USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 317 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 161:sc= -0.216 (180deg=-1.12) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -2.81! K(o=-2.8!,f=-1.5) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot -170:sc= 0 USER MOD Single : B 27 HIS : no HD1:sc= -0.98 X(o=-0.98,f=-0.76) USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.370 7.699 -6.377 1.00 1.61 N ATOM 2 CA LYS A 1 -23.265 9.131 -5.977 1.00 0.97 C ATOM 3 C LYS A 1 -22.837 9.959 -7.199 1.00 0.57 C ATOM 4 O LYS A 1 -23.512 10.887 -7.597 1.00 1.10 O ATOM 5 CB LYS A 1 -22.230 9.261 -4.831 1.00 1.90 C ATOM 6 CG LYS A 1 -22.939 9.428 -3.474 1.00 1.99 C ATOM 7 CD LYS A 1 -23.347 10.893 -3.277 1.00 2.41 C ATOM 8 CE LYS A 1 -23.973 11.068 -1.892 1.00 3.14 C ATOM 9 NZ LYS A 1 -23.052 10.517 -0.857 1.00 3.88 N ATOM 0 H1 LYS A 1 -23.659 7.130 -5.556 1.00 1.61 H new ATOM 0 H2 LYS A 1 -24.077 7.601 -7.133 1.00 1.61 H new ATOM 0 H3 LYS A 1 -22.447 7.366 -6.721 1.00 1.61 H new ATOM 0 HA LYS A 1 -24.226 9.502 -5.621 1.00 0.97 H new ATOM 0 HB2 LYS A 1 -21.593 8.377 -4.808 1.00 1.90 H new ATOM 0 HB3 LYS A 1 -21.581 10.117 -5.016 1.00 1.90 H new ATOM 0 HG2 LYS A 1 -23.820 8.787 -3.432 1.00 1.99 H new ATOM 0 HG3 LYS A 1 -22.277 9.114 -2.667 1.00 1.99 H new ATOM 0 HD2 LYS A 1 -22.476 11.541 -3.378 1.00 2.41 H new ATOM 0 HD3 LYS A 1 -24.057 11.191 -4.049 1.00 2.41 H new ATOM 0 HE2 LYS A 1 -24.165 12.123 -1.699 1.00 3.14 H new ATOM 0 HE3 LYS A 1 -24.934 10.556 -1.848 1.00 3.14 H new ATOM 0 HZ1 LYS A 1 -23.302 10.908 0.074 1.00 3.88 H new ATOM 0 HZ2 LYS A 1 -23.138 9.481 -0.832 1.00 3.88 H new ATOM 0 HZ3 LYS A 1 -22.072 10.778 -1.090 1.00 3.88 H new ATOM 25 N VAL A 2 -21.728 9.622 -7.801 1.00 0.65 N ATOM 26 CA VAL A 2 -21.271 10.382 -9.001 1.00 0.45 C ATOM 27 C VAL A 2 -20.045 9.683 -9.597 1.00 0.47 C ATOM 28 O VAL A 2 -20.161 8.654 -10.233 1.00 0.88 O ATOM 29 CB VAL A 2 -20.947 11.840 -8.607 1.00 0.73 C ATOM 30 CG1 VAL A 2 -20.166 11.875 -7.279 1.00 1.03 C ATOM 31 CG2 VAL A 2 -20.143 12.557 -9.731 1.00 1.00 C ATOM 0 H VAL A 2 -21.120 8.855 -7.515 1.00 0.65 H new ATOM 0 HA VAL A 2 -22.060 10.406 -9.753 1.00 0.45 H new ATOM 0 HB VAL A 2 -21.888 12.373 -8.474 1.00 0.73 H new ATOM 0 HG11 VAL A 2 -19.945 12.909 -7.014 1.00 1.03 H new ATOM 0 HG12 VAL A 2 -20.766 11.419 -6.492 1.00 1.03 H new ATOM 0 HG13 VAL A 2 -19.234 11.322 -7.391 1.00 1.03 H new ATOM 0 HG21 VAL A 2 -19.928 13.582 -9.428 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -19.207 12.026 -9.904 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -20.730 12.566 -10.649 1.00 1.00 H new ATOM 41 N GLY A 3 -18.876 10.219 -9.401 1.00 0.41 N ATOM 42 CA GLY A 3 -17.663 9.568 -9.960 1.00 0.54 C ATOM 43 C GLY A 3 -17.536 8.162 -9.376 1.00 0.41 C ATOM 44 O GLY A 3 -17.007 7.265 -9.998 1.00 0.45 O ATOM 0 H GLY A 3 -18.708 11.079 -8.879 1.00 0.41 H new ATOM 0 HA2 GLY A 3 -17.730 9.519 -11.047 1.00 0.54 H new ATOM 0 HA3 GLY A 3 -16.777 10.156 -9.721 1.00 0.54 H new ATOM 48 N PHE A 4 -18.024 7.962 -8.183 1.00 0.38 N ATOM 49 CA PHE A 4 -17.932 6.610 -7.561 1.00 0.44 C ATOM 50 C PHE A 4 -18.421 5.559 -8.555 1.00 0.47 C ATOM 51 O PHE A 4 -17.691 4.674 -8.957 1.00 0.68 O ATOM 52 CB PHE A 4 -18.821 6.553 -6.316 1.00 0.57 C ATOM 53 CG PHE A 4 -18.470 7.679 -5.377 1.00 0.70 C ATOM 54 CD1 PHE A 4 -17.476 7.507 -4.407 1.00 1.35 C ATOM 55 CD2 PHE A 4 -19.151 8.894 -5.473 1.00 1.56 C ATOM 56 CE1 PHE A 4 -17.166 8.557 -3.534 1.00 1.52 C ATOM 57 CE2 PHE A 4 -18.840 9.943 -4.600 1.00 1.74 C ATOM 58 CZ PHE A 4 -17.847 9.772 -3.630 1.00 1.26 C ATOM 0 H PHE A 4 -18.481 8.674 -7.613 1.00 0.38 H new ATOM 0 HA PHE A 4 -16.895 6.415 -7.287 1.00 0.44 H new ATOM 0 HB2 PHE A 4 -19.870 6.623 -6.605 1.00 0.57 H new ATOM 0 HB3 PHE A 4 -18.693 5.595 -5.812 1.00 0.57 H new ATOM 0 HD1 PHE A 4 -16.949 6.567 -4.332 1.00 1.35 H new ATOM 0 HD2 PHE A 4 -19.918 9.025 -6.222 1.00 1.56 H new ATOM 0 HE1 PHE A 4 -16.399 8.427 -2.785 1.00 1.52 H new ATOM 0 HE2 PHE A 4 -19.366 10.883 -4.675 1.00 1.74 H new ATOM 0 HZ PHE A 4 -17.607 10.580 -2.955 1.00 1.26 H new ATOM 68 N PHE A 5 -19.661 5.644 -8.941 1.00 0.45 N ATOM 69 CA PHE A 5 -20.220 4.649 -9.892 1.00 0.59 C ATOM 70 C PHE A 5 -19.585 4.827 -11.280 1.00 0.56 C ATOM 71 O PHE A 5 -19.430 3.880 -12.025 1.00 0.72 O ATOM 72 CB PHE A 5 -21.755 4.822 -9.942 1.00 0.72 C ATOM 73 CG PHE A 5 -22.162 5.789 -11.033 1.00 0.73 C ATOM 74 CD1 PHE A 5 -22.178 5.360 -12.361 1.00 1.39 C ATOM 75 CD2 PHE A 5 -22.522 7.103 -10.715 1.00 1.48 C ATOM 76 CE1 PHE A 5 -22.557 6.244 -13.378 1.00 1.44 C ATOM 77 CE2 PHE A 5 -22.900 7.989 -11.730 1.00 1.65 C ATOM 78 CZ PHE A 5 -22.918 7.559 -13.063 1.00 1.10 C ATOM 0 H PHE A 5 -20.315 6.365 -8.636 1.00 0.45 H new ATOM 0 HA PHE A 5 -19.990 3.637 -9.559 1.00 0.59 H new ATOM 0 HB2 PHE A 5 -22.227 3.855 -10.115 1.00 0.72 H new ATOM 0 HB3 PHE A 5 -22.114 5.184 -8.979 1.00 0.72 H new ATOM 0 HD1 PHE A 5 -21.898 4.346 -12.604 1.00 1.39 H new ATOM 0 HD2 PHE A 5 -22.508 7.433 -9.687 1.00 1.48 H new ATOM 0 HE1 PHE A 5 -22.571 5.911 -14.405 1.00 1.44 H new ATOM 0 HE2 PHE A 5 -23.178 9.004 -11.486 1.00 1.65 H new ATOM 0 HZ PHE A 5 -23.210 8.242 -13.847 1.00 1.10 H new ATOM 88 N LYS A 6 -19.228 6.033 -11.637 1.00 0.47 N ATOM 89 CA LYS A 6 -18.622 6.270 -12.984 1.00 0.55 C ATOM 90 C LYS A 6 -17.091 6.219 -12.903 1.00 0.47 C ATOM 91 O LYS A 6 -16.408 6.981 -13.559 1.00 0.56 O ATOM 92 CB LYS A 6 -19.059 7.652 -13.496 1.00 0.71 C ATOM 93 CG LYS A 6 -18.857 7.745 -15.022 1.00 1.24 C ATOM 94 CD LYS A 6 -20.101 7.223 -15.754 1.00 1.40 C ATOM 95 CE LYS A 6 -19.761 6.961 -17.224 1.00 1.81 C ATOM 96 NZ LYS A 6 -21.019 6.729 -17.989 1.00 2.26 N ATOM 0 H LYS A 6 -19.329 6.865 -11.055 1.00 0.47 H new ATOM 0 HA LYS A 6 -18.962 5.491 -13.667 1.00 0.55 H new ATOM 0 HB2 LYS A 6 -20.107 7.824 -13.250 1.00 0.71 H new ATOM 0 HB3 LYS A 6 -18.482 8.431 -12.998 1.00 0.71 H new ATOM 0 HG2 LYS A 6 -18.665 8.779 -15.308 1.00 1.24 H new ATOM 0 HG3 LYS A 6 -17.983 7.165 -15.316 1.00 1.24 H new ATOM 0 HD2 LYS A 6 -20.454 6.306 -15.283 1.00 1.40 H new ATOM 0 HD3 LYS A 6 -20.910 7.950 -15.681 1.00 1.40 H new ATOM 0 HE2 LYS A 6 -19.220 7.811 -17.641 1.00 1.81 H new ATOM 0 HE3 LYS A 6 -19.106 6.094 -17.308 1.00 1.81 H new ATOM 0 HZ1 LYS A 6 -20.790 6.551 -18.988 1.00 2.26 H new ATOM 0 HZ2 LYS A 6 -21.518 5.905 -17.596 1.00 2.26 H new ATOM 0 HZ3 LYS A 6 -21.628 7.569 -17.918 1.00 2.26 H new ATOM 110 N ARG A 7 -16.536 5.330 -12.116 1.00 0.52 N ATOM 111 CA ARG A 7 -15.042 5.252 -12.023 1.00 0.56 C ATOM 112 C ARG A 7 -14.599 3.814 -11.771 1.00 0.59 C ATOM 113 O ARG A 7 -13.522 3.418 -12.170 1.00 0.71 O ATOM 114 CB ARG A 7 -14.546 6.150 -10.888 1.00 0.76 C ATOM 115 CG ARG A 7 -13.011 6.171 -10.882 1.00 1.21 C ATOM 116 CD ARG A 7 -12.517 7.354 -10.046 1.00 1.68 C ATOM 117 NE ARG A 7 -11.038 7.475 -10.172 1.00 2.21 N ATOM 118 CZ ARG A 7 -10.446 8.589 -9.836 1.00 2.78 C ATOM 119 NH1 ARG A 7 -11.151 9.601 -9.409 1.00 3.15 N ATOM 120 NH2 ARG A 7 -9.148 8.695 -9.933 1.00 3.45 N ATOM 0 H ARG A 7 -17.045 4.661 -11.539 1.00 0.52 H new ATOM 0 HA ARG A 7 -14.615 5.591 -12.967 1.00 0.56 H new ATOM 0 HB2 ARG A 7 -14.933 7.161 -11.015 1.00 0.76 H new ATOM 0 HB3 ARG A 7 -14.919 5.784 -9.931 1.00 0.76 H new ATOM 0 HG2 ARG A 7 -12.626 5.237 -10.472 1.00 1.21 H new ATOM 0 HG3 ARG A 7 -12.634 6.251 -11.902 1.00 1.21 H new ATOM 0 HD2 ARG A 7 -12.997 8.274 -10.381 1.00 1.68 H new ATOM 0 HD3 ARG A 7 -12.792 7.213 -9.001 1.00 1.68 H new ATOM 0 HE ARG A 7 -10.489 6.689 -10.520 1.00 2.21 H new ATOM 0 HH11 ARG A 7 -12.165 9.522 -9.338 1.00 3.15 H new ATOM 0 HH12 ARG A 7 -10.688 10.471 -9.147 1.00 3.15 H new ATOM 0 HH21 ARG A 7 -8.596 7.907 -10.272 1.00 3.45 H new ATOM 0 HH22 ARG A 7 -8.686 9.566 -9.670 1.00 3.45 H new ATOM 134 N ASN A 8 -15.412 3.030 -11.110 1.00 0.59 N ATOM 135 CA ASN A 8 -15.033 1.608 -10.825 1.00 0.68 C ATOM 136 C ASN A 8 -16.006 0.669 -11.548 1.00 0.60 C ATOM 137 O ASN A 8 -15.737 -0.501 -11.724 1.00 0.62 O ATOM 138 CB ASN A 8 -15.086 1.358 -9.304 1.00 0.91 C ATOM 139 CG ASN A 8 -14.947 2.680 -8.551 1.00 1.63 C ATOM 140 OD1 ASN A 8 -13.866 3.224 -8.441 1.00 2.44 O ATOM 141 ND2 ASN A 8 -16.008 3.219 -8.028 1.00 1.47 N ATOM 0 H ASN A 8 -16.325 3.312 -10.753 1.00 0.59 H new ATOM 0 HA ASN A 8 -14.021 1.417 -11.181 1.00 0.68 H new ATOM 0 HB2 ASN A 8 -16.027 0.877 -9.039 1.00 0.91 H new ATOM 0 HB3 ASN A 8 -14.286 0.678 -9.011 1.00 0.91 H new ATOM 0 HD21 ASN A 8 -15.935 4.102 -7.523 1.00 1.47 H new ATOM 0 HD22 ASN A 8 -16.913 2.759 -8.123 1.00 1.47 H new ATOM 148 N ARG A 9 -17.136 1.174 -11.960 1.00 0.66 N ATOM 149 CA ARG A 9 -18.130 0.329 -12.658 1.00 0.76 C ATOM 150 C ARG A 9 -17.879 0.262 -14.187 1.00 0.57 C ATOM 151 O ARG A 9 -18.170 -0.756 -14.783 1.00 0.61 O ATOM 152 CB ARG A 9 -19.530 0.892 -12.406 1.00 1.15 C ATOM 153 CG ARG A 9 -19.716 1.265 -10.921 1.00 1.16 C ATOM 154 CD ARG A 9 -19.786 0.000 -10.032 1.00 1.56 C ATOM 155 NE ARG A 9 -18.653 0.020 -9.062 1.00 1.99 N ATOM 156 CZ ARG A 9 -18.656 -0.784 -8.034 1.00 2.90 C ATOM 157 NH1 ARG A 9 -19.654 -1.606 -7.850 1.00 3.37 N ATOM 158 NH2 ARG A 9 -17.662 -0.766 -7.187 1.00 3.67 N ATOM 0 H ARG A 9 -17.411 2.149 -11.839 1.00 0.66 H new ATOM 0 HA ARG A 9 -18.038 -0.683 -12.263 1.00 0.76 H new ATOM 0 HB2 ARG A 9 -19.689 1.772 -13.029 1.00 1.15 H new ATOM 0 HB3 ARG A 9 -20.280 0.156 -12.697 1.00 1.15 H new ATOM 0 HG2 ARG A 9 -18.889 1.896 -10.595 1.00 1.16 H new ATOM 0 HG3 ARG A 9 -20.629 1.848 -10.801 1.00 1.16 H new ATOM 0 HD2 ARG A 9 -20.736 -0.033 -9.499 1.00 1.56 H new ATOM 0 HD3 ARG A 9 -19.736 -0.897 -10.650 1.00 1.56 H new ATOM 0 HE ARG A 9 -17.874 0.663 -9.202 1.00 1.99 H new ATOM 0 HH11 ARG A 9 -20.432 -1.620 -8.510 1.00 3.37 H new ATOM 0 HH12 ARG A 9 -19.656 -2.234 -7.046 1.00 3.37 H new ATOM 0 HH21 ARG A 9 -16.883 -0.123 -7.329 1.00 3.67 H new ATOM 0 HH22 ARG A 9 -17.665 -1.395 -6.384 1.00 3.67 H new ATOM 172 N PRO A 10 -17.381 1.326 -14.812 1.00 0.48 N ATOM 173 CA PRO A 10 -17.165 1.299 -16.276 1.00 0.50 C ATOM 174 C PRO A 10 -16.249 0.136 -16.735 1.00 0.48 C ATOM 175 O PRO A 10 -16.571 -0.521 -17.705 1.00 0.62 O ATOM 176 CB PRO A 10 -16.574 2.685 -16.631 1.00 0.58 C ATOM 177 CG PRO A 10 -16.565 3.533 -15.325 1.00 0.57 C ATOM 178 CD PRO A 10 -17.007 2.612 -14.162 1.00 0.53 C ATOM 0 HA PRO A 10 -18.102 1.114 -16.801 1.00 0.50 H new ATOM 0 HB2 PRO A 10 -15.565 2.582 -17.029 1.00 0.58 H new ATOM 0 HB3 PRO A 10 -17.172 3.172 -17.401 1.00 0.58 H new ATOM 0 HG2 PRO A 10 -15.569 3.935 -15.137 1.00 0.57 H new ATOM 0 HG3 PRO A 10 -17.240 4.384 -15.417 1.00 0.57 H new ATOM 0 HD2 PRO A 10 -16.201 2.471 -13.442 1.00 0.53 H new ATOM 0 HD3 PRO A 10 -17.849 3.039 -13.618 1.00 0.53 H new ATOM 186 N PRO A 11 -15.136 -0.098 -16.065 1.00 0.44 N ATOM 187 CA PRO A 11 -14.222 -1.183 -16.474 1.00 0.58 C ATOM 188 C PRO A 11 -14.889 -2.551 -16.254 1.00 0.60 C ATOM 189 O PRO A 11 -14.250 -3.579 -16.337 1.00 0.91 O ATOM 190 CB PRO A 11 -12.971 -1.012 -15.578 1.00 0.66 C ATOM 191 CG PRO A 11 -13.249 0.181 -14.618 1.00 0.57 C ATOM 192 CD PRO A 11 -14.692 0.666 -14.884 1.00 0.41 C ATOM 0 HA PRO A 11 -13.963 -1.136 -17.532 1.00 0.58 H new ATOM 0 HB2 PRO A 11 -12.776 -1.923 -15.012 1.00 0.66 H new ATOM 0 HB3 PRO A 11 -12.087 -0.819 -16.185 1.00 0.66 H new ATOM 0 HG2 PRO A 11 -13.134 -0.128 -13.579 1.00 0.57 H new ATOM 0 HG3 PRO A 11 -12.536 0.987 -14.792 1.00 0.57 H new ATOM 0 HD2 PRO A 11 -15.337 0.477 -14.026 1.00 0.41 H new ATOM 0 HD3 PRO A 11 -14.720 1.739 -15.074 1.00 0.41 H new ATOM 200 N LEU A 12 -16.167 -2.565 -15.985 1.00 0.55 N ATOM 201 CA LEU A 12 -16.872 -3.856 -15.767 1.00 0.62 C ATOM 202 C LEU A 12 -18.360 -3.583 -15.584 1.00 0.57 C ATOM 203 O LEU A 12 -18.814 -3.185 -14.532 1.00 0.87 O ATOM 204 CB LEU A 12 -16.330 -4.553 -14.517 1.00 0.80 C ATOM 205 CG LEU A 12 -16.403 -3.595 -13.291 1.00 0.87 C ATOM 206 CD1 LEU A 12 -17.370 -4.145 -12.229 1.00 1.13 C ATOM 207 CD2 LEU A 12 -15.014 -3.449 -12.668 1.00 1.05 C ATOM 0 H LEU A 12 -16.753 -1.734 -15.907 1.00 0.55 H new ATOM 0 HA LEU A 12 -16.710 -4.502 -16.630 1.00 0.62 H new ATOM 0 HB2 LEU A 12 -16.907 -5.456 -14.317 1.00 0.80 H new ATOM 0 HB3 LEU A 12 -15.299 -4.864 -14.684 1.00 0.80 H new ATOM 0 HG LEU A 12 -16.764 -2.625 -13.634 1.00 0.87 H new ATOM 0 HD11 LEU A 12 -17.406 -3.461 -11.381 1.00 1.13 H new ATOM 0 HD12 LEU A 12 -18.367 -4.242 -12.660 1.00 1.13 H new ATOM 0 HD13 LEU A 12 -17.023 -5.122 -11.892 1.00 1.13 H new ATOM 0 HD21 LEU A 12 -15.068 -2.778 -11.811 1.00 1.05 H new ATOM 0 HD22 LEU A 12 -14.657 -4.426 -12.342 1.00 1.05 H new ATOM 0 HD23 LEU A 12 -14.325 -3.039 -13.407 1.00 1.05 H new ATOM 219 N GLU A 13 -19.112 -3.785 -16.612 1.00 0.65 N ATOM 220 CA GLU A 13 -20.579 -3.544 -16.540 1.00 0.75 C ATOM 221 C GLU A 13 -20.834 -2.059 -16.287 1.00 0.74 C ATOM 222 O GLU A 13 -20.531 -1.538 -15.232 1.00 0.95 O ATOM 223 CB GLU A 13 -21.203 -4.381 -15.412 1.00 1.03 C ATOM 224 CG GLU A 13 -20.590 -5.788 -15.406 1.00 1.27 C ATOM 225 CD GLU A 13 -21.501 -6.747 -14.636 1.00 1.82 C ATOM 226 OE1 GLU A 13 -22.052 -6.331 -13.629 1.00 2.40 O ATOM 227 OE2 GLU A 13 -21.633 -7.882 -15.064 1.00 2.42 O ATOM 0 H GLU A 13 -18.775 -4.112 -17.518 1.00 0.65 H new ATOM 0 HA GLU A 13 -21.037 -3.839 -17.484 1.00 0.75 H new ATOM 0 HB2 GLU A 13 -21.033 -3.896 -14.451 1.00 1.03 H new ATOM 0 HB3 GLU A 13 -22.282 -4.446 -15.549 1.00 1.03 H new ATOM 0 HG2 GLU A 13 -20.457 -6.141 -16.429 1.00 1.27 H new ATOM 0 HG3 GLU A 13 -19.602 -5.762 -14.946 1.00 1.27 H new ATOM 234 N GLU A 14 -21.384 -1.374 -17.249 1.00 0.68 N ATOM 235 CA GLU A 14 -21.651 0.076 -17.061 1.00 0.89 C ATOM 236 C GLU A 14 -22.824 0.253 -16.095 1.00 0.94 C ATOM 237 O GLU A 14 -23.407 1.315 -15.997 1.00 1.55 O ATOM 238 CB GLU A 14 -21.995 0.712 -18.413 1.00 1.17 C ATOM 239 CG GLU A 14 -21.032 0.193 -19.482 1.00 1.14 C ATOM 240 CD GLU A 14 -19.591 0.478 -19.055 1.00 1.64 C ATOM 241 OE1 GLU A 14 -19.162 1.609 -19.209 1.00 2.06 O ATOM 242 OE2 GLU A 14 -18.941 -0.440 -18.582 1.00 2.31 O ATOM 0 H GLU A 14 -21.659 -1.755 -18.154 1.00 0.68 H new ATOM 0 HA GLU A 14 -20.766 0.561 -16.650 1.00 0.89 H new ATOM 0 HB2 GLU A 14 -23.023 0.474 -18.688 1.00 1.17 H new ATOM 0 HB3 GLU A 14 -21.927 1.798 -18.344 1.00 1.17 H new ATOM 0 HG2 GLU A 14 -21.175 -0.878 -19.625 1.00 1.14 H new ATOM 0 HG3 GLU A 14 -21.241 0.673 -20.438 1.00 1.14 H new ATOM 249 N ASP A 15 -23.175 -0.783 -15.382 1.00 1.07 N ATOM 250 CA ASP A 15 -24.304 -0.690 -14.427 1.00 1.20 C ATOM 251 C ASP A 15 -24.005 0.380 -13.373 1.00 1.34 C ATOM 252 O ASP A 15 -22.941 0.966 -13.352 1.00 2.23 O ATOM 253 CB ASP A 15 -24.480 -2.048 -13.746 1.00 1.49 C ATOM 254 CG ASP A 15 -23.109 -2.617 -13.370 1.00 1.87 C ATOM 255 OD1 ASP A 15 -22.132 -1.899 -13.511 1.00 2.50 O ATOM 256 OD2 ASP A 15 -23.062 -3.759 -12.946 1.00 2.03 O ATOM 0 H ASP A 15 -22.721 -1.695 -15.424 1.00 1.07 H new ATOM 0 HA ASP A 15 -25.217 -0.417 -14.957 1.00 1.20 H new ATOM 0 HB2 ASP A 15 -25.097 -1.941 -12.854 1.00 1.49 H new ATOM 0 HB3 ASP A 15 -25.000 -2.736 -14.413 1.00 1.49 H new ATOM 261 N ASP A 16 -24.938 0.634 -12.496 1.00 1.38 N ATOM 262 CA ASP A 16 -24.718 1.653 -11.443 1.00 1.96 C ATOM 263 C ASP A 16 -23.919 1.019 -10.304 1.00 2.73 C ATOM 264 O ASP A 16 -22.717 0.878 -10.380 1.00 3.35 O ATOM 265 CB ASP A 16 -26.084 2.127 -10.926 1.00 1.75 C ATOM 266 CG ASP A 16 -26.626 3.243 -11.827 1.00 2.35 C ATOM 267 OD1 ASP A 16 -26.931 2.956 -12.972 1.00 2.63 O ATOM 268 OD2 ASP A 16 -26.724 4.363 -11.355 1.00 3.01 O ATOM 0 H ASP A 16 -25.848 0.174 -12.468 1.00 1.38 H new ATOM 0 HA ASP A 16 -24.165 2.504 -11.841 1.00 1.96 H new ATOM 0 HB2 ASP A 16 -26.784 1.292 -10.906 1.00 1.75 H new ATOM 0 HB3 ASP A 16 -25.989 2.488 -9.902 1.00 1.75 H new ATOM 273 N GLU A 17 -24.588 0.636 -9.253 1.00 2.99 N ATOM 274 CA GLU A 17 -23.893 0.001 -8.087 1.00 3.97 C ATOM 275 C GLU A 17 -24.612 -1.295 -7.711 1.00 4.44 C ATOM 276 O GLU A 17 -24.006 -2.342 -7.602 1.00 4.39 O ATOM 277 CB GLU A 17 -23.926 0.959 -6.895 1.00 4.23 C ATOM 278 CG GLU A 17 -23.214 2.265 -7.261 1.00 4.26 C ATOM 279 CD GLU A 17 -21.700 2.042 -7.252 1.00 5.23 C ATOM 280 OE1 GLU A 17 -21.145 1.922 -6.172 1.00 5.91 O ATOM 281 OE2 GLU A 17 -21.122 1.995 -8.324 1.00 5.57 O ATOM 0 H GLU A 17 -25.598 0.735 -9.146 1.00 2.99 H new ATOM 0 HA GLU A 17 -22.859 -0.218 -8.354 1.00 3.97 H new ATOM 0 HB2 GLU A 17 -24.958 1.164 -6.610 1.00 4.23 H new ATOM 0 HB3 GLU A 17 -23.442 0.499 -6.033 1.00 4.23 H new ATOM 0 HG2 GLU A 17 -23.536 2.604 -8.246 1.00 4.26 H new ATOM 0 HG3 GLU A 17 -23.481 3.048 -6.551 1.00 4.26 H new ATOM 327 N LYS B 21 -18.640 17.749 -4.525 1.00 0.00 N ATOM 328 CA LYS B 21 -17.782 18.525 -3.587 1.00 0.00 C ATOM 329 C LYS B 21 -16.506 17.746 -3.289 1.00 0.00 C ATOM 330 O LYS B 21 -15.900 17.159 -4.163 1.00 0.00 O ATOM 331 CB LYS B 21 -18.545 18.797 -2.285 1.00 0.00 C ATOM 332 CG LYS B 21 -19.867 19.513 -2.599 1.00 0.00 C ATOM 333 CD LYS B 21 -20.832 19.356 -1.419 1.00 0.00 C ATOM 334 CE LYS B 21 -22.163 20.058 -1.731 1.00 0.00 C ATOM 335 NZ LYS B 21 -23.262 19.379 -0.987 1.00 0.00 N ATOM 0 HA LYS B 21 -17.519 19.477 -4.049 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -18.743 17.859 -1.765 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -17.938 19.409 -1.618 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -19.682 20.570 -2.792 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -20.312 19.097 -3.503 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -21.007 18.299 -1.220 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -20.390 19.781 -0.518 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -22.109 21.109 -1.445 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -22.361 20.029 -2.802 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -24.165 19.851 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -23.316 18.383 -1.280 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -23.072 19.429 0.034 1.00 0.00 H new ATOM 351 N LEU B 22 -16.080 17.768 -2.065 1.00 0.00 N ATOM 352 CA LEU B 22 -14.817 17.063 -1.689 1.00 0.00 C ATOM 353 C LEU B 22 -15.064 15.574 -1.412 1.00 0.00 C ATOM 354 O LEU B 22 -14.149 14.779 -1.445 1.00 0.00 O ATOM 355 CB LEU B 22 -14.232 17.717 -0.431 1.00 0.00 C ATOM 356 CG LEU B 22 -14.010 19.221 -0.672 1.00 0.00 C ATOM 357 CD1 LEU B 22 -13.873 19.939 0.672 1.00 0.00 C ATOM 358 CD2 LEU B 22 -12.732 19.444 -1.493 1.00 0.00 C ATOM 0 H LEU B 22 -16.551 18.246 -1.297 1.00 0.00 H new ATOM 0 HA LEU B 22 -14.121 17.143 -2.524 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -14.908 17.572 0.412 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -13.288 17.239 -0.169 1.00 0.00 H new ATOM 0 HG LEU B 22 -14.863 19.619 -1.221 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -13.716 21.004 0.501 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -14.782 19.795 1.256 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -13.023 19.530 1.218 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -12.586 20.512 -1.657 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -11.877 19.040 -0.952 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -12.824 18.939 -2.454 1.00 0.00 H new ATOM 370 N LEU B 23 -16.273 15.190 -1.121 1.00 0.00 N ATOM 371 CA LEU B 23 -16.546 13.747 -0.821 1.00 0.00 C ATOM 372 C LEU B 23 -15.911 12.836 -1.882 1.00 0.00 C ATOM 373 O LEU B 23 -15.724 11.660 -1.662 1.00 0.00 O ATOM 374 CB LEU B 23 -18.067 13.495 -0.720 1.00 0.00 C ATOM 375 CG LEU B 23 -18.748 13.488 -2.103 1.00 0.00 C ATOM 376 CD1 LEU B 23 -20.207 13.061 -1.938 1.00 0.00 C ATOM 377 CD2 LEU B 23 -18.706 14.889 -2.710 1.00 0.00 C ATOM 0 H LEU B 23 -17.085 15.805 -1.076 1.00 0.00 H new ATOM 0 HA LEU B 23 -16.093 13.507 0.141 1.00 0.00 H new ATOM 0 HB2 LEU B 23 -18.243 12.540 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU B 23 -18.521 14.266 -0.097 1.00 0.00 H new ATOM 0 HG LEU B 23 -18.224 12.794 -2.760 1.00 0.00 H new ATOM 0 HD11 LEU B 23 -20.696 13.053 -2.912 1.00 0.00 H new ATOM 0 HD12 LEU B 23 -20.247 12.062 -1.504 1.00 0.00 H new ATOM 0 HD13 LEU B 23 -20.719 13.763 -1.280 1.00 0.00 H new ATOM 0 HD21 LEU B 23 -19.189 14.877 -3.687 1.00 0.00 H new ATOM 0 HD22 LEU B 23 -19.230 15.585 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU B 23 -17.669 15.206 -2.822 1.00 0.00 H new ATOM 389 N ILE B 24 -15.561 13.377 -3.015 1.00 0.00 N ATOM 390 CA ILE B 24 -14.912 12.578 -4.093 1.00 0.00 C ATOM 391 C ILE B 24 -13.425 12.845 -4.013 1.00 0.00 C ATOM 392 O ILE B 24 -12.606 11.974 -4.177 1.00 0.00 O ATOM 393 CB ILE B 24 -15.450 12.996 -5.470 1.00 0.00 C ATOM 394 CG1 ILE B 24 -15.509 14.525 -5.563 1.00 0.00 C ATOM 395 CG2 ILE B 24 -16.854 12.420 -5.667 1.00 0.00 C ATOM 396 CD1 ILE B 24 -16.060 14.933 -6.933 1.00 0.00 C ATOM 0 H ILE B 24 -15.700 14.361 -3.244 1.00 0.00 H new ATOM 0 HA ILE B 24 -15.125 11.517 -3.963 1.00 0.00 H new ATOM 0 HB ILE B 24 -14.786 12.613 -6.245 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -16.143 14.924 -4.771 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -14.515 14.947 -5.419 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -17.235 12.717 -6.644 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -16.813 11.332 -5.609 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -17.516 12.800 -4.889 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -16.102 16.020 -6.999 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -15.409 14.547 -7.717 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -17.062 14.523 -7.059 1.00 0.00 H new ATOM 408 N THR B 25 -13.088 14.069 -3.749 1.00 0.00 N ATOM 409 CA THR B 25 -11.666 14.451 -3.634 1.00 0.00 C ATOM 410 C THR B 25 -11.039 13.605 -2.537 1.00 0.00 C ATOM 411 O THR B 25 -9.906 13.178 -2.632 1.00 0.00 O ATOM 412 CB THR B 25 -11.576 15.929 -3.262 1.00 0.00 C ATOM 413 OG1 THR B 25 -12.239 16.708 -4.248 1.00 0.00 O ATOM 414 CG2 THR B 25 -10.113 16.343 -3.181 1.00 0.00 C ATOM 0 H THR B 25 -13.750 14.832 -3.606 1.00 0.00 H new ATOM 0 HA THR B 25 -11.144 14.288 -4.577 1.00 0.00 H new ATOM 0 HB THR B 25 -12.052 16.091 -2.295 1.00 0.00 H new ATOM 0 HG1 THR B 25 -12.049 17.657 -4.097 1.00 0.00 H new ATOM 0 HG21 THR B 25 -10.048 17.398 -2.915 1.00 0.00 H new ATOM 0 HG22 THR B 25 -9.607 15.746 -2.422 1.00 0.00 H new ATOM 0 HG23 THR B 25 -9.635 16.182 -4.147 1.00 0.00 H new ATOM 422 N ILE B 26 -11.783 13.343 -1.497 1.00 0.00 N ATOM 423 CA ILE B 26 -11.247 12.505 -0.398 1.00 0.00 C ATOM 424 C ILE B 26 -11.334 11.049 -0.822 1.00 0.00 C ATOM 425 O ILE B 26 -10.508 10.236 -0.455 1.00 0.00 O ATOM 426 CB ILE B 26 -12.060 12.726 0.887 1.00 0.00 C ATOM 427 CG1 ILE B 26 -13.559 12.428 0.630 1.00 0.00 C ATOM 428 CG2 ILE B 26 -11.896 14.185 1.329 1.00 0.00 C ATOM 429 CD1 ILE B 26 -13.884 10.923 0.766 1.00 0.00 C ATOM 0 H ILE B 26 -12.738 13.675 -1.365 1.00 0.00 H new ATOM 0 HA ILE B 26 -10.211 12.778 -0.197 1.00 0.00 H new ATOM 0 HB ILE B 26 -11.699 12.054 1.666 1.00 0.00 H new ATOM 0 HG12 ILE B 26 -14.167 12.995 1.335 1.00 0.00 H new ATOM 0 HG13 ILE B 26 -13.830 12.768 -0.370 1.00 0.00 H new ATOM 0 HG21 ILE B 26 -12.468 14.356 2.241 1.00 0.00 H new ATOM 0 HG22 ILE B 26 -10.843 14.392 1.518 1.00 0.00 H new ATOM 0 HG23 ILE B 26 -12.260 14.846 0.543 1.00 0.00 H new ATOM 0 HD11 ILE B 26 -14.945 10.761 0.577 1.00 0.00 H new ATOM 0 HD12 ILE B 26 -13.297 10.357 0.043 1.00 0.00 H new ATOM 0 HD13 ILE B 26 -13.639 10.588 1.774 1.00 0.00 H new ATOM 441 N HIS B 27 -12.329 10.703 -1.597 1.00 0.00 N ATOM 442 CA HIS B 27 -12.447 9.274 -2.038 1.00 0.00 C ATOM 443 C HIS B 27 -11.632 9.060 -3.322 1.00 0.00 C ATOM 444 O HIS B 27 -11.399 7.943 -3.739 1.00 0.00 O ATOM 445 CB HIS B 27 -13.932 8.929 -2.262 1.00 0.00 C ATOM 446 CG HIS B 27 -14.466 8.147 -1.087 1.00 0.00 C ATOM 447 ND1 HIS B 27 -13.804 7.049 -0.562 1.00 0.00 N ATOM 448 CD2 HIS B 27 -15.596 8.300 -0.336 1.00 0.00 C ATOM 449 CE1 HIS B 27 -14.539 6.589 0.468 1.00 0.00 C ATOM 450 NE2 HIS B 27 -15.644 7.317 0.650 1.00 0.00 N ATOM 0 H HIS B 27 -13.055 11.332 -1.940 1.00 0.00 H new ATOM 0 HA HIS B 27 -12.050 8.613 -1.267 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -14.510 9.844 -2.393 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -14.044 8.347 -3.177 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -16.341 9.068 -0.484 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -14.268 5.736 1.073 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -16.366 7.182 1.357 1.00 0.00 H new ATOM 458 N ASP B 28 -11.200 10.116 -3.946 1.00 0.00 N ATOM 459 CA ASP B 28 -10.405 9.968 -5.196 1.00 0.00 C ATOM 460 C ASP B 28 -9.010 9.478 -4.834 1.00 0.00 C ATOM 461 O ASP B 28 -8.371 8.767 -5.585 1.00 0.00 O ATOM 462 CB ASP B 28 -10.299 11.323 -5.894 1.00 0.00 C ATOM 463 CG ASP B 28 -9.535 11.172 -7.210 1.00 0.00 C ATOM 464 OD1 ASP B 28 -8.549 10.454 -7.223 1.00 0.00 O ATOM 465 OD2 ASP B 28 -9.948 11.780 -8.184 1.00 0.00 O ATOM 0 H ASP B 28 -11.362 11.077 -3.646 1.00 0.00 H new ATOM 0 HA ASP B 28 -10.890 9.255 -5.862 1.00 0.00 H new ATOM 0 HB2 ASP B 28 -11.295 11.722 -6.085 1.00 0.00 H new ATOM 0 HB3 ASP B 28 -9.789 12.036 -5.247 1.00 0.00 H new ATOM 470 N ARG B 29 -8.545 9.837 -3.677 1.00 0.00 N ATOM 471 CA ARG B 29 -7.205 9.384 -3.242 1.00 0.00 C ATOM 472 C ARG B 29 -7.171 7.861 -3.330 1.00 0.00 C ATOM 473 O ARG B 29 -6.125 7.244 -3.337 1.00 0.00 O ATOM 474 CB ARG B 29 -6.971 9.839 -1.798 1.00 0.00 C ATOM 475 CG ARG B 29 -6.531 11.306 -1.782 1.00 0.00 C ATOM 476 CD ARG B 29 -6.197 11.725 -0.349 1.00 0.00 C ATOM 477 NE ARG B 29 -5.948 13.194 -0.309 1.00 0.00 N ATOM 478 CZ ARG B 29 -5.932 13.823 0.835 1.00 0.00 C ATOM 479 NH1 ARG B 29 -6.122 13.165 1.946 1.00 0.00 N ATOM 480 NH2 ARG B 29 -5.724 15.111 0.868 1.00 0.00 N ATOM 0 H ARG B 29 -9.040 10.429 -3.010 1.00 0.00 H new ATOM 0 HA ARG B 29 -6.424 9.806 -3.874 1.00 0.00 H new ATOM 0 HB2 ARG B 29 -7.885 9.717 -1.216 1.00 0.00 H new ATOM 0 HB3 ARG B 29 -6.209 9.216 -1.329 1.00 0.00 H new ATOM 0 HG2 ARG B 29 -5.661 11.442 -2.424 1.00 0.00 H new ATOM 0 HG3 ARG B 29 -7.324 11.939 -2.181 1.00 0.00 H new ATOM 0 HD2 ARG B 29 -7.019 11.466 0.318 1.00 0.00 H new ATOM 0 HD3 ARG B 29 -5.318 11.186 0.004 1.00 0.00 H new ATOM 0 HE ARG B 29 -5.790 13.708 -1.176 1.00 0.00 H new ATOM 0 HH11 ARG B 29 -6.283 12.158 1.921 1.00 0.00 H new ATOM 0 HH12 ARG B 29 -6.109 13.658 2.839 1.00 0.00 H new ATOM 0 HH21 ARG B 29 -5.574 15.626 0.000 1.00 0.00 H new ATOM 0 HH22 ARG B 29 -5.711 15.603 1.761 1.00 0.00 H new ATOM 494 N LYS B 30 -8.324 7.261 -3.415 1.00 0.00 N ATOM 495 CA LYS B 30 -8.400 5.786 -3.520 1.00 0.00 C ATOM 496 C LYS B 30 -7.786 5.358 -4.853 1.00 0.00 C ATOM 497 O LYS B 30 -7.348 4.237 -5.017 1.00 0.00 O ATOM 498 CB LYS B 30 -9.869 5.355 -3.468 1.00 0.00 C ATOM 499 CG LYS B 30 -9.961 3.833 -3.336 1.00 0.00 C ATOM 500 CD LYS B 30 -11.395 3.378 -3.617 1.00 0.00 C ATOM 501 CE LYS B 30 -12.366 4.117 -2.694 1.00 0.00 C ATOM 502 NZ LYS B 30 -13.658 3.377 -2.645 1.00 0.00 N ATOM 0 H LYS B 30 -9.225 7.739 -3.416 1.00 0.00 H new ATOM 0 HA LYS B 30 -7.857 5.320 -2.698 1.00 0.00 H new ATOM 0 HB2 LYS B 30 -10.368 5.833 -2.625 1.00 0.00 H new ATOM 0 HB3 LYS B 30 -10.385 5.682 -4.370 1.00 0.00 H new ATOM 0 HG2 LYS B 30 -9.274 3.355 -4.034 1.00 0.00 H new ATOM 0 HG3 LYS B 30 -9.661 3.526 -2.334 1.00 0.00 H new ATOM 0 HD2 LYS B 30 -11.650 3.573 -4.659 1.00 0.00 H new ATOM 0 HD3 LYS B 30 -11.481 2.302 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS B 30 -11.943 4.199 -1.693 1.00 0.00 H new ATOM 0 HE3 LYS B 30 -12.529 5.132 -3.056 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 -14.321 3.877 -2.018 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 -14.062 3.320 -3.602 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 -13.494 2.417 -2.281 1.00 0.00 H new ATOM 516 N GLU B 31 -7.752 6.248 -5.810 1.00 0.00 N ATOM 517 CA GLU B 31 -7.168 5.896 -7.134 1.00 0.00 C ATOM 518 C GLU B 31 -5.815 5.217 -6.934 1.00 0.00 C ATOM 519 O GLU B 31 -5.415 4.367 -7.702 1.00 0.00 O ATOM 520 CB GLU B 31 -6.989 7.166 -7.969 1.00 0.00 C ATOM 521 CG GLU B 31 -5.963 8.082 -7.295 1.00 0.00 C ATOM 522 CD GLU B 31 -6.063 9.489 -7.889 1.00 0.00 C ATOM 523 OE1 GLU B 31 -6.192 9.593 -9.098 1.00 0.00 O ATOM 524 OE2 GLU B 31 -6.010 10.439 -7.126 1.00 0.00 O ATOM 0 H GLU B 31 -8.104 7.202 -5.730 1.00 0.00 H new ATOM 0 HA GLU B 31 -7.839 5.213 -7.655 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -6.657 6.909 -8.975 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -7.943 7.684 -8.071 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -6.142 8.116 -6.220 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -4.958 7.686 -7.438 1.00 0.00 H new ATOM 531 N PHE B 32 -5.115 5.585 -5.903 1.00 0.00 N ATOM 532 CA PHE B 32 -3.787 4.963 -5.637 1.00 0.00 C ATOM 533 C PHE B 32 -4.004 3.605 -4.958 1.00 0.00 C ATOM 534 O PHE B 32 -3.138 2.755 -4.937 1.00 0.00 O ATOM 535 CB PHE B 32 -2.965 5.894 -4.722 1.00 0.00 C ATOM 536 CG PHE B 32 -1.490 5.716 -4.985 1.00 0.00 C ATOM 537 CD1 PHE B 32 -0.841 4.606 -4.464 1.00 0.00 C ATOM 538 CD2 PHE B 32 -0.781 6.655 -5.744 1.00 0.00 C ATOM 539 CE1 PHE B 32 0.527 4.418 -4.694 1.00 0.00 C ATOM 540 CE2 PHE B 32 0.588 6.473 -5.977 1.00 0.00 C ATOM 541 CZ PHE B 32 1.242 5.352 -5.452 1.00 0.00 C ATOM 0 H PHE B 32 -5.404 6.293 -5.228 1.00 0.00 H new ATOM 0 HA PHE B 32 -3.243 4.816 -6.570 1.00 0.00 H new ATOM 0 HB2 PHE B 32 -3.250 6.931 -4.897 1.00 0.00 H new ATOM 0 HB3 PHE B 32 -3.184 5.675 -3.677 1.00 0.00 H new ATOM 0 HD1 PHE B 32 -1.393 3.885 -3.879 1.00 0.00 H new ATOM 0 HD2 PHE B 32 -1.289 7.518 -6.149 1.00 0.00 H new ATOM 0 HE1 PHE B 32 1.030 3.553 -4.287 1.00 0.00 H new ATOM 0 HE2 PHE B 32 1.138 7.196 -6.561 1.00 0.00 H new ATOM 0 HZ PHE B 32 2.297 5.208 -5.632 1.00 0.00 H new ATOM 551 N ALA B 33 -5.161 3.412 -4.395 1.00 0.00 N ATOM 552 CA ALA B 33 -5.464 2.131 -3.693 1.00 0.00 C ATOM 553 C ALA B 33 -5.155 0.921 -4.585 1.00 0.00 C ATOM 554 O ALA B 33 -4.306 0.118 -4.268 1.00 0.00 O ATOM 555 CB ALA B 33 -6.945 2.106 -3.305 1.00 0.00 C ATOM 0 H ALA B 33 -5.920 4.093 -4.390 1.00 0.00 H new ATOM 0 HA ALA B 33 -4.837 2.071 -2.803 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -7.171 1.171 -2.792 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -7.162 2.945 -2.644 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -7.558 2.184 -4.203 1.00 0.00 H new ATOM 561 N LYS B 34 -5.854 0.761 -5.680 1.00 0.00 N ATOM 562 CA LYS B 34 -5.603 -0.428 -6.557 1.00 0.00 C ATOM 563 C LYS B 34 -4.442 -0.162 -7.512 1.00 0.00 C ATOM 564 O LYS B 34 -3.649 -1.042 -7.782 1.00 0.00 O ATOM 565 CB LYS B 34 -6.866 -0.750 -7.359 1.00 0.00 C ATOM 566 CG LYS B 34 -7.997 -1.129 -6.394 1.00 0.00 C ATOM 567 CD LYS B 34 -9.176 -1.753 -7.170 1.00 0.00 C ATOM 568 CE LYS B 34 -8.965 -3.265 -7.335 1.00 0.00 C ATOM 569 NZ LYS B 34 -9.792 -3.758 -8.471 1.00 0.00 N ATOM 0 H LYS B 34 -6.583 1.396 -6.005 1.00 0.00 H new ATOM 0 HA LYS B 34 -5.343 -1.277 -5.924 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -7.158 0.111 -7.960 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -6.672 -1.570 -8.050 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -7.628 -1.835 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -8.335 -0.245 -5.854 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -10.109 -1.565 -6.640 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -9.265 -1.282 -8.149 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -7.912 -3.479 -7.518 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -9.241 -3.784 -6.417 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -9.651 -4.782 -8.585 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -10.796 -3.566 -8.278 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -9.508 -3.270 -9.345 1.00 0.00 H new ATOM 583 N PHE B 35 -4.315 1.041 -8.012 1.00 0.00 N ATOM 584 CA PHE B 35 -3.174 1.358 -8.930 1.00 0.00 C ATOM 585 C PHE B 35 -1.912 0.791 -8.301 1.00 0.00 C ATOM 586 O PHE B 35 -0.950 0.436 -8.950 1.00 0.00 O ATOM 587 CB PHE B 35 -3.054 2.871 -9.023 1.00 0.00 C ATOM 588 CG PHE B 35 -2.076 3.267 -10.098 1.00 0.00 C ATOM 589 CD1 PHE B 35 -2.361 2.968 -11.423 1.00 0.00 C ATOM 590 CD2 PHE B 35 -0.892 3.937 -9.765 1.00 0.00 C ATOM 591 CE1 PHE B 35 -1.465 3.334 -12.435 1.00 0.00 C ATOM 592 CE2 PHE B 35 0.009 4.305 -10.772 1.00 0.00 C ATOM 593 CZ PHE B 35 -0.278 4.003 -12.109 1.00 0.00 C ATOM 0 H PHE B 35 -4.950 1.817 -7.826 1.00 0.00 H new ATOM 0 HA PHE B 35 -3.326 0.936 -9.923 1.00 0.00 H new ATOM 0 HB2 PHE B 35 -4.031 3.305 -9.237 1.00 0.00 H new ATOM 0 HB3 PHE B 35 -2.729 3.274 -8.064 1.00 0.00 H new ATOM 0 HD1 PHE B 35 -3.276 2.452 -11.674 1.00 0.00 H new ATOM 0 HD2 PHE B 35 -0.674 4.170 -8.733 1.00 0.00 H new ATOM 0 HE1 PHE B 35 -1.689 3.101 -13.466 1.00 0.00 H new ATOM 0 HE2 PHE B 35 0.923 4.821 -10.518 1.00 0.00 H new ATOM 0 HZ PHE B 35 0.415 4.285 -12.888 1.00 0.00 H new ATOM 603 N GLU B 36 -1.960 0.701 -7.017 1.00 0.00 N ATOM 604 CA GLU B 36 -0.832 0.152 -6.237 1.00 0.00 C ATOM 605 C GLU B 36 -0.339 -1.154 -6.882 1.00 0.00 C ATOM 606 O GLU B 36 0.772 -1.582 -6.659 1.00 0.00 O ATOM 607 CB GLU B 36 -1.329 -0.101 -4.799 1.00 0.00 C ATOM 608 CG GLU B 36 -2.023 -1.470 -4.675 1.00 0.00 C ATOM 609 CD GLU B 36 -0.979 -2.581 -4.505 1.00 0.00 C ATOM 610 OE1 GLU B 36 0.199 -2.264 -4.475 1.00 0.00 O ATOM 611 OE2 GLU B 36 -1.376 -3.729 -4.408 1.00 0.00 O ATOM 0 H GLU B 36 -2.759 0.994 -6.455 1.00 0.00 H new ATOM 0 HA GLU B 36 0.003 0.852 -6.221 1.00 0.00 H new ATOM 0 HB2 GLU B 36 -0.487 -0.055 -4.108 1.00 0.00 H new ATOM 0 HB3 GLU B 36 -2.023 0.688 -4.509 1.00 0.00 H new ATOM 0 HG2 GLU B 36 -2.702 -1.466 -3.822 1.00 0.00 H new ATOM 0 HG3 GLU B 36 -2.627 -1.661 -5.562 1.00 0.00 H new ATOM 618 N GLU B 37 -1.160 -1.790 -7.676 1.00 0.00 N ATOM 619 CA GLU B 37 -0.734 -3.062 -8.332 1.00 0.00 C ATOM 620 C GLU B 37 -0.058 -2.718 -9.650 1.00 0.00 C ATOM 621 O GLU B 37 0.880 -3.356 -10.085 1.00 0.00 O ATOM 622 CB GLU B 37 -1.963 -3.934 -8.598 1.00 0.00 C ATOM 623 CG GLU B 37 -2.438 -4.560 -7.286 1.00 0.00 C ATOM 624 CD GLU B 37 -1.467 -5.665 -6.867 1.00 0.00 C ATOM 625 OE1 GLU B 37 -1.572 -6.754 -7.404 1.00 0.00 O ATOM 626 OE2 GLU B 37 -0.634 -5.401 -6.015 1.00 0.00 O ATOM 0 H GLU B 37 -2.107 -1.484 -7.899 1.00 0.00 H new ATOM 0 HA GLU B 37 -0.044 -3.607 -7.688 1.00 0.00 H new ATOM 0 HB2 GLU B 37 -2.760 -3.334 -9.036 1.00 0.00 H new ATOM 0 HB3 GLU B 37 -1.719 -4.715 -9.318 1.00 0.00 H new ATOM 0 HG2 GLU B 37 -2.497 -3.799 -6.508 1.00 0.00 H new ATOM 0 HG3 GLU B 37 -3.441 -4.969 -7.408 1.00 0.00 H new ATOM 633 N GLU B 38 -0.565 -1.710 -10.286 1.00 0.00 N ATOM 634 CA GLU B 38 -0.027 -1.265 -11.594 1.00 0.00 C ATOM 635 C GLU B 38 1.495 -1.044 -11.507 1.00 0.00 C ATOM 636 O GLU B 38 2.231 -1.440 -12.388 1.00 0.00 O ATOM 637 CB GLU B 38 -0.759 0.045 -11.973 1.00 0.00 C ATOM 638 CG GLU B 38 -1.481 -0.109 -13.318 1.00 0.00 C ATOM 639 CD GLU B 38 -0.452 -0.343 -14.425 1.00 0.00 C ATOM 640 OE1 GLU B 38 0.026 0.633 -14.978 1.00 0.00 O ATOM 641 OE2 GLU B 38 -0.159 -1.495 -14.701 1.00 0.00 O ATOM 0 H GLU B 38 -1.353 -1.159 -9.945 1.00 0.00 H new ATOM 0 HA GLU B 38 -0.195 -2.024 -12.358 1.00 0.00 H new ATOM 0 HB2 GLU B 38 -1.478 0.304 -11.196 1.00 0.00 H new ATOM 0 HB3 GLU B 38 -0.043 0.865 -12.030 1.00 0.00 H new ATOM 0 HG2 GLU B 38 -2.180 -0.944 -13.274 1.00 0.00 H new ATOM 0 HG3 GLU B 38 -2.066 0.785 -13.533 1.00 0.00 H new ATOM 648 N ARG B 39 1.971 -0.409 -10.468 1.00 0.00 N ATOM 649 CA ARG B 39 3.443 -0.165 -10.357 1.00 0.00 C ATOM 650 C ARG B 39 4.200 -1.458 -10.667 1.00 0.00 C ATOM 651 O ARG B 39 4.963 -1.540 -11.608 1.00 0.00 O ATOM 652 CB ARG B 39 3.788 0.305 -8.927 1.00 0.00 C ATOM 653 CG ARG B 39 2.735 -0.190 -7.932 1.00 0.00 C ATOM 654 CD ARG B 39 3.241 0.040 -6.507 1.00 0.00 C ATOM 655 NE ARG B 39 3.600 1.475 -6.333 1.00 0.00 N ATOM 656 CZ ARG B 39 3.773 1.963 -5.135 1.00 0.00 C ATOM 657 NH1 ARG B 39 3.642 1.189 -4.093 1.00 0.00 N ATOM 658 NH2 ARG B 39 4.078 3.221 -4.979 1.00 0.00 N ATOM 0 H ARG B 39 1.410 -0.050 -9.695 1.00 0.00 H new ATOM 0 HA ARG B 39 3.734 0.607 -11.069 1.00 0.00 H new ATOM 0 HB2 ARG B 39 4.771 -0.070 -8.642 1.00 0.00 H new ATOM 0 HB3 ARG B 39 3.841 1.393 -8.898 1.00 0.00 H new ATOM 0 HG2 ARG B 39 1.795 0.339 -8.086 1.00 0.00 H new ATOM 0 HG3 ARG B 39 2.535 -1.249 -8.093 1.00 0.00 H new ATOM 0 HD2 ARG B 39 2.473 -0.244 -5.787 1.00 0.00 H new ATOM 0 HD3 ARG B 39 4.109 -0.589 -6.312 1.00 0.00 H new ATOM 0 HE ARG B 39 3.711 2.076 -7.150 1.00 0.00 H new ATOM 0 HH11 ARG B 39 3.405 0.205 -4.216 1.00 0.00 H new ATOM 0 HH12 ARG B 39 3.777 1.568 -3.156 1.00 0.00 H new ATOM 0 HH21 ARG B 39 4.182 3.825 -5.794 1.00 0.00 H new ATOM 0 HH22 ARG B 39 4.213 3.601 -4.042 1.00 0.00 H new