USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 383 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 35 SER OG : rot 180:sc= 0.578 USER MOD Set 1.2: A 49 LYS NZ :NH3+ 164:sc= 2.03 (180deg=1.09) USER MOD Set 2.1: A 14 TYR OH : rot -154:sc= 1.2 USER MOD Set 2.2: A 29 ASN : amide:sc= 1.54 K(o=2.7,f=2) USER MOD Single : A 1 VAL N :NH3+ -164:sc= -0.0866 (180deg=-0.552) USER MOD Single : A 5 TYR OH : rot 145:sc= 1.25 USER MOD Single : A 8 GLN : amide:sc= 0.723 K(o=0.72,f=-0.039) USER MOD Single : A 9 ASN : amide:sc= 1.11 K(o=1.1,f=-0.017) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 2.04 K(o=2,f=-7.3!) USER MOD Single : A 15 HIS : no HD1:sc= -0.0105 X(o=-0.01,f=-0.01) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.337 K(o=0.34,f=-5.9!) USER MOD Single : A 27 THR OG1 : rot -17:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ 147:sc= 0.96 (180deg=0.222!) USER MOD Single : A 32 LYS NZ :NH3+ 136:sc= 0.708 (180deg=-1.17) USER MOD Single : A 33 SER OG : rot -15:sc= 0.639 USER MOD Single : A 38 TYR OH : rot -109:sc= 0.211 USER MOD Single : A 42 HIS : no HE2:sc= -0.236 K(o=-0.24,f=-3.7!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot -48:sc= 1.17 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc=-0.00143 X(o=-0.0014,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -15.959 -0.192 3.374 1.00 0.00 N ATOM 2 CA VAL A 1 -14.552 0.127 3.552 1.00 0.00 C ATOM 3 C VAL A 1 -13.929 0.192 2.148 1.00 0.00 C ATOM 4 O VAL A 1 -14.679 0.309 1.178 1.00 0.00 O ATOM 5 CB VAL A 1 -13.871 -0.882 4.504 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.824 -0.148 5.346 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.850 -1.560 5.476 1.00 0.00 C ATOM 0 H1 VAL A 1 -16.476 0.016 4.252 1.00 0.00 H new ATOM 0 H2 VAL A 1 -16.349 0.380 2.598 1.00 0.00 H new ATOM 0 H3 VAL A 1 -16.060 -1.201 3.144 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.410 1.091 4.040 1.00 0.00 H new ATOM 0 HB VAL A 1 -13.432 -1.654 3.872 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.339 -0.854 6.020 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.077 0.298 4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.309 0.635 5.928 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.305 -2.255 6.115 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.333 -0.803 6.093 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -15.607 -2.104 4.910 1.00 0.00 H new ATOM 17 N ARG A 2 -12.600 0.109 2.004 1.00 0.00 N ATOM 18 CA ARG A 2 -11.959 0.074 0.697 1.00 0.00 C ATOM 19 C ARG A 2 -10.728 -0.826 0.729 1.00 0.00 C ATOM 20 O ARG A 2 -10.187 -1.098 1.802 1.00 0.00 O ATOM 21 CB ARG A 2 -11.578 1.496 0.249 1.00 0.00 C ATOM 22 CG ARG A 2 -10.380 2.064 1.029 1.00 0.00 C ATOM 23 CD ARG A 2 -9.879 3.374 0.418 1.00 0.00 C ATOM 24 NE ARG A 2 -10.475 4.554 1.058 1.00 0.00 N ATOM 25 CZ ARG A 2 -9.826 5.476 1.781 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.634 5.203 2.317 1.00 0.00 N ATOM 27 NH2 ARG A 2 -10.410 6.651 2.002 1.00 0.00 N ATOM 0 H ARG A 2 -11.949 0.065 2.788 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.665 -0.338 -0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.342 1.486 -0.815 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.436 2.155 0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.668 2.233 2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.571 1.333 1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.794 3.423 0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.109 3.386 -0.647 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.480 4.684 0.941 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.210 4.286 2.177 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.147 5.912 2.866 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.338 6.839 1.623 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.930 7.364 2.551 1.00 0.00 H new ATOM 38 N ASP A 3 -10.236 -1.167 -0.464 1.00 0.00 N ATOM 39 CA ASP A 3 -8.924 -1.752 -0.688 1.00 0.00 C ATOM 40 C ASP A 3 -8.145 -0.712 -1.483 1.00 0.00 C ATOM 41 O ASP A 3 -8.697 -0.126 -2.417 1.00 0.00 O ATOM 42 CB ASP A 3 -9.035 -3.066 -1.478 1.00 0.00 C ATOM 43 CG ASP A 3 -9.776 -4.189 -0.761 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.199 -3.978 0.399 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.837 -5.280 -1.366 1.00 0.00 O ATOM 0 H ASP A 3 -10.763 -1.036 -1.327 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.430 -1.998 0.252 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.540 -2.863 -2.422 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.030 -3.412 -1.722 1.00 0.00 H new ATOM 49 N ALA A 4 -6.895 -0.434 -1.111 1.00 0.00 N ATOM 50 CA ALA A 4 -6.154 0.698 -1.647 1.00 0.00 C ATOM 51 C ALA A 4 -4.657 0.494 -1.447 1.00 0.00 C ATOM 52 O ALA A 4 -4.229 -0.459 -0.795 1.00 0.00 O ATOM 53 CB ALA A 4 -6.651 2.001 -1.013 1.00 0.00 C ATOM 0 H ALA A 4 -6.373 -0.988 -0.432 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.329 0.770 -2.721 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.090 2.841 -1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.711 2.131 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.507 1.959 0.067 1.00 0.00 H new ATOM 59 N TYR A 5 -3.856 1.392 -2.018 1.00 0.00 N ATOM 60 CA TYR A 5 -2.412 1.318 -1.920 1.00 0.00 C ATOM 61 C TYR A 5 -2.010 2.016 -0.634 1.00 0.00 C ATOM 62 O TYR A 5 -2.267 3.210 -0.490 1.00 0.00 O ATOM 63 CB TYR A 5 -1.774 1.960 -3.153 1.00 0.00 C ATOM 64 CG TYR A 5 -1.827 1.067 -4.374 1.00 0.00 C ATOM 65 CD1 TYR A 5 -0.970 -0.043 -4.444 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.793 1.268 -5.377 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.049 -0.931 -5.527 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.889 0.364 -6.449 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.036 -0.753 -6.507 1.00 0.00 C ATOM 70 OH TYR A 5 -2.176 -1.695 -7.478 1.00 0.00 O ATOM 0 H TYR A 5 -4.196 2.187 -2.559 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.063 0.286 -1.891 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.283 2.898 -3.373 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.735 2.205 -2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.247 -0.214 -3.660 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.460 2.116 -5.323 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.350 -1.751 -5.606 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.618 0.527 -7.229 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.123 -1.784 -7.714 1.00 0.00 H new ATOM 79 N ILE A 6 -1.424 1.285 0.315 1.00 0.00 N ATOM 80 CA ILE A 6 -1.029 1.894 1.570 1.00 0.00 C ATOM 81 C ILE A 6 0.126 2.869 1.336 1.00 0.00 C ATOM 82 O ILE A 6 0.983 2.634 0.482 1.00 0.00 O ATOM 83 CB ILE A 6 -0.707 0.805 2.601 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.647 1.418 4.007 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.583 0.042 2.259 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.635 0.328 5.075 1.00 0.00 C ATOM 0 H ILE A 6 -1.218 0.289 0.235 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.852 2.479 1.981 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.510 0.068 2.575 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.246 2.035 4.101 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.505 2.073 4.160 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.768 -0.718 3.018 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.476 -0.436 1.285 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.421 0.738 2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.592 0.787 6.063 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.541 -0.272 4.993 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.237 -0.310 4.933 1.00 0.00 H new ATOM 97 N ALA A 7 0.148 3.958 2.104 1.00 0.00 N ATOM 98 CA ALA A 7 1.241 4.921 2.120 1.00 0.00 C ATOM 99 C ALA A 7 1.712 5.096 3.560 1.00 0.00 C ATOM 100 O ALA A 7 0.883 5.128 4.465 1.00 0.00 O ATOM 101 CB ALA A 7 0.769 6.254 1.541 1.00 0.00 C ATOM 0 H ALA A 7 -0.610 4.197 2.744 1.00 0.00 H new ATOM 0 HA ALA A 7 2.069 4.561 1.509 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.592 6.969 1.556 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.435 6.107 0.514 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.057 6.638 2.139 1.00 0.00 H new ATOM 107 N GLN A 8 3.028 5.200 3.771 1.00 0.00 N ATOM 108 CA GLN A 8 3.598 5.360 5.102 1.00 0.00 C ATOM 109 C GLN A 8 3.574 6.834 5.510 1.00 0.00 C ATOM 110 O GLN A 8 2.991 7.202 6.528 1.00 0.00 O ATOM 111 CB GLN A 8 4.994 4.709 5.172 1.00 0.00 C ATOM 112 CG GLN A 8 6.147 5.432 4.460 1.00 0.00 C ATOM 113 CD GLN A 8 7.429 4.607 4.505 1.00 0.00 C ATOM 114 OE1 GLN A 8 8.005 4.411 5.569 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.901 4.121 3.363 1.00 0.00 N ATOM 0 H GLN A 8 3.721 5.175 3.023 1.00 0.00 H new ATOM 0 HA GLN A 8 2.989 4.833 5.837 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.263 4.600 6.223 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.918 3.704 4.756 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.873 5.626 3.423 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.318 6.400 4.931 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.404 4.297 2.490 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.760 3.571 3.359 1.00 0.00 H new ATOM 122 N ASN A 9 4.225 7.679 4.706 1.00 0.00 N ATOM 123 CA ASN A 9 4.517 9.083 4.971 1.00 0.00 C ATOM 124 C ASN A 9 5.507 9.511 3.885 1.00 0.00 C ATOM 125 O ASN A 9 6.598 8.951 3.840 1.00 0.00 O ATOM 126 CB ASN A 9 5.170 9.283 6.359 1.00 0.00 C ATOM 127 CG ASN A 9 4.334 10.191 7.256 1.00 0.00 C ATOM 128 OD1 ASN A 9 4.721 11.316 7.548 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.176 9.711 7.696 1.00 0.00 N ATOM 0 H ASN A 9 4.582 7.379 3.799 1.00 0.00 H new ATOM 0 HA ASN A 9 3.598 9.669 4.965 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.299 8.315 6.842 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.164 9.712 6.234 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.581 10.284 8.295 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.882 8.770 7.435 1.00 0.00 H new ATOM 135 N TYR A 10 5.199 10.429 2.967 1.00 0.00 N ATOM 136 CA TYR A 10 3.919 10.997 2.583 1.00 0.00 C ATOM 137 C TYR A 10 3.687 10.558 1.145 1.00 0.00 C ATOM 138 O TYR A 10 4.462 10.921 0.263 1.00 0.00 O ATOM 139 CB TYR A 10 3.965 12.529 2.671 1.00 0.00 C ATOM 140 CG TYR A 10 3.079 13.075 3.769 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.720 13.326 3.507 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.561 13.145 5.089 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.848 13.648 4.560 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.687 13.470 6.141 1.00 0.00 C ATOM 145 CZ TYR A 10 1.329 13.714 5.877 1.00 0.00 C ATOM 146 OH TYR A 10 0.469 13.993 6.897 1.00 0.00 O ATOM 0 H TYR A 10 5.945 10.840 2.406 1.00 0.00 H new ATOM 0 HA TYR A 10 3.118 10.661 3.241 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.992 12.849 2.845 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.657 12.954 1.716 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.347 13.271 2.495 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.603 12.949 5.294 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.194 13.845 4.356 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.060 13.532 7.153 1.00 0.00 H new ATOM 0 HH TYR A 10 0.959 14.001 7.745 1.00 0.00 H new ATOM 155 N ASN A 11 2.648 9.747 0.932 1.00 0.00 N ATOM 156 CA ASN A 11 2.304 9.147 -0.352 1.00 0.00 C ATOM 157 C ASN A 11 3.392 8.195 -0.860 1.00 0.00 C ATOM 158 O ASN A 11 3.411 7.848 -2.039 1.00 0.00 O ATOM 159 CB ASN A 11 1.987 10.226 -1.401 1.00 0.00 C ATOM 160 CG ASN A 11 0.764 9.854 -2.240 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.299 9.556 -1.709 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.890 9.856 -3.559 1.00 0.00 N ATOM 0 H ASN A 11 2.003 9.483 1.677 1.00 0.00 H new ATOM 0 HA ASN A 11 1.406 8.550 -0.190 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.810 11.179 -0.902 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.849 10.363 -2.054 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.095 9.607 -4.148 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.782 10.107 -3.986 1.00 0.00 H new ATOM 168 N CYS A 12 4.306 7.762 0.008 1.00 0.00 N ATOM 169 CA CYS A 12 5.397 6.879 -0.356 1.00 0.00 C ATOM 170 C CYS A 12 5.023 5.500 0.162 1.00 0.00 C ATOM 171 O CYS A 12 4.563 5.377 1.297 1.00 0.00 O ATOM 172 CB CYS A 12 6.701 7.363 0.279 1.00 0.00 C ATOM 173 SG CYS A 12 7.188 9.076 -0.063 1.00 0.00 S ATOM 0 H CYS A 12 4.303 8.022 0.994 1.00 0.00 H new ATOM 0 HA CYS A 12 5.553 6.860 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.619 7.242 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.506 6.708 -0.055 1.00 0.00 H new ATOM 177 N VAL A 13 5.191 4.474 -0.669 1.00 0.00 N ATOM 178 CA VAL A 13 4.963 3.097 -0.258 1.00 0.00 C ATOM 179 C VAL A 13 6.079 2.662 0.693 1.00 0.00 C ATOM 180 O VAL A 13 7.071 3.374 0.858 1.00 0.00 O ATOM 181 CB VAL A 13 4.858 2.177 -1.488 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.669 2.591 -2.362 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.132 2.159 -2.344 1.00 0.00 C ATOM 0 H VAL A 13 5.487 4.576 -1.640 1.00 0.00 H new ATOM 0 HA VAL A 13 4.015 3.022 0.275 1.00 0.00 H new ATOM 0 HB VAL A 13 4.714 1.169 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.607 1.932 -3.228 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.749 2.517 -1.783 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.805 3.619 -2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.990 1.491 -3.194 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.342 3.166 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.970 1.807 -1.742 1.00 0.00 H new ATOM 193 N TYR A 14 5.924 1.490 1.308 1.00 0.00 N ATOM 194 CA TYR A 14 6.994 0.830 2.042 1.00 0.00 C ATOM 195 C TYR A 14 7.836 0.001 1.070 1.00 0.00 C ATOM 196 O TYR A 14 7.435 -0.227 -0.072 1.00 0.00 O ATOM 197 CB TYR A 14 6.393 -0.054 3.135 1.00 0.00 C ATOM 198 CG TYR A 14 5.633 0.707 4.202 1.00 0.00 C ATOM 199 CD1 TYR A 14 6.303 1.147 5.359 1.00 0.00 C ATOM 200 CD2 TYR A 14 4.234 0.828 4.120 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.567 1.593 6.469 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.500 1.294 5.225 1.00 0.00 C ATOM 203 CZ TYR A 14 4.165 1.632 6.417 1.00 0.00 C ATOM 204 OH TYR A 14 3.465 1.960 7.540 1.00 0.00 O ATOM 0 H TYR A 14 5.046 0.972 1.309 1.00 0.00 H new ATOM 0 HA TYR A 14 7.637 1.572 2.515 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.721 -0.778 2.673 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.194 -0.620 3.610 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.382 1.142 5.393 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.723 0.562 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.081 1.907 7.365 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.427 1.392 5.158 1.00 0.00 H new ATOM 0 HH TYR A 14 2.570 1.563 7.495 1.00 0.00 H new ATOM 213 N HIS A 15 8.996 -0.479 1.529 1.00 0.00 N ATOM 214 CA HIS A 15 9.846 -1.354 0.738 1.00 0.00 C ATOM 215 C HIS A 15 9.180 -2.724 0.589 1.00 0.00 C ATOM 216 O HIS A 15 9.506 -3.667 1.308 1.00 0.00 O ATOM 217 CB HIS A 15 11.240 -1.458 1.370 1.00 0.00 C ATOM 218 CG HIS A 15 12.153 -2.387 0.605 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.526 -2.249 -0.714 1.00 0.00 N ATOM 220 CD2 HIS A 15 12.623 -3.598 1.041 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.219 -3.349 -1.055 1.00 0.00 C ATOM 222 NE2 HIS A 15 13.306 -4.199 -0.020 1.00 0.00 N ATOM 0 H HIS A 15 9.365 -0.269 2.456 1.00 0.00 H new ATOM 0 HA HIS A 15 9.975 -0.934 -0.260 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.690 -0.466 1.415 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.145 -1.811 2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.489 -4.014 2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.648 -3.525 -2.030 1.00 0.00 H new ATOM 0 HE2 HIS A 15 13.777 -5.104 -0.010 1.00 0.00 H new ATOM 229 N CYS A 16 8.247 -2.834 -0.358 1.00 0.00 N ATOM 230 CA CYS A 16 7.644 -4.103 -0.731 1.00 0.00 C ATOM 231 C CYS A 16 8.715 -5.116 -1.147 1.00 0.00 C ATOM 232 O CYS A 16 9.141 -5.151 -2.298 1.00 0.00 O ATOM 233 CB CYS A 16 6.599 -3.919 -1.834 1.00 0.00 C ATOM 234 SG CYS A 16 6.110 -5.493 -2.580 1.00 0.00 S ATOM 0 H CYS A 16 7.890 -2.038 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 16 7.130 -4.498 0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.719 -3.426 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.999 -3.262 -2.606 1.00 0.00 H new ATOM 238 N ALA A 17 9.141 -5.962 -0.210 1.00 0.00 N ATOM 239 CA ALA A 17 10.014 -7.087 -0.507 1.00 0.00 C ATOM 240 C ALA A 17 9.258 -8.162 -1.297 1.00 0.00 C ATOM 241 O ALA A 17 9.850 -8.873 -2.107 1.00 0.00 O ATOM 242 CB ALA A 17 10.576 -7.656 0.798 1.00 0.00 C ATOM 0 H ALA A 17 8.888 -5.883 0.775 1.00 0.00 H new ATOM 0 HA ALA A 17 10.844 -6.745 -1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.230 -8.499 0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.143 -6.884 1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.755 -7.991 1.432 1.00 0.00 H new ATOM 248 N ARG A 18 7.952 -8.307 -1.038 1.00 0.00 N ATOM 249 CA ARG A 18 7.107 -9.338 -1.623 1.00 0.00 C ATOM 250 C ARG A 18 5.639 -8.994 -1.360 1.00 0.00 C ATOM 251 O ARG A 18 5.334 -8.134 -0.533 1.00 0.00 O ATOM 252 CB ARG A 18 7.461 -10.714 -1.020 1.00 0.00 C ATOM 253 CG ARG A 18 7.544 -11.833 -2.066 1.00 0.00 C ATOM 254 CD ARG A 18 8.817 -11.722 -2.909 1.00 0.00 C ATOM 255 NE ARG A 18 8.922 -12.842 -3.855 1.00 0.00 N ATOM 256 CZ ARG A 18 9.941 -13.015 -4.709 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.938 -12.123 -4.734 1.00 0.00 N ATOM 258 NH2 ARG A 18 9.958 -14.072 -5.528 1.00 0.00 N ATOM 0 H ARG A 18 7.448 -7.692 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 18 7.274 -9.384 -2.699 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.417 -10.640 -0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.712 -10.979 -0.273 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.521 -12.801 -1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.671 -11.789 -2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.814 -10.779 -3.455 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.690 -11.710 -2.256 1.00 0.00 H new ATOM 0 HE ARG A 18 8.171 -13.532 -3.862 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.919 -11.319 -4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.717 -12.247 -5.381 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.195 -14.748 -5.504 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.734 -14.202 -6.177 1.00 0.00 H new ATOM 269 N ASP A 19 4.738 -9.714 -2.027 1.00 0.00 N ATOM 270 CA ASP A 19 3.312 -9.728 -1.757 1.00 0.00 C ATOM 271 C ASP A 19 3.063 -10.201 -0.325 1.00 0.00 C ATOM 272 O ASP A 19 2.284 -9.589 0.396 1.00 0.00 O ATOM 273 CB ASP A 19 2.614 -10.636 -2.783 1.00 0.00 C ATOM 274 CG ASP A 19 3.073 -12.091 -2.709 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.253 -12.293 -2.333 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.238 -12.964 -3.013 1.00 0.00 O ATOM 0 H ASP A 19 4.998 -10.326 -2.800 1.00 0.00 H new ATOM 0 HA ASP A 19 2.899 -8.724 -1.851 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.537 -10.593 -2.623 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.803 -10.253 -3.786 1.00 0.00 H new ATOM 280 N ALA A 20 3.750 -11.261 0.103 1.00 0.00 N ATOM 281 CA ALA A 20 3.670 -11.766 1.467 1.00 0.00 C ATOM 282 C ALA A 20 4.083 -10.689 2.474 1.00 0.00 C ATOM 283 O ALA A 20 3.343 -10.397 3.412 1.00 0.00 O ATOM 284 CB ALA A 20 4.529 -13.025 1.604 1.00 0.00 C ATOM 0 H ALA A 20 4.381 -11.795 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 20 2.636 -12.031 1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.466 -13.399 2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.168 -13.789 0.915 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.566 -12.785 1.369 1.00 0.00 H new ATOM 290 N TYR A 21 5.253 -10.075 2.262 1.00 0.00 N ATOM 291 CA TYR A 21 5.725 -8.956 3.069 1.00 0.00 C ATOM 292 C TYR A 21 4.651 -7.871 3.128 1.00 0.00 C ATOM 293 O TYR A 21 4.323 -7.381 4.202 1.00 0.00 O ATOM 294 CB TYR A 21 7.038 -8.407 2.491 1.00 0.00 C ATOM 295 CG TYR A 21 7.481 -7.068 3.058 1.00 0.00 C ATOM 296 CD1 TYR A 21 6.938 -5.875 2.543 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.411 -7.009 4.113 1.00 0.00 C ATOM 298 CE1 TYR A 21 7.281 -4.637 3.110 1.00 0.00 C ATOM 299 CE2 TYR A 21 8.799 -5.764 4.639 1.00 0.00 C ATOM 300 CZ TYR A 21 8.233 -4.577 4.140 1.00 0.00 C ATOM 301 OH TYR A 21 8.581 -3.369 4.666 1.00 0.00 O ATOM 0 H TYR A 21 5.899 -10.346 1.520 1.00 0.00 H new ATOM 0 HA TYR A 21 5.921 -9.298 4.085 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.828 -9.138 2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.929 -8.309 1.411 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.254 -5.912 1.708 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.826 -7.920 4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.813 -3.731 2.754 1.00 0.00 H new ATOM 0 HE2 TYR A 21 9.534 -5.719 5.429 1.00 0.00 H new ATOM 0 HH TYR A 21 9.250 -3.499 5.370 1.00 0.00 H new ATOM 310 N CYS A 22 4.111 -7.483 1.973 1.00 0.00 N ATOM 311 CA CYS A 22 3.047 -6.491 1.907 1.00 0.00 C ATOM 312 C CYS A 22 1.837 -6.932 2.727 1.00 0.00 C ATOM 313 O CYS A 22 1.337 -6.155 3.529 1.00 0.00 O ATOM 314 CB CYS A 22 2.683 -6.228 0.443 1.00 0.00 C ATOM 315 SG CYS A 22 1.068 -5.476 0.135 1.00 0.00 S ATOM 0 H CYS A 22 4.399 -7.847 1.064 1.00 0.00 H new ATOM 0 HA CYS A 22 3.398 -5.556 2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.448 -5.582 0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.726 -7.175 -0.095 1.00 0.00 H new ATOM 319 N ASN A 23 1.385 -8.177 2.581 1.00 0.00 N ATOM 320 CA ASN A 23 0.265 -8.716 3.343 1.00 0.00 C ATOM 321 C ASN A 23 0.515 -8.615 4.846 1.00 0.00 C ATOM 322 O ASN A 23 -0.338 -8.121 5.586 1.00 0.00 O ATOM 323 CB ASN A 23 -0.019 -10.152 2.898 1.00 0.00 C ATOM 324 CG ASN A 23 -1.203 -10.738 3.649 1.00 0.00 C ATOM 325 OD1 ASN A 23 -2.327 -10.666 3.165 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.978 -11.313 4.827 1.00 0.00 N ATOM 0 H ASN A 23 1.791 -8.844 1.924 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.623 -8.118 3.140 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.220 -10.170 1.827 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.863 -10.769 3.067 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.754 -11.711 5.357 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.030 -11.356 5.201 1.00 0.00 H new ATOM 332 N GLU A 24 1.693 -9.055 5.299 1.00 0.00 N ATOM 333 CA GLU A 24 2.098 -8.873 6.676 1.00 0.00 C ATOM 334 C GLU A 24 1.958 -7.401 7.060 1.00 0.00 C ATOM 335 O GLU A 24 1.292 -7.091 8.043 1.00 0.00 O ATOM 336 CB GLU A 24 3.526 -9.397 6.886 1.00 0.00 C ATOM 337 CG GLU A 24 4.007 -8.986 8.279 1.00 0.00 C ATOM 338 CD GLU A 24 5.323 -9.615 8.699 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.924 -10.342 7.884 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.696 -9.323 9.858 1.00 0.00 O ATOM 0 H GLU A 24 2.378 -9.541 4.721 1.00 0.00 H new ATOM 0 HA GLU A 24 1.448 -9.451 7.332 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.548 -10.482 6.785 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.191 -8.993 6.123 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.111 -7.901 8.309 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.242 -9.253 9.008 1.00 0.00 H new ATOM 345 N LEU A 25 2.557 -6.489 6.293 1.00 0.00 N ATOM 346 CA LEU A 25 2.556 -5.069 6.606 1.00 0.00 C ATOM 347 C LEU A 25 1.122 -4.557 6.772 1.00 0.00 C ATOM 348 O LEU A 25 0.829 -3.817 7.709 1.00 0.00 O ATOM 349 CB LEU A 25 3.336 -4.307 5.525 1.00 0.00 C ATOM 350 CG LEU A 25 3.609 -2.866 5.959 1.00 0.00 C ATOM 351 CD1 LEU A 25 5.003 -2.425 5.506 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.545 -1.936 5.370 1.00 0.00 C ATOM 0 H LEU A 25 3.057 -6.721 5.435 1.00 0.00 H new ATOM 0 HA LEU A 25 3.058 -4.898 7.558 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.279 -4.815 5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.770 -4.309 4.594 1.00 0.00 H new ATOM 0 HG LEU A 25 3.567 -2.813 7.047 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.180 -1.397 5.823 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.754 -3.077 5.952 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.069 -2.486 4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.744 -0.911 5.682 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.572 -1.995 4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.560 -2.239 5.726 1.00 0.00 H new ATOM 363 N CYS A 26 0.217 -4.968 5.885 1.00 0.00 N ATOM 364 CA CYS A 26 -1.193 -4.614 5.943 1.00 0.00 C ATOM 365 C CYS A 26 -1.760 -5.023 7.301 1.00 0.00 C ATOM 366 O CYS A 26 -2.274 -4.176 8.030 1.00 0.00 O ATOM 367 CB CYS A 26 -1.957 -5.261 4.781 1.00 0.00 C ATOM 368 SG CYS A 26 -1.393 -4.783 3.129 1.00 0.00 S ATOM 0 H CYS A 26 0.451 -5.567 5.093 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.308 -3.535 5.837 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.880 -6.344 4.875 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.013 -5.007 4.875 1.00 0.00 H new ATOM 372 N THR A 27 -1.615 -6.296 7.679 1.00 0.00 N ATOM 373 CA THR A 27 -2.110 -6.777 8.972 1.00 0.00 C ATOM 374 C THR A 27 -1.461 -6.044 10.151 1.00 0.00 C ATOM 375 O THR A 27 -2.113 -5.774 11.157 1.00 0.00 O ATOM 376 CB THR A 27 -1.980 -8.304 9.070 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.647 -8.748 8.950 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.836 -8.985 8.000 1.00 0.00 C ATOM 0 H THR A 27 -1.160 -7.010 7.110 1.00 0.00 H new ATOM 0 HA THR A 27 -3.172 -6.541 9.034 1.00 0.00 H new ATOM 0 HB THR A 27 -2.333 -8.579 10.064 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.098 -8.035 8.562 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.731 -10.067 8.085 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.881 -8.709 8.140 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.506 -8.665 7.012 1.00 0.00 H new ATOM 386 N LYS A 28 -0.183 -5.696 10.015 1.00 0.00 N ATOM 387 CA LYS A 28 0.613 -4.981 10.983 1.00 0.00 C ATOM 388 C LYS A 28 0.178 -3.513 11.087 1.00 0.00 C ATOM 389 O LYS A 28 0.341 -2.913 12.145 1.00 0.00 O ATOM 390 CB LYS A 28 2.069 -5.130 10.515 1.00 0.00 C ATOM 391 CG LYS A 28 2.703 -6.494 10.837 1.00 0.00 C ATOM 392 CD LYS A 28 3.100 -6.615 12.317 1.00 0.00 C ATOM 393 CE LYS A 28 3.732 -7.976 12.653 1.00 0.00 C ATOM 394 NZ LYS A 28 5.052 -8.187 12.018 1.00 0.00 N ATOM 0 H LYS A 28 0.346 -5.924 9.173 1.00 0.00 H new ATOM 0 HA LYS A 28 0.489 -5.384 11.988 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.110 -4.969 9.438 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.669 -4.346 10.977 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.000 -7.288 10.585 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.585 -6.639 10.213 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.804 -5.821 12.566 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.217 -6.465 12.939 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.840 -8.060 13.734 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.055 -8.770 12.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.650 -8.763 12.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.926 -8.679 11.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.509 -7.267 11.853 1.00 0.00 H new ATOM 404 N ASN A 29 -0.353 -2.923 10.008 1.00 0.00 N ATOM 405 CA ASN A 29 -0.760 -1.517 9.990 1.00 0.00 C ATOM 406 C ASN A 29 -2.207 -1.395 10.453 1.00 0.00 C ATOM 407 O ASN A 29 -2.518 -0.581 11.316 1.00 0.00 O ATOM 408 CB ASN A 29 -0.592 -0.906 8.587 1.00 0.00 C ATOM 409 CG ASN A 29 0.835 -0.428 8.332 1.00 0.00 C ATOM 410 OD1 ASN A 29 1.077 0.745 8.061 1.00 0.00 O ATOM 411 ND2 ASN A 29 1.802 -1.332 8.407 1.00 0.00 N ATOM 0 H ASN A 29 -0.511 -3.409 9.125 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.116 -0.963 10.672 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.865 -1.647 7.835 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.280 -0.068 8.473 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.770 -1.059 8.238 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.578 -2.301 8.634 1.00 0.00 H new ATOM 417 N GLY A 30 -3.089 -2.193 9.850 1.00 0.00 N ATOM 418 CA GLY A 30 -4.518 -2.187 10.116 1.00 0.00 C ATOM 419 C GLY A 30 -5.295 -2.361 8.814 1.00 0.00 C ATOM 420 O GLY A 30 -6.153 -1.546 8.490 1.00 0.00 O ATOM 0 H GLY A 30 -2.816 -2.878 9.145 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.770 -2.990 10.809 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.802 -1.251 10.596 1.00 0.00 H new ATOM 424 N ALA A 31 -4.987 -3.425 8.070 1.00 0.00 N ATOM 425 CA ALA A 31 -5.714 -3.845 6.880 1.00 0.00 C ATOM 426 C ALA A 31 -5.775 -5.370 6.891 1.00 0.00 C ATOM 427 O ALA A 31 -4.907 -6.004 7.484 1.00 0.00 O ATOM 428 CB ALA A 31 -5.002 -3.318 5.636 1.00 0.00 C ATOM 0 H ALA A 31 -4.199 -4.034 8.290 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.728 -3.444 6.869 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.546 -3.632 4.745 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.963 -2.229 5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.988 -3.716 5.601 1.00 0.00 H new ATOM 434 N LYS A 32 -6.799 -5.975 6.284 1.00 0.00 N ATOM 435 CA LYS A 32 -7.075 -7.387 6.526 1.00 0.00 C ATOM 436 C LYS A 32 -6.025 -8.290 5.875 1.00 0.00 C ATOM 437 O LYS A 32 -5.718 -9.361 6.397 1.00 0.00 O ATOM 438 CB LYS A 32 -8.524 -7.756 6.149 1.00 0.00 C ATOM 439 CG LYS A 32 -8.736 -8.115 4.669 1.00 0.00 C ATOM 440 CD LYS A 32 -10.191 -8.378 4.228 1.00 0.00 C ATOM 441 CE LYS A 32 -11.104 -9.082 5.245 1.00 0.00 C ATOM 442 NZ LYS A 32 -11.563 -8.180 6.324 1.00 0.00 N ATOM 0 H LYS A 32 -7.438 -5.517 5.634 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.992 -7.565 7.598 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.840 -8.601 6.762 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.174 -6.918 6.401 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.336 -7.304 4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.145 -9.003 4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.646 -7.422 3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.168 -8.979 3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.971 -9.491 4.726 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.569 -9.924 5.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.578 -8.331 6.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.032 -8.382 7.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.403 -7.192 6.042 1.00 0.00 H new ATOM 452 N SER A 33 -5.509 -7.890 4.709 1.00 0.00 N ATOM 453 CA SER A 33 -4.599 -8.677 3.886 1.00 0.00 C ATOM 454 C SER A 33 -3.960 -7.727 2.868 1.00 0.00 C ATOM 455 O SER A 33 -4.337 -6.554 2.833 1.00 0.00 O ATOM 456 CB SER A 33 -5.372 -9.806 3.179 1.00 0.00 C ATOM 457 OG SER A 33 -6.054 -10.652 4.081 1.00 0.00 O ATOM 0 H SER A 33 -5.723 -6.979 4.303 1.00 0.00 H new ATOM 0 HA SER A 33 -3.825 -9.143 4.496 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.090 -9.369 2.485 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.676 -10.400 2.586 1.00 0.00 H new ATOM 0 HG SER A 33 -5.711 -10.508 4.988 1.00 0.00 H new ATOM 462 N GLY A 34 -3.039 -8.213 2.025 1.00 0.00 N ATOM 463 CA GLY A 34 -2.376 -7.398 1.013 1.00 0.00 C ATOM 464 C GLY A 34 -2.005 -8.185 -0.237 1.00 0.00 C ATOM 465 O GLY A 34 -2.131 -9.407 -0.282 1.00 0.00 O ATOM 0 H GLY A 34 -2.736 -9.187 2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.030 -6.572 0.734 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.474 -6.960 1.441 1.00 0.00 H new ATOM 469 N SER A 35 -1.587 -7.466 -1.281 1.00 0.00 N ATOM 470 CA SER A 35 -0.962 -8.023 -2.474 1.00 0.00 C ATOM 471 C SER A 35 -0.089 -6.915 -3.048 1.00 0.00 C ATOM 472 O SER A 35 -0.497 -5.760 -2.972 1.00 0.00 O ATOM 473 CB SER A 35 -2.017 -8.441 -3.508 1.00 0.00 C ATOM 474 OG SER A 35 -3.160 -8.965 -2.862 1.00 0.00 O ATOM 0 H SER A 35 -1.679 -6.451 -1.317 1.00 0.00 H new ATOM 0 HA SER A 35 -0.385 -8.914 -2.227 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.298 -7.582 -4.118 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.598 -9.188 -4.183 1.00 0.00 H new ATOM 0 HG SER A 35 -3.825 -9.226 -3.533 1.00 0.00 H new ATOM 479 N CYS A 36 1.083 -7.233 -3.601 1.00 0.00 N ATOM 480 CA CYS A 36 2.007 -6.217 -4.093 1.00 0.00 C ATOM 481 C CYS A 36 2.249 -6.360 -5.597 1.00 0.00 C ATOM 482 O CYS A 36 3.222 -6.998 -5.998 1.00 0.00 O ATOM 483 CB CYS A 36 3.312 -6.289 -3.311 1.00 0.00 C ATOM 484 SG CYS A 36 4.496 -5.023 -3.792 1.00 0.00 S ATOM 0 H CYS A 36 1.413 -8.191 -3.718 1.00 0.00 H new ATOM 0 HA CYS A 36 1.560 -5.235 -3.938 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.097 -6.191 -2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.761 -7.272 -3.456 1.00 0.00 H new ATOM 488 N PRO A 37 1.366 -5.818 -6.451 1.00 0.00 N ATOM 489 CA PRO A 37 1.570 -5.861 -7.888 1.00 0.00 C ATOM 490 C PRO A 37 2.805 -5.050 -8.298 1.00 0.00 C ATOM 491 O PRO A 37 3.136 -4.037 -7.676 1.00 0.00 O ATOM 492 CB PRO A 37 0.286 -5.306 -8.512 1.00 0.00 C ATOM 493 CG PRO A 37 -0.286 -4.416 -7.411 1.00 0.00 C ATOM 494 CD PRO A 37 0.105 -5.163 -6.136 1.00 0.00 C ATOM 0 HA PRO A 37 1.761 -6.876 -8.235 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.493 -4.739 -9.420 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.406 -6.103 -8.784 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.140 -3.413 -7.439 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.367 -4.306 -7.500 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.216 -4.477 -5.296 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.657 -5.890 -5.856 1.00 0.00 H new ATOM 499 N TYR A 38 3.454 -5.520 -9.370 1.00 0.00 N ATOM 500 CA TYR A 38 4.525 -4.853 -10.097 1.00 0.00 C ATOM 501 C TYR A 38 3.966 -4.307 -11.408 1.00 0.00 C ATOM 502 O TYR A 38 2.883 -4.709 -11.828 1.00 0.00 O ATOM 503 CB TYR A 38 5.636 -5.856 -10.427 1.00 0.00 C ATOM 504 CG TYR A 38 6.555 -6.198 -9.276 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.174 -7.148 -8.313 1.00 0.00 C ATOM 506 CD2 TYR A 38 7.823 -5.595 -9.204 1.00 0.00 C ATOM 507 CE1 TYR A 38 7.075 -7.524 -7.302 1.00 0.00 C ATOM 508 CE2 TYR A 38 8.722 -5.966 -8.190 1.00 0.00 C ATOM 509 CZ TYR A 38 8.357 -6.947 -7.253 1.00 0.00 C ATOM 510 OH TYR A 38 9.220 -7.278 -6.251 1.00 0.00 O ATOM 0 H TYR A 38 3.227 -6.430 -9.772 1.00 0.00 H new ATOM 0 HA TYR A 38 4.927 -4.047 -9.483 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.178 -6.775 -10.791 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.236 -5.454 -11.243 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.189 -7.589 -8.350 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.106 -4.846 -9.929 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.783 -8.256 -6.563 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.693 -5.497 -8.131 1.00 0.00 H new ATOM 0 HH TYR A 38 9.317 -6.519 -5.639 1.00 0.00 H new ATOM 519 N LEU A 39 4.756 -3.435 -12.048 1.00 0.00 N ATOM 520 CA LEU A 39 4.465 -2.685 -13.269 1.00 0.00 C ATOM 521 C LEU A 39 2.975 -2.635 -13.641 1.00 0.00 C ATOM 522 O LEU A 39 2.577 -3.084 -14.714 1.00 0.00 O ATOM 523 CB LEU A 39 5.390 -3.137 -14.413 1.00 0.00 C ATOM 524 CG LEU A 39 5.453 -4.663 -14.624 1.00 0.00 C ATOM 525 CD1 LEU A 39 5.044 -5.028 -16.055 1.00 0.00 C ATOM 526 CD2 LEU A 39 6.874 -5.178 -14.363 1.00 0.00 C ATOM 0 H LEU A 39 5.689 -3.221 -11.694 1.00 0.00 H new ATOM 0 HA LEU A 39 4.694 -1.639 -13.066 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.056 -2.669 -15.339 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.397 -2.769 -14.215 1.00 0.00 H new ATOM 0 HG LEU A 39 4.761 -5.128 -13.922 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.095 -6.109 -16.183 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.025 -4.688 -16.240 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.721 -4.546 -16.761 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.904 -6.257 -14.516 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.568 -4.695 -15.051 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.161 -4.949 -13.337 1.00 0.00 H new ATOM 537 N GLY A 40 2.166 -2.056 -12.748 1.00 0.00 N ATOM 538 CA GLY A 40 0.720 -1.978 -12.878 1.00 0.00 C ATOM 539 C GLY A 40 0.196 -0.622 -12.408 1.00 0.00 C ATOM 540 O GLY A 40 0.848 0.402 -12.615 1.00 0.00 O ATOM 0 H GLY A 40 2.515 -1.619 -11.895 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.436 -2.140 -13.918 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.256 -2.773 -12.294 1.00 0.00 H new ATOM 544 N GLU A 41 -0.984 -0.627 -11.777 1.00 0.00 N ATOM 545 CA GLU A 41 -1.795 0.543 -11.457 1.00 0.00 C ATOM 546 C GLU A 41 -0.982 1.728 -10.928 1.00 0.00 C ATOM 547 O GLU A 41 -1.126 2.849 -11.412 1.00 0.00 O ATOM 548 CB GLU A 41 -2.867 0.157 -10.432 1.00 0.00 C ATOM 549 CG GLU A 41 -3.746 -1.021 -10.875 1.00 0.00 C ATOM 550 CD GLU A 41 -4.855 -1.262 -9.863 1.00 0.00 C ATOM 551 OE1 GLU A 41 -4.487 -1.475 -8.686 1.00 0.00 O ATOM 552 OE2 GLU A 41 -6.031 -1.214 -10.275 1.00 0.00 O ATOM 0 H GLU A 41 -1.417 -1.495 -11.461 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.250 0.872 -12.391 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.382 -0.097 -9.490 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.502 1.022 -10.240 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.177 -0.814 -11.854 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.137 -1.919 -10.978 1.00 0.00 H new ATOM 557 N HIS A 42 -0.170 1.499 -9.893 1.00 0.00 N ATOM 558 CA HIS A 42 0.721 2.506 -9.320 1.00 0.00 C ATOM 559 C HIS A 42 2.157 1.989 -9.406 1.00 0.00 C ATOM 560 O HIS A 42 2.912 2.004 -8.435 1.00 0.00 O ATOM 561 CB HIS A 42 0.271 2.862 -7.895 1.00 0.00 C ATOM 562 CG HIS A 42 -1.056 3.586 -7.839 1.00 0.00 C ATOM 563 ND1 HIS A 42 -1.836 3.961 -8.911 1.00 0.00 N ATOM 564 CD2 HIS A 42 -1.703 3.993 -6.703 1.00 0.00 C ATOM 565 CE1 HIS A 42 -2.939 4.554 -8.427 1.00 0.00 C ATOM 566 NE2 HIS A 42 -2.901 4.606 -7.087 1.00 0.00 N ATOM 0 H HIS A 42 -0.114 0.595 -9.424 1.00 0.00 H new ATOM 0 HA HIS A 42 0.678 3.439 -9.882 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.201 1.947 -7.307 1.00 0.00 H new ATOM 0 HB3 HIS A 42 1.034 3.484 -7.427 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.615 3.814 -9.896 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.351 3.864 -5.690 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.746 4.937 -9.033 1.00 0.00 H new ATOM 573 N LYS A 43 2.520 1.529 -10.605 1.00 0.00 N ATOM 574 CA LYS A 43 3.797 0.928 -10.935 1.00 0.00 C ATOM 575 C LYS A 43 4.053 -0.305 -10.066 1.00 0.00 C ATOM 576 O LYS A 43 3.722 -1.409 -10.482 1.00 0.00 O ATOM 577 CB LYS A 43 4.922 1.976 -10.921 1.00 0.00 C ATOM 578 CG LYS A 43 6.212 1.427 -11.545 1.00 0.00 C ATOM 579 CD LYS A 43 7.265 2.537 -11.655 1.00 0.00 C ATOM 580 CE LYS A 43 8.541 2.003 -12.322 1.00 0.00 C ATOM 581 NZ LYS A 43 9.569 3.054 -12.487 1.00 0.00 N ATOM 0 H LYS A 43 1.893 1.572 -11.408 1.00 0.00 H new ATOM 0 HA LYS A 43 3.774 0.558 -11.960 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.601 2.863 -11.468 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.117 2.288 -9.895 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.598 0.609 -10.937 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.001 1.018 -12.533 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.866 3.369 -12.235 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.500 2.923 -10.663 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.949 1.190 -11.722 1.00 0.00 H new ATOM 0 HE3 LYS A 43 8.291 1.586 -13.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.412 2.647 -12.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.191 3.819 -13.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.828 3.435 -11.555 1.00 0.00 H new ATOM 591 N PHE A 44 4.648 -0.134 -8.887 1.00 0.00 N ATOM 592 CA PHE A 44 5.055 -1.217 -8.001 1.00 0.00 C ATOM 593 C PHE A 44 4.715 -0.769 -6.586 1.00 0.00 C ATOM 594 O PHE A 44 5.296 0.208 -6.114 1.00 0.00 O ATOM 595 CB PHE A 44 6.558 -1.479 -8.189 1.00 0.00 C ATOM 596 CG PHE A 44 7.213 -2.439 -7.210 1.00 0.00 C ATOM 597 CD1 PHE A 44 6.536 -3.583 -6.747 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.540 -2.209 -6.799 1.00 0.00 C ATOM 599 CE1 PHE A 44 7.150 -4.433 -5.815 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.156 -3.065 -5.870 1.00 0.00 C ATOM 601 CZ PHE A 44 8.455 -4.172 -5.370 1.00 0.00 C ATOM 0 H PHE A 44 4.865 0.790 -8.513 1.00 0.00 H new ATOM 0 HA PHE A 44 4.541 -2.154 -8.216 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.712 -1.864 -9.197 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.080 -0.524 -8.129 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.543 -3.806 -7.109 1.00 0.00 H new ATOM 0 HD2 PHE A 44 9.088 -1.369 -7.200 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.616 -5.293 -5.438 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.167 -2.871 -5.542 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.919 -4.823 -4.643 1.00 0.00 H new ATOM 610 N ALA A 45 3.730 -1.407 -5.946 1.00 0.00 N ATOM 611 CA ALA A 45 3.144 -0.861 -4.726 1.00 0.00 C ATOM 612 C ALA A 45 2.321 -1.919 -3.992 1.00 0.00 C ATOM 613 O ALA A 45 1.925 -2.912 -4.592 1.00 0.00 O ATOM 614 CB ALA A 45 2.283 0.355 -5.091 1.00 0.00 C ATOM 0 H ALA A 45 3.327 -2.293 -6.251 1.00 0.00 H new ATOM 0 HA ALA A 45 3.940 -0.549 -4.050 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.840 0.772 -4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.905 1.110 -5.571 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.492 0.048 -5.775 1.00 0.00 H new ATOM 620 N CYS A 46 2.073 -1.702 -2.694 1.00 0.00 N ATOM 621 CA CYS A 46 1.391 -2.638 -1.801 1.00 0.00 C ATOM 622 C CYS A 46 -0.102 -2.307 -1.694 1.00 0.00 C ATOM 623 O CYS A 46 -0.487 -1.369 -0.993 1.00 0.00 O ATOM 624 CB CYS A 46 2.071 -2.613 -0.427 1.00 0.00 C ATOM 625 SG CYS A 46 1.218 -3.539 0.874 1.00 0.00 S ATOM 0 H CYS A 46 2.352 -0.841 -2.224 1.00 0.00 H new ATOM 0 HA CYS A 46 1.465 -3.645 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.080 -3.011 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.169 -1.576 -0.107 1.00 0.00 H new ATOM 629 N TYR A 47 -0.934 -3.066 -2.414 1.00 0.00 N ATOM 630 CA TYR A 47 -2.386 -2.951 -2.409 1.00 0.00 C ATOM 631 C TYR A 47 -2.952 -3.713 -1.207 1.00 0.00 C ATOM 632 O TYR A 47 -3.172 -4.931 -1.270 1.00 0.00 O ATOM 633 CB TYR A 47 -2.971 -3.455 -3.738 1.00 0.00 C ATOM 634 CG TYR A 47 -4.408 -3.027 -3.982 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.704 -1.666 -4.177 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.442 -3.977 -4.085 1.00 0.00 C ATOM 637 CE1 TYR A 47 -6.019 -1.257 -4.449 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.768 -3.561 -4.298 1.00 0.00 C ATOM 639 CZ TYR A 47 -7.060 -2.199 -4.460 1.00 0.00 C ATOM 640 OH TYR A 47 -8.354 -1.788 -4.564 1.00 0.00 O ATOM 0 H TYR A 47 -0.598 -3.801 -3.036 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.672 -1.904 -2.313 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.350 -3.092 -4.557 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.919 -4.544 -3.757 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.915 -0.931 -4.117 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.216 -5.030 -4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.230 -0.217 -4.650 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.563 -4.291 -4.337 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.520 -1.064 -3.925 1.00 0.00 H new ATOM 649 N CYS A 48 -3.181 -2.991 -0.110 1.00 0.00 N ATOM 650 CA CYS A 48 -3.797 -3.533 1.090 1.00 0.00 C ATOM 651 C CYS A 48 -5.302 -3.601 0.888 1.00 0.00 C ATOM 652 O CYS A 48 -5.854 -2.847 0.086 1.00 0.00 O ATOM 653 CB CYS A 48 -3.474 -2.684 2.320 1.00 0.00 C ATOM 654 SG CYS A 48 -1.781 -2.752 2.943 1.00 0.00 S ATOM 0 H CYS A 48 -2.939 -2.003 -0.034 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.396 -4.531 1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.707 -1.645 2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.143 -2.986 3.125 1.00 0.00 H new ATOM 658 N LYS A 49 -5.959 -4.504 1.616 1.00 0.00 N ATOM 659 CA LYS A 49 -7.404 -4.655 1.591 1.00 0.00 C ATOM 660 C LYS A 49 -7.985 -4.302 2.949 1.00 0.00 C ATOM 661 O LYS A 49 -7.354 -4.552 3.977 1.00 0.00 O ATOM 662 CB LYS A 49 -7.838 -6.070 1.194 1.00 0.00 C ATOM 663 CG LYS A 49 -7.311 -6.498 -0.181 1.00 0.00 C ATOM 664 CD LYS A 49 -6.033 -7.299 0.048 1.00 0.00 C ATOM 665 CE LYS A 49 -5.443 -7.950 -1.197 1.00 0.00 C ATOM 666 NZ LYS A 49 -4.768 -6.987 -2.087 1.00 0.00 N ATOM 0 H LYS A 49 -5.492 -5.157 2.246 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.786 -3.972 0.832 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.487 -6.776 1.947 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.927 -6.122 1.191 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.053 -7.101 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.111 -5.626 -0.804 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.283 -6.639 0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.238 -8.077 0.783 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.731 -8.718 -0.896 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.238 -8.451 -1.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.164 -7.501 -2.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.481 -6.439 -2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.183 -6.341 -1.520 1.00 0.00 H new ATOM 676 N ASP A 50 -9.200 -3.766 2.937 1.00 0.00 N ATOM 677 CA ASP A 50 -9.927 -3.355 4.136 1.00 0.00 C ATOM 678 C ASP A 50 -9.149 -2.259 4.879 1.00 0.00 C ATOM 679 O ASP A 50 -8.948 -2.324 6.090 1.00 0.00 O ATOM 680 CB ASP A 50 -10.179 -4.592 5.013 1.00 0.00 C ATOM 681 CG ASP A 50 -11.469 -4.541 5.813 1.00 0.00 C ATOM 682 OD1 ASP A 50 -11.958 -3.430 6.086 1.00 0.00 O ATOM 683 OD2 ASP A 50 -11.942 -5.657 6.134 1.00 0.00 O ATOM 0 H ASP A 50 -9.720 -3.601 2.075 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.893 -2.927 3.867 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.195 -5.477 4.376 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -9.343 -4.710 5.702 1.00 0.00 H new ATOM 687 N LEU A 51 -8.667 -1.255 4.142 1.00 0.00 N ATOM 688 CA LEU A 51 -8.010 -0.095 4.733 1.00 0.00 C ATOM 689 C LEU A 51 -9.111 0.816 5.292 1.00 0.00 C ATOM 690 O LEU A 51 -9.904 1.318 4.496 1.00 0.00 O ATOM 691 CB LEU A 51 -7.179 0.659 3.677 1.00 0.00 C ATOM 692 CG LEU A 51 -5.737 0.148 3.511 1.00 0.00 C ATOM 693 CD1 LEU A 51 -5.137 0.772 2.248 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.835 0.509 4.700 1.00 0.00 C ATOM 0 H LEU A 51 -8.723 -1.227 3.124 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.327 -0.408 5.523 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.688 0.589 2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.148 1.715 3.945 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.784 -0.939 3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.114 0.418 2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.733 0.485 1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.136 1.858 2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.831 0.122 4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.793 1.593 4.809 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.240 0.069 5.611 1.00 0.00 H new ATOM 705 N PRO A 52 -9.188 1.049 6.616 1.00 0.00 N ATOM 706 CA PRO A 52 -10.260 1.829 7.219 1.00 0.00 C ATOM 707 C PRO A 52 -10.245 3.246 6.645 1.00 0.00 C ATOM 708 O PRO A 52 -9.254 3.953 6.801 1.00 0.00 O ATOM 709 CB PRO A 52 -10.007 1.798 8.729 1.00 0.00 C ATOM 710 CG PRO A 52 -8.507 1.527 8.839 1.00 0.00 C ATOM 711 CD PRO A 52 -8.231 0.636 7.629 1.00 0.00 C ATOM 0 HA PRO A 52 -11.250 1.426 7.005 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.279 2.743 9.200 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.592 1.018 9.217 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.926 2.449 8.803 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.254 1.028 9.774 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.207 0.760 7.276 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.356 -0.417 7.881 1.00 0.00 H new ATOM 716 N ASP A 53 -11.328 3.631 5.958 1.00 0.00 N ATOM 717 CA ASP A 53 -11.361 4.695 4.959 1.00 0.00 C ATOM 718 C ASP A 53 -10.638 5.993 5.362 1.00 0.00 C ATOM 719 O ASP A 53 -9.968 6.614 4.538 1.00 0.00 O ATOM 720 CB ASP A 53 -12.813 4.944 4.530 1.00 0.00 C ATOM 721 CG ASP A 53 -12.856 5.858 3.317 1.00 0.00 C ATOM 722 OD1 ASP A 53 -12.722 5.342 2.183 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.843 7.087 3.513 1.00 0.00 O ATOM 0 H ASP A 53 -12.238 3.190 6.091 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.781 4.341 4.107 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -13.298 3.996 4.297 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.370 5.393 5.352 1.00 0.00 H new ATOM 727 N ASN A 54 -10.725 6.396 6.631 1.00 0.00 N ATOM 728 CA ASN A 54 -10.025 7.568 7.155 1.00 0.00 C ATOM 729 C ASN A 54 -8.549 7.645 6.721 1.00 0.00 C ATOM 730 O ASN A 54 -8.033 8.729 6.463 1.00 0.00 O ATOM 731 CB ASN A 54 -10.120 7.576 8.682 1.00 0.00 C ATOM 732 CG ASN A 54 -9.435 8.798 9.272 1.00 0.00 C ATOM 733 OD1 ASN A 54 -9.935 9.912 9.164 1.00 0.00 O ATOM 734 ND2 ASN A 54 -8.300 8.603 9.929 1.00 0.00 N ATOM 0 H ASN A 54 -11.289 5.913 7.330 1.00 0.00 H new ATOM 0 HA ASN A 54 -10.516 8.446 6.734 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -11.167 7.563 8.983 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -9.662 6.671 9.082 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -7.819 9.392 10.361 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -7.908 7.664 10.002 1.00 0.00 H new ATOM 740 N VAL A 55 -7.855 6.505 6.671 1.00 0.00 N ATOM 741 CA VAL A 55 -6.448 6.435 6.292 1.00 0.00 C ATOM 742 C VAL A 55 -6.251 6.934 4.848 1.00 0.00 C ATOM 743 O VAL A 55 -7.054 6.597 3.974 1.00 0.00 O ATOM 744 CB VAL A 55 -5.953 4.986 6.490 1.00 0.00 C ATOM 745 CG1 VAL A 55 -6.431 4.033 5.388 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.427 4.896 6.586 1.00 0.00 C ATOM 0 H VAL A 55 -8.262 5.597 6.896 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.852 7.090 6.927 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.393 4.674 7.437 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.050 3.031 5.584 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -7.521 4.011 5.373 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.062 4.379 4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.132 3.856 6.725 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.981 5.280 5.668 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.080 5.488 7.433 1.00 0.00 H new ATOM 756 N PRO A 56 -5.204 7.720 4.551 1.00 0.00 N ATOM 757 CA PRO A 56 -4.925 8.141 3.188 1.00 0.00 C ATOM 758 C PRO A 56 -4.520 6.948 2.314 1.00 0.00 C ATOM 759 O PRO A 56 -4.007 5.944 2.805 1.00 0.00 O ATOM 760 CB PRO A 56 -3.801 9.176 3.299 1.00 0.00 C ATOM 761 CG PRO A 56 -3.078 8.771 4.583 1.00 0.00 C ATOM 762 CD PRO A 56 -4.217 8.267 5.469 1.00 0.00 C ATOM 0 HA PRO A 56 -5.805 8.569 2.707 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.137 9.143 2.435 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.193 10.191 3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.334 7.996 4.401 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.556 9.614 5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.866 7.507 6.167 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.640 9.076 6.065 1.00 0.00 H new ATOM 767 N ILE A 57 -4.745 7.083 1.005 1.00 0.00 N ATOM 768 CA ILE A 57 -4.313 6.154 -0.031 1.00 0.00 C ATOM 769 C ILE A 57 -3.121 6.766 -0.763 1.00 0.00 C ATOM 770 O ILE A 57 -2.963 7.986 -0.781 1.00 0.00 O ATOM 771 CB ILE A 57 -5.474 5.842 -0.997 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.854 6.951 -2.002 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.708 5.363 -0.221 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.326 8.285 -1.411 1.00 0.00 C ATOM 0 H ILE A 57 -5.256 7.880 0.626 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.009 5.207 0.416 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.084 5.044 -1.628 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -4.989 7.147 -2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -6.643 6.568 -2.649 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.516 5.148 -0.920 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.460 4.459 0.336 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.026 6.141 0.473 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.562 8.978 -2.219 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -7.216 8.119 -0.804 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.536 8.707 -0.790 1.00 0.00 H new ATOM 785 N ARG A 58 -2.295 5.928 -1.388 1.00 0.00 N ATOM 786 CA ARG A 58 -1.218 6.379 -2.249 1.00 0.00 C ATOM 787 C ARG A 58 -1.853 6.973 -3.512 1.00 0.00 C ATOM 788 O ARG A 58 -2.182 6.229 -4.430 1.00 0.00 O ATOM 789 CB ARG A 58 -0.281 5.194 -2.555 1.00 0.00 C ATOM 790 CG ARG A 58 1.148 5.614 -2.915 1.00 0.00 C ATOM 791 CD ARG A 58 1.237 6.466 -4.187 1.00 0.00 C ATOM 792 NE ARG A 58 2.598 6.980 -4.384 1.00 0.00 N ATOM 793 CZ ARG A 58 2.977 7.830 -5.349 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.096 8.283 -6.239 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.238 8.259 -5.417 1.00 0.00 N ATOM 0 H ARG A 58 -2.360 4.913 -1.307 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.609 7.148 -1.773 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.249 4.535 -1.688 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.699 4.616 -3.379 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.573 6.174 -2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.759 4.720 -3.043 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.942 5.869 -5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.536 7.298 -4.121 1.00 0.00 H new ATOM 0 HE ARG A 58 3.316 6.664 -3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.122 7.984 -6.191 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.395 8.929 -6.969 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.923 7.940 -4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.518 8.906 -6.155 1.00 0.00 H new ATOM 806 N VAL A 59 -2.032 8.296 -3.590 1.00 0.00 N ATOM 807 CA VAL A 59 -2.653 8.887 -4.776 1.00 0.00 C ATOM 808 C VAL A 59 -1.684 8.784 -5.960 1.00 0.00 C ATOM 809 O VAL A 59 -0.468 8.781 -5.738 1.00 0.00 O ATOM 810 CB VAL A 59 -3.127 10.334 -4.523 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.176 10.370 -3.407 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.006 11.329 -4.201 1.00 0.00 C ATOM 0 H VAL A 59 -1.763 8.962 -2.865 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.555 8.325 -5.019 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.559 10.658 -5.470 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.498 11.398 -3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.034 9.763 -3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.743 9.975 -2.488 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.433 12.318 -4.039 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.482 11.008 -3.301 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.305 11.369 -5.034 1.00 0.00 H new ATOM 822 N PRO A 60 -2.157 8.712 -7.215 1.00 0.00 N ATOM 823 CA PRO A 60 -1.293 8.646 -8.387 1.00 0.00 C ATOM 824 C PRO A 60 -0.633 10.006 -8.669 1.00 0.00 C ATOM 825 O PRO A 60 -0.907 10.645 -9.681 1.00 0.00 O ATOM 826 CB PRO A 60 -2.204 8.169 -9.526 1.00 0.00 C ATOM 827 CG PRO A 60 -3.576 8.705 -9.121 1.00 0.00 C ATOM 828 CD PRO A 60 -3.555 8.571 -7.598 1.00 0.00 C ATOM 0 HA PRO A 60 -0.455 7.962 -8.253 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.885 8.565 -10.490 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.205 7.082 -9.613 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.715 9.740 -9.434 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.384 8.126 -9.567 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.170 9.338 -7.128 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.953 7.606 -7.283 1.00 0.00 H new ATOM 833 N GLY A 61 0.259 10.445 -7.777 1.00 0.00 N ATOM 834 CA GLY A 61 1.038 11.662 -7.936 1.00 0.00 C ATOM 835 C GLY A 61 2.316 11.597 -7.097 1.00 0.00 C ATOM 836 O GLY A 61 3.053 10.607 -7.172 1.00 0.00 O ATOM 0 H GLY A 61 0.459 9.949 -6.908 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.293 11.802 -8.986 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.442 12.524 -7.635 1.00 0.00 H new ATOM 840 N LYS A 62 2.554 12.645 -6.300 1.00 0.00 N ATOM 841 CA LYS A 62 3.772 12.882 -5.529 1.00 0.00 C ATOM 842 C LYS A 62 4.138 11.727 -4.587 1.00 0.00 C ATOM 843 O LYS A 62 3.357 10.805 -4.376 1.00 0.00 O ATOM 844 CB LYS A 62 3.584 14.149 -4.675 1.00 0.00 C ATOM 845 CG LYS A 62 3.383 15.447 -5.469 1.00 0.00 C ATOM 846 CD LYS A 62 3.278 16.608 -4.466 1.00 0.00 C ATOM 847 CE LYS A 62 3.104 17.957 -5.179 1.00 0.00 C ATOM 848 NZ LYS A 62 3.015 19.078 -4.220 1.00 0.00 N ATOM 0 H LYS A 62 1.865 13.386 -6.171 1.00 0.00 H new ATOM 0 HA LYS A 62 4.581 12.986 -6.252 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.723 14.004 -4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.456 14.267 -4.031 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.217 15.608 -6.152 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.480 15.386 -6.077 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.434 16.437 -3.798 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.174 16.636 -3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.944 18.122 -5.854 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.203 17.931 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.898 19.971 -4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.199 18.934 -3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.885 19.119 -3.652 1.00 0.00 H new ATOM 858 N CYS A 63 5.315 11.827 -3.970 1.00 0.00 N ATOM 859 CA CYS A 63 5.705 11.155 -2.735 1.00 0.00 C ATOM 860 C CYS A 63 6.825 12.017 -2.158 1.00 0.00 C ATOM 861 O CYS A 63 7.621 12.538 -2.938 1.00 0.00 O ATOM 862 CB CYS A 63 6.203 9.726 -3.013 1.00 0.00 C ATOM 863 SG CYS A 63 7.665 9.149 -2.095 1.00 0.00 S ATOM 0 H CYS A 63 6.063 12.413 -4.341 1.00 0.00 H new ATOM 0 HA CYS A 63 4.867 11.053 -2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.383 9.038 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.423 9.648 -4.078 1.00 0.00 H new ATOM 867 N HIS A 64 6.873 12.229 -0.840 1.00 0.00 N ATOM 868 CA HIS A 64 7.978 12.958 -0.224 1.00 0.00 C ATOM 869 C HIS A 64 8.110 12.573 1.242 1.00 0.00 C ATOM 870 O HIS A 64 7.146 12.093 1.830 1.00 0.00 O ATOM 871 CB HIS A 64 7.793 14.472 -0.393 1.00 0.00 C ATOM 872 CG HIS A 64 6.363 14.935 -0.274 1.00 0.00 C ATOM 873 ND1 HIS A 64 5.627 15.067 0.881 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.533 15.213 -1.326 1.00 0.00 C ATOM 875 CE1 HIS A 64 4.386 15.443 0.524 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.278 15.545 -0.813 1.00 0.00 N ATOM 0 H HIS A 64 6.162 11.907 -0.184 1.00 0.00 H new ATOM 0 HA HIS A 64 8.904 12.684 -0.729 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.394 14.986 0.357 1.00 0.00 H new ATOM 0 HB3 HIS A 64 8.179 14.768 -1.368 1.00 0.00 H new ATOM 0 HD2 HIS A 64 5.802 15.181 -2.371 1.00 0.00 H new ATOM 0 HE1 HIS A 64 3.582 15.637 1.219 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.448 15.811 -1.344 1.00 0.00 H new