ATOM 0 HA LEU A 62 2.076 -5.524 -7.873 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.560 -6.295 -6.567 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.702 -7.423 -7.022 1.00 0.00 H new ATOM 0 HG LEU A 62 1.171 -5.178 -5.050 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.830 -6.848 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.656 -6.575 -4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.318 -8.038 -4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.044 -6.612 -4.333 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.616 -7.793 -5.594 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.174 -6.167 -6.051 1.00 0.00 H new ATOM 904 N SER A 63 -0.982 -5.700 -9.142 1.00 0.00 N ATOM 905 CA SER A 63 -1.728 -6.009 -10.357 1.00 0.00 C ATOM 906 C SER A 63 -2.696 -4.883 -10.702 1.00 0.00 C ATOM 907 O SER A 63 -3.060 -4.076 -9.846 1.00 0.00 O ATOM 908 CB SER A 63 -2.494 -7.322 -10.189 1.00 0.00 C ATOM 909 OG SER A 63 -2.800 -7.898 -11.447 1.00 0.00 O ATOM 0 H SER A 63 -1.562 -5.418 -8.352 1.00 0.00 H new ATOM 0 HA SER A 63 -1.015 -6.114 -11.175 1.00 0.00 H new ATOM 0 HB2 SER A 63 -1.900 -8.021 -9.600 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.415 -7.141 -9.635 1.00 0.00 H new ATOM 0 HG SER A 63 -3.288 -8.737 -11.313 1.00 0.00 H new ATOM 915 N GLY A 64 -3.112 -4.834 -11.964 1.00 0.00 N ATOM 916 CA GLY A 64 -4.036 -3.803 -12.401 1.00 0.00 C ATOM 917 C GLY A 64 -4.720 -4.155 -13.708 1.00 0.00 C ATOM 918 O GLY A 64 -4.191 -4.906 -14.528 1.00 0.00 O ATOM 0 H GLY A 64 -2.826 -5.489 -12.691 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -4.791 -3.645 -11.630 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.498 -2.862 -12.518 1.00 0.00 H new ATOM 922 N PRO A 65 -5.925 -3.604 -13.916 1.00 0.00 N ATOM 923 CA PRO A 65 -6.708 -3.850 -15.130 1.00 0.00 C ATOM 924 C PRO A 65 -6.090 -3.198 -16.361 1.00 0.00 C ATOM 925 O PRO A 65 -5.929 -1.979 -16.415 1.00 0.00 O ATOM 926 CB PRO A 65 -8.065 -3.214 -14.812 1.00 0.00 C ATOM 927 CG PRO A 65 -7.763 -2.167 -13.796 1.00 0.00 C ATOM 928 CD PRO A 65 -6.616 -2.698 -12.982 1.00 0.00 C ATOM 0 HA PRO A 65 -6.765 -4.912 -15.370 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -8.518 -2.781 -15.704 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -8.767 -3.952 -14.424 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -7.498 -1.224 -14.274 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -8.631 -1.972 -13.166 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -5.961 -1.897 -12.641 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -6.964 -3.225 -12.094 1.00 0.00 H new ATOM 936 N SER A 66 -5.745 -4.017 -17.350 1.00 0.00 N ATOM 937 CA SER A 66 -5.141 -3.519 -18.579 1.00 0.00 C ATOM 938 C SER A 66 -6.037 -3.806 -19.781 1.00 0.00 C ATOM 939 O SER A 66 -6.764 -4.799 -19.803 1.00 0.00 O ATOM 940 CB SER A 66 -3.766 -4.157 -18.791 1.00 0.00 C ATOM 941 OG SER A 66 -2.981 -3.391 -19.689 1.00 0.00 O ATOM 0 H SER A 66 -5.874 -5.028 -17.323 1.00 0.00 H new ATOM 0 HA SER A 66 -5.023 -2.439 -18.485 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.250 -4.243 -17.835 1.00 0.00 H new ATOM 0 HB3 SER A 66 -3.887 -5.168 -19.180 1.00 0.00 H new ATOM 0 HG SER A 66 -2.107 -3.819 -19.806 1.00 0.00 H new ATOM 947 N SER A 67 -5.979 -2.929 -20.777 1.00 0.00 N ATOM 948 CA SER A 67 -6.789 -3.085 -21.980 1.00 0.00 C ATOM 949 C SER A 67 -5.964 -3.684 -23.116 1.00 0.00 C ATOM 950 O SER A 67 -5.211 -2.982 -23.790 1.00 0.00 O ATOM 951 CB SER A 67 -7.363 -1.734 -22.412 1.00 0.00 C ATOM 952 OG SER A 67 -8.072 -1.849 -23.634 1.00 0.00 O ATOM 0 H SER A 67 -5.380 -2.103 -20.775 1.00 0.00 H new ATOM 0 HA SER A 67 -7.609 -3.765 -21.750 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.028 -1.353 -21.637 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.555 -1.011 -22.523 1.00 0.00 H new ATOM 0 HG SER A 67 -8.430 -0.973 -23.888 1.00 0.00 H new ATOM 958 N GLY A 68 -6.112 -4.990 -23.320 1.00 0.00 N ATOM 959 CA GLY A 68 -5.376 -5.664 -24.374 1.00 0.00 C ATOM 960 C GLY A 68 -4.123 -6.346 -23.861 1.00 0.00 C ATOM 961 O GLY A 68 -3.210 -6.591 -24.648 1.00 0.00 O ATOM 0 H GLY A 68 -6.728 -5.593 -22.774 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.021 -6.404 -24.847 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.104 -4.941 -25.143 1.00 0.00 H new TER 965 GLY A 68 HETATM 966 ZN ZN A 201 -6.003 -0.520 4.483 1.00 0.00 ZN HETATM 967 ZN ZN A 401 8.318 -1.880 5.053 1.00 0.00 ZN