USER MOD reduce.3.24.130724 H: found=0, std=0, add=598, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 598 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 28 TYR OH : rot 180:sc= 0.617 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -117:sc= 0.798 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= -0.3 (180deg=-1.81!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HE2:sc= 0.722 K(o=0.72,f=-5.3!) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= 1.12 (180deg=0.106) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -152:sc= -0.109 (180deg=-0.841) USER MOD Single : A 29 SER OG : rot -63:sc= 0.908 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -4.05! F(o=-4.8,f=-4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -6.4! C(o=-6.4!,f=-11!) USER MOD Single : A 35 THR OG1 : rot -83:sc= 0.467 USER MOD Single : A 40 ASN : amide:sc= 0.481 K(o=0.48,f=-6.9!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.19 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= -0.732 K(o=-0.73,f=-5.8!) USER MOD Single : A 62 LYS NZ :NH3+ 163:sc= -0.7 (180deg=-2.48!) USER MOD Single : A 64 THR OG1 : rot 92:sc= 1.09 USER MOD Single : A 65 SER OG : rot 156:sc= 0.0609 USER MOD Single : A 66 LYS NZ :NH3+ -108:sc= 1.14 (180deg=-0.611) USER MOD Single : A 70 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 158:sc= 1.19 (180deg=0.736) USER MOD Single : A 73 TYR OH : rot 30:sc= -2.54 USER MOD Single : A 76 LYS NZ :NH3+ -120:sc= 0.629 (180deg=-0.0215) USER MOD Single : A 81 LYS NZ :NH3+ -131:sc= 1.77 (180deg=0.37) USER MOD Single : A 82 LYS NZ :NH3+ 166:sc= 1.21 (180deg=0.261) USER MOD Single : A 83 LYS NZ :NH3+ 135:sc= -3.51! (180deg=-6.14!) USER MOD Single : A 84 TYR OH : rot -9:sc= 1.81 USER MOD ----------------------------------------------------------------- ATOM 41 N GLU A 4 5.045 2.443 -1.338 1.00 0.85 N ATOM 42 CA GLU A 4 5.743 1.427 -0.487 1.00 0.92 C ATOM 43 C GLU A 4 7.084 1.116 -1.140 1.00 0.76 C ATOM 44 O GLU A 4 8.102 0.843 -0.541 1.00 0.85 O ATOM 45 CB GLU A 4 4.800 0.219 -0.390 1.00 0.96 C ATOM 46 CG GLU A 4 3.651 0.496 0.651 1.00 1.46 C ATOM 47 CD GLU A 4 2.648 -0.670 0.727 1.00 1.02 C ATOM 48 OE1 GLU A 4 2.021 -0.903 -0.290 1.00 1.90 O ATOM 49 OE2 GLU A 4 2.561 -1.254 1.790 1.00 1.31 O ATOM 0 HA GLU A 4 5.960 1.766 0.526 1.00 0.92 H new ATOM 0 HB2 GLU A 4 4.369 0.008 -1.368 1.00 0.96 H new ATOM 0 HB3 GLU A 4 5.363 -0.666 -0.092 1.00 0.96 H new ATOM 0 HG2 GLU A 4 4.087 0.664 1.636 1.00 1.46 H new ATOM 0 HG3 GLU A 4 3.125 1.410 0.375 1.00 1.46 H new ATOM 56 N PHE A 5 6.956 1.197 -2.421 1.00 0.53 N ATOM 57 CA PHE A 5 8.021 0.991 -3.394 1.00 0.38 C ATOM 58 C PHE A 5 9.034 2.168 -3.231 1.00 0.32 C ATOM 59 O PHE A 5 10.218 1.939 -3.153 1.00 0.20 O ATOM 60 CB PHE A 5 7.270 0.967 -4.681 1.00 0.45 C ATOM 61 CG PHE A 5 8.283 1.125 -5.771 1.00 0.28 C ATOM 62 CD1 PHE A 5 8.663 2.399 -6.062 1.00 1.41 C ATOM 63 CD2 PHE A 5 8.837 0.053 -6.427 1.00 0.97 C ATOM 64 CE1 PHE A 5 9.614 2.628 -7.018 1.00 1.33 C ATOM 65 CE2 PHE A 5 9.793 0.267 -7.387 1.00 1.06 C ATOM 66 CZ PHE A 5 10.179 1.558 -7.679 1.00 0.09 C ATOM 0 H PHE A 5 6.063 1.420 -2.860 1.00 0.53 H new ATOM 0 HA PHE A 5 8.623 0.087 -3.300 1.00 0.38 H new ATOM 0 HB2 PHE A 5 6.723 0.031 -4.793 1.00 0.45 H new ATOM 0 HB3 PHE A 5 6.535 1.771 -4.716 1.00 0.45 H new ATOM 0 HD1 PHE A 5 8.213 3.229 -5.538 1.00 1.41 H new ATOM 0 HD2 PHE A 5 8.522 -0.952 -6.188 1.00 0.97 H new ATOM 0 HE1 PHE A 5 9.919 3.637 -7.253 1.00 1.33 H new ATOM 0 HE2 PHE A 5 10.239 -0.567 -7.909 1.00 1.06 H new ATOM 0 HZ PHE A 5 10.932 1.733 -8.433 1.00 0.09 H new ATOM 76 N ASP A 6 8.582 3.403 -3.195 1.00 0.46 N ATOM 77 CA ASP A 6 9.500 4.560 -3.029 1.00 0.50 C ATOM 78 C ASP A 6 10.236 4.359 -1.711 1.00 0.38 C ATOM 79 O ASP A 6 11.434 4.516 -1.560 1.00 0.38 O ATOM 80 CB ASP A 6 8.601 5.796 -3.066 1.00 0.81 C ATOM 81 CG ASP A 6 8.050 6.044 -4.458 1.00 1.21 C ATOM 82 OD1 ASP A 6 8.660 5.574 -5.403 1.00 1.87 O ATOM 83 OD2 ASP A 6 7.033 6.706 -4.491 1.00 1.47 O ATOM 0 H ASP A 6 7.596 3.653 -3.276 1.00 0.46 H new ATOM 0 HA ASP A 6 10.263 4.668 -3.800 1.00 0.50 H new ATOM 0 HB2 ASP A 6 7.776 5.668 -2.365 1.00 0.81 H new ATOM 0 HB3 ASP A 6 9.166 6.668 -2.737 1.00 0.81 H new ATOM 88 N LYS A 7 9.443 3.995 -0.748 1.00 0.41 N ATOM 89 CA LYS A 7 10.012 3.737 0.611 1.00 0.40 C ATOM 90 C LYS A 7 11.132 2.726 0.318 1.00 0.25 C ATOM 91 O LYS A 7 12.259 2.958 0.693 1.00 0.18 O ATOM 92 CB LYS A 7 8.959 3.120 1.538 1.00 0.51 C ATOM 93 CG LYS A 7 9.617 2.898 2.932 1.00 0.67 C ATOM 94 CD LYS A 7 9.650 4.250 3.707 1.00 2.21 C ATOM 95 CE LYS A 7 10.572 4.174 4.935 1.00 2.80 C ATOM 96 NZ LYS A 7 11.991 4.264 4.475 1.00 3.17 N ATOM 0 H LYS A 7 8.435 3.864 -0.835 1.00 0.41 H new ATOM 0 HA LYS A 7 10.357 4.640 1.114 1.00 0.40 H new ATOM 0 HB2 LYS A 7 8.095 3.779 1.625 1.00 0.51 H new ATOM 0 HB3 LYS A 7 8.600 2.175 1.131 1.00 0.51 H new ATOM 0 HG2 LYS A 7 9.055 2.155 3.498 1.00 0.67 H new ATOM 0 HG3 LYS A 7 10.628 2.510 2.812 1.00 0.67 H new ATOM 0 HD2 LYS A 7 9.992 5.043 3.042 1.00 2.21 H new ATOM 0 HD3 LYS A 7 8.641 4.513 4.024 1.00 2.21 H new ATOM 0 HE2 LYS A 7 10.347 4.985 5.627 1.00 2.80 H new ATOM 0 HE3 LYS A 7 10.408 3.241 5.474 1.00 2.80 H new ATOM 0 HZ1 LYS A 7 12.610 3.793 5.165 1.00 3.17 H new ATOM 0 HZ2 LYS A 7 12.086 3.798 3.550 1.00 3.17 H new ATOM 0 HZ3 LYS A 7 12.265 5.263 4.389 1.00 3.17 H new ATOM 110 N ALA A 8 10.816 1.633 -0.334 1.00 0.27 N ATOM 111 CA ALA A 8 11.908 0.653 -0.642 1.00 0.26 C ATOM 112 C ALA A 8 13.056 1.456 -1.310 1.00 0.25 C ATOM 113 O ALA A 8 14.175 1.376 -0.876 1.00 0.29 O ATOM 114 CB ALA A 8 11.385 -0.407 -1.589 1.00 0.23 C ATOM 0 H ALA A 8 9.882 1.381 -0.658 1.00 0.27 H new ATOM 0 HA ALA A 8 12.262 0.153 0.260 1.00 0.26 H new ATOM 0 HB1 ALA A 8 12.179 -1.119 -1.813 1.00 0.23 H new ATOM 0 HB2 ALA A 8 10.549 -0.930 -1.124 1.00 0.23 H new ATOM 0 HB3 ALA A 8 11.050 0.064 -2.513 1.00 0.23 H new ATOM 120 N ALA A 9 12.782 2.211 -2.338 1.00 0.21 N ATOM 121 CA ALA A 9 13.829 3.023 -3.030 1.00 0.24 C ATOM 122 C ALA A 9 14.689 3.881 -2.089 1.00 0.28 C ATOM 123 O ALA A 9 15.845 4.131 -2.364 1.00 0.43 O ATOM 124 CB ALA A 9 13.153 3.938 -4.007 1.00 0.33 C ATOM 0 H ALA A 9 11.849 2.303 -2.740 1.00 0.21 H new ATOM 0 HA ALA A 9 14.501 2.313 -3.511 1.00 0.24 H new ATOM 0 HB1 ALA A 9 13.903 4.539 -4.522 1.00 0.33 H new ATOM 0 HB2 ALA A 9 12.599 3.347 -4.736 1.00 0.33 H new ATOM 0 HB3 ALA A 9 12.465 4.595 -3.474 1.00 0.33 H new ATOM 130 N GLU A 10 14.095 4.282 -1.006 1.00 0.24 N ATOM 131 CA GLU A 10 14.801 5.131 -0.005 1.00 0.26 C ATOM 132 C GLU A 10 15.698 4.146 0.687 1.00 0.21 C ATOM 133 O GLU A 10 16.909 4.251 0.677 1.00 0.18 O ATOM 134 CB GLU A 10 13.816 5.683 1.017 1.00 0.41 C ATOM 135 CG GLU A 10 12.727 6.723 0.635 1.00 0.62 C ATOM 136 CD GLU A 10 11.730 6.865 1.827 1.00 1.51 C ATOM 137 OE1 GLU A 10 12.016 6.333 2.903 1.00 2.32 O ATOM 138 OE2 GLU A 10 10.720 7.504 1.597 1.00 2.37 O ATOM 0 H GLU A 10 13.131 4.054 -0.764 1.00 0.24 H new ATOM 0 HA GLU A 10 15.315 5.979 -0.457 1.00 0.26 H new ATOM 0 HB2 GLU A 10 13.296 4.827 1.446 1.00 0.41 H new ATOM 0 HB3 GLU A 10 14.409 6.128 1.816 1.00 0.41 H new ATOM 0 HG2 GLU A 10 13.186 7.686 0.410 1.00 0.62 H new ATOM 0 HG3 GLU A 10 12.199 6.404 -0.263 1.00 0.62 H new ATOM 145 N GLU A 11 15.012 3.190 1.232 1.00 0.19 N ATOM 146 CA GLU A 11 15.627 2.097 1.990 1.00 0.17 C ATOM 147 C GLU A 11 16.824 1.554 1.217 1.00 0.15 C ATOM 148 O GLU A 11 17.931 1.596 1.703 1.00 0.17 O ATOM 149 CB GLU A 11 14.431 1.181 2.200 1.00 0.29 C ATOM 150 CG GLU A 11 13.516 1.783 3.303 1.00 0.37 C ATOM 151 CD GLU A 11 13.171 0.921 4.520 1.00 0.57 C ATOM 152 OE1 GLU A 11 13.356 -0.293 4.501 1.00 0.59 O ATOM 153 OE2 GLU A 11 12.704 1.611 5.415 1.00 1.48 O ATOM 0 H GLU A 11 13.996 3.128 1.174 1.00 0.19 H new ATOM 0 HA GLU A 11 16.084 2.328 2.952 1.00 0.17 H new ATOM 0 HB2 GLU A 11 13.875 1.070 1.269 1.00 0.29 H new ATOM 0 HB3 GLU A 11 14.766 0.186 2.492 1.00 0.29 H new ATOM 0 HG2 GLU A 11 13.991 2.694 3.667 1.00 0.37 H new ATOM 0 HG3 GLU A 11 12.579 2.079 2.831 1.00 0.37 H new ATOM 160 N VAL A 12 16.638 1.059 0.030 1.00 0.15 N ATOM 161 CA VAL A 12 17.733 0.521 -0.790 1.00 0.16 C ATOM 162 C VAL A 12 18.782 1.620 -0.929 1.00 0.19 C ATOM 163 O VAL A 12 19.963 1.354 -0.871 1.00 0.16 O ATOM 164 CB VAL A 12 17.074 0.091 -2.097 1.00 0.15 C ATOM 165 CG1 VAL A 12 17.145 1.098 -3.199 1.00 0.13 C ATOM 166 CG2 VAL A 12 17.655 -1.191 -2.529 1.00 0.16 C ATOM 0 H VAL A 12 15.723 1.007 -0.419 1.00 0.15 H new ATOM 0 HA VAL A 12 18.256 -0.339 -0.373 1.00 0.16 H new ATOM 0 HB VAL A 12 16.010 -0.012 -1.885 1.00 0.15 H new ATOM 0 HG11 VAL A 12 16.650 0.702 -4.086 1.00 0.13 H new ATOM 0 HG12 VAL A 12 16.648 2.016 -2.886 1.00 0.13 H new ATOM 0 HG13 VAL A 12 18.189 1.311 -3.430 1.00 0.13 H new ATOM 0 HG21 VAL A 12 17.189 -1.505 -3.463 1.00 0.16 H new ATOM 0 HG22 VAL A 12 18.728 -1.072 -2.681 1.00 0.16 H new ATOM 0 HG23 VAL A 12 17.479 -1.947 -1.763 1.00 0.16 H new ATOM 176 N LYS A 13 18.356 2.846 -1.099 1.00 0.29 N ATOM 177 CA LYS A 13 19.335 3.952 -1.230 1.00 0.35 C ATOM 178 C LYS A 13 20.182 4.129 0.039 1.00 0.31 C ATOM 179 O LYS A 13 21.117 4.901 0.065 1.00 0.34 O ATOM 180 CB LYS A 13 18.571 5.247 -1.552 1.00 0.46 C ATOM 181 CG LYS A 13 18.549 5.458 -3.060 1.00 0.45 C ATOM 182 CD LYS A 13 18.149 6.929 -3.352 1.00 0.83 C ATOM 183 CE LYS A 13 18.728 7.290 -4.695 1.00 0.73 C ATOM 184 NZ LYS A 13 18.442 8.723 -4.990 1.00 1.57 N ATOM 0 H LYS A 13 17.376 3.122 -1.152 1.00 0.29 H new ATOM 0 HA LYS A 13 20.027 3.710 -2.036 1.00 0.35 H new ATOM 0 HB2 LYS A 13 17.553 5.187 -1.167 1.00 0.46 H new ATOM 0 HB3 LYS A 13 19.048 6.096 -1.062 1.00 0.46 H new ATOM 0 HG2 LYS A 13 19.529 5.241 -3.486 1.00 0.45 H new ATOM 0 HG3 LYS A 13 17.840 4.774 -3.527 1.00 0.45 H new ATOM 0 HD2 LYS A 13 17.065 7.039 -3.359 1.00 0.83 H new ATOM 0 HD3 LYS A 13 18.532 7.593 -2.577 1.00 0.83 H new ATOM 0 HE2 LYS A 13 19.804 7.115 -4.698 1.00 0.73 H new ATOM 0 HE3 LYS A 13 18.299 6.655 -5.470 1.00 0.73 H new ATOM 0 HZ1 LYS A 13 18.841 8.973 -5.917 1.00 1.57 H new ATOM 0 HZ2 LYS A 13 17.413 8.876 -5.004 1.00 1.57 H new ATOM 0 HZ3 LYS A 13 18.871 9.321 -4.255 1.00 1.57 H new ATOM 198 N HIS A 14 19.829 3.397 1.058 1.00 0.33 N ATOM 199 CA HIS A 14 20.573 3.473 2.343 1.00 0.42 C ATOM 200 C HIS A 14 21.393 2.173 2.506 1.00 0.41 C ATOM 201 O HIS A 14 22.040 1.991 3.519 1.00 0.57 O ATOM 202 CB HIS A 14 19.562 3.634 3.534 1.00 0.61 C ATOM 203 CG HIS A 14 18.882 5.012 3.559 1.00 0.75 C ATOM 204 ND1 HIS A 14 17.874 5.378 2.841 1.00 0.57 N ATOM 205 CD2 HIS A 14 19.168 6.135 4.316 1.00 1.18 C ATOM 206 CE1 HIS A 14 17.554 6.607 3.116 1.00 0.81 C ATOM 207 NE2 HIS A 14 18.337 7.115 4.030 1.00 1.20 N ATOM 0 H HIS A 14 19.047 2.742 1.054 1.00 0.33 H new ATOM 0 HA HIS A 14 21.242 4.334 2.344 1.00 0.42 H new ATOM 0 HB2 HIS A 14 18.799 2.859 3.463 1.00 0.61 H new ATOM 0 HB3 HIS A 14 20.089 3.477 4.475 1.00 0.61 H new ATOM 0 HD1 HIS A 14 17.398 4.789 2.158 1.00 0.57 H new ATOM 0 HD2 HIS A 14 19.965 6.199 5.042 1.00 1.18 H new ATOM 0 HE1 HIS A 14 16.741 7.142 2.647 1.00 0.81 H new ATOM 215 N LEU A 15 21.393 1.275 1.548 1.00 0.33 N ATOM 216 CA LEU A 15 22.181 0.041 1.724 1.00 0.42 C ATOM 217 C LEU A 15 23.682 0.246 1.831 1.00 0.65 C ATOM 218 O LEU A 15 24.397 0.265 0.847 1.00 0.89 O ATOM 219 CB LEU A 15 21.857 -0.844 0.572 1.00 0.40 C ATOM 220 CG LEU A 15 20.437 -1.347 0.709 1.00 0.34 C ATOM 221 CD1 LEU A 15 20.164 -2.058 -0.568 1.00 0.55 C ATOM 222 CD2 LEU A 15 20.296 -2.365 1.833 1.00 0.34 C ATOM 0 H LEU A 15 20.884 1.353 0.667 1.00 0.33 H new ATOM 0 HA LEU A 15 21.906 -0.398 2.683 1.00 0.42 H new ATOM 0 HB2 LEU A 15 21.972 -0.298 -0.364 1.00 0.40 H new ATOM 0 HB3 LEU A 15 22.551 -1.684 0.538 1.00 0.40 H new ATOM 0 HG LEU A 15 19.763 -0.518 0.924 1.00 0.34 H new ATOM 0 HD11 LEU A 15 19.150 -2.456 -0.553 1.00 0.55 H new ATOM 0 HD12 LEU A 15 20.269 -1.363 -1.401 1.00 0.55 H new ATOM 0 HD13 LEU A 15 20.874 -2.877 -0.687 1.00 0.55 H new ATOM 0 HD21 LEU A 15 19.260 -2.698 1.894 1.00 0.34 H new ATOM 0 HD22 LEU A 15 20.941 -3.220 1.632 1.00 0.34 H new ATOM 0 HD23 LEU A 15 20.586 -1.906 2.778 1.00 0.34 H new ATOM 234 N LYS A 16 24.041 0.406 3.084 1.00 0.51 N ATOM 235 CA LYS A 16 25.439 0.617 3.570 1.00 0.63 C ATOM 236 C LYS A 16 26.505 0.210 2.570 1.00 0.54 C ATOM 237 O LYS A 16 27.523 0.856 2.443 1.00 0.47 O ATOM 238 CB LYS A 16 25.604 -0.178 4.880 1.00 0.99 C ATOM 239 CG LYS A 16 25.008 0.531 6.120 1.00 0.70 C ATOM 240 CD LYS A 16 25.264 -0.445 7.324 1.00 1.67 C ATOM 241 CE LYS A 16 24.743 0.061 8.683 1.00 1.67 C ATOM 242 NZ LYS A 16 23.275 0.280 8.547 1.00 2.09 N ATOM 0 H LYS A 16 23.361 0.397 3.844 1.00 0.51 H new ATOM 0 HA LYS A 16 25.584 1.686 3.725 1.00 0.63 H new ATOM 0 HB2 LYS A 16 25.127 -1.152 4.766 1.00 0.99 H new ATOM 0 HB3 LYS A 16 26.665 -0.361 5.052 1.00 0.99 H new ATOM 0 HG2 LYS A 16 25.486 1.496 6.288 1.00 0.70 H new ATOM 0 HG3 LYS A 16 23.943 0.722 5.989 1.00 0.70 H new ATOM 0 HD2 LYS A 16 24.794 -1.403 7.104 1.00 1.67 H new ATOM 0 HD3 LYS A 16 26.336 -0.627 7.406 1.00 1.67 H new ATOM 0 HE2 LYS A 16 24.951 -0.666 9.468 1.00 1.67 H new ATOM 0 HE3 LYS A 16 25.244 0.987 8.965 1.00 1.67 H new ATOM 0 HZ1 LYS A 16 22.847 0.357 9.491 1.00 2.09 H new ATOM 0 HZ2 LYS A 16 23.103 1.157 8.016 1.00 2.09 H new ATOM 0 HZ3 LYS A 16 22.850 -0.521 8.038 1.00 2.09 H new ATOM 256 N THR A 17 26.238 -0.876 1.914 1.00 0.59 N ATOM 257 CA THR A 17 27.170 -1.406 0.894 1.00 0.59 C ATOM 258 C THR A 17 26.646 -1.863 -0.471 1.00 0.51 C ATOM 259 O THR A 17 26.108 -2.949 -0.541 1.00 0.52 O ATOM 260 CB THR A 17 27.950 -2.573 1.515 1.00 0.82 C ATOM 261 OG1 THR A 17 28.880 -1.970 2.405 1.00 0.73 O ATOM 262 CG2 THR A 17 28.820 -3.237 0.496 1.00 1.00 C ATOM 0 H THR A 17 25.393 -1.431 2.046 1.00 0.59 H new ATOM 0 HA THR A 17 27.755 -0.522 0.638 1.00 0.59 H new ATOM 0 HB THR A 17 27.251 -3.284 1.956 1.00 0.82 H new ATOM 0 HG1 THR A 17 29.415 -2.666 2.841 1.00 0.73 H new ATOM 0 HG21 THR A 17 29.362 -4.060 0.961 1.00 1.00 H new ATOM 0 HG22 THR A 17 28.202 -3.622 -0.315 1.00 1.00 H new ATOM 0 HG23 THR A 17 29.531 -2.513 0.098 1.00 1.00 H new ATOM 270 N LYS A 18 26.779 -1.015 -1.477 1.00 0.51 N ATOM 271 CA LYS A 18 26.377 -1.284 -2.894 1.00 0.59 C ATOM 272 C LYS A 18 26.194 -2.797 -3.087 1.00 0.62 C ATOM 273 O LYS A 18 27.147 -3.531 -3.263 1.00 0.70 O ATOM 274 CB LYS A 18 27.511 -0.692 -3.793 1.00 0.77 C ATOM 275 CG LYS A 18 28.810 -1.561 -3.905 1.00 0.46 C ATOM 276 CD LYS A 18 29.927 -0.753 -4.630 1.00 0.60 C ATOM 277 CE LYS A 18 30.849 -0.048 -3.617 1.00 1.87 C ATOM 278 NZ LYS A 18 31.877 -1.021 -3.091 1.00 2.49 N ATOM 0 H LYS A 18 27.179 -0.085 -1.352 1.00 0.51 H new ATOM 0 HA LYS A 18 25.427 -0.821 -3.161 1.00 0.59 H new ATOM 0 HB2 LYS A 18 27.112 -0.537 -4.795 1.00 0.77 H new ATOM 0 HB3 LYS A 18 27.784 0.289 -3.403 1.00 0.77 H new ATOM 0 HG2 LYS A 18 29.148 -1.855 -2.911 1.00 0.46 H new ATOM 0 HG3 LYS A 18 28.598 -2.479 -4.454 1.00 0.46 H new ATOM 0 HD2 LYS A 18 30.516 -1.423 -5.257 1.00 0.60 H new ATOM 0 HD3 LYS A 18 29.474 -0.013 -5.290 1.00 0.60 H new ATOM 0 HE2 LYS A 18 31.346 0.798 -4.092 1.00 1.87 H new ATOM 0 HE3 LYS A 18 30.259 0.352 -2.792 1.00 1.87 H new ATOM 0 HZ1 LYS A 18 32.495 -0.538 -2.408 1.00 2.49 H new ATOM 0 HZ2 LYS A 18 31.396 -1.814 -2.621 1.00 2.49 H new ATOM 0 HZ3 LYS A 18 32.449 -1.382 -3.881 1.00 2.49 H new ATOM 292 N PRO A 19 24.979 -3.243 -3.006 1.00 0.56 N ATOM 293 CA PRO A 19 24.710 -4.684 -3.177 1.00 0.59 C ATOM 294 C PRO A 19 25.382 -5.319 -4.398 1.00 0.61 C ATOM 295 O PRO A 19 25.805 -4.633 -5.304 1.00 0.76 O ATOM 296 CB PRO A 19 23.223 -4.721 -3.187 1.00 0.56 C ATOM 297 CG PRO A 19 22.871 -3.520 -2.225 1.00 0.50 C ATOM 298 CD PRO A 19 23.770 -2.435 -2.714 1.00 0.46 C ATOM 0 HA PRO A 19 25.144 -5.299 -2.389 1.00 0.59 H new ATOM 0 HB2 PRO A 19 22.816 -4.578 -4.188 1.00 0.56 H new ATOM 0 HB3 PRO A 19 22.834 -5.670 -2.818 1.00 0.56 H new ATOM 0 HG2 PRO A 19 21.820 -3.238 -2.296 1.00 0.50 H new ATOM 0 HG3 PRO A 19 23.065 -3.767 -1.181 1.00 0.50 H new ATOM 0 HD2 PRO A 19 23.378 -1.931 -3.597 1.00 0.46 H new ATOM 0 HD3 PRO A 19 23.949 -1.667 -1.962 1.00 0.46 H new ATOM 306 N ALA A 20 25.470 -6.617 -4.393 1.00 0.46 N ATOM 307 CA ALA A 20 26.111 -7.334 -5.541 1.00 0.47 C ATOM 308 C ALA A 20 25.595 -6.697 -6.838 1.00 0.42 C ATOM 309 O ALA A 20 24.396 -6.579 -7.022 1.00 0.46 O ATOM 310 CB ALA A 20 25.729 -8.804 -5.448 1.00 0.54 C ATOM 0 H ALA A 20 25.127 -7.219 -3.645 1.00 0.46 H new ATOM 0 HA ALA A 20 27.198 -7.257 -5.522 1.00 0.47 H new ATOM 0 HB1 ALA A 20 26.183 -9.351 -6.274 1.00 0.54 H new ATOM 0 HB2 ALA A 20 26.085 -9.213 -4.502 1.00 0.54 H new ATOM 0 HB3 ALA A 20 24.645 -8.902 -5.501 1.00 0.54 H new ATOM 316 N ASP A 21 26.476 -6.297 -7.708 1.00 0.38 N ATOM 317 CA ASP A 21 25.994 -5.668 -8.966 1.00 0.36 C ATOM 318 C ASP A 21 24.859 -6.484 -9.581 1.00 0.40 C ATOM 319 O ASP A 21 24.040 -5.934 -10.269 1.00 0.56 O ATOM 320 CB ASP A 21 27.250 -5.499 -9.843 1.00 0.32 C ATOM 321 CG ASP A 21 28.198 -4.690 -8.973 1.00 0.20 C ATOM 322 OD1 ASP A 21 27.876 -3.530 -8.759 1.00 1.03 O ATOM 323 OD2 ASP A 21 29.172 -5.291 -8.573 1.00 0.81 O ATOM 0 H ASP A 21 27.488 -6.375 -7.607 1.00 0.38 H new ATOM 0 HA ASP A 21 25.537 -4.689 -8.821 1.00 0.36 H new ATOM 0 HB2 ASP A 21 27.681 -6.463 -10.114 1.00 0.32 H new ATOM 0 HB3 ASP A 21 27.021 -4.980 -10.774 1.00 0.32 H new ATOM 328 N GLU A 22 24.791 -7.758 -9.352 1.00 0.31 N ATOM 329 CA GLU A 22 23.705 -8.599 -9.897 1.00 0.30 C ATOM 330 C GLU A 22 22.432 -8.240 -9.081 1.00 0.25 C ATOM 331 O GLU A 22 21.365 -8.017 -9.634 1.00 0.29 O ATOM 332 CB GLU A 22 24.159 -10.074 -9.728 1.00 0.26 C ATOM 333 CG GLU A 22 25.571 -10.234 -10.415 1.00 0.29 C ATOM 334 CD GLU A 22 26.746 -10.313 -9.422 1.00 1.82 C ATOM 335 OE1 GLU A 22 26.835 -9.433 -8.585 1.00 3.25 O ATOM 336 OE2 GLU A 22 27.496 -11.260 -9.571 1.00 1.80 O ATOM 0 H GLU A 22 25.471 -8.268 -8.788 1.00 0.31 H new ATOM 0 HA GLU A 22 23.486 -8.441 -10.953 1.00 0.30 H new ATOM 0 HB2 GLU A 22 24.218 -10.335 -8.671 1.00 0.26 H new ATOM 0 HB3 GLU A 22 23.435 -10.750 -10.184 1.00 0.26 H new ATOM 0 HG2 GLU A 22 25.565 -11.135 -11.028 1.00 0.29 H new ATOM 0 HG3 GLU A 22 25.734 -9.392 -11.088 1.00 0.29 H new ATOM 343 N GLU A 23 22.532 -8.167 -7.773 1.00 0.22 N ATOM 344 CA GLU A 23 21.296 -7.811 -7.008 1.00 0.26 C ATOM 345 C GLU A 23 20.920 -6.382 -7.373 1.00 0.27 C ATOM 346 O GLU A 23 19.757 -6.025 -7.319 1.00 0.17 O ATOM 347 CB GLU A 23 21.533 -7.920 -5.481 1.00 0.30 C ATOM 348 CG GLU A 23 21.756 -9.403 -5.120 1.00 0.38 C ATOM 349 CD GLU A 23 21.485 -9.535 -3.640 1.00 0.55 C ATOM 350 OE1 GLU A 23 20.285 -9.563 -3.412 1.00 1.62 O ATOM 351 OE2 GLU A 23 22.425 -9.582 -2.867 1.00 0.64 O ATOM 0 H GLU A 23 23.376 -8.330 -7.223 1.00 0.22 H new ATOM 0 HA GLU A 23 20.494 -8.502 -7.265 1.00 0.26 H new ATOM 0 HB2 GLU A 23 22.399 -7.326 -5.190 1.00 0.30 H new ATOM 0 HB3 GLU A 23 20.676 -7.523 -4.936 1.00 0.30 H new ATOM 0 HG2 GLU A 23 21.089 -10.046 -5.694 1.00 0.38 H new ATOM 0 HG3 GLU A 23 22.775 -9.710 -5.356 1.00 0.38 H new ATOM 358 N MET A 24 21.909 -5.611 -7.747 1.00 0.42 N ATOM 359 CA MET A 24 21.689 -4.203 -8.143 1.00 0.46 C ATOM 360 C MET A 24 20.957 -4.343 -9.485 1.00 0.47 C ATOM 361 O MET A 24 19.878 -3.830 -9.610 1.00 0.50 O ATOM 362 CB MET A 24 23.044 -3.604 -8.237 1.00 0.50 C ATOM 363 CG MET A 24 23.648 -3.412 -6.843 1.00 0.50 C ATOM 364 SD MET A 24 22.913 -2.103 -5.834 1.00 2.04 S ATOM 365 CE MET A 24 23.478 -0.731 -6.865 1.00 1.00 C ATOM 0 H MET A 24 22.882 -5.914 -7.793 1.00 0.42 H new ATOM 0 HA MET A 24 21.107 -3.566 -7.476 1.00 0.46 H new ATOM 0 HB2 MET A 24 23.691 -4.247 -8.834 1.00 0.50 H new ATOM 0 HB3 MET A 24 22.988 -2.644 -8.750 1.00 0.50 H new ATOM 0 HG2 MET A 24 23.564 -4.353 -6.299 1.00 0.50 H new ATOM 0 HG3 MET A 24 24.712 -3.203 -6.955 1.00 0.50 H new ATOM 0 HE1 MET A 24 23.597 0.161 -6.250 1.00 1.00 H new ATOM 0 HE2 MET A 24 24.434 -0.988 -7.321 1.00 1.00 H new ATOM 0 HE3 MET A 24 22.744 -0.537 -7.647 1.00 1.00 H new ATOM 375 N LEU A 25 21.548 -4.997 -10.452 1.00 0.49 N ATOM 376 CA LEU A 25 20.952 -5.253 -11.800 1.00 0.51 C ATOM 377 C LEU A 25 19.411 -5.419 -11.584 1.00 0.41 C ATOM 378 O LEU A 25 18.566 -4.733 -12.148 1.00 0.47 O ATOM 379 CB LEU A 25 21.699 -6.523 -12.278 1.00 0.50 C ATOM 380 CG LEU A 25 22.925 -6.192 -13.119 1.00 0.49 C ATOM 381 CD1 LEU A 25 24.004 -7.244 -13.147 1.00 0.44 C ATOM 382 CD2 LEU A 25 22.484 -6.031 -14.545 1.00 0.56 C ATOM 0 H LEU A 25 22.484 -5.390 -10.351 1.00 0.49 H new ATOM 0 HA LEU A 25 21.059 -4.474 -12.554 1.00 0.51 H new ATOM 0 HB2 LEU A 25 22.004 -7.110 -11.412 1.00 0.50 H new ATOM 0 HB3 LEU A 25 21.019 -7.144 -12.861 1.00 0.50 H new ATOM 0 HG LEU A 25 23.348 -5.299 -12.659 1.00 0.49 H new ATOM 0 HD11 LEU A 25 24.828 -6.904 -13.775 1.00 0.44 H new ATOM 0 HD12 LEU A 25 24.368 -7.419 -12.134 1.00 0.44 H new ATOM 0 HD13 LEU A 25 23.598 -8.171 -13.552 1.00 0.44 H new ATOM 0 HD21 LEU A 25 23.346 -5.793 -15.168 1.00 0.56 H new ATOM 0 HD22 LEU A 25 22.030 -6.959 -14.893 1.00 0.56 H new ATOM 0 HD23 LEU A 25 21.755 -5.224 -14.611 1.00 0.56 H new ATOM 394 N PHE A 26 19.119 -6.374 -10.719 1.00 0.25 N ATOM 395 CA PHE A 26 17.688 -6.655 -10.387 1.00 0.14 C ATOM 396 C PHE A 26 17.049 -5.359 -9.893 1.00 0.12 C ATOM 397 O PHE A 26 16.161 -4.813 -10.505 1.00 0.16 O ATOM 398 CB PHE A 26 17.597 -7.705 -9.268 1.00 0.13 C ATOM 399 CG PHE A 26 16.125 -8.031 -8.946 1.00 0.22 C ATOM 400 CD1 PHE A 26 15.213 -7.078 -8.487 1.00 1.17 C ATOM 401 CD2 PHE A 26 15.694 -9.328 -9.131 1.00 0.98 C ATOM 402 CE1 PHE A 26 13.911 -7.444 -8.232 1.00 1.19 C ATOM 403 CE2 PHE A 26 14.388 -9.685 -8.870 1.00 1.09 C ATOM 404 CZ PHE A 26 13.500 -8.739 -8.421 1.00 0.57 C ATOM 0 H PHE A 26 19.803 -6.959 -10.239 1.00 0.25 H new ATOM 0 HA PHE A 26 17.177 -7.032 -11.272 1.00 0.14 H new ATOM 0 HB2 PHE A 26 18.118 -8.613 -9.571 1.00 0.13 H new ATOM 0 HB3 PHE A 26 18.097 -7.334 -8.373 1.00 0.13 H new ATOM 0 HD1 PHE A 26 15.529 -6.057 -8.333 1.00 1.17 H new ATOM 0 HD2 PHE A 26 16.389 -10.075 -9.485 1.00 0.98 H new ATOM 0 HE1 PHE A 26 13.207 -6.705 -7.880 1.00 1.19 H new ATOM 0 HE2 PHE A 26 14.065 -10.705 -9.018 1.00 1.09 H new ATOM 0 HZ PHE A 26 12.476 -9.015 -8.216 1.00 0.57 H new ATOM 414 N ILE A 27 17.519 -4.902 -8.769 1.00 0.10 N ATOM 415 CA ILE A 27 16.985 -3.651 -8.178 1.00 0.13 C ATOM 416 C ILE A 27 16.924 -2.552 -9.265 1.00 0.15 C ATOM 417 O ILE A 27 15.818 -2.172 -9.596 1.00 0.19 O ATOM 418 CB ILE A 27 17.919 -3.420 -7.018 1.00 0.06 C ATOM 419 CG1 ILE A 27 17.674 -4.630 -5.992 1.00 0.15 C ATOM 420 CG2 ILE A 27 17.525 -2.082 -6.428 1.00 0.12 C ATOM 421 CD1 ILE A 27 16.610 -4.287 -4.968 1.00 0.19 C ATOM 0 H ILE A 27 18.260 -5.349 -8.229 1.00 0.10 H new ATOM 0 HA ILE A 27 15.957 -3.673 -7.816 1.00 0.13 H new ATOM 0 HB ILE A 27 18.976 -3.396 -7.283 1.00 0.06 H new ATOM 0 HG12 ILE A 27 17.375 -5.521 -6.544 1.00 0.15 H new ATOM 0 HG13 ILE A 27 18.607 -4.870 -5.482 1.00 0.15 H new ATOM 0 HG21 ILE A 27 18.169 -1.855 -5.578 1.00 0.12 H new ATOM 0 HG22 ILE A 27 17.635 -1.304 -7.184 1.00 0.12 H new ATOM 0 HG23 ILE A 27 16.487 -2.122 -6.097 1.00 0.12 H new ATOM 0 HD11 ILE A 27 16.472 -5.130 -4.291 1.00 0.19 H new ATOM 0 HD12 ILE A 27 16.922 -3.411 -4.399 1.00 0.19 H new ATOM 0 HD13 ILE A 27 15.670 -4.073 -5.477 1.00 0.19 H new ATOM 433 N TYR A 28 18.026 -2.051 -9.779 1.00 0.20 N ATOM 434 CA TYR A 28 17.917 -1.001 -10.866 1.00 0.19 C ATOM 435 C TYR A 28 16.761 -1.312 -11.866 1.00 0.16 C ATOM 436 O TYR A 28 15.853 -0.523 -11.995 1.00 0.18 O ATOM 437 CB TYR A 28 19.203 -0.943 -11.671 1.00 0.17 C ATOM 438 CG TYR A 28 19.189 0.214 -12.708 1.00 0.22 C ATOM 439 CD1 TYR A 28 19.566 1.485 -12.334 1.00 2.05 C ATOM 440 CD2 TYR A 28 18.851 0.016 -14.036 1.00 1.73 C ATOM 441 CE1 TYR A 28 19.616 2.529 -13.244 1.00 2.17 C ATOM 442 CE2 TYR A 28 18.900 1.069 -14.953 1.00 1.62 C ATOM 443 CZ TYR A 28 19.286 2.342 -14.562 1.00 0.43 C ATOM 444 OH TYR A 28 19.328 3.419 -15.434 1.00 0.56 O ATOM 0 H TYR A 28 18.975 -2.310 -9.507 1.00 0.20 H new ATOM 0 HA TYR A 28 17.720 -0.054 -10.363 1.00 0.19 H new ATOM 0 HB2 TYR A 28 20.048 -0.814 -10.995 1.00 0.17 H new ATOM 0 HB3 TYR A 28 19.350 -1.891 -12.188 1.00 0.17 H new ATOM 0 HD1 TYR A 28 19.830 1.673 -11.304 1.00 2.05 H new ATOM 0 HD2 TYR A 28 18.545 -0.965 -14.367 1.00 1.73 H new ATOM 0 HE1 TYR A 28 19.921 3.509 -12.909 1.00 2.17 H new ATOM 0 HE2 TYR A 28 18.633 0.888 -15.984 1.00 1.62 H new ATOM 0 HH TYR A 28 19.068 3.124 -16.331 1.00 0.56 H new ATOM 454 N SER A 29 16.814 -2.442 -12.523 1.00 0.13 N ATOM 455 CA SER A 29 15.739 -2.807 -13.513 1.00 0.15 C ATOM 456 C SER A 29 14.332 -2.734 -12.897 1.00 0.16 C ATOM 457 O SER A 29 13.502 -1.968 -13.347 1.00 0.27 O ATOM 458 CB SER A 29 16.070 -4.227 -14.036 1.00 0.16 C ATOM 459 OG SER A 29 15.817 -5.066 -12.923 1.00 0.40 O ATOM 0 H SER A 29 17.556 -3.135 -12.421 1.00 0.13 H new ATOM 0 HA SER A 29 15.725 -2.091 -14.335 1.00 0.15 H new ATOM 0 HB2 SER A 29 15.446 -4.495 -14.888 1.00 0.16 H new ATOM 0 HB3 SER A 29 17.107 -4.300 -14.365 1.00 0.16 H new ATOM 0 HG SER A 29 16.430 -4.836 -12.194 1.00 0.40 H new ATOM 465 N HIS A 30 14.083 -3.514 -11.885 1.00 0.14 N ATOM 466 CA HIS A 30 12.756 -3.507 -11.231 1.00 0.25 C ATOM 467 C HIS A 30 12.385 -2.073 -10.855 1.00 0.23 C ATOM 468 O HIS A 30 11.316 -1.611 -11.190 1.00 0.32 O ATOM 469 CB HIS A 30 12.926 -4.471 -10.080 1.00 0.30 C ATOM 470 CG HIS A 30 12.586 -5.826 -10.669 1.00 0.36 C ATOM 471 ND1 HIS A 30 13.339 -6.841 -11.225 1.00 1.12 N flip ATOM 472 CD2 HIS A 30 11.376 -6.235 -10.755 1.00 0.70 C flip ATOM 473 CE1 HIS A 30 12.551 -7.819 -11.626 1.00 1.05 C flip ATOM 474 NE2 HIS A 30 11.346 -7.404 -11.319 1.00 0.40 N flip ATOM 0 H HIS A 30 14.756 -4.165 -11.480 1.00 0.14 H new ATOM 0 HA HIS A 30 11.918 -3.830 -11.849 1.00 0.25 H new ATOM 0 HB2 HIS A 30 13.944 -4.451 -9.692 1.00 0.30 H new ATOM 0 HB3 HIS A 30 12.264 -4.221 -9.251 1.00 0.30 H new ATOM 0 HD2 HIS A 30 10.510 -5.689 -10.410 1.00 0.70 H new ATOM 0 HE1 HIS A 30 12.833 -8.748 -12.099 1.00 1.05 H new ATOM 0 HE2 HIS A 30 10.493 -7.933 -11.500 1.00 0.40 H new ATOM 482 N TYR A 31 13.246 -1.377 -10.183 1.00 0.13 N ATOM 483 CA TYR A 31 12.948 0.021 -9.803 1.00 0.23 C ATOM 484 C TYR A 31 12.588 0.813 -11.086 1.00 0.35 C ATOM 485 O TYR A 31 11.479 1.266 -11.245 1.00 0.61 O ATOM 486 CB TYR A 31 14.188 0.542 -9.179 1.00 0.25 C ATOM 487 CG TYR A 31 14.056 1.994 -8.794 1.00 0.30 C ATOM 488 CD1 TYR A 31 13.327 2.474 -7.722 1.00 1.19 C ATOM 489 CD2 TYR A 31 14.726 2.849 -9.603 1.00 1.03 C ATOM 490 CE1 TYR A 31 13.287 3.838 -7.488 1.00 1.14 C ATOM 491 CE2 TYR A 31 14.694 4.192 -9.384 1.00 1.10 C ATOM 492 CZ TYR A 31 13.973 4.708 -8.320 1.00 0.33 C ATOM 493 OH TYR A 31 13.945 6.068 -8.092 1.00 0.35 O ATOM 0 H TYR A 31 14.156 -1.722 -9.877 1.00 0.13 H new ATOM 0 HA TYR A 31 12.109 0.107 -9.112 1.00 0.23 H new ATOM 0 HB2 TYR A 31 14.425 -0.048 -8.294 1.00 0.25 H new ATOM 0 HB3 TYR A 31 15.021 0.424 -9.873 1.00 0.25 H new ATOM 0 HD1 TYR A 31 12.795 1.793 -7.075 1.00 1.19 H new ATOM 0 HD2 TYR A 31 15.294 2.459 -10.435 1.00 1.03 H new ATOM 0 HE1 TYR A 31 12.719 4.225 -6.655 1.00 1.14 H new ATOM 0 HE2 TYR A 31 15.233 4.858 -10.042 1.00 1.10 H new ATOM 0 HH TYR A 31 14.482 6.525 -8.773 1.00 0.35 H new ATOM 503 N LYS A 32 13.541 0.947 -11.967 1.00 0.17 N ATOM 504 CA LYS A 32 13.362 1.693 -13.260 1.00 0.27 C ATOM 505 C LYS A 32 12.042 1.360 -13.946 1.00 0.27 C ATOM 506 O LYS A 32 11.333 2.229 -14.401 1.00 0.35 O ATOM 507 CB LYS A 32 14.521 1.334 -14.121 1.00 0.36 C ATOM 508 CG LYS A 32 15.839 1.679 -13.410 1.00 0.44 C ATOM 509 CD LYS A 32 16.571 2.891 -13.872 1.00 1.06 C ATOM 510 CE LYS A 32 16.021 4.235 -13.738 1.00 0.53 C ATOM 511 NZ LYS A 32 17.107 5.061 -14.352 1.00 0.58 N ATOM 0 H LYS A 32 14.475 0.557 -11.844 1.00 0.17 H new ATOM 0 HA LYS A 32 13.326 2.766 -13.071 1.00 0.27 H new ATOM 0 HB2 LYS A 32 14.493 0.270 -14.355 1.00 0.36 H new ATOM 0 HB3 LYS A 32 14.459 1.870 -15.068 1.00 0.36 H new ATOM 0 HG2 LYS A 32 15.627 1.798 -12.347 1.00 0.44 H new ATOM 0 HG3 LYS A 32 16.508 0.824 -13.508 1.00 0.44 H new ATOM 0 HD2 LYS A 32 17.530 2.893 -13.354 1.00 1.06 H new ATOM 0 HD3 LYS A 32 16.781 2.744 -14.931 1.00 1.06 H new ATOM 0 HE2 LYS A 32 15.073 4.345 -14.265 1.00 0.53 H new ATOM 0 HE3 LYS A 32 15.840 4.503 -12.697 1.00 0.53 H new ATOM 0 HZ1 LYS A 32 17.505 5.700 -13.634 1.00 0.58 H new ATOM 0 HZ2 LYS A 32 17.856 4.436 -14.713 1.00 0.58 H new ATOM 0 HZ3 LYS A 32 16.716 5.621 -15.136 1.00 0.58 H new ATOM 525 N GLN A 33 11.766 0.094 -14.028 1.00 0.24 N ATOM 526 CA GLN A 33 10.487 -0.329 -14.659 1.00 0.38 C ATOM 527 C GLN A 33 9.314 0.124 -13.782 1.00 0.47 C ATOM 528 O GLN A 33 8.318 0.617 -14.273 1.00 0.67 O ATOM 529 CB GLN A 33 10.505 -1.832 -14.822 1.00 0.42 C ATOM 530 CG GLN A 33 10.262 -2.197 -16.308 1.00 0.41 C ATOM 531 CD GLN A 33 8.890 -1.774 -16.854 1.00 0.55 C ATOM 532 OE1 GLN A 33 8.682 -1.879 -18.044 1.00 1.57 O ATOM 533 NE2 GLN A 33 7.943 -1.329 -16.094 1.00 0.59 N ATOM 0 H GLN A 33 12.362 -0.662 -13.690 1.00 0.24 H new ATOM 0 HA GLN A 33 10.369 0.129 -15.641 1.00 0.38 H new ATOM 0 HB2 GLN A 33 11.463 -2.232 -14.491 1.00 0.42 H new ATOM 0 HB3 GLN A 33 9.737 -2.285 -14.196 1.00 0.42 H new ATOM 0 HG2 GLN A 33 11.039 -1.732 -16.915 1.00 0.41 H new ATOM 0 HG3 GLN A 33 10.369 -3.275 -16.426 1.00 0.41 H new ATOM 0 HE21 GLN A 33 8.097 -1.233 -15.090 1.00 0.59 H new ATOM 0 HE22 GLN A 33 7.042 -1.074 -16.498 1.00 0.59 H new ATOM 542 N ALA A 34 9.439 -0.060 -12.501 1.00 0.36 N ATOM 543 CA ALA A 34 8.352 0.351 -11.570 1.00 0.42 C ATOM 544 C ALA A 34 8.018 1.843 -11.612 1.00 0.50 C ATOM 545 O ALA A 34 6.885 2.272 -11.584 1.00 0.60 O ATOM 546 CB ALA A 34 8.774 -0.033 -10.179 1.00 0.35 C ATOM 0 H ALA A 34 10.253 -0.481 -12.053 1.00 0.36 H new ATOM 0 HA ALA A 34 7.441 -0.159 -11.883 1.00 0.42 H new ATOM 0 HB1 ALA A 34 7.997 0.255 -9.471 1.00 0.35 H new ATOM 0 HB2 ALA A 34 8.928 -1.111 -10.130 1.00 0.35 H new ATOM 0 HB3 ALA A 34 9.703 0.478 -9.927 1.00 0.35 H new ATOM 552 N THR A 35 9.081 2.568 -11.686 1.00 0.49 N ATOM 553 CA THR A 35 9.089 4.074 -11.737 1.00 0.51 C ATOM 554 C THR A 35 8.821 4.658 -13.112 1.00 0.67 C ATOM 555 O THR A 35 7.859 5.366 -13.337 1.00 0.81 O ATOM 556 CB THR A 35 10.468 4.579 -11.264 1.00 0.56 C ATOM 557 OG1 THR A 35 11.368 3.839 -12.076 1.00 0.75 O ATOM 558 CG2 THR A 35 10.797 4.082 -9.898 1.00 0.46 C ATOM 0 H THR A 35 10.017 2.164 -11.716 1.00 0.49 H new ATOM 0 HA THR A 35 8.275 4.402 -11.091 1.00 0.51 H new ATOM 0 HB THR A 35 10.504 5.668 -11.299 1.00 0.56 H new ATOM 0 HG1 THR A 35 11.512 2.953 -11.682 1.00 0.75 H new ATOM 0 HG21 THR A 35 11.775 4.459 -9.600 1.00 0.46 H new ATOM 0 HG22 THR A 35 10.043 4.431 -9.192 1.00 0.46 H new ATOM 0 HG23 THR A 35 10.813 2.992 -9.902 1.00 0.46 H new ATOM 566 N VAL A 36 9.707 4.323 -13.995 1.00 0.63 N ATOM 567 CA VAL A 36 9.635 4.800 -15.403 1.00 0.76 C ATOM 568 C VAL A 36 8.674 3.967 -16.252 1.00 0.80 C ATOM 569 O VAL A 36 7.613 4.372 -16.703 1.00 0.97 O ATOM 570 CB VAL A 36 11.064 4.717 -16.060 1.00 0.72 C ATOM 571 CG1 VAL A 36 11.044 5.470 -17.389 1.00 0.82 C ATOM 572 CG2 VAL A 36 12.189 5.187 -15.166 1.00 0.70 C ATOM 0 H VAL A 36 10.505 3.719 -13.797 1.00 0.63 H new ATOM 0 HA VAL A 36 9.269 5.826 -15.374 1.00 0.76 H new ATOM 0 HB VAL A 36 11.281 3.663 -16.231 1.00 0.72 H new ATOM 0 HG11 VAL A 36 12.030 5.418 -17.852 1.00 0.82 H new ATOM 0 HG12 VAL A 36 10.307 5.017 -18.053 1.00 0.82 H new ATOM 0 HG13 VAL A 36 10.781 6.513 -17.212 1.00 0.82 H new ATOM 0 HG21 VAL A 36 13.137 5.096 -15.696 1.00 0.70 H new ATOM 0 HG22 VAL A 36 12.025 6.229 -14.892 1.00 0.70 H new ATOM 0 HG23 VAL A 36 12.217 4.575 -14.265 1.00 0.70 H new ATOM 582 N GLY A 37 9.152 2.772 -16.381 1.00 0.64 N ATOM 583 CA GLY A 37 8.528 1.674 -17.157 1.00 0.71 C ATOM 584 C GLY A 37 9.579 1.310 -18.205 1.00 0.64 C ATOM 585 O GLY A 37 10.360 0.394 -18.041 1.00 0.73 O ATOM 0 H GLY A 37 10.027 2.491 -15.940 1.00 0.64 H new ATOM 0 HA2 GLY A 37 8.289 0.822 -16.520 1.00 0.71 H new ATOM 0 HA3 GLY A 37 7.596 1.995 -17.623 1.00 0.71 H new ATOM 589 N ASP A 38 9.607 2.074 -19.259 1.00 0.47 N ATOM 590 CA ASP A 38 10.582 1.804 -20.357 1.00 0.45 C ATOM 591 C ASP A 38 11.889 2.606 -20.269 1.00 0.38 C ATOM 592 O ASP A 38 12.005 3.659 -19.664 1.00 0.44 O ATOM 593 CB ASP A 38 9.808 2.085 -21.665 1.00 0.56 C ATOM 594 CG ASP A 38 8.439 1.434 -21.531 1.00 0.80 C ATOM 595 OD1 ASP A 38 8.419 0.214 -21.434 1.00 1.52 O ATOM 596 OD2 ASP A 38 7.495 2.193 -21.531 1.00 1.42 O ATOM 0 H ASP A 38 8.996 2.877 -19.411 1.00 0.47 H new ATOM 0 HA ASP A 38 10.934 0.774 -20.295 1.00 0.45 H new ATOM 0 HB2 ASP A 38 9.709 3.158 -21.829 1.00 0.56 H new ATOM 0 HB3 ASP A 38 10.344 1.679 -22.523 1.00 0.56 H new ATOM 601 N ILE A 39 12.843 2.037 -20.935 1.00 0.28 N ATOM 602 CA ILE A 39 14.180 2.660 -20.955 1.00 0.22 C ATOM 603 C ILE A 39 14.400 3.600 -22.160 1.00 0.22 C ATOM 604 O ILE A 39 14.472 3.263 -23.324 1.00 0.20 O ATOM 605 CB ILE A 39 15.136 1.463 -20.872 1.00 0.17 C ATOM 606 CG1 ILE A 39 16.581 1.913 -20.763 1.00 0.11 C ATOM 607 CG2 ILE A 39 14.967 0.552 -22.057 1.00 0.19 C ATOM 608 CD1 ILE A 39 17.354 0.769 -20.114 1.00 0.23 C ATOM 0 H ILE A 39 12.754 1.170 -21.465 1.00 0.28 H new ATOM 0 HA ILE A 39 14.343 3.350 -20.127 1.00 0.22 H new ATOM 0 HB ILE A 39 14.881 0.910 -19.968 1.00 0.17 H new ATOM 0 HG12 ILE A 39 16.988 2.145 -21.747 1.00 0.11 H new ATOM 0 HG13 ILE A 39 16.659 2.820 -20.164 1.00 0.11 H new ATOM 0 HG21 ILE A 39 15.657 -0.288 -21.972 1.00 0.19 H new ATOM 0 HG22 ILE A 39 13.943 0.179 -22.086 1.00 0.19 H new ATOM 0 HG23 ILE A 39 15.178 1.104 -22.973 1.00 0.19 H new ATOM 0 HD11 ILE A 39 18.403 1.049 -20.015 1.00 0.23 H new ATOM 0 HD12 ILE A 39 16.939 0.563 -19.128 1.00 0.23 H new ATOM 0 HD13 ILE A 39 17.274 -0.123 -20.735 1.00 0.23 H new ATOM 620 N ASN A 40 14.482 4.830 -21.747 1.00 0.46 N ATOM 621 CA ASN A 40 14.697 6.026 -22.628 1.00 0.59 C ATOM 622 C ASN A 40 15.949 6.728 -22.062 1.00 0.82 C ATOM 623 O ASN A 40 16.027 7.931 -21.909 1.00 1.16 O ATOM 624 CB ASN A 40 13.413 6.875 -22.513 1.00 0.70 C ATOM 625 CG ASN A 40 13.079 7.155 -21.043 1.00 0.78 C ATOM 626 OD1 ASN A 40 13.660 6.632 -20.116 1.00 1.57 O ATOM 627 ND2 ASN A 40 12.132 7.976 -20.736 1.00 1.20 N ATOM 0 H ASN A 40 14.403 5.077 -20.760 1.00 0.46 H new ATOM 0 HA ASN A 40 14.865 5.812 -23.684 1.00 0.59 H new ATOM 0 HB2 ASN A 40 13.544 7.816 -23.047 1.00 0.70 H new ATOM 0 HB3 ASN A 40 12.582 6.353 -22.987 1.00 0.70 H new ATOM 0 HD21 ASN A 40 11.909 8.154 -19.757 1.00 1.20 H new ATOM 0 HD22 ASN A 40 11.607 8.447 -21.473 1.00 1.20 H new ATOM 634 N THR A 41 16.904 5.894 -21.766 1.00 0.62 N ATOM 635 CA THR A 41 18.219 6.345 -21.187 1.00 0.80 C ATOM 636 C THR A 41 19.411 5.727 -21.922 1.00 0.83 C ATOM 637 O THR A 41 19.227 4.889 -22.779 1.00 0.72 O ATOM 638 CB THR A 41 18.268 5.923 -19.706 1.00 0.82 C ATOM 639 OG1 THR A 41 18.303 4.508 -19.774 1.00 0.68 O ATOM 640 CG2 THR A 41 16.926 6.092 -18.981 1.00 0.82 C ATOM 0 H THR A 41 16.834 4.886 -21.902 1.00 0.62 H new ATOM 0 HA THR A 41 18.288 7.428 -21.294 1.00 0.80 H new ATOM 0 HB THR A 41 19.068 6.481 -19.219 1.00 0.82 H new ATOM 0 HG1 THR A 41 18.338 4.138 -18.867 1.00 0.68 H new ATOM 0 HG21 THR A 41 17.031 5.777 -17.943 1.00 0.82 H new ATOM 0 HG22 THR A 41 16.624 7.139 -19.014 1.00 0.82 H new ATOM 0 HG23 THR A 41 16.168 5.481 -19.471 1.00 0.82 H new ATOM 798 N GLY A 51 27.055 1.148 -15.470 1.00 0.67 N ATOM 799 CA GLY A 51 26.216 2.009 -16.314 1.00 0.74 C ATOM 800 C GLY A 51 25.389 1.026 -17.184 1.00 0.67 C ATOM 801 O GLY A 51 24.192 1.142 -17.334 1.00 0.59 O ATOM 0 HA2 GLY A 51 25.568 2.644 -15.710 1.00 0.74 H new ATOM 0 HA3 GLY A 51 26.824 2.670 -16.932 1.00 0.74 H new ATOM 805 N LYS A 52 26.070 0.068 -17.753 1.00 0.69 N ATOM 806 CA LYS A 52 25.363 -0.942 -18.602 1.00 0.63 C ATOM 807 C LYS A 52 24.522 -1.909 -17.773 1.00 0.57 C ATOM 808 O LYS A 52 23.340 -1.847 -17.966 1.00 0.55 O ATOM 809 CB LYS A 52 26.388 -1.724 -19.407 1.00 0.67 C ATOM 810 CG LYS A 52 26.767 -0.879 -20.624 1.00 0.84 C ATOM 811 CD LYS A 52 28.246 -0.602 -20.538 1.00 1.19 C ATOM 812 CE LYS A 52 28.677 0.063 -21.811 1.00 2.33 C ATOM 813 NZ LYS A 52 30.102 0.390 -21.650 1.00 2.66 N ATOM 0 H LYS A 52 27.078 -0.061 -17.670 1.00 0.69 H new ATOM 0 HA LYS A 52 24.685 -0.403 -19.263 1.00 0.63 H new ATOM 0 HB2 LYS A 52 27.268 -1.938 -18.801 1.00 0.67 H new ATOM 0 HB3 LYS A 52 25.977 -2.683 -19.721 1.00 0.67 H new ATOM 0 HG2 LYS A 52 26.529 -1.407 -21.547 1.00 0.84 H new ATOM 0 HG3 LYS A 52 26.202 0.053 -20.635 1.00 0.84 H new ATOM 0 HD2 LYS A 52 28.463 0.038 -19.683 1.00 1.19 H new ATOM 0 HD3 LYS A 52 28.798 -1.530 -20.389 1.00 1.19 H new ATOM 0 HE2 LYS A 52 28.525 -0.598 -22.665 1.00 2.33 H new ATOM 0 HE3 LYS A 52 28.091 0.963 -21.996 1.00 2.33 H new ATOM 0 HZ1 LYS A 52 30.451 0.856 -22.512 1.00 2.66 H new ATOM 0 HZ2 LYS A 52 30.222 1.029 -20.838 1.00 2.66 H new ATOM 0 HZ3 LYS A 52 30.642 -0.483 -21.486 1.00 2.66 H new ATOM 827 N ALA A 53 25.075 -2.750 -16.932 1.00 0.51 N ATOM 828 CA ALA A 53 24.316 -3.726 -16.070 1.00 0.45 C ATOM 829 C ALA A 53 22.864 -3.282 -15.895 1.00 0.34 C ATOM 830 O ALA A 53 21.928 -3.866 -16.383 1.00 0.32 O ATOM 831 CB ALA A 53 25.099 -3.826 -14.703 1.00 0.48 C ATOM 0 H ALA A 53 26.085 -2.804 -16.799 1.00 0.51 H new ATOM 0 HA ALA A 53 24.260 -4.712 -16.531 1.00 0.45 H new ATOM 0 HB1 ALA A 53 24.587 -4.524 -14.041 1.00 0.48 H new ATOM 0 HB2 ALA A 53 26.113 -4.180 -14.889 1.00 0.48 H new ATOM 0 HB3 ALA A 53 25.139 -2.843 -14.234 1.00 0.48 H new ATOM 837 N LYS A 54 22.738 -2.224 -15.182 1.00 0.36 N ATOM 838 CA LYS A 54 21.412 -1.613 -14.902 1.00 0.32 C ATOM 839 C LYS A 54 20.612 -1.387 -16.224 1.00 0.29 C ATOM 840 O LYS A 54 19.463 -1.767 -16.366 1.00 0.26 O ATOM 841 CB LYS A 54 21.821 -0.375 -14.173 1.00 0.45 C ATOM 842 CG LYS A 54 22.818 0.365 -15.060 1.00 0.41 C ATOM 843 CD LYS A 54 23.647 1.158 -14.197 1.00 0.73 C ATOM 844 CE LYS A 54 22.901 2.406 -13.723 1.00 0.87 C ATOM 845 NZ LYS A 54 23.884 3.353 -13.148 1.00 1.34 N ATOM 0 H LYS A 54 23.524 -1.729 -14.760 1.00 0.36 H new ATOM 0 HA LYS A 54 20.714 -2.213 -14.318 1.00 0.32 H new ATOM 0 HB2 LYS A 54 20.954 0.252 -13.963 1.00 0.45 H new ATOM 0 HB3 LYS A 54 22.273 -0.626 -13.213 1.00 0.45 H new ATOM 0 HG2 LYS A 54 23.421 -0.340 -15.632 1.00 0.41 H new ATOM 0 HG3 LYS A 54 22.298 0.996 -15.780 1.00 0.41 H new ATOM 0 HD2 LYS A 54 23.956 0.565 -13.336 1.00 0.73 H new ATOM 0 HD3 LYS A 54 24.555 1.450 -14.725 1.00 0.73 H new ATOM 0 HE2 LYS A 54 22.371 2.869 -14.555 1.00 0.87 H new ATOM 0 HE3 LYS A 54 22.152 2.139 -12.978 1.00 0.87 H new ATOM 0 HZ1 LYS A 54 23.391 4.208 -12.821 1.00 1.34 H new ATOM 0 HZ2 LYS A 54 24.370 2.904 -12.345 1.00 1.34 H new ATOM 0 HZ3 LYS A 54 24.582 3.612 -13.874 1.00 1.34 H new ATOM 859 N TRP A 55 21.266 -0.757 -17.169 1.00 0.32 N ATOM 860 CA TRP A 55 20.633 -0.470 -18.480 1.00 0.31 C ATOM 861 C TRP A 55 20.141 -1.791 -19.057 1.00 0.32 C ATOM 862 O TRP A 55 18.970 -1.984 -19.286 1.00 0.27 O ATOM 863 CB TRP A 55 21.691 0.168 -19.362 1.00 0.37 C ATOM 864 CG TRP A 55 20.910 1.089 -20.238 1.00 0.49 C ATOM 865 CD1 TRP A 55 20.452 2.280 -19.805 1.00 0.62 C ATOM 866 CD2 TRP A 55 20.543 0.875 -21.509 1.00 0.54 C ATOM 867 NE1 TRP A 55 19.821 2.714 -20.869 1.00 0.71 N ATOM 868 CE2 TRP A 55 19.821 1.952 -21.946 1.00 0.67 C ATOM 869 CE3 TRP A 55 20.779 -0.197 -22.340 1.00 0.55 C ATOM 870 CZ2 TRP A 55 19.340 1.973 -23.227 1.00 0.74 C ATOM 871 CZ3 TRP A 55 20.295 -0.180 -23.631 1.00 0.62 C ATOM 872 CH2 TRP A 55 19.574 0.916 -24.072 1.00 0.71 C ATOM 0 H TRP A 55 22.227 -0.427 -17.079 1.00 0.32 H new ATOM 0 HA TRP A 55 19.784 0.209 -18.399 1.00 0.31 H new ATOM 0 HB2 TRP A 55 22.432 0.708 -18.772 1.00 0.37 H new ATOM 0 HB3 TRP A 55 22.230 -0.579 -19.945 1.00 0.37 H new ATOM 0 HD1 TRP A 55 20.572 2.751 -18.840 1.00 0.62 H new ATOM 0 HE1 TRP A 55 19.344 3.615 -20.864 1.00 0.71 H new ATOM 0 HE3 TRP A 55 21.341 -1.047 -21.982 1.00 0.55 H new ATOM 0 HZ2 TRP A 55 18.774 2.824 -23.575 1.00 0.74 H new ATOM 0 HZ3 TRP A 55 20.477 -1.014 -24.292 1.00 0.62 H new ATOM 0 HH2 TRP A 55 19.195 0.940 -25.083 1.00 0.71 H new ATOM 883 N ASP A 56 21.105 -2.633 -19.239 1.00 0.42 N ATOM 884 CA ASP A 56 20.957 -3.995 -19.772 1.00 0.48 C ATOM 885 C ASP A 56 19.753 -4.663 -19.068 1.00 0.38 C ATOM 886 O ASP A 56 18.740 -4.919 -19.680 1.00 0.39 O ATOM 887 CB ASP A 56 22.382 -4.614 -19.494 1.00 0.57 C ATOM 888 CG ASP A 56 23.334 -4.514 -20.663 1.00 0.93 C ATOM 889 OD1 ASP A 56 22.906 -4.699 -21.790 1.00 0.27 O ATOM 890 OD2 ASP A 56 24.492 -4.252 -20.399 1.00 1.92 O ATOM 0 H ASP A 56 22.073 -2.402 -19.017 1.00 0.42 H new ATOM 0 HA ASP A 56 20.718 -4.104 -20.830 1.00 0.48 H new ATOM 0 HB2 ASP A 56 22.824 -4.110 -18.634 1.00 0.57 H new ATOM 0 HB3 ASP A 56 22.265 -5.663 -19.223 1.00 0.57 H new ATOM 895 N ALA A 57 19.891 -4.905 -17.800 1.00 0.33 N ATOM 896 CA ALA A 57 18.815 -5.539 -17.006 1.00 0.22 C ATOM 897 C ALA A 57 17.458 -4.813 -17.111 1.00 0.23 C ATOM 898 O ALA A 57 16.437 -5.425 -17.354 1.00 0.27 O ATOM 899 CB ALA A 57 19.336 -5.592 -15.577 1.00 0.22 C ATOM 0 H ALA A 57 20.731 -4.682 -17.267 1.00 0.33 H new ATOM 0 HA ALA A 57 18.596 -6.535 -17.391 1.00 0.22 H new ATOM 0 HB1 ALA A 57 18.586 -6.052 -14.933 1.00 0.22 H new ATOM 0 HB2 ALA A 57 20.252 -6.182 -15.545 1.00 0.22 H new ATOM 0 HB3 ALA A 57 19.543 -4.581 -15.228 1.00 0.22 H new ATOM 905 N TRP A 58 17.434 -3.519 -16.929 1.00 0.31 N ATOM 906 CA TRP A 58 16.120 -2.793 -17.029 1.00 0.29 C ATOM 907 C TRP A 58 15.536 -2.982 -18.423 1.00 0.33 C ATOM 908 O TRP A 58 14.400 -3.386 -18.578 1.00 0.41 O ATOM 909 CB TRP A 58 16.329 -1.301 -16.760 1.00 0.17 C ATOM 910 CG TRP A 58 15.017 -0.526 -16.985 1.00 0.19 C ATOM 911 CD1 TRP A 58 13.735 -1.039 -17.035 1.00 0.28 C ATOM 912 CD2 TRP A 58 14.974 0.805 -17.180 1.00 0.24 C ATOM 913 NE1 TRP A 58 13.017 0.046 -17.267 1.00 0.35 N ATOM 914 CE2 TRP A 58 13.674 1.173 -17.362 1.00 0.35 C ATOM 915 CE3 TRP A 58 15.944 1.787 -17.216 1.00 0.28 C ATOM 916 CZ2 TRP A 58 13.323 2.470 -17.575 1.00 0.46 C ATOM 917 CZ3 TRP A 58 15.587 3.103 -17.430 1.00 0.42 C ATOM 918 CH2 TRP A 58 14.282 3.447 -17.613 1.00 0.49 C ATOM 0 H TRP A 58 18.245 -2.938 -16.719 1.00 0.31 H new ATOM 0 HA TRP A 58 15.431 -3.198 -16.288 1.00 0.29 H new ATOM 0 HB2 TRP A 58 16.675 -1.154 -15.737 1.00 0.17 H new ATOM 0 HB3 TRP A 58 17.106 -0.912 -17.418 1.00 0.17 H new ATOM 0 HD1 TRP A 58 13.406 -2.061 -16.916 1.00 0.28 H new ATOM 0 HE1 TRP A 58 12.003 0.007 -17.367 1.00 0.35 H new ATOM 0 HE3 TRP A 58 16.982 1.525 -17.077 1.00 0.28 H new ATOM 0 HZ2 TRP A 58 12.284 2.730 -17.715 1.00 0.46 H new ATOM 0 HZ3 TRP A 58 16.350 3.867 -17.453 1.00 0.42 H new ATOM 0 HH2 TRP A 58 14.007 4.477 -17.786 1.00 0.49 H new ATOM 929 N ASN A 59 16.332 -2.670 -19.397 1.00 0.32 N ATOM 930 CA ASN A 59 15.948 -2.791 -20.821 1.00 0.31 C ATOM 931 C ASN A 59 15.195 -4.105 -21.131 1.00 0.35 C ATOM 932 O ASN A 59 14.452 -4.173 -22.088 1.00 0.33 O ATOM 933 CB ASN A 59 17.249 -2.692 -21.575 1.00 0.27 C ATOM 934 CG ASN A 59 17.031 -2.575 -23.052 1.00 0.21 C ATOM 935 OD1 ASN A 59 16.283 -1.783 -23.587 1.00 0.32 O ATOM 936 ND2 ASN A 59 17.724 -3.401 -23.737 1.00 0.50 N ATOM 0 H ASN A 59 17.279 -2.319 -19.255 1.00 0.32 H new ATOM 0 HA ASN A 59 15.243 -2.012 -21.111 1.00 0.31 H new ATOM 0 HB2 ASN A 59 17.809 -1.826 -21.221 1.00 0.27 H new ATOM 0 HB3 ASN A 59 17.857 -3.572 -21.366 1.00 0.27 H new ATOM 0 HD21 ASN A 59 17.655 -3.404 -24.755 1.00 0.50 H new ATOM 0 HD22 ASN A 59 18.346 -4.058 -23.266 1.00 0.50 H new ATOM 943 N GLU A 60 15.405 -5.087 -20.289 1.00 0.38 N ATOM 944 CA GLU A 60 14.761 -6.432 -20.469 1.00 0.40 C ATOM 945 C GLU A 60 13.311 -6.493 -19.980 1.00 0.51 C ATOM 946 O GLU A 60 12.456 -7.194 -20.488 1.00 0.60 O ATOM 947 CB GLU A 60 15.689 -7.445 -19.721 1.00 0.46 C ATOM 948 CG GLU A 60 16.337 -8.413 -20.750 1.00 1.50 C ATOM 949 CD GLU A 60 16.891 -7.626 -21.948 1.00 3.05 C ATOM 950 OE1 GLU A 60 17.762 -6.801 -21.735 1.00 3.75 O ATOM 951 OE2 GLU A 60 16.382 -7.908 -23.015 1.00 3.79 O ATOM 0 H GLU A 60 16.006 -5.014 -19.468 1.00 0.38 H new ATOM 0 HA GLU A 60 14.674 -6.672 -21.529 1.00 0.40 H new ATOM 0 HB2 GLU A 60 16.464 -6.908 -19.173 1.00 0.46 H new ATOM 0 HB3 GLU A 60 15.113 -8.009 -18.988 1.00 0.46 H new ATOM 0 HG2 GLU A 60 17.140 -8.976 -20.274 1.00 1.50 H new ATOM 0 HG3 GLU A 60 15.598 -9.138 -21.093 1.00 1.50 H new ATOM 958 N LEU A 61 13.104 -5.718 -18.965 1.00 0.52 N ATOM 959 CA LEU A 61 11.785 -5.576 -18.296 1.00 0.64 C ATOM 960 C LEU A 61 10.876 -4.683 -19.093 1.00 0.71 C ATOM 961 O LEU A 61 9.672 -4.869 -19.068 1.00 0.89 O ATOM 962 CB LEU A 61 11.964 -4.950 -16.955 1.00 0.51 C ATOM 963 CG LEU A 61 13.038 -5.616 -16.161 1.00 0.49 C ATOM 964 CD1 LEU A 61 13.058 -4.915 -14.850 1.00 0.42 C ATOM 965 CD2 LEU A 61 12.733 -7.077 -16.059 1.00 0.55 C ATOM 0 H LEU A 61 13.836 -5.144 -18.547 1.00 0.52 H new ATOM 0 HA LEU A 61 11.348 -6.571 -18.208 1.00 0.64 H new ATOM 0 HB2 LEU A 61 12.207 -3.895 -17.078 1.00 0.51 H new ATOM 0 HB3 LEU A 61 11.024 -4.999 -16.405 1.00 0.51 H new ATOM 0 HG LEU A 61 14.027 -5.552 -16.615 1.00 0.49 H new ATOM 0 HD11 LEU A 61 13.827 -5.354 -14.214 1.00 0.42 H new ATOM 0 HD12 LEU A 61 13.276 -3.858 -15.006 1.00 0.42 H new ATOM 0 HD13 LEU A 61 12.086 -5.018 -14.368 1.00 0.42 H new ATOM 0 HD21 LEU A 61 13.513 -7.572 -15.480 1.00 0.55 H new ATOM 0 HD22 LEU A 61 11.771 -7.214 -15.564 1.00 0.55 H new ATOM 0 HD23 LEU A 61 12.692 -7.511 -17.058 1.00 0.55 H new ATOM 977 N LYS A 62 11.509 -3.733 -19.733 1.00 0.61 N ATOM 978 CA LYS A 62 10.789 -2.742 -20.593 1.00 0.71 C ATOM 979 C LYS A 62 9.527 -3.421 -21.163 1.00 1.16 C ATOM 980 O LYS A 62 9.524 -4.544 -21.634 1.00 2.53 O ATOM 981 CB LYS A 62 11.702 -2.327 -21.702 1.00 0.51 C ATOM 982 CG LYS A 62 11.045 -1.289 -22.633 1.00 0.55 C ATOM 983 CD LYS A 62 10.281 -2.043 -23.777 1.00 2.02 C ATOM 984 CE LYS A 62 9.275 -1.153 -24.499 1.00 2.45 C ATOM 985 NZ LYS A 62 8.108 -0.919 -23.591 1.00 3.83 N ATOM 0 H LYS A 62 12.519 -3.599 -19.695 1.00 0.61 H new ATOM 0 HA LYS A 62 10.497 -1.862 -20.020 1.00 0.71 H new ATOM 0 HB2 LYS A 62 12.617 -1.909 -21.281 1.00 0.51 H new ATOM 0 HB3 LYS A 62 11.989 -3.204 -22.282 1.00 0.51 H new ATOM 0 HG2 LYS A 62 10.355 -0.661 -22.070 1.00 0.55 H new ATOM 0 HG3 LYS A 62 11.803 -0.630 -23.057 1.00 0.55 H new ATOM 0 HD2 LYS A 62 11.002 -2.428 -24.498 1.00 2.02 H new ATOM 0 HD3 LYS A 62 9.762 -2.904 -23.356 1.00 2.02 H new ATOM 0 HE2 LYS A 62 9.737 -0.205 -24.773 1.00 2.45 H new ATOM 0 HE3 LYS A 62 8.946 -1.627 -25.424 1.00 2.45 H new ATOM 0 HZ1 LYS A 62 7.560 -0.104 -23.933 1.00 3.83 H new ATOM 0 HZ2 LYS A 62 7.502 -1.764 -23.580 1.00 3.83 H new ATOM 0 HZ3 LYS A 62 8.451 -0.726 -22.628 1.00 3.83 H new ATOM 999 N GLY A 63 8.502 -2.649 -21.112 1.00 0.35 N ATOM 1000 CA GLY A 63 7.152 -3.110 -21.586 1.00 0.37 C ATOM 1001 C GLY A 63 6.410 -3.751 -20.393 1.00 0.38 C ATOM 1002 O GLY A 63 5.373 -4.360 -20.568 1.00 0.48 O ATOM 0 H GLY A 63 8.523 -1.693 -20.757 1.00 0.35 H new ATOM 0 HA2 GLY A 63 6.581 -2.269 -21.981 1.00 0.37 H new ATOM 0 HA3 GLY A 63 7.260 -3.830 -22.397 1.00 0.37 H new ATOM 1006 N THR A 64 6.956 -3.598 -19.220 1.00 0.31 N ATOM 1007 CA THR A 64 6.320 -4.173 -17.991 1.00 0.32 C ATOM 1008 C THR A 64 5.518 -3.105 -17.280 1.00 0.33 C ATOM 1009 O THR A 64 5.629 -1.909 -17.496 1.00 0.36 O ATOM 1010 CB THR A 64 7.420 -4.715 -17.037 1.00 0.29 C ATOM 1011 OG1 THR A 64 7.702 -5.984 -17.581 1.00 0.22 O ATOM 1012 CG2 THR A 64 7.021 -5.073 -15.578 1.00 0.40 C ATOM 0 H THR A 64 7.827 -3.094 -19.053 1.00 0.31 H new ATOM 0 HA THR A 64 5.657 -4.988 -18.281 1.00 0.32 H new ATOM 0 HB THR A 64 8.181 -3.937 -16.976 1.00 0.29 H new ATOM 0 HG1 THR A 64 8.441 -5.909 -18.221 1.00 0.22 H new ATOM 0 HG21 THR A 64 7.897 -5.436 -15.040 1.00 0.40 H new ATOM 0 HG22 THR A 64 6.631 -4.186 -15.079 1.00 0.40 H new ATOM 0 HG23 THR A 64 6.255 -5.848 -15.590 1.00 0.40 H new ATOM 1020 N SER A 65 4.710 -3.617 -16.403 1.00 0.36 N ATOM 1021 CA SER A 65 3.844 -2.741 -15.598 1.00 0.42 C ATOM 1022 C SER A 65 4.622 -2.340 -14.349 1.00 0.38 C ATOM 1023 O SER A 65 5.177 -3.107 -13.577 1.00 0.45 O ATOM 1024 CB SER A 65 2.592 -3.473 -15.181 1.00 0.55 C ATOM 1025 OG SER A 65 3.135 -4.703 -14.719 1.00 1.24 O ATOM 0 H SER A 65 4.616 -4.614 -16.212 1.00 0.36 H new ATOM 0 HA SER A 65 3.557 -1.868 -16.184 1.00 0.42 H new ATOM 0 HB2 SER A 65 2.047 -2.944 -14.399 1.00 0.55 H new ATOM 0 HB3 SER A 65 1.901 -3.614 -16.012 1.00 0.55 H new ATOM 0 HG SER A 65 2.515 -5.115 -14.081 1.00 1.24 H new ATOM 1031 N LYS A 66 4.605 -1.048 -14.249 1.00 0.24 N ATOM 1032 CA LYS A 66 5.268 -0.304 -13.137 1.00 0.15 C ATOM 1033 C LYS A 66 5.110 -1.028 -11.786 1.00 0.16 C ATOM 1034 O LYS A 66 5.946 -1.144 -10.917 1.00 0.23 O ATOM 1035 CB LYS A 66 4.622 1.076 -13.067 1.00 0.12 C ATOM 1036 CG LYS A 66 5.147 1.980 -14.192 1.00 0.18 C ATOM 1037 CD LYS A 66 4.295 3.253 -14.123 1.00 0.76 C ATOM 1038 CE LYS A 66 4.838 4.370 -14.995 1.00 0.96 C ATOM 1039 NZ LYS A 66 4.935 3.886 -16.404 1.00 2.56 N ATOM 0 H LYS A 66 4.137 -0.443 -14.924 1.00 0.24 H new ATOM 0 HA LYS A 66 6.338 -0.234 -13.333 1.00 0.15 H new ATOM 0 HB2 LYS A 66 3.539 0.980 -13.146 1.00 0.12 H new ATOM 0 HB3 LYS A 66 4.832 1.532 -12.100 1.00 0.12 H new ATOM 0 HG2 LYS A 66 6.204 2.207 -14.053 1.00 0.18 H new ATOM 0 HG3 LYS A 66 5.050 1.495 -15.163 1.00 0.18 H new ATOM 0 HD2 LYS A 66 3.276 3.020 -14.431 1.00 0.76 H new ATOM 0 HD3 LYS A 66 4.245 3.596 -13.090 1.00 0.76 H new ATOM 0 HE2 LYS A 66 4.185 5.241 -14.941 1.00 0.96 H new ATOM 0 HE3 LYS A 66 5.818 4.684 -14.637 1.00 0.96 H new ATOM 0 HZ1 LYS A 66 5.935 3.747 -16.655 1.00 2.56 H new ATOM 0 HZ2 LYS A 66 4.426 2.984 -16.497 1.00 2.56 H new ATOM 0 HZ3 LYS A 66 4.512 4.590 -17.043 1.00 2.56 H new ATOM 1053 N GLU A 67 3.931 -1.529 -11.707 1.00 0.07 N ATOM 1054 CA GLU A 67 3.386 -2.280 -10.556 1.00 0.11 C ATOM 1055 C GLU A 67 4.006 -3.674 -10.335 1.00 0.14 C ATOM 1056 O GLU A 67 4.471 -3.972 -9.247 1.00 0.17 O ATOM 1057 CB GLU A 67 1.910 -2.191 -10.898 1.00 0.26 C ATOM 1058 CG GLU A 67 1.612 -0.589 -10.897 1.00 0.75 C ATOM 1059 CD GLU A 67 0.142 -0.196 -10.996 1.00 1.23 C ATOM 1060 OE1 GLU A 67 -0.538 -0.591 -10.066 1.00 1.73 O ATOM 1061 OE2 GLU A 67 -0.185 0.468 -11.970 1.00 2.20 O ATOM 0 H GLU A 67 3.257 -1.440 -12.468 1.00 0.07 H new ATOM 0 HA GLU A 67 3.618 -1.891 -9.565 1.00 0.11 H new ATOM 0 HB2 GLU A 67 1.696 -2.638 -11.869 1.00 0.26 H new ATOM 0 HB3 GLU A 67 1.296 -2.713 -10.164 1.00 0.26 H new ATOM 0 HG2 GLU A 67 2.024 -0.161 -9.983 1.00 0.75 H new ATOM 0 HG3 GLU A 67 2.148 -0.137 -11.731 1.00 0.75 H new ATOM 1068 N ASP A 68 4.027 -4.522 -11.321 1.00 0.20 N ATOM 1069 CA ASP A 68 4.643 -5.864 -11.126 1.00 0.29 C ATOM 1070 C ASP A 68 6.115 -5.612 -10.831 1.00 0.19 C ATOM 1071 O ASP A 68 6.764 -6.244 -10.011 1.00 0.19 O ATOM 1072 CB ASP A 68 4.329 -6.579 -12.405 1.00 0.45 C ATOM 1073 CG ASP A 68 2.910 -7.094 -12.208 1.00 0.70 C ATOM 1074 OD1 ASP A 68 2.744 -7.921 -11.312 1.00 1.35 O ATOM 1075 OD2 ASP A 68 2.086 -6.611 -12.967 1.00 0.71 O ATOM 0 H ASP A 68 3.646 -4.347 -12.251 1.00 0.20 H new ATOM 0 HA ASP A 68 4.284 -6.479 -10.301 1.00 0.29 H new ATOM 0 HB2 ASP A 68 4.394 -5.909 -13.262 1.00 0.45 H new ATOM 0 HB3 ASP A 68 5.027 -7.396 -12.586 1.00 0.45 H new ATOM 1080 N ALA A 69 6.592 -4.641 -11.554 1.00 0.16 N ATOM 1081 CA ALA A 69 8.002 -4.231 -11.386 1.00 0.12 C ATOM 1082 C ALA A 69 8.095 -3.897 -9.885 1.00 0.13 C ATOM 1083 O ALA A 69 8.989 -4.424 -9.268 1.00 0.13 O ATOM 1084 CB ALA A 69 8.253 -3.022 -12.226 1.00 0.22 C ATOM 0 H ALA A 69 6.064 -4.117 -12.252 1.00 0.16 H new ATOM 0 HA ALA A 69 8.731 -4.984 -11.686 1.00 0.12 H new ATOM 0 HB1 ALA A 69 9.291 -2.708 -12.111 1.00 0.22 H new ATOM 0 HB2 ALA A 69 8.059 -3.259 -13.272 1.00 0.22 H new ATOM 0 HB3 ALA A 69 7.593 -2.215 -11.908 1.00 0.22 H new ATOM 1090 N MET A 70 7.216 -3.074 -9.338 1.00 0.16 N ATOM 1091 CA MET A 70 7.292 -2.752 -7.884 1.00 0.21 C ATOM 1092 C MET A 70 7.348 -4.030 -7.080 1.00 0.23 C ATOM 1093 O MET A 70 8.313 -4.205 -6.385 1.00 0.32 O ATOM 1094 CB MET A 70 6.054 -1.989 -7.320 1.00 0.18 C ATOM 1095 CG MET A 70 5.888 -0.599 -7.861 1.00 0.20 C ATOM 1096 SD MET A 70 4.694 0.425 -6.974 1.00 0.39 S ATOM 1097 CE MET A 70 4.854 1.850 -8.070 1.00 0.22 C ATOM 0 H MET A 70 6.456 -2.618 -9.843 1.00 0.16 H new ATOM 0 HA MET A 70 8.178 -2.124 -7.795 1.00 0.21 H new ATOM 0 HB2 MET A 70 5.155 -2.563 -7.543 1.00 0.18 H new ATOM 0 HB3 MET A 70 6.137 -1.937 -6.234 1.00 0.18 H new ATOM 0 HG2 MET A 70 6.857 -0.100 -7.843 1.00 0.20 H new ATOM 0 HG3 MET A 70 5.583 -0.665 -8.905 1.00 0.20 H new ATOM 0 HE1 MET A 70 4.196 2.648 -7.727 1.00 0.22 H new ATOM 0 HE2 MET A 70 5.886 2.202 -8.061 1.00 0.22 H new ATOM 0 HE3 MET A 70 4.577 1.562 -9.084 1.00 0.22 H new ATOM 1107 N LYS A 71 6.345 -4.859 -7.193 1.00 0.23 N ATOM 1108 CA LYS A 71 6.313 -6.155 -6.427 1.00 0.34 C ATOM 1109 C LYS A 71 7.736 -6.734 -6.208 1.00 0.39 C ATOM 1110 O LYS A 71 8.251 -6.811 -5.108 1.00 0.73 O ATOM 1111 CB LYS A 71 5.403 -7.128 -7.235 1.00 0.37 C ATOM 1112 CG LYS A 71 3.907 -6.942 -6.838 1.00 0.87 C ATOM 1113 CD LYS A 71 2.953 -7.592 -7.902 1.00 1.05 C ATOM 1114 CE LYS A 71 3.278 -9.066 -8.196 1.00 1.12 C ATOM 1115 NZ LYS A 71 2.415 -9.478 -9.351 1.00 2.21 N ATOM 0 H LYS A 71 5.533 -4.698 -7.789 1.00 0.23 H new ATOM 0 HA LYS A 71 5.913 -6.000 -5.425 1.00 0.34 H new ATOM 0 HB2 LYS A 71 5.526 -6.947 -8.303 1.00 0.37 H new ATOM 0 HB3 LYS A 71 5.708 -8.158 -7.049 1.00 0.37 H new ATOM 0 HG2 LYS A 71 3.728 -7.393 -5.862 1.00 0.87 H new ATOM 0 HG3 LYS A 71 3.682 -5.880 -6.745 1.00 0.87 H new ATOM 0 HD2 LYS A 71 1.924 -7.518 -7.550 1.00 1.05 H new ATOM 0 HD3 LYS A 71 3.014 -7.022 -8.829 1.00 1.05 H new ATOM 0 HE2 LYS A 71 4.333 -9.188 -8.439 1.00 1.12 H new ATOM 0 HE3 LYS A 71 3.078 -9.687 -7.323 1.00 1.12 H new ATOM 0 HZ1 LYS A 71 2.837 -10.303 -9.822 1.00 2.21 H new ATOM 0 HZ2 LYS A 71 1.466 -9.725 -9.005 1.00 2.21 H new ATOM 0 HZ3 LYS A 71 2.343 -8.692 -10.028 1.00 2.21 H new ATOM 1129 N ALA A 72 8.334 -7.086 -7.312 1.00 0.12 N ATOM 1130 CA ALA A 72 9.706 -7.666 -7.308 1.00 0.25 C ATOM 1131 C ALA A 72 10.712 -6.581 -6.840 1.00 0.24 C ATOM 1132 O ALA A 72 11.567 -6.882 -6.032 1.00 0.30 O ATOM 1133 CB ALA A 72 9.851 -8.167 -8.754 1.00 0.39 C ATOM 0 H ALA A 72 7.919 -6.993 -8.239 1.00 0.12 H new ATOM 0 HA ALA A 72 9.898 -8.487 -6.617 1.00 0.25 H new ATOM 0 HB1 ALA A 72 10.833 -8.622 -8.885 1.00 0.39 H new ATOM 0 HB2 ALA A 72 9.077 -8.906 -8.962 1.00 0.39 H new ATOM 0 HB3 ALA A 72 9.746 -7.328 -9.442 1.00 0.39 H new ATOM 1139 N TYR A 73 10.624 -5.368 -7.323 1.00 0.19 N ATOM 1140 CA TYR A 73 11.573 -4.318 -6.871 1.00 0.18 C ATOM 1141 C TYR A 73 11.677 -4.335 -5.347 1.00 0.14 C ATOM 1142 O TYR A 73 12.714 -4.554 -4.759 1.00 0.13 O ATOM 1143 CB TYR A 73 11.077 -2.951 -7.281 1.00 0.18 C ATOM 1144 CG TYR A 73 12.017 -1.962 -6.613 1.00 0.15 C ATOM 1145 CD1 TYR A 73 13.315 -1.890 -7.046 1.00 1.64 C ATOM 1146 CD2 TYR A 73 11.580 -1.143 -5.586 1.00 1.72 C ATOM 1147 CE1 TYR A 73 14.165 -1.006 -6.463 1.00 1.61 C ATOM 1148 CE2 TYR A 73 12.453 -0.258 -5.016 1.00 1.71 C ATOM 1149 CZ TYR A 73 13.735 -0.204 -5.466 1.00 0.11 C ATOM 1150 OH TYR A 73 14.644 0.660 -4.945 1.00 0.10 O ATOM 0 H TYR A 73 9.935 -5.064 -8.010 1.00 0.19 H new ATOM 0 HA TYR A 73 12.543 -4.520 -7.326 1.00 0.18 H new ATOM 0 HB2 TYR A 73 11.092 -2.837 -8.365 1.00 0.18 H new ATOM 0 HB3 TYR A 73 10.048 -2.794 -6.958 1.00 0.18 H new ATOM 0 HD1 TYR A 73 13.659 -2.531 -7.844 1.00 1.64 H new ATOM 0 HD2 TYR A 73 10.559 -1.202 -5.238 1.00 1.72 H new ATOM 0 HE1 TYR A 73 15.190 -0.944 -6.799 1.00 1.61 H new ATOM 0 HE2 TYR A 73 12.128 0.391 -4.217 1.00 1.71 H new ATOM 0 HH TYR A 73 15.292 0.909 -5.637 1.00 0.10 H new ATOM 1160 N ILE A 74 10.519 -4.093 -4.813 1.00 0.13 N ATOM 1161 CA ILE A 74 10.289 -4.026 -3.366 1.00 0.13 C ATOM 1162 C ILE A 74 10.837 -5.298 -2.734 1.00 0.16 C ATOM 1163 O ILE A 74 11.723 -5.221 -1.920 1.00 0.20 O ATOM 1164 CB ILE A 74 8.794 -3.879 -3.132 1.00 0.22 C ATOM 1165 CG1 ILE A 74 8.269 -2.587 -3.779 1.00 0.26 C ATOM 1166 CG2 ILE A 74 8.676 -3.677 -1.641 1.00 0.24 C ATOM 1167 CD1 ILE A 74 6.720 -2.551 -3.640 1.00 0.38 C ATOM 0 H ILE A 74 9.677 -3.930 -5.366 1.00 0.13 H new ATOM 0 HA ILE A 74 10.796 -3.174 -2.913 1.00 0.13 H new ATOM 0 HB ILE A 74 8.246 -4.732 -3.533 1.00 0.22 H new ATOM 0 HG12 ILE A 74 8.712 -1.716 -3.296 1.00 0.26 H new ATOM 0 HG13 ILE A 74 8.555 -2.548 -4.830 1.00 0.26 H new ATOM 0 HG21 ILE A 74 7.626 -3.560 -1.372 1.00 0.24 H new ATOM 0 HG22 ILE A 74 9.090 -4.542 -1.123 1.00 0.24 H new ATOM 0 HG23 ILE A 74 9.227 -2.783 -1.350 1.00 0.24 H new ATOM 0 HD11 ILE A 74 6.335 -1.639 -4.095 1.00 0.38 H new ATOM 0 HD12 ILE A 74 6.289 -3.417 -4.143 1.00 0.38 H new ATOM 0 HD13 ILE A 74 6.449 -2.572 -2.584 1.00 0.38 H new ATOM 1179 N ASP A 75 10.315 -6.436 -3.101 1.00 0.20 N ATOM 1180 CA ASP A 75 10.822 -7.705 -2.525 1.00 0.20 C ATOM 1181 C ASP A 75 12.346 -7.793 -2.540 1.00 0.17 C ATOM 1182 O ASP A 75 13.006 -8.218 -1.609 1.00 0.19 O ATOM 1183 CB ASP A 75 10.186 -8.800 -3.342 1.00 0.16 C ATOM 1184 CG ASP A 75 8.877 -9.288 -2.738 1.00 0.20 C ATOM 1185 OD1 ASP A 75 8.852 -9.461 -1.534 1.00 1.20 O ATOM 1186 OD2 ASP A 75 7.979 -9.469 -3.537 1.00 1.37 O ATOM 0 H ASP A 75 9.558 -6.538 -3.777 1.00 0.20 H new ATOM 0 HA ASP A 75 10.559 -7.785 -1.470 1.00 0.20 H new ATOM 0 HB2 ASP A 75 10.003 -8.436 -4.353 1.00 0.16 H new ATOM 0 HB3 ASP A 75 10.879 -9.637 -3.425 1.00 0.16 H new ATOM 1191 N LYS A 76 12.876 -7.347 -3.638 1.00 0.16 N ATOM 1192 CA LYS A 76 14.360 -7.392 -3.766 1.00 0.12 C ATOM 1193 C LYS A 76 14.977 -6.392 -2.806 1.00 0.13 C ATOM 1194 O LYS A 76 15.941 -6.688 -2.129 1.00 0.21 O ATOM 1195 CB LYS A 76 14.711 -7.109 -5.215 1.00 0.09 C ATOM 1196 CG LYS A 76 16.067 -7.803 -5.430 1.00 0.11 C ATOM 1197 CD LYS A 76 15.809 -9.358 -5.488 1.00 0.36 C ATOM 1198 CE LYS A 76 16.934 -10.193 -4.846 1.00 0.77 C ATOM 1199 NZ LYS A 76 18.249 -9.772 -5.427 1.00 1.65 N ATOM 0 H LYS A 76 12.367 -6.963 -4.434 1.00 0.16 H new ATOM 0 HA LYS A 76 14.760 -8.371 -3.502 1.00 0.12 H new ATOM 0 HB2 LYS A 76 13.952 -7.504 -5.891 1.00 0.09 H new ATOM 0 HB3 LYS A 76 14.780 -6.038 -5.404 1.00 0.09 H new ATOM 0 HG2 LYS A 76 16.530 -7.458 -6.354 1.00 0.11 H new ATOM 0 HG3 LYS A 76 16.753 -7.560 -4.619 1.00 0.11 H new ATOM 0 HD2 LYS A 76 14.869 -9.581 -4.984 1.00 0.36 H new ATOM 0 HD3 LYS A 76 15.692 -9.660 -6.529 1.00 0.36 H new ATOM 0 HE2 LYS A 76 16.938 -10.051 -3.765 1.00 0.77 H new ATOM 0 HE3 LYS A 76 16.765 -11.254 -5.028 1.00 0.77 H new ATOM 0 HZ1 LYS A 76 18.700 -10.586 -5.891 1.00 1.65 H new ATOM 0 HZ2 LYS A 76 18.094 -9.017 -6.125 1.00 1.65 H new ATOM 0 HZ3 LYS A 76 18.867 -9.420 -4.668 1.00 1.65 H new ATOM 1213 N VAL A 77 14.428 -5.215 -2.764 1.00 0.10 N ATOM 1214 CA VAL A 77 14.962 -4.179 -1.824 1.00 0.13 C ATOM 1215 C VAL A 77 14.875 -4.844 -0.453 1.00 0.15 C ATOM 1216 O VAL A 77 15.804 -4.750 0.329 1.00 0.22 O ATOM 1217 CB VAL A 77 14.084 -2.932 -1.848 1.00 0.14 C ATOM 1218 CG1 VAL A 77 14.530 -2.008 -0.693 1.00 0.17 C ATOM 1219 CG2 VAL A 77 14.250 -2.189 -3.184 1.00 0.13 C ATOM 0 H VAL A 77 13.636 -4.919 -3.334 1.00 0.10 H new ATOM 0 HA VAL A 77 15.972 -3.862 -2.084 1.00 0.13 H new ATOM 0 HB VAL A 77 13.038 -3.216 -1.734 1.00 0.14 H new ATOM 0 HG11 VAL A 77 13.916 -1.108 -0.689 1.00 0.17 H new ATOM 0 HG12 VAL A 77 14.414 -2.530 0.257 1.00 0.17 H new ATOM 0 HG13 VAL A 77 15.576 -1.733 -0.830 1.00 0.17 H new ATOM 0 HG21 VAL A 77 13.618 -1.301 -3.188 1.00 0.13 H new ATOM 0 HG22 VAL A 77 15.292 -1.893 -3.309 1.00 0.13 H new ATOM 0 HG23 VAL A 77 13.958 -2.845 -4.004 1.00 0.13 H new ATOM 1229 N GLU A 78 13.754 -5.496 -0.203 1.00 0.17 N ATOM 1230 CA GLU A 78 13.549 -6.202 1.084 1.00 0.24 C ATOM 1231 C GLU A 78 14.771 -7.080 1.297 1.00 0.25 C ATOM 1232 O GLU A 78 15.494 -6.991 2.268 1.00 0.21 O ATOM 1233 CB GLU A 78 12.257 -7.072 1.009 1.00 0.28 C ATOM 1234 CG GLU A 78 11.306 -6.667 2.159 1.00 0.41 C ATOM 1235 CD GLU A 78 12.104 -6.594 3.461 1.00 1.01 C ATOM 1236 OE1 GLU A 78 12.697 -7.618 3.801 1.00 2.22 O ATOM 1237 OE2 GLU A 78 12.073 -5.503 4.014 1.00 0.81 O ATOM 0 H GLU A 78 12.971 -5.561 -0.854 1.00 0.17 H new ATOM 0 HA GLU A 78 13.428 -5.501 1.910 1.00 0.24 H new ATOM 0 HB2 GLU A 78 11.765 -6.931 0.047 1.00 0.28 H new ATOM 0 HB3 GLU A 78 12.511 -8.129 1.086 1.00 0.28 H new ATOM 0 HG2 GLU A 78 10.845 -5.703 1.945 1.00 0.41 H new ATOM 0 HG3 GLU A 78 10.498 -7.392 2.253 1.00 0.41 H new ATOM 1244 N GLU A 79 14.959 -7.951 0.352 1.00 0.37 N ATOM 1245 CA GLU A 79 16.112 -8.882 0.385 1.00 0.47 C ATOM 1246 C GLU A 79 17.425 -8.166 0.715 1.00 0.51 C ATOM 1247 O GLU A 79 18.112 -8.567 1.640 1.00 0.68 O ATOM 1248 CB GLU A 79 16.073 -9.566 -0.983 1.00 0.71 C ATOM 1249 CG GLU A 79 14.998 -10.676 -0.813 1.00 0.78 C ATOM 1250 CD GLU A 79 15.466 -11.717 0.198 1.00 1.89 C ATOM 1251 OE1 GLU A 79 16.355 -12.442 -0.215 1.00 1.48 O ATOM 1252 OE2 GLU A 79 14.944 -11.698 1.301 1.00 3.48 O ATOM 0 H GLU A 79 14.349 -8.058 -0.458 1.00 0.37 H new ATOM 0 HA GLU A 79 16.050 -9.621 1.184 1.00 0.47 H new ATOM 0 HB2 GLU A 79 15.803 -8.865 -1.773 1.00 0.71 H new ATOM 0 HB3 GLU A 79 17.043 -9.986 -1.248 1.00 0.71 H new ATOM 0 HG2 GLU A 79 14.059 -10.234 -0.481 1.00 0.78 H new ATOM 0 HG3 GLU A 79 14.804 -11.154 -1.773 1.00 0.78 H new ATOM 1259 N LEU A 80 17.758 -7.163 -0.053 1.00 0.43 N ATOM 1260 CA LEU A 80 19.007 -6.372 0.178 1.00 0.48 C ATOM 1261 C LEU A 80 19.181 -5.970 1.620 1.00 0.53 C ATOM 1262 O LEU A 80 20.182 -6.290 2.204 1.00 0.76 O ATOM 1263 CB LEU A 80 18.943 -5.156 -0.669 1.00 0.38 C ATOM 1264 CG LEU A 80 19.231 -5.506 -2.102 1.00 0.39 C ATOM 1265 CD1 LEU A 80 19.169 -4.227 -2.881 1.00 0.43 C ATOM 1266 CD2 LEU A 80 20.629 -6.099 -2.171 1.00 0.37 C ATOM 0 H LEU A 80 17.204 -6.850 -0.850 1.00 0.43 H new ATOM 0 HA LEU A 80 19.861 -6.997 -0.081 1.00 0.48 H new ATOM 0 HB2 LEU A 80 17.956 -4.700 -0.590 1.00 0.38 H new ATOM 0 HB3 LEU A 80 19.664 -4.419 -0.315 1.00 0.38 H new ATOM 0 HG LEU A 80 18.520 -6.227 -2.504 1.00 0.39 H new ATOM 0 HD11 LEU A 80 19.372 -4.431 -3.932 1.00 0.43 H new ATOM 0 HD12 LEU A 80 18.176 -3.788 -2.782 1.00 0.43 H new ATOM 0 HD13 LEU A 80 19.913 -3.530 -2.496 1.00 0.43 H new ATOM 0 HD21 LEU A 80 20.862 -6.362 -3.203 1.00 0.37 H new ATOM 0 HD22 LEU A 80 21.353 -5.368 -1.810 1.00 0.37 H new ATOM 0 HD23 LEU A 80 20.676 -6.993 -1.549 1.00 0.37 H new ATOM 1278 N LYS A 81 18.236 -5.260 2.139 1.00 0.35 N ATOM 1279 CA LYS A 81 18.274 -4.805 3.569 1.00 0.54 C ATOM 1280 C LYS A 81 19.058 -5.778 4.484 1.00 0.69 C ATOM 1281 O LYS A 81 20.003 -5.384 5.135 1.00 1.03 O ATOM 1282 CB LYS A 81 16.800 -4.634 3.849 1.00 0.45 C ATOM 1283 CG LYS A 81 16.189 -5.330 5.096 1.00 1.62 C ATOM 1284 CD LYS A 81 14.688 -4.931 5.101 1.00 1.42 C ATOM 1285 CE LYS A 81 14.466 -3.467 5.555 1.00 0.79 C ATOM 1286 NZ LYS A 81 13.088 -3.021 5.156 1.00 1.68 N ATOM 0 H LYS A 81 17.407 -4.960 1.627 1.00 0.35 H new ATOM 0 HA LYS A 81 18.829 -3.888 3.767 1.00 0.54 H new ATOM 0 HB2 LYS A 81 16.603 -3.566 3.938 1.00 0.45 H new ATOM 0 HB3 LYS A 81 16.255 -4.987 2.974 1.00 0.45 H new ATOM 0 HG2 LYS A 81 16.307 -6.412 5.039 1.00 1.62 H new ATOM 0 HG3 LYS A 81 16.685 -5.003 6.010 1.00 1.62 H new ATOM 0 HD2 LYS A 81 14.276 -5.064 4.101 1.00 1.42 H new ATOM 0 HD3 LYS A 81 14.139 -5.601 5.763 1.00 1.42 H new ATOM 0 HE2 LYS A 81 14.586 -3.388 6.635 1.00 0.79 H new ATOM 0 HE3 LYS A 81 15.215 -2.817 5.102 1.00 0.79 H new ATOM 0 HZ1 LYS A 81 13.146 -2.100 4.677 1.00 1.68 H new ATOM 0 HZ2 LYS A 81 12.670 -3.721 4.510 1.00 1.68 H new ATOM 0 HZ3 LYS A 81 12.492 -2.933 6.004 1.00 1.68 H new ATOM 1300 N LYS A 82 18.642 -7.021 4.473 1.00 0.57 N ATOM 1301 CA LYS A 82 19.281 -8.097 5.288 1.00 0.64 C ATOM 1302 C LYS A 82 20.799 -8.229 5.026 1.00 0.49 C ATOM 1303 O LYS A 82 21.660 -8.293 5.878 1.00 0.51 O ATOM 1304 CB LYS A 82 18.626 -9.419 4.928 1.00 0.88 C ATOM 1305 CG LYS A 82 17.119 -9.469 5.281 1.00 0.93 C ATOM 1306 CD LYS A 82 16.281 -9.558 3.983 1.00 1.37 C ATOM 1307 CE LYS A 82 14.859 -10.032 4.273 1.00 1.09 C ATOM 1308 NZ LYS A 82 14.035 -9.848 3.042 1.00 1.78 N ATOM 0 H LYS A 82 17.855 -7.343 3.910 1.00 0.57 H new ATOM 0 HA LYS A 82 19.146 -7.837 6.338 1.00 0.64 H new ATOM 0 HB2 LYS A 82 18.749 -9.599 3.860 1.00 0.88 H new ATOM 0 HB3 LYS A 82 19.141 -10.226 5.448 1.00 0.88 H new ATOM 0 HG2 LYS A 82 16.913 -10.330 5.918 1.00 0.93 H new ATOM 0 HG3 LYS A 82 16.838 -8.580 5.846 1.00 0.93 H new ATOM 0 HD2 LYS A 82 16.250 -8.581 3.500 1.00 1.37 H new ATOM 0 HD3 LYS A 82 16.760 -10.244 3.284 1.00 1.37 H new ATOM 0 HE2 LYS A 82 14.863 -11.080 4.572 1.00 1.09 H new ATOM 0 HE3 LYS A 82 14.433 -9.466 5.101 1.00 1.09 H new ATOM 0 HZ1 LYS A 82 13.144 -10.375 3.139 1.00 1.78 H new ATOM 0 HZ2 LYS A 82 13.827 -8.837 2.911 1.00 1.78 H new ATOM 0 HZ3 LYS A 82 14.559 -10.203 2.217 1.00 1.78 H new ATOM 1322 N LYS A 83 20.979 -8.280 3.740 1.00 0.32 N ATOM 1323 CA LYS A 83 22.262 -8.419 3.026 1.00 0.22 C ATOM 1324 C LYS A 83 23.263 -7.288 3.204 1.00 0.42 C ATOM 1325 O LYS A 83 24.371 -7.509 3.647 1.00 0.52 O ATOM 1326 CB LYS A 83 21.950 -8.558 1.534 1.00 0.22 C ATOM 1327 CG LYS A 83 20.993 -9.734 1.257 1.00 0.21 C ATOM 1328 CD LYS A 83 20.322 -9.541 -0.164 1.00 0.37 C ATOM 1329 CE LYS A 83 19.576 -10.805 -0.570 1.00 0.60 C ATOM 1330 NZ LYS A 83 18.432 -11.027 0.372 1.00 2.38 N ATOM 0 H LYS A 83 20.191 -8.223 3.095 1.00 0.32 H new ATOM 0 HA LYS A 83 22.747 -9.292 3.463 1.00 0.22 H new ATOM 0 HB2 LYS A 83 21.505 -7.633 1.168 1.00 0.22 H new ATOM 0 HB3 LYS A 83 22.877 -8.706 0.981 1.00 0.22 H new ATOM 0 HG2 LYS A 83 21.539 -10.677 1.289 1.00 0.21 H new ATOM 0 HG3 LYS A 83 20.226 -9.783 2.030 1.00 0.21 H new ATOM 0 HD2 LYS A 83 19.633 -8.696 -0.137 1.00 0.37 H new ATOM 0 HD3 LYS A 83 21.085 -9.307 -0.906 1.00 0.37 H new ATOM 0 HE2 LYS A 83 19.208 -10.712 -1.592 1.00 0.60 H new ATOM 0 HE3 LYS A 83 20.250 -11.661 -0.550 1.00 0.60 H new ATOM 0 HZ1 LYS A 83 17.580 -11.276 -0.169 1.00 2.38 H new ATOM 0 HZ2 LYS A 83 18.666 -11.801 1.026 1.00 2.38 H new ATOM 0 HZ3 LYS A 83 18.255 -10.157 0.914 1.00 2.38 H new ATOM 1344 N TYR A 84 22.818 -6.106 2.858 1.00 0.52 N ATOM 1345 CA TYR A 84 23.726 -4.920 2.966 1.00 0.79 C ATOM 1346 C TYR A 84 23.384 -3.731 3.841 1.00 1.41 C ATOM 1347 O TYR A 84 24.374 -3.068 4.099 1.00 2.08 O ATOM 1348 CB TYR A 84 24.040 -4.318 1.539 1.00 1.03 C ATOM 1349 CG TYR A 84 24.266 -5.416 0.525 1.00 0.94 C ATOM 1350 CD1 TYR A 84 23.184 -6.039 -0.077 1.00 1.27 C ATOM 1351 CD2 TYR A 84 25.555 -5.796 0.215 1.00 1.23 C ATOM 1352 CE1 TYR A 84 23.385 -7.043 -0.984 1.00 1.41 C ATOM 1353 CE2 TYR A 84 25.744 -6.813 -0.707 1.00 1.12 C ATOM 1354 CZ TYR A 84 24.663 -7.429 -1.302 1.00 0.98 C ATOM 1355 OH TYR A 84 24.893 -8.408 -2.238 1.00 1.06 O ATOM 0 H TYR A 84 21.879 -5.911 2.510 1.00 0.52 H new ATOM 0 HA TYR A 84 24.552 -5.407 3.485 1.00 0.79 H new ATOM 0 HB2 TYR A 84 23.213 -3.686 1.217 1.00 1.03 H new ATOM 0 HB3 TYR A 84 24.924 -3.682 1.595 1.00 1.03 H new ATOM 0 HD1 TYR A 84 22.179 -5.731 0.171 1.00 1.27 H new ATOM 0 HD2 TYR A 84 26.400 -5.311 0.681 1.00 1.23 H new ATOM 0 HE1 TYR A 84 22.541 -7.530 -1.448 1.00 1.41 H new ATOM 0 HE2 TYR A 84 26.746 -7.126 -0.962 1.00 1.12 H new ATOM 0 HH TYR A 84 24.045 -8.838 -2.477 1.00 1.06 H new ATOM 1365 N GLY A 85 22.179 -3.376 4.291 1.00 1.33 N ATOM 1366 CA GLY A 85 22.291 -2.112 5.144 1.00 2.20 C ATOM 1367 C GLY A 85 21.241 -1.476 6.032 1.00 1.21 C ATOM 1368 O GLY A 85 21.604 -0.879 7.035 1.00 0.80 O ATOM 0 H GLY A 85 21.269 -3.813 4.144 1.00 1.33 H new ATOM 0 HA2 GLY A 85 23.144 -2.289 5.799 1.00 2.20 H new ATOM 0 HA3 GLY A 85 22.583 -1.327 4.447 1.00 2.20 H new ATOM 1372 N ILE A 86 20.008 -1.601 5.642 1.00 1.04 N ATOM 1373 CA ILE A 86 18.875 -1.060 6.335 1.00 0.72 C ATOM 1374 C ILE A 86 17.993 -2.230 6.810 1.00 1.51 C ATOM 1375 O ILE A 86 18.175 -2.574 7.956 1.00 1.23 O ATOM 1376 CB ILE A 86 18.266 -0.092 5.251 1.00 0.81 C ATOM 1377 CG1 ILE A 86 16.948 0.394 5.730 1.00 0.86 C ATOM 1378 CG2 ILE A 86 18.019 -0.732 3.866 1.00 1.50 C ATOM 1379 CD1 ILE A 86 16.970 1.929 5.894 1.00 0.98 C ATOM 1380 OXT ILE A 86 17.204 -2.716 6.026 1.00 2.74 O ATOM 0 H ILE A 86 19.752 -2.106 4.793 1.00 1.04 H new ATOM 0 HA ILE A 86 19.055 -0.503 7.255 1.00 0.72 H new ATOM 0 HB ILE A 86 19.009 0.695 5.122 1.00 0.81 H new ATOM 0 HG12 ILE A 86 16.169 0.108 5.024 1.00 0.86 H new ATOM 0 HG13 ILE A 86 16.703 -0.077 6.682 1.00 0.86 H new ATOM 0 HG21 ILE A 86 17.599 0.013 3.190 1.00 1.50 H new ATOM 0 HG22 ILE A 86 18.962 -1.098 3.461 1.00 1.50 H new ATOM 0 HG23 ILE A 86 17.321 -1.563 3.968 1.00 1.50 H new ATOM 0 HD11 ILE A 86 15.997 2.271 6.246 1.00 0.98 H new ATOM 0 HD12 ILE A 86 17.736 2.207 6.618 1.00 0.98 H new ATOM 0 HD13 ILE A 86 17.193 2.394 4.934 1.00 0.98 H new