USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=10 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 84 GLN : amide:sc= 0.746 K(o=1.4,f=0.83) USER MOD Set 1.2: A 121 THR OG1 : rot -130:sc= 0.653 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 177:sc= 1.21 (180deg=1.21) USER MOD Single : A 85 TYR OH : rot -167:sc= 1.29 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.43 K(o=1.4,f=-6.9!) USER MOD Single : A 89 HIS : no HD1:sc= -0.0472 X(o=-0.047,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0199 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.34 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 177:sc= 1.21 (180deg=1.15) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ -138:sc= 1.24 (180deg=0.0485) USER MOD Single : A 118 SER OG : rot 75:sc= 1.21 USER MOD Single : A 125 HIS : no HE2:sc= 0.656 K(o=0.66,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 5.109 0.040 -0.232 1.00 1.00 N ATOM 2 CA ALA A 79 4.849 0.904 -1.422 1.00 1.00 C ATOM 3 C ALA A 79 5.570 2.264 -1.298 1.00 1.00 C ATOM 4 O ALA A 79 6.209 2.542 -0.283 1.00 1.00 O ATOM 5 CB ALA A 79 3.325 1.068 -1.647 1.00 1.00 C ATOM 0 HA ALA A 79 5.262 0.413 -2.303 1.00 1.00 H new ATOM 0 HB1 ALA A 79 3.152 1.700 -2.518 1.00 1.00 H new ATOM 0 HB2 ALA A 79 2.874 0.090 -1.814 1.00 1.00 H new ATOM 0 HB3 ALA A 79 2.875 1.530 -0.768 1.00 1.00 H new ATOM 11 N ARG A 80 5.462 3.136 -2.317 1.00 1.00 N ATOM 12 CA ARG A 80 6.146 4.455 -2.386 1.00 1.00 C ATOM 13 C ARG A 80 5.496 5.582 -1.555 1.00 1.00 C ATOM 14 O ARG A 80 5.998 6.708 -1.546 1.00 1.00 O ATOM 15 CB ARG A 80 6.335 4.863 -3.853 1.00 1.00 C ATOM 16 CG ARG A 80 7.219 3.843 -4.591 1.00 1.00 C ATOM 17 CD ARG A 80 7.604 4.311 -6.000 1.00 1.00 C ATOM 18 NE ARG A 80 6.443 4.373 -6.913 1.00 1.00 N ATOM 19 CZ ARG A 80 6.442 4.812 -8.160 1.00 1.00 C ATOM 20 NH1 ARG A 80 7.521 5.273 -8.729 1.00 1.00 N ATOM 21 NH2 ARG A 80 5.346 4.801 -8.862 1.00 1.00 N ATOM 0 H ARG A 80 4.886 2.946 -3.137 1.00 1.00 H new ATOM 0 HA ARG A 80 7.117 4.315 -1.910 1.00 1.00 H new ATOM 0 HB2 ARG A 80 5.364 4.933 -4.344 1.00 1.00 H new ATOM 0 HB3 ARG A 80 6.791 5.852 -3.905 1.00 1.00 H new ATOM 0 HG2 ARG A 80 8.124 3.665 -4.011 1.00 1.00 H new ATOM 0 HG3 ARG A 80 6.691 2.892 -4.659 1.00 1.00 H new ATOM 0 HD2 ARG A 80 8.067 5.296 -5.938 1.00 1.00 H new ATOM 0 HD3 ARG A 80 8.351 3.633 -6.413 1.00 1.00 H new ATOM 0 HE ARG A 80 5.551 4.043 -6.543 1.00 1.00 H new ATOM 0 HH11 ARG A 80 8.399 5.302 -8.210 1.00 1.00 H new ATOM 0 HH12 ARG A 80 7.487 5.604 -9.693 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.480 4.452 -8.451 1.00 1.00 H new ATOM 0 HH22 ARG A 80 5.353 5.141 -9.824 1.00 1.00 H new ATOM 35 N LYS A 81 4.389 5.288 -0.859 1.00 1.00 N ATOM 36 CA LYS A 81 3.691 6.188 0.082 1.00 1.00 C ATOM 37 C LYS A 81 4.619 6.782 1.155 1.00 1.00 C ATOM 38 O LYS A 81 5.591 6.163 1.586 1.00 1.00 O ATOM 39 CB LYS A 81 2.509 5.451 0.743 1.00 1.00 C ATOM 40 CG LYS A 81 1.324 5.275 -0.221 1.00 1.00 C ATOM 41 CD LYS A 81 0.135 4.597 0.482 1.00 1.00 C ATOM 42 CE LYS A 81 -1.143 4.567 -0.379 1.00 1.00 C ATOM 43 NZ LYS A 81 -1.045 3.640 -1.546 1.00 1.00 N ATOM 0 H LYS A 81 3.933 4.379 -0.937 1.00 1.00 H new ATOM 0 HA LYS A 81 3.320 7.028 -0.505 1.00 1.00 H new ATOM 0 HB2 LYS A 81 2.841 4.473 1.091 1.00 1.00 H new ATOM 0 HB3 LYS A 81 2.181 6.007 1.621 1.00 1.00 H new ATOM 0 HG2 LYS A 81 1.017 6.247 -0.606 1.00 1.00 H new ATOM 0 HG3 LYS A 81 1.634 4.676 -1.078 1.00 1.00 H new ATOM 0 HD2 LYS A 81 0.411 3.576 0.746 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -0.075 5.122 1.414 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -1.986 4.268 0.244 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -1.354 5.574 -0.740 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -1.934 3.665 -2.085 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -0.260 3.937 -2.160 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -0.872 2.672 -1.207 1.00 1.00 H new ATOM 57 N VAL A 82 4.271 7.988 1.609 1.00 1.00 N ATOM 58 CA VAL A 82 5.024 8.741 2.631 1.00 1.00 C ATOM 59 C VAL A 82 4.801 8.157 4.027 1.00 1.00 C ATOM 60 O VAL A 82 3.658 7.931 4.432 1.00 1.00 O ATOM 61 CB VAL A 82 4.606 10.231 2.636 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.281 11.041 3.756 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.971 10.902 1.310 1.00 1.00 C ATOM 0 H VAL A 82 3.444 8.483 1.275 1.00 1.00 H new ATOM 0 HA VAL A 82 6.081 8.660 2.376 1.00 1.00 H new ATOM 0 HB VAL A 82 3.528 10.228 2.797 1.00 1.00 H new ATOM 0 HG11 VAL A 82 4.948 12.078 3.707 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.011 10.619 4.724 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.363 11.002 3.632 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.668 11.949 1.336 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.048 10.840 1.155 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.457 10.396 0.493 1.00 1.00 H new ATOM 73 N LYS A 83 5.889 7.984 4.785 1.00 1.00 N ATOM 74 CA LYS A 83 5.880 7.669 6.214 1.00 1.00 C ATOM 75 C LYS A 83 6.268 8.935 6.978 1.00 1.00 C ATOM 76 O LYS A 83 7.348 9.495 6.788 1.00 1.00 O ATOM 77 CB LYS A 83 6.863 6.531 6.555 1.00 1.00 C ATOM 78 CG LYS A 83 6.301 5.138 6.245 1.00 1.00 C ATOM 79 CD LYS A 83 7.303 4.047 6.660 1.00 1.00 C ATOM 80 CE LYS A 83 6.664 2.653 6.610 1.00 1.00 C ATOM 81 NZ LYS A 83 7.664 1.577 6.868 1.00 1.00 N ATOM 0 H LYS A 83 6.832 8.063 4.405 1.00 1.00 H new ATOM 0 HA LYS A 83 4.884 7.330 6.498 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.787 6.677 5.995 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.120 6.586 7.613 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.358 4.994 6.773 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.085 5.055 5.180 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.169 4.076 5.999 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.665 4.247 7.669 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.865 2.592 7.349 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.206 2.498 5.633 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.186 0.653 6.876 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.385 1.587 6.119 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.119 1.740 7.789 1.00 1.00 H new ATOM 95 N GLN A 84 5.355 9.394 7.821 1.00 1.00 N ATOM 96 CA GLN A 84 5.582 10.437 8.815 1.00 1.00 C ATOM 97 C GLN A 84 6.128 9.757 10.077 1.00 1.00 C ATOM 98 O GLN A 84 5.721 8.645 10.404 1.00 1.00 O ATOM 99 CB GLN A 84 4.233 11.131 9.071 1.00 1.00 C ATOM 100 CG GLN A 84 4.197 12.078 10.281 1.00 1.00 C ATOM 101 CD GLN A 84 2.792 12.625 10.514 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.511 13.803 10.333 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.853 11.794 10.924 1.00 1.00 N ATOM 0 H GLN A 84 4.399 9.038 7.833 1.00 1.00 H new ATOM 0 HA GLN A 84 6.301 11.188 8.488 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.960 11.697 8.180 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.470 10.365 9.208 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.535 11.548 11.171 1.00 1.00 H new ATOM 0 HG3 GLN A 84 4.889 12.904 10.120 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.074 10.810 11.078 1.00 1.00 H new ATOM 0 HE22 GLN A 84 0.906 12.135 11.087 1.00 1.00 H new ATOM 112 N TYR A 85 7.014 10.432 10.801 1.00 1.00 N ATOM 113 CA TYR A 85 7.567 9.973 12.077 1.00 1.00 C ATOM 114 C TYR A 85 7.586 11.134 13.073 1.00 1.00 C ATOM 115 O TYR A 85 7.765 12.286 12.676 1.00 1.00 O ATOM 116 CB TYR A 85 9.003 9.450 11.884 1.00 1.00 C ATOM 117 CG TYR A 85 9.194 8.269 10.950 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.272 8.470 9.557 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.403 6.983 11.483 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.556 7.387 8.706 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.710 5.900 10.638 1.00 1.00 C ATOM 122 CZ TYR A 85 9.791 6.101 9.242 1.00 1.00 C ATOM 123 OH TYR A 85 10.109 5.080 8.407 1.00 1.00 O ATOM 0 H TYR A 85 7.380 11.339 10.511 1.00 1.00 H new ATOM 0 HA TYR A 85 6.942 9.165 12.458 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.615 10.273 11.516 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.396 9.173 12.862 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.114 9.455 9.144 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.327 6.826 12.549 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.595 7.539 7.637 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.883 4.919 11.055 1.00 1.00 H new ATOM 0 HH TYR A 85 10.038 4.229 8.889 1.00 1.00 H new ATOM 133 N LYS A 86 7.483 10.821 14.368 1.00 1.00 N ATOM 134 CA LYS A 86 7.611 11.766 15.491 1.00 1.00 C ATOM 135 C LYS A 86 8.584 11.198 16.520 1.00 1.00 C ATOM 136 O LYS A 86 8.601 9.991 16.730 1.00 1.00 O ATOM 137 CB LYS A 86 6.216 12.003 16.099 1.00 1.00 C ATOM 138 CG LYS A 86 6.214 13.008 17.263 1.00 1.00 C ATOM 139 CD LYS A 86 4.781 13.345 17.704 1.00 1.00 C ATOM 140 CE LYS A 86 4.804 14.362 18.855 1.00 1.00 C ATOM 141 NZ LYS A 86 3.427 14.718 19.301 1.00 1.00 N ATOM 0 H LYS A 86 7.301 9.867 14.679 1.00 1.00 H new ATOM 0 HA LYS A 86 8.006 12.723 15.149 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.545 12.362 15.319 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.816 11.052 16.450 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.769 12.594 18.105 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.728 13.920 16.960 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.220 13.751 16.862 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.268 12.437 18.022 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.364 13.949 19.695 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.328 15.263 18.535 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.481 15.406 20.079 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.901 15.134 18.506 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.936 13.862 19.630 1.00 1.00 H new ATOM 155 N ASN A 87 9.357 12.058 17.182 1.00 1.00 N ATOM 156 CA ASN A 87 10.376 11.659 18.154 1.00 1.00 C ATOM 157 C ASN A 87 10.067 12.199 19.566 1.00 1.00 C ATOM 158 O ASN A 87 10.461 13.321 19.892 1.00 1.00 O ATOM 159 CB ASN A 87 11.762 12.080 17.634 1.00 1.00 C ATOM 160 CG ASN A 87 12.902 11.565 18.498 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.737 11.165 19.643 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.097 11.521 17.966 1.00 1.00 N ATOM 0 H ASN A 87 9.292 13.068 17.056 1.00 1.00 H new ATOM 0 HA ASN A 87 10.371 10.574 18.259 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.890 11.711 16.616 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.811 13.168 17.587 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.882 11.155 18.505 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.243 11.852 17.012 1.00 1.00 H new ATOM 169 N PRO A 88 9.387 11.418 20.433 1.00 1.00 N ATOM 170 CA PRO A 88 9.121 11.773 21.834 1.00 1.00 C ATOM 171 C PRO A 88 10.320 12.276 22.659 1.00 1.00 C ATOM 172 O PRO A 88 10.124 13.034 23.613 1.00 1.00 O ATOM 173 CB PRO A 88 8.536 10.503 22.461 1.00 1.00 C ATOM 174 CG PRO A 88 7.833 9.822 21.290 1.00 1.00 C ATOM 175 CD PRO A 88 8.738 10.152 20.108 1.00 1.00 C ATOM 0 HA PRO A 88 8.452 12.634 21.844 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.314 9.869 22.886 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.840 10.737 23.267 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.745 8.746 21.443 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.824 10.208 21.146 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.476 9.365 19.951 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.161 10.236 19.187 1.00 1.00 H new ATOM 183 N HIS A 89 11.557 11.878 22.315 1.00 1.00 N ATOM 184 CA HIS A 89 12.777 12.279 23.039 1.00 1.00 C ATOM 185 C HIS A 89 13.266 13.702 22.703 1.00 1.00 C ATOM 186 O HIS A 89 14.048 14.262 23.473 1.00 1.00 O ATOM 187 CB HIS A 89 13.890 11.243 22.791 1.00 1.00 C ATOM 188 CG HIS A 89 13.473 9.839 23.151 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.403 9.312 24.429 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.059 8.872 22.276 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.954 8.046 24.333 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.741 7.754 23.032 1.00 1.00 N ATOM 0 H HIS A 89 11.740 11.265 21.521 1.00 1.00 H new ATOM 0 HA HIS A 89 12.519 12.305 24.098 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.180 11.273 21.741 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.770 11.516 23.373 1.00 1.00 H new ATOM 0 HD2 HIS A 89 12.993 8.962 21.202 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.791 7.373 25.162 1.00 1.00 H new ATOM 0 HE2 HIS A 89 12.404 6.863 22.668 1.00 1.00 H new ATOM 201 N THR A 90 12.801 14.294 21.596 1.00 1.00 N ATOM 202 CA THR A 90 13.247 15.619 21.105 1.00 1.00 C ATOM 203 C THR A 90 12.105 16.583 20.741 1.00 1.00 C ATOM 204 O THR A 90 12.314 17.797 20.707 1.00 1.00 O ATOM 205 CB THR A 90 14.143 15.465 19.869 1.00 1.00 C ATOM 206 OG1 THR A 90 13.377 14.981 18.786 1.00 1.00 O ATOM 207 CG2 THR A 90 15.287 14.472 20.074 1.00 1.00 C ATOM 0 H THR A 90 12.092 13.865 21.001 1.00 1.00 H new ATOM 0 HA THR A 90 13.790 16.053 21.945 1.00 1.00 H new ATOM 0 HB THR A 90 14.562 16.453 19.678 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.950 14.885 17.997 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.882 14.410 19.163 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.917 14.808 20.897 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.878 13.489 20.308 1.00 1.00 H new ATOM 215 N GLY A 91 10.904 16.058 20.476 1.00 1.00 N ATOM 216 CA GLY A 91 9.723 16.806 20.033 1.00 1.00 C ATOM 217 C GLY A 91 9.593 16.932 18.507 1.00 1.00 C ATOM 218 O GLY A 91 8.590 17.462 18.026 1.00 1.00 O ATOM 0 H GLY A 91 10.721 15.059 20.568 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.830 16.318 20.423 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.756 17.805 20.467 1.00 1.00 H new ATOM 222 N GLU A 92 10.586 16.473 17.738 1.00 1.00 N ATOM 223 CA GLU A 92 10.607 16.576 16.273 1.00 1.00 C ATOM 224 C GLU A 92 9.573 15.708 15.544 1.00 1.00 C ATOM 225 O GLU A 92 9.182 14.638 16.007 1.00 1.00 O ATOM 226 CB GLU A 92 11.998 16.202 15.741 1.00 1.00 C ATOM 227 CG GLU A 92 12.832 17.451 15.532 1.00 1.00 C ATOM 228 CD GLU A 92 14.311 17.123 15.237 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.046 16.710 16.170 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.756 17.301 14.075 1.00 1.00 O ATOM 0 H GLU A 92 11.411 16.012 18.121 1.00 1.00 H new ATOM 0 HA GLU A 92 10.350 17.615 16.065 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.497 15.536 16.445 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.902 15.659 14.801 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.418 18.028 14.705 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.771 18.079 16.421 1.00 1.00 H new ATOM 237 N VAL A 93 9.232 16.142 14.327 1.00 1.00 N ATOM 238 CA VAL A 93 8.430 15.429 13.325 1.00 1.00 C ATOM 239 C VAL A 93 9.117 15.542 11.959 1.00 1.00 C ATOM 240 O VAL A 93 9.621 16.609 11.601 1.00 1.00 O ATOM 241 CB VAL A 93 7.029 16.051 13.239 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.105 15.287 12.279 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.358 16.133 14.610 1.00 1.00 C ATOM 0 H VAL A 93 9.527 17.059 13.993 1.00 1.00 H new ATOM 0 HA VAL A 93 8.341 14.381 13.612 1.00 1.00 H new ATOM 0 HB VAL A 93 7.181 17.058 12.850 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.127 15.768 12.255 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.536 15.292 11.278 1.00 1.00 H new ATOM 0 HG13 VAL A 93 5.995 14.258 12.622 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.369 16.579 14.505 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.262 15.131 15.028 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.964 16.748 15.276 1.00 1.00 H new ATOM 253 N ILE A 94 9.104 14.455 11.186 1.00 1.00 N ATOM 254 CA ILE A 94 9.665 14.352 9.832 1.00 1.00 C ATOM 255 C ILE A 94 8.768 13.492 8.934 1.00 1.00 C ATOM 256 O ILE A 94 7.931 12.725 9.399 1.00 1.00 O ATOM 257 CB ILE A 94 11.116 13.795 9.848 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.187 12.398 10.501 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.071 14.802 10.507 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.572 11.743 10.469 1.00 1.00 C ATOM 0 H ILE A 94 8.683 13.580 11.499 1.00 1.00 H new ATOM 0 HA ILE A 94 9.705 15.361 9.421 1.00 1.00 H new ATOM 0 HB ILE A 94 11.442 13.662 8.816 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.864 12.481 11.539 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.478 11.741 9.998 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.083 14.396 10.510 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.057 15.737 9.947 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.752 14.988 11.532 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.524 10.766 10.950 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.894 11.622 9.435 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.285 12.374 11.000 1.00 1.00 H new ATOM 272 N GLU A 95 8.997 13.590 7.630 1.00 1.00 N ATOM 273 CA GLU A 95 8.329 12.830 6.566 1.00 1.00 C ATOM 274 C GLU A 95 9.336 12.399 5.484 1.00 1.00 C ATOM 275 O GLU A 95 10.209 13.170 5.081 1.00 1.00 O ATOM 276 CB GLU A 95 7.243 13.702 5.914 1.00 1.00 C ATOM 277 CG GLU A 95 5.985 13.884 6.771 1.00 1.00 C ATOM 278 CD GLU A 95 5.071 14.976 6.173 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.650 14.861 4.996 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.771 15.969 6.882 1.00 1.00 O ATOM 0 H GLU A 95 9.693 14.237 7.260 1.00 1.00 H new ATOM 0 HA GLU A 95 7.884 11.940 7.011 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.664 14.683 5.694 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.958 13.256 4.961 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.441 12.941 6.833 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.268 14.156 7.788 1.00 1.00 H new ATOM 287 N THR A 96 9.204 11.161 5.000 1.00 1.00 N ATOM 288 CA THR A 96 10.013 10.572 3.913 1.00 1.00 C ATOM 289 C THR A 96 9.219 9.509 3.145 1.00 1.00 C ATOM 290 O THR A 96 8.282 8.924 3.682 1.00 1.00 O ATOM 291 CB THR A 96 11.334 10.004 4.477 1.00 1.00 C ATOM 292 OG1 THR A 96 11.985 9.230 3.492 1.00 1.00 O ATOM 293 CG2 THR A 96 11.158 9.097 5.695 1.00 1.00 C ATOM 0 H THR A 96 8.506 10.512 5.364 1.00 1.00 H new ATOM 0 HA THR A 96 10.263 11.358 3.201 1.00 1.00 H new ATOM 0 HB THR A 96 11.910 10.879 4.778 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.823 8.875 3.856 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.133 8.741 6.028 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.682 9.657 6.500 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.533 8.245 5.427 1.00 1.00 H new ATOM 301 N LYS A 97 9.585 9.223 1.888 1.00 1.00 N ATOM 302 CA LYS A 97 9.027 8.111 1.084 1.00 1.00 C ATOM 303 C LYS A 97 9.729 6.761 1.325 1.00 1.00 C ATOM 304 O LYS A 97 9.321 5.751 0.753 1.00 1.00 O ATOM 305 CB LYS A 97 9.056 8.491 -0.408 1.00 1.00 C ATOM 306 CG LYS A 97 8.081 9.641 -0.714 1.00 1.00 C ATOM 307 CD LYS A 97 8.066 9.974 -2.213 1.00 1.00 C ATOM 308 CE LYS A 97 7.096 11.136 -2.484 1.00 1.00 C ATOM 309 NZ LYS A 97 7.060 11.501 -3.928 1.00 1.00 N ATOM 0 H LYS A 97 10.289 9.764 1.386 1.00 1.00 H new ATOM 0 HA LYS A 97 7.997 7.964 1.410 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.067 8.784 -0.691 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.796 7.621 -1.012 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.077 9.366 -0.390 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.368 10.525 -0.145 1.00 1.00 H new ATOM 0 HD2 LYS A 97 9.069 10.242 -2.544 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.765 9.097 -2.786 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.095 10.858 -2.154 1.00 1.00 H new ATOM 0 HE3 LYS A 97 7.396 12.004 -1.897 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.395 12.288 -4.071 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.010 11.790 -4.237 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.750 10.680 -4.486 1.00 1.00 H new ATOM 323 N GLY A 98 10.778 6.735 2.158 1.00 1.00 N ATOM 324 CA GLY A 98 11.517 5.520 2.544 1.00 1.00 C ATOM 325 C GLY A 98 12.986 5.482 2.091 1.00 1.00 C ATOM 326 O GLY A 98 13.668 4.482 2.327 1.00 1.00 O ATOM 0 H GLY A 98 11.148 7.579 2.595 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.484 5.422 3.629 1.00 1.00 H new ATOM 0 HA3 GLY A 98 11.002 4.653 2.130 1.00 1.00 H new ATOM 330 N GLY A 99 13.482 6.543 1.439 1.00 1.00 N ATOM 331 CA GLY A 99 14.888 6.690 1.044 1.00 1.00 C ATOM 332 C GLY A 99 15.832 6.980 2.218 1.00 1.00 C ATOM 333 O GLY A 99 15.409 7.098 3.371 1.00 1.00 O ATOM 0 H GLY A 99 12.905 7.338 1.166 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.213 5.777 0.545 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.969 7.497 0.316 1.00 1.00 H new ATOM 337 N ASN A 100 17.132 7.105 1.927 1.00 1.00 N ATOM 338 CA ASN A 100 18.178 7.411 2.913 1.00 1.00 C ATOM 339 C ASN A 100 18.054 8.853 3.467 1.00 1.00 C ATOM 340 O ASN A 100 18.726 9.778 3.006 1.00 1.00 O ATOM 341 CB ASN A 100 19.558 7.123 2.277 1.00 1.00 C ATOM 342 CG ASN A 100 20.719 7.321 3.244 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.572 7.308 4.460 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.918 7.510 2.737 1.00 1.00 N ATOM 0 H ASN A 100 17.495 6.994 0.980 1.00 1.00 H new ATOM 0 HA ASN A 100 18.057 6.767 3.784 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.573 6.098 1.907 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.697 7.775 1.415 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.718 7.644 3.356 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.048 7.522 1.725 1.00 1.00 H new ATOM 351 N HIS A 101 17.196 9.035 4.476 1.00 1.00 N ATOM 352 CA HIS A 101 16.928 10.314 5.154 1.00 1.00 C ATOM 353 C HIS A 101 17.732 10.374 6.459 1.00 1.00 C ATOM 354 O HIS A 101 17.269 9.879 7.485 1.00 1.00 O ATOM 355 CB HIS A 101 15.400 10.448 5.347 1.00 1.00 C ATOM 356 CG HIS A 101 14.966 11.835 5.762 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.779 12.288 7.057 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.706 12.878 4.918 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.457 13.600 7.002 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.398 13.974 5.706 1.00 1.00 N ATOM 0 H HIS A 101 16.646 8.267 4.860 1.00 1.00 H new ATOM 0 HA HIS A 101 17.253 11.169 4.561 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.899 10.182 4.416 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.072 9.732 6.101 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.735 12.852 3.839 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.277 14.241 7.852 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.166 14.907 5.365 1.00 1.00 H new ATOM 369 N LYS A 102 18.932 10.969 6.436 1.00 1.00 N ATOM 370 CA LYS A 102 19.952 10.937 7.521 1.00 1.00 C ATOM 371 C LYS A 102 19.393 11.154 8.935 1.00 1.00 C ATOM 372 O LYS A 102 19.723 10.396 9.840 1.00 1.00 O ATOM 373 CB LYS A 102 21.073 11.946 7.166 1.00 1.00 C ATOM 374 CG LYS A 102 22.495 11.602 7.656 1.00 1.00 C ATOM 375 CD LYS A 102 22.625 11.220 9.139 1.00 1.00 C ATOM 376 CE LYS A 102 24.084 11.261 9.624 1.00 1.00 C ATOM 377 NZ LYS A 102 24.478 12.623 10.086 1.00 1.00 N ATOM 0 H LYS A 102 19.243 11.512 5.631 1.00 1.00 H new ATOM 0 HA LYS A 102 20.356 9.926 7.567 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.103 12.053 6.082 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.798 12.918 7.575 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.875 10.776 7.054 1.00 1.00 H new ATOM 0 HG3 LYS A 102 23.141 12.459 7.465 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.024 11.901 9.742 1.00 1.00 H new ATOM 0 HD3 LYS A 102 22.221 10.219 9.291 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.216 10.549 10.439 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.744 10.947 8.816 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.451 12.597 10.452 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.425 13.289 9.289 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 23.833 12.934 10.840 1.00 1.00 H new ATOM 391 N THR A 103 18.482 12.108 9.119 1.00 1.00 N ATOM 392 CA THR A 103 17.822 12.388 10.416 1.00 1.00 C ATOM 393 C THR A 103 17.083 11.166 10.987 1.00 1.00 C ATOM 394 O THR A 103 17.182 10.889 12.178 1.00 1.00 O ATOM 395 CB THR A 103 16.859 13.582 10.272 1.00 1.00 C ATOM 396 OG1 THR A 103 17.544 14.660 9.667 1.00 1.00 O ATOM 397 CG2 THR A 103 16.293 14.084 11.599 1.00 1.00 C ATOM 0 H THR A 103 18.170 12.723 8.368 1.00 1.00 H new ATOM 0 HA THR A 103 18.609 12.637 11.128 1.00 1.00 H new ATOM 0 HB THR A 103 16.024 13.225 9.669 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.935 15.422 9.571 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.624 14.925 11.415 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.740 13.281 12.086 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.110 14.405 12.245 1.00 1.00 H new ATOM 405 N LEU A 104 16.414 10.377 10.135 1.00 1.00 N ATOM 406 CA LEU A 104 15.755 9.128 10.538 1.00 1.00 C ATOM 407 C LEU A 104 16.812 8.078 10.896 1.00 1.00 C ATOM 408 O LEU A 104 16.686 7.419 11.919 1.00 1.00 O ATOM 409 CB LEU A 104 14.849 8.631 9.387 1.00 1.00 C ATOM 410 CG LEU A 104 13.963 7.432 9.779 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.812 7.858 10.686 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.373 6.765 8.537 1.00 1.00 C ATOM 0 H LEU A 104 16.315 10.589 9.142 1.00 1.00 H new ATOM 0 HA LEU A 104 15.135 9.303 11.418 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.212 9.451 9.056 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.473 8.350 8.539 1.00 1.00 H new ATOM 0 HG LEU A 104 14.603 6.730 10.314 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.209 6.987 10.942 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.212 8.303 11.597 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.192 8.589 10.168 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.751 5.922 8.838 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.766 7.487 7.990 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.180 6.411 7.896 1.00 1.00 H new ATOM 424 N LYS A 105 17.882 7.951 10.097 1.00 1.00 N ATOM 425 CA LYS A 105 19.002 7.033 10.378 1.00 1.00 C ATOM 426 C LYS A 105 19.625 7.287 11.746 1.00 1.00 C ATOM 427 O LYS A 105 19.822 6.351 12.516 1.00 1.00 O ATOM 428 CB LYS A 105 20.058 7.165 9.273 1.00 1.00 C ATOM 429 CG LYS A 105 20.959 5.925 9.190 1.00 1.00 C ATOM 430 CD LYS A 105 22.009 6.083 8.078 1.00 1.00 C ATOM 431 CE LYS A 105 23.016 4.920 8.030 1.00 1.00 C ATOM 432 NZ LYS A 105 22.413 3.645 7.539 1.00 1.00 N ATOM 0 H LYS A 105 17.998 8.483 9.234 1.00 1.00 H new ATOM 0 HA LYS A 105 18.610 6.016 10.394 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.563 7.318 8.314 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.671 8.047 9.460 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.457 5.768 10.147 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.351 5.041 8.999 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.502 6.157 7.116 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.549 7.018 8.227 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.849 5.194 7.383 1.00 1.00 H new ATOM 0 HE3 LYS A 105 23.426 4.761 9.027 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 23.138 2.899 7.529 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 21.636 3.363 8.170 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 22.045 3.783 6.576 1.00 1.00 H new ATOM 446 N GLU A 106 19.847 8.560 12.076 1.00 1.00 N ATOM 447 CA GLU A 106 20.283 8.953 13.413 1.00 1.00 C ATOM 448 C GLU A 106 19.301 8.501 14.492 1.00 1.00 C ATOM 449 O GLU A 106 19.709 7.911 15.484 1.00 1.00 O ATOM 450 CB GLU A 106 20.524 10.469 13.502 1.00 1.00 C ATOM 451 CG GLU A 106 21.948 10.793 13.052 1.00 1.00 C ATOM 452 CD GLU A 106 22.301 12.285 13.219 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.240 12.800 14.364 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.699 12.933 12.218 1.00 1.00 O ATOM 0 H GLU A 106 19.730 9.340 11.429 1.00 1.00 H new ATOM 0 HA GLU A 106 21.230 8.445 13.596 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.806 10.998 12.876 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.369 10.812 14.525 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.652 10.191 13.627 1.00 1.00 H new ATOM 0 HG3 GLU A 106 22.067 10.511 12.006 1.00 1.00 H new ATOM 461 N TRP A 107 17.999 8.698 14.285 1.00 1.00 N ATOM 462 CA TRP A 107 16.978 8.247 15.237 1.00 1.00 C ATOM 463 C TRP A 107 16.980 6.719 15.412 1.00 1.00 C ATOM 464 O TRP A 107 16.913 6.235 16.544 1.00 1.00 O ATOM 465 CB TRP A 107 15.588 8.777 14.837 1.00 1.00 C ATOM 466 CG TRP A 107 15.392 10.269 14.838 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.333 11.207 15.109 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.173 11.023 14.526 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.791 12.469 15.000 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.470 12.415 14.625 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.846 10.684 14.170 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.521 13.411 14.380 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.870 11.682 13.953 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.207 13.046 14.055 1.00 1.00 C ATOM 0 H TRP A 107 17.623 9.169 13.462 1.00 1.00 H new ATOM 0 HA TRP A 107 17.229 8.666 16.211 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.361 8.408 13.837 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.853 8.340 15.513 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.359 10.995 15.372 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.304 13.333 15.175 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.575 9.644 14.062 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.797 14.453 14.441 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.858 11.397 13.707 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.458 13.805 13.884 1.00 1.00 H new ATOM 485 N LYS A 108 17.124 5.950 14.322 1.00 1.00 N ATOM 486 CA LYS A 108 17.201 4.472 14.346 1.00 1.00 C ATOM 487 C LYS A 108 18.435 4.008 15.124 1.00 1.00 C ATOM 488 O LYS A 108 18.343 3.087 15.931 1.00 1.00 O ATOM 489 CB LYS A 108 17.190 3.899 12.910 1.00 1.00 C ATOM 490 CG LYS A 108 15.879 4.201 12.155 1.00 1.00 C ATOM 491 CD LYS A 108 15.905 3.788 10.671 1.00 1.00 C ATOM 492 CE LYS A 108 15.180 2.452 10.441 1.00 1.00 C ATOM 493 NZ LYS A 108 15.198 2.041 9.005 1.00 1.00 N ATOM 0 H LYS A 108 17.192 6.339 13.382 1.00 1.00 H new ATOM 0 HA LYS A 108 16.320 4.089 14.861 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.029 4.314 12.352 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.339 2.820 12.953 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.058 3.684 12.652 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.670 5.269 12.221 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.435 4.566 10.068 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.938 3.704 10.334 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.651 1.676 11.045 1.00 1.00 H new ATOM 0 HE3 LYS A 108 14.148 2.538 10.780 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.698 1.135 8.897 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.726 2.768 8.430 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 16.182 1.933 8.687 1.00 1.00 H new ATOM 507 N ALA A 109 19.560 4.694 14.959 1.00 1.00 N ATOM 508 CA ALA A 109 20.794 4.416 15.695 1.00 1.00 C ATOM 509 C ALA A 109 20.695 4.788 17.193 1.00 1.00 C ATOM 510 O ALA A 109 21.206 4.061 18.050 1.00 1.00 O ATOM 511 CB ALA A 109 21.936 5.177 15.009 1.00 1.00 C ATOM 0 H ALA A 109 19.645 5.470 14.302 1.00 1.00 H new ATOM 0 HA ALA A 109 20.983 3.343 15.674 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.870 4.987 15.539 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.029 4.840 13.977 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.722 6.246 15.024 1.00 1.00 H new ATOM 517 N LYS A 110 20.030 5.908 17.511 1.00 1.00 N ATOM 518 CA LYS A 110 19.931 6.468 18.879 1.00 1.00 C ATOM 519 C LYS A 110 18.868 5.797 19.761 1.00 1.00 C ATOM 520 O LYS A 110 19.086 5.663 20.969 1.00 1.00 O ATOM 521 CB LYS A 110 19.672 7.982 18.794 1.00 1.00 C ATOM 522 CG LYS A 110 20.900 8.759 18.292 1.00 1.00 C ATOM 523 CD LYS A 110 20.551 10.222 17.982 1.00 1.00 C ATOM 524 CE LYS A 110 21.706 10.900 17.233 1.00 1.00 C ATOM 525 NZ LYS A 110 21.442 12.346 16.980 1.00 1.00 N ATOM 0 H LYS A 110 19.534 6.465 16.816 1.00 1.00 H new ATOM 0 HA LYS A 110 20.885 6.265 19.365 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.830 8.167 18.126 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.387 8.355 19.778 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.687 8.723 19.045 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.294 8.280 17.396 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.643 10.266 17.380 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.346 10.758 18.909 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.623 10.796 17.813 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.869 10.391 16.283 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.743 12.590 16.015 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.425 12.537 17.084 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 21.974 12.921 17.664 1.00 1.00 H new ATOM 539 N TRP A 111 17.756 5.339 19.173 1.00 1.00 N ATOM 540 CA TRP A 111 16.578 4.825 19.903 1.00 1.00 C ATOM 541 C TRP A 111 16.082 3.442 19.446 1.00 1.00 C ATOM 542 O TRP A 111 15.216 2.857 20.099 1.00 1.00 O ATOM 543 CB TRP A 111 15.463 5.884 19.863 1.00 1.00 C ATOM 544 CG TRP A 111 15.834 7.134 20.609 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.996 7.212 21.952 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.228 8.446 20.095 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.473 8.462 22.298 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.668 9.251 21.190 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.293 9.024 18.811 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.179 10.547 21.012 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.813 10.320 18.622 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.250 11.085 19.716 1.00 1.00 C ATOM 0 H TRP A 111 17.642 5.312 18.160 1.00 1.00 H new ATOM 0 HA TRP A 111 16.893 4.652 20.932 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.241 6.135 18.826 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.552 5.465 20.291 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.784 6.415 22.649 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.657 8.761 23.256 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.938 8.464 17.958 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.514 11.124 21.862 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.876 10.730 17.625 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.638 12.081 19.562 1.00 1.00 H new ATOM 563 N GLY A 112 16.664 2.887 18.379 1.00 1.00 N ATOM 564 CA GLY A 112 16.398 1.540 17.863 1.00 1.00 C ATOM 565 C GLY A 112 15.499 1.571 16.621 1.00 1.00 C ATOM 566 O GLY A 112 14.452 2.222 16.648 1.00 1.00 O ATOM 0 H GLY A 112 17.363 3.385 17.828 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.341 1.053 17.616 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.923 0.941 18.640 1.00 1.00 H new ATOM 570 N PRO A 113 15.839 0.858 15.531 1.00 1.00 N ATOM 571 CA PRO A 113 15.061 0.889 14.291 1.00 1.00 C ATOM 572 C PRO A 113 13.626 0.372 14.461 1.00 1.00 C ATOM 573 O PRO A 113 12.708 0.914 13.854 1.00 1.00 O ATOM 574 CB PRO A 113 15.862 0.071 13.273 1.00 1.00 C ATOM 575 CG PRO A 113 16.824 -0.761 14.107 1.00 1.00 C ATOM 576 CD PRO A 113 17.049 0.073 15.357 1.00 1.00 C ATOM 0 HA PRO A 113 14.924 1.916 13.953 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.208 -0.563 12.674 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.399 0.719 12.580 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.401 -1.736 14.349 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.758 -0.942 13.575 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.231 -0.562 16.224 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.921 0.718 15.246 1.00 1.00 H new ATOM 584 N GLU A 114 13.408 -0.624 15.326 1.00 1.00 N ATOM 585 CA GLU A 114 12.078 -1.175 15.607 1.00 1.00 C ATOM 586 C GLU A 114 11.182 -0.169 16.343 1.00 1.00 C ATOM 587 O GLU A 114 9.998 -0.024 16.027 1.00 1.00 O ATOM 588 CB GLU A 114 12.210 -2.462 16.434 1.00 1.00 C ATOM 589 CG GLU A 114 12.869 -3.601 15.645 1.00 1.00 C ATOM 590 CD GLU A 114 12.913 -4.898 16.477 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.883 -5.098 17.249 1.00 1.00 O ATOM 592 OE2 GLU A 114 11.976 -5.729 16.367 1.00 1.00 O ATOM 0 H GLU A 114 14.155 -1.074 15.855 1.00 1.00 H new ATOM 0 HA GLU A 114 11.605 -1.398 14.651 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.797 -2.257 17.329 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.222 -2.779 16.767 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.316 -3.776 14.722 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.881 -3.313 15.361 1.00 1.00 H new ATOM 599 N ALA A 115 11.761 0.575 17.290 1.00 1.00 N ATOM 600 CA ALA A 115 11.076 1.664 17.986 1.00 1.00 C ATOM 601 C ALA A 115 10.717 2.798 17.016 1.00 1.00 C ATOM 602 O ALA A 115 9.570 3.234 16.965 1.00 1.00 O ATOM 603 CB ALA A 115 11.970 2.166 19.126 1.00 1.00 C ATOM 0 H ALA A 115 12.724 0.436 17.596 1.00 1.00 H new ATOM 0 HA ALA A 115 10.139 1.295 18.404 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.468 2.978 19.651 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.165 1.350 19.822 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.913 2.527 18.717 1.00 1.00 H new ATOM 609 N VAL A 116 11.674 3.230 16.191 1.00 1.00 N ATOM 610 CA VAL A 116 11.454 4.290 15.198 1.00 1.00 C ATOM 611 C VAL A 116 10.428 3.887 14.132 1.00 1.00 C ATOM 612 O VAL A 116 9.561 4.690 13.803 1.00 1.00 O ATOM 613 CB VAL A 116 12.788 4.723 14.575 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.602 5.769 13.470 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.693 5.348 15.646 1.00 1.00 C ATOM 0 H VAL A 116 12.623 2.857 16.191 1.00 1.00 H new ATOM 0 HA VAL A 116 11.027 5.148 15.717 1.00 1.00 H new ATOM 0 HB VAL A 116 13.234 3.824 14.149 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.574 6.043 13.061 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.979 5.354 12.678 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.120 6.655 13.885 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.637 5.652 15.193 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.200 6.220 16.076 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.886 4.617 16.431 1.00 1.00 H new ATOM 625 N GLU A 117 10.431 2.650 13.629 1.00 1.00 N ATOM 626 CA GLU A 117 9.362 2.184 12.737 1.00 1.00 C ATOM 627 C GLU A 117 8.006 2.088 13.460 1.00 1.00 C ATOM 628 O GLU A 117 6.963 2.288 12.835 1.00 1.00 O ATOM 629 CB GLU A 117 9.712 0.824 12.111 1.00 1.00 C ATOM 630 CG GLU A 117 10.740 0.927 10.978 1.00 1.00 C ATOM 631 CD GLU A 117 10.227 1.806 9.822 1.00 1.00 C ATOM 632 OE1 GLU A 117 9.244 1.427 9.139 1.00 1.00 O ATOM 633 OE2 GLU A 117 10.798 2.899 9.601 1.00 1.00 O ATOM 0 H GLU A 117 11.154 1.957 13.821 1.00 1.00 H new ATOM 0 HA GLU A 117 9.273 2.928 11.945 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.100 0.164 12.886 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.802 0.363 11.726 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.670 1.343 11.367 1.00 1.00 H new ATOM 0 HG3 GLU A 117 10.969 -0.070 10.603 1.00 1.00 H new ATOM 640 N SER A 118 7.998 1.847 14.776 1.00 1.00 N ATOM 641 CA SER A 118 6.777 1.952 15.594 1.00 1.00 C ATOM 642 C SER A 118 6.274 3.403 15.731 1.00 1.00 C ATOM 643 O SER A 118 5.079 3.613 15.949 1.00 1.00 O ATOM 644 CB SER A 118 6.942 1.319 16.979 1.00 1.00 C ATOM 645 OG SER A 118 7.368 -0.034 16.893 1.00 1.00 O ATOM 0 H SER A 118 8.828 1.576 15.303 1.00 1.00 H new ATOM 0 HA SER A 118 6.020 1.386 15.051 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.667 1.892 17.557 1.00 1.00 H new ATOM 0 HB3 SER A 118 5.995 1.369 17.517 1.00 1.00 H new ATOM 0 HG SER A 118 8.316 -0.063 16.648 1.00 1.00 H new ATOM 651 N TRP A 119 7.141 4.412 15.552 1.00 1.00 N ATOM 652 CA TRP A 119 6.744 5.827 15.441 1.00 1.00 C ATOM 653 C TRP A 119 6.144 6.181 14.062 1.00 1.00 C ATOM 654 O TRP A 119 5.558 7.259 13.918 1.00 1.00 O ATOM 655 CB TRP A 119 7.930 6.774 15.705 1.00 1.00 C ATOM 656 CG TRP A 119 8.760 6.599 16.946 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.413 5.906 18.055 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.083 7.167 17.232 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.436 5.958 18.980 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.489 6.723 18.528 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.988 8.006 16.537 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.720 7.075 19.098 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.205 8.408 17.122 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.579 7.934 18.392 1.00 1.00 C ATOM 0 H TRP A 119 8.148 4.268 15.479 1.00 1.00 H new ATOM 0 HA TRP A 119 5.976 5.964 16.203 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.602 6.700 14.850 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.539 7.791 15.716 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.475 5.389 18.195 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.415 5.489 19.885 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.741 8.343 15.541 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.004 6.691 20.067 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.856 9.086 16.590 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.524 8.229 18.824 1.00 1.00 H new ATOM 675 N ALA A 120 6.299 5.322 13.043 1.00 1.00 N ATOM 676 CA ALA A 120 5.865 5.618 11.675 1.00 1.00 C ATOM 677 C ALA A 120 4.331 5.688 11.515 1.00 1.00 C ATOM 678 O ALA A 120 3.583 4.917 12.123 1.00 1.00 O ATOM 679 CB ALA A 120 6.441 4.580 10.701 1.00 1.00 C ATOM 0 H ALA A 120 6.729 4.403 13.147 1.00 1.00 H new ATOM 0 HA ALA A 120 6.249 6.611 11.442 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.112 4.810 9.688 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.530 4.606 10.744 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.091 3.586 10.979 1.00 1.00 H new ATOM 685 N THR A 121 3.876 6.549 10.599 1.00 1.00 N ATOM 686 CA THR A 121 2.487 6.674 10.131 1.00 1.00 C ATOM 687 C THR A 121 2.449 6.898 8.621 1.00 1.00 C ATOM 688 O THR A 121 2.974 7.877 8.099 1.00 1.00 O ATOM 689 CB THR A 121 1.727 7.812 10.848 1.00 1.00 C ATOM 690 OG1 THR A 121 2.542 8.941 11.115 1.00 1.00 O ATOM 691 CG2 THR A 121 1.145 7.376 12.188 1.00 1.00 C ATOM 0 H THR A 121 4.498 7.214 10.138 1.00 1.00 H new ATOM 0 HA THR A 121 1.985 5.737 10.373 1.00 1.00 H new ATOM 0 HB THR A 121 0.933 8.074 10.149 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.444 9.200 12.055 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.622 8.215 12.648 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.446 6.555 12.031 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.950 7.047 12.845 1.00 1.00 H new ATOM 699 N LEU A 122 1.845 5.953 7.905 1.00 1.00 N ATOM 700 CA LEU A 122 1.627 6.016 6.459 1.00 1.00 C ATOM 701 C LEU A 122 0.546 7.057 6.127 1.00 1.00 C ATOM 702 O LEU A 122 -0.589 6.951 6.595 1.00 1.00 O ATOM 703 CB LEU A 122 1.214 4.604 5.991 1.00 1.00 C ATOM 704 CG LEU A 122 2.395 3.618 5.928 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.879 2.187 5.814 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.274 3.896 4.702 1.00 1.00 C ATOM 0 H LEU A 122 1.483 5.097 8.325 1.00 1.00 H new ATOM 0 HA LEU A 122 2.535 6.326 5.941 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.456 4.211 6.668 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.755 4.675 5.005 1.00 1.00 H new ATOM 0 HG LEU A 122 2.978 3.746 6.840 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.723 1.498 5.770 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.263 1.952 6.682 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.281 2.087 4.908 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.101 3.187 4.679 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.679 3.788 3.795 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.667 4.911 4.759 1.00 1.00 H new ATOM 718 N LEU A 123 0.877 8.052 5.296 1.00 1.00 N ATOM 719 CA LEU A 123 -0.030 9.151 4.918 1.00 1.00 C ATOM 720 C LEU A 123 -0.957 8.770 3.741 1.00 1.00 C ATOM 721 O LEU A 123 -1.086 9.500 2.754 1.00 1.00 O ATOM 722 CB LEU A 123 0.789 10.434 4.661 1.00 1.00 C ATOM 723 CG LEU A 123 1.690 10.909 5.822 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.225 12.304 5.501 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.951 10.985 7.160 1.00 1.00 C ATOM 0 H LEU A 123 1.796 8.121 4.858 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.706 9.350 5.749 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.416 10.271 3.785 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.097 11.239 4.412 1.00 1.00 H new ATOM 0 HG LEU A 123 2.491 10.176 5.920 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.862 12.646 6.317 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.804 12.268 4.578 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.390 12.994 5.379 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.637 11.325 7.936 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.121 11.686 7.078 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.568 9.998 7.421 1.00 1.00 H new ATOM 737 N GLY A 124 -1.587 7.592 3.831 1.00 1.00 N ATOM 738 CA GLY A 124 -2.420 6.990 2.775 1.00 1.00 C ATOM 739 C GLY A 124 -3.901 7.410 2.785 1.00 1.00 C ATOM 740 O GLY A 124 -4.648 7.011 1.887 1.00 1.00 O ATOM 0 H GLY A 124 -1.531 7.010 4.667 1.00 1.00 H new ATOM 0 HA2 GLY A 124 -1.993 7.249 1.806 1.00 1.00 H new ATOM 0 HA3 GLY A 124 -2.367 5.905 2.867 1.00 1.00 H new ATOM 744 N HIS A 125 -4.327 8.198 3.781 1.00 1.00 N ATOM 745 CA HIS A 125 -5.693 8.723 3.953 1.00 1.00 C ATOM 746 C HIS A 125 -5.674 10.123 4.602 1.00 1.00 C ATOM 747 O HIS A 125 -6.528 10.961 4.227 1.00 1.00 O ATOM 748 CB HIS A 125 -6.530 7.712 4.748 1.00 1.00 C ATOM 749 CG HIS A 125 -8.003 8.024 4.906 1.00 1.00 C ATOM 750 ND1 HIS A 125 -8.620 9.249 4.731 1.00 1.00 N ATOM 751 CD2 HIS A 125 -8.976 7.125 5.251 1.00 1.00 C ATOM 752 CE1 HIS A 125 -9.940 9.101 4.963 1.00 1.00 C ATOM 753 NE2 HIS A 125 -10.179 7.813 5.284 1.00 1.00 N ATOM 0 H HIS A 125 -3.700 8.503 4.526 1.00 1.00 H new ATOM 0 HA HIS A 125 -6.161 8.851 2.977 1.00 1.00 H new ATOM 0 HB2 HIS A 125 -6.438 6.739 4.265 1.00 1.00 H new ATOM 0 HB3 HIS A 125 -6.094 7.616 5.742 1.00 1.00 H new ATOM 0 HD1 HIS A 125 -8.155 10.118 4.470 1.00 1.00 H new ATOM 0 HD2 HIS A 125 -8.833 6.075 5.459 1.00 1.00 H new ATOM 0 HE1 HIS A 125 -10.682 9.883 4.902 1.00 1.00 H new TER 762 HIS A 125