USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 381 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 48 GLN : amide:sc= -6.68! C(o=-11!,f=-14!) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -4.22! C(o=-20!,f=-11!) USER MOD Single : A 23 THR OG1 : rot 25:sc= 0.529 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 172:sc= -2.59! (180deg=-3.46!) USER MOD Single : A 38 GLN : amide:sc= -0.294 K(o=-0.29,f=-0.93) USER MOD Single : A 39 MET CE :methyl 166:sc= -1.33! (180deg=-1.81!) USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= -0.0628 (180deg=-0.343) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 148:sc= -9.12! (180deg=-13.1!) USER MOD Single : A 54 SER OG : rot 120:sc= 0.553 USER MOD Single : A 60 LYS NZ :NH3+ -125:sc= 0.857 (180deg=-1.36!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -2.84! C(o=-2.8!,f=-6.9!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot -46:sc= -2.09! USER MOD Single : A 77 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.058) USER MOD Single : A 78 HIS : +bothHN:sc= -12.1! C(o=-12!,f=-26!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 -18.353 -3.823 1.188 1.00 12.87 N ATOM 2 CA THR A 23 -19.356 -2.797 1.426 1.00 12.40 C ATOM 3 C THR A 23 -18.741 -1.399 1.344 1.00 11.26 C ATOM 4 O THR A 23 -19.074 -0.611 0.459 1.00 10.91 O ATOM 5 CB THR A 23 -20.017 -2.985 2.798 1.00 13.02 C ATOM 6 OG1 THR A 23 -20.105 -4.385 3.089 1.00 14.04 O ATOM 7 CG2 THR A 23 -21.406 -2.363 2.814 1.00 13.11 C ATOM 0 HA THR A 23 -20.114 -2.896 0.649 1.00 12.40 H new ATOM 0 HB THR A 23 -19.412 -2.488 3.556 1.00 13.02 H new ATOM 0 HG1 THR A 23 -19.409 -4.866 2.595 1.00 14.04 H new ATOM 0 HG21 THR A 23 -21.858 -2.507 3.795 1.00 13.11 H new ATOM 0 HG22 THR A 23 -21.329 -1.296 2.603 1.00 13.11 H new ATOM 0 HG23 THR A 23 -22.027 -2.840 2.055 1.00 13.11 H new ATOM 13 N SER A 24 -17.831 -1.103 2.258 1.00 10.84 N ATOM 14 CA SER A 24 -17.181 0.198 2.287 1.00 9.88 C ATOM 15 C SER A 24 -15.918 0.199 1.420 1.00 8.88 C ATOM 16 O SER A 24 -15.591 -0.801 0.781 1.00 8.94 O ATOM 17 CB SER A 24 -16.844 0.575 3.726 1.00 10.08 C ATOM 18 OG SER A 24 -17.906 0.215 4.603 1.00 11.21 O ATOM 0 H SER A 24 -17.526 -1.745 2.989 1.00 10.84 H new ATOM 0 HA SER A 24 -17.867 0.939 1.877 1.00 9.88 H new ATOM 0 HB2 SER A 24 -15.926 0.073 4.033 1.00 10.08 H new ATOM 0 HB3 SER A 24 -16.659 1.647 3.792 1.00 10.08 H new ATOM 0 HG SER A 24 -17.670 0.463 5.521 1.00 11.21 H new ATOM 24 N SER A 25 -15.205 1.311 1.428 1.00 8.15 N ATOM 25 CA SER A 25 -13.998 1.463 0.628 1.00 7.30 C ATOM 26 C SER A 25 -12.780 0.893 1.352 1.00 6.57 C ATOM 27 O SER A 25 -11.684 1.447 1.279 1.00 5.75 O ATOM 28 CB SER A 25 -13.786 2.944 0.310 1.00 6.88 C ATOM 29 OG SER A 25 -15.028 3.583 0.032 1.00 7.76 O ATOM 0 H SER A 25 -15.443 2.132 1.985 1.00 8.15 H new ATOM 0 HA SER A 25 -14.120 0.905 -0.300 1.00 7.30 H new ATOM 0 HB2 SER A 25 -13.299 3.436 1.152 1.00 6.88 H new ATOM 0 HB3 SER A 25 -13.120 3.045 -0.547 1.00 6.88 H new ATOM 0 HG SER A 25 -14.871 4.530 -0.167 1.00 7.76 H new ATOM 35 N LEU A 26 -12.977 -0.229 2.025 1.00 7.14 N ATOM 36 CA LEU A 26 -11.914 -0.881 2.778 1.00 6.89 C ATOM 37 C LEU A 26 -10.647 -1.058 1.949 1.00 6.55 C ATOM 38 O LEU A 26 -9.551 -1.192 2.495 1.00 6.21 O ATOM 39 CB LEU A 26 -12.389 -2.246 3.267 1.00 8.07 C ATOM 40 CG LEU A 26 -13.017 -2.256 4.659 1.00 8.57 C ATOM 41 CD1 LEU A 26 -14.171 -1.274 4.732 1.00 8.82 C ATOM 42 CD2 LEU A 26 -13.488 -3.656 5.022 1.00 8.94 C ATOM 0 H LEU A 26 -13.874 -0.713 2.066 1.00 7.14 H new ATOM 0 HA LEU A 26 -11.674 -0.237 3.624 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -13.116 -2.636 2.555 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -11.541 -2.931 3.264 1.00 8.07 H new ATOM 0 HG LEU A 26 -12.258 -1.949 5.378 1.00 8.57 H new ATOM 0 HD11 LEU A 26 -14.605 -1.296 5.732 1.00 8.82 H new ATOM 0 HD12 LEU A 26 -13.808 -0.269 4.516 1.00 8.82 H new ATOM 0 HD13 LEU A 26 -14.931 -1.550 4.001 1.00 8.82 H new ATOM 0 HD21 LEU A 26 -13.933 -3.644 6.017 1.00 8.94 H new ATOM 0 HD22 LEU A 26 -14.230 -3.990 4.297 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -12.639 -4.339 5.012 1.00 8.94 H new ATOM 50 N GLU A 27 -10.800 -1.092 0.640 1.00 6.94 N ATOM 51 CA GLU A 27 -9.666 -1.283 -0.255 1.00 7.02 C ATOM 52 C GLU A 27 -9.210 0.027 -0.888 1.00 6.28 C ATOM 53 O GLU A 27 -8.142 0.099 -1.497 1.00 6.42 O ATOM 54 CB GLU A 27 -10.038 -2.282 -1.341 1.00 8.04 C ATOM 55 CG GLU A 27 -11.324 -3.029 -1.046 1.00 8.35 C ATOM 56 CD GLU A 27 -11.141 -4.533 -1.054 1.00 9.32 C ATOM 57 OE1 GLU A 27 -10.229 -5.026 -0.364 1.00 9.81 O ATOM 58 OE2 GLU A 27 -11.920 -5.233 -1.732 1.00 9.75 O ATOM 0 H GLU A 27 -11.698 -0.990 0.168 1.00 6.94 H new ATOM 0 HA GLU A 27 -8.835 -1.667 0.336 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -10.140 -1.756 -2.291 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -9.227 -3.000 -1.459 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -11.705 -2.719 -0.073 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -12.077 -2.755 -1.785 1.00 8.35 H new ATOM 65 N THR A 28 -10.009 1.065 -0.731 1.00 5.77 N ATOM 66 CA THR A 28 -9.696 2.358 -1.318 1.00 5.34 C ATOM 67 C THR A 28 -9.265 3.343 -0.248 1.00 4.42 C ATOM 68 O THR A 28 -8.632 4.361 -0.526 1.00 4.45 O ATOM 69 CB THR A 28 -10.919 2.916 -2.064 1.00 6.15 C ATOM 70 OG1 THR A 28 -11.583 1.845 -2.758 1.00 6.89 O ATOM 71 CG2 THR A 28 -10.508 3.990 -3.056 1.00 6.42 C ATOM 0 H THR A 28 -10.881 1.040 -0.202 1.00 5.77 H new ATOM 0 HA THR A 28 -8.876 2.219 -2.022 1.00 5.34 H new ATOM 0 HB THR A 28 -11.596 3.364 -1.336 1.00 6.15 H new ATOM 0 HG1 THR A 28 -12.364 2.198 -3.233 1.00 6.89 H new ATOM 0 HG21 THR A 28 -11.392 4.368 -3.570 1.00 6.42 H new ATOM 0 HG22 THR A 28 -10.019 4.807 -2.526 1.00 6.42 H new ATOM 0 HG23 THR A 28 -9.817 3.567 -3.785 1.00 6.42 H new ATOM 77 N ILE A 29 -9.609 3.015 0.972 1.00 4.01 N ATOM 78 CA ILE A 29 -9.306 3.829 2.107 1.00 3.56 C ATOM 79 C ILE A 29 -7.813 3.930 2.358 1.00 3.24 C ATOM 80 O ILE A 29 -7.070 2.968 2.163 1.00 3.39 O ATOM 81 CB ILE A 29 -9.945 3.218 3.336 1.00 3.83 C ATOM 82 CG1 ILE A 29 -9.623 1.728 3.410 1.00 4.31 C ATOM 83 CG2 ILE A 29 -11.443 3.466 3.350 1.00 4.34 C ATOM 84 CD1 ILE A 29 -9.998 1.107 4.731 1.00 5.20 C ATOM 0 H ILE A 29 -10.115 2.160 1.201 1.00 4.01 H new ATOM 0 HA ILE A 29 -9.692 4.828 1.905 1.00 3.56 H new ATOM 0 HB ILE A 29 -9.530 3.699 4.222 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -10.149 1.209 2.609 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -8.556 1.584 3.237 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -11.878 3.017 4.243 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -11.634 4.539 3.354 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -11.894 3.020 2.463 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -9.744 0.047 4.720 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -9.452 1.603 5.534 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -11.069 1.221 4.896 1.00 5.20 H new ATOM 91 N GLU A 30 -7.374 5.084 2.818 1.00 3.49 N ATOM 92 CA GLU A 30 -5.975 5.270 3.124 1.00 3.95 C ATOM 93 C GLU A 30 -5.634 4.356 4.271 1.00 4.11 C ATOM 94 O GLU A 30 -4.473 4.081 4.576 1.00 4.90 O ATOM 95 CB GLU A 30 -5.677 6.719 3.498 1.00 4.63 C ATOM 96 CG GLU A 30 -6.307 7.144 4.811 1.00 4.77 C ATOM 97 CD GLU A 30 -5.364 7.972 5.657 1.00 5.42 C ATOM 98 OE1 GLU A 30 -4.577 7.388 6.440 1.00 5.77 O ATOM 99 OE2 GLU A 30 -5.392 9.215 5.544 1.00 5.89 O ATOM 0 H GLU A 30 -7.962 5.900 2.986 1.00 3.49 H new ATOM 0 HA GLU A 30 -5.372 5.034 2.247 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -4.597 6.856 3.560 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -6.036 7.373 2.703 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -7.211 7.719 4.609 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -6.611 6.259 5.369 1.00 4.77 H new ATOM 106 N GLY A 31 -6.691 3.892 4.882 1.00 3.73 N ATOM 107 CA GLY A 31 -6.593 3.000 6.008 1.00 4.17 C ATOM 108 C GLY A 31 -6.971 1.600 5.649 1.00 3.45 C ATOM 109 O GLY A 31 -7.540 0.863 6.461 1.00 3.82 O ATOM 0 H GLY A 31 -7.648 4.122 4.613 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -5.573 3.013 6.393 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -7.240 3.356 6.810 1.00 4.17 H new ATOM 113 N VAL A 32 -6.693 1.248 4.411 1.00 2.72 N ATOM 114 CA VAL A 32 -6.941 -0.085 3.934 1.00 2.24 C ATOM 115 C VAL A 32 -6.304 -1.069 4.892 1.00 2.14 C ATOM 116 O VAL A 32 -5.882 -0.707 5.991 1.00 2.77 O ATOM 117 CB VAL A 32 -6.345 -0.287 2.530 1.00 2.31 C ATOM 118 CG1 VAL A 32 -7.303 0.178 1.455 1.00 2.61 C ATOM 119 CG2 VAL A 32 -5.025 0.441 2.403 1.00 2.78 C ATOM 0 H VAL A 32 -6.292 1.877 3.716 1.00 2.72 H new ATOM 0 HA VAL A 32 -8.018 -0.245 3.877 1.00 2.24 H new ATOM 0 HB VAL A 32 -6.173 -1.355 2.393 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -6.853 0.022 0.474 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -8.230 -0.391 1.523 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -7.517 1.238 1.592 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -4.619 0.286 1.403 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -5.180 1.507 2.571 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -4.324 0.055 3.143 1.00 2.78 H new ATOM 125 N GLY A 33 -6.197 -2.300 4.462 1.00 1.69 N ATOM 126 CA GLY A 33 -5.628 -3.321 5.307 1.00 1.86 C ATOM 127 C GLY A 33 -6.317 -4.645 5.121 1.00 1.69 C ATOM 128 O GLY A 33 -5.654 -5.659 4.908 1.00 1.88 O ATOM 0 H GLY A 33 -6.493 -2.619 3.540 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -4.567 -3.429 5.083 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -5.705 -3.014 6.350 1.00 1.86 H new ATOM 132 N PRO A 34 -7.654 -4.665 5.158 1.00 1.60 N ATOM 133 CA PRO A 34 -8.430 -5.871 4.981 1.00 1.62 C ATOM 134 C PRO A 34 -7.657 -6.871 4.130 1.00 1.33 C ATOM 135 O PRO A 34 -7.284 -7.954 4.589 1.00 1.51 O ATOM 136 CB PRO A 34 -9.686 -5.350 4.260 1.00 1.79 C ATOM 137 CG PRO A 34 -9.672 -3.854 4.423 1.00 1.90 C ATOM 138 CD PRO A 34 -8.537 -3.518 5.348 1.00 1.84 C ATOM 0 HA PRO A 34 -8.663 -6.399 5.905 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -9.673 -5.627 3.206 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.590 -5.780 4.692 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -9.540 -3.363 3.459 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -10.619 -3.503 4.833 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -8.053 -2.579 5.079 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -8.866 -3.421 6.383 1.00 1.84 H new ATOM 146 N LYS A 35 -7.409 -6.496 2.890 1.00 1.11 N ATOM 147 CA LYS A 35 -6.632 -7.330 1.991 1.00 0.99 C ATOM 148 C LYS A 35 -5.715 -6.454 1.158 1.00 0.77 C ATOM 149 O LYS A 35 -4.655 -6.879 0.732 1.00 0.72 O ATOM 150 CB LYS A 35 -7.531 -8.155 1.070 1.00 1.27 C ATOM 151 CG LYS A 35 -8.727 -8.772 1.770 1.00 1.65 C ATOM 152 CD LYS A 35 -9.964 -7.909 1.612 1.00 2.10 C ATOM 153 CE LYS A 35 -10.393 -7.818 0.159 1.00 2.80 C ATOM 154 NZ LYS A 35 -11.632 -7.017 -0.002 1.00 3.09 N ATOM 0 H LYS A 35 -7.734 -5.620 2.481 1.00 1.11 H new ATOM 0 HA LYS A 35 -6.045 -8.023 2.593 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.885 -7.519 0.259 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -6.938 -8.949 0.616 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.918 -9.764 1.361 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -8.504 -8.901 2.829 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -10.777 -8.323 2.208 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -9.764 -6.909 1.997 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -9.592 -7.370 -0.429 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -10.555 -8.821 -0.235 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -11.817 -6.864 -1.014 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -12.433 -7.527 0.424 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -11.515 -6.098 0.471 1.00 3.09 H new ATOM 168 N ARG A 36 -6.120 -5.209 0.976 1.00 0.85 N ATOM 169 CA ARG A 36 -5.378 -4.263 0.192 1.00 0.99 C ATOM 170 C ARG A 36 -3.911 -4.235 0.598 1.00 0.92 C ATOM 171 O ARG A 36 -3.022 -4.518 -0.203 1.00 0.97 O ATOM 172 CB ARG A 36 -6.009 -2.903 0.396 1.00 1.30 C ATOM 173 CG ARG A 36 -5.259 -1.792 -0.267 1.00 2.08 C ATOM 174 CD ARG A 36 -5.771 -1.541 -1.667 1.00 1.96 C ATOM 175 NE ARG A 36 -6.757 -2.538 -2.094 1.00 2.69 N ATOM 176 CZ ARG A 36 -7.542 -2.401 -3.162 1.00 3.46 C ATOM 177 NH1 ARG A 36 -7.443 -1.333 -3.936 1.00 3.76 N ATOM 178 NH2 ARG A 36 -8.421 -3.347 -3.463 1.00 4.32 N ATOM 0 H ARG A 36 -6.980 -4.833 1.375 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.411 -4.549 -0.859 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -7.029 -2.923 0.011 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -6.076 -2.699 1.465 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -5.354 -0.882 0.326 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -4.198 -2.039 -0.305 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -6.220 -0.549 -1.713 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -4.932 -1.544 -2.363 1.00 1.96 H new ATOM 0 HE ARG A 36 -6.848 -3.389 -1.539 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -6.762 -0.606 -3.717 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -8.048 -1.236 -4.752 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -8.496 -4.179 -2.877 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -9.022 -3.243 -4.280 1.00 4.32 H new ATOM 190 N ARG A 37 -3.671 -3.914 1.857 1.00 0.98 N ATOM 191 CA ARG A 37 -2.318 -3.846 2.375 1.00 1.15 C ATOM 192 C ARG A 37 -1.676 -5.215 2.304 1.00 0.98 C ATOM 193 O ARG A 37 -0.460 -5.356 2.174 1.00 1.10 O ATOM 194 CB ARG A 37 -2.344 -3.336 3.807 1.00 1.43 C ATOM 195 CG ARG A 37 -2.887 -1.925 3.922 1.00 1.65 C ATOM 196 CD ARG A 37 -1.857 -0.900 3.474 1.00 2.38 C ATOM 197 NE ARG A 37 -2.227 0.452 3.884 1.00 2.87 N ATOM 198 CZ ARG A 37 -1.362 1.398 4.237 1.00 3.44 C ATOM 199 NH1 ARG A 37 -0.064 1.138 4.297 1.00 3.74 N ATOM 200 NH2 ARG A 37 -1.802 2.603 4.552 1.00 4.10 N ATOM 0 H ARG A 37 -4.397 -3.696 2.540 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.728 -3.156 1.772 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.954 -4.005 4.414 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.334 -3.366 4.216 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.787 -1.829 3.315 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -3.176 -1.727 4.954 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -0.884 -1.154 3.894 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -1.755 -0.936 2.389 1.00 2.38 H new ATOM 0 HE ARG A 37 -3.219 0.687 3.901 1.00 2.87 H new ATOM 0 HH11 ARG A 37 0.280 0.205 4.071 1.00 3.74 H new ATOM 0 HH12 ARG A 37 0.591 1.871 4.569 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -2.802 2.804 4.524 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -1.142 3.332 4.823 1.00 4.10 H new ATOM 212 N GLN A 38 -2.513 -6.221 2.380 1.00 0.83 N ATOM 213 CA GLN A 38 -2.063 -7.592 2.299 1.00 0.84 C ATOM 214 C GLN A 38 -1.544 -7.853 0.901 1.00 0.68 C ATOM 215 O GLN A 38 -0.469 -8.421 0.714 1.00 0.73 O ATOM 216 CB GLN A 38 -3.218 -8.532 2.637 1.00 0.91 C ATOM 217 CG GLN A 38 -3.567 -9.507 1.526 1.00 1.48 C ATOM 218 CD GLN A 38 -4.664 -10.470 1.929 1.00 1.79 C ATOM 219 OE1 GLN A 38 -4.837 -10.773 3.109 1.00 2.13 O ATOM 220 NE2 GLN A 38 -5.413 -10.954 0.953 1.00 2.29 N ATOM 0 H GLN A 38 -3.520 -6.115 2.499 1.00 0.83 H new ATOM 0 HA GLN A 38 -1.260 -7.770 3.014 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -2.963 -9.096 3.534 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -4.100 -7.937 2.874 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -3.882 -8.951 0.643 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.677 -10.070 1.247 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -5.235 -10.676 -0.012 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -6.169 -11.605 1.165 1.00 2.29 H new ATOM 228 N MET A 39 -2.300 -7.389 -0.076 1.00 0.59 N ATOM 229 CA MET A 39 -1.924 -7.560 -1.454 1.00 0.57 C ATOM 230 C MET A 39 -0.515 -7.049 -1.630 1.00 0.45 C ATOM 231 O MET A 39 0.274 -7.634 -2.355 1.00 0.46 O ATOM 232 CB MET A 39 -2.901 -6.833 -2.374 1.00 0.72 C ATOM 233 CG MET A 39 -4.313 -7.388 -2.283 1.00 0.86 C ATOM 234 SD MET A 39 -5.486 -6.522 -3.337 1.00 1.35 S ATOM 235 CE MET A 39 -4.924 -7.052 -4.949 1.00 2.17 C ATOM 0 H MET A 39 -3.179 -6.891 0.066 1.00 0.59 H new ATOM 0 HA MET A 39 -1.960 -8.616 -1.724 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.914 -5.773 -2.119 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.550 -6.909 -3.403 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.300 -8.443 -2.556 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.653 -7.331 -1.249 1.00 0.86 H new ATOM 0 HE1 MET A 39 -5.682 -6.813 -5.695 1.00 2.17 H new ATOM 0 HE2 MET A 39 -3.995 -6.539 -5.197 1.00 2.17 H new ATOM 0 HE3 MET A 39 -4.752 -8.128 -4.939 1.00 2.17 H new ATOM 245 N LEU A 40 -0.186 -5.968 -0.935 1.00 0.43 N ATOM 246 CA LEU A 40 1.147 -5.421 -1.006 1.00 0.39 C ATOM 247 C LEU A 40 2.145 -6.502 -0.650 1.00 0.32 C ATOM 248 O LEU A 40 3.050 -6.817 -1.420 1.00 0.33 O ATOM 249 CB LEU A 40 1.253 -4.260 -0.048 1.00 0.51 C ATOM 250 CG LEU A 40 -0.021 -3.443 0.023 1.00 0.73 C ATOM 251 CD1 LEU A 40 0.215 -2.181 0.794 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.530 -3.147 -1.374 1.00 0.91 C ATOM 0 H LEU A 40 -0.824 -5.461 -0.322 1.00 0.43 H new ATOM 0 HA LEU A 40 1.360 -5.066 -2.014 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.495 -4.635 0.946 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.077 -3.615 -0.354 1.00 0.51 H new ATOM 0 HG LEU A 40 -0.785 -4.018 0.546 1.00 0.73 H new ATOM 0 HD11 LEU A 40 -0.708 -1.603 0.838 1.00 1.45 H new ATOM 0 HD12 LEU A 40 0.537 -2.428 1.806 1.00 1.45 H new ATOM 0 HD13 LEU A 40 0.988 -1.592 0.301 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -1.446 -2.559 -1.311 1.00 0.91 H new ATOM 0 HD22 LEU A 40 0.224 -2.585 -1.925 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.735 -4.084 -1.893 1.00 0.91 H new ATOM 260 N LEU A 41 1.961 -7.090 0.519 1.00 0.34 N ATOM 261 CA LEU A 41 2.840 -8.149 0.961 1.00 0.37 C ATOM 262 C LEU A 41 2.852 -9.247 -0.082 1.00 0.36 C ATOM 263 O LEU A 41 3.871 -9.896 -0.314 1.00 0.45 O ATOM 264 CB LEU A 41 2.398 -8.688 2.318 1.00 0.46 C ATOM 265 CG LEU A 41 2.970 -7.929 3.518 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.136 -8.689 4.116 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.416 -6.536 3.099 1.00 0.91 C ATOM 0 H LEU A 41 1.215 -6.852 1.173 1.00 0.34 H new ATOM 0 HA LEU A 41 3.850 -7.757 1.080 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.310 -8.658 2.370 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.692 -9.735 2.392 1.00 0.46 H new ATOM 0 HG LEU A 41 2.188 -7.836 4.272 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.532 -8.136 4.968 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.799 -9.672 4.446 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.917 -8.806 3.365 1.00 0.99 H new ATOM 0 HD21 LEU A 41 3.820 -6.008 3.963 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.184 -6.616 2.330 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.563 -5.984 2.704 1.00 0.91 H new ATOM 275 N LYS A 42 1.704 -9.435 -0.716 1.00 0.40 N ATOM 276 CA LYS A 42 1.564 -10.426 -1.773 1.00 0.48 C ATOM 277 C LYS A 42 2.130 -9.872 -3.072 1.00 0.46 C ATOM 278 O LYS A 42 2.476 -10.613 -3.991 1.00 0.55 O ATOM 279 CB LYS A 42 0.090 -10.796 -1.967 1.00 0.59 C ATOM 280 CG LYS A 42 -0.424 -11.825 -0.976 1.00 0.75 C ATOM 281 CD LYS A 42 -0.028 -11.482 0.450 1.00 0.98 C ATOM 282 CE LYS A 42 -0.663 -12.441 1.450 1.00 1.27 C ATOM 283 NZ LYS A 42 -0.489 -13.858 1.045 1.00 1.83 N ATOM 0 H LYS A 42 0.852 -8.911 -0.516 1.00 0.40 H new ATOM 0 HA LYS A 42 2.115 -11.323 -1.489 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.515 -9.893 -1.884 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.048 -11.180 -2.978 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.510 -11.887 -1.047 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.031 -12.808 -1.236 1.00 0.75 H new ATOM 0 HD2 LYS A 42 1.057 -11.519 0.547 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.334 -10.461 0.678 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.218 -12.287 2.433 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.726 -12.218 1.542 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.733 -14.479 1.843 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -1.113 -14.068 0.240 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.500 -14.021 0.769 1.00 1.83 H new ATOM 297 N TYR A 43 2.229 -8.557 -3.120 1.00 0.40 N ATOM 298 CA TYR A 43 2.729 -7.844 -4.284 1.00 0.42 C ATOM 299 C TYR A 43 4.232 -7.626 -4.191 1.00 0.42 C ATOM 300 O TYR A 43 4.900 -7.353 -5.188 1.00 0.55 O ATOM 301 CB TYR A 43 2.007 -6.497 -4.387 1.00 0.45 C ATOM 302 CG TYR A 43 0.955 -6.444 -5.470 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.328 -6.926 -5.243 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.248 -5.923 -6.725 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.287 -6.890 -6.234 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.296 -5.884 -7.721 1.00 0.96 C ATOM 307 CZ TYR A 43 -0.989 -6.331 -7.453 1.00 0.93 C ATOM 308 OH TYR A 43 -1.923 -6.335 -8.469 1.00 1.17 O ATOM 0 H TYR A 43 1.963 -7.947 -2.347 1.00 0.40 H new ATOM 0 HA TYR A 43 2.536 -8.441 -5.175 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.538 -6.274 -3.429 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.743 -5.715 -4.572 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.579 -7.335 -4.275 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.239 -5.542 -6.923 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.269 -7.300 -6.052 1.00 0.86 H new ATOM 0 HE2 TYR A 43 0.549 -5.509 -8.702 1.00 0.96 H new ATOM 0 HH TYR A 43 -1.547 -5.898 -9.261 1.00 1.17 H new ATOM 318 N MET A 44 4.752 -7.733 -2.985 1.00 0.34 N ATOM 319 CA MET A 44 6.173 -7.539 -2.742 1.00 0.40 C ATOM 320 C MET A 44 6.816 -8.811 -2.230 1.00 0.39 C ATOM 321 O MET A 44 7.947 -9.144 -2.580 1.00 0.52 O ATOM 322 CB MET A 44 6.362 -6.442 -1.710 1.00 0.42 C ATOM 323 CG MET A 44 5.773 -6.806 -0.356 1.00 0.44 C ATOM 324 SD MET A 44 5.454 -5.365 0.669 1.00 0.96 S ATOM 325 CE MET A 44 4.534 -4.347 -0.488 1.00 1.37 C ATOM 0 H MET A 44 4.210 -7.955 -2.150 1.00 0.34 H new ATOM 0 HA MET A 44 6.647 -7.262 -3.684 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.426 -6.235 -1.596 1.00 0.42 H new ATOM 0 HB3 MET A 44 5.896 -5.525 -2.070 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.843 -7.355 -0.504 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.458 -7.474 0.166 1.00 0.44 H new ATOM 0 HE1 MET A 44 3.806 -3.745 0.056 1.00 1.37 H new ATOM 0 HE2 MET A 44 5.221 -3.691 -1.022 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.015 -4.986 -1.202 1.00 1.37 H new ATOM 335 N GLY A 45 6.085 -9.500 -1.377 1.00 0.32 N ATOM 336 CA GLY A 45 6.570 -10.725 -0.798 1.00 0.40 C ATOM 337 C GLY A 45 7.314 -10.461 0.482 1.00 0.37 C ATOM 338 O GLY A 45 8.372 -11.040 0.737 1.00 0.51 O ATOM 0 H GLY A 45 5.151 -9.227 -1.072 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.733 -11.396 -0.604 1.00 0.40 H new ATOM 0 HA3 GLY A 45 7.226 -11.231 -1.506 1.00 0.40 H new ATOM 342 N GLY A 46 6.756 -9.581 1.294 1.00 0.32 N ATOM 343 CA GLY A 46 7.379 -9.232 2.540 1.00 0.40 C ATOM 344 C GLY A 46 7.354 -7.742 2.740 1.00 0.32 C ATOM 345 O GLY A 46 7.911 -7.000 1.937 1.00 0.30 O ATOM 0 H GLY A 46 5.876 -9.101 1.106 1.00 0.32 H new ATOM 0 HA2 GLY A 46 6.861 -9.724 3.363 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.409 -9.590 2.552 1.00 0.40 H new ATOM 349 N LEU A 47 6.697 -7.299 3.790 1.00 0.33 N ATOM 350 CA LEU A 47 6.592 -5.877 4.061 1.00 0.32 C ATOM 351 C LEU A 47 7.915 -5.193 3.788 1.00 0.29 C ATOM 352 O LEU A 47 7.957 -4.022 3.422 1.00 0.30 O ATOM 353 CB LEU A 47 6.179 -5.642 5.500 1.00 0.43 C ATOM 354 CG LEU A 47 5.981 -4.176 5.892 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.819 -3.565 5.132 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.752 -4.051 7.385 1.00 1.21 C ATOM 0 H LEU A 47 6.228 -7.898 4.469 1.00 0.33 H new ATOM 0 HA LEU A 47 5.832 -5.456 3.403 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.249 -6.180 5.686 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.935 -6.077 6.154 1.00 0.43 H new ATOM 0 HG LEU A 47 6.888 -3.632 5.630 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.698 -2.523 5.428 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.017 -3.618 4.061 1.00 1.30 H new ATOM 0 HD13 LEU A 47 3.906 -4.115 5.360 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.613 -3.002 7.645 1.00 1.21 H new ATOM 0 HD22 LEU A 47 4.862 -4.615 7.665 1.00 1.21 H new ATOM 0 HD23 LEU A 47 6.616 -4.446 7.920 1.00 1.21 H new ATOM 364 N GLN A 48 8.994 -5.923 3.987 1.00 0.36 N ATOM 365 CA GLN A 48 10.314 -5.392 3.739 1.00 0.41 C ATOM 366 C GLN A 48 10.295 -4.608 2.446 1.00 0.36 C ATOM 367 O GLN A 48 10.684 -3.443 2.397 1.00 0.38 O ATOM 368 CB GLN A 48 11.319 -6.529 3.623 1.00 0.57 C ATOM 369 CG GLN A 48 12.745 -6.065 3.421 1.00 0.76 C ATOM 370 CD GLN A 48 12.948 -5.344 2.101 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.287 -5.644 1.103 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.860 -4.383 2.087 1.00 2.02 N ATOM 0 H GLN A 48 8.980 -6.887 4.320 1.00 0.36 H new ATOM 0 HA GLN A 48 10.604 -4.743 4.566 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.269 -7.139 4.525 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.034 -7.170 2.789 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.026 -5.401 4.239 1.00 0.76 H new ATOM 0 HG3 GLN A 48 13.412 -6.926 3.466 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.385 -4.166 2.934 1.00 2.02 H new ATOM 0 HE22 GLN A 48 14.037 -3.860 1.229 1.00 2.02 H new ATOM 380 N GLY A 49 9.773 -5.253 1.419 1.00 0.44 N ATOM 381 CA GLY A 49 9.715 -4.646 0.109 1.00 0.51 C ATOM 382 C GLY A 49 8.938 -3.360 0.136 1.00 0.45 C ATOM 383 O GLY A 49 9.211 -2.433 -0.623 1.00 0.55 O ATOM 0 H GLY A 49 9.385 -6.195 1.470 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.726 -4.455 -0.250 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.252 -5.338 -0.594 1.00 0.51 H new ATOM 387 N LEU A 50 7.981 -3.304 1.035 1.00 0.37 N ATOM 388 CA LEU A 50 7.139 -2.145 1.188 1.00 0.43 C ATOM 389 C LEU A 50 7.865 -1.076 1.992 1.00 0.40 C ATOM 390 O LEU A 50 7.749 0.119 1.728 1.00 0.56 O ATOM 391 CB LEU A 50 5.851 -2.570 1.877 1.00 0.46 C ATOM 392 CG LEU A 50 4.932 -1.446 2.292 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.854 -0.382 1.208 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.540 -1.977 2.602 1.00 0.59 C ATOM 0 H LEU A 50 7.766 -4.064 1.681 1.00 0.37 H new ATOM 0 HA LEU A 50 6.900 -1.720 0.213 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.304 -3.234 1.208 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.108 -3.151 2.763 1.00 0.46 H new ATOM 0 HG LEU A 50 5.343 -0.993 3.194 1.00 0.53 H new ATOM 0 HD11 LEU A 50 4.186 0.417 1.530 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.848 0.027 1.027 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.472 -0.826 0.289 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.893 -1.151 2.899 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.129 -2.459 1.715 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.599 -2.701 3.414 1.00 0.59 H new ATOM 402 N ARG A 51 8.634 -1.523 2.964 1.00 0.31 N ATOM 403 CA ARG A 51 9.387 -0.617 3.812 1.00 0.40 C ATOM 404 C ARG A 51 10.248 0.285 2.954 1.00 0.42 C ATOM 405 O ARG A 51 10.361 1.491 3.195 1.00 0.61 O ATOM 406 CB ARG A 51 10.253 -1.408 4.783 1.00 0.46 C ATOM 407 CG ARG A 51 9.525 -2.585 5.389 1.00 0.70 C ATOM 408 CD ARG A 51 10.093 -2.965 6.741 1.00 0.88 C ATOM 409 NE ARG A 51 11.530 -3.224 6.689 1.00 1.60 N ATOM 410 CZ ARG A 51 12.076 -4.435 6.805 1.00 2.23 C ATOM 411 NH1 ARG A 51 11.309 -5.502 7.000 1.00 2.53 N ATOM 412 NH2 ARG A 51 13.389 -4.572 6.742 1.00 3.08 N ATOM 0 H ARG A 51 8.755 -2.511 3.188 1.00 0.31 H new ATOM 0 HA ARG A 51 8.694 -0.003 4.387 1.00 0.40 H new ATOM 0 HB2 ARG A 51 11.142 -1.765 4.263 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.594 -0.747 5.580 1.00 0.46 H new ATOM 0 HG2 ARG A 51 8.468 -2.343 5.495 1.00 0.70 H new ATOM 0 HG3 ARG A 51 9.591 -3.439 4.715 1.00 0.70 H new ATOM 0 HD2 ARG A 51 9.897 -2.163 7.453 1.00 0.88 H new ATOM 0 HD3 ARG A 51 9.580 -3.853 7.111 1.00 0.88 H new ATOM 0 HE ARG A 51 12.155 -2.429 6.556 1.00 1.60 H new ATOM 0 HH11 ARG A 51 10.296 -5.398 7.062 1.00 2.53 H new ATOM 0 HH12 ARG A 51 11.733 -6.426 7.088 1.00 2.53 H new ATOM 0 HH21 ARG A 51 13.981 -3.753 6.605 1.00 3.08 H new ATOM 0 HH22 ARG A 51 13.810 -5.497 6.830 1.00 3.08 H new ATOM 424 N ASN A 52 10.848 -0.313 1.947 1.00 0.40 N ATOM 425 CA ASN A 52 11.699 0.429 1.023 1.00 0.51 C ATOM 426 C ASN A 52 10.858 1.006 -0.090 1.00 0.47 C ATOM 427 O ASN A 52 11.113 2.110 -0.576 1.00 0.65 O ATOM 428 CB ASN A 52 12.807 -0.450 0.441 1.00 0.68 C ATOM 429 CG ASN A 52 12.316 -1.803 -0.007 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.219 -2.728 0.929 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 12.024 -2.017 -1.184 1.00 1.39 N flip ATOM 0 H ASN A 52 10.767 -1.309 1.742 1.00 0.40 H new ATOM 0 HA ASN A 52 12.177 1.235 1.580 1.00 0.51 H new ATOM 0 HB2 ASN A 52 13.262 0.063 -0.406 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.588 -0.583 1.190 1.00 0.68 H new ATOM 0 HD21 ASN A 52 12.114 -1.272 -1.875 1.00 1.39 H new ATOM 0 HD22 ASN A 52 11.692 -2.939 -1.468 1.00 1.39 H new ATOM 437 N ALA A 53 9.852 0.259 -0.500 1.00 0.39 N ATOM 438 CA ALA A 53 8.961 0.718 -1.543 1.00 0.35 C ATOM 439 C ALA A 53 8.275 1.995 -1.099 1.00 0.32 C ATOM 440 O ALA A 53 7.912 2.138 0.071 1.00 0.50 O ATOM 441 CB ALA A 53 7.922 -0.340 -1.862 1.00 0.38 C ATOM 0 H ALA A 53 9.633 -0.665 -0.127 1.00 0.39 H new ATOM 0 HA ALA A 53 9.545 0.911 -2.443 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.261 0.024 -2.649 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.420 -1.249 -2.198 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.337 -0.556 -0.968 1.00 0.38 H new ATOM 447 N SER A 54 8.114 2.929 -2.011 1.00 0.27 N ATOM 448 CA SER A 54 7.454 4.162 -1.690 1.00 0.28 C ATOM 449 C SER A 54 6.169 4.238 -2.486 1.00 0.22 C ATOM 450 O SER A 54 5.599 3.210 -2.851 1.00 0.26 O ATOM 451 CB SER A 54 8.369 5.337 -2.003 1.00 0.38 C ATOM 452 OG SER A 54 9.720 4.912 -2.081 1.00 0.86 O ATOM 0 H SER A 54 8.433 2.852 -2.977 1.00 0.27 H new ATOM 0 HA SER A 54 7.218 4.203 -0.627 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.071 5.795 -2.946 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.266 6.100 -1.232 1.00 0.38 H new ATOM 0 HG SER A 54 10.074 5.108 -2.974 1.00 0.86 H new ATOM 458 N VAL A 55 5.717 5.434 -2.770 1.00 0.23 N ATOM 459 CA VAL A 55 4.498 5.594 -3.514 1.00 0.23 C ATOM 460 C VAL A 55 4.640 5.016 -4.903 1.00 0.24 C ATOM 461 O VAL A 55 3.667 4.592 -5.507 1.00 0.28 O ATOM 462 CB VAL A 55 4.103 7.064 -3.629 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.249 7.279 -4.867 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.375 7.503 -2.375 1.00 0.35 C ATOM 0 H VAL A 55 6.173 6.305 -2.498 1.00 0.23 H new ATOM 0 HA VAL A 55 3.719 5.059 -2.971 1.00 0.23 H new ATOM 0 HB VAL A 55 5.001 7.673 -3.730 1.00 0.30 H new ATOM 0 HG11 VAL A 55 2.972 8.331 -4.940 1.00 0.37 H new ATOM 0 HG12 VAL A 55 3.814 6.990 -5.753 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.347 6.671 -4.797 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.096 8.553 -2.465 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.477 6.899 -2.245 1.00 0.35 H new ATOM 0 HG23 VAL A 55 4.027 7.373 -1.511 1.00 0.35 H new ATOM 470 N GLU A 56 5.862 4.949 -5.388 1.00 0.28 N ATOM 471 CA GLU A 56 6.100 4.457 -6.729 1.00 0.36 C ATOM 472 C GLU A 56 5.827 2.974 -6.802 1.00 0.35 C ATOM 473 O GLU A 56 5.118 2.501 -7.687 1.00 0.46 O ATOM 474 CB GLU A 56 7.533 4.719 -7.153 1.00 0.43 C ATOM 475 CG GLU A 56 8.551 3.930 -6.370 1.00 0.55 C ATOM 476 CD GLU A 56 8.757 4.480 -4.998 1.00 1.07 C ATOM 477 OE1 GLU A 56 9.600 5.388 -4.825 1.00 1.37 O ATOM 478 OE2 GLU A 56 8.054 4.025 -4.092 1.00 1.90 O ATOM 0 H GLU A 56 6.701 5.227 -4.878 1.00 0.28 H new ATOM 0 HA GLU A 56 5.425 4.986 -7.402 1.00 0.36 H new ATOM 0 HB2 GLU A 56 7.638 4.482 -8.212 1.00 0.43 H new ATOM 0 HB3 GLU A 56 7.747 5.782 -7.042 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.227 2.892 -6.298 1.00 0.55 H new ATOM 0 HG3 GLU A 56 9.500 3.931 -6.906 1.00 0.55 H new ATOM 485 N GLU A 57 6.395 2.254 -5.861 1.00 0.29 N ATOM 486 CA GLU A 57 6.237 0.820 -5.798 1.00 0.34 C ATOM 487 C GLU A 57 4.840 0.520 -5.344 1.00 0.30 C ATOM 488 O GLU A 57 4.092 -0.237 -5.967 1.00 0.36 O ATOM 489 CB GLU A 57 7.207 0.228 -4.799 1.00 0.39 C ATOM 490 CG GLU A 57 7.960 -0.970 -5.317 1.00 0.71 C ATOM 491 CD GLU A 57 8.744 -0.668 -6.571 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.151 -0.670 -7.665 1.00 1.54 O ATOM 493 OE2 GLU A 57 9.969 -0.430 -6.469 1.00 1.59 O ATOM 0 H GLU A 57 6.977 2.645 -5.121 1.00 0.29 H new ATOM 0 HA GLU A 57 6.431 0.391 -6.781 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.923 0.995 -4.504 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.659 -0.059 -3.902 1.00 0.39 H new ATOM 0 HG2 GLU A 57 8.641 -1.327 -4.545 1.00 0.71 H new ATOM 0 HG3 GLU A 57 7.256 -1.777 -5.519 1.00 0.71 H new ATOM 500 N ILE A 58 4.504 1.127 -4.235 1.00 0.24 N ATOM 501 CA ILE A 58 3.211 0.971 -3.664 1.00 0.24 C ATOM 502 C ILE A 58 2.170 1.356 -4.690 1.00 0.27 C ATOM 503 O ILE A 58 1.054 0.851 -4.686 1.00 0.36 O ATOM 504 CB ILE A 58 3.062 1.844 -2.417 1.00 0.21 C ATOM 505 CG1 ILE A 58 3.992 1.352 -1.307 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.629 1.825 -1.959 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.337 2.410 -0.284 1.00 0.30 C ATOM 0 H ILE A 58 5.126 1.741 -3.710 1.00 0.24 H new ATOM 0 HA ILE A 58 3.074 -0.069 -3.369 1.00 0.24 H new ATOM 0 HB ILE A 58 3.342 2.869 -2.660 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.522 0.509 -0.800 1.00 0.27 H new ATOM 0 HG13 ILE A 58 4.913 0.981 -1.756 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.523 2.447 -1.070 1.00 0.26 H new ATOM 0 HG22 ILE A 58 0.989 2.212 -2.752 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.336 0.802 -1.723 1.00 0.26 H new ATOM 0 HD11 ILE A 58 4.999 1.985 0.470 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.836 3.244 -0.777 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.424 2.765 0.194 1.00 0.30 H new ATOM 514 N ALA A 59 2.548 2.248 -5.589 1.00 0.24 N ATOM 515 CA ALA A 59 1.624 2.681 -6.626 1.00 0.28 C ATOM 516 C ALA A 59 1.515 1.647 -7.737 1.00 0.34 C ATOM 517 O ALA A 59 1.269 1.998 -8.896 1.00 0.43 O ATOM 518 CB ALA A 59 2.041 4.019 -7.199 1.00 0.29 C ATOM 0 H ALA A 59 3.471 2.681 -5.624 1.00 0.24 H new ATOM 0 HA ALA A 59 0.643 2.790 -6.163 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.334 4.320 -7.972 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.052 4.767 -6.406 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.038 3.935 -7.632 1.00 0.29 H new ATOM 524 N LYS A 60 1.684 0.378 -7.395 1.00 0.34 N ATOM 525 CA LYS A 60 1.597 -0.694 -8.376 1.00 0.42 C ATOM 526 C LYS A 60 0.646 -1.756 -7.879 1.00 0.42 C ATOM 527 O LYS A 60 0.820 -2.946 -8.147 1.00 0.51 O ATOM 528 CB LYS A 60 2.967 -1.316 -8.631 1.00 0.49 C ATOM 529 CG LYS A 60 3.733 -0.672 -9.769 1.00 0.61 C ATOM 530 CD LYS A 60 4.224 0.706 -9.387 1.00 0.60 C ATOM 531 CE LYS A 60 4.910 1.390 -10.549 1.00 0.75 C ATOM 532 NZ LYS A 60 5.473 2.701 -10.147 1.00 1.10 N ATOM 0 H LYS A 60 1.882 0.065 -6.445 1.00 0.34 H new ATOM 0 HA LYS A 60 1.230 -0.274 -9.313 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.562 -1.246 -7.720 1.00 0.49 H new ATOM 0 HB3 LYS A 60 2.839 -2.377 -8.847 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.581 -1.300 -10.042 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.093 -0.602 -10.648 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.383 1.313 -9.050 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.916 0.628 -8.549 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.707 0.751 -10.931 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.198 1.532 -11.362 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 5.104 3.444 -10.774 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 5.201 2.909 -9.165 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.510 2.670 -10.220 1.00 1.10 H new ATOM 546 N VAL A 61 -0.360 -1.314 -7.157 1.00 0.39 N ATOM 547 CA VAL A 61 -1.326 -2.223 -6.588 1.00 0.43 C ATOM 548 C VAL A 61 -2.749 -1.729 -6.861 1.00 0.50 C ATOM 549 O VAL A 61 -2.935 -0.654 -7.434 1.00 0.58 O ATOM 550 CB VAL A 61 -1.070 -2.405 -5.075 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.674 -3.841 -4.766 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.019 -1.467 -4.592 1.00 0.35 C ATOM 0 H VAL A 61 -0.529 -0.329 -6.951 1.00 0.39 H new ATOM 0 HA VAL A 61 -1.216 -3.198 -7.063 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.997 -2.168 -4.553 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.498 -3.948 -3.696 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.476 -4.513 -5.071 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.237 -4.092 -5.310 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.180 -1.615 -3.524 1.00 0.35 H new ATOM 0 HG22 VAL A 61 0.944 -1.675 -5.130 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.282 -0.435 -4.774 1.00 0.35 H new ATOM 558 N PRO A 62 -3.767 -2.494 -6.443 1.00 0.56 N ATOM 559 CA PRO A 62 -5.184 -2.165 -6.671 1.00 0.66 C ATOM 560 C PRO A 62 -5.553 -0.800 -6.120 1.00 0.71 C ATOM 561 O PRO A 62 -5.428 -0.554 -4.920 1.00 1.49 O ATOM 562 CB PRO A 62 -5.926 -3.266 -5.904 1.00 0.75 C ATOM 563 CG PRO A 62 -4.929 -3.751 -4.920 1.00 0.72 C ATOM 564 CD PRO A 62 -3.631 -3.713 -5.652 1.00 0.62 C ATOM 0 HA PRO A 62 -5.429 -2.121 -7.732 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.817 -2.878 -5.411 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.252 -4.066 -6.569 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.904 -3.116 -4.035 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.164 -4.760 -4.582 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.780 -3.666 -4.972 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.490 -4.593 -6.279 1.00 0.62 H new ATOM 572 N GLY A 63 -5.997 0.086 -6.995 1.00 0.68 N ATOM 573 CA GLY A 63 -6.363 1.418 -6.576 1.00 0.65 C ATOM 574 C GLY A 63 -5.149 2.208 -6.154 1.00 0.48 C ATOM 575 O GLY A 63 -5.098 3.430 -6.302 1.00 0.52 O ATOM 0 H GLY A 63 -6.110 -0.096 -7.992 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.870 1.933 -7.392 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.069 1.361 -5.748 1.00 0.65 H new ATOM 579 N ILE A 64 -4.165 1.502 -5.625 1.00 0.39 N ATOM 580 CA ILE A 64 -2.940 2.111 -5.196 1.00 0.30 C ATOM 581 C ILE A 64 -2.170 2.584 -6.412 1.00 0.39 C ATOM 582 O ILE A 64 -1.278 1.898 -6.916 1.00 0.41 O ATOM 583 CB ILE A 64 -2.086 1.115 -4.404 1.00 0.30 C ATOM 584 CG1 ILE A 64 -2.990 0.093 -3.711 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.223 1.846 -3.399 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.349 -0.605 -2.534 1.00 0.42 C ATOM 0 H ILE A 64 -4.203 0.492 -5.485 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.174 2.956 -4.548 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.426 0.584 -5.090 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.895 0.597 -3.371 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.297 -0.657 -4.440 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.622 1.126 -2.844 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.566 2.541 -3.921 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.859 2.398 -2.707 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.057 -1.312 -2.101 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.460 -1.140 -2.868 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.067 0.133 -1.783 1.00 0.42 H new ATOM 593 N SER A 65 -2.549 3.745 -6.891 1.00 0.58 N ATOM 594 CA SER A 65 -1.919 4.348 -8.044 1.00 0.80 C ATOM 595 C SER A 65 -1.018 5.481 -7.594 1.00 0.98 C ATOM 596 O SER A 65 0.062 5.696 -8.143 1.00 1.90 O ATOM 597 CB SER A 65 -2.993 4.872 -8.989 1.00 0.75 C ATOM 598 OG SER A 65 -3.070 4.097 -10.174 1.00 1.17 O ATOM 0 H SER A 65 -3.305 4.301 -6.492 1.00 0.58 H new ATOM 0 HA SER A 65 -1.317 3.605 -8.567 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.959 4.862 -8.484 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.778 5.909 -9.245 1.00 0.75 H new ATOM 0 HG SER A 65 -3.770 4.459 -10.757 1.00 1.17 H new ATOM 604 N GLN A 66 -1.477 6.200 -6.587 1.00 0.76 N ATOM 605 CA GLN A 66 -0.720 7.303 -6.036 1.00 0.75 C ATOM 606 C GLN A 66 -1.257 7.659 -4.660 1.00 0.61 C ATOM 607 O GLN A 66 -0.526 7.637 -3.676 1.00 0.69 O ATOM 608 CB GLN A 66 -0.783 8.507 -6.969 1.00 0.79 C ATOM 609 CG GLN A 66 0.358 9.486 -6.770 1.00 1.07 C ATOM 610 CD GLN A 66 0.368 10.090 -5.379 1.00 1.20 C ATOM 611 OE1 GLN A 66 -0.680 10.257 -4.758 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.548 10.424 -4.882 1.00 1.26 N ATOM 0 H GLN A 66 -2.376 6.037 -6.133 1.00 0.76 H new ATOM 0 HA GLN A 66 0.324 7.005 -5.937 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.776 8.158 -8.001 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -1.729 9.027 -6.815 1.00 0.79 H new ATOM 0 HG2 GLN A 66 1.305 8.977 -6.948 1.00 1.07 H new ATOM 0 HG3 GLN A 66 0.281 10.284 -7.509 1.00 1.07 H new ATOM 0 HE21 GLN A 66 2.394 10.269 -5.430 1.00 1.26 H new ATOM 0 HE22 GLN A 66 1.611 10.836 -3.951 1.00 1.26 H new ATOM 620 N GLY A 67 -2.551 7.941 -4.583 1.00 0.48 N ATOM 621 CA GLY A 67 -3.135 8.299 -3.305 1.00 0.48 C ATOM 622 C GLY A 67 -2.937 7.210 -2.272 1.00 0.41 C ATOM 623 O GLY A 67 -2.231 7.405 -1.281 1.00 0.55 O ATOM 0 H GLY A 67 -3.199 7.929 -5.371 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -2.686 9.226 -2.947 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.201 8.489 -3.433 1.00 0.48 H new ATOM 627 N LEU A 68 -3.525 6.050 -2.521 1.00 0.27 N ATOM 628 CA LEU A 68 -3.380 4.919 -1.624 1.00 0.24 C ATOM 629 C LEU A 68 -1.911 4.717 -1.387 1.00 0.19 C ATOM 630 O LEU A 68 -1.453 4.495 -0.271 1.00 0.19 O ATOM 631 CB LEU A 68 -3.989 3.666 -2.257 1.00 0.27 C ATOM 632 CG LEU A 68 -4.379 2.541 -1.292 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.288 2.319 -0.275 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.706 2.837 -0.611 1.00 0.42 C ATOM 0 H LEU A 68 -4.107 5.869 -3.339 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.897 5.106 -0.683 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.877 3.962 -2.815 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.277 3.266 -2.979 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.502 1.625 -1.870 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.580 1.517 0.403 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.365 2.044 -0.786 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.129 3.235 0.294 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -5.957 2.022 0.067 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.626 3.767 -0.047 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.488 2.935 -1.364 1.00 0.42 H new ATOM 642 N ALA A 69 -1.174 4.813 -2.469 1.00 0.19 N ATOM 643 CA ALA A 69 0.263 4.670 -2.413 1.00 0.18 C ATOM 644 C ALA A 69 0.821 5.547 -1.305 1.00 0.15 C ATOM 645 O ALA A 69 1.574 5.081 -0.456 1.00 0.20 O ATOM 646 CB ALA A 69 0.894 4.997 -3.756 1.00 0.24 C ATOM 0 H ALA A 69 -1.547 4.990 -3.402 1.00 0.19 H new ATOM 0 HA ALA A 69 0.510 3.632 -2.188 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.976 4.882 -3.687 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.504 4.319 -4.516 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.655 6.025 -4.030 1.00 0.24 H new ATOM 652 N GLU A 70 0.437 6.814 -1.310 1.00 0.18 N ATOM 653 CA GLU A 70 0.881 7.734 -0.277 1.00 0.21 C ATOM 654 C GLU A 70 0.382 7.228 1.062 1.00 0.21 C ATOM 655 O GLU A 70 1.124 7.140 2.041 1.00 0.25 O ATOM 656 CB GLU A 70 0.326 9.137 -0.520 1.00 0.28 C ATOM 657 CG GLU A 70 0.629 9.694 -1.892 1.00 0.39 C ATOM 658 CD GLU A 70 0.561 11.204 -1.931 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.418 11.781 -1.401 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.489 11.827 -2.483 1.00 1.10 O ATOM 0 H GLU A 70 -0.177 7.226 -2.013 1.00 0.18 H new ATOM 0 HA GLU A 70 1.970 7.787 -0.291 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.755 9.118 -0.379 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.734 9.812 0.232 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.623 9.370 -2.201 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.078 9.283 -2.612 1.00 0.39 H new ATOM 667 N LYS A 71 -0.892 6.885 1.072 1.00 0.23 N ATOM 668 CA LYS A 71 -1.552 6.382 2.246 1.00 0.28 C ATOM 669 C LYS A 71 -0.720 5.282 2.879 1.00 0.30 C ATOM 670 O LYS A 71 -0.574 5.215 4.099 1.00 0.41 O ATOM 671 CB LYS A 71 -2.921 5.849 1.842 1.00 0.32 C ATOM 672 CG LYS A 71 -3.798 6.885 1.154 1.00 0.52 C ATOM 673 CD LYS A 71 -3.589 8.273 1.735 1.00 0.42 C ATOM 674 CE LYS A 71 -4.463 9.300 1.040 1.00 0.56 C ATOM 675 NZ LYS A 71 -4.232 10.672 1.565 1.00 1.08 N ATOM 0 H LYS A 71 -1.498 6.951 0.254 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.672 7.180 2.978 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.788 4.997 1.175 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.435 5.481 2.730 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -3.575 6.900 0.087 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.845 6.601 1.257 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.816 8.261 2.801 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.541 8.557 1.635 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.262 9.283 -0.031 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.512 9.033 1.172 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -4.848 11.344 1.064 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -4.448 10.696 2.582 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -3.238 10.938 1.417 1.00 1.08 H new ATOM 689 N ILE A 72 -0.191 4.422 2.032 1.00 0.23 N ATOM 690 CA ILE A 72 0.645 3.318 2.476 1.00 0.25 C ATOM 691 C ILE A 72 2.035 3.805 2.806 1.00 0.24 C ATOM 692 O ILE A 72 2.652 3.385 3.790 1.00 0.29 O ATOM 693 CB ILE A 72 0.756 2.237 1.392 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.624 1.723 1.039 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.651 1.097 1.843 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.626 0.702 -0.076 1.00 0.34 C ATOM 0 H ILE A 72 -0.326 4.465 1.022 1.00 0.23 H new ATOM 0 HA ILE A 72 0.176 2.895 3.364 1.00 0.25 H new ATOM 0 HB ILE A 72 1.209 2.681 0.506 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.075 1.279 1.927 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.253 2.565 0.750 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.710 0.347 1.054 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.649 1.480 2.055 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.237 0.644 2.744 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.649 0.380 -0.273 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.206 1.147 -0.978 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.025 -0.159 0.218 1.00 0.34 H new ATOM 703 N PHE A 73 2.520 4.702 1.972 1.00 0.22 N ATOM 704 CA PHE A 73 3.846 5.256 2.134 1.00 0.25 C ATOM 705 C PHE A 73 4.068 5.690 3.573 1.00 0.31 C ATOM 706 O PHE A 73 4.897 5.128 4.291 1.00 0.41 O ATOM 707 CB PHE A 73 4.033 6.450 1.195 1.00 0.28 C ATOM 708 CG PHE A 73 5.404 7.054 1.256 1.00 0.34 C ATOM 709 CD1 PHE A 73 6.515 6.325 0.866 1.00 0.54 C ATOM 710 CD2 PHE A 73 5.583 8.346 1.713 1.00 0.54 C ATOM 711 CE1 PHE A 73 7.781 6.877 0.931 1.00 0.66 C ATOM 712 CE2 PHE A 73 6.844 8.901 1.781 1.00 0.66 C ATOM 713 CZ PHE A 73 7.945 8.168 1.389 1.00 0.64 C ATOM 0 H PHE A 73 2.009 5.065 1.168 1.00 0.22 H new ATOM 0 HA PHE A 73 4.577 4.487 1.884 1.00 0.25 H new ATOM 0 HB2 PHE A 73 3.831 6.132 0.172 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.297 7.215 1.443 1.00 0.28 H new ATOM 0 HD1 PHE A 73 6.391 5.314 0.507 1.00 0.54 H new ATOM 0 HD2 PHE A 73 4.726 8.927 2.020 1.00 0.54 H new ATOM 0 HE1 PHE A 73 8.640 6.299 0.624 1.00 0.66 H new ATOM 0 HE2 PHE A 73 6.970 9.911 2.142 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.932 8.603 1.440 1.00 0.64 H new ATOM 723 N TRP A 74 3.284 6.657 3.993 1.00 0.34 N ATOM 724 CA TRP A 74 3.392 7.216 5.326 1.00 0.45 C ATOM 725 C TRP A 74 3.087 6.197 6.420 1.00 0.48 C ATOM 726 O TRP A 74 3.362 6.442 7.596 1.00 0.64 O ATOM 727 CB TRP A 74 2.459 8.418 5.456 1.00 0.59 C ATOM 728 CG TRP A 74 2.573 9.367 4.307 1.00 0.71 C ATOM 729 CD1 TRP A 74 1.615 9.650 3.382 1.00 0.90 C ATOM 730 CD2 TRP A 74 3.718 10.151 3.951 1.00 0.88 C ATOM 731 NE1 TRP A 74 2.088 10.565 2.473 1.00 1.04 N ATOM 732 CE2 TRP A 74 3.377 10.888 2.800 1.00 1.04 C ATOM 733 CE3 TRP A 74 4.995 10.306 4.493 1.00 1.09 C ATOM 734 CZ2 TRP A 74 4.270 11.760 2.185 1.00 1.31 C ATOM 735 CZ3 TRP A 74 5.878 11.170 3.881 1.00 1.42 C ATOM 736 CH2 TRP A 74 5.513 11.889 2.738 1.00 1.50 C ATOM 0 H TRP A 74 2.552 7.080 3.422 1.00 0.34 H new ATOM 0 HA TRP A 74 4.427 7.528 5.463 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.430 8.067 5.530 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.683 8.947 6.382 1.00 0.59 H new ATOM 0 HD1 TRP A 74 0.626 9.217 3.365 1.00 0.90 H new ATOM 0 HE1 TRP A 74 1.564 10.942 1.683 1.00 1.04 H new ATOM 0 HE3 TRP A 74 5.286 9.758 5.377 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 3.991 12.315 1.302 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 6.869 11.294 4.291 1.00 1.42 H new ATOM 0 HH2 TRP A 74 6.228 12.559 2.284 1.00 1.50 H new ATOM 747 N SER A 75 2.543 5.055 6.045 1.00 0.52 N ATOM 748 CA SER A 75 2.163 4.050 7.025 1.00 0.67 C ATOM 749 C SER A 75 3.345 3.311 7.646 1.00 0.76 C ATOM 750 O SER A 75 3.693 3.536 8.806 1.00 1.22 O ATOM 751 CB SER A 75 1.219 3.038 6.385 1.00 0.84 C ATOM 752 OG SER A 75 0.520 3.613 5.297 1.00 1.00 O ATOM 0 H SER A 75 2.354 4.799 5.076 1.00 0.52 H new ATOM 0 HA SER A 75 1.671 4.589 7.835 1.00 0.67 H new ATOM 0 HB2 SER A 75 1.786 2.173 6.041 1.00 0.84 H new ATOM 0 HB3 SER A 75 0.508 2.678 7.129 1.00 0.84 H new ATOM 0 HG SER A 75 0.178 4.494 5.557 1.00 1.00 H new ATOM 758 N LEU A 76 3.964 2.444 6.869 1.00 0.64 N ATOM 759 CA LEU A 76 5.046 1.611 7.359 1.00 0.84 C ATOM 760 C LEU A 76 6.143 2.370 8.075 1.00 1.07 C ATOM 761 O LEU A 76 6.153 2.484 9.301 1.00 1.45 O ATOM 762 CB LEU A 76 5.682 0.830 6.225 1.00 0.92 C ATOM 763 CG LEU A 76 5.362 1.332 4.837 1.00 0.74 C ATOM 764 CD1 LEU A 76 6.550 1.107 3.930 1.00 1.19 C ATOM 765 CD2 LEU A 76 4.130 0.624 4.317 1.00 1.31 C ATOM 0 H LEU A 76 3.734 2.297 5.886 1.00 0.64 H new ATOM 0 HA LEU A 76 4.575 0.947 8.084 1.00 0.84 H new ATOM 0 HB2 LEU A 76 6.764 0.844 6.358 1.00 0.92 H new ATOM 0 HB3 LEU A 76 5.365 -0.210 6.299 1.00 0.92 H new ATOM 0 HG LEU A 76 5.155 2.402 4.865 1.00 0.74 H new ATOM 0 HD11 LEU A 76 6.317 1.470 2.929 1.00 1.19 H new ATOM 0 HD12 LEU A 76 7.413 1.647 4.320 1.00 1.19 H new ATOM 0 HD13 LEU A 76 6.778 0.042 3.886 1.00 1.19 H new ATOM 0 HD21 LEU A 76 3.898 0.986 3.315 1.00 1.31 H new ATOM 0 HD22 LEU A 76 4.315 -0.450 4.281 1.00 1.31 H new ATOM 0 HD23 LEU A 76 3.288 0.825 4.979 1.00 1.31 H new ATOM 773 N LYS A 77 7.066 2.890 7.290 1.00 1.10 N ATOM 774 CA LYS A 77 8.241 3.562 7.831 1.00 1.55 C ATOM 775 C LYS A 77 8.684 4.746 6.984 1.00 1.37 C ATOM 776 O LYS A 77 9.879 4.996 6.836 1.00 1.74 O ATOM 777 CB LYS A 77 9.386 2.556 7.904 1.00 2.28 C ATOM 778 CG LYS A 77 9.191 1.475 8.954 1.00 2.99 C ATOM 779 CD LYS A 77 8.561 0.229 8.361 1.00 3.04 C ATOM 780 CE LYS A 77 7.993 -0.676 9.445 1.00 3.86 C ATOM 781 NZ LYS A 77 9.029 -1.077 10.432 1.00 4.42 N ATOM 0 H LYS A 77 7.029 2.862 6.271 1.00 1.10 H new ATOM 0 HA LYS A 77 7.977 3.945 8.817 1.00 1.55 H new ATOM 0 HB2 LYS A 77 9.504 2.084 6.929 1.00 2.28 H new ATOM 0 HB3 LYS A 77 10.313 3.090 8.114 1.00 2.28 H new ATOM 0 HG2 LYS A 77 10.153 1.221 9.399 1.00 2.99 H new ATOM 0 HG3 LYS A 77 8.560 1.856 9.757 1.00 2.99 H new ATOM 0 HD2 LYS A 77 7.767 0.514 7.670 1.00 3.04 H new ATOM 0 HD3 LYS A 77 9.306 -0.317 7.782 1.00 3.04 H new ATOM 0 HE2 LYS A 77 7.182 -0.161 9.959 1.00 3.86 H new ATOM 0 HE3 LYS A 77 7.565 -1.567 8.986 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 8.649 -1.821 11.051 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 9.865 -1.438 9.930 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 9.299 -0.253 11.006 1.00 4.42 H new ATOM 795 N HIS A 78 7.739 5.460 6.418 1.00 1.66 N ATOM 796 CA HIS A 78 8.059 6.619 5.605 1.00 2.18 C ATOM 797 C HIS A 78 6.786 7.326 5.187 1.00 2.90 C ATOM 798 O HIS A 78 6.215 8.058 6.031 1.00 3.54 O ATOM 799 CB HIS A 78 8.895 6.235 4.374 1.00 2.51 C ATOM 800 CG HIS A 78 8.371 5.064 3.607 1.00 3.19 C ATOM 801 ND1 HIS A 78 7.062 4.944 3.207 1.00 3.85 N ATOM 802 CD2 HIS A 78 9.003 3.959 3.147 1.00 3.87 C ATOM 803 CE1 HIS A 78 6.908 3.817 2.537 1.00 4.66 C ATOM 804 NE2 HIS A 78 8.071 3.199 2.483 1.00 4.69 N ATOM 805 OXT HIS A 78 6.359 7.133 4.039 1.00 3.32 O ATOM 0 H HIS A 78 6.742 5.262 6.503 1.00 1.66 H new ATOM 0 HA HIS A 78 8.662 7.298 6.208 1.00 2.18 H new ATOM 0 HB2 HIS A 78 8.950 7.095 3.706 1.00 2.51 H new ATOM 0 HB3 HIS A 78 9.913 6.016 4.696 1.00 2.51 H new ATOM 0 HD1 HIS A 78 6.323 5.621 3.398 1.00 3.85 H new ATOM 0 HD2 HIS A 78 10.048 3.719 3.278 1.00 3.87 H new ATOM 0 HE1 HIS A 78 5.984 3.461 2.106 1.00 4.66 H new ATOM 0 HE2 HIS A 78 8.249 2.305 2.025 1.00 4.69 H new TER 814 HIS A 78