USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 414 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 91 MET CE :methyl -156:sc= -0.197 (180deg=-0.899) USER MOD Set 1.2: A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0.0935 K(o=0.093,f=-3) USER MOD Single : A 38 ASN : amide:sc= -0.109 X(o=-0.11,f=-0.078) USER MOD Single : A 41 GLN : amide:sc= -1.15! K(o=-1.2!,f=-0.023) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.402 K(o=0.4,f=-4.4!) USER MOD Single : A 78 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0591) USER MOD Single : A 80 LYS NZ :NH3+ 140:sc= -0.814 (180deg=-3.65!) USER MOD Single : A 85 SER OG : rot -75:sc= 0.968 USER MOD Single : A 87 ASN : amide:sc= -0.0487 X(o=-0.049,f=0.0014) USER MOD Single : A 89 ASN : amide:sc= -0.42 X(o=-0.42,f=-0.6) USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.362 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 HIS : no HD1:sc= -0.195 X(o=-0.19,f=0) USER MOD Single : A 109 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 163:sc= -0.07 (180deg=-0.394) USER MOD Single : A 111 LYS NZ :NH3+ -176:sc= 1.18 (180deg=1.12) USER MOD Single : A 114 SER OG : rot 180:sc= 0 USER MOD Single : A 117 SER OG : rot -73:sc= 0.58 USER MOD Single : A 118 TYR OH : rot 103:sc= 0.184 USER MOD Single : A 123 LYS NZ :NH3+ -166:sc= -0.0829 (180deg=-0.324) USER MOD ----------------------------------------------------------------- ATOM 50 N GLY A 29 6.269 -2.881 -6.064 1.00 1.43 N ATOM 51 CA GLY A 29 5.927 -2.267 -7.328 1.00 0.99 C ATOM 52 C GLY A 29 4.550 -1.652 -7.308 1.00 0.78 C ATOM 53 O GLY A 29 4.325 -0.651 -6.634 1.00 1.00 O ATOM 0 HA2 GLY A 29 6.663 -1.499 -7.568 1.00 0.99 H new ATOM 0 HA3 GLY A 29 5.978 -3.015 -8.119 1.00 0.99 H new ATOM 57 N ALA A 30 3.624 -2.258 -8.026 1.00 0.70 N ATOM 58 CA ALA A 30 2.288 -1.707 -8.149 1.00 0.54 C ATOM 59 C ALA A 30 1.249 -2.618 -7.506 1.00 0.49 C ATOM 60 O ALA A 30 0.973 -3.718 -7.987 1.00 0.60 O ATOM 61 CB ALA A 30 1.954 -1.471 -9.616 1.00 0.68 C ATOM 0 H ALA A 30 3.772 -3.131 -8.532 1.00 0.70 H new ATOM 0 HA ALA A 30 2.265 -0.754 -7.620 1.00 0.54 H new ATOM 0 HB1 ALA A 30 0.949 -1.057 -9.698 1.00 0.68 H new ATOM 0 HB2 ALA A 30 2.671 -0.771 -10.044 1.00 0.68 H new ATOM 0 HB3 ALA A 30 2.003 -2.416 -10.157 1.00 0.68 H new ATOM 67 N ILE A 31 0.701 -2.170 -6.395 1.00 0.40 N ATOM 68 CA ILE A 31 -0.385 -2.877 -5.750 1.00 0.39 C ATOM 69 C ILE A 31 -1.428 -1.892 -5.260 1.00 0.35 C ATOM 70 O ILE A 31 -1.101 -0.783 -4.848 1.00 0.36 O ATOM 71 CB ILE A 31 0.035 -3.658 -4.761 1.00 0.46 C ATOM 72 CG1 ILE A 31 -1.119 -4.380 -4.069 1.00 0.48 C ATOM 73 CG2 ILE A 31 0.889 -2.880 -3.759 1.00 0.52 C ATOM 74 CD1 ILE A 31 -0.708 -5.168 -2.844 1.00 0.90 C ATOM 0 H ILE A 31 0.992 -1.316 -5.919 1.00 0.40 H new ATOM 0 HA ILE A 31 -0.837 -3.534 -6.493 1.00 0.39 H new ATOM 0 HB ILE A 31 0.667 -4.425 -5.209 1.00 0.46 H new ATOM 0 HG12 ILE A 31 -1.872 -3.646 -3.780 1.00 0.48 H new ATOM 0 HG13 ILE A 31 -1.590 -5.057 -4.782 1.00 0.48 H new ATOM 0 HG21 ILE A 31 1.216 -3.549 -2.963 1.00 0.52 H new ATOM 0 HG22 ILE A 31 1.761 -2.467 -4.267 1.00 0.52 H new ATOM 0 HG23 ILE A 31 0.300 -2.068 -3.332 1.00 0.52 H new ATOM 0 HD11 ILE A 31 -1.584 -5.651 -2.411 1.00 0.90 H new ATOM 0 HD12 ILE A 31 0.021 -5.927 -3.127 1.00 0.90 H new ATOM 0 HD13 ILE A 31 -0.265 -4.495 -2.110 1.00 0.90 H new ATOM 86 N GLN A 32 -2.683 -2.252 -5.407 1.00 0.38 N ATOM 87 CA GLN A 32 -3.749 -1.398 -4.936 1.00 0.40 C ATOM 88 C GLN A 32 -4.508 -2.062 -3.810 1.00 0.37 C ATOM 89 O GLN A 32 -4.704 -3.283 -3.796 1.00 0.44 O ATOM 90 CB GLN A 32 -4.710 -0.999 -6.057 1.00 0.50 C ATOM 91 CG GLN A 32 -5.585 -2.118 -6.591 1.00 0.55 C ATOM 92 CD GLN A 32 -6.941 -1.610 -7.043 1.00 1.11 C ATOM 93 OE1 GLN A 32 -7.878 -1.533 -6.259 1.00 2.22 O ATOM 94 NE2 GLN A 32 -7.056 -1.270 -8.312 1.00 0.93 N ATOM 0 H GLN A 32 -2.989 -3.121 -5.844 1.00 0.38 H new ATOM 0 HA GLN A 32 -3.283 -0.485 -4.564 1.00 0.40 H new ATOM 0 HB2 GLN A 32 -5.354 -0.199 -5.693 1.00 0.50 H new ATOM 0 HB3 GLN A 32 -4.128 -0.589 -6.883 1.00 0.50 H new ATOM 0 HG2 GLN A 32 -5.082 -2.604 -7.427 1.00 0.55 H new ATOM 0 HG3 GLN A 32 -5.720 -2.874 -5.817 1.00 0.55 H new ATOM 0 HE21 GLN A 32 -6.253 -1.348 -8.936 1.00 0.93 H new ATOM 0 HE22 GLN A 32 -7.948 -0.929 -8.670 1.00 0.93 H new ATOM 103 N LEU A 33 -4.916 -1.253 -2.863 1.00 0.34 N ATOM 104 CA LEU A 33 -5.718 -1.720 -1.754 1.00 0.36 C ATOM 105 C LEU A 33 -7.000 -0.916 -1.683 1.00 0.35 C ATOM 106 O LEU A 33 -7.082 0.187 -2.213 1.00 0.43 O ATOM 107 CB LEU A 33 -4.920 -1.655 -0.441 1.00 0.45 C ATOM 108 CG LEU A 33 -4.169 -0.346 -0.165 1.00 0.46 C ATOM 109 CD1 LEU A 33 -5.114 0.738 0.318 1.00 0.72 C ATOM 110 CD2 LEU A 33 -3.063 -0.580 0.850 1.00 0.71 C ATOM 0 H LEU A 33 -4.704 -0.256 -2.837 1.00 0.34 H new ATOM 0 HA LEU A 33 -5.983 -2.766 -1.910 1.00 0.36 H new ATOM 0 HB2 LEU A 33 -5.607 -1.836 0.386 1.00 0.45 H new ATOM 0 HB3 LEU A 33 -4.197 -2.471 -0.439 1.00 0.45 H new ATOM 0 HG LEU A 33 -3.723 -0.007 -1.100 1.00 0.46 H new ATOM 0 HD11 LEU A 33 -4.552 1.653 0.505 1.00 0.72 H new ATOM 0 HD12 LEU A 33 -5.871 0.926 -0.443 1.00 0.72 H new ATOM 0 HD13 LEU A 33 -5.598 0.415 1.239 1.00 0.72 H new ATOM 0 HD21 LEU A 33 -2.537 0.356 1.038 1.00 0.71 H new ATOM 0 HD22 LEU A 33 -3.495 -0.946 1.781 1.00 0.71 H new ATOM 0 HD23 LEU A 33 -2.362 -1.318 0.460 1.00 0.71 H new ATOM 122 N ASP A 34 -8.009 -1.479 -1.065 1.00 0.35 N ATOM 123 CA ASP A 34 -9.283 -0.787 -0.945 1.00 0.45 C ATOM 124 C ASP A 34 -9.230 0.229 0.180 1.00 0.53 C ATOM 125 O ASP A 34 -8.390 0.146 1.077 1.00 0.58 O ATOM 126 CB ASP A 34 -10.451 -1.769 -0.747 1.00 0.55 C ATOM 127 CG ASP A 34 -10.279 -2.701 0.438 1.00 0.65 C ATOM 128 OD1 ASP A 34 -9.963 -2.223 1.544 1.00 0.88 O ATOM 129 OD2 ASP A 34 -10.494 -3.919 0.269 1.00 1.15 O ATOM 0 H ASP A 34 -7.981 -2.405 -0.639 1.00 0.35 H new ATOM 0 HA ASP A 34 -9.463 -0.259 -1.882 1.00 0.45 H new ATOM 0 HB2 ASP A 34 -11.372 -1.201 -0.619 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -10.568 -2.366 -1.652 1.00 0.55 H new ATOM 134 N GLY A 35 -10.123 1.201 0.114 1.00 0.67 N ATOM 135 CA GLY A 35 -10.184 2.235 1.129 1.00 0.84 C ATOM 136 C GLY A 35 -10.856 1.745 2.394 1.00 0.85 C ATOM 137 O GLY A 35 -11.344 2.536 3.201 1.00 1.20 O ATOM 0 H GLY A 35 -10.814 1.295 -0.630 1.00 0.67 H new ATOM 0 HA2 GLY A 35 -9.175 2.575 1.362 1.00 0.84 H new ATOM 0 HA3 GLY A 35 -10.728 3.095 0.739 1.00 0.84 H new ATOM 141 N ASP A 36 -10.873 0.433 2.551 1.00 0.69 N ATOM 142 CA ASP A 36 -11.490 -0.215 3.690 1.00 0.83 C ATOM 143 C ASP A 36 -10.407 -0.728 4.625 1.00 0.83 C ATOM 144 O ASP A 36 -10.576 -0.760 5.846 1.00 1.10 O ATOM 145 CB ASP A 36 -12.361 -1.367 3.193 1.00 0.89 C ATOM 146 CG ASP A 36 -13.268 -1.928 4.271 1.00 1.24 C ATOM 147 OD1 ASP A 36 -14.227 -1.232 4.676 1.00 1.81 O ATOM 148 OD2 ASP A 36 -13.018 -3.063 4.731 1.00 1.77 O ATOM 0 H ASP A 36 -10.455 -0.216 1.885 1.00 0.69 H new ATOM 0 HA ASP A 36 -12.114 0.493 4.236 1.00 0.83 H new ATOM 0 HB2 ASP A 36 -12.969 -1.022 2.357 1.00 0.89 H new ATOM 0 HB3 ASP A 36 -11.720 -2.163 2.814 1.00 0.89 H new ATOM 153 N GLY A 37 -9.283 -1.120 4.035 1.00 0.67 N ATOM 154 CA GLY A 37 -8.141 -1.558 4.811 1.00 0.81 C ATOM 155 C GLY A 37 -7.611 -2.900 4.354 1.00 0.78 C ATOM 156 O GLY A 37 -6.779 -3.507 5.024 1.00 1.05 O ATOM 0 H GLY A 37 -9.144 -1.142 3.025 1.00 0.67 H new ATOM 0 HA2 GLY A 37 -7.348 -0.813 4.737 1.00 0.81 H new ATOM 0 HA3 GLY A 37 -8.422 -1.621 5.862 1.00 0.81 H new ATOM 160 N ASN A 38 -8.084 -3.366 3.212 1.00 0.61 N ATOM 161 CA ASN A 38 -7.703 -4.676 2.705 1.00 0.73 C ATOM 162 C ASN A 38 -7.006 -4.523 1.367 1.00 0.57 C ATOM 163 O ASN A 38 -7.196 -3.530 0.669 1.00 0.49 O ATOM 164 CB ASN A 38 -8.941 -5.560 2.531 1.00 0.95 C ATOM 165 CG ASN A 38 -9.969 -5.362 3.629 1.00 1.13 C ATOM 166 OD1 ASN A 38 -9.949 -6.045 4.655 1.00 1.57 O ATOM 167 ND2 ASN A 38 -10.872 -4.415 3.418 1.00 1.38 N ATOM 0 H ASN A 38 -8.735 -2.856 2.615 1.00 0.61 H new ATOM 0 HA ASN A 38 -7.028 -5.144 3.421 1.00 0.73 H new ATOM 0 HB2 ASN A 38 -9.401 -5.345 1.567 1.00 0.95 H new ATOM 0 HB3 ASN A 38 -8.634 -6.606 2.512 1.00 0.95 H new ATOM 0 HD21 ASN A 38 -11.588 -4.228 4.120 1.00 1.38 H new ATOM 0 HD22 ASN A 38 -10.851 -3.874 2.554 1.00 1.38 H new ATOM 174 N ILE A 39 -6.187 -5.497 1.013 1.00 0.65 N ATOM 175 CA ILE A 39 -5.573 -5.509 -0.297 1.00 0.57 C ATOM 176 C ILE A 39 -6.642 -5.811 -1.343 1.00 0.59 C ATOM 177 O ILE A 39 -7.509 -6.658 -1.125 1.00 0.77 O ATOM 178 CB ILE A 39 -4.579 -6.391 -0.364 1.00 0.62 C ATOM 179 CG1 ILE A 39 -3.453 -6.021 0.602 1.00 0.72 C ATOM 180 CG2 ILE A 39 -4.033 -6.516 -1.787 1.00 0.61 C ATOM 181 CD1 ILE A 39 -2.857 -4.651 0.362 1.00 1.18 C ATOM 0 H ILE A 39 -5.935 -6.284 1.611 1.00 0.65 H new ATOM 0 HA ILE A 39 -5.138 -4.529 -0.492 1.00 0.57 H new ATOM 0 HB ILE A 39 -4.986 -7.359 -0.072 1.00 0.62 H new ATOM 0 HG12 ILE A 39 -3.835 -6.065 1.622 1.00 0.72 H new ATOM 0 HG13 ILE A 39 -2.663 -6.768 0.525 1.00 0.72 H new ATOM 0 HG21 ILE A 39 -3.223 -7.245 -1.803 1.00 0.61 H new ATOM 0 HG22 ILE A 39 -4.830 -6.844 -2.455 1.00 0.61 H new ATOM 0 HG23 ILE A 39 -3.657 -5.548 -2.119 1.00 0.61 H new ATOM 0 HD11 ILE A 39 -2.066 -4.466 1.089 1.00 1.18 H new ATOM 0 HD12 ILE A 39 -2.442 -4.606 -0.645 1.00 1.18 H new ATOM 0 HD13 ILE A 39 -3.633 -3.893 0.469 1.00 1.18 H new ATOM 193 N LEU A 40 -6.617 -5.076 -2.440 1.00 0.51 N ATOM 194 CA LEU A 40 -7.654 -5.180 -3.443 1.00 0.61 C ATOM 195 C LEU A 40 -7.138 -6.003 -4.602 1.00 0.60 C ATOM 196 O LEU A 40 -7.621 -7.101 -4.870 1.00 0.72 O ATOM 197 CB LEU A 40 -8.046 -3.778 -3.916 1.00 0.66 C ATOM 198 CG LEU A 40 -9.398 -3.632 -4.635 1.00 1.07 C ATOM 199 CD1 LEU A 40 -9.471 -4.471 -5.907 1.00 1.56 C ATOM 200 CD2 LEU A 40 -10.548 -3.972 -3.697 1.00 1.54 C ATOM 0 H LEU A 40 -5.886 -4.399 -2.657 1.00 0.51 H new ATOM 0 HA LEU A 40 -8.534 -5.667 -3.024 1.00 0.61 H new ATOM 0 HB2 LEU A 40 -8.051 -3.118 -3.049 1.00 0.66 H new ATOM 0 HB3 LEU A 40 -7.266 -3.417 -4.586 1.00 0.66 H new ATOM 0 HG LEU A 40 -9.489 -2.588 -4.935 1.00 1.07 H new ATOM 0 HD11 LEU A 40 -10.444 -4.334 -6.378 1.00 1.56 H new ATOM 0 HD12 LEU A 40 -8.687 -4.156 -6.596 1.00 1.56 H new ATOM 0 HD13 LEU A 40 -9.334 -5.523 -5.657 1.00 1.56 H new ATOM 0 HD21 LEU A 40 -11.494 -3.862 -4.227 1.00 1.54 H new ATOM 0 HD22 LEU A 40 -10.443 -5.000 -3.351 1.00 1.54 H new ATOM 0 HD23 LEU A 40 -10.531 -3.298 -2.841 1.00 1.54 H new ATOM 212 N GLN A 41 -6.142 -5.467 -5.273 1.00 0.50 N ATOM 213 CA GLN A 41 -5.599 -6.111 -6.460 1.00 0.55 C ATOM 214 C GLN A 41 -4.095 -5.889 -6.566 1.00 0.46 C ATOM 215 O GLN A 41 -3.604 -4.778 -6.370 1.00 0.46 O ATOM 216 CB GLN A 41 -6.309 -5.584 -7.709 1.00 0.67 C ATOM 217 CG GLN A 41 -5.818 -6.200 -9.011 1.00 1.08 C ATOM 218 CD GLN A 41 -6.621 -5.744 -10.214 1.00 1.73 C ATOM 219 OE1 GLN A 41 -6.090 -5.627 -11.319 1.00 2.41 O ATOM 220 NE2 GLN A 41 -7.909 -5.498 -10.014 1.00 2.37 N ATOM 0 H GLN A 41 -5.689 -4.588 -5.021 1.00 0.50 H new ATOM 0 HA GLN A 41 -5.771 -7.184 -6.379 1.00 0.55 H new ATOM 0 HB2 GLN A 41 -7.378 -5.771 -7.612 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -6.178 -4.503 -7.759 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -4.770 -5.939 -9.159 1.00 1.08 H new ATOM 0 HG3 GLN A 41 -5.869 -7.286 -8.936 1.00 1.08 H new ATOM 0 HE21 GLN A 41 -8.310 -5.607 -9.083 1.00 2.37 H new ATOM 0 HE22 GLN A 41 -8.498 -5.200 -10.792 1.00 2.37 H new ATOM 229 N TYR A 42 -3.375 -6.955 -6.874 1.00 0.57 N ATOM 230 CA TYR A 42 -1.927 -6.902 -7.002 1.00 0.58 C ATOM 231 C TYR A 42 -1.524 -7.145 -8.452 1.00 0.65 C ATOM 232 O TYR A 42 -1.833 -8.195 -9.018 1.00 0.79 O ATOM 233 CB TYR A 42 -1.291 -7.954 -6.085 1.00 0.71 C ATOM 234 CG TYR A 42 0.223 -7.970 -6.090 1.00 0.82 C ATOM 235 CD1 TYR A 42 0.923 -9.098 -6.497 1.00 1.09 C ATOM 236 CD2 TYR A 42 0.951 -6.849 -5.711 1.00 0.82 C ATOM 237 CE1 TYR A 42 2.304 -9.111 -6.527 1.00 1.26 C ATOM 238 CE2 TYR A 42 2.334 -6.854 -5.735 1.00 1.02 C ATOM 239 CZ TYR A 42 3.006 -8.009 -6.056 1.00 1.21 C ATOM 240 OH TYR A 42 4.384 -7.995 -6.187 1.00 1.42 O ATOM 0 H TYR A 42 -3.775 -7.878 -7.042 1.00 0.57 H new ATOM 0 HA TYR A 42 -1.573 -5.915 -6.705 1.00 0.58 H new ATOM 0 HB2 TYR A 42 -1.635 -7.782 -5.065 1.00 0.71 H new ATOM 0 HB3 TYR A 42 -1.652 -8.939 -6.381 1.00 0.71 H new ATOM 0 HD1 TYR A 42 0.378 -9.981 -6.796 1.00 1.09 H new ATOM 0 HD2 TYR A 42 0.429 -5.959 -5.392 1.00 0.82 H new ATOM 0 HE1 TYR A 42 2.833 -9.970 -6.913 1.00 1.26 H new ATOM 0 HE2 TYR A 42 2.884 -5.954 -5.502 1.00 1.02 H new ATOM 0 HH TYR A 42 4.740 -7.161 -5.814 1.00 1.42 H new ATOM 250 N ASN A 43 -0.858 -6.171 -9.056 1.00 0.63 N ATOM 251 CA ASN A 43 -0.428 -6.286 -10.442 1.00 0.75 C ATOM 252 C ASN A 43 1.088 -6.278 -10.538 1.00 0.92 C ATOM 253 O ASN A 43 1.733 -5.237 -10.435 1.00 1.02 O ATOM 254 CB ASN A 43 -1.034 -5.180 -11.321 1.00 0.78 C ATOM 255 CG ASN A 43 -1.321 -3.895 -10.572 1.00 0.73 C ATOM 256 OD1 ASN A 43 -0.499 -2.989 -10.532 1.00 1.21 O ATOM 257 ND2 ASN A 43 -2.504 -3.804 -9.983 1.00 0.88 N ATOM 0 H ASN A 43 -0.603 -5.291 -8.607 1.00 0.63 H new ATOM 0 HA ASN A 43 -0.794 -7.241 -10.819 1.00 0.75 H new ATOM 0 HB2 ASN A 43 -0.351 -4.966 -12.143 1.00 0.78 H new ATOM 0 HB3 ASN A 43 -1.960 -5.547 -11.764 1.00 0.78 H new ATOM 0 HD21 ASN A 43 -2.756 -2.957 -9.474 1.00 0.88 H new ATOM 0 HD22 ASN A 43 -3.163 -4.581 -10.039 1.00 0.88 H new ATOM 756 N GLY A 77 1.013 6.612 4.449 1.00 3.20 N ATOM 757 CA GLY A 77 1.457 7.921 4.030 1.00 2.71 C ATOM 758 C GLY A 77 0.491 8.969 4.504 1.00 1.94 C ATOM 759 O GLY A 77 0.711 9.627 5.521 1.00 2.44 O ATOM 0 HA2 GLY A 77 2.450 8.123 4.431 1.00 2.71 H new ATOM 0 HA3 GLY A 77 1.539 7.955 2.944 1.00 2.71 H new ATOM 763 N LYS A 78 -0.594 9.104 3.771 1.00 1.39 N ATOM 764 CA LYS A 78 -1.720 9.903 4.202 1.00 1.29 C ATOM 765 C LYS A 78 -2.972 9.068 4.037 1.00 1.03 C ATOM 766 O LYS A 78 -3.854 9.411 3.264 1.00 1.02 O ATOM 767 CB LYS A 78 -1.839 11.187 3.374 1.00 2.10 C ATOM 768 CG LYS A 78 -0.599 12.062 3.409 1.00 2.61 C ATOM 769 CD LYS A 78 -0.812 13.350 2.629 1.00 3.18 C ATOM 770 CE LYS A 78 -1.857 14.236 3.291 1.00 3.78 C ATOM 771 NZ LYS A 78 -1.357 14.832 4.557 1.00 4.14 N ATOM 0 H LYS A 78 -0.720 8.663 2.860 1.00 1.39 H new ATOM 0 HA LYS A 78 -1.581 10.195 5.243 1.00 1.29 H new ATOM 0 HB2 LYS A 78 -2.054 10.921 2.339 1.00 2.10 H new ATOM 0 HB3 LYS A 78 -2.689 11.764 3.738 1.00 2.10 H new ATOM 0 HG2 LYS A 78 -0.346 12.298 4.443 1.00 2.61 H new ATOM 0 HG3 LYS A 78 0.246 11.516 2.990 1.00 2.61 H new ATOM 0 HD2 LYS A 78 0.131 13.891 2.554 1.00 3.18 H new ATOM 0 HD3 LYS A 78 -1.125 13.113 1.612 1.00 3.18 H new ATOM 0 HE2 LYS A 78 -2.146 15.032 2.604 1.00 3.78 H new ATOM 0 HE3 LYS A 78 -2.753 13.650 3.495 1.00 3.78 H new ATOM 0 HZ1 LYS A 78 -2.043 15.532 4.906 1.00 4.14 H new ATOM 0 HZ2 LYS A 78 -1.234 14.083 5.268 1.00 4.14 H new ATOM 0 HZ3 LYS A 78 -0.444 15.299 4.384 1.00 4.14 H new ATOM 785 N PHE A 79 -3.030 7.947 4.745 1.00 0.95 N ATOM 786 CA PHE A 79 -4.100 6.988 4.532 1.00 0.77 C ATOM 787 C PHE A 79 -5.318 7.336 5.368 1.00 0.70 C ATOM 788 O PHE A 79 -6.460 7.198 4.889 1.00 0.64 O ATOM 789 CB PHE A 79 -3.641 5.561 4.837 1.00 0.88 C ATOM 790 CG PHE A 79 -4.586 4.525 4.293 1.00 0.79 C ATOM 791 CD1 PHE A 79 -5.453 3.833 5.125 1.00 0.86 C ATOM 792 CD2 PHE A 79 -4.620 4.267 2.935 1.00 0.78 C ATOM 793 CE1 PHE A 79 -6.334 2.901 4.605 1.00 0.85 C ATOM 794 CE2 PHE A 79 -5.493 3.338 2.412 1.00 0.84 C ATOM 795 CZ PHE A 79 -6.353 2.654 3.246 1.00 0.82 C ATOM 0 H PHE A 79 -2.356 7.684 5.463 1.00 0.95 H new ATOM 0 HA PHE A 79 -4.375 7.039 3.479 1.00 0.77 H new ATOM 0 HB2 PHE A 79 -2.650 5.403 4.413 1.00 0.88 H new ATOM 0 HB3 PHE A 79 -3.550 5.435 5.916 1.00 0.88 H new ATOM 0 HD1 PHE A 79 -5.441 4.023 6.188 1.00 0.86 H new ATOM 0 HD2 PHE A 79 -3.953 4.801 2.275 1.00 0.78 H new ATOM 0 HE1 PHE A 79 -7.006 2.367 5.261 1.00 0.85 H new ATOM 0 HE2 PHE A 79 -5.504 3.145 1.349 1.00 0.84 H new ATOM 0 HZ PHE A 79 -7.039 1.927 2.837 1.00 0.82 H new ATOM 805 N LYS A 80 -5.080 7.818 6.603 1.00 0.82 N ATOM 806 CA LYS A 80 -6.182 8.174 7.489 1.00 0.89 C ATOM 807 C LYS A 80 -6.887 9.380 6.912 1.00 0.81 C ATOM 808 O LYS A 80 -8.101 9.546 7.029 1.00 0.87 O ATOM 809 CB LYS A 80 -5.681 8.485 8.901 1.00 1.12 C ATOM 810 CG LYS A 80 -4.996 7.312 9.577 1.00 1.66 C ATOM 811 CD LYS A 80 -4.593 7.627 11.012 1.00 2.17 C ATOM 812 CE LYS A 80 -3.391 8.565 11.100 1.00 2.87 C ATOM 813 NZ LYS A 80 -3.722 9.971 10.743 1.00 3.48 N ATOM 0 H LYS A 80 -4.150 7.964 6.996 1.00 0.82 H new ATOM 0 HA LYS A 80 -6.869 7.331 7.563 1.00 0.89 H new ATOM 0 HB2 LYS A 80 -4.985 9.323 8.854 1.00 1.12 H new ATOM 0 HB3 LYS A 80 -6.524 8.805 9.514 1.00 1.12 H new ATOM 0 HG2 LYS A 80 -5.664 6.451 9.570 1.00 1.66 H new ATOM 0 HG3 LYS A 80 -4.110 7.033 9.006 1.00 1.66 H new ATOM 0 HD2 LYS A 80 -5.439 8.079 11.531 1.00 2.17 H new ATOM 0 HD3 LYS A 80 -4.361 6.697 11.531 1.00 2.17 H new ATOM 0 HE2 LYS A 80 -2.990 8.538 12.113 1.00 2.87 H new ATOM 0 HE3 LYS A 80 -2.606 8.203 10.437 1.00 2.87 H new ATOM 0 HZ1 LYS A 80 -3.224 10.619 11.386 1.00 3.48 H new ATOM 0 HZ2 LYS A 80 -3.426 10.160 9.764 1.00 3.48 H new ATOM 0 HZ3 LYS A 80 -4.748 10.119 10.829 1.00 3.48 H new ATOM 827 N GLU A 81 -6.091 10.196 6.256 1.00 0.78 N ATOM 828 CA GLU A 81 -6.556 11.384 5.596 1.00 0.78 C ATOM 829 C GLU A 81 -7.106 11.009 4.237 1.00 0.62 C ATOM 830 O GLU A 81 -8.132 11.512 3.818 1.00 0.64 O ATOM 831 CB GLU A 81 -5.398 12.375 5.423 1.00 0.96 C ATOM 832 CG GLU A 81 -4.711 12.788 6.723 1.00 1.53 C ATOM 833 CD GLU A 81 -3.964 11.654 7.423 1.00 2.31 C ATOM 834 OE1 GLU A 81 -3.568 10.672 6.752 1.00 3.07 O ATOM 835 OE2 GLU A 81 -3.764 11.744 8.653 1.00 2.63 O ATOM 0 H GLU A 81 -5.086 10.045 6.168 1.00 0.78 H new ATOM 0 HA GLU A 81 -7.336 11.852 6.197 1.00 0.78 H new ATOM 0 HB2 GLU A 81 -4.655 11.932 4.760 1.00 0.96 H new ATOM 0 HB3 GLU A 81 -5.775 13.270 4.927 1.00 0.96 H new ATOM 0 HG2 GLU A 81 -4.009 13.594 6.510 1.00 1.53 H new ATOM 0 HG3 GLU A 81 -5.460 13.190 7.405 1.00 1.53 H new ATOM 842 N GLY A 82 -6.421 10.073 3.590 1.00 0.55 N ATOM 843 CA GLY A 82 -6.726 9.675 2.243 1.00 0.47 C ATOM 844 C GLY A 82 -8.161 9.252 2.082 1.00 0.46 C ATOM 845 O GLY A 82 -8.805 9.531 1.068 1.00 0.49 O ATOM 0 H GLY A 82 -5.633 9.571 4.000 1.00 0.55 H new ATOM 0 HA2 GLY A 82 -6.516 10.503 1.566 1.00 0.47 H new ATOM 0 HA3 GLY A 82 -6.073 8.852 1.953 1.00 0.47 H new ATOM 849 N VAL A 83 -8.650 8.575 3.100 1.00 0.51 N ATOM 850 CA VAL A 83 -10.016 8.090 3.121 1.00 0.61 C ATOM 851 C VAL A 83 -11.000 9.249 3.238 1.00 0.70 C ATOM 852 O VAL A 83 -11.917 9.385 2.427 1.00 0.79 O ATOM 853 CB VAL A 83 -10.199 7.262 4.136 1.00 0.70 C ATOM 854 CG1 VAL A 83 -11.633 6.742 4.169 1.00 0.85 C ATOM 855 CG2 VAL A 83 -9.225 6.098 4.082 1.00 0.69 C ATOM 0 H VAL A 83 -8.113 8.345 3.936 1.00 0.51 H new ATOM 0 HA VAL A 83 -10.195 7.561 2.185 1.00 0.61 H new ATOM 0 HB VAL A 83 -10.012 7.825 5.050 1.00 0.70 H new ATOM 0 HG11 VAL A 83 -11.755 6.064 5.013 1.00 0.85 H new ATOM 0 HG12 VAL A 83 -12.322 7.580 4.275 1.00 0.85 H new ATOM 0 HG13 VAL A 83 -11.849 6.210 3.242 1.00 0.85 H new ATOM 0 HG21 VAL A 83 -9.402 5.436 4.930 1.00 0.69 H new ATOM 0 HG22 VAL A 83 -9.370 5.545 3.154 1.00 0.69 H new ATOM 0 HG23 VAL A 83 -8.204 6.476 4.124 1.00 0.69 H new ATOM 865 N ALA A 84 -10.770 10.116 4.217 1.00 0.76 N ATOM 866 CA ALA A 84 -11.754 11.127 4.569 1.00 0.94 C ATOM 867 C ALA A 84 -11.594 12.392 3.752 1.00 0.88 C ATOM 868 O ALA A 84 -12.546 13.158 3.596 1.00 1.07 O ATOM 869 CB ALA A 84 -11.699 11.430 6.057 1.00 1.12 C ATOM 0 H ALA A 84 -9.917 10.138 4.776 1.00 0.76 H new ATOM 0 HA ALA A 84 -12.737 10.719 4.332 1.00 0.94 H new ATOM 0 HB1 ALA A 84 -12.442 12.189 6.302 1.00 1.12 H new ATOM 0 HB2 ALA A 84 -11.909 10.521 6.621 1.00 1.12 H new ATOM 0 HB3 ALA A 84 -10.706 11.798 6.317 1.00 1.12 H new ATOM 875 N SER A 85 -10.404 12.616 3.235 1.00 0.76 N ATOM 876 CA SER A 85 -10.196 13.707 2.306 1.00 0.84 C ATOM 877 C SER A 85 -10.818 13.311 0.976 1.00 0.94 C ATOM 878 O SER A 85 -11.354 14.140 0.242 1.00 1.22 O ATOM 879 CB SER A 85 -8.700 14.019 2.143 1.00 1.19 C ATOM 880 OG SER A 85 -8.013 12.959 1.492 1.00 1.88 O ATOM 0 H SER A 85 -9.572 12.062 3.440 1.00 0.76 H new ATOM 0 HA SER A 85 -10.667 14.614 2.685 1.00 0.84 H new ATOM 0 HB2 SER A 85 -8.580 14.938 1.569 1.00 1.19 H new ATOM 0 HB3 SER A 85 -8.255 14.194 3.123 1.00 1.19 H new ATOM 0 HG SER A 85 -7.887 12.217 2.120 1.00 1.88 H new ATOM 886 N GLY A 86 -10.759 12.013 0.690 1.00 0.96 N ATOM 887 CA GLY A 86 -11.372 11.487 -0.506 1.00 1.46 C ATOM 888 C GLY A 86 -10.480 11.679 -1.702 1.00 1.21 C ATOM 889 O GLY A 86 -10.930 11.624 -2.846 1.00 1.66 O ATOM 0 H GLY A 86 -10.294 11.317 1.272 1.00 0.96 H new ATOM 0 HA2 GLY A 86 -11.584 10.426 -0.373 1.00 1.46 H new ATOM 0 HA3 GLY A 86 -12.327 11.984 -0.677 1.00 1.46 H new ATOM 893 N ASN A 87 -9.204 11.899 -1.433 1.00 0.66 N ATOM 894 CA ASN A 87 -8.246 12.169 -2.497 1.00 0.67 C ATOM 895 C ASN A 87 -6.833 11.770 -2.108 1.00 0.52 C ATOM 896 O ASN A 87 -5.891 12.547 -2.226 1.00 0.72 O ATOM 897 CB ASN A 87 -8.297 13.645 -2.933 1.00 0.95 C ATOM 898 CG ASN A 87 -8.033 14.631 -1.805 1.00 1.40 C ATOM 899 OD1 ASN A 87 -6.891 14.998 -1.532 1.00 2.08 O ATOM 900 ND2 ASN A 87 -9.092 15.087 -1.156 1.00 1.72 N ATOM 0 H ASN A 87 -8.807 11.897 -0.493 1.00 0.66 H new ATOM 0 HA ASN A 87 -8.536 11.552 -3.347 1.00 0.67 H new ATOM 0 HB2 ASN A 87 -7.563 13.806 -3.722 1.00 0.95 H new ATOM 0 HB3 ASN A 87 -9.277 13.853 -3.362 1.00 0.95 H new ATOM 0 HD21 ASN A 87 -8.976 15.765 -0.403 1.00 1.72 H new ATOM 0 HD22 ASN A 87 -10.025 14.761 -1.409 1.00 1.72 H new ATOM 907 N LEU A 88 -6.693 10.539 -1.665 1.00 0.40 N ATOM 908 CA LEU A 88 -5.387 9.974 -1.374 1.00 0.32 C ATOM 909 C LEU A 88 -4.567 9.798 -2.644 1.00 0.30 C ATOM 910 O LEU A 88 -4.595 8.741 -3.262 1.00 0.34 O ATOM 911 CB LEU A 88 -5.533 8.623 -0.702 1.00 0.37 C ATOM 912 CG LEU A 88 -4.503 8.350 0.370 1.00 0.42 C ATOM 913 CD1 LEU A 88 -4.765 7.011 1.031 1.00 0.56 C ATOM 914 CD2 LEU A 88 -3.087 8.405 -0.182 1.00 0.48 C ATOM 0 H LEU A 88 -7.473 9.903 -1.496 1.00 0.40 H new ATOM 0 HA LEU A 88 -4.874 10.669 -0.709 1.00 0.32 H new ATOM 0 HB2 LEU A 88 -6.527 8.555 -0.261 1.00 0.37 H new ATOM 0 HB3 LEU A 88 -5.467 7.843 -1.461 1.00 0.37 H new ATOM 0 HG LEU A 88 -4.594 9.136 1.120 1.00 0.42 H new ATOM 0 HD11 LEU A 88 -4.014 6.832 1.800 1.00 0.56 H new ATOM 0 HD12 LEU A 88 -5.755 7.017 1.486 1.00 0.56 H new ATOM 0 HD13 LEU A 88 -4.715 6.220 0.283 1.00 0.56 H new ATOM 0 HD21 LEU A 88 -2.376 8.204 0.619 1.00 0.48 H new ATOM 0 HD22 LEU A 88 -2.973 7.656 -0.965 1.00 0.48 H new ATOM 0 HD23 LEU A 88 -2.896 9.395 -0.596 1.00 0.48 H new ATOM 926 N ASN A 89 -3.865 10.831 -3.048 1.00 0.32 N ATOM 927 CA ASN A 89 -2.955 10.710 -4.171 1.00 0.34 C ATOM 928 C ASN A 89 -1.719 11.575 -3.930 1.00 0.40 C ATOM 929 O ASN A 89 -1.759 12.797 -4.058 1.00 0.50 O ATOM 930 CB ASN A 89 -3.674 11.046 -5.495 1.00 0.41 C ATOM 931 CG ASN A 89 -3.990 12.522 -5.689 1.00 1.12 C ATOM 932 OD1 ASN A 89 -3.235 13.252 -6.333 1.00 2.01 O ATOM 933 ND2 ASN A 89 -5.101 12.974 -5.131 1.00 1.62 N ATOM 0 H ASN A 89 -3.903 11.757 -2.623 1.00 0.32 H new ATOM 0 HA ASN A 89 -2.617 9.678 -4.259 1.00 0.34 H new ATOM 0 HB2 ASN A 89 -3.054 10.709 -6.325 1.00 0.41 H new ATOM 0 HB3 ASN A 89 -4.604 10.480 -5.542 1.00 0.41 H new ATOM 0 HD21 ASN A 89 -5.357 13.957 -5.227 1.00 1.62 H new ATOM 0 HD22 ASN A 89 -5.702 12.340 -4.605 1.00 1.62 H new ATOM 940 N THR A 90 -0.626 10.949 -3.505 1.00 0.39 N ATOM 941 CA THR A 90 0.598 11.673 -3.222 1.00 0.50 C ATOM 942 C THR A 90 1.806 10.788 -3.511 1.00 0.55 C ATOM 943 O THR A 90 1.718 9.561 -3.414 1.00 0.69 O ATOM 944 CB THR A 90 0.634 12.075 -1.947 1.00 0.68 C ATOM 945 OG1 THR A 90 -0.555 12.813 -1.625 1.00 1.67 O ATOM 946 CG2 THR A 90 1.846 12.941 -1.640 1.00 1.22 C ATOM 0 H THR A 90 -0.568 9.942 -3.351 1.00 0.39 H new ATOM 0 HA THR A 90 0.626 12.553 -3.864 1.00 0.50 H new ATOM 0 HB THR A 90 0.701 11.173 -1.339 1.00 0.68 H new ATOM 0 HG1 THR A 90 -0.518 13.101 -0.689 1.00 1.67 H new ATOM 0 HG21 THR A 90 1.824 13.239 -0.592 1.00 1.22 H new ATOM 0 HG22 THR A 90 2.757 12.376 -1.838 1.00 1.22 H new ATOM 0 HG23 THR A 90 1.827 13.830 -2.270 1.00 1.22 H new ATOM 954 N MET A 91 2.896 11.397 -3.957 1.00 0.72 N ATOM 955 CA MET A 91 4.170 10.705 -4.009 1.00 1.00 C ATOM 956 C MET A 91 4.983 11.095 -2.789 1.00 0.88 C ATOM 957 O MET A 91 5.363 12.255 -2.614 1.00 0.92 O ATOM 958 CB MET A 91 4.941 11.014 -5.297 1.00 1.53 C ATOM 959 CG MET A 91 5.057 12.496 -5.615 1.00 2.33 C ATOM 960 SD MET A 91 6.035 12.816 -7.093 1.00 3.24 S ATOM 961 CE MET A 91 7.618 12.145 -6.591 1.00 3.94 C ATOM 0 H MET A 91 2.921 12.362 -4.285 1.00 0.72 H new ATOM 0 HA MET A 91 3.985 9.631 -4.009 1.00 1.00 H new ATOM 0 HB2 MET A 91 5.943 10.592 -5.217 1.00 1.53 H new ATOM 0 HB3 MET A 91 4.449 10.513 -6.131 1.00 1.53 H new ATOM 0 HG2 MET A 91 4.059 12.914 -5.747 1.00 2.33 H new ATOM 0 HG3 MET A 91 5.509 13.011 -4.767 1.00 2.33 H new ATOM 0 HE1 MET A 91 8.413 12.617 -7.168 1.00 3.94 H new ATOM 0 HE2 MET A 91 7.776 12.339 -5.530 1.00 3.94 H new ATOM 0 HE3 MET A 91 7.630 11.070 -6.769 1.00 3.94 H new ATOM 971 N PHE A 92 5.231 10.123 -1.945 1.00 0.98 N ATOM 972 CA PHE A 92 5.894 10.353 -0.681 1.00 1.01 C ATOM 973 C PHE A 92 7.152 9.515 -0.613 1.00 0.90 C ATOM 974 O PHE A 92 7.112 8.322 -0.869 1.00 0.85 O ATOM 975 CB PHE A 92 4.941 9.984 0.463 1.00 1.24 C ATOM 976 CG PHE A 92 5.497 10.207 1.844 1.00 1.49 C ATOM 977 CD1 PHE A 92 5.385 11.442 2.458 1.00 1.94 C ATOM 978 CD2 PHE A 92 6.116 9.175 2.531 1.00 1.58 C ATOM 979 CE1 PHE A 92 5.884 11.644 3.732 1.00 2.47 C ATOM 980 CE2 PHE A 92 6.618 9.372 3.801 1.00 2.01 C ATOM 981 CZ PHE A 92 6.502 10.608 4.404 1.00 2.46 C ATOM 0 H PHE A 92 4.979 9.149 -2.114 1.00 0.98 H new ATOM 0 HA PHE A 92 6.168 11.404 -0.589 1.00 1.01 H new ATOM 0 HB2 PHE A 92 4.026 10.566 0.357 1.00 1.24 H new ATOM 0 HB3 PHE A 92 4.665 8.934 0.363 1.00 1.24 H new ATOM 0 HD1 PHE A 92 4.903 12.256 1.937 1.00 1.94 H new ATOM 0 HD2 PHE A 92 6.207 8.204 2.066 1.00 1.58 H new ATOM 0 HE1 PHE A 92 5.790 12.612 4.201 1.00 2.47 H new ATOM 0 HE2 PHE A 92 7.101 8.559 4.323 1.00 2.01 H new ATOM 0 HZ PHE A 92 6.893 10.764 5.398 1.00 2.46 H new ATOM 991 N GLU A 93 8.263 10.127 -0.275 1.00 0.98 N ATOM 992 CA GLU A 93 9.486 9.375 -0.106 1.00 0.97 C ATOM 993 C GLU A 93 9.586 8.939 1.344 1.00 1.21 C ATOM 994 O GLU A 93 9.638 9.776 2.256 1.00 1.50 O ATOM 995 CB GLU A 93 10.718 10.197 -0.497 1.00 1.18 C ATOM 996 CG GLU A 93 10.825 10.524 -1.982 1.00 1.33 C ATOM 997 CD GLU A 93 9.807 11.545 -2.448 1.00 1.57 C ATOM 998 OE1 GLU A 93 9.217 11.353 -3.533 1.00 1.97 O ATOM 999 OE2 GLU A 93 9.572 12.528 -1.720 1.00 1.92 O ATOM 0 H GLU A 93 8.347 11.131 -0.113 1.00 0.98 H new ATOM 0 HA GLU A 93 9.459 8.507 -0.764 1.00 0.97 H new ATOM 0 HB2 GLU A 93 10.708 11.130 0.066 1.00 1.18 H new ATOM 0 HB3 GLU A 93 11.612 9.652 -0.194 1.00 1.18 H new ATOM 0 HG2 GLU A 93 11.827 10.898 -2.193 1.00 1.33 H new ATOM 0 HG3 GLU A 93 10.699 9.607 -2.558 1.00 1.33 H new ATOM 1006 N TYR A 94 9.616 7.633 1.551 1.00 1.23 N ATOM 1007 CA TYR A 94 9.541 7.073 2.886 1.00 1.60 C ATOM 1008 C TYR A 94 10.900 6.524 3.282 1.00 1.67 C ATOM 1009 O TYR A 94 11.297 5.432 2.868 1.00 1.62 O ATOM 1010 CB TYR A 94 8.481 5.968 2.925 1.00 1.88 C ATOM 1011 CG TYR A 94 7.921 5.670 4.303 1.00 2.23 C ATOM 1012 CD1 TYR A 94 6.931 4.711 4.496 1.00 2.63 C ATOM 1013 CD2 TYR A 94 8.404 6.342 5.420 1.00 2.62 C ATOM 1014 CE1 TYR A 94 6.442 4.434 5.760 1.00 3.18 C ATOM 1015 CE2 TYR A 94 7.918 6.072 6.683 1.00 3.33 C ATOM 1016 CZ TYR A 94 6.849 5.131 6.815 1.00 3.51 C ATOM 1017 OH TYR A 94 6.464 4.838 8.112 1.00 4.29 O ATOM 0 H TYR A 94 9.692 6.940 0.807 1.00 1.23 H new ATOM 0 HA TYR A 94 9.257 7.851 3.595 1.00 1.60 H new ATOM 0 HB2 TYR A 94 7.659 6.250 2.268 1.00 1.88 H new ATOM 0 HB3 TYR A 94 8.915 5.054 2.519 1.00 1.88 H new ATOM 0 HD1 TYR A 94 6.538 4.174 3.645 1.00 2.63 H new ATOM 0 HD2 TYR A 94 9.174 7.089 5.297 1.00 2.62 H new ATOM 0 HE1 TYR A 94 5.720 3.641 5.891 1.00 3.18 H new ATOM 0 HE2 TYR A 94 8.335 6.560 7.552 1.00 3.33 H new ATOM 0 HH TYR A 94 6.881 5.476 8.729 1.00 4.29 H new ATOM 1170 N LYS A 104 15.779 4.176 0.699 1.00 1.52 N ATOM 1171 CA LYS A 104 14.551 4.940 0.777 1.00 1.37 C ATOM 1172 C LYS A 104 13.598 4.509 -0.329 1.00 1.18 C ATOM 1173 O LYS A 104 14.009 4.364 -1.486 1.00 1.26 O ATOM 1174 CB LYS A 104 14.872 6.430 0.652 1.00 1.53 C ATOM 1175 CG LYS A 104 13.654 7.338 0.692 1.00 1.64 C ATOM 1176 CD LYS A 104 14.056 8.802 0.595 1.00 2.24 C ATOM 1177 CE LYS A 104 14.788 9.099 -0.703 1.00 2.60 C ATOM 1178 NZ LYS A 104 15.320 10.484 -0.732 1.00 3.12 N ATOM 0 HA LYS A 104 14.070 4.758 1.738 1.00 1.37 H new ATOM 0 HB2 LYS A 104 15.548 6.713 1.459 1.00 1.53 H new ATOM 0 HB3 LYS A 104 15.405 6.598 -0.284 1.00 1.53 H new ATOM 0 HG2 LYS A 104 12.983 7.087 -0.130 1.00 1.64 H new ATOM 0 HG3 LYS A 104 13.102 7.170 1.617 1.00 1.64 H new ATOM 0 HD2 LYS A 104 13.167 9.429 0.663 1.00 2.24 H new ATOM 0 HD3 LYS A 104 14.694 9.061 1.440 1.00 2.24 H new ATOM 0 HE2 LYS A 104 15.608 8.392 -0.828 1.00 2.60 H new ATOM 0 HE3 LYS A 104 14.110 8.952 -1.544 1.00 2.60 H new ATOM 0 HZ1 LYS A 104 15.812 10.648 -1.633 1.00 3.12 H new ATOM 0 HZ2 LYS A 104 14.535 11.160 -0.639 1.00 3.12 H new ATOM 0 HZ3 LYS A 104 15.986 10.617 0.056 1.00 3.12 H new ATOM 1192 N VAL A 105 12.339 4.285 0.030 1.00 1.04 N ATOM 1193 CA VAL A 105 11.336 3.924 -0.945 1.00 0.90 C ATOM 1194 C VAL A 105 10.460 5.116 -1.289 1.00 0.72 C ATOM 1195 O VAL A 105 10.445 6.124 -0.582 1.00 0.75 O ATOM 1196 CB VAL A 105 10.575 2.916 -0.547 1.00 1.00 C ATOM 1197 CG1 VAL A 105 11.401 1.642 -0.419 1.00 1.23 C ATOM 1198 CG2 VAL A 105 9.856 3.229 0.757 1.00 1.11 C ATOM 0 H VAL A 105 11.996 4.349 0.989 1.00 1.04 H new ATOM 0 HA VAL A 105 11.878 3.600 -1.833 1.00 0.90 H new ATOM 0 HB VAL A 105 9.810 2.761 -1.308 1.00 1.00 H new ATOM 0 HG11 VAL A 105 10.760 0.824 -0.091 1.00 1.23 H new ATOM 0 HG12 VAL A 105 11.840 1.394 -1.386 1.00 1.23 H new ATOM 0 HG13 VAL A 105 12.196 1.795 0.311 1.00 1.23 H new ATOM 0 HG21 VAL A 105 9.243 2.376 1.048 1.00 1.11 H new ATOM 0 HG22 VAL A 105 10.590 3.432 1.537 1.00 1.11 H new ATOM 0 HG23 VAL A 105 9.220 4.104 0.621 1.00 1.11 H new ATOM 1208 N LYS A 106 9.778 5.006 -2.406 1.00 0.64 N ATOM 1209 CA LYS A 106 8.856 6.029 -2.843 1.00 0.59 C ATOM 1210 C LYS A 106 7.450 5.462 -2.877 1.00 0.53 C ATOM 1211 O LYS A 106 7.206 4.417 -3.479 1.00 0.68 O ATOM 1212 CB LYS A 106 9.259 6.562 -4.222 1.00 0.79 C ATOM 1213 CG LYS A 106 8.276 7.571 -4.800 1.00 1.39 C ATOM 1214 CD LYS A 106 8.788 8.183 -6.098 1.00 1.61 C ATOM 1215 CE LYS A 106 9.992 9.080 -5.852 1.00 2.08 C ATOM 1216 NZ LYS A 106 10.458 9.744 -7.099 1.00 2.36 N ATOM 0 H LYS A 106 9.846 4.207 -3.036 1.00 0.64 H new ATOM 0 HA LYS A 106 8.886 6.862 -2.140 1.00 0.59 H new ATOM 0 HB2 LYS A 106 10.242 7.027 -4.149 1.00 0.79 H new ATOM 0 HB3 LYS A 106 9.353 5.724 -4.912 1.00 0.79 H new ATOM 0 HG2 LYS A 106 7.319 7.082 -4.982 1.00 1.39 H new ATOM 0 HG3 LYS A 106 8.097 8.362 -4.072 1.00 1.39 H new ATOM 0 HD2 LYS A 106 9.060 7.389 -6.794 1.00 1.61 H new ATOM 0 HD3 LYS A 106 7.992 8.761 -6.568 1.00 1.61 H new ATOM 0 HE2 LYS A 106 9.734 9.838 -5.113 1.00 2.08 H new ATOM 0 HE3 LYS A 106 10.805 8.488 -5.431 1.00 2.08 H new ATOM 0 HZ1 LYS A 106 11.279 10.345 -6.886 1.00 2.36 H new ATOM 0 HZ2 LYS A 106 10.729 9.022 -7.796 1.00 2.36 H new ATOM 0 HZ3 LYS A 106 9.692 10.330 -7.488 1.00 2.36 H new ATOM 1230 N VAL A 107 6.538 6.143 -2.208 1.00 0.47 N ATOM 1231 CA VAL A 107 5.161 5.700 -2.139 1.00 0.49 C ATOM 1232 C VAL A 107 4.325 6.521 -3.078 1.00 0.45 C ATOM 1233 O VAL A 107 3.998 7.674 -2.778 1.00 0.74 O ATOM 1234 CB VAL A 107 4.628 5.844 -0.931 1.00 0.60 C ATOM 1235 CG1 VAL A 107 3.432 4.908 -0.774 1.00 0.99 C ATOM 1236 CG2 VAL A 107 5.644 5.625 0.186 1.00 1.11 C ATOM 0 H VAL A 107 6.729 7.009 -1.703 1.00 0.47 H new ATOM 0 HA VAL A 107 5.169 4.642 -2.399 1.00 0.49 H new ATOM 0 HB VAL A 107 4.289 6.876 -0.842 1.00 0.60 H new ATOM 0 HG11 VAL A 107 3.001 5.032 0.219 1.00 0.99 H new ATOM 0 HG12 VAL A 107 2.682 5.147 -1.528 1.00 0.99 H new ATOM 0 HG13 VAL A 107 3.759 3.876 -0.901 1.00 0.99 H new ATOM 0 HG21 VAL A 107 5.156 5.755 1.152 1.00 1.11 H new ATOM 0 HG22 VAL A 107 6.049 4.615 0.117 1.00 1.11 H new ATOM 0 HG23 VAL A 107 6.454 6.348 0.088 1.00 1.11 H new ATOM 1246 N HIS A 108 3.967 5.959 -4.205 1.00 0.30 N ATOM 1247 CA HIS A 108 2.964 6.591 -5.010 1.00 0.31 C ATOM 1248 C HIS A 108 1.637 6.029 -4.548 1.00 0.28 C ATOM 1249 O HIS A 108 1.262 4.916 -4.902 1.00 0.31 O ATOM 1250 CB HIS A 108 3.203 6.323 -6.501 1.00 0.43 C ATOM 1251 CG HIS A 108 2.351 7.144 -7.429 1.00 0.56 C ATOM 1252 ND1 HIS A 108 2.687 7.365 -8.745 1.00 0.94 N ATOM 1253 CD2 HIS A 108 1.170 7.784 -7.236 1.00 0.71 C ATOM 1254 CE1 HIS A 108 1.758 8.101 -9.323 1.00 1.01 C ATOM 1255 NE2 HIS A 108 0.825 8.369 -8.429 1.00 0.80 N ATOM 0 H HIS A 108 4.346 5.087 -4.575 1.00 0.30 H new ATOM 0 HA HIS A 108 2.987 7.675 -4.895 1.00 0.31 H new ATOM 0 HB2 HIS A 108 4.252 6.514 -6.727 1.00 0.43 H new ATOM 0 HB3 HIS A 108 3.021 5.267 -6.701 1.00 0.43 H new ATOM 0 HD2 HIS A 108 0.607 7.825 -6.316 1.00 0.71 H new ATOM 0 HE1 HIS A 108 1.760 8.429 -10.352 1.00 1.01 H new ATOM 0 HE2 HIS A 108 -0.016 8.921 -8.597 1.00 0.80 H new ATOM 1264 N MET A 109 0.943 6.800 -3.747 1.00 0.31 N ATOM 1265 CA MET A 109 -0.329 6.374 -3.208 1.00 0.33 C ATOM 1266 C MET A 109 -1.404 7.065 -4.000 1.00 0.37 C ATOM 1267 O MET A 109 -1.429 8.289 -4.058 1.00 0.55 O ATOM 1268 CB MET A 109 -0.423 6.722 -1.720 1.00 0.43 C ATOM 1269 CG MET A 109 -0.836 5.548 -0.842 1.00 0.77 C ATOM 1270 SD MET A 109 -0.813 5.941 0.921 1.00 1.28 S ATOM 1271 CE MET A 109 -1.224 4.341 1.619 1.00 2.22 C ATOM 0 H MET A 109 1.238 7.731 -3.452 1.00 0.31 H new ATOM 0 HA MET A 109 -0.443 5.293 -3.288 1.00 0.33 H new ATOM 0 HB2 MET A 109 0.544 7.095 -1.381 1.00 0.43 H new ATOM 0 HB3 MET A 109 -1.141 7.532 -1.590 1.00 0.43 H new ATOM 0 HG2 MET A 109 -1.839 5.226 -1.124 1.00 0.77 H new ATOM 0 HG3 MET A 109 -0.167 4.708 -1.030 1.00 0.77 H new ATOM 0 HE1 MET A 109 -1.250 4.414 2.706 1.00 2.22 H new ATOM 0 HE2 MET A 109 -2.201 4.024 1.253 1.00 2.22 H new ATOM 0 HE3 MET A 109 -0.471 3.611 1.323 1.00 2.22 H new ATOM 1281 N LYS A 110 -2.266 6.304 -4.638 1.00 0.27 N ATOM 1282 CA LYS A 110 -3.114 6.874 -5.656 1.00 0.30 C ATOM 1283 C LYS A 110 -4.537 6.386 -5.516 1.00 0.24 C ATOM 1284 O LYS A 110 -4.799 5.198 -5.609 1.00 0.24 O ATOM 1285 CB LYS A 110 -2.559 6.513 -7.037 1.00 0.43 C ATOM 1286 CG LYS A 110 -3.407 7.002 -8.195 1.00 0.64 C ATOM 1287 CD LYS A 110 -2.782 6.647 -9.533 1.00 0.78 C ATOM 1288 CE LYS A 110 -3.587 7.215 -10.689 1.00 1.38 C ATOM 1289 NZ LYS A 110 -3.656 8.700 -10.632 1.00 1.73 N ATOM 0 H LYS A 110 -2.396 5.306 -4.473 1.00 0.27 H new ATOM 0 HA LYS A 110 -3.124 7.958 -5.539 1.00 0.30 H new ATOM 0 HB2 LYS A 110 -1.557 6.930 -7.134 1.00 0.43 H new ATOM 0 HB3 LYS A 110 -2.461 5.430 -7.105 1.00 0.43 H new ATOM 0 HG2 LYS A 110 -4.402 6.562 -8.129 1.00 0.64 H new ATOM 0 HG3 LYS A 110 -3.531 8.083 -8.126 1.00 0.64 H new ATOM 0 HD2 LYS A 110 -1.763 7.032 -9.574 1.00 0.78 H new ATOM 0 HD3 LYS A 110 -2.718 5.563 -9.630 1.00 0.78 H new ATOM 0 HE2 LYS A 110 -3.136 6.907 -11.633 1.00 1.38 H new ATOM 0 HE3 LYS A 110 -4.596 6.802 -10.668 1.00 1.38 H new ATOM 0 HZ1 LYS A 110 -3.951 9.070 -11.558 1.00 1.73 H new ATOM 0 HZ2 LYS A 110 -4.346 8.988 -9.909 1.00 1.73 H new ATOM 0 HZ3 LYS A 110 -2.720 9.082 -10.389 1.00 1.73 H new ATOM 1303 N LYS A 111 -5.454 7.311 -5.300 1.00 0.23 N ATOM 1304 CA LYS A 111 -6.850 6.997 -5.288 1.00 0.22 C ATOM 1305 C LYS A 111 -7.250 6.327 -6.591 1.00 0.22 C ATOM 1306 O LYS A 111 -7.138 6.914 -7.672 1.00 0.29 O ATOM 1307 CB LYS A 111 -7.602 8.294 -5.091 1.00 0.28 C ATOM 1308 CG LYS A 111 -9.110 8.177 -5.223 1.00 0.35 C ATOM 1309 CD LYS A 111 -9.757 9.549 -5.214 1.00 0.53 C ATOM 1310 CE LYS A 111 -11.272 9.458 -5.314 1.00 0.91 C ATOM 1311 NZ LYS A 111 -11.905 10.803 -5.325 1.00 1.78 N ATOM 0 H LYS A 111 -5.242 8.294 -5.130 1.00 0.23 H new ATOM 0 HA LYS A 111 -7.085 6.301 -4.483 1.00 0.22 H new ATOM 0 HB2 LYS A 111 -7.367 8.689 -4.103 1.00 0.28 H new ATOM 0 HB3 LYS A 111 -7.242 9.021 -5.819 1.00 0.28 H new ATOM 0 HG2 LYS A 111 -9.360 7.658 -6.148 1.00 0.35 H new ATOM 0 HG3 LYS A 111 -9.506 7.577 -4.404 1.00 0.35 H new ATOM 0 HD2 LYS A 111 -9.484 10.074 -4.299 1.00 0.53 H new ATOM 0 HD3 LYS A 111 -9.372 10.138 -6.046 1.00 0.53 H new ATOM 0 HE2 LYS A 111 -11.545 8.920 -6.222 1.00 0.91 H new ATOM 0 HE3 LYS A 111 -11.658 8.881 -4.474 1.00 0.91 H new ATOM 0 HZ1 LYS A 111 -12.940 10.700 -5.326 1.00 1.78 H new ATOM 0 HZ2 LYS A 111 -11.610 11.332 -4.480 1.00 1.78 H new ATOM 0 HZ3 LYS A 111 -11.608 11.319 -6.178 1.00 1.78 H new ATOM 1325 N ALA A 112 -7.682 5.078 -6.461 1.00 0.22 N ATOM 1326 CA ALA A 112 -7.979 4.229 -7.600 1.00 0.26 C ATOM 1327 C ALA A 112 -9.071 4.833 -8.467 1.00 0.38 C ATOM 1328 O ALA A 112 -10.000 5.468 -7.965 1.00 0.45 O ATOM 1329 CB ALA A 112 -8.388 2.840 -7.134 1.00 0.33 C ATOM 0 H ALA A 112 -7.835 4.628 -5.559 1.00 0.22 H new ATOM 0 HA ALA A 112 -7.074 4.149 -8.202 1.00 0.26 H new ATOM 0 HB1 ALA A 112 -8.607 2.216 -8.000 1.00 0.33 H new ATOM 0 HB2 ALA A 112 -7.575 2.394 -6.562 1.00 0.33 H new ATOM 0 HB3 ALA A 112 -9.276 2.914 -6.506 1.00 0.33 H new ATOM 1335 N LEU A 113 -8.964 4.613 -9.765 1.00 0.47 N ATOM 1336 CA LEU A 113 -9.924 5.156 -10.709 1.00 0.64 C ATOM 1337 C LEU A 113 -11.209 4.337 -10.680 1.00 0.76 C ATOM 1338 O LEU A 113 -12.208 4.704 -11.299 1.00 0.96 O ATOM 1339 CB LEU A 113 -9.346 5.189 -12.133 1.00 0.76 C ATOM 1340 CG LEU A 113 -8.153 6.132 -12.359 1.00 1.55 C ATOM 1341 CD1 LEU A 113 -8.432 7.507 -11.773 1.00 2.27 C ATOM 1342 CD2 LEU A 113 -6.874 5.550 -11.781 1.00 2.39 C ATOM 0 H LEU A 113 -8.220 4.060 -10.190 1.00 0.47 H new ATOM 0 HA LEU A 113 -10.148 6.181 -10.413 1.00 0.64 H new ATOM 0 HB2 LEU A 113 -9.040 4.178 -12.402 1.00 0.76 H new ATOM 0 HB3 LEU A 113 -10.143 5.474 -12.820 1.00 0.76 H new ATOM 0 HG LEU A 113 -8.014 6.241 -13.435 1.00 1.55 H new ATOM 0 HD11 LEU A 113 -7.574 8.157 -11.945 1.00 2.27 H new ATOM 0 HD12 LEU A 113 -9.313 7.935 -12.252 1.00 2.27 H new ATOM 0 HD13 LEU A 113 -8.610 7.417 -10.701 1.00 2.27 H new ATOM 0 HD21 LEU A 113 -6.049 6.240 -11.957 1.00 2.39 H new ATOM 0 HD22 LEU A 113 -6.996 5.396 -10.709 1.00 2.39 H new ATOM 0 HD23 LEU A 113 -6.658 4.596 -12.262 1.00 2.39 H new ATOM 1354 N SER A 114 -11.173 3.221 -9.963 1.00 0.73 N ATOM 1355 CA SER A 114 -12.351 2.389 -9.787 1.00 0.92 C ATOM 1356 C SER A 114 -13.247 2.976 -8.701 1.00 0.93 C ATOM 1357 O SER A 114 -14.464 3.081 -8.873 1.00 1.27 O ATOM 1358 CB SER A 114 -11.940 0.960 -9.424 1.00 1.04 C ATOM 1359 OG SER A 114 -13.055 0.084 -9.430 1.00 1.66 O ATOM 0 H SER A 114 -10.337 2.872 -9.494 1.00 0.73 H new ATOM 0 HA SER A 114 -12.908 2.362 -10.724 1.00 0.92 H new ATOM 0 HB2 SER A 114 -11.192 0.604 -10.132 1.00 1.04 H new ATOM 0 HB3 SER A 114 -11.475 0.953 -8.438 1.00 1.04 H new ATOM 0 HG SER A 114 -12.761 -0.821 -9.196 1.00 1.66 H new ATOM 1365 N GLY A 115 -12.637 3.370 -7.586 1.00 0.71 N ATOM 1366 CA GLY A 115 -13.384 3.979 -6.505 1.00 0.79 C ATOM 1367 C GLY A 115 -13.272 3.203 -5.206 1.00 0.78 C ATOM 1368 O GLY A 115 -13.103 1.982 -5.224 1.00 1.52 O ATOM 0 H GLY A 115 -11.636 3.277 -7.414 1.00 0.71 H new ATOM 0 HA2 GLY A 115 -13.024 4.996 -6.348 1.00 0.79 H new ATOM 0 HA3 GLY A 115 -14.433 4.052 -6.790 1.00 0.79 H new ATOM 1372 N ASP A 116 -13.353 3.925 -4.085 1.00 0.72 N ATOM 1373 CA ASP A 116 -13.311 3.329 -2.739 1.00 0.85 C ATOM 1374 C ASP A 116 -12.102 2.419 -2.565 1.00 0.80 C ATOM 1375 O ASP A 116 -12.158 1.390 -1.885 1.00 1.40 O ATOM 1376 CB ASP A 116 -14.606 2.565 -2.439 1.00 1.25 C ATOM 1377 CG ASP A 116 -15.816 3.475 -2.391 1.00 2.10 C ATOM 1378 OD1 ASP A 116 -16.410 3.745 -3.455 1.00 2.63 O ATOM 1379 OD2 ASP A 116 -16.188 3.916 -1.287 1.00 2.79 O ATOM 0 H ASP A 116 -13.450 4.940 -4.081 1.00 0.72 H new ATOM 0 HA ASP A 116 -13.217 4.147 -2.024 1.00 0.85 H new ATOM 0 HB2 ASP A 116 -14.759 1.802 -3.202 1.00 1.25 H new ATOM 0 HB3 ASP A 116 -14.506 2.047 -1.485 1.00 1.25 H new ATOM 1384 N SER A 117 -11.002 2.843 -3.150 1.00 0.42 N ATOM 1385 CA SER A 117 -9.755 2.106 -3.113 1.00 0.29 C ATOM 1386 C SER A 117 -8.594 3.042 -3.425 1.00 0.22 C ATOM 1387 O SER A 117 -8.778 4.074 -4.077 1.00 0.25 O ATOM 1388 CB SER A 117 -9.795 0.946 -4.100 1.00 0.34 C ATOM 1389 OG SER A 117 -10.442 1.320 -5.306 1.00 0.44 O ATOM 0 H SER A 117 -10.947 3.718 -3.670 1.00 0.42 H new ATOM 0 HA SER A 117 -9.613 1.694 -2.114 1.00 0.29 H new ATOM 0 HB2 SER A 117 -8.780 0.614 -4.317 1.00 0.34 H new ATOM 0 HB3 SER A 117 -10.317 0.101 -3.651 1.00 0.34 H new ATOM 0 HG SER A 117 -11.406 1.402 -5.148 1.00 0.44 H new ATOM 1395 N TYR A 118 -7.417 2.701 -2.934 1.00 0.19 N ATOM 1396 CA TYR A 118 -6.232 3.537 -3.098 1.00 0.19 C ATOM 1397 C TYR A 118 -4.998 2.665 -3.349 1.00 0.20 C ATOM 1398 O TYR A 118 -4.819 1.632 -2.708 1.00 0.25 O ATOM 1399 CB TYR A 118 -6.033 4.416 -1.851 1.00 0.22 C ATOM 1400 CG TYR A 118 -7.248 5.228 -1.486 1.00 0.23 C ATOM 1401 CD1 TYR A 118 -8.132 4.784 -0.521 1.00 0.30 C ATOM 1402 CD2 TYR A 118 -7.497 6.444 -2.097 1.00 0.25 C ATOM 1403 CE1 TYR A 118 -9.240 5.529 -0.169 1.00 0.35 C ATOM 1404 CE2 TYR A 118 -8.605 7.200 -1.757 1.00 0.30 C ATOM 1405 CZ TYR A 118 -9.502 6.714 -0.836 1.00 0.34 C ATOM 1406 OH TYR A 118 -10.574 7.484 -0.437 1.00 0.42 O ATOM 0 H TYR A 118 -7.251 1.841 -2.411 1.00 0.19 H new ATOM 0 HA TYR A 118 -6.372 4.187 -3.962 1.00 0.19 H new ATOM 0 HB2 TYR A 118 -5.764 3.780 -1.007 1.00 0.22 H new ATOM 0 HB3 TYR A 118 -5.194 5.090 -2.022 1.00 0.22 H new ATOM 0 HD1 TYR A 118 -7.953 3.837 -0.033 1.00 0.30 H new ATOM 0 HD2 TYR A 118 -6.816 6.809 -2.851 1.00 0.25 H new ATOM 0 HE1 TYR A 118 -9.896 5.191 0.619 1.00 0.35 H new ATOM 0 HE2 TYR A 118 -8.764 8.166 -2.213 1.00 0.30 H new ATOM 0 HH TYR A 118 -10.252 8.244 0.091 1.00 0.42 H new ATOM 1416 N TRP A 119 -4.156 3.073 -4.288 1.00 0.20 N ATOM 1417 CA TRP A 119 -3.012 2.287 -4.684 1.00 0.22 C ATOM 1418 C TRP A 119 -1.803 2.594 -3.832 1.00 0.25 C ATOM 1419 O TRP A 119 -1.739 3.618 -3.153 1.00 0.27 O ATOM 1420 CB TRP A 119 -2.632 2.590 -6.126 1.00 0.25 C ATOM 1421 CG TRP A 119 -3.610 2.135 -7.148 1.00 0.26 C ATOM 1422 CD1 TRP A 119 -4.858 2.626 -7.379 1.00 0.27 C ATOM 1423 CD2 TRP A 119 -3.390 1.110 -8.108 1.00 0.30 C ATOM 1424 NE1 TRP A 119 -5.438 1.942 -8.423 1.00 0.32 N ATOM 1425 CE2 TRP A 119 -4.553 1.004 -8.883 1.00 0.33 C ATOM 1426 CE3 TRP A 119 -2.320 0.259 -8.373 1.00 0.34 C ATOM 1427 CZ2 TRP A 119 -4.669 0.082 -9.920 1.00 0.40 C ATOM 1428 CZ3 TRP A 119 -2.430 -0.648 -9.391 1.00 0.40 C ATOM 1429 CH2 TRP A 119 -3.600 -0.739 -10.158 1.00 0.42 C ATOM 0 H TRP A 119 -4.252 3.955 -4.791 1.00 0.20 H new ATOM 0 HA TRP A 119 -3.296 1.242 -4.563 1.00 0.22 H new ATOM 0 HB2 TRP A 119 -2.496 3.666 -6.230 1.00 0.25 H new ATOM 0 HB3 TRP A 119 -1.669 2.125 -6.336 1.00 0.25 H new ATOM 0 HD1 TRP A 119 -5.322 3.430 -6.827 1.00 0.27 H new ATOM 0 HE1 TRP A 119 -6.374 2.107 -8.793 1.00 0.32 H new ATOM 0 HE3 TRP A 119 -1.417 0.314 -7.784 1.00 0.34 H new ATOM 0 HZ2 TRP A 119 -5.569 0.017 -10.514 1.00 0.40 H new ATOM 0 HZ3 TRP A 119 -1.601 -1.305 -9.608 1.00 0.40 H new ATOM 0 HH2 TRP A 119 -3.659 -1.470 -10.951 1.00 0.42 H new ATOM 1440 N VAL A 120 -0.842 1.695 -3.920 1.00 0.28 N ATOM 1441 CA VAL A 120 0.464 1.855 -3.313 1.00 0.32 C ATOM 1442 C VAL A 120 1.522 1.415 -4.323 1.00 0.34 C ATOM 1443 O VAL A 120 1.824 0.228 -4.446 1.00 0.43 O ATOM 1444 CB VAL A 120 0.587 1.113 -2.214 1.00 0.38 C ATOM 1445 CG1 VAL A 120 1.958 1.317 -1.572 1.00 0.56 C ATOM 1446 CG2 VAL A 120 -0.507 1.408 -1.199 1.00 0.62 C ATOM 0 H VAL A 120 -0.950 0.816 -4.426 1.00 0.28 H new ATOM 0 HA VAL A 120 0.591 2.901 -3.034 1.00 0.32 H new ATOM 0 HB VAL A 120 0.486 0.072 -2.522 1.00 0.38 H new ATOM 0 HG11 VAL A 120 2.036 0.701 -0.676 1.00 0.56 H new ATOM 0 HG12 VAL A 120 2.737 1.030 -2.278 1.00 0.56 H new ATOM 0 HG13 VAL A 120 2.081 2.366 -1.303 1.00 0.56 H new ATOM 0 HG21 VAL A 120 -0.366 0.780 -0.319 1.00 0.62 H new ATOM 0 HG22 VAL A 120 -0.459 2.457 -0.907 1.00 0.62 H new ATOM 0 HG23 VAL A 120 -1.481 1.199 -1.642 1.00 0.62 H new ATOM 1456 N PHE A 121 2.082 2.368 -5.048 1.00 0.34 N ATOM 1457 CA PHE A 121 3.166 2.067 -5.967 1.00 0.42 C ATOM 1458 C PHE A 121 4.481 2.318 -5.240 1.00 0.40 C ATOM 1459 O PHE A 121 4.878 3.471 -5.057 1.00 0.49 O ATOM 1460 CB PHE A 121 3.118 2.955 -7.218 1.00 0.61 C ATOM 1461 CG PHE A 121 1.813 2.949 -7.973 1.00 0.49 C ATOM 1462 CD1 PHE A 121 0.835 3.892 -7.702 1.00 0.52 C ATOM 1463 CD2 PHE A 121 1.554 1.978 -8.929 1.00 0.98 C ATOM 1464 CE1 PHE A 121 -0.373 3.867 -8.372 1.00 0.96 C ATOM 1465 CE2 PHE A 121 0.350 1.950 -9.605 1.00 1.49 C ATOM 1466 CZ PHE A 121 -0.566 2.979 -9.409 1.00 1.45 C ATOM 0 H PHE A 121 1.807 3.350 -5.019 1.00 0.34 H new ATOM 0 HA PHE A 121 3.072 1.030 -6.289 1.00 0.42 H new ATOM 0 HB2 PHE A 121 3.341 3.980 -6.922 1.00 0.61 H new ATOM 0 HB3 PHE A 121 3.911 2.639 -7.896 1.00 0.61 H new ATOM 0 HD1 PHE A 121 1.019 4.654 -6.959 1.00 0.52 H new ATOM 0 HD2 PHE A 121 2.305 1.233 -9.148 1.00 0.98 H new ATOM 0 HE1 PHE A 121 -1.165 4.542 -8.084 1.00 0.96 H new ATOM 0 HE2 PHE A 121 0.122 1.138 -10.279 1.00 1.49 H new ATOM 0 HZ PHE A 121 -1.420 3.081 -10.063 1.00 1.45 H new ATOM 1476 N VAL A 122 5.139 1.262 -4.796 1.00 0.49 N ATOM 1477 CA VAL A 122 6.373 1.416 -4.042 1.00 0.61 C ATOM 1478 C VAL A 122 7.599 1.239 -4.946 1.00 0.73 C ATOM 1479 O VAL A 122 7.640 0.350 -5.800 1.00 0.95 O ATOM 1480 CB VAL A 122 6.421 0.596 -2.988 1.00 0.77 C ATOM 1481 CG1 VAL A 122 6.360 -0.873 -3.404 1.00 1.61 C ATOM 1482 CG2 VAL A 122 7.644 0.863 -2.122 1.00 1.52 C ATOM 0 H VAL A 122 4.844 0.296 -4.942 1.00 0.49 H new ATOM 0 HA VAL A 122 6.389 2.434 -3.653 1.00 0.61 H new ATOM 0 HB VAL A 122 5.535 0.806 -2.389 1.00 0.77 H new ATOM 0 HG11 VAL A 122 6.402 -1.505 -2.517 1.00 1.61 H new ATOM 0 HG12 VAL A 122 5.430 -1.061 -3.940 1.00 1.61 H new ATOM 0 HG13 VAL A 122 7.205 -1.103 -4.053 1.00 1.61 H new ATOM 0 HG21 VAL A 122 7.647 0.176 -1.275 1.00 1.52 H new ATOM 0 HG22 VAL A 122 8.548 0.715 -2.713 1.00 1.52 H new ATOM 0 HG23 VAL A 122 7.614 1.889 -1.757 1.00 1.52 H new ATOM 1492 N LYS A 123 8.564 2.143 -4.803 1.00 0.76 N ATOM 1493 CA LYS A 123 9.757 2.132 -5.627 1.00 0.97 C ATOM 1494 C LYS A 123 10.985 2.340 -4.755 1.00 1.04 C ATOM 1495 O LYS A 123 11.040 3.286 -3.978 1.00 1.02 O ATOM 1496 CB LYS A 123 9.685 3.240 -6.687 1.00 1.11 C ATOM 1497 CG LYS A 123 8.472 3.157 -7.608 1.00 1.66 C ATOM 1498 CD LYS A 123 8.501 1.917 -8.493 1.00 2.03 C ATOM 1499 CE LYS A 123 9.698 1.918 -9.432 1.00 2.74 C ATOM 1500 NZ LYS A 123 9.753 3.154 -10.258 1.00 3.45 N ATOM 0 H LYS A 123 8.537 2.897 -4.116 1.00 0.76 H new ATOM 0 HA LYS A 123 9.826 1.167 -6.130 1.00 0.97 H new ATOM 0 HB2 LYS A 123 9.678 4.207 -6.184 1.00 1.11 H new ATOM 0 HB3 LYS A 123 10.589 3.204 -7.294 1.00 1.11 H new ATOM 0 HG2 LYS A 123 7.562 3.151 -7.007 1.00 1.66 H new ATOM 0 HG3 LYS A 123 8.433 4.048 -8.235 1.00 1.66 H new ATOM 0 HD2 LYS A 123 8.531 1.025 -7.867 1.00 2.03 H new ATOM 0 HD3 LYS A 123 7.582 1.866 -9.077 1.00 2.03 H new ATOM 0 HE2 LYS A 123 10.616 1.829 -8.851 1.00 2.74 H new ATOM 0 HE3 LYS A 123 9.648 1.047 -10.085 1.00 2.74 H new ATOM 0 HZ1 LYS A 123 10.427 3.020 -11.039 1.00 3.45 H new ATOM 0 HZ2 LYS A 123 8.809 3.354 -10.646 1.00 3.45 H new ATOM 0 HZ3 LYS A 123 10.061 3.953 -9.668 1.00 3.45 H new