USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 426 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 TYR OH : rot 130:sc= -0.284 USER MOD Set 1.2: A 29 THR OG1 : rot 120:sc= 1.12 USER MOD Set 1.3: A 31 THR OG1 : rot 92:sc= 1.34 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -158:sc= -0.109 (180deg=-0.604) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.472 K(o=0.47,f=-7.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= 0.423 (180deg=-0.385) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.0989 (180deg=-0.366) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.03 F(o=-5!,f=-1) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -82:sc= 0.835 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -120:sc= -0.0979 USER MOD Single : A 44 TYR OH : rot 4:sc= 0.959 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0718 F(o=-2.9!,f=-0.072) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -105:sc= 1.17 (180deg=-0.567) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HE2:sc= 0.31 K(o=0.31,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.668 2.386 11.379 1.00 0.00 N ATOM 2 CA ARG A 1 4.467 2.792 9.964 1.00 0.00 C ATOM 3 C ARG A 1 5.534 2.158 9.076 1.00 0.00 C ATOM 4 O ARG A 1 6.577 2.762 8.811 1.00 0.00 O ATOM 5 CB ARG A 1 4.521 4.327 9.887 1.00 0.00 C ATOM 6 CG ARG A 1 4.299 4.904 8.494 1.00 0.00 C ATOM 7 CD ARG A 1 4.226 6.424 8.540 1.00 0.00 C ATOM 8 NE ARG A 1 3.832 7.024 7.258 1.00 0.00 N ATOM 9 CZ ARG A 1 3.889 8.337 7.018 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.355 9.156 7.950 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.493 8.829 5.850 1.00 0.00 N ATOM 0 H1 ARG A 1 3.935 2.824 11.973 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.603 1.351 11.456 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.607 2.699 11.700 1.00 0.00 H new ATOM 0 HA ARG A 1 3.497 2.447 9.607 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.768 4.737 10.559 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.492 4.661 10.253 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.110 4.595 7.835 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.376 4.504 8.073 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.513 6.724 9.308 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.198 6.819 8.835 1.00 0.00 H new ATOM 0 HE ARG A 1 3.499 6.409 6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.668 8.783 8.846 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.400 10.159 7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.141 8.203 5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.541 9.833 5.677 1.00 0.00 H new ATOM 27 N ILE A 2 5.279 0.920 8.645 1.00 0.00 N ATOM 28 CA ILE A 2 6.219 0.180 7.806 1.00 0.00 C ATOM 29 C ILE A 2 6.531 0.948 6.520 1.00 0.00 C ATOM 30 O ILE A 2 5.673 1.653 5.986 1.00 0.00 O ATOM 31 CB ILE A 2 5.652 -1.233 7.430 1.00 0.00 C ATOM 32 CG1 ILE A 2 4.509 -1.624 8.373 1.00 0.00 C ATOM 33 CG2 ILE A 2 6.717 -2.334 7.439 1.00 0.00 C ATOM 34 CD1 ILE A 2 3.978 -3.017 8.129 1.00 0.00 C ATOM 0 H ILE A 2 4.424 0.409 8.866 1.00 0.00 H new ATOM 0 HA ILE A 2 7.135 0.057 8.385 1.00 0.00 H new ATOM 0 HB ILE A 2 5.283 -1.146 6.408 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.857 -1.552 9.403 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.695 -0.908 8.261 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.259 -3.286 7.170 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.498 -2.091 6.718 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.154 -2.410 8.435 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.171 -3.227 8.831 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.599 -3.089 7.109 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.780 -3.742 8.270 1.00 0.00 H new ATOM 46 N PRO A 3 7.776 0.819 6.023 1.00 0.00 N ATOM 47 CA PRO A 3 8.240 1.500 4.806 1.00 0.00 C ATOM 48 C PRO A 3 7.674 0.895 3.518 1.00 0.00 C ATOM 49 O PRO A 3 6.775 0.052 3.546 1.00 0.00 O ATOM 50 CB PRO A 3 9.771 1.327 4.850 1.00 0.00 C ATOM 51 CG PRO A 3 10.082 0.727 6.190 1.00 0.00 C ATOM 52 CD PRO A 3 8.842 0.010 6.622 1.00 0.00 C ATOM 0 HA PRO A 3 7.910 2.539 4.789 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.114 0.679 4.043 1.00 0.00 H new ATOM 0 HB3 PRO A 3 10.276 2.285 4.725 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.926 0.040 6.123 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.356 1.499 6.909 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.822 -1.018 6.260 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.756 -0.033 7.708 1.00 0.00 H new ATOM 60 N VAL A 4 8.217 1.340 2.391 1.00 0.00 N ATOM 61 CA VAL A 4 7.798 0.874 1.078 1.00 0.00 C ATOM 62 C VAL A 4 9.026 0.438 0.284 1.00 0.00 C ATOM 63 O VAL A 4 10.114 0.971 0.495 1.00 0.00 O ATOM 64 CB VAL A 4 7.059 2.000 0.297 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.663 1.539 -1.087 1.00 0.00 C ATOM 66 CG2 VAL A 4 5.833 2.485 1.051 1.00 0.00 C ATOM 0 H VAL A 4 8.962 2.036 2.364 1.00 0.00 H new ATOM 0 HA VAL A 4 7.114 0.036 1.210 1.00 0.00 H new ATOM 0 HB VAL A 4 7.757 2.832 0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.149 2.348 -1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.555 1.258 -1.646 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.998 0.679 -1.008 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.341 3.271 0.478 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.142 1.654 1.195 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.135 2.879 2.022 1.00 0.00 H new ATOM 76 N LYS A 5 8.865 -0.525 -0.623 1.00 0.00 N ATOM 77 CA LYS A 5 9.997 -0.985 -1.417 1.00 0.00 C ATOM 78 C LYS A 5 9.683 -1.029 -2.914 1.00 0.00 C ATOM 79 O LYS A 5 9.926 -0.063 -3.635 1.00 0.00 O ATOM 80 CB LYS A 5 10.480 -2.359 -0.937 1.00 0.00 C ATOM 81 CG LYS A 5 11.931 -2.348 -0.483 1.00 0.00 C ATOM 82 CD LYS A 5 12.862 -1.913 -1.611 1.00 0.00 C ATOM 83 CE LYS A 5 14.237 -1.521 -1.086 1.00 0.00 C ATOM 84 NZ LYS A 5 14.160 -0.368 -0.147 1.00 0.00 N ATOM 0 H LYS A 5 7.980 -0.992 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 5 10.795 -0.256 -1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.849 -2.694 -0.114 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.362 -3.083 -1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.044 -1.673 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.214 -3.343 -0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.965 -2.725 -2.331 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.421 -1.069 -2.142 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.690 -2.373 -0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.887 -1.266 -1.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.085 0.104 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.443 0.306 -0.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.897 -0.708 0.800 1.00 0.00 H new ATOM 98 N TYR A 6 9.183 -2.165 -3.380 1.00 0.00 N ATOM 99 CA TYR A 6 8.882 -2.346 -4.797 1.00 0.00 C ATOM 100 C TYR A 6 7.573 -1.672 -5.190 1.00 0.00 C ATOM 101 O TYR A 6 6.645 -1.602 -4.399 1.00 0.00 O ATOM 102 CB TYR A 6 8.852 -3.840 -5.137 1.00 0.00 C ATOM 103 CG TYR A 6 10.091 -4.574 -4.657 1.00 0.00 C ATOM 104 CD1 TYR A 6 11.363 -4.158 -5.047 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.998 -5.672 -3.808 1.00 0.00 C ATOM 106 CE1 TYR A 6 12.496 -4.810 -4.606 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.128 -6.329 -3.366 1.00 0.00 C ATOM 108 CZ TYR A 6 12.375 -5.894 -3.765 1.00 0.00 C ATOM 109 OH TYR A 6 13.504 -6.541 -3.322 1.00 0.00 O ATOM 0 H TYR A 6 8.976 -2.977 -2.798 1.00 0.00 H new ATOM 0 HA TYR A 6 9.672 -1.866 -5.374 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.969 -4.293 -4.687 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.758 -3.961 -6.216 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.463 -3.309 -5.707 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.025 -6.016 -3.489 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.473 -4.472 -4.919 1.00 0.00 H new ATOM 0 HE2 TYR A 6 11.037 -7.182 -2.709 1.00 0.00 H new ATOM 0 HH TYR A 6 13.247 -7.283 -2.736 1.00 0.00 H new ATOM 119 N GLY A 7 7.532 -1.174 -6.418 1.00 0.00 N ATOM 120 CA GLY A 7 6.367 -0.487 -6.938 1.00 0.00 C ATOM 121 C GLY A 7 6.776 0.787 -7.640 1.00 0.00 C ATOM 122 O GLY A 7 7.915 0.894 -8.110 1.00 0.00 O ATOM 0 H GLY A 7 8.307 -1.237 -7.078 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.833 -1.137 -7.632 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.679 -0.257 -6.124 1.00 0.00 H new ATOM 126 N ASN A 8 5.876 1.755 -7.708 1.00 0.00 N ATOM 127 CA ASN A 8 6.199 3.024 -8.368 1.00 0.00 C ATOM 128 C ASN A 8 6.530 4.128 -7.356 1.00 0.00 C ATOM 129 O ASN A 8 6.783 5.273 -7.737 1.00 0.00 O ATOM 130 CB ASN A 8 5.080 3.464 -9.330 1.00 0.00 C ATOM 131 CG ASN A 8 3.802 3.910 -8.645 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.450 3.435 -7.564 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.074 4.807 -9.302 1.00 0.00 N ATOM 0 H ASN A 8 4.933 1.696 -7.325 1.00 0.00 H new ATOM 0 HA ASN A 8 7.096 2.852 -8.963 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.450 4.282 -9.949 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.848 2.637 -10.001 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.187 5.127 -8.913 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.402 5.175 -10.195 1.00 0.00 H new ATOM 140 N ALA A 9 6.565 3.769 -6.073 1.00 0.00 N ATOM 141 CA ALA A 9 6.906 4.702 -5.007 1.00 0.00 C ATOM 142 C ALA A 9 8.413 4.690 -4.792 1.00 0.00 C ATOM 143 O ALA A 9 9.131 3.938 -5.451 1.00 0.00 O ATOM 144 CB ALA A 9 6.186 4.321 -3.721 1.00 0.00 C ATOM 0 H ALA A 9 6.358 2.825 -5.747 1.00 0.00 H new ATOM 0 HA ALA A 9 6.590 5.706 -5.291 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.450 5.027 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.109 4.347 -3.886 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.483 3.316 -3.422 1.00 0.00 H new ATOM 150 N ASP A 10 8.896 5.502 -3.867 1.00 0.00 N ATOM 151 CA ASP A 10 10.323 5.550 -3.584 1.00 0.00 C ATOM 152 C ASP A 10 10.644 4.754 -2.325 1.00 0.00 C ATOM 153 O ASP A 10 10.605 3.520 -2.328 1.00 0.00 O ATOM 154 CB ASP A 10 10.798 6.998 -3.434 1.00 0.00 C ATOM 155 CG ASP A 10 10.922 7.710 -4.760 1.00 0.00 C ATOM 156 OD1 ASP A 10 11.724 7.264 -5.601 1.00 0.00 O ATOM 157 OD2 ASP A 10 10.230 8.727 -4.956 1.00 0.00 O ATOM 0 H ASP A 10 8.327 6.133 -3.302 1.00 0.00 H new ATOM 0 HA ASP A 10 10.852 5.101 -4.424 1.00 0.00 H new ATOM 0 HB2 ASP A 10 10.099 7.541 -2.798 1.00 0.00 H new ATOM 0 HB3 ASP A 10 11.764 7.009 -2.928 1.00 0.00 H new ATOM 162 N GLY A 11 10.961 5.464 -1.255 1.00 0.00 N ATOM 163 CA GLY A 11 11.287 4.823 -0.003 1.00 0.00 C ATOM 164 C GLY A 11 10.503 5.389 1.165 1.00 0.00 C ATOM 165 O GLY A 11 10.991 5.394 2.298 1.00 0.00 O ATOM 0 H GLY A 11 10.998 6.483 -1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.089 3.754 -0.084 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.354 4.936 0.192 1.00 0.00 H new ATOM 169 N GLU A 12 9.287 5.855 0.893 1.00 0.00 N ATOM 170 CA GLU A 12 8.424 6.415 1.933 1.00 0.00 C ATOM 171 C GLU A 12 7.847 5.298 2.792 1.00 0.00 C ATOM 172 O GLU A 12 8.163 4.128 2.594 1.00 0.00 O ATOM 173 CB GLU A 12 7.265 7.209 1.313 1.00 0.00 C ATOM 174 CG GLU A 12 7.658 8.530 0.668 1.00 0.00 C ATOM 175 CD GLU A 12 8.531 8.355 -0.553 1.00 0.00 C ATOM 176 OE1 GLU A 12 8.125 7.617 -1.472 1.00 0.00 O ATOM 177 OE2 GLU A 12 9.617 8.967 -0.604 1.00 0.00 O ATOM 0 H GLU A 12 8.875 5.857 -0.040 1.00 0.00 H new ATOM 0 HA GLU A 12 9.030 7.082 2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.780 6.586 0.562 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.525 7.407 2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.756 9.074 0.388 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.185 9.143 1.400 1.00 0.00 H new ATOM 184 N TYR A 13 6.977 5.652 3.726 1.00 0.00 N ATOM 185 CA TYR A 13 6.337 4.659 4.570 1.00 0.00 C ATOM 186 C TYR A 13 4.842 4.682 4.315 1.00 0.00 C ATOM 187 O TYR A 13 4.287 5.718 3.952 1.00 0.00 O ATOM 188 CB TYR A 13 6.623 4.867 6.062 1.00 0.00 C ATOM 189 CG TYR A 13 8.047 5.220 6.408 1.00 0.00 C ATOM 190 CD1 TYR A 13 8.605 6.441 6.052 1.00 0.00 C ATOM 191 CD2 TYR A 13 8.827 4.324 7.112 1.00 0.00 C ATOM 192 CE1 TYR A 13 9.904 6.751 6.390 1.00 0.00 C ATOM 193 CE2 TYR A 13 10.126 4.621 7.454 1.00 0.00 C ATOM 194 CZ TYR A 13 10.663 5.836 7.091 1.00 0.00 C ATOM 195 OH TYR A 13 11.963 6.136 7.428 1.00 0.00 O ATOM 0 H TYR A 13 6.700 6.615 3.917 1.00 0.00 H new ATOM 0 HA TYR A 13 6.754 3.686 4.309 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.971 5.658 6.432 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.353 3.956 6.596 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.012 7.157 5.503 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.409 3.371 7.400 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.326 7.704 6.108 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.721 3.906 8.003 1.00 0.00 H new ATOM 0 HH TYR A 13 12.355 5.385 7.920 1.00 0.00 H new ATOM 205 N CYS A 14 4.212 3.526 4.485 1.00 0.00 N ATOM 206 CA CYS A 14 2.776 3.363 4.263 1.00 0.00 C ATOM 207 C CYS A 14 1.963 4.480 4.906 1.00 0.00 C ATOM 208 O CYS A 14 2.168 4.819 6.073 1.00 0.00 O ATOM 209 CB CYS A 14 2.326 2.022 4.830 1.00 0.00 C ATOM 210 SG CYS A 14 3.133 0.578 4.073 1.00 0.00 S ATOM 0 H CYS A 14 4.682 2.671 4.782 1.00 0.00 H new ATOM 0 HA CYS A 14 2.602 3.403 3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.520 2.011 5.902 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.248 1.930 4.701 1.00 0.00 H new ATOM 215 N LYS A 15 1.019 5.035 4.152 1.00 0.00 N ATOM 216 CA LYS A 15 0.171 6.091 4.683 1.00 0.00 C ATOM 217 C LYS A 15 -1.008 5.458 5.395 1.00 0.00 C ATOM 218 O LYS A 15 -1.840 4.796 4.773 1.00 0.00 O ATOM 219 CB LYS A 15 -0.339 7.034 3.594 1.00 0.00 C ATOM 220 CG LYS A 15 -1.105 8.212 4.170 1.00 0.00 C ATOM 221 CD LYS A 15 -1.920 8.941 3.121 1.00 0.00 C ATOM 222 CE LYS A 15 -2.808 9.995 3.766 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.575 9.444 4.924 1.00 0.00 N ATOM 0 H LYS A 15 0.825 4.774 3.185 1.00 0.00 H new ATOM 0 HA LYS A 15 0.770 6.687 5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.504 7.402 3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.984 6.482 2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.768 7.859 4.960 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.403 8.908 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.254 9.412 2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.534 8.228 2.570 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.194 10.831 4.102 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.503 10.388 3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.403 10.046 5.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.892 8.478 4.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.965 9.424 5.766 1.00 0.00 H new ATOM 237 N PHE A 16 -1.065 5.636 6.700 1.00 0.00 N ATOM 238 CA PHE A 16 -2.136 5.056 7.490 1.00 0.00 C ATOM 239 C PHE A 16 -3.002 6.143 8.103 1.00 0.00 C ATOM 240 O PHE A 16 -2.522 6.978 8.868 1.00 0.00 O ATOM 241 CB PHE A 16 -1.542 4.148 8.571 1.00 0.00 C ATOM 242 CG PHE A 16 -0.901 2.908 8.008 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.277 2.420 6.766 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.068 2.227 8.720 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.699 1.285 6.243 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.654 1.086 8.203 1.00 0.00 C ATOM 247 CZ PHE A 16 0.273 0.611 6.961 1.00 0.00 C ATOM 0 H PHE A 16 -0.385 6.176 7.236 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.774 4.456 6.841 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.800 4.708 9.141 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.328 3.860 9.268 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.036 2.939 6.199 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.371 2.590 9.691 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.004 0.921 5.273 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.411 0.565 8.770 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.731 -0.279 6.555 1.00 0.00 H new ATOM 257 N PRO A 17 -4.294 6.164 7.760 1.00 0.00 N ATOM 258 CA PRO A 17 -4.912 5.199 6.857 1.00 0.00 C ATOM 259 C PRO A 17 -4.972 5.681 5.406 1.00 0.00 C ATOM 260 O PRO A 17 -4.934 6.885 5.131 1.00 0.00 O ATOM 261 CB PRO A 17 -6.333 5.084 7.425 1.00 0.00 C ATOM 262 CG PRO A 17 -6.554 6.319 8.267 1.00 0.00 C ATOM 263 CD PRO A 17 -5.279 7.126 8.244 1.00 0.00 C ATOM 0 HA PRO A 17 -4.351 4.265 6.815 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.069 5.023 6.623 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.440 4.180 8.025 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.385 6.906 7.874 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.813 6.043 9.289 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.359 7.989 7.584 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.022 7.504 9.233 1.00 0.00 H new ATOM 271 N PHE A 18 -5.105 4.734 4.482 1.00 0.00 N ATOM 272 CA PHE A 18 -5.223 5.065 3.068 1.00 0.00 C ATOM 273 C PHE A 18 -6.566 4.566 2.545 1.00 0.00 C ATOM 274 O PHE A 18 -7.141 3.628 3.093 1.00 0.00 O ATOM 275 CB PHE A 18 -4.058 4.503 2.230 1.00 0.00 C ATOM 276 CG PHE A 18 -3.974 3.001 2.163 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.441 2.268 3.207 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.415 2.330 1.035 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.350 0.891 3.129 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.330 0.954 0.949 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.795 0.230 1.999 1.00 0.00 C ATOM 0 H PHE A 18 -5.134 3.735 4.687 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.171 6.149 2.969 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.144 4.890 1.215 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.122 4.884 2.639 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.092 2.777 4.093 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.831 2.890 0.211 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.931 0.331 3.952 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.681 0.445 0.064 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.725 -0.846 1.937 1.00 0.00 H new ATOM 291 N LEU A 19 -7.077 5.212 1.506 1.00 0.00 N ATOM 292 CA LEU A 19 -8.365 4.846 0.933 1.00 0.00 C ATOM 293 C LEU A 19 -8.205 3.931 -0.276 1.00 0.00 C ATOM 294 O LEU A 19 -7.560 4.293 -1.263 1.00 0.00 O ATOM 295 CB LEU A 19 -9.131 6.107 0.538 1.00 0.00 C ATOM 296 CG LEU A 19 -10.566 5.863 0.078 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.423 5.346 1.223 1.00 0.00 C ATOM 298 CD2 LEU A 19 -11.165 7.128 -0.506 1.00 0.00 C ATOM 0 H LEU A 19 -6.617 5.995 1.041 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.926 4.298 1.690 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.147 6.788 1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.588 6.610 -0.262 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.544 5.101 -0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.441 5.180 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.009 4.407 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.434 6.079 2.029 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.188 6.931 -0.827 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.167 7.913 0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.571 7.450 -1.362 1.00 0.00 H new ATOM 310 N PHE A 20 -8.810 2.753 -0.187 1.00 0.00 N ATOM 311 CA PHE A 20 -8.767 1.770 -1.262 1.00 0.00 C ATOM 312 C PHE A 20 -10.177 1.342 -1.637 1.00 0.00 C ATOM 313 O PHE A 20 -10.795 0.549 -0.928 1.00 0.00 O ATOM 314 CB PHE A 20 -7.994 0.528 -0.840 1.00 0.00 C ATOM 315 CG PHE A 20 -7.682 -0.399 -1.976 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.093 0.052 -3.147 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.985 -1.740 -1.858 1.00 0.00 C ATOM 318 CE1 PHE A 20 -6.814 -0.833 -4.175 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.710 -2.628 -2.876 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.121 -2.175 -4.039 1.00 0.00 C ATOM 0 H PHE A 20 -9.343 2.453 0.630 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.270 2.238 -2.112 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.062 0.834 -0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.572 -0.012 -0.090 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.851 1.099 -3.258 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.446 -2.101 -0.951 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.356 -0.475 -5.085 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.955 -3.674 -2.764 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.901 -2.865 -4.840 1.00 0.00 H new ATOM 330 N ASN A 21 -10.669 1.861 -2.753 1.00 0.00 N ATOM 331 CA ASN A 21 -12.006 1.534 -3.258 1.00 0.00 C ATOM 332 C ASN A 21 -13.101 1.734 -2.211 1.00 0.00 C ATOM 333 O ASN A 21 -14.080 0.986 -2.182 1.00 0.00 O ATOM 334 CB ASN A 21 -12.051 0.094 -3.778 1.00 0.00 C ATOM 335 CG ASN A 21 -11.083 -0.151 -4.919 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.064 0.589 -5.905 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.276 -1.193 -4.798 1.00 0.00 N ATOM 0 H ASN A 21 -10.157 2.521 -3.338 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.203 2.228 -4.075 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.822 -0.590 -2.961 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.063 -0.135 -4.111 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.607 -1.408 -5.537 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.323 -1.781 -3.966 1.00 0.00 H new ATOM 344 N GLY A 22 -12.953 2.748 -1.371 1.00 0.00 N ATOM 345 CA GLY A 22 -13.969 3.027 -0.368 1.00 0.00 C ATOM 346 C GLY A 22 -13.649 2.494 1.018 1.00 0.00 C ATOM 347 O GLY A 22 -14.436 2.684 1.946 1.00 0.00 O ATOM 0 H GLY A 22 -12.154 3.381 -1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -14.112 4.106 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.915 2.599 -0.699 1.00 0.00 H new ATOM 351 N LYS A 23 -12.506 1.840 1.177 1.00 0.00 N ATOM 352 CA LYS A 23 -12.122 1.302 2.479 1.00 0.00 C ATOM 353 C LYS A 23 -10.768 1.848 2.923 1.00 0.00 C ATOM 354 O LYS A 23 -9.809 1.847 2.157 1.00 0.00 O ATOM 355 CB LYS A 23 -12.062 -0.228 2.446 1.00 0.00 C ATOM 356 CG LYS A 23 -11.776 -0.844 3.807 1.00 0.00 C ATOM 357 CD LYS A 23 -11.584 -2.347 3.721 1.00 0.00 C ATOM 358 CE LYS A 23 -11.344 -2.954 5.097 1.00 0.00 C ATOM 359 NZ LYS A 23 -10.321 -2.193 5.869 1.00 0.00 N ATOM 0 H LYS A 23 -11.833 1.669 0.430 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.884 1.615 3.193 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.010 -0.615 2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.290 -0.540 1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.881 -0.388 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.599 -0.622 4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.465 -2.803 3.269 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.739 -2.571 3.070 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.281 -2.972 5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.020 -3.989 4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.025 -2.750 6.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.496 -2.007 5.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.727 -1.290 6.187 1.00 0.00 H new ATOM 373 N GLU A 24 -10.695 2.292 4.171 1.00 0.00 N ATOM 374 CA GLU A 24 -9.456 2.815 4.723 1.00 0.00 C ATOM 375 C GLU A 24 -8.711 1.710 5.458 1.00 0.00 C ATOM 376 O GLU A 24 -9.302 0.969 6.243 1.00 0.00 O ATOM 377 CB GLU A 24 -9.743 3.987 5.667 1.00 0.00 C ATOM 378 CG GLU A 24 -10.342 5.195 4.975 1.00 0.00 C ATOM 379 CD GLU A 24 -10.684 6.311 5.936 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.609 6.092 7.162 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.051 7.403 5.465 1.00 0.00 O ATOM 0 H GLU A 24 -11.482 2.300 4.820 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.832 3.179 3.907 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.424 3.653 6.450 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.815 4.283 6.157 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.639 5.566 4.229 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.243 4.893 4.441 1.00 0.00 H new ATOM 388 N TYR A 25 -7.415 1.592 5.194 1.00 0.00 N ATOM 389 CA TYR A 25 -6.598 0.566 5.830 1.00 0.00 C ATOM 390 C TYR A 25 -5.599 1.183 6.790 1.00 0.00 C ATOM 391 O TYR A 25 -4.975 2.203 6.492 1.00 0.00 O ATOM 392 CB TYR A 25 -5.858 -0.270 4.789 1.00 0.00 C ATOM 393 CG TYR A 25 -6.765 -1.086 3.908 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.332 -0.528 2.776 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.058 -2.406 4.211 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.170 -1.263 1.959 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.897 -3.150 3.397 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.448 -2.574 2.273 1.00 0.00 C ATOM 399 OH TYR A 25 -9.279 -3.314 1.462 1.00 0.00 O ATOM 0 H TYR A 25 -6.908 2.193 4.545 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.271 -0.084 6.390 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.259 0.392 4.164 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.165 -0.939 5.300 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.116 0.500 2.526 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.628 -2.860 5.091 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.604 -0.811 1.079 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.118 -4.178 3.643 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.848 -4.166 1.243 1.00 0.00 H new ATOM 409 N ASN A 26 -5.438 0.549 7.940 1.00 0.00 N ATOM 410 CA ASN A 26 -4.499 1.017 8.950 1.00 0.00 C ATOM 411 C ASN A 26 -3.233 0.176 8.898 1.00 0.00 C ATOM 412 O ASN A 26 -2.311 0.374 9.689 1.00 0.00 O ATOM 413 CB ASN A 26 -5.111 0.930 10.357 1.00 0.00 C ATOM 414 CG ASN A 26 -6.281 1.872 10.577 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.715 2.550 9.530 1.00 0.00 O flip ATOM 416 ND2 ASN A 26 -6.804 1.973 11.687 1.00 0.00 N flip ATOM 0 H ASN A 26 -5.948 -0.296 8.199 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.263 2.060 8.740 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.442 -0.093 10.536 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.338 1.148 11.093 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.441 1.433 12.473 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.600 2.596 11.821 1.00 0.00 H new ATOM 423 N SER A 27 -3.205 -0.773 7.971 1.00 0.00 N ATOM 424 CA SER A 27 -2.063 -1.659 7.811 1.00 0.00 C ATOM 425 C SER A 27 -1.948 -2.126 6.361 1.00 0.00 C ATOM 426 O SER A 27 -2.699 -1.674 5.497 1.00 0.00 O ATOM 427 CB SER A 27 -2.197 -2.857 8.758 1.00 0.00 C ATOM 428 OG SER A 27 -3.508 -3.406 8.705 1.00 0.00 O ATOM 0 H SER A 27 -3.966 -0.948 7.315 1.00 0.00 H new ATOM 0 HA SER A 27 -1.153 -1.114 8.063 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.468 -3.621 8.488 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.970 -2.546 9.778 1.00 0.00 H new ATOM 0 HG SER A 27 -3.568 -4.170 9.316 1.00 0.00 H new ATOM 434 N CYS A 28 -1.012 -3.031 6.098 1.00 0.00 N ATOM 435 CA CYS A 28 -0.819 -3.558 4.754 1.00 0.00 C ATOM 436 C CYS A 28 -1.875 -4.613 4.448 1.00 0.00 C ATOM 437 O CYS A 28 -2.103 -5.521 5.246 1.00 0.00 O ATOM 438 CB CYS A 28 0.574 -4.163 4.610 1.00 0.00 C ATOM 439 SG CYS A 28 1.935 -3.001 4.951 1.00 0.00 S ATOM 0 H CYS A 28 -0.376 -3.414 6.797 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.918 -2.736 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.660 -5.013 5.287 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.687 -4.549 3.597 1.00 0.00 H new ATOM 444 N THR A 29 -2.522 -4.496 3.299 1.00 0.00 N ATOM 445 CA THR A 29 -3.552 -5.445 2.919 1.00 0.00 C ATOM 446 C THR A 29 -3.140 -6.229 1.679 1.00 0.00 C ATOM 447 O THR A 29 -2.211 -5.838 0.973 1.00 0.00 O ATOM 448 CB THR A 29 -4.880 -4.709 2.677 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.922 -5.625 2.373 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.825 -3.686 1.550 1.00 0.00 C ATOM 0 H THR A 29 -2.352 -3.756 2.617 1.00 0.00 H new ATOM 0 HA THR A 29 -3.686 -6.156 3.735 1.00 0.00 H new ATOM 0 HB THR A 29 -5.075 -4.180 3.610 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.633 -5.545 3.042 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.800 -3.211 1.442 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.076 -2.929 1.782 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.560 -4.185 0.618 1.00 0.00 H new ATOM 458 N ASP A 30 -3.846 -7.328 1.417 1.00 0.00 N ATOM 459 CA ASP A 30 -3.575 -8.158 0.250 1.00 0.00 C ATOM 460 C ASP A 30 -4.672 -7.956 -0.781 1.00 0.00 C ATOM 461 O ASP A 30 -4.702 -8.616 -1.817 1.00 0.00 O ATOM 462 CB ASP A 30 -3.496 -9.640 0.610 1.00 0.00 C ATOM 463 CG ASP A 30 -3.509 -9.928 2.094 1.00 0.00 C ATOM 464 OD1 ASP A 30 -4.501 -9.568 2.763 1.00 0.00 O ATOM 465 OD2 ASP A 30 -2.543 -10.526 2.595 1.00 0.00 O ATOM 0 H ASP A 30 -4.612 -7.663 2.001 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.609 -7.856 -0.154 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.334 -10.159 0.145 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.585 -10.057 0.180 1.00 0.00 H new ATOM 470 N THR A 31 -5.592 -7.050 -0.462 1.00 0.00 N ATOM 471 CA THR A 31 -6.722 -6.747 -1.331 1.00 0.00 C ATOM 472 C THR A 31 -6.233 -6.223 -2.671 1.00 0.00 C ATOM 473 O THR A 31 -5.319 -5.401 -2.727 1.00 0.00 O ATOM 474 CB THR A 31 -7.621 -5.712 -0.668 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.925 -6.085 0.665 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.934 -5.507 -1.384 1.00 0.00 C ATOM 0 H THR A 31 -5.575 -6.508 0.402 1.00 0.00 H new ATOM 0 HA THR A 31 -7.290 -7.662 -1.499 1.00 0.00 H new ATOM 0 HB THR A 31 -7.052 -4.783 -0.704 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.270 -5.685 1.274 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.523 -4.757 -0.856 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.744 -5.169 -2.403 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.485 -6.447 -1.411 1.00 0.00 H new ATOM 484 N GLY A 32 -6.831 -6.707 -3.746 1.00 0.00 N ATOM 485 CA GLY A 32 -6.423 -6.283 -5.062 1.00 0.00 C ATOM 486 C GLY A 32 -5.279 -7.129 -5.589 1.00 0.00 C ATOM 487 O GLY A 32 -5.068 -7.230 -6.797 1.00 0.00 O ATOM 0 H GLY A 32 -7.592 -7.386 -3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.270 -6.348 -5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.119 -5.237 -5.030 1.00 0.00 H new ATOM 491 N ARG A 33 -4.547 -7.749 -4.667 1.00 0.00 N ATOM 492 CA ARG A 33 -3.425 -8.609 -5.007 1.00 0.00 C ATOM 493 C ARG A 33 -3.855 -10.064 -4.929 1.00 0.00 C ATOM 494 O ARG A 33 -4.216 -10.555 -3.860 1.00 0.00 O ATOM 495 CB ARG A 33 -2.258 -8.364 -4.047 1.00 0.00 C ATOM 496 CG ARG A 33 -1.730 -6.940 -4.067 1.00 0.00 C ATOM 497 CD ARG A 33 -1.210 -6.528 -5.438 1.00 0.00 C ATOM 498 NE ARG A 33 -0.172 -7.428 -5.942 1.00 0.00 N ATOM 499 CZ ARG A 33 0.570 -7.169 -7.013 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.411 -6.029 -7.678 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.469 -8.060 -7.412 1.00 0.00 N ATOM 0 H ARG A 33 -4.718 -7.667 -3.665 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.100 -8.380 -6.022 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.577 -8.608 -3.034 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.445 -9.046 -4.298 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.524 -6.258 -3.763 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.929 -6.843 -3.334 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.039 -6.505 -6.145 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.811 -5.515 -5.381 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.009 -8.303 -5.443 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.283 -5.349 -7.366 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.983 -5.834 -8.500 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.585 -8.933 -6.898 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.044 -7.872 -8.233 1.00 0.00 H new ATOM 515 N SER A 34 -3.808 -10.755 -6.050 1.00 0.00 N ATOM 516 CA SER A 34 -4.197 -12.154 -6.087 1.00 0.00 C ATOM 517 C SER A 34 -3.083 -13.041 -5.544 1.00 0.00 C ATOM 518 O SER A 34 -3.263 -14.248 -5.381 1.00 0.00 O ATOM 519 CB SER A 34 -4.531 -12.564 -7.518 1.00 0.00 C ATOM 520 OG SER A 34 -5.377 -11.604 -8.134 1.00 0.00 O ATOM 0 H SER A 34 -3.505 -10.374 -6.946 1.00 0.00 H new ATOM 0 HA SER A 34 -5.078 -12.281 -5.458 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.612 -12.669 -8.095 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.020 -13.538 -7.517 1.00 0.00 H new ATOM 0 HG SER A 34 -5.577 -11.885 -9.051 1.00 0.00 H new ATOM 526 N ASP A 35 -1.926 -12.437 -5.281 1.00 0.00 N ATOM 527 CA ASP A 35 -0.775 -13.164 -4.775 1.00 0.00 C ATOM 528 C ASP A 35 -0.691 -13.097 -3.263 1.00 0.00 C ATOM 529 O ASP A 35 0.255 -13.609 -2.663 1.00 0.00 O ATOM 530 CB ASP A 35 0.513 -12.604 -5.360 1.00 0.00 C ATOM 531 CG ASP A 35 0.293 -11.680 -6.531 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.161 -12.153 -7.586 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.559 -10.472 -6.386 1.00 0.00 O ATOM 0 H ASP A 35 -1.765 -11.438 -5.413 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.900 -14.204 -5.076 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.053 -12.066 -4.580 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.149 -13.431 -5.675 1.00 0.00 H new ATOM 538 N GLY A 36 -1.669 -12.451 -2.653 1.00 0.00 N ATOM 539 CA GLY A 36 -1.675 -12.312 -1.211 1.00 0.00 C ATOM 540 C GLY A 36 -0.505 -11.485 -0.712 1.00 0.00 C ATOM 541 O GLY A 36 -0.022 -11.686 0.403 1.00 0.00 O ATOM 0 H GLY A 36 -2.461 -12.019 -3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.608 -11.845 -0.896 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.642 -13.300 -0.752 1.00 0.00 H new ATOM 545 N PHE A 37 -0.046 -10.551 -1.539 1.00 0.00 N ATOM 546 CA PHE A 37 1.072 -9.700 -1.164 1.00 0.00 C ATOM 547 C PHE A 37 0.599 -8.490 -0.381 1.00 0.00 C ATOM 548 O PHE A 37 -0.399 -7.861 -0.729 1.00 0.00 O ATOM 549 CB PHE A 37 1.871 -9.247 -2.391 1.00 0.00 C ATOM 550 CG PHE A 37 3.032 -10.144 -2.706 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.827 -11.458 -3.086 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.330 -9.669 -2.615 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.893 -12.286 -3.370 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.403 -10.491 -2.899 1.00 0.00 C ATOM 555 CZ PHE A 37 5.184 -11.802 -3.276 1.00 0.00 C ATOM 0 H PHE A 37 -0.429 -10.367 -2.466 1.00 0.00 H new ATOM 0 HA PHE A 37 1.728 -10.295 -0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.207 -9.207 -3.254 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.238 -8.234 -2.224 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.820 -11.840 -3.161 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.505 -8.645 -2.319 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.719 -13.310 -3.665 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.411 -10.110 -2.827 1.00 0.00 H new ATOM 0 HZ PHE A 37 6.021 -12.448 -3.497 1.00 0.00 H new ATOM 565 N LEU A 38 1.335 -8.166 0.674 1.00 0.00 N ATOM 566 CA LEU A 38 1.010 -7.025 1.519 1.00 0.00 C ATOM 567 C LEU A 38 1.487 -5.736 0.867 1.00 0.00 C ATOM 568 O LEU A 38 2.673 -5.586 0.564 1.00 0.00 O ATOM 569 CB LEU A 38 1.662 -7.161 2.897 1.00 0.00 C ATOM 570 CG LEU A 38 1.238 -8.377 3.739 1.00 0.00 C ATOM 571 CD1 LEU A 38 -0.270 -8.542 3.730 1.00 0.00 C ATOM 572 CD2 LEU A 38 1.917 -9.648 3.257 1.00 0.00 C ATOM 0 H LEU A 38 2.166 -8.681 0.966 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.073 -6.997 1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.743 -7.200 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.445 -6.258 3.468 1.00 0.00 H new ATOM 0 HG LEU A 38 1.558 -8.194 4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.545 -9.408 4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.736 -7.649 4.145 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.614 -8.688 2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.596 -10.488 3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.645 -9.835 2.218 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.998 -9.534 3.334 1.00 0.00 H new ATOM 584 N TRP A 39 0.571 -4.802 0.658 1.00 0.00 N ATOM 585 CA TRP A 39 0.930 -3.530 0.046 1.00 0.00 C ATOM 586 C TRP A 39 0.232 -2.368 0.742 1.00 0.00 C ATOM 587 O TRP A 39 -0.620 -2.564 1.610 1.00 0.00 O ATOM 588 CB TRP A 39 0.592 -3.522 -1.452 1.00 0.00 C ATOM 589 CG TRP A 39 -0.877 -3.546 -1.751 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.703 -4.635 -1.742 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.707 -2.420 -2.083 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.975 -4.261 -2.074 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.008 -2.910 -2.278 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.481 -1.045 -2.233 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.069 -2.082 -2.622 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.545 -0.227 -2.573 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.819 -0.753 -2.761 1.00 0.00 C ATOM 0 H TRP A 39 -0.415 -4.898 0.900 1.00 0.00 H new ATOM 0 HA TRP A 39 2.007 -3.407 0.161 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.029 -2.633 -1.907 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.061 -4.385 -1.924 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.396 -5.643 -1.507 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.773 -4.891 -2.156 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.494 -0.631 -2.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.061 -2.481 -2.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.384 0.834 -2.694 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.629 -0.089 -3.024 1.00 0.00 H new ATOM 608 N CYS A 40 0.611 -1.160 0.351 1.00 0.00 N ATOM 609 CA CYS A 40 0.050 0.063 0.905 1.00 0.00 C ATOM 610 C CYS A 40 0.334 1.201 -0.065 1.00 0.00 C ATOM 611 O CYS A 40 1.178 1.058 -0.953 1.00 0.00 O ATOM 612 CB CYS A 40 0.696 0.373 2.255 1.00 0.00 C ATOM 613 SG CYS A 40 2.499 0.624 2.147 1.00 0.00 S ATOM 0 H CYS A 40 1.321 -1.000 -0.364 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.024 -0.056 1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.235 1.268 2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.490 -0.445 2.946 1.00 0.00 H new ATOM 618 N SER A 41 -0.338 2.329 0.096 1.00 0.00 N ATOM 619 CA SER A 41 -0.099 3.463 -0.783 1.00 0.00 C ATOM 620 C SER A 41 0.520 4.610 0.001 1.00 0.00 C ATOM 621 O SER A 41 0.387 4.675 1.227 1.00 0.00 O ATOM 622 CB SER A 41 -1.396 3.914 -1.465 1.00 0.00 C ATOM 623 OG SER A 41 -2.409 4.184 -0.514 1.00 0.00 O ATOM 0 H SER A 41 -1.044 2.484 0.816 1.00 0.00 H new ATOM 0 HA SER A 41 0.597 3.153 -1.562 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.205 4.807 -2.060 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.736 3.140 -2.152 1.00 0.00 H new ATOM 0 HG SER A 41 -2.838 3.345 -0.246 1.00 0.00 H new ATOM 629 N THR A 42 1.199 5.510 -0.698 1.00 0.00 N ATOM 630 CA THR A 42 1.827 6.650 -0.047 1.00 0.00 C ATOM 631 C THR A 42 0.833 7.803 0.037 1.00 0.00 C ATOM 632 O THR A 42 0.925 8.666 0.913 1.00 0.00 O ATOM 633 CB THR A 42 3.076 7.074 -0.825 1.00 0.00 C ATOM 634 OG1 THR A 42 3.805 5.937 -1.257 1.00 0.00 O ATOM 635 CG2 THR A 42 4.026 7.931 -0.017 1.00 0.00 C ATOM 0 H THR A 42 1.328 5.473 -1.709 1.00 0.00 H new ATOM 0 HA THR A 42 2.127 6.370 0.963 1.00 0.00 H new ATOM 0 HB THR A 42 2.704 7.659 -1.666 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.599 6.227 -1.754 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.888 8.195 -0.629 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.515 8.840 0.301 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.360 7.376 0.860 1.00 0.00 H new ATOM 643 N THR A 43 -0.124 7.803 -0.878 1.00 0.00 N ATOM 644 CA THR A 43 -1.142 8.834 -0.915 1.00 0.00 C ATOM 645 C THR A 43 -2.426 8.341 -0.251 1.00 0.00 C ATOM 646 O THR A 43 -2.531 7.170 0.124 1.00 0.00 O ATOM 647 CB THR A 43 -1.407 9.234 -2.363 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.724 8.093 -3.138 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.233 9.919 -3.030 1.00 0.00 C ATOM 0 H THR A 43 -0.214 7.095 -1.607 1.00 0.00 H new ATOM 0 HA THR A 43 -0.790 9.705 -0.363 1.00 0.00 H new ATOM 0 HB THR A 43 -2.237 9.939 -2.318 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.070 7.997 -3.862 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.496 10.174 -4.057 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.016 10.828 -2.483 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.627 9.249 -3.031 1.00 0.00 H new ATOM 657 N TYR A 44 -3.398 9.233 -0.102 1.00 0.00 N ATOM 658 CA TYR A 44 -4.663 8.877 0.522 1.00 0.00 C ATOM 659 C TYR A 44 -5.510 8.034 -0.426 1.00 0.00 C ATOM 660 O TYR A 44 -5.770 6.868 -0.163 1.00 0.00 O ATOM 661 CB TYR A 44 -5.438 10.132 0.936 1.00 0.00 C ATOM 662 CG TYR A 44 -6.411 9.904 2.084 1.00 0.00 C ATOM 663 CD1 TYR A 44 -7.405 8.934 2.013 1.00 0.00 C ATOM 664 CD2 TYR A 44 -6.330 10.665 3.246 1.00 0.00 C ATOM 665 CE1 TYR A 44 -8.286 8.728 3.061 1.00 0.00 C ATOM 666 CE2 TYR A 44 -7.208 10.465 4.296 1.00 0.00 C ATOM 667 CZ TYR A 44 -8.183 9.497 4.200 1.00 0.00 C ATOM 668 OH TYR A 44 -9.057 9.300 5.246 1.00 0.00 O ATOM 0 H TYR A 44 -3.333 10.205 -0.404 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.444 8.292 1.415 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.728 10.908 1.223 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.990 10.508 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.491 8.329 1.122 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.568 11.426 3.330 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.050 7.968 2.986 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -7.129 11.067 5.189 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.643 8.541 5.044 1.00 0.00 H new ATOM 678 N ASN A 45 -5.946 8.635 -1.522 1.00 0.00 N ATOM 679 CA ASN A 45 -6.773 7.938 -2.495 1.00 0.00 C ATOM 680 C ASN A 45 -5.889 7.233 -3.522 1.00 0.00 C ATOM 681 O ASN A 45 -5.270 7.882 -4.369 1.00 0.00 O ATOM 682 CB ASN A 45 -7.702 8.943 -3.186 1.00 0.00 C ATOM 683 CG ASN A 45 -8.859 8.348 -3.929 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.798 7.086 -4.275 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -9.817 9.057 -4.235 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.741 9.605 -1.760 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.378 7.186 -1.988 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.090 9.629 -2.433 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.111 9.537 -3.884 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.837 10.037 -3.952 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.591 8.665 -4.772 1.00 0.00 H new ATOM 692 N PHE A 46 -5.822 5.909 -3.438 1.00 0.00 N ATOM 693 CA PHE A 46 -5.002 5.116 -4.352 1.00 0.00 C ATOM 694 C PHE A 46 -5.536 5.153 -5.786 1.00 0.00 C ATOM 695 O PHE A 46 -4.763 5.109 -6.738 1.00 0.00 O ATOM 696 CB PHE A 46 -4.908 3.666 -3.850 1.00 0.00 C ATOM 697 CG PHE A 46 -4.147 2.747 -4.778 1.00 0.00 C ATOM 698 CD1 PHE A 46 -4.801 2.053 -5.787 1.00 0.00 C ATOM 699 CD2 PHE A 46 -2.770 2.595 -4.661 1.00 0.00 C ATOM 700 CE1 PHE A 46 -4.102 1.230 -6.650 1.00 0.00 C ATOM 701 CE2 PHE A 46 -2.072 1.772 -5.523 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.740 1.090 -6.520 1.00 0.00 C ATOM 0 H PHE A 46 -6.327 5.359 -2.744 1.00 0.00 H new ATOM 0 HA PHE A 46 -4.006 5.558 -4.370 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.426 3.660 -2.872 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.915 3.274 -3.711 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.870 2.158 -5.899 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -2.239 3.128 -3.886 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.627 0.696 -7.428 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.003 1.662 -5.417 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.195 0.448 -7.196 1.00 0.00 H new ATOM 712 N GLU A 47 -6.855 5.215 -5.929 1.00 0.00 N ATOM 713 CA GLU A 47 -7.495 5.229 -7.244 1.00 0.00 C ATOM 714 C GLU A 47 -6.969 6.347 -8.147 1.00 0.00 C ATOM 715 O GLU A 47 -6.620 6.108 -9.304 1.00 0.00 O ATOM 716 CB GLU A 47 -9.007 5.403 -7.089 1.00 0.00 C ATOM 717 CG GLU A 47 -9.788 5.104 -8.358 1.00 0.00 C ATOM 718 CD GLU A 47 -11.145 5.759 -8.366 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.913 5.554 -7.409 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.445 6.482 -9.334 1.00 0.00 O ATOM 0 H GLU A 47 -7.508 5.257 -5.146 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.258 4.274 -7.713 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.360 4.748 -6.293 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.216 6.426 -6.776 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.217 5.446 -9.221 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.908 4.026 -8.462 1.00 0.00 H new ATOM 727 N LYS A 48 -6.969 7.574 -7.634 1.00 0.00 N ATOM 728 CA LYS A 48 -6.545 8.728 -8.426 1.00 0.00 C ATOM 729 C LYS A 48 -5.026 8.886 -8.506 1.00 0.00 C ATOM 730 O LYS A 48 -4.510 9.379 -9.508 1.00 0.00 O ATOM 731 CB LYS A 48 -7.164 10.023 -7.877 1.00 0.00 C ATOM 732 CG LYS A 48 -6.710 10.381 -6.471 1.00 0.00 C ATOM 733 CD LYS A 48 -7.104 11.805 -6.097 1.00 0.00 C ATOM 734 CE LYS A 48 -6.511 12.215 -4.756 1.00 0.00 C ATOM 735 NZ LYS A 48 -6.743 13.651 -4.467 1.00 0.00 N ATOM 0 H LYS A 48 -7.255 7.796 -6.680 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.904 8.540 -9.438 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.915 10.845 -8.548 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.250 9.925 -7.883 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.149 9.683 -5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.628 10.272 -6.399 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.764 12.493 -6.871 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.190 11.884 -6.055 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.951 11.609 -3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.440 12.012 -4.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.325 13.892 -3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.302 14.230 -5.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.765 13.839 -4.443 1.00 0.00 H new ATOM 749 N ASP A 49 -4.305 8.515 -7.456 1.00 0.00 N ATOM 750 CA ASP A 49 -2.857 8.678 -7.455 1.00 0.00 C ATOM 751 C ASP A 49 -2.138 7.476 -8.043 1.00 0.00 C ATOM 752 O ASP A 49 -1.451 7.592 -9.057 1.00 0.00 O ATOM 753 CB ASP A 49 -2.366 8.971 -6.040 1.00 0.00 C ATOM 754 CG ASP A 49 -2.713 10.377 -5.620 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.249 11.316 -6.291 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.456 10.541 -4.638 1.00 0.00 O ATOM 0 H ASP A 49 -4.692 8.105 -6.606 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.620 9.526 -8.098 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.812 8.261 -5.344 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.286 8.831 -5.991 1.00 0.00 H new ATOM 761 N GLY A 50 -2.298 6.327 -7.418 1.00 0.00 N ATOM 762 CA GLY A 50 -1.661 5.128 -7.909 1.00 0.00 C ATOM 763 C GLY A 50 -0.274 4.900 -7.333 1.00 0.00 C ATOM 764 O GLY A 50 0.383 3.921 -7.682 1.00 0.00 O ATOM 0 H GLY A 50 -2.860 6.201 -6.576 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.290 4.269 -7.673 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.590 5.182 -8.995 1.00 0.00 H new ATOM 768 N LYS A 51 0.173 5.785 -6.435 1.00 0.00 N ATOM 769 CA LYS A 51 1.487 5.627 -5.814 1.00 0.00 C ATOM 770 C LYS A 51 1.410 4.574 -4.717 1.00 0.00 C ATOM 771 O LYS A 51 0.759 4.778 -3.691 1.00 0.00 O ATOM 772 CB LYS A 51 2.010 6.953 -5.241 1.00 0.00 C ATOM 773 CG LYS A 51 2.638 7.865 -6.277 1.00 0.00 C ATOM 774 CD LYS A 51 1.610 8.693 -7.038 1.00 0.00 C ATOM 775 CE LYS A 51 1.176 9.923 -6.245 1.00 0.00 C ATOM 776 NZ LYS A 51 0.307 10.831 -7.048 1.00 0.00 N ATOM 0 H LYS A 51 -0.349 6.606 -6.127 1.00 0.00 H new ATOM 0 HA LYS A 51 2.188 5.305 -6.584 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.186 7.480 -4.760 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.746 6.738 -4.467 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.344 8.534 -5.785 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.209 7.264 -6.985 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.030 9.006 -7.994 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.739 8.077 -7.260 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.640 9.606 -5.350 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.059 10.468 -5.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.854 11.666 -7.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.034 10.328 -7.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.505 11.133 -6.473 1.00 0.00 H new ATOM 790 N TYR A 52 2.050 3.434 -4.955 1.00 0.00 N ATOM 791 CA TYR A 52 2.027 2.334 -4.012 1.00 0.00 C ATOM 792 C TYR A 52 3.359 1.609 -3.974 1.00 0.00 C ATOM 793 O TYR A 52 4.283 1.914 -4.731 1.00 0.00 O ATOM 794 CB TYR A 52 0.952 1.319 -4.419 1.00 0.00 C ATOM 795 CG TYR A 52 1.340 0.490 -5.630 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.517 1.074 -6.879 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.560 -0.875 -5.510 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.902 0.320 -7.971 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.941 -1.635 -6.597 1.00 0.00 C ATOM 800 CZ TYR A 52 2.110 -1.035 -7.824 1.00 0.00 C ATOM 801 OH TYR A 52 2.494 -1.791 -8.907 1.00 0.00 O ATOM 0 H TYR A 52 2.593 3.252 -5.799 1.00 0.00 H new ATOM 0 HA TYR A 52 1.814 2.754 -3.029 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.754 0.653 -3.579 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.023 1.849 -4.632 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.351 2.135 -6.998 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.431 -1.351 -4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.039 0.789 -8.934 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.106 -2.696 -6.485 1.00 0.00 H new ATOM 0 HH TYR A 52 2.599 -2.726 -8.633 1.00 0.00 H new ATOM 811 N GLY A 53 3.417 0.618 -3.109 1.00 0.00 N ATOM 812 CA GLY A 53 4.587 -0.197 -2.980 1.00 0.00 C ATOM 813 C GLY A 53 4.328 -1.363 -2.064 1.00 0.00 C ATOM 814 O GLY A 53 3.319 -1.387 -1.353 1.00 0.00 O ATOM 0 H GLY A 53 2.654 0.363 -2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.892 -0.560 -3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.411 0.401 -2.591 1.00 0.00 H new ATOM 818 N PHE A 54 5.213 -2.338 -2.077 1.00 0.00 N ATOM 819 CA PHE A 54 5.044 -3.506 -1.237 1.00 0.00 C ATOM 820 C PHE A 54 5.741 -3.321 0.096 1.00 0.00 C ATOM 821 O PHE A 54 6.862 -2.814 0.161 1.00 0.00 O ATOM 822 CB PHE A 54 5.550 -4.762 -1.939 1.00 0.00 C ATOM 823 CG PHE A 54 4.803 -5.071 -3.203 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.424 -5.207 -3.189 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.474 -5.219 -4.406 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.729 -5.481 -4.350 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.784 -5.496 -5.569 1.00 0.00 C ATOM 828 CZ PHE A 54 3.410 -5.625 -5.542 1.00 0.00 C ATOM 0 H PHE A 54 6.052 -2.346 -2.656 1.00 0.00 H new ATOM 0 HA PHE A 54 3.978 -3.629 -1.048 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.608 -4.641 -2.170 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.467 -5.610 -1.259 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.886 -5.097 -2.259 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.549 -5.117 -4.434 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.654 -5.583 -4.326 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.319 -5.612 -6.500 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.869 -5.838 -6.452 1.00 0.00 H new ATOM 838 N CYS A 55 5.063 -3.742 1.152 1.00 0.00 N ATOM 839 CA CYS A 55 5.595 -3.639 2.501 1.00 0.00 C ATOM 840 C CYS A 55 6.728 -4.648 2.684 1.00 0.00 C ATOM 841 O CYS A 55 6.573 -5.822 2.352 1.00 0.00 O ATOM 842 CB CYS A 55 4.476 -3.891 3.518 1.00 0.00 C ATOM 843 SG CYS A 55 2.956 -2.930 3.197 1.00 0.00 S ATOM 0 H CYS A 55 4.135 -4.162 1.099 1.00 0.00 H new ATOM 0 HA CYS A 55 5.992 -2.637 2.663 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.230 -4.953 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.843 -3.649 4.515 1.00 0.00 H new ATOM 848 N PRO A 56 7.890 -4.205 3.205 1.00 0.00 N ATOM 849 CA PRO A 56 9.055 -5.078 3.418 1.00 0.00 C ATOM 850 C PRO A 56 8.878 -6.031 4.597 1.00 0.00 C ATOM 851 O PRO A 56 9.836 -6.646 5.063 1.00 0.00 O ATOM 852 CB PRO A 56 10.190 -4.094 3.687 1.00 0.00 C ATOM 853 CG PRO A 56 9.524 -2.886 4.252 1.00 0.00 C ATOM 854 CD PRO A 56 8.163 -2.813 3.614 1.00 0.00 C ATOM 0 HA PRO A 56 9.229 -5.731 2.563 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.915 -4.509 4.387 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.731 -3.855 2.771 1.00 0.00 H new ATOM 0 HG2 PRO A 56 9.441 -2.960 5.336 1.00 0.00 H new ATOM 0 HG3 PRO A 56 10.102 -1.987 4.037 1.00 0.00 H new ATOM 0 HD2 PRO A 56 7.412 -2.447 4.314 1.00 0.00 H new ATOM 0 HD3 PRO A 56 8.158 -2.137 2.759 1.00 0.00 H new ATOM 862 N HIS A 57 7.647 -6.151 5.069 1.00 0.00 N ATOM 863 CA HIS A 57 7.334 -7.032 6.179 1.00 0.00 C ATOM 864 C HIS A 57 6.307 -8.065 5.728 1.00 0.00 C ATOM 865 O HIS A 57 5.194 -8.128 6.250 1.00 0.00 O ATOM 866 CB HIS A 57 6.812 -6.217 7.373 1.00 0.00 C ATOM 867 CG HIS A 57 6.781 -6.974 8.668 1.00 0.00 C ATOM 868 ND1 HIS A 57 5.955 -8.057 8.898 1.00 0.00 N ATOM 869 CD2 HIS A 57 7.487 -6.797 9.806 1.00 0.00 C ATOM 870 CE1 HIS A 57 6.157 -8.510 10.121 1.00 0.00 C ATOM 871 NE2 HIS A 57 7.084 -7.765 10.690 1.00 0.00 N ATOM 0 H HIS A 57 6.844 -5.644 4.696 1.00 0.00 H new ATOM 0 HA HIS A 57 8.236 -7.552 6.500 1.00 0.00 H new ATOM 0 HB2 HIS A 57 7.438 -5.333 7.497 1.00 0.00 H new ATOM 0 HB3 HIS A 57 5.805 -5.866 7.146 1.00 0.00 H new ATOM 0 HD1 HIS A 57 5.292 -8.446 8.227 1.00 0.00 H new ATOM 0 HD2 HIS A 57 8.231 -6.035 9.986 1.00 0.00 H new ATOM 0 HE1 HIS A 57 5.650 -9.347 10.577 1.00 0.00 H new ATOM 879 N GLU A 58 6.678 -8.864 4.737 1.00 0.00 N ATOM 880 CA GLU A 58 5.781 -9.881 4.216 1.00 0.00 C ATOM 881 C GLU A 58 5.537 -10.966 5.261 1.00 0.00 C ATOM 882 O GLU A 58 6.461 -11.671 5.674 1.00 0.00 O ATOM 883 CB GLU A 58 6.327 -10.489 2.909 1.00 0.00 C ATOM 884 CG GLU A 58 7.718 -11.113 3.010 1.00 0.00 C ATOM 885 CD GLU A 58 8.844 -10.111 2.892 1.00 0.00 C ATOM 886 OE1 GLU A 58 8.565 -8.910 2.718 1.00 0.00 O ATOM 887 OE2 GLU A 58 10.014 -10.528 2.973 1.00 0.00 O ATOM 0 H GLU A 58 7.590 -8.827 4.281 1.00 0.00 H new ATOM 0 HA GLU A 58 4.828 -9.405 3.986 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.629 -11.251 2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.351 -9.710 2.147 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.805 -11.633 3.964 1.00 0.00 H new ATOM 0 HG3 GLU A 58 7.828 -11.863 2.227 1.00 0.00 H new ATOM 894 N ALA A 59 4.292 -11.079 5.699 1.00 0.00 N ATOM 895 CA ALA A 59 3.915 -12.062 6.701 1.00 0.00 C ATOM 896 C ALA A 59 2.504 -12.561 6.451 1.00 0.00 C ATOM 897 O ALA A 59 1.818 -12.917 7.427 1.00 0.00 O ATOM 898 CB ALA A 59 4.016 -11.467 8.097 1.00 0.00 C ATOM 0 H ALA A 59 3.521 -10.497 5.372 1.00 0.00 H new ATOM 0 HA ALA A 59 4.603 -12.904 6.628 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.730 -12.217 8.834 1.00 0.00 H new ATOM 0 HB2 ALA A 59 5.041 -11.148 8.283 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.349 -10.608 8.176 1.00 0.00 H new TER 904 ALA A 59