USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=9 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= 0.763 X(o=1.4,f=0.95) USER MOD Set 1.2: A 121 THR OG1 : rot -129:sc= 0.67 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.35 K(o=1.4,f=-5.6!) USER MOD Single : A 89 HIS : no HD1:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.342 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -175:sc= 1.22 (180deg=1.12) USER MOD Single : A 110 LYS NZ :NH3+ 163:sc= 1.25 (180deg=1.01) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD Single : A 125 HIS : +bothHN:sc= 2.16 K(o=2.2,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 2.931 0.437 0.105 1.00 1.00 N ATOM 2 CA ALA A 79 3.510 0.701 -1.243 1.00 1.00 C ATOM 3 C ALA A 79 3.264 2.149 -1.704 1.00 1.00 C ATOM 4 O ALA A 79 2.143 2.649 -1.603 1.00 1.00 O ATOM 5 CB ALA A 79 2.977 -0.307 -2.285 1.00 1.00 C ATOM 0 HA ALA A 79 4.588 0.567 -1.159 1.00 1.00 H new ATOM 0 HB1 ALA A 79 3.416 -0.090 -3.259 1.00 1.00 H new ATOM 0 HB2 ALA A 79 3.246 -1.319 -1.983 1.00 1.00 H new ATOM 0 HB3 ALA A 79 1.892 -0.224 -2.350 1.00 1.00 H new ATOM 11 N ARG A 80 4.309 2.814 -2.231 1.00 1.00 N ATOM 12 CA ARG A 80 4.273 4.123 -2.932 1.00 1.00 C ATOM 13 C ARG A 80 3.574 5.279 -2.186 1.00 1.00 C ATOM 14 O ARG A 80 2.906 6.114 -2.800 1.00 1.00 O ATOM 15 CB ARG A 80 3.790 3.921 -4.372 1.00 1.00 C ATOM 16 CG ARG A 80 4.716 2.940 -5.106 1.00 1.00 C ATOM 17 CD ARG A 80 4.358 2.832 -6.586 1.00 1.00 C ATOM 18 NE ARG A 80 4.636 4.075 -7.339 1.00 1.00 N ATOM 19 CZ ARG A 80 5.780 4.454 -7.883 1.00 1.00 C ATOM 20 NH1 ARG A 80 6.870 3.740 -7.796 1.00 1.00 N ATOM 21 NH2 ARG A 80 5.853 5.583 -8.529 1.00 1.00 N ATOM 0 H ARG A 80 5.255 2.437 -2.179 1.00 1.00 H new ATOM 0 HA ARG A 80 5.300 4.487 -2.953 1.00 1.00 H new ATOM 0 HB2 ARG A 80 2.769 3.539 -4.371 1.00 1.00 H new ATOM 0 HB3 ARG A 80 3.772 4.877 -4.895 1.00 1.00 H new ATOM 0 HG2 ARG A 80 5.750 3.269 -5.004 1.00 1.00 H new ATOM 0 HG3 ARG A 80 4.647 1.956 -4.641 1.00 1.00 H new ATOM 0 HD2 ARG A 80 4.919 2.011 -7.031 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.301 2.584 -6.682 1.00 1.00 H new ATOM 0 HE ARG A 80 3.851 4.716 -7.452 1.00 1.00 H new ATOM 0 HH11 ARG A 80 6.860 2.853 -7.293 1.00 1.00 H new ATOM 0 HH12 ARG A 80 7.732 4.070 -8.231 1.00 1.00 H new ATOM 0 HH21 ARG A 80 5.027 6.175 -8.615 1.00 1.00 H new ATOM 0 HH22 ARG A 80 6.736 5.875 -8.948 1.00 1.00 H new ATOM 35 N LYS A 81 3.748 5.341 -0.859 1.00 1.00 N ATOM 36 CA LYS A 81 3.205 6.381 0.041 1.00 1.00 C ATOM 37 C LYS A 81 4.244 6.870 1.058 1.00 1.00 C ATOM 38 O LYS A 81 5.194 6.165 1.400 1.00 1.00 O ATOM 39 CB LYS A 81 1.955 5.834 0.766 1.00 1.00 C ATOM 40 CG LYS A 81 0.728 5.754 -0.158 1.00 1.00 C ATOM 41 CD LYS A 81 -0.513 5.260 0.598 1.00 1.00 C ATOM 42 CE LYS A 81 -1.714 5.196 -0.357 1.00 1.00 C ATOM 43 NZ LYS A 81 -2.950 4.710 0.326 1.00 1.00 N ATOM 0 H LYS A 81 4.293 4.640 -0.357 1.00 1.00 H new ATOM 0 HA LYS A 81 2.931 7.242 -0.569 1.00 1.00 H new ATOM 0 HB2 LYS A 81 2.173 4.842 1.162 1.00 1.00 H new ATOM 0 HB3 LYS A 81 1.724 6.474 1.618 1.00 1.00 H new ATOM 0 HG2 LYS A 81 0.528 6.737 -0.585 1.00 1.00 H new ATOM 0 HG3 LYS A 81 0.940 5.082 -0.990 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -0.322 4.275 1.023 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -0.734 5.929 1.430 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -1.897 6.186 -0.775 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -1.478 4.536 -1.192 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -3.735 4.683 -0.355 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -2.785 3.755 0.703 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -3.191 5.354 1.106 1.00 1.00 H new ATOM 57 N VAL A 82 4.037 8.099 1.539 1.00 1.00 N ATOM 58 CA VAL A 82 4.880 8.778 2.544 1.00 1.00 C ATOM 59 C VAL A 82 4.684 8.170 3.933 1.00 1.00 C ATOM 60 O VAL A 82 3.556 7.867 4.326 1.00 1.00 O ATOM 61 CB VAL A 82 4.528 10.284 2.577 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.128 11.063 3.758 1.00 1.00 C ATOM 63 CG2 VAL A 82 5.004 10.949 1.279 1.00 1.00 C ATOM 0 H VAL A 82 3.252 8.674 1.233 1.00 1.00 H new ATOM 0 HA VAL A 82 5.925 8.647 2.263 1.00 1.00 H new ATOM 0 HB VAL A 82 3.445 10.323 2.692 1.00 1.00 H new ATOM 0 HG11 VAL A 82 4.826 12.108 3.695 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.769 10.637 4.695 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.215 10.997 3.723 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.756 12.010 1.302 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.083 10.830 1.184 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.511 10.480 0.428 1.00 1.00 H new ATOM 73 N LYS A 83 5.769 8.078 4.706 1.00 1.00 N ATOM 74 CA LYS A 83 5.771 7.750 6.136 1.00 1.00 C ATOM 75 C LYS A 83 6.264 8.967 6.920 1.00 1.00 C ATOM 76 O LYS A 83 7.371 9.466 6.715 1.00 1.00 O ATOM 77 CB LYS A 83 6.648 6.520 6.443 1.00 1.00 C ATOM 78 CG LYS A 83 5.938 5.199 6.117 1.00 1.00 C ATOM 79 CD LYS A 83 6.828 3.998 6.476 1.00 1.00 C ATOM 80 CE LYS A 83 6.006 2.699 6.488 1.00 1.00 C ATOM 81 NZ LYS A 83 6.861 1.501 6.734 1.00 1.00 N ATOM 0 H LYS A 83 6.708 8.236 4.339 1.00 1.00 H new ATOM 0 HA LYS A 83 4.754 7.497 6.436 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.572 6.584 5.869 1.00 1.00 H new ATOM 0 HB3 LYS A 83 6.926 6.529 7.497 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.000 5.140 6.668 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.687 5.168 5.057 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.641 3.913 5.755 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.283 4.155 7.454 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.239 2.762 7.260 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.490 2.587 5.534 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.269 0.646 6.734 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.577 1.426 5.984 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.334 1.595 7.656 1.00 1.00 H new ATOM 95 N GLN A 84 5.401 9.452 7.798 1.00 1.00 N ATOM 96 CA GLN A 84 5.710 10.448 8.813 1.00 1.00 C ATOM 97 C GLN A 84 6.316 9.714 10.015 1.00 1.00 C ATOM 98 O GLN A 84 5.935 8.585 10.310 1.00 1.00 O ATOM 99 CB GLN A 84 4.396 11.158 9.182 1.00 1.00 C ATOM 100 CG GLN A 84 4.467 12.093 10.397 1.00 1.00 C ATOM 101 CD GLN A 84 3.098 12.694 10.712 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.850 13.879 10.541 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.156 11.898 11.176 1.00 1.00 N ATOM 0 H GLN A 84 4.427 9.151 7.825 1.00 1.00 H new ATOM 0 HA GLN A 84 6.424 11.195 8.466 1.00 1.00 H new ATOM 0 HB2 GLN A 84 4.062 11.736 8.320 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.636 10.401 9.373 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.833 11.541 11.263 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.182 12.892 10.203 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.352 10.908 11.323 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.231 12.272 11.389 1.00 1.00 H new ATOM 112 N TYR A 85 7.220 10.373 10.728 1.00 1.00 N ATOM 113 CA TYR A 85 7.779 9.905 11.996 1.00 1.00 C ATOM 114 C TYR A 85 7.801 11.064 12.995 1.00 1.00 C ATOM 115 O TYR A 85 7.965 12.220 12.604 1.00 1.00 O ATOM 116 CB TYR A 85 9.205 9.364 11.784 1.00 1.00 C ATOM 117 CG TYR A 85 9.335 8.128 10.912 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.350 8.236 9.507 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.527 6.873 11.515 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.550 7.092 8.710 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.747 5.731 10.723 1.00 1.00 C ATOM 122 CZ TYR A 85 9.752 5.833 9.317 1.00 1.00 C ATOM 123 OH TYR A 85 9.964 4.718 8.564 1.00 1.00 O ATOM 0 H TYR A 85 7.597 11.274 10.434 1.00 1.00 H new ATOM 0 HA TYR A 85 7.159 9.098 12.387 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.810 10.157 11.345 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.634 9.140 12.761 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.208 9.199 9.040 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.506 6.785 12.591 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.549 7.178 7.633 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.913 4.773 11.194 1.00 1.00 H new ATOM 0 HH TYR A 85 10.084 3.944 9.153 1.00 1.00 H new ATOM 133 N LYS A 86 7.684 10.749 14.286 1.00 1.00 N ATOM 134 CA LYS A 86 7.746 11.701 15.406 1.00 1.00 C ATOM 135 C LYS A 86 8.681 11.154 16.482 1.00 1.00 C ATOM 136 O LYS A 86 8.675 9.953 16.726 1.00 1.00 O ATOM 137 CB LYS A 86 6.320 11.922 15.947 1.00 1.00 C ATOM 138 CG LYS A 86 6.256 12.900 17.136 1.00 1.00 C ATOM 139 CD LYS A 86 4.803 13.223 17.513 1.00 1.00 C ATOM 140 CE LYS A 86 4.768 14.197 18.702 1.00 1.00 C ATOM 141 NZ LYS A 86 3.373 14.541 19.090 1.00 1.00 N ATOM 0 H LYS A 86 7.538 9.788 14.596 1.00 1.00 H new ATOM 0 HA LYS A 86 8.142 12.662 15.078 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.690 12.300 15.142 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.904 10.962 16.254 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.769 12.467 17.994 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.782 13.820 16.882 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.287 13.661 16.659 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.273 12.305 17.769 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.283 13.751 19.553 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.309 15.107 18.443 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.389 15.200 19.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.889 14.989 18.286 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.865 13.675 19.361 1.00 1.00 H new ATOM 155 N ASN A 87 9.436 12.027 17.141 1.00 1.00 N ATOM 156 CA ASN A 87 10.419 11.654 18.161 1.00 1.00 C ATOM 157 C ASN A 87 10.064 12.275 19.528 1.00 1.00 C ATOM 158 O ASN A 87 10.489 13.394 19.821 1.00 1.00 O ATOM 159 CB ASN A 87 11.828 12.027 17.661 1.00 1.00 C ATOM 160 CG ASN A 87 12.938 11.527 18.578 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.734 11.180 19.732 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.148 11.430 18.081 1.00 1.00 N ATOM 0 H ASN A 87 9.383 13.033 16.981 1.00 1.00 H new ATOM 0 HA ASN A 87 10.403 10.576 18.323 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.975 11.613 16.663 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.900 13.111 17.570 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.908 11.068 18.657 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.329 11.717 17.119 1.00 1.00 H new ATOM 169 N PRO A 88 9.297 11.573 20.388 1.00 1.00 N ATOM 170 CA PRO A 88 8.945 12.033 21.738 1.00 1.00 C ATOM 171 C PRO A 88 10.111 12.535 22.614 1.00 1.00 C ATOM 172 O PRO A 88 9.903 13.382 23.486 1.00 1.00 O ATOM 173 CB PRO A 88 8.259 10.835 22.403 1.00 1.00 C ATOM 174 CG PRO A 88 7.625 10.097 21.228 1.00 1.00 C ATOM 175 CD PRO A 88 8.628 10.308 20.098 1.00 1.00 C ATOM 0 HA PRO A 88 8.315 12.918 21.643 1.00 1.00 H new ATOM 0 HB2 PRO A 88 8.973 10.206 22.935 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.511 11.152 23.130 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.483 9.039 21.447 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.646 10.505 20.978 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.345 9.488 20.054 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.126 10.344 19.131 1.00 1.00 H new ATOM 183 N HIS A 89 11.337 12.041 22.388 1.00 1.00 N ATOM 184 CA HIS A 89 12.541 12.419 23.152 1.00 1.00 C ATOM 185 C HIS A 89 13.106 13.801 22.780 1.00 1.00 C ATOM 186 O HIS A 89 13.881 14.365 23.555 1.00 1.00 O ATOM 187 CB HIS A 89 13.611 11.322 22.998 1.00 1.00 C ATOM 188 CG HIS A 89 13.091 9.946 23.346 1.00 1.00 C ATOM 189 ND1 HIS A 89 12.877 9.452 24.622 1.00 1.00 N ATOM 190 CD2 HIS A 89 12.719 8.978 22.455 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.380 8.203 24.506 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.277 7.894 23.197 1.00 1.00 N ATOM 0 H HIS A 89 11.526 11.355 21.657 1.00 1.00 H new ATOM 0 HA HIS A 89 12.242 12.504 24.197 1.00 1.00 H new ATOM 0 HB2 HIS A 89 13.977 11.319 21.971 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.461 11.557 23.638 1.00 1.00 H new ATOM 0 HD2 HIS A 89 12.761 9.045 21.378 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.109 7.556 25.327 1.00 1.00 H new ATOM 0 HE2 HIS A 89 11.932 7.012 22.818 1.00 1.00 H new ATOM 201 N THR A 90 12.712 14.368 21.632 1.00 1.00 N ATOM 202 CA THR A 90 13.195 15.673 21.124 1.00 1.00 C ATOM 203 C THR A 90 12.068 16.643 20.733 1.00 1.00 C ATOM 204 O THR A 90 12.291 17.855 20.684 1.00 1.00 O ATOM 205 CB THR A 90 14.102 15.481 19.899 1.00 1.00 C ATOM 206 OG1 THR A 90 13.342 14.968 18.828 1.00 1.00 O ATOM 207 CG2 THR A 90 15.239 14.489 20.145 1.00 1.00 C ATOM 0 H THR A 90 12.033 13.927 21.011 1.00 1.00 H new ATOM 0 HA THR A 90 13.745 16.113 21.956 1.00 1.00 H new ATOM 0 HB THR A 90 14.528 16.460 19.680 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.920 14.847 18.046 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.843 14.397 19.243 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.862 14.846 20.965 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.823 13.515 20.403 1.00 1.00 H new ATOM 215 N GLY A 91 10.861 16.129 20.471 1.00 1.00 N ATOM 216 CA GLY A 91 9.693 16.885 20.001 1.00 1.00 C ATOM 217 C GLY A 91 9.571 16.970 18.470 1.00 1.00 C ATOM 218 O GLY A 91 8.568 17.483 17.968 1.00 1.00 O ATOM 0 H GLY A 91 10.663 15.135 20.585 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.790 16.423 20.401 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.741 17.895 20.407 1.00 1.00 H new ATOM 222 N GLU A 92 10.568 16.495 17.717 1.00 1.00 N ATOM 223 CA GLU A 92 10.602 16.579 16.254 1.00 1.00 C ATOM 224 C GLU A 92 9.582 15.695 15.525 1.00 1.00 C ATOM 225 O GLU A 92 9.209 14.616 15.987 1.00 1.00 O ATOM 226 CB GLU A 92 12.008 16.209 15.749 1.00 1.00 C ATOM 227 CG GLU A 92 12.830 17.463 15.524 1.00 1.00 C ATOM 228 CD GLU A 92 14.310 17.144 15.225 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.053 16.756 16.160 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.749 17.312 14.059 1.00 1.00 O ATOM 0 H GLU A 92 11.387 16.034 18.113 1.00 1.00 H new ATOM 0 HA GLU A 92 10.336 17.611 16.024 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.505 15.565 16.474 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.932 15.644 14.820 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.407 18.028 14.694 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.768 18.099 16.407 1.00 1.00 H new ATOM 237 N VAL A 93 9.236 16.128 14.308 1.00 1.00 N ATOM 238 CA VAL A 93 8.450 15.405 13.303 1.00 1.00 C ATOM 239 C VAL A 93 9.131 15.545 11.938 1.00 1.00 C ATOM 240 O VAL A 93 9.626 16.623 11.591 1.00 1.00 O ATOM 241 CB VAL A 93 7.033 15.996 13.214 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.133 15.209 12.255 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.360 16.068 14.584 1.00 1.00 C ATOM 0 H VAL A 93 9.515 17.052 13.978 1.00 1.00 H new ATOM 0 HA VAL A 93 8.386 14.355 13.589 1.00 1.00 H new ATOM 0 HB VAL A 93 7.159 17.006 12.824 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.144 15.666 12.227 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.567 15.222 11.255 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.047 14.178 12.600 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.361 16.491 14.477 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.286 15.066 15.006 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.952 16.698 15.247 1.00 1.00 H new ATOM 253 N ILE A 94 9.118 14.473 11.148 1.00 1.00 N ATOM 254 CA ILE A 94 9.661 14.394 9.784 1.00 1.00 C ATOM 255 C ILE A 94 8.753 13.546 8.886 1.00 1.00 C ATOM 256 O ILE A 94 7.917 12.782 9.360 1.00 1.00 O ATOM 257 CB ILE A 94 11.108 13.826 9.787 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.171 12.417 10.418 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.071 14.816 10.464 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.544 11.743 10.366 1.00 1.00 C ATOM 0 H ILE A 94 8.709 13.590 11.453 1.00 1.00 H new ATOM 0 HA ILE A 94 9.697 15.406 9.381 1.00 1.00 H new ATOM 0 HB ILE A 94 11.431 13.707 8.753 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.858 12.488 11.460 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.450 11.776 9.911 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.080 14.404 10.458 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.062 15.761 9.921 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.754 14.986 11.493 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.485 10.760 10.833 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.856 11.633 9.327 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.270 12.355 10.900 1.00 1.00 H new ATOM 272 N GLU A 95 8.974 13.645 7.579 1.00 1.00 N ATOM 273 CA GLU A 95 8.311 12.883 6.513 1.00 1.00 C ATOM 274 C GLU A 95 9.326 12.435 5.447 1.00 1.00 C ATOM 275 O GLU A 95 10.220 13.191 5.058 1.00 1.00 O ATOM 276 CB GLU A 95 7.233 13.753 5.839 1.00 1.00 C ATOM 277 CG GLU A 95 5.966 13.956 6.675 1.00 1.00 C ATOM 278 CD GLU A 95 5.047 15.019 6.029 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.592 14.824 4.874 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.777 16.061 6.673 1.00 1.00 O ATOM 0 H GLU A 95 9.663 14.299 7.207 1.00 1.00 H new ATOM 0 HA GLU A 95 7.854 12.002 6.963 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.662 14.728 5.610 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.957 13.296 4.889 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.429 13.012 6.766 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.236 14.267 7.684 1.00 1.00 H new ATOM 287 N THR A 96 9.167 11.205 4.950 1.00 1.00 N ATOM 288 CA THR A 96 9.979 10.603 3.872 1.00 1.00 C ATOM 289 C THR A 96 9.160 9.570 3.082 1.00 1.00 C ATOM 290 O THR A 96 8.145 9.072 3.568 1.00 1.00 O ATOM 291 CB THR A 96 11.272 9.989 4.454 1.00 1.00 C ATOM 292 OG1 THR A 96 11.934 9.210 3.477 1.00 1.00 O ATOM 293 CG2 THR A 96 11.044 9.072 5.656 1.00 1.00 C ATOM 0 H THR A 96 8.445 10.573 5.295 1.00 1.00 H new ATOM 0 HA THR A 96 10.269 11.386 3.172 1.00 1.00 H new ATOM 0 HB THR A 96 11.862 10.848 4.775 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.752 8.830 3.861 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.001 8.683 6.004 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.568 9.636 6.459 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.400 8.243 5.364 1.00 1.00 H new ATOM 301 N LYS A 97 9.595 9.215 1.867 1.00 1.00 N ATOM 302 CA LYS A 97 9.036 8.110 1.057 1.00 1.00 C ATOM 303 C LYS A 97 9.730 6.758 1.312 1.00 1.00 C ATOM 304 O LYS A 97 9.333 5.751 0.725 1.00 1.00 O ATOM 305 CB LYS A 97 9.089 8.499 -0.434 1.00 1.00 C ATOM 306 CG LYS A 97 8.135 9.668 -0.743 1.00 1.00 C ATOM 307 CD LYS A 97 8.069 10.026 -2.235 1.00 1.00 C ATOM 308 CE LYS A 97 9.402 10.576 -2.774 1.00 1.00 C ATOM 309 NZ LYS A 97 9.284 11.002 -4.199 1.00 1.00 N ATOM 0 H LYS A 97 10.365 9.696 1.402 1.00 1.00 H new ATOM 0 HA LYS A 97 8.000 7.964 1.362 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.108 8.778 -0.703 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.822 7.638 -1.046 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.135 9.412 -0.394 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.454 10.545 -0.181 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.789 9.140 -2.805 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.285 10.767 -2.392 1.00 1.00 H new ATOM 0 HE2 LYS A 97 9.720 11.423 -2.166 1.00 1.00 H new ATOM 0 HE3 LYS A 97 10.174 9.812 -2.685 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 10.200 11.367 -4.529 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 9.005 10.188 -4.783 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.564 11.749 -4.280 1.00 1.00 H new ATOM 323 N GLY A 98 10.755 6.723 2.175 1.00 1.00 N ATOM 324 CA GLY A 98 11.492 5.507 2.565 1.00 1.00 C ATOM 325 C GLY A 98 12.962 5.474 2.115 1.00 1.00 C ATOM 326 O GLY A 98 13.638 4.462 2.315 1.00 1.00 O ATOM 0 H GLY A 98 11.106 7.563 2.636 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.456 5.409 3.650 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.980 4.639 2.150 1.00 1.00 H new ATOM 330 N GLY A 99 13.464 6.553 1.495 1.00 1.00 N ATOM 331 CA GLY A 99 14.866 6.686 1.069 1.00 1.00 C ATOM 332 C GLY A 99 15.850 6.944 2.219 1.00 1.00 C ATOM 333 O GLY A 99 15.464 7.046 3.387 1.00 1.00 O ATOM 0 H GLY A 99 12.898 7.371 1.272 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.164 5.776 0.548 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.940 7.503 0.352 1.00 1.00 H new ATOM 337 N ASN A 100 17.140 7.058 1.889 1.00 1.00 N ATOM 338 CA ASN A 100 18.226 7.365 2.833 1.00 1.00 C ATOM 339 C ASN A 100 18.115 8.799 3.413 1.00 1.00 C ATOM 340 O ASN A 100 18.747 9.740 2.924 1.00 1.00 O ATOM 341 CB ASN A 100 19.575 7.099 2.134 1.00 1.00 C ATOM 342 CG ASN A 100 20.779 7.299 3.044 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.702 7.211 4.263 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.937 7.572 2.485 1.00 1.00 N ATOM 0 H ASN A 100 17.470 6.936 0.932 1.00 1.00 H new ATOM 0 HA ASN A 100 18.148 6.710 3.701 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.583 6.078 1.753 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.666 7.761 1.273 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.764 7.709 3.066 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.008 7.647 1.470 1.00 1.00 H new ATOM 351 N HIS A 101 17.300 8.962 4.465 1.00 1.00 N ATOM 352 CA HIS A 101 16.989 10.243 5.122 1.00 1.00 C ATOM 353 C HIS A 101 17.739 10.338 6.457 1.00 1.00 C ATOM 354 O HIS A 101 17.248 9.853 7.476 1.00 1.00 O ATOM 355 CB HIS A 101 15.451 10.355 5.253 1.00 1.00 C ATOM 356 CG HIS A 101 14.974 11.731 5.659 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.763 12.184 6.948 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.689 12.762 4.809 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.406 13.486 6.890 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.341 13.851 5.592 1.00 1.00 N ATOM 0 H HIS A 101 16.819 8.174 4.900 1.00 1.00 H new ATOM 0 HA HIS A 101 17.329 11.095 4.533 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.994 10.088 4.300 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.104 9.628 5.988 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.728 12.734 3.730 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.207 14.125 7.737 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.079 14.774 5.246 1.00 1.00 H new ATOM 369 N LYS A 102 18.928 10.956 6.466 1.00 1.00 N ATOM 370 CA LYS A 102 19.910 10.983 7.582 1.00 1.00 C ATOM 371 C LYS A 102 19.313 11.186 8.981 1.00 1.00 C ATOM 372 O LYS A 102 19.649 10.439 9.892 1.00 1.00 O ATOM 373 CB LYS A 102 20.987 12.038 7.242 1.00 1.00 C ATOM 374 CG LYS A 102 22.120 12.204 8.270 1.00 1.00 C ATOM 375 CD LYS A 102 22.991 10.951 8.454 1.00 1.00 C ATOM 376 CE LYS A 102 24.169 11.284 9.386 1.00 1.00 C ATOM 377 NZ LYS A 102 25.110 10.135 9.532 1.00 1.00 N ATOM 0 H LYS A 102 19.257 11.481 5.656 1.00 1.00 H new ATOM 0 HA LYS A 102 20.350 9.989 7.656 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.431 11.778 6.281 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.495 13.002 7.115 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.757 13.033 7.962 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.686 12.476 9.232 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.397 10.140 8.875 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.362 10.607 7.489 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.708 12.146 8.994 1.00 1.00 H new ATOM 0 HE3 LYS A 102 23.786 11.566 10.367 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.888 10.402 10.168 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.603 9.319 9.930 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 25.496 9.882 8.600 1.00 1.00 H new ATOM 391 N THR A 103 18.365 12.112 9.135 1.00 1.00 N ATOM 392 CA THR A 103 17.672 12.385 10.414 1.00 1.00 C ATOM 393 C THR A 103 16.918 11.166 10.966 1.00 1.00 C ATOM 394 O THR A 103 16.946 10.913 12.165 1.00 1.00 O ATOM 395 CB THR A 103 16.701 13.573 10.244 1.00 1.00 C ATOM 396 OG1 THR A 103 17.387 14.647 9.627 1.00 1.00 O ATOM 397 CG2 THR A 103 16.106 14.086 11.553 1.00 1.00 C ATOM 0 H THR A 103 18.046 12.706 8.370 1.00 1.00 H new ATOM 0 HA THR A 103 18.444 12.632 11.143 1.00 1.00 H new ATOM 0 HB THR A 103 15.875 13.202 9.637 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.775 15.404 9.515 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.436 14.920 11.346 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.549 13.285 12.038 1.00 1.00 H new ATOM 0 HG23 THR A 103 16.908 14.420 12.211 1.00 1.00 H new ATOM 405 N LEU A 104 16.301 10.358 10.090 1.00 1.00 N ATOM 406 CA LEU A 104 15.641 9.107 10.489 1.00 1.00 C ATOM 407 C LEU A 104 16.692 8.065 10.886 1.00 1.00 C ATOM 408 O LEU A 104 16.562 7.437 11.929 1.00 1.00 O ATOM 409 CB LEU A 104 14.760 8.605 9.321 1.00 1.00 C ATOM 410 CG LEU A 104 13.967 7.319 9.626 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.930 7.547 10.720 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.229 6.847 8.375 1.00 1.00 C ATOM 0 H LEU A 104 16.246 10.553 9.090 1.00 1.00 H new ATOM 0 HA LEU A 104 15.003 9.280 11.355 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.059 9.393 9.047 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.395 8.428 8.453 1.00 1.00 H new ATOM 0 HG LEU A 104 14.687 6.571 9.958 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.390 6.619 10.909 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.430 7.868 11.634 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.228 8.317 10.401 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.672 5.938 8.602 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.538 7.623 8.046 1.00 1.00 H new ATOM 0 HD23 LEU A 104 13.949 6.643 7.583 1.00 1.00 H new ATOM 424 N LYS A 105 17.767 7.919 10.097 1.00 1.00 N ATOM 425 CA LYS A 105 18.876 6.997 10.397 1.00 1.00 C ATOM 426 C LYS A 105 19.508 7.283 11.753 1.00 1.00 C ATOM 427 O LYS A 105 19.735 6.365 12.536 1.00 1.00 O ATOM 428 CB LYS A 105 19.924 7.075 9.280 1.00 1.00 C ATOM 429 CG LYS A 105 20.754 5.787 9.208 1.00 1.00 C ATOM 430 CD LYS A 105 21.756 5.821 8.042 1.00 1.00 C ATOM 431 CE LYS A 105 22.538 4.500 7.983 1.00 1.00 C ATOM 432 NZ LYS A 105 23.503 4.475 6.846 1.00 1.00 N ATOM 0 H LYS A 105 17.893 8.439 9.229 1.00 1.00 H new ATOM 0 HA LYS A 105 18.472 5.986 10.446 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.429 7.246 8.324 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.582 7.926 9.454 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.292 5.647 10.146 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.089 4.931 9.092 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.228 5.983 7.102 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.445 6.656 8.168 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.077 4.355 8.919 1.00 1.00 H new ATOM 0 HE3 LYS A 105 21.840 3.669 7.885 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.010 3.567 6.841 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 22.987 4.588 5.950 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.185 5.252 6.953 1.00 1.00 H new ATOM 446 N GLU A 106 19.704 8.563 12.063 1.00 1.00 N ATOM 447 CA GLU A 106 20.150 9.002 13.382 1.00 1.00 C ATOM 448 C GLU A 106 19.218 8.531 14.496 1.00 1.00 C ATOM 449 O GLU A 106 19.679 8.027 15.515 1.00 1.00 O ATOM 450 CB GLU A 106 20.265 10.533 13.436 1.00 1.00 C ATOM 451 CG GLU A 106 21.632 11.000 12.947 1.00 1.00 C ATOM 452 CD GLU A 106 21.791 12.519 13.148 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.825 12.962 14.324 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.895 13.267 12.145 1.00 1.00 O ATOM 0 H GLU A 106 19.557 9.327 11.403 1.00 1.00 H new ATOM 0 HA GLU A 106 21.129 8.551 13.544 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.484 10.981 12.822 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.104 10.877 14.458 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.417 10.472 13.488 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.750 10.753 11.892 1.00 1.00 H new ATOM 461 N TRP A 107 17.905 8.655 14.303 1.00 1.00 N ATOM 462 CA TRP A 107 16.920 8.189 15.283 1.00 1.00 C ATOM 463 C TRP A 107 16.936 6.664 15.437 1.00 1.00 C ATOM 464 O TRP A 107 16.907 6.173 16.562 1.00 1.00 O ATOM 465 CB TRP A 107 15.518 8.720 14.935 1.00 1.00 C ATOM 466 CG TRP A 107 15.330 10.214 14.952 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.265 11.135 15.295 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.138 10.987 14.594 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.744 12.406 15.176 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.446 12.375 14.728 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.825 10.671 14.174 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.524 13.387 14.446 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.875 11.686 13.916 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.226 13.045 14.044 1.00 1.00 C ATOM 0 H TRP A 107 17.495 9.078 13.470 1.00 1.00 H new ATOM 0 HA TRP A 107 17.200 8.595 16.255 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.255 8.357 13.942 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.806 8.281 15.634 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.271 10.906 15.615 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.257 13.260 15.393 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.543 9.636 14.048 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.810 14.424 14.537 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.872 11.418 13.618 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.500 13.817 13.834 1.00 1.00 H new ATOM 485 N LYS A 108 17.064 5.902 14.340 1.00 1.00 N ATOM 486 CA LYS A 108 17.193 4.427 14.380 1.00 1.00 C ATOM 487 C LYS A 108 18.449 4.015 15.150 1.00 1.00 C ATOM 488 O LYS A 108 18.391 3.112 15.978 1.00 1.00 O ATOM 489 CB LYS A 108 17.184 3.824 12.956 1.00 1.00 C ATOM 490 CG LYS A 108 15.872 4.109 12.204 1.00 1.00 C ATOM 491 CD LYS A 108 15.824 3.478 10.799 1.00 1.00 C ATOM 492 CE LYS A 108 14.894 2.258 10.806 1.00 1.00 C ATOM 493 NZ LYS A 108 14.864 1.535 9.500 1.00 1.00 N ATOM 0 H LYS A 108 17.082 6.287 13.396 1.00 1.00 H new ATOM 0 HA LYS A 108 16.328 4.027 14.908 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.021 4.230 12.388 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.336 2.747 13.020 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.035 3.732 12.792 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.739 5.187 12.115 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.471 4.211 10.074 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.826 3.181 10.490 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.214 1.569 11.588 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.884 2.580 11.059 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.157 0.774 9.541 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.614 2.200 8.741 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.801 1.127 9.308 1.00 1.00 H new ATOM 507 N ALA A 109 19.552 4.736 14.954 1.00 1.00 N ATOM 508 CA ALA A 109 20.814 4.507 15.657 1.00 1.00 C ATOM 509 C ALA A 109 20.745 4.866 17.158 1.00 1.00 C ATOM 510 O ALA A 109 21.353 4.179 17.985 1.00 1.00 O ATOM 511 CB ALA A 109 21.905 5.323 14.953 1.00 1.00 C ATOM 0 H ALA A 109 19.595 5.509 14.290 1.00 1.00 H new ATOM 0 HA ALA A 109 21.041 3.441 15.620 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.858 5.169 15.459 1.00 1.00 H new ATOM 0 HB2 ALA A 109 21.989 5.000 13.915 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.645 6.381 14.983 1.00 1.00 H new ATOM 517 N LYS A 110 19.995 5.923 17.510 1.00 1.00 N ATOM 518 CA LYS A 110 19.970 6.508 18.871 1.00 1.00 C ATOM 519 C LYS A 110 18.802 6.064 19.773 1.00 1.00 C ATOM 520 O LYS A 110 18.932 6.159 20.994 1.00 1.00 O ATOM 521 CB LYS A 110 20.098 8.042 18.784 1.00 1.00 C ATOM 522 CG LYS A 110 21.537 8.427 18.378 1.00 1.00 C ATOM 523 CD LYS A 110 21.812 9.941 18.333 1.00 1.00 C ATOM 524 CE LYS A 110 21.375 10.597 17.010 1.00 1.00 C ATOM 525 NZ LYS A 110 21.777 12.035 16.961 1.00 1.00 N ATOM 0 H LYS A 110 19.380 6.405 16.854 1.00 1.00 H new ATOM 0 HA LYS A 110 20.838 6.096 19.385 1.00 1.00 H new ATOM 0 HB2 LYS A 110 19.388 8.434 18.056 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.849 8.492 19.745 1.00 1.00 H new ATOM 0 HG2 LYS A 110 22.233 7.966 19.079 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.748 8.004 17.396 1.00 1.00 H new ATOM 0 HD2 LYS A 110 21.291 10.423 19.160 1.00 1.00 H new ATOM 0 HD3 LYS A 110 22.878 10.115 18.483 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.822 10.063 16.171 1.00 1.00 H new ATOM 0 HE3 LYS A 110 20.294 10.515 16.900 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.737 12.373 15.978 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 21.128 12.597 17.547 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.747 12.137 17.323 1.00 1.00 H new ATOM 539 N TRP A 111 17.723 5.502 19.211 1.00 1.00 N ATOM 540 CA TRP A 111 16.562 4.974 19.959 1.00 1.00 C ATOM 541 C TRP A 111 16.094 3.570 19.532 1.00 1.00 C ATOM 542 O TRP A 111 15.240 2.979 20.197 1.00 1.00 O ATOM 543 CB TRP A 111 15.409 5.992 19.898 1.00 1.00 C ATOM 544 CG TRP A 111 15.673 7.234 20.697 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.608 7.318 22.046 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.142 8.541 20.247 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.015 8.575 22.459 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.371 9.367 21.390 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.429 9.101 18.988 1.00 1.00 C ATOM 550 CZ2 TRP A 111 16.857 10.678 21.287 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.947 10.409 18.872 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.154 11.199 20.015 1.00 1.00 C ATOM 0 H TRP A 111 17.626 5.397 18.201 1.00 1.00 H new ATOM 0 HA TRP A 111 16.897 4.840 20.988 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.231 6.268 18.859 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.497 5.520 20.263 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.287 6.523 22.703 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.047 8.877 23.433 1.00 1.00 H new ATOM 0 HE3 TRP A 111 16.250 8.520 18.095 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.001 11.280 22.172 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 17.186 10.806 17.896 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.540 12.203 19.917 1.00 1.00 H new ATOM 563 N GLY A 112 16.680 3.005 18.471 1.00 1.00 N ATOM 564 CA GLY A 112 16.437 1.640 17.993 1.00 1.00 C ATOM 565 C GLY A 112 15.546 1.602 16.744 1.00 1.00 C ATOM 566 O GLY A 112 14.488 2.237 16.733 1.00 1.00 O ATOM 0 H GLY A 112 17.362 3.505 17.900 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.391 1.162 17.769 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.968 1.059 18.787 1.00 1.00 H new ATOM 570 N PRO A 113 15.910 0.844 15.692 1.00 1.00 N ATOM 571 CA PRO A 113 15.146 0.815 14.445 1.00 1.00 C ATOM 572 C PRO A 113 13.721 0.275 14.616 1.00 1.00 C ATOM 573 O PRO A 113 12.801 0.791 13.993 1.00 1.00 O ATOM 574 CB PRO A 113 15.970 -0.030 13.464 1.00 1.00 C ATOM 575 CG PRO A 113 16.946 -0.806 14.336 1.00 1.00 C ATOM 576 CD PRO A 113 17.130 0.067 15.567 1.00 1.00 C ATOM 0 HA PRO A 113 14.997 1.828 14.072 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.332 -0.703 12.890 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.496 0.599 12.746 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.550 -1.787 14.600 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.893 -0.972 13.822 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.298 -0.542 16.456 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.998 0.718 15.458 1.00 1.00 H new ATOM 584 N GLU A 114 13.507 -0.707 15.497 1.00 1.00 N ATOM 585 CA GLU A 114 12.183 -1.284 15.755 1.00 1.00 C ATOM 586 C GLU A 114 11.249 -0.284 16.450 1.00 1.00 C ATOM 587 O GLU A 114 10.074 -0.169 16.095 1.00 1.00 O ATOM 588 CB GLU A 114 12.320 -2.557 16.605 1.00 1.00 C ATOM 589 CG GLU A 114 13.025 -3.694 15.853 1.00 1.00 C ATOM 590 CD GLU A 114 13.067 -4.977 16.706 1.00 1.00 C ATOM 591 OE1 GLU A 114 14.023 -5.155 17.501 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.149 -5.825 16.585 1.00 1.00 O ATOM 0 H GLU A 114 14.251 -1.127 16.054 1.00 1.00 H new ATOM 0 HA GLU A 114 11.739 -1.535 14.792 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.878 -2.326 17.512 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.330 -2.891 16.916 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.505 -3.893 14.916 1.00 1.00 H new ATOM 0 HG3 GLU A 114 14.040 -3.390 15.596 1.00 1.00 H new ATOM 599 N ALA A 115 11.789 0.477 17.407 1.00 1.00 N ATOM 600 CA ALA A 115 11.067 1.559 18.078 1.00 1.00 C ATOM 601 C ALA A 115 10.691 2.669 17.081 1.00 1.00 C ATOM 602 O ALA A 115 9.525 3.055 16.982 1.00 1.00 O ATOM 603 CB ALA A 115 11.940 2.103 19.215 1.00 1.00 C ATOM 0 H ALA A 115 12.746 0.358 17.739 1.00 1.00 H new ATOM 0 HA ALA A 115 10.135 1.175 18.493 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.413 2.911 19.724 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.152 1.304 19.925 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.876 2.482 18.805 1.00 1.00 H new ATOM 609 N VAL A 116 11.655 3.129 16.282 1.00 1.00 N ATOM 610 CA VAL A 116 11.441 4.183 15.284 1.00 1.00 C ATOM 611 C VAL A 116 10.463 3.750 14.186 1.00 1.00 C ATOM 612 O VAL A 116 9.596 4.526 13.800 1.00 1.00 O ATOM 613 CB VAL A 116 12.789 4.622 14.705 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.644 5.630 13.560 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.645 5.284 15.790 1.00 1.00 C ATOM 0 H VAL A 116 12.613 2.780 16.308 1.00 1.00 H new ATOM 0 HA VAL A 116 10.977 5.036 15.779 1.00 1.00 H new ATOM 0 HB VAL A 116 13.259 3.716 14.323 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.632 5.905 13.190 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.065 5.182 12.752 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.132 6.521 13.923 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.600 5.591 15.363 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.125 6.158 16.181 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.820 4.574 16.599 1.00 1.00 H new ATOM 625 N GLU A 117 10.518 2.504 13.706 1.00 1.00 N ATOM 626 CA GLU A 117 9.527 1.997 12.745 1.00 1.00 C ATOM 627 C GLU A 117 8.119 1.888 13.363 1.00 1.00 C ATOM 628 O GLU A 117 7.124 2.022 12.652 1.00 1.00 O ATOM 629 CB GLU A 117 9.988 0.659 12.146 1.00 1.00 C ATOM 630 CG GLU A 117 11.093 0.893 11.102 1.00 1.00 C ATOM 631 CD GLU A 117 11.723 -0.404 10.549 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.083 -1.486 10.577 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.866 -0.328 10.033 1.00 1.00 O ATOM 0 H GLU A 117 11.236 1.827 13.965 1.00 1.00 H new ATOM 0 HA GLU A 117 9.453 2.723 11.936 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.358 0.007 12.937 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.143 0.150 11.683 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.679 1.465 10.272 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.878 1.503 11.550 1.00 1.00 H new ATOM 640 N SER A 118 8.019 1.719 14.688 1.00 1.00 N ATOM 641 CA SER A 118 6.746 1.822 15.417 1.00 1.00 C ATOM 642 C SER A 118 6.243 3.280 15.534 1.00 1.00 C ATOM 643 O SER A 118 5.030 3.510 15.601 1.00 1.00 O ATOM 644 CB SER A 118 6.863 1.158 16.788 1.00 1.00 C ATOM 645 OG SER A 118 5.591 1.036 17.408 1.00 1.00 O ATOM 0 H SER A 118 8.818 1.507 15.286 1.00 1.00 H new ATOM 0 HA SER A 118 5.994 1.288 14.835 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.314 0.172 16.680 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.526 1.744 17.424 1.00 1.00 H new ATOM 0 HG SER A 118 5.693 0.607 18.283 1.00 1.00 H new ATOM 651 N TRP A 119 7.135 4.283 15.479 1.00 1.00 N ATOM 652 CA TRP A 119 6.764 5.708 15.395 1.00 1.00 C ATOM 653 C TRP A 119 6.159 6.094 14.028 1.00 1.00 C ATOM 654 O TRP A 119 5.561 7.168 13.914 1.00 1.00 O ATOM 655 CB TRP A 119 7.965 6.642 15.670 1.00 1.00 C ATOM 656 CG TRP A 119 8.779 6.477 16.923 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.431 5.762 18.021 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.080 7.077 17.240 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.432 5.839 18.967 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.470 6.640 18.544 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.976 7.942 16.565 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.678 7.027 19.142 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.165 8.382 17.182 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.523 7.919 18.460 1.00 1.00 C ATOM 0 H TRP A 119 8.143 4.128 15.492 1.00 1.00 H new ATOM 0 HA TRP A 119 6.007 5.841 16.168 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.648 6.547 14.826 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.588 7.665 15.662 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.508 5.214 18.138 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.407 5.362 19.868 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.745 8.270 15.562 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.955 6.645 20.113 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.807 9.082 16.668 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.445 8.248 18.917 1.00 1.00 H new ATOM 675 N ALA A 120 6.334 5.265 12.989 1.00 1.00 N ATOM 676 CA ALA A 120 5.885 5.575 11.628 1.00 1.00 C ATOM 677 C ALA A 120 4.350 5.725 11.499 1.00 1.00 C ATOM 678 O ALA A 120 3.575 4.987 12.115 1.00 1.00 O ATOM 679 CB ALA A 120 6.395 4.515 10.640 1.00 1.00 C ATOM 0 H ALA A 120 6.793 4.358 13.071 1.00 1.00 H new ATOM 0 HA ALA A 120 6.312 6.548 11.384 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.053 4.760 9.635 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.485 4.495 10.658 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.010 3.536 10.926 1.00 1.00 H new ATOM 685 N THR A 121 3.918 6.626 10.610 1.00 1.00 N ATOM 686 CA THR A 121 2.521 6.819 10.172 1.00 1.00 C ATOM 687 C THR A 121 2.450 7.072 8.672 1.00 1.00 C ATOM 688 O THR A 121 2.997 8.040 8.155 1.00 1.00 O ATOM 689 CB THR A 121 1.814 7.980 10.901 1.00 1.00 C ATOM 690 OG1 THR A 121 2.697 9.017 11.295 1.00 1.00 O ATOM 691 CG2 THR A 121 1.080 7.519 12.151 1.00 1.00 C ATOM 0 H THR A 121 4.559 7.274 10.152 1.00 1.00 H new ATOM 0 HA THR A 121 2.003 5.894 10.425 1.00 1.00 H new ATOM 0 HB THR A 121 1.109 8.362 10.163 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.560 9.221 12.244 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.600 8.374 12.627 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.324 6.783 11.878 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.790 7.069 12.845 1.00 1.00 H new ATOM 699 N LEU A 122 1.762 6.182 7.959 1.00 1.00 N ATOM 700 CA LEU A 122 1.451 6.342 6.537 1.00 1.00 C ATOM 701 C LEU A 122 0.543 7.562 6.313 1.00 1.00 C ATOM 702 O LEU A 122 -0.468 7.713 7.002 1.00 1.00 O ATOM 703 CB LEU A 122 0.769 5.048 6.057 1.00 1.00 C ATOM 704 CG LEU A 122 1.727 3.848 5.948 1.00 1.00 C ATOM 705 CD1 LEU A 122 0.933 2.551 5.806 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.642 3.972 4.726 1.00 1.00 C ATOM 0 H LEU A 122 1.399 5.316 8.358 1.00 1.00 H new ATOM 0 HA LEU A 122 2.363 6.515 5.966 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -0.038 4.796 6.745 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.313 5.228 5.083 1.00 1.00 H new ATOM 0 HG LEU A 122 2.330 3.835 6.856 1.00 1.00 H new ATOM 0 HD11 LEU A 122 1.621 1.709 5.730 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.293 2.419 6.679 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.317 2.598 4.908 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.305 3.108 4.679 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.036 4.014 3.821 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.236 4.882 4.807 1.00 1.00 H new ATOM 718 N LEU A 123 0.881 8.401 5.328 1.00 1.00 N ATOM 719 CA LEU A 123 0.097 9.582 4.941 1.00 1.00 C ATOM 720 C LEU A 123 -0.545 9.417 3.547 1.00 1.00 C ATOM 721 O LEU A 123 -0.141 8.557 2.758 1.00 1.00 O ATOM 722 CB LEU A 123 0.986 10.847 4.955 1.00 1.00 C ATOM 723 CG LEU A 123 1.731 11.191 6.258 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.283 12.611 6.118 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.830 11.167 7.492 1.00 1.00 C ATOM 0 H LEU A 123 1.723 8.277 4.766 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.705 9.689 5.671 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.728 10.743 4.163 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.359 11.699 4.694 1.00 1.00 H new ATOM 0 HG LEU A 123 2.508 10.440 6.400 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.818 12.885 7.028 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.965 12.654 5.269 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.460 13.307 5.957 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.417 11.418 8.376 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.027 11.894 7.371 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.402 10.171 7.611 1.00 1.00 H new ATOM 737 N GLY A 124 -1.502 10.295 3.224 1.00 1.00 N ATOM 738 CA GLY A 124 -2.182 10.346 1.915 1.00 1.00 C ATOM 739 C GLY A 124 -2.552 11.764 1.445 1.00 1.00 C ATOM 740 O GLY A 124 -3.491 11.922 0.661 1.00 1.00 O ATOM 0 H GLY A 124 -1.835 11.006 3.875 1.00 1.00 H new ATOM 0 HA2 GLY A 124 -1.538 9.885 1.166 1.00 1.00 H new ATOM 0 HA3 GLY A 124 -3.090 9.745 1.967 1.00 1.00 H new ATOM 744 N HIS A 125 -1.855 12.796 1.949 1.00 1.00 N ATOM 745 CA HIS A 125 -2.061 14.210 1.581 1.00 1.00 C ATOM 746 C HIS A 125 -1.788 14.497 0.087 1.00 1.00 C ATOM 747 O HIS A 125 -0.761 14.014 -0.453 1.00 1.00 O ATOM 748 CB HIS A 125 -1.246 15.126 2.520 1.00 1.00 C ATOM 749 CG HIS A 125 0.247 14.884 2.579 1.00 1.00 C ATOM 750 ND1 HIS A 125 1.047 14.450 1.541 1.00 1.00 N ATOM 751 CD2 HIS A 125 1.062 15.118 3.652 1.00 1.00 C ATOM 752 CE1 HIS A 125 2.325 14.418 1.970 1.00 1.00 C ATOM 753 NE2 HIS A 125 2.355 14.812 3.259 1.00 1.00 N ATOM 0 H HIS A 125 -1.115 12.669 2.640 1.00 1.00 H new ATOM 0 HA HIS A 125 -3.119 14.435 1.718 1.00 1.00 H new ATOM 0 HB2 HIS A 125 -1.411 16.159 2.215 1.00 1.00 H new ATOM 0 HB3 HIS A 125 -1.647 15.023 3.528 1.00 1.00 H new ATOM 0 HD1 HIS A 125 0.726 14.196 0.607 1.00 1.00 H new ATOM 0 HD2 HIS A 125 0.755 15.475 4.624 1.00 1.00 H new ATOM 0 HE1 HIS A 125 3.181 14.126 1.380 1.00 1.00 H new ATOM 0 HE2 HIS A 125 3.188 14.874 3.845 1.00 1.00 H new TER 762 HIS A 125