USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 356 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 3 MET CE :methyl 178:sc= -0.0991 (180deg=0) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.106 X(o=-0.2,f=0) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.118 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -39:sc= -1.05! USER MOD Single : A 8 SER OG : rot 59:sc= 0.338 USER MOD Single : A 9 GLN : amide:sc= -0.145 X(o=-0.15,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 170:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0111 USER MOD Single : A 16 ASN : amide:sc= -0.675! C(o=-0.68!,f=-3.7!) USER MOD Single : A 19 LYS NZ :NH3+ -138:sc= 0.0513 (180deg=-0.33!) USER MOD Single : A 26 ASN : amide:sc= -3.22! C(o=-3.2!,f=-6.9!) USER MOD Single : A 30 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.776 K(o=-0.78,f=-1.8!) USER MOD Single : A 38 LYS NZ :NH3+ -167:sc= -0.0358 (180deg=-0.224) USER MOD Single : A 40 HIS : no HE2:sc= 0.288 K(o=0.29,f=-2.7!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.973 -13.867 -1.769 1.00 16.57 N ATOM 2 CA GLY A 1 -22.222 -13.102 -0.523 1.00 16.05 C ATOM 3 C GLY A 1 -21.662 -11.700 -0.603 1.00 15.39 C ATOM 4 O GLY A 1 -21.203 -11.274 -1.663 1.00 15.39 O ATOM 0 H1 GLY A 1 -22.861 -14.301 -2.093 1.00 16.57 H new ATOM 0 H2 GLY A 1 -21.612 -13.226 -2.504 1.00 16.57 H new ATOM 0 H3 GLY A 1 -21.271 -14.612 -1.585 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -23.294 -13.055 -0.334 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -21.772 -13.625 0.321 1.00 16.05 H new ATOM 10 N ALA A 2 -21.696 -10.979 0.509 1.00 15.00 N ATOM 11 CA ALA A 2 -21.172 -9.623 0.556 1.00 14.51 C ATOM 12 C ALA A 2 -20.569 -9.329 1.922 1.00 13.72 C ATOM 13 O ALA A 2 -21.241 -9.462 2.946 1.00 13.57 O ATOM 14 CB ALA A 2 -22.271 -8.618 0.233 1.00 14.90 C ATOM 0 H ALA A 2 -22.082 -11.312 1.392 1.00 15.00 H new ATOM 0 HA ALA A 2 -20.386 -9.532 -0.194 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -21.863 -7.608 0.272 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -22.661 -8.814 -0.766 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -23.076 -8.713 0.961 1.00 14.90 H new ATOM 20 N MET A 3 -19.303 -8.938 1.937 1.00 13.39 N ATOM 21 CA MET A 3 -18.620 -8.605 3.178 1.00 12.79 C ATOM 22 C MET A 3 -17.352 -7.814 2.895 1.00 11.93 C ATOM 23 O MET A 3 -17.001 -7.590 1.735 1.00 11.75 O ATOM 24 CB MET A 3 -18.290 -9.866 3.989 1.00 13.21 C ATOM 25 CG MET A 3 -17.397 -10.860 3.265 1.00 13.71 C ATOM 26 SD MET A 3 -17.051 -12.320 4.267 1.00 14.16 S ATOM 27 CE MET A 3 -16.059 -13.287 3.134 1.00 14.85 C ATOM 0 H MET A 3 -18.727 -8.843 1.101 1.00 13.39 H new ATOM 0 HA MET A 3 -19.294 -7.988 3.772 1.00 12.79 H new ATOM 0 HB2 MET A 3 -17.804 -9.569 4.918 1.00 13.21 H new ATOM 0 HB3 MET A 3 -19.221 -10.363 4.261 1.00 13.21 H new ATOM 0 HG2 MET A 3 -17.875 -11.165 2.334 1.00 13.71 H new ATOM 0 HG3 MET A 3 -16.459 -10.375 2.997 1.00 13.71 H new ATOM 0 HE1 MET A 3 -15.738 -14.206 3.624 1.00 14.85 H new ATOM 0 HE2 MET A 3 -16.650 -13.534 2.252 1.00 14.85 H new ATOM 0 HE3 MET A 3 -15.183 -12.711 2.834 1.00 14.85 H new ATOM 37 N GLU A 4 -16.668 -7.397 3.950 1.00 11.61 N ATOM 38 CA GLU A 4 -15.461 -6.597 3.812 1.00 10.99 C ATOM 39 C GLU A 4 -14.292 -7.445 3.316 1.00 10.29 C ATOM 40 O GLU A 4 -14.452 -8.637 3.032 1.00 10.23 O ATOM 41 CB GLU A 4 -15.107 -5.940 5.146 1.00 11.36 C ATOM 42 CG GLU A 4 -16.175 -4.990 5.660 1.00 11.71 C ATOM 43 CD GLU A 4 -16.498 -3.888 4.674 1.00 12.04 C ATOM 44 OE1 GLU A 4 -15.623 -3.030 4.430 1.00 12.13 O ATOM 45 OE2 GLU A 4 -17.631 -3.866 4.146 1.00 12.38 O ATOM 0 H GLU A 4 -16.930 -7.601 4.915 1.00 11.61 H new ATOM 0 HA GLU A 4 -15.654 -5.820 3.072 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -14.936 -6.718 5.890 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -14.170 -5.394 5.035 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -17.082 -5.553 5.879 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -15.841 -4.547 6.598 1.00 11.71 H new ATOM 52 N VAL A 5 -13.123 -6.813 3.207 1.00 10.00 N ATOM 53 CA VAL A 5 -11.897 -7.472 2.750 1.00 9.55 C ATOM 54 C VAL A 5 -11.934 -7.724 1.242 1.00 8.56 C ATOM 55 O VAL A 5 -11.110 -7.196 0.497 1.00 8.34 O ATOM 56 CB VAL A 5 -11.629 -8.802 3.501 1.00 10.05 C ATOM 57 CG1 VAL A 5 -10.373 -9.480 2.978 1.00 10.49 C ATOM 58 CG2 VAL A 5 -11.513 -8.559 4.999 1.00 10.72 C ATOM 0 H VAL A 5 -12.998 -5.826 3.434 1.00 10.00 H new ATOM 0 HA VAL A 5 -11.077 -6.790 2.976 1.00 9.55 H new ATOM 0 HB VAL A 5 -12.475 -9.465 3.320 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -10.208 -10.410 3.522 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -10.492 -9.696 1.916 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -9.517 -8.820 3.120 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -11.325 -9.505 5.508 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -10.689 -7.872 5.193 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -12.442 -8.126 5.370 1.00 10.72 H new ATOM 68 N GLN A 6 -12.907 -8.509 0.794 1.00 8.21 N ATOM 69 CA GLN A 6 -13.023 -8.862 -0.616 1.00 7.51 C ATOM 70 C GLN A 6 -13.888 -7.854 -1.365 1.00 6.86 C ATOM 71 O GLN A 6 -14.206 -8.052 -2.539 1.00 6.99 O ATOM 72 CB GLN A 6 -13.630 -10.257 -0.775 1.00 8.02 C ATOM 73 CG GLN A 6 -15.017 -10.385 -0.172 1.00 8.25 C ATOM 74 CD GLN A 6 -15.771 -11.589 -0.694 1.00 8.71 C ATOM 75 OE1 GLN A 6 -16.502 -11.499 -1.679 1.00 8.94 O ATOM 76 NE2 GLN A 6 -15.585 -12.728 -0.052 1.00 9.12 N ATOM 0 H GLN A 6 -13.629 -8.914 1.389 1.00 8.21 H new ATOM 0 HA GLN A 6 -12.018 -8.852 -1.038 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -13.679 -10.505 -1.835 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -12.970 -10.987 -0.307 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -14.932 -10.456 0.912 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -15.588 -9.482 -0.388 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -14.970 -12.761 0.761 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -16.056 -13.575 -0.369 1.00 9.12 H new ATOM 85 N THR A 7 -14.259 -6.775 -0.688 1.00 6.49 N ATOM 86 CA THR A 7 -15.154 -5.775 -1.259 1.00 6.18 C ATOM 87 C THR A 7 -14.567 -5.150 -2.527 1.00 5.42 C ATOM 88 O THR A 7 -15.297 -4.644 -3.381 1.00 5.59 O ATOM 89 CB THR A 7 -15.449 -4.666 -0.234 1.00 6.94 C ATOM 90 OG1 THR A 7 -15.655 -5.250 1.059 1.00 7.11 O ATOM 91 CG2 THR A 7 -16.680 -3.863 -0.633 1.00 7.53 C ATOM 0 H THR A 7 -13.952 -6.569 0.263 1.00 6.49 H new ATOM 0 HA THR A 7 -16.080 -6.285 -1.523 1.00 6.18 H new ATOM 0 HB THR A 7 -14.594 -3.990 -0.204 1.00 6.94 H new ATOM 0 HG1 THR A 7 -16.158 -6.086 0.964 1.00 7.11 H new ATOM 0 HG21 THR A 7 -16.864 -3.087 0.110 1.00 7.53 H new ATOM 0 HG22 THR A 7 -16.514 -3.402 -1.607 1.00 7.53 H new ATOM 0 HG23 THR A 7 -17.544 -4.525 -0.688 1.00 7.53 H new ATOM 99 N SER A 8 -13.237 -5.203 -2.632 1.00 4.98 N ATOM 100 CA SER A 8 -12.506 -4.693 -3.790 1.00 4.63 C ATOM 101 C SER A 8 -12.659 -3.180 -3.903 1.00 3.83 C ATOM 102 O SER A 8 -12.559 -2.612 -4.989 1.00 4.10 O ATOM 103 CB SER A 8 -12.985 -5.384 -5.071 1.00 5.29 C ATOM 104 OG SER A 8 -12.968 -6.797 -4.922 1.00 5.79 O ATOM 0 H SER A 8 -12.636 -5.603 -1.912 1.00 4.98 H new ATOM 0 HA SER A 8 -11.448 -4.916 -3.654 1.00 4.63 H new ATOM 0 HB2 SER A 8 -13.995 -5.052 -5.312 1.00 5.29 H new ATOM 0 HB3 SER A 8 -12.346 -5.095 -5.906 1.00 5.29 H new ATOM 0 HG SER A 8 -13.548 -7.054 -4.175 1.00 5.79 H new ATOM 110 N GLN A 9 -12.891 -2.538 -2.766 1.00 3.35 N ATOM 111 CA GLN A 9 -13.067 -1.096 -2.726 1.00 3.09 C ATOM 112 C GLN A 9 -11.719 -0.404 -2.871 1.00 2.31 C ATOM 113 O GLN A 9 -11.503 0.371 -3.805 1.00 2.73 O ATOM 114 CB GLN A 9 -13.743 -0.685 -1.417 1.00 3.84 C ATOM 115 CG GLN A 9 -14.096 0.791 -1.341 1.00 4.69 C ATOM 116 CD GLN A 9 -14.706 1.170 -0.007 1.00 5.61 C ATOM 117 OE1 GLN A 9 -15.920 1.101 0.178 1.00 6.18 O ATOM 118 NE2 GLN A 9 -13.869 1.565 0.938 1.00 6.12 N ATOM 0 H GLN A 9 -12.962 -2.996 -1.858 1.00 3.35 H new ATOM 0 HA GLN A 9 -13.706 -0.792 -3.555 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -14.652 -1.273 -1.289 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -13.083 -0.934 -0.586 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -13.198 1.386 -1.509 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -14.795 1.036 -2.140 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -12.868 1.609 0.747 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -14.225 1.825 1.858 1.00 6.12 H new ATOM 127 N LYS A 10 -10.814 -0.692 -1.946 1.00 1.81 N ATOM 128 CA LYS A 10 -9.466 -0.147 -1.996 1.00 1.63 C ATOM 129 C LYS A 10 -8.524 -0.946 -1.104 1.00 1.14 C ATOM 130 O LYS A 10 -8.001 -0.451 -0.103 1.00 1.76 O ATOM 131 CB LYS A 10 -9.459 1.340 -1.624 1.00 2.46 C ATOM 132 CG LYS A 10 -10.261 1.689 -0.377 1.00 3.20 C ATOM 133 CD LYS A 10 -10.274 3.191 -0.122 1.00 4.16 C ATOM 134 CE LYS A 10 -10.862 3.959 -1.298 1.00 4.95 C ATOM 135 NZ LYS A 10 -10.895 5.425 -1.053 1.00 5.78 N ATOM 0 H LYS A 10 -10.991 -1.303 -1.149 1.00 1.81 H new ATOM 0 HA LYS A 10 -9.105 -0.231 -3.021 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -8.427 1.659 -1.476 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -9.852 1.912 -2.464 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -11.284 1.329 -0.489 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -9.835 1.176 0.486 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -10.854 3.402 0.776 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -9.257 3.537 0.066 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -10.274 3.755 -2.193 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -11.873 3.602 -1.493 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -11.303 5.906 -1.880 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -11.477 5.624 -0.215 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -9.928 5.772 -0.893 1.00 5.78 H new ATOM 149 N SER A 11 -8.326 -2.196 -1.475 1.00 0.75 N ATOM 150 CA SER A 11 -7.395 -3.070 -0.781 1.00 0.74 C ATOM 151 C SER A 11 -6.043 -3.045 -1.490 1.00 0.56 C ATOM 152 O SER A 11 -5.863 -3.687 -2.527 1.00 0.73 O ATOM 153 CB SER A 11 -7.948 -4.496 -0.744 1.00 1.28 C ATOM 154 OG SER A 11 -9.264 -4.516 -0.212 1.00 1.89 O ATOM 0 H SER A 11 -8.803 -2.635 -2.263 1.00 0.75 H new ATOM 0 HA SER A 11 -7.265 -2.719 0.243 1.00 0.74 H new ATOM 0 HB2 SER A 11 -7.952 -4.915 -1.750 1.00 1.28 H new ATOM 0 HB3 SER A 11 -7.297 -5.127 -0.139 1.00 1.28 H new ATOM 0 HG SER A 11 -9.657 -5.404 -0.345 1.00 1.89 H new ATOM 160 N TYR A 12 -5.105 -2.281 -0.950 1.00 0.36 N ATOM 161 CA TYR A 12 -3.796 -2.151 -1.571 1.00 0.21 C ATOM 162 C TYR A 12 -2.810 -3.111 -0.930 1.00 0.17 C ATOM 163 O TYR A 12 -2.440 -2.941 0.228 1.00 0.22 O ATOM 164 CB TYR A 12 -3.265 -0.728 -1.420 1.00 0.26 C ATOM 165 CG TYR A 12 -4.256 0.343 -1.790 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.011 0.969 -0.810 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.435 0.730 -3.108 1.00 0.74 C ATOM 168 CE1 TYR A 12 -5.919 1.949 -1.131 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.344 1.714 -3.440 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.084 2.321 -2.447 1.00 0.43 C ATOM 171 OH TYR A 12 -6.989 3.302 -2.773 1.00 0.52 O ATOM 0 H TYR A 12 -5.224 -1.746 -0.090 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.905 -2.386 -2.630 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.952 -0.577 -0.387 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.377 -0.616 -2.042 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.883 0.681 0.223 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -3.856 0.255 -3.886 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.500 2.425 -0.355 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.475 2.007 -4.471 1.00 0.78 H new ATOM 0 HH TYR A 12 -6.981 3.445 -3.742 1.00 0.52 H new ATOM 181 N VAL A 13 -2.396 -4.116 -1.674 1.00 0.18 N ATOM 182 CA VAL A 13 -1.368 -5.026 -1.204 1.00 0.20 C ATOM 183 C VAL A 13 -0.086 -4.803 -1.984 1.00 0.19 C ATOM 184 O VAL A 13 -0.071 -4.925 -3.208 1.00 0.29 O ATOM 185 CB VAL A 13 -1.786 -6.503 -1.342 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.724 -7.421 -0.756 1.00 0.36 C ATOM 187 CG2 VAL A 13 -3.127 -6.745 -0.676 1.00 0.43 C ATOM 0 H VAL A 13 -2.754 -4.324 -2.606 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.214 -4.816 -0.146 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.885 -6.730 -2.404 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -1.040 -8.459 -0.864 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.218 -7.271 -1.284 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.588 -7.192 0.301 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.403 -7.794 -0.785 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -3.057 -6.496 0.383 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.885 -6.119 -1.147 1.00 0.43 H new ATOM 197 N CYS A 14 0.977 -4.450 -1.288 1.00 0.16 N ATOM 198 CA CYS A 14 2.274 -4.345 -1.924 1.00 0.22 C ATOM 199 C CYS A 14 2.806 -5.748 -2.200 1.00 0.23 C ATOM 200 O CYS A 14 3.015 -6.533 -1.273 1.00 0.21 O ATOM 201 CB CYS A 14 3.257 -3.558 -1.056 1.00 0.26 C ATOM 202 SG CYS A 14 4.897 -3.400 -1.793 1.00 0.59 S ATOM 0 H CYS A 14 0.969 -4.233 -0.291 1.00 0.16 H new ATOM 0 HA CYS A 14 2.165 -3.802 -2.863 1.00 0.22 H new ATOM 0 HB2 CYS A 14 2.852 -2.563 -0.872 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.348 -4.049 -0.087 1.00 0.26 H new ATOM 207 N PRO A 15 3.041 -6.069 -3.480 1.00 0.33 N ATOM 208 CA PRO A 15 3.369 -7.432 -3.920 1.00 0.42 C ATOM 209 C PRO A 15 4.667 -7.953 -3.318 1.00 0.45 C ATOM 210 O PRO A 15 4.849 -9.161 -3.151 1.00 0.57 O ATOM 211 CB PRO A 15 3.508 -7.297 -5.440 1.00 0.53 C ATOM 212 CG PRO A 15 3.779 -5.849 -5.674 1.00 0.61 C ATOM 213 CD PRO A 15 3.025 -5.119 -4.606 1.00 0.41 C ATOM 0 HA PRO A 15 2.607 -8.145 -3.605 1.00 0.42 H new ATOM 0 HB2 PRO A 15 4.320 -7.917 -5.819 1.00 0.53 H new ATOM 0 HB3 PRO A 15 2.599 -7.616 -5.950 1.00 0.53 H new ATOM 0 HG2 PRO A 15 4.846 -5.636 -5.615 1.00 0.61 H new ATOM 0 HG3 PRO A 15 3.447 -5.544 -6.666 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.506 -4.176 -4.345 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.008 -4.882 -4.920 1.00 0.41 H new ATOM 221 N ASN A 16 5.566 -7.041 -2.989 1.00 0.42 N ATOM 222 CA ASN A 16 6.878 -7.425 -2.500 1.00 0.51 C ATOM 223 C ASN A 16 6.900 -7.568 -0.984 1.00 0.41 C ATOM 224 O ASN A 16 7.490 -8.511 -0.456 1.00 0.56 O ATOM 225 CB ASN A 16 7.928 -6.411 -2.947 1.00 0.66 C ATOM 226 CG ASN A 16 9.330 -6.827 -2.541 1.00 0.85 C ATOM 227 OD1 ASN A 16 9.833 -6.427 -1.493 1.00 1.24 O ATOM 228 ND2 ASN A 16 9.972 -7.638 -3.369 1.00 1.05 N ATOM 0 H ASN A 16 5.412 -6.035 -3.051 1.00 0.42 H new ATOM 0 HA ASN A 16 7.113 -8.400 -2.927 1.00 0.51 H new ATOM 0 HB2 ASN A 16 7.883 -6.296 -4.030 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.699 -5.437 -2.514 1.00 0.66 H new ATOM 0 HD21 ASN A 16 10.917 -7.952 -3.146 1.00 1.05 H new ATOM 0 HD22 ASN A 16 9.522 -7.949 -4.230 1.00 1.05 H new ATOM 235 N CYS A 17 6.247 -6.651 -0.285 1.00 0.26 N ATOM 236 CA CYS A 17 6.343 -6.609 1.169 1.00 0.29 C ATOM 237 C CYS A 17 5.156 -7.296 1.846 1.00 0.24 C ATOM 238 O CYS A 17 5.199 -7.585 3.041 1.00 0.36 O ATOM 239 CB CYS A 17 6.439 -5.161 1.645 1.00 0.45 C ATOM 240 SG CYS A 17 7.569 -4.140 0.674 1.00 0.78 S ATOM 0 H CYS A 17 5.650 -5.932 -0.695 1.00 0.26 H new ATOM 0 HA CYS A 17 7.245 -7.153 1.450 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.446 -4.713 1.616 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.762 -5.152 2.686 1.00 0.45 H new ATOM 245 N GLY A 18 4.095 -7.547 1.084 1.00 0.18 N ATOM 246 CA GLY A 18 2.906 -8.167 1.648 1.00 0.22 C ATOM 247 C GLY A 18 2.124 -7.203 2.519 1.00 0.20 C ATOM 248 O GLY A 18 1.276 -7.611 3.316 1.00 0.30 O ATOM 0 H GLY A 18 4.036 -7.333 0.088 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.267 -8.527 0.842 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.195 -9.037 2.238 1.00 0.22 H new ATOM 252 N LYS A 19 2.417 -5.920 2.363 1.00 0.14 N ATOM 253 CA LYS A 19 1.828 -4.884 3.193 1.00 0.16 C ATOM 254 C LYS A 19 0.466 -4.479 2.641 1.00 0.16 C ATOM 255 O LYS A 19 0.345 -4.144 1.461 1.00 0.21 O ATOM 256 CB LYS A 19 2.764 -3.673 3.233 1.00 0.22 C ATOM 257 CG LYS A 19 2.795 -2.952 4.572 1.00 0.31 C ATOM 258 CD LYS A 19 3.401 -3.828 5.656 1.00 0.47 C ATOM 259 CE LYS A 19 3.627 -3.056 6.948 1.00 0.68 C ATOM 260 NZ LYS A 19 4.602 -1.945 6.772 1.00 1.61 N ATOM 0 H LYS A 19 3.068 -5.571 1.659 1.00 0.14 H new ATOM 0 HA LYS A 19 1.690 -5.267 4.204 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.774 -4.000 2.986 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.460 -2.967 2.460 1.00 0.22 H new ATOM 0 HG2 LYS A 19 3.373 -2.032 4.479 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.783 -2.665 4.857 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.742 -4.675 5.849 1.00 0.47 H new ATOM 0 HD3 LYS A 19 4.349 -4.235 5.306 1.00 0.47 H new ATOM 0 HE2 LYS A 19 2.678 -2.652 7.300 1.00 0.68 H new ATOM 0 HE3 LYS A 19 3.989 -3.737 7.718 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 5.244 -1.913 7.590 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 5.154 -2.102 5.905 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 4.090 -1.043 6.698 1.00 1.61 H new ATOM 274 N ILE A 20 -0.550 -4.519 3.493 1.00 0.16 N ATOM 275 CA ILE A 20 -1.912 -4.193 3.082 1.00 0.19 C ATOM 276 C ILE A 20 -2.327 -2.823 3.619 1.00 0.15 C ATOM 277 O ILE A 20 -2.313 -2.583 4.827 1.00 0.17 O ATOM 278 CB ILE A 20 -2.919 -5.283 3.545 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.370 -4.840 3.313 1.00 1.32 C ATOM 280 CG2 ILE A 20 -2.700 -5.643 5.008 1.00 1.42 C ATOM 281 CD1 ILE A 20 -4.757 -4.731 1.855 1.00 1.77 C ATOM 0 H ILE A 20 -0.458 -4.775 4.476 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.928 -4.160 1.993 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.738 -6.172 2.941 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -5.038 -5.549 3.803 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -4.524 -3.873 3.792 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.418 -6.407 5.306 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -1.688 -6.024 5.141 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -2.838 -4.756 5.626 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -5.797 -4.413 1.777 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -4.116 -4.000 1.362 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.637 -5.701 1.373 1.00 1.77 H new ATOM 293 N PHE A 21 -2.671 -1.923 2.711 1.00 0.15 N ATOM 294 CA PHE A 21 -3.068 -0.581 3.072 1.00 0.12 C ATOM 295 C PHE A 21 -4.513 -0.356 2.680 1.00 0.13 C ATOM 296 O PHE A 21 -5.005 -0.945 1.714 1.00 0.19 O ATOM 297 CB PHE A 21 -2.171 0.453 2.388 1.00 0.18 C ATOM 298 CG PHE A 21 -0.750 0.451 2.881 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.209 -0.344 2.277 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.370 1.260 3.939 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.516 -0.330 2.717 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.935 1.276 4.386 1.00 0.50 C ATOM 303 CZ PHE A 21 1.880 0.479 3.775 1.00 0.37 C ATOM 0 H PHE A 21 -2.681 -2.106 1.708 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.962 -0.463 4.150 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.173 0.267 1.314 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.596 1.445 2.540 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.070 -0.983 1.452 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.106 1.887 4.421 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.255 -0.952 2.234 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.216 1.911 5.213 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.902 0.488 4.123 1.00 0.37 H new ATOM 313 N ARG A 22 -5.189 0.482 3.435 1.00 0.13 N ATOM 314 CA ARG A 22 -6.578 0.781 3.171 1.00 0.17 C ATOM 315 C ARG A 22 -6.713 2.155 2.526 1.00 0.14 C ATOM 316 O ARG A 22 -7.772 2.515 2.015 1.00 0.24 O ATOM 317 CB ARG A 22 -7.368 0.722 4.475 1.00 0.27 C ATOM 318 CG ARG A 22 -8.864 0.646 4.269 1.00 0.39 C ATOM 319 CD ARG A 22 -9.592 0.401 5.580 1.00 0.57 C ATOM 320 NE ARG A 22 -9.365 1.469 6.553 1.00 1.38 N ATOM 321 CZ ARG A 22 -9.227 1.263 7.864 1.00 1.88 C ATOM 322 NH1 ARG A 22 -9.249 0.027 8.349 1.00 1.79 N ATOM 323 NH2 ARG A 22 -9.062 2.292 8.686 1.00 2.85 N ATOM 0 H ARG A 22 -4.796 0.970 4.240 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.978 0.041 2.478 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.043 -0.146 5.049 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.135 1.604 5.072 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.219 1.575 3.822 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.096 -0.155 3.567 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -10.661 0.310 5.387 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -9.263 -0.548 6.003 1.00 0.57 H new ATOM 0 HE ARG A 22 -9.309 2.428 6.209 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -9.371 -0.766 7.719 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -9.143 -0.129 9.351 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -9.041 3.242 8.316 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -8.957 2.133 9.688 1.00 2.85 H new ATOM 337 N TRP A 23 -5.626 2.917 2.554 1.00 0.13 N ATOM 338 CA TRP A 23 -5.622 4.265 2.001 1.00 0.14 C ATOM 339 C TRP A 23 -4.483 4.414 1.002 1.00 0.12 C ATOM 340 O TRP A 23 -3.398 3.863 1.187 1.00 0.15 O ATOM 341 CB TRP A 23 -5.468 5.299 3.115 1.00 0.20 C ATOM 342 CG TRP A 23 -6.338 5.027 4.301 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.925 4.627 5.536 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.765 5.114 4.358 1.00 0.35 C ATOM 345 NE1 TRP A 23 -7.009 4.463 6.364 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.150 4.759 5.661 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.755 5.461 3.433 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.484 4.739 6.061 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -10.075 5.442 3.834 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.429 5.084 5.136 1.00 0.59 C ATOM 0 H TRP A 23 -4.735 2.623 2.954 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.572 4.434 1.493 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.427 5.325 3.436 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.704 6.287 2.719 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.897 4.463 5.822 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.972 4.170 7.340 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.491 5.739 2.423 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.762 4.461 7.067 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.848 5.709 3.128 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.471 5.080 5.418 1.00 0.59 H new ATOM 361 N ARG A 24 -4.749 5.153 -0.062 1.00 0.16 N ATOM 362 CA ARG A 24 -3.800 5.312 -1.152 1.00 0.20 C ATOM 363 C ARG A 24 -2.625 6.210 -0.764 1.00 0.16 C ATOM 364 O ARG A 24 -1.500 5.979 -1.197 1.00 0.18 O ATOM 365 CB ARG A 24 -4.515 5.872 -2.380 1.00 0.33 C ATOM 366 CG ARG A 24 -3.655 5.917 -3.626 1.00 0.99 C ATOM 367 CD ARG A 24 -4.466 6.341 -4.837 1.00 1.17 C ATOM 368 NE ARG A 24 -3.662 6.324 -6.056 1.00 1.84 N ATOM 369 CZ ARG A 24 -3.988 5.650 -7.157 1.00 2.36 C ATOM 370 NH1 ARG A 24 -5.119 4.952 -7.214 1.00 2.35 N ATOM 371 NH2 ARG A 24 -3.177 5.666 -8.202 1.00 3.34 N ATOM 0 H ARG A 24 -5.625 5.658 -0.195 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.390 4.329 -1.384 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.398 5.265 -2.582 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -4.865 6.880 -2.156 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -2.829 6.613 -3.476 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.216 4.935 -3.804 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.320 5.674 -4.955 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -4.863 7.343 -4.677 1.00 1.17 H new ATOM 0 HE ARG A 24 -2.796 6.863 -6.064 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -5.746 4.930 -6.410 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -5.360 4.439 -8.062 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -2.305 6.194 -8.163 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -3.424 5.151 -9.047 1.00 3.34 H new ATOM 385 N VAL A 25 -2.884 7.224 0.058 1.00 0.17 N ATOM 386 CA VAL A 25 -1.853 8.202 0.414 1.00 0.20 C ATOM 387 C VAL A 25 -0.673 7.549 1.137 1.00 0.17 C ATOM 388 O VAL A 25 0.487 7.755 0.768 1.00 0.20 O ATOM 389 CB VAL A 25 -2.422 9.359 1.272 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.271 10.286 0.417 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.238 8.832 2.447 1.00 0.47 C ATOM 0 H VAL A 25 -3.793 7.392 0.489 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.493 8.619 -0.527 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.578 9.920 1.674 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.663 11.094 1.035 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.660 10.705 -0.382 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.099 9.725 -0.016 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.622 9.670 3.028 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.071 8.237 2.073 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.604 8.211 3.081 1.00 0.47 H new ATOM 401 N ASN A 26 -0.971 6.746 2.149 1.00 0.13 N ATOM 402 CA ASN A 26 0.065 6.051 2.904 1.00 0.14 C ATOM 403 C ASN A 26 0.630 4.881 2.102 1.00 0.11 C ATOM 404 O ASN A 26 1.786 4.498 2.281 1.00 0.14 O ATOM 405 CB ASN A 26 -0.477 5.562 4.251 1.00 0.18 C ATOM 406 CG ASN A 26 -1.903 5.076 4.165 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.834 5.797 4.518 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.089 3.882 3.642 1.00 0.24 N ATOM 0 H ASN A 26 -1.922 6.559 2.467 1.00 0.13 H new ATOM 0 HA ASN A 26 0.872 6.759 3.094 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.156 4.755 4.621 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.417 6.372 4.978 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -3.035 3.522 3.516 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.287 3.317 3.363 1.00 0.24 H new ATOM 415 N PHE A 27 -0.196 4.306 1.235 1.00 0.11 N ATOM 416 CA PHE A 27 0.259 3.268 0.310 1.00 0.10 C ATOM 417 C PHE A 27 1.361 3.803 -0.597 1.00 0.10 C ATOM 418 O PHE A 27 2.423 3.196 -0.724 1.00 0.12 O ATOM 419 CB PHE A 27 -0.900 2.758 -0.546 1.00 0.12 C ATOM 420 CG PHE A 27 -0.500 1.643 -1.465 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.074 0.436 -0.945 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.545 1.797 -2.842 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.302 -0.599 -1.771 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.169 0.763 -3.676 1.00 0.60 C ATOM 425 CZ PHE A 27 0.255 -0.437 -3.137 1.00 0.20 C ATOM 0 H PHE A 27 -1.185 4.540 1.151 1.00 0.11 H new ATOM 0 HA PHE A 27 0.652 2.443 0.904 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.703 2.414 0.106 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.300 3.583 -1.136 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.035 0.302 0.126 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.877 2.733 -3.266 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.633 -1.536 -1.348 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.206 0.892 -4.748 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.549 -1.247 -3.787 1.00 0.20 H new ATOM 435 N ILE A 28 1.108 4.954 -1.210 1.00 0.10 N ATOM 436 CA ILE A 28 2.087 5.580 -2.088 1.00 0.13 C ATOM 437 C ILE A 28 3.336 5.964 -1.301 1.00 0.15 C ATOM 438 O ILE A 28 4.451 5.883 -1.809 1.00 0.20 O ATOM 439 CB ILE A 28 1.501 6.825 -2.797 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.293 6.432 -3.656 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.557 7.517 -3.650 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.570 5.304 -4.632 1.00 0.22 C ATOM 0 H ILE A 28 0.234 5.471 -1.115 1.00 0.10 H new ATOM 0 HA ILE A 28 2.356 4.853 -2.855 1.00 0.13 H new ATOM 0 HB ILE A 28 1.172 7.527 -2.031 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.526 6.138 -3.000 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.043 7.306 -4.213 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.118 8.388 -4.137 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.386 7.834 -3.017 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.924 6.825 -4.408 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.333 5.086 -5.202 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.366 5.601 -5.314 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.876 4.414 -4.082 1.00 0.22 H new ATOM 454 N ARG A 29 3.135 6.340 -0.042 1.00 0.14 N ATOM 455 CA ARG A 29 4.239 6.658 0.857 1.00 0.18 C ATOM 456 C ARG A 29 5.158 5.446 1.002 1.00 0.15 C ATOM 457 O ARG A 29 6.383 5.562 0.935 1.00 0.19 O ATOM 458 CB ARG A 29 3.692 7.060 2.228 1.00 0.23 C ATOM 459 CG ARG A 29 4.751 7.584 3.184 1.00 0.35 C ATOM 460 CD ARG A 29 4.210 7.710 4.599 1.00 1.04 C ATOM 461 NE ARG A 29 3.039 8.582 4.673 1.00 1.81 N ATOM 462 CZ ARG A 29 2.192 8.603 5.701 1.00 2.64 C ATOM 463 NH1 ARG A 29 2.376 7.793 6.737 1.00 2.92 N ATOM 464 NH2 ARG A 29 1.159 9.435 5.691 1.00 3.61 N ATOM 0 H ARG A 29 2.211 6.432 0.381 1.00 0.14 H new ATOM 0 HA ARG A 29 4.808 7.489 0.441 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.928 7.825 2.093 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.203 6.197 2.680 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.610 6.913 3.180 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.104 8.556 2.840 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.947 6.721 4.974 1.00 1.04 H new ATOM 0 HD3 ARG A 29 4.992 8.100 5.250 1.00 1.04 H new ATOM 0 HE ARG A 29 2.860 9.212 3.891 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.169 7.151 6.748 1.00 2.92 H new ATOM 0 HH12 ARG A 29 1.725 7.813 7.522 1.00 2.92 H new ATOM 0 HH21 ARG A 29 1.014 10.058 4.897 1.00 3.61 H new ATOM 0 HH22 ARG A 29 0.510 9.452 6.478 1.00 3.61 H new ATOM 478 N HIS A 30 4.543 4.283 1.185 1.00 0.13 N ATOM 479 CA HIS A 30 5.266 3.019 1.267 1.00 0.15 C ATOM 480 C HIS A 30 5.967 2.728 -0.050 1.00 0.19 C ATOM 481 O HIS A 30 7.143 2.383 -0.073 1.00 0.29 O ATOM 482 CB HIS A 30 4.286 1.892 1.620 1.00 0.21 C ATOM 483 CG HIS A 30 4.844 0.496 1.556 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.934 0.055 2.271 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.378 -0.588 0.883 1.00 0.33 C ATOM 486 CE1 HIS A 30 6.090 -1.256 2.013 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.169 -1.695 1.178 1.00 0.43 N ATOM 0 H HIS A 30 3.532 4.190 1.280 1.00 0.13 H new ATOM 0 HA HIS A 30 6.024 3.086 2.047 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.909 2.066 2.628 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.432 1.953 0.945 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.525 -0.591 0.221 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.871 -1.871 2.436 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.059 -2.645 0.823 1.00 0.43 H new ATOM 495 N LEU A 31 5.240 2.901 -1.143 1.00 0.18 N ATOM 496 CA LEU A 31 5.763 2.630 -2.475 1.00 0.27 C ATOM 497 C LEU A 31 6.900 3.579 -2.853 1.00 0.33 C ATOM 498 O LEU A 31 7.724 3.248 -3.701 1.00 0.43 O ATOM 499 CB LEU A 31 4.638 2.683 -3.510 1.00 0.31 C ATOM 500 CG LEU A 31 3.972 1.335 -3.824 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.922 0.442 -4.602 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.523 0.631 -2.549 1.00 0.28 C ATOM 0 H LEU A 31 4.275 3.232 -1.133 1.00 0.18 H new ATOM 0 HA LEU A 31 6.182 1.624 -2.464 1.00 0.27 H new ATOM 0 HB2 LEU A 31 3.873 3.374 -3.156 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.037 3.097 -4.436 1.00 0.31 H new ATOM 0 HG LEU A 31 3.090 1.534 -4.433 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.434 -0.509 -4.816 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.194 0.929 -5.538 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.820 0.264 -4.011 1.00 0.49 H new ATOM 0 HD21 LEU A 31 3.055 -0.320 -2.804 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.387 0.451 -1.909 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.805 1.258 -2.021 1.00 0.28 H new ATOM 514 N ARG A 32 6.945 4.756 -2.235 1.00 0.35 N ATOM 515 CA ARG A 32 8.057 5.682 -2.451 1.00 0.51 C ATOM 516 C ARG A 32 9.383 5.021 -2.077 1.00 0.67 C ATOM 517 O ARG A 32 10.395 5.212 -2.749 1.00 0.85 O ATOM 518 CB ARG A 32 7.873 6.970 -1.642 1.00 0.64 C ATOM 519 CG ARG A 32 6.691 7.834 -2.071 1.00 1.23 C ATOM 520 CD ARG A 32 6.832 8.341 -3.501 1.00 1.57 C ATOM 521 NE ARG A 32 6.593 7.294 -4.498 1.00 2.21 N ATOM 522 CZ ARG A 32 7.205 7.241 -5.681 1.00 3.03 C ATOM 523 NH1 ARG A 32 8.063 8.189 -6.033 1.00 3.30 N ATOM 524 NH2 ARG A 32 6.944 6.249 -6.523 1.00 4.00 N ATOM 0 H ARG A 32 6.233 5.091 -1.586 1.00 0.35 H new ATOM 0 HA ARG A 32 8.071 5.941 -3.510 1.00 0.51 H new ATOM 0 HB2 ARG A 32 7.750 6.708 -0.591 1.00 0.64 H new ATOM 0 HB3 ARG A 32 8.784 7.563 -1.718 1.00 0.64 H new ATOM 0 HG2 ARG A 32 5.771 7.256 -1.982 1.00 1.23 H new ATOM 0 HG3 ARG A 32 6.601 8.684 -1.394 1.00 1.23 H new ATOM 0 HD2 ARG A 32 6.130 9.159 -3.663 1.00 1.57 H new ATOM 0 HD3 ARG A 32 7.833 8.748 -3.641 1.00 1.57 H new ATOM 0 HE ARG A 32 5.918 6.563 -4.273 1.00 2.21 H new ATOM 0 HH11 ARG A 32 8.257 8.963 -5.397 1.00 3.30 H new ATOM 0 HH12 ARG A 32 8.529 8.144 -6.939 1.00 3.30 H new ATOM 0 HH21 ARG A 32 6.274 5.525 -6.266 1.00 4.00 H new ATOM 0 HH22 ARG A 32 7.414 6.211 -7.428 1.00 4.00 H new ATOM 538 N SER A 33 9.366 4.238 -1.007 1.00 0.72 N ATOM 539 CA SER A 33 10.548 3.499 -0.581 1.00 0.97 C ATOM 540 C SER A 33 10.487 2.065 -1.110 1.00 1.08 C ATOM 541 O SER A 33 11.513 1.397 -1.256 1.00 1.61 O ATOM 542 CB SER A 33 10.651 3.501 0.948 1.00 1.08 C ATOM 543 OG SER A 33 11.850 2.887 1.391 1.00 1.67 O ATOM 0 H SER A 33 8.546 4.098 -0.417 1.00 0.72 H new ATOM 0 HA SER A 33 11.435 3.985 -0.988 1.00 0.97 H new ATOM 0 HB2 SER A 33 10.610 4.527 1.315 1.00 1.08 H new ATOM 0 HB3 SER A 33 9.795 2.976 1.372 1.00 1.08 H new ATOM 0 HG SER A 33 11.885 2.906 2.370 1.00 1.67 H new ATOM 549 N ARG A 34 9.266 1.622 -1.407 1.00 1.04 N ATOM 550 CA ARG A 34 8.992 0.279 -1.918 1.00 1.27 C ATOM 551 C ARG A 34 9.200 -0.777 -0.840 1.00 1.81 C ATOM 552 O ARG A 34 8.238 -1.222 -0.191 1.00 2.50 O ATOM 553 CB ARG A 34 9.861 -0.048 -3.138 1.00 1.17 C ATOM 554 CG ARG A 34 9.532 0.766 -4.373 1.00 1.32 C ATOM 555 CD ARG A 34 10.660 0.690 -5.387 1.00 1.95 C ATOM 556 NE ARG A 34 11.901 1.243 -4.848 1.00 2.60 N ATOM 557 CZ ARG A 34 13.103 1.048 -5.384 1.00 3.38 C ATOM 558 NH1 ARG A 34 13.241 0.280 -6.459 1.00 3.63 N ATOM 559 NH2 ARG A 34 14.171 1.614 -4.835 1.00 4.29 N ATOM 0 H ARG A 34 8.428 2.193 -1.298 1.00 1.04 H new ATOM 0 HA ARG A 34 7.946 0.265 -2.225 1.00 1.27 H new ATOM 0 HB2 ARG A 34 10.907 0.114 -2.878 1.00 1.17 H new ATOM 0 HB3 ARG A 34 9.751 -1.106 -3.375 1.00 1.17 H new ATOM 0 HG2 ARG A 34 8.609 0.398 -4.821 1.00 1.32 H new ATOM 0 HG3 ARG A 34 9.358 1.805 -4.093 1.00 1.32 H new ATOM 0 HD2 ARG A 34 10.819 -0.348 -5.679 1.00 1.95 H new ATOM 0 HD3 ARG A 34 10.378 1.235 -6.288 1.00 1.95 H new ATOM 0 HE ARG A 34 11.842 1.816 -4.006 1.00 2.60 H new ATOM 0 HH11 ARG A 34 12.423 -0.163 -6.877 1.00 3.63 H new ATOM 0 HH12 ARG A 34 14.165 0.134 -6.866 1.00 3.63 H new ATOM 0 HH21 ARG A 34 14.069 2.197 -4.004 1.00 4.29 H new ATOM 0 HH22 ARG A 34 15.094 1.466 -5.244 1.00 4.29 H new ATOM 573 N ARG A 35 10.451 -1.158 -0.646 1.00 2.21 N ATOM 574 CA ARG A 35 10.806 -2.275 0.208 1.00 2.88 C ATOM 575 C ARG A 35 11.309 -1.780 1.558 1.00 3.25 C ATOM 576 O ARG A 35 12.179 -0.909 1.626 1.00 3.87 O ATOM 577 CB ARG A 35 11.876 -3.111 -0.495 1.00 3.70 C ATOM 578 CG ARG A 35 12.243 -4.393 0.222 1.00 4.47 C ATOM 579 CD ARG A 35 13.166 -5.246 -0.632 1.00 5.37 C ATOM 580 NE ARG A 35 12.517 -5.665 -1.873 1.00 6.07 N ATOM 581 CZ ARG A 35 13.159 -5.876 -3.024 1.00 7.01 C ATOM 582 NH1 ARG A 35 14.475 -5.724 -3.094 1.00 7.39 N ATOM 583 NH2 ARG A 35 12.482 -6.236 -4.107 1.00 7.82 N ATOM 0 H ARG A 35 11.252 -0.698 -1.079 1.00 2.21 H new ATOM 0 HA ARG A 35 9.925 -2.890 0.390 1.00 2.88 H new ATOM 0 HB2 ARG A 35 11.526 -3.358 -1.497 1.00 3.70 H new ATOM 0 HB3 ARG A 35 12.774 -2.505 -0.611 1.00 3.70 H new ATOM 0 HG2 ARG A 35 12.730 -4.159 1.169 1.00 4.47 H new ATOM 0 HG3 ARG A 35 11.339 -4.954 0.459 1.00 4.47 H new ATOM 0 HD2 ARG A 35 14.070 -4.683 -0.866 1.00 5.37 H new ATOM 0 HD3 ARG A 35 13.475 -6.126 -0.067 1.00 5.37 H new ATOM 0 HE ARG A 35 11.507 -5.805 -1.858 1.00 6.07 H new ATOM 0 HH11 ARG A 35 15.001 -5.445 -2.266 1.00 7.39 H new ATOM 0 HH12 ARG A 35 14.961 -5.886 -3.976 1.00 7.39 H new ATOM 0 HH21 ARG A 35 11.470 -6.352 -4.061 1.00 7.82 H new ATOM 0 HH22 ARG A 35 12.974 -6.397 -4.986 1.00 7.82 H new ATOM 597 N GLU A 36 10.757 -2.340 2.625 1.00 3.49 N ATOM 598 CA GLU A 36 11.082 -1.907 3.977 1.00 4.47 C ATOM 599 C GLU A 36 12.318 -2.623 4.492 1.00 5.10 C ATOM 600 O GLU A 36 13.183 -2.017 5.124 1.00 5.78 O ATOM 601 CB GLU A 36 9.913 -2.181 4.919 1.00 5.02 C ATOM 602 CG GLU A 36 8.595 -1.629 4.418 1.00 4.91 C ATOM 603 CD GLU A 36 7.461 -1.848 5.394 1.00 5.70 C ATOM 604 OE1 GLU A 36 6.767 -2.877 5.276 1.00 6.08 O ATOM 605 OE2 GLU A 36 7.259 -1.005 6.292 1.00 6.23 O ATOM 0 H GLU A 36 10.078 -3.100 2.580 1.00 3.49 H new ATOM 0 HA GLU A 36 11.280 -0.836 3.945 1.00 4.47 H new ATOM 0 HB2 GLU A 36 9.817 -3.257 5.063 1.00 5.02 H new ATOM 0 HB3 GLU A 36 10.133 -1.747 5.895 1.00 5.02 H new ATOM 0 HG2 GLU A 36 8.703 -0.561 4.226 1.00 4.91 H new ATOM 0 HG3 GLU A 36 8.346 -2.100 3.467 1.00 4.91 H new ATOM 612 N GLN A 37 12.396 -3.918 4.223 1.00 5.24 N ATOM 613 CA GLN A 37 13.505 -4.719 4.710 1.00 6.13 C ATOM 614 C GLN A 37 14.295 -5.291 3.552 1.00 6.51 C ATOM 615 O GLN A 37 13.733 -5.737 2.552 1.00 6.82 O ATOM 616 CB GLN A 37 13.012 -5.868 5.580 1.00 6.67 C ATOM 617 CG GLN A 37 11.867 -5.500 6.508 1.00 6.99 C ATOM 618 CD GLN A 37 11.397 -6.674 7.339 1.00 7.67 C ATOM 619 OE1 GLN A 37 11.895 -6.909 8.438 1.00 8.07 O ATOM 620 NE2 GLN A 37 10.436 -7.419 6.821 1.00 8.10 N ATOM 0 H GLN A 37 11.708 -4.433 3.673 1.00 5.24 H new ATOM 0 HA GLN A 37 14.142 -4.065 5.306 1.00 6.13 H new ATOM 0 HB2 GLN A 37 12.693 -6.686 4.935 1.00 6.67 H new ATOM 0 HB3 GLN A 37 13.844 -6.239 6.178 1.00 6.67 H new ATOM 0 HG2 GLN A 37 12.184 -4.694 7.170 1.00 6.99 H new ATOM 0 HG3 GLN A 37 11.033 -5.119 5.918 1.00 6.99 H new ATOM 0 HE21 GLN A 37 10.050 -7.189 5.905 1.00 8.10 H new ATOM 0 HE22 GLN A 37 10.080 -8.224 7.337 1.00 8.10 H new ATOM 629 N LYS A 38 15.597 -5.286 3.705 1.00 6.85 N ATOM 630 CA LYS A 38 16.493 -5.831 2.702 1.00 7.56 C ATOM 631 C LYS A 38 16.895 -7.269 3.053 1.00 8.08 C ATOM 632 O LYS A 38 16.926 -8.126 2.170 1.00 8.39 O ATOM 633 CB LYS A 38 17.727 -4.937 2.531 1.00 8.06 C ATOM 634 CG LYS A 38 18.658 -5.387 1.417 1.00 8.44 C ATOM 635 CD LYS A 38 19.787 -4.392 1.185 1.00 9.02 C ATOM 636 CE LYS A 38 19.273 -3.058 0.654 1.00 9.65 C ATOM 637 NZ LYS A 38 18.591 -3.198 -0.663 1.00 10.19 N ATOM 0 H LYS A 38 16.069 -4.906 4.525 1.00 6.85 H new ATOM 0 HA LYS A 38 15.964 -5.856 1.750 1.00 7.56 H new ATOM 0 HB2 LYS A 38 17.400 -3.917 2.330 1.00 8.06 H new ATOM 0 HB3 LYS A 38 18.281 -4.915 3.469 1.00 8.06 H new ATOM 0 HG2 LYS A 38 19.078 -6.361 1.666 1.00 8.44 H new ATOM 0 HG3 LYS A 38 18.089 -5.512 0.496 1.00 8.44 H new ATOM 0 HD2 LYS A 38 20.323 -4.228 2.120 1.00 9.02 H new ATOM 0 HD3 LYS A 38 20.501 -4.813 0.477 1.00 9.02 H new ATOM 0 HE2 LYS A 38 18.580 -2.625 1.375 1.00 9.65 H new ATOM 0 HE3 LYS A 38 20.107 -2.363 0.557 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 18.456 -2.257 -1.086 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 19.175 -3.781 -1.296 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 17.666 -3.653 -0.528 1.00 10.19 H new ATOM 651 N PRO A 39 17.223 -7.573 4.333 1.00 8.48 N ATOM 652 CA PRO A 39 17.462 -8.952 4.758 1.00 9.26 C ATOM 653 C PRO A 39 16.171 -9.763 4.775 1.00 9.99 C ATOM 654 O PRO A 39 15.094 -9.227 5.048 1.00 10.40 O ATOM 655 CB PRO A 39 18.021 -8.821 6.184 1.00 9.76 C ATOM 656 CG PRO A 39 18.363 -7.380 6.346 1.00 9.30 C ATOM 657 CD PRO A 39 17.421 -6.633 5.452 1.00 8.53 C ATOM 0 HA PRO A 39 18.139 -9.471 4.079 1.00 9.26 H new ATOM 0 HB2 PRO A 39 17.285 -9.136 6.924 1.00 9.76 H new ATOM 0 HB3 PRO A 39 18.900 -9.451 6.320 1.00 9.76 H new ATOM 0 HG2 PRO A 39 18.249 -7.066 7.383 1.00 9.30 H new ATOM 0 HG3 PRO A 39 19.400 -7.191 6.067 1.00 9.30 H new ATOM 0 HD2 PRO A 39 16.483 -6.400 5.956 1.00 8.53 H new ATOM 0 HD3 PRO A 39 17.846 -5.687 5.116 1.00 8.53 H new ATOM 665 N HIS A 40 16.279 -11.052 4.488 1.00 10.38 N ATOM 666 CA HIS A 40 15.117 -11.938 4.499 1.00 11.26 C ATOM 667 C HIS A 40 14.779 -12.367 5.927 1.00 12.05 C ATOM 668 O HIS A 40 14.784 -13.554 6.254 1.00 12.77 O ATOM 669 CB HIS A 40 15.347 -13.168 3.599 1.00 11.61 C ATOM 670 CG HIS A 40 16.663 -13.872 3.806 1.00 11.82 C ATOM 671 ND1 HIS A 40 17.066 -14.396 5.017 1.00 12.20 N ATOM 672 CD2 HIS A 40 17.669 -14.135 2.938 1.00 11.94 C ATOM 673 CE1 HIS A 40 18.261 -14.942 4.883 1.00 12.51 C ATOM 674 NE2 HIS A 40 18.649 -14.800 3.632 1.00 12.36 N ATOM 0 H HIS A 40 17.157 -11.510 4.244 1.00 10.38 H new ATOM 0 HA HIS A 40 14.269 -11.384 4.097 1.00 11.26 H new ATOM 0 HB2 HIS A 40 14.540 -13.881 3.770 1.00 11.61 H new ATOM 0 HB3 HIS A 40 15.280 -12.855 2.557 1.00 11.61 H new ATOM 0 HD1 HIS A 40 16.525 -14.366 5.881 1.00 12.20 H new ATOM 0 HD2 HIS A 40 17.695 -13.870 1.891 1.00 11.94 H new ATOM 0 HE1 HIS A 40 18.826 -15.424 5.667 1.00 12.51 H new ATOM 683 N LYS A 41 14.487 -11.387 6.769 1.00 12.07 N ATOM 684 CA LYS A 41 14.182 -11.639 8.168 1.00 12.96 C ATOM 685 C LYS A 41 12.772 -12.199 8.304 1.00 13.36 C ATOM 686 O LYS A 41 12.629 -13.435 8.420 1.00 13.65 O ATOM 687 CB LYS A 41 14.328 -10.349 8.981 1.00 13.23 C ATOM 688 CG LYS A 41 14.145 -10.546 10.479 1.00 13.79 C ATOM 689 CD LYS A 41 14.346 -9.247 11.249 1.00 14.17 C ATOM 690 CE LYS A 41 13.273 -8.221 10.921 1.00 14.54 C ATOM 691 NZ LYS A 41 13.447 -6.967 11.703 1.00 14.94 N ATOM 692 OXT LYS A 41 11.809 -11.404 8.274 1.00 13.53 O ATOM 0 H LYS A 41 14.455 -10.403 6.504 1.00 12.07 H new ATOM 0 HA LYS A 41 14.886 -12.374 8.557 1.00 12.96 H new ATOM 0 HB2 LYS A 41 15.315 -9.924 8.797 1.00 13.23 H new ATOM 0 HB3 LYS A 41 13.597 -9.622 8.627 1.00 13.23 H new ATOM 0 HG2 LYS A 41 13.145 -10.934 10.675 1.00 13.79 H new ATOM 0 HG3 LYS A 41 14.853 -11.294 10.836 1.00 13.79 H new ATOM 0 HD2 LYS A 41 14.335 -9.454 12.319 1.00 14.17 H new ATOM 0 HD3 LYS A 41 15.327 -8.834 11.014 1.00 14.17 H new ATOM 0 HE2 LYS A 41 13.303 -7.992 9.856 1.00 14.54 H new ATOM 0 HE3 LYS A 41 12.290 -8.645 11.128 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 12.696 -6.293 11.451 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 13.393 -7.181 12.719 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 14.374 -6.549 11.487 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.348 -2.432 -0.278 1.00 0.60 ZN