USER MOD reduce.3.24.130724 H: found=0, std=0, add=634, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 630 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 41 THR OG1 : rot -170:sc= 0 USER MOD Set 1.2: A 44 GLN : amide:sc= 0 X(o=0,f=0.46) USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -174:sc= -0.0188 (180deg=-0.0667) USER MOD Single : A 6 GLN : amide:sc=-0.00878 X(o=-0.0088,f=-0.0088) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 11 TYR OH : rot -69:sc= 1.24 USER MOD Single : A 12 GLN : amide:sc= 0.136 K(o=0.14,f=-1.6) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.496 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.014) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 36 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.00064) USER MOD Single : A 54 MET CE :methyl -165:sc=-0.00299 (180deg=-0.233) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.83! C(o=-2.8!,f=-5.5!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot 78:sc= 0.408 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -12.605 -13.694 -7.753 1.00 17.56 N ATOM 2 CA MET A 0 -13.500 -13.642 -6.579 1.00 16.36 C ATOM 3 C MET A 0 -14.607 -14.708 -6.657 1.00 15.89 C ATOM 4 O MET A 0 -14.676 -15.542 -5.757 1.00 15.54 O ATOM 5 CB MET A 0 -13.990 -12.207 -6.292 1.00 16.52 C ATOM 6 CG MET A 0 -15.294 -11.813 -7.004 1.00 17.25 C ATOM 7 SD MET A 0 -15.841 -10.094 -6.834 1.00 17.86 S ATOM 8 CE MET A 0 -14.700 -9.257 -7.960 1.00 18.63 C ATOM 0 H1 MET A 0 -11.873 -12.961 -7.664 1.00 17.56 H new ATOM 0 H2 MET A 0 -12.154 -14.630 -7.805 1.00 17.56 H new ATOM 0 H3 MET A 0 -13.157 -13.528 -8.618 1.00 17.56 H new ATOM 0 HA MET A 0 -12.922 -13.913 -5.695 1.00 16.36 H new ATOM 0 HB2 MET A 0 -14.132 -12.096 -5.217 1.00 16.52 H new ATOM 0 HB3 MET A 0 -13.208 -11.506 -6.584 1.00 16.52 H new ATOM 0 HG2 MET A 0 -15.177 -12.027 -8.066 1.00 17.25 H new ATOM 0 HG3 MET A 0 -16.090 -12.459 -6.634 1.00 17.25 H new ATOM 0 HE1 MET A 0 -14.912 -8.188 -7.964 1.00 18.63 H new ATOM 0 HE2 MET A 0 -13.675 -9.422 -7.628 1.00 18.63 H new ATOM 0 HE3 MET A 0 -14.824 -9.656 -8.967 1.00 18.63 H new ATOM 18 N ARG A 1 -15.385 -14.718 -7.756 1.00 16.26 N ATOM 19 CA ARG A 1 -16.536 -15.580 -8.054 1.00 16.33 C ATOM 20 C ARG A 1 -17.567 -15.725 -6.916 1.00 15.22 C ATOM 21 O ARG A 1 -17.386 -15.194 -5.824 1.00 14.54 O ATOM 22 CB ARG A 1 -16.115 -16.902 -8.743 1.00 17.15 C ATOM 23 CG ARG A 1 -14.961 -17.710 -8.122 1.00 17.09 C ATOM 24 CD ARG A 1 -15.267 -18.320 -6.747 1.00 16.51 C ATOM 25 NE ARG A 1 -14.159 -18.118 -5.805 1.00 16.31 N ATOM 26 CZ ARG A 1 -13.078 -18.895 -5.642 1.00 16.80 C ATOM 27 NH1 ARG A 1 -12.866 -19.923 -6.470 1.00 17.49 N ATOM 28 NH2 ARG A 1 -12.214 -18.630 -4.656 1.00 16.89 N ATOM 0 H ARG A 1 -15.206 -14.067 -8.520 1.00 16.26 H new ATOM 0 HA ARG A 1 -17.118 -15.038 -8.800 1.00 16.33 H new ATOM 0 HB2 ARG A 1 -16.991 -17.550 -8.784 1.00 17.15 H new ATOM 0 HB3 ARG A 1 -15.842 -16.669 -9.772 1.00 17.15 H new ATOM 0 HG2 ARG A 1 -14.689 -18.513 -8.807 1.00 17.09 H new ATOM 0 HG3 ARG A 1 -14.090 -17.061 -8.030 1.00 17.09 H new ATOM 0 HD2 ARG A 1 -16.174 -17.871 -6.343 1.00 16.51 H new ATOM 0 HD3 ARG A 1 -15.461 -19.387 -6.857 1.00 16.51 H new ATOM 0 HE ARG A 1 -14.218 -17.294 -5.207 1.00 16.31 H new ATOM 0 HH11 ARG A 1 -13.526 -20.115 -7.224 1.00 17.49 H new ATOM 0 HH12 ARG A 1 -12.045 -20.515 -6.348 1.00 17.49 H new ATOM 0 HH21 ARG A 1 -12.379 -17.840 -4.032 1.00 16.89 H new ATOM 0 HH22 ARG A 1 -11.390 -19.218 -4.528 1.00 16.89 H new ATOM 42 N LYS A 2 -18.666 -16.449 -7.178 1.00 15.38 N ATOM 43 CA LYS A 2 -19.737 -16.713 -6.215 1.00 14.87 C ATOM 44 C LYS A 2 -20.312 -15.388 -5.679 1.00 14.01 C ATOM 45 O LYS A 2 -21.115 -14.765 -6.366 1.00 14.40 O ATOM 46 CB LYS A 2 -19.251 -17.694 -5.125 1.00 14.73 C ATOM 47 CG LYS A 2 -19.284 -19.191 -5.501 1.00 15.58 C ATOM 48 CD LYS A 2 -18.792 -19.529 -6.920 1.00 16.71 C ATOM 49 CE LYS A 2 -18.731 -21.034 -7.246 1.00 17.44 C ATOM 50 NZ LYS A 2 -17.982 -21.839 -6.255 1.00 17.04 N ATOM 0 H LYS A 2 -18.835 -16.876 -8.089 1.00 15.38 H new ATOM 0 HA LYS A 2 -20.571 -17.215 -6.706 1.00 14.87 H new ATOM 0 HB2 LYS A 2 -18.228 -17.430 -4.855 1.00 14.73 H new ATOM 0 HB3 LYS A 2 -19.863 -17.549 -4.235 1.00 14.73 H new ATOM 0 HG2 LYS A 2 -18.675 -19.741 -4.784 1.00 15.58 H new ATOM 0 HG3 LYS A 2 -20.307 -19.552 -5.394 1.00 15.58 H new ATOM 0 HD2 LYS A 2 -19.448 -19.042 -7.642 1.00 16.71 H new ATOM 0 HD3 LYS A 2 -17.798 -19.103 -7.055 1.00 16.71 H new ATOM 0 HE2 LYS A 2 -19.748 -21.420 -7.318 1.00 17.44 H new ATOM 0 HE3 LYS A 2 -18.271 -21.164 -8.226 1.00 17.44 H new ATOM 0 HZ1 LYS A 2 -17.899 -22.818 -6.595 1.00 17.04 H new ATOM 0 HZ2 LYS A 2 -17.032 -21.435 -6.127 1.00 17.04 H new ATOM 0 HZ3 LYS A 2 -18.488 -21.829 -5.346 1.00 17.04 H new ATOM 64 N ARG A 3 -19.909 -14.960 -4.476 1.00 13.17 N ATOM 65 CA ARG A 3 -20.219 -13.637 -3.933 1.00 12.65 C ATOM 66 C ARG A 3 -18.986 -12.734 -4.029 1.00 11.56 C ATOM 67 O ARG A 3 -19.095 -11.576 -4.424 1.00 12.03 O ATOM 68 CB ARG A 3 -20.719 -13.746 -2.481 1.00 12.65 C ATOM 69 CG ARG A 3 -22.100 -14.418 -2.439 1.00 13.89 C ATOM 70 CD ARG A 3 -22.673 -14.511 -1.016 1.00 14.08 C ATOM 71 NE ARG A 3 -23.816 -15.443 -0.964 1.00 15.45 N ATOM 72 CZ ARG A 3 -23.715 -16.784 -0.923 1.00 16.04 C ATOM 73 NH1 ARG A 3 -22.505 -17.355 -0.890 1.00 15.40 N ATOM 74 NH2 ARG A 3 -24.813 -17.549 -0.922 1.00 17.52 N ATOM 0 H ARG A 3 -19.350 -15.534 -3.845 1.00 13.17 H new ATOM 0 HA ARG A 3 -21.020 -13.191 -4.522 1.00 12.65 H new ATOM 0 HB2 ARG A 3 -20.009 -14.322 -1.887 1.00 12.65 H new ATOM 0 HB3 ARG A 3 -20.777 -12.754 -2.034 1.00 12.65 H new ATOM 0 HG2 ARG A 3 -22.791 -13.857 -3.068 1.00 13.89 H new ATOM 0 HG3 ARG A 3 -22.025 -15.420 -2.862 1.00 13.89 H new ATOM 0 HD2 ARG A 3 -21.896 -14.845 -0.329 1.00 14.08 H new ATOM 0 HD3 ARG A 3 -22.990 -13.523 -0.683 1.00 14.08 H new ATOM 0 HE ARG A 3 -24.753 -15.040 -0.959 1.00 15.45 H new ATOM 0 HH11 ARG A 3 -21.667 -16.774 -0.896 1.00 15.40 H new ATOM 0 HH12 ARG A 3 -22.421 -18.371 -0.859 1.00 15.40 H new ATOM 0 HH21 ARG A 3 -25.736 -17.116 -0.953 1.00 17.52 H new ATOM 0 HH22 ARG A 3 -24.727 -18.565 -0.891 1.00 17.52 H new ATOM 88 N GLY A 4 -17.814 -13.265 -3.668 1.00 10.45 N ATOM 89 CA GLY A 4 -16.591 -12.487 -3.557 1.00 9.56 C ATOM 90 C GLY A 4 -16.610 -11.602 -2.312 1.00 8.57 C ATOM 91 O GLY A 4 -17.673 -11.310 -1.766 1.00 9.03 O ATOM 0 H GLY A 4 -17.694 -14.253 -3.445 1.00 10.45 H new ATOM 0 HA2 GLY A 4 -15.733 -13.158 -3.516 1.00 9.56 H new ATOM 0 HA3 GLY A 4 -16.469 -11.867 -4.445 1.00 9.56 H new ATOM 95 N ARG A 5 -15.423 -11.194 -1.850 1.00 7.66 N ATOM 96 CA ARG A 5 -15.229 -10.266 -0.745 1.00 7.14 C ATOM 97 C ARG A 5 -13.720 -10.158 -0.505 1.00 5.91 C ATOM 98 O ARG A 5 -13.015 -11.160 -0.612 1.00 5.94 O ATOM 99 CB ARG A 5 -16.060 -10.688 0.492 1.00 7.91 C ATOM 100 CG ARG A 5 -15.377 -10.586 1.863 1.00 7.96 C ATOM 101 CD ARG A 5 -14.371 -11.729 2.072 1.00 8.09 C ATOM 102 NE ARG A 5 -14.740 -12.581 3.214 1.00 9.04 N ATOM 103 CZ ARG A 5 -14.289 -13.831 3.413 1.00 9.60 C ATOM 104 NH1 ARG A 5 -13.395 -14.358 2.568 1.00 9.40 N ATOM 105 NH2 ARG A 5 -14.734 -14.547 4.451 1.00 10.79 N ATOM 0 H ARG A 5 -14.543 -11.516 -2.254 1.00 7.66 H new ATOM 0 HA ARG A 5 -15.603 -9.269 -0.978 1.00 7.14 H new ATOM 0 HB2 ARG A 5 -16.962 -10.077 0.518 1.00 7.91 H new ATOM 0 HB3 ARG A 5 -16.378 -11.721 0.349 1.00 7.91 H new ATOM 0 HG2 ARG A 5 -14.864 -9.628 1.946 1.00 7.96 H new ATOM 0 HG3 ARG A 5 -16.131 -10.613 2.650 1.00 7.96 H new ATOM 0 HD2 ARG A 5 -14.318 -12.336 1.168 1.00 8.09 H new ATOM 0 HD3 ARG A 5 -13.377 -11.313 2.235 1.00 8.09 H new ATOM 0 HE ARG A 5 -15.384 -12.195 3.904 1.00 9.04 H new ATOM 0 HH11 ARG A 5 -13.058 -13.811 1.776 1.00 9.40 H new ATOM 0 HH12 ARG A 5 -13.051 -15.307 2.716 1.00 9.40 H new ATOM 0 HH21 ARG A 5 -15.417 -14.144 5.093 1.00 10.79 H new ATOM 0 HH22 ARG A 5 -14.391 -15.496 4.601 1.00 10.79 H new ATOM 119 N GLN A 6 -13.237 -8.949 -0.211 1.00 5.50 N ATOM 120 CA GLN A 6 -11.863 -8.654 0.175 1.00 4.45 C ATOM 121 C GLN A 6 -11.870 -8.182 1.632 1.00 3.12 C ATOM 122 O GLN A 6 -12.913 -7.778 2.142 1.00 3.65 O ATOM 123 CB GLN A 6 -11.287 -7.559 -0.742 1.00 5.24 C ATOM 124 CG GLN A 6 -10.547 -8.117 -1.967 1.00 6.09 C ATOM 125 CD GLN A 6 -11.414 -8.994 -2.866 1.00 7.58 C ATOM 126 OE1 GLN A 6 -11.166 -10.187 -3.012 1.00 8.23 O ATOM 127 NE2 GLN A 6 -12.426 -8.413 -3.503 1.00 8.65 N ATOM 0 H GLN A 6 -13.822 -8.114 -0.238 1.00 5.50 H new ATOM 0 HA GLN A 6 -11.239 -9.542 0.076 1.00 4.45 H new ATOM 0 HB2 GLN A 6 -12.098 -6.914 -1.079 1.00 5.24 H new ATOM 0 HB3 GLN A 6 -10.603 -6.936 -0.166 1.00 5.24 H new ATOM 0 HG2 GLN A 6 -10.157 -7.285 -2.554 1.00 6.09 H new ATOM 0 HG3 GLN A 6 -9.689 -8.697 -1.628 1.00 6.09 H new ATOM 0 HE21 GLN A 6 -12.612 -7.420 -3.365 1.00 8.65 H new ATOM 0 HE22 GLN A 6 -13.016 -8.961 -4.129 1.00 8.65 H new ATOM 136 N THR A 7 -10.710 -8.236 2.294 1.00 2.07 N ATOM 137 CA THR A 7 -10.543 -7.762 3.667 1.00 1.42 C ATOM 138 C THR A 7 -10.291 -6.242 3.716 1.00 1.27 C ATOM 139 O THR A 7 -10.601 -5.598 4.716 1.00 1.86 O ATOM 140 CB THR A 7 -9.449 -8.591 4.366 1.00 2.16 C ATOM 141 OG1 THR A 7 -9.363 -8.271 5.737 1.00 3.01 O ATOM 142 CG2 THR A 7 -8.063 -8.434 3.722 1.00 3.61 C ATOM 0 H THR A 7 -9.855 -8.614 1.886 1.00 2.07 H new ATOM 0 HA THR A 7 -11.470 -7.913 4.220 1.00 1.42 H new ATOM 0 HB THR A 7 -9.752 -9.631 4.247 1.00 2.16 H new ATOM 0 HG1 THR A 7 -8.662 -8.813 6.156 1.00 3.01 H new ATOM 0 HG21 THR A 7 -7.339 -9.044 4.263 1.00 3.61 H new ATOM 0 HG22 THR A 7 -8.106 -8.758 2.682 1.00 3.61 H new ATOM 0 HG23 THR A 7 -7.759 -7.388 3.764 1.00 3.61 H new ATOM 150 N TYR A 8 -9.785 -5.660 2.621 1.00 0.94 N ATOM 151 CA TYR A 8 -9.470 -4.236 2.517 1.00 0.79 C ATOM 152 C TYR A 8 -10.720 -3.406 2.220 1.00 0.75 C ATOM 153 O TYR A 8 -11.610 -3.864 1.504 1.00 1.05 O ATOM 154 CB TYR A 8 -8.456 -4.001 1.388 1.00 0.69 C ATOM 155 CG TYR A 8 -7.337 -5.015 1.322 1.00 0.76 C ATOM 156 CD1 TYR A 8 -6.268 -4.955 2.233 1.00 2.02 C ATOM 157 CD2 TYR A 8 -7.451 -6.117 0.454 1.00 1.88 C ATOM 158 CE1 TYR A 8 -5.364 -6.027 2.325 1.00 2.05 C ATOM 159 CE2 TYR A 8 -6.565 -7.201 0.567 1.00 1.99 C ATOM 160 CZ TYR A 8 -5.534 -7.166 1.523 1.00 1.08 C ATOM 161 OH TYR A 8 -4.711 -8.241 1.685 1.00 1.35 O ATOM 0 H TYR A 8 -9.580 -6.180 1.767 1.00 0.94 H new ATOM 0 HA TYR A 8 -9.054 -3.925 3.475 1.00 0.79 H new ATOM 0 HB2 TYR A 8 -8.986 -4.003 0.436 1.00 0.69 H new ATOM 0 HB3 TYR A 8 -8.022 -3.009 1.509 1.00 0.69 H new ATOM 0 HD1 TYR A 8 -6.142 -4.086 2.862 1.00 2.02 H new ATOM 0 HD2 TYR A 8 -8.223 -6.129 -0.302 1.00 1.88 H new ATOM 0 HE1 TYR A 8 -4.535 -5.974 3.016 1.00 2.05 H new ATOM 0 HE2 TYR A 8 -6.675 -8.060 -0.079 1.00 1.99 H new ATOM 0 HH TYR A 8 -4.964 -8.945 1.052 1.00 1.35 H new ATOM 171 N THR A 9 -10.777 -2.176 2.743 1.00 0.81 N ATOM 172 CA THR A 9 -11.847 -1.231 2.448 1.00 0.81 C ATOM 173 C THR A 9 -11.562 -0.499 1.126 1.00 0.71 C ATOM 174 O THR A 9 -10.423 -0.426 0.661 1.00 0.62 O ATOM 175 CB THR A 9 -12.029 -0.274 3.637 1.00 0.89 C ATOM 176 OG1 THR A 9 -10.770 0.156 4.105 1.00 2.03 O ATOM 177 CG2 THR A 9 -12.752 -0.972 4.791 1.00 1.59 C ATOM 0 H THR A 9 -10.075 -1.811 3.386 1.00 0.81 H new ATOM 0 HA THR A 9 -12.790 -1.761 2.311 1.00 0.81 H new ATOM 0 HB THR A 9 -12.620 0.575 3.294 1.00 0.89 H new ATOM 0 HG1 THR A 9 -10.893 0.767 4.861 1.00 2.03 H new ATOM 0 HG21 THR A 9 -12.870 -0.275 5.621 1.00 1.59 H new ATOM 0 HG22 THR A 9 -13.734 -1.306 4.456 1.00 1.59 H new ATOM 0 HG23 THR A 9 -12.168 -1.832 5.119 1.00 1.59 H new ATOM 185 N ARG A 10 -12.621 -0.003 0.475 1.00 0.73 N ATOM 186 CA ARG A 10 -12.509 0.597 -0.851 1.00 0.63 C ATOM 187 C ARG A 10 -11.533 1.775 -0.783 1.00 0.53 C ATOM 188 O ARG A 10 -10.536 1.819 -1.497 1.00 0.51 O ATOM 189 CB ARG A 10 -13.902 1.030 -1.362 1.00 0.68 C ATOM 190 CG ARG A 10 -14.094 0.723 -2.854 1.00 1.02 C ATOM 191 CD ARG A 10 -15.374 1.385 -3.397 1.00 1.75 C ATOM 192 NE ARG A 10 -15.112 2.730 -3.947 1.00 2.25 N ATOM 193 CZ ARG A 10 -14.693 2.988 -5.199 1.00 3.06 C ATOM 194 NH1 ARG A 10 -14.424 1.980 -6.037 1.00 3.57 N ATOM 195 NH2 ARG A 10 -14.538 4.253 -5.610 1.00 3.93 N ATOM 0 H ARG A 10 -13.569 -0.008 0.852 1.00 0.73 H new ATOM 0 HA ARG A 10 -12.120 -0.132 -1.562 1.00 0.63 H new ATOM 0 HB2 ARG A 10 -14.673 0.519 -0.786 1.00 0.68 H new ATOM 0 HB3 ARG A 10 -14.033 2.099 -1.193 1.00 0.68 H new ATOM 0 HG2 ARG A 10 -13.230 1.079 -3.416 1.00 1.02 H new ATOM 0 HG3 ARG A 10 -14.148 -0.356 -3.002 1.00 1.02 H new ATOM 0 HD2 ARG A 10 -15.807 0.754 -4.173 1.00 1.75 H new ATOM 0 HD3 ARG A 10 -16.111 1.458 -2.598 1.00 1.75 H new ATOM 0 HE ARG A 10 -15.261 3.527 -3.328 1.00 2.25 H new ATOM 0 HH11 ARG A 10 -14.537 1.015 -5.727 1.00 3.57 H new ATOM 0 HH12 ARG A 10 -14.106 2.177 -6.986 1.00 3.57 H new ATOM 0 HH21 ARG A 10 -14.738 5.024 -4.973 1.00 3.93 H new ATOM 0 HH22 ARG A 10 -14.220 4.445 -6.560 1.00 3.93 H new ATOM 209 N TYR A 11 -11.852 2.723 0.106 1.00 0.53 N ATOM 210 CA TYR A 11 -11.104 3.948 0.361 1.00 0.51 C ATOM 211 C TYR A 11 -9.632 3.625 0.596 1.00 0.47 C ATOM 212 O TYR A 11 -8.761 4.194 -0.047 1.00 0.45 O ATOM 213 CB TYR A 11 -11.730 4.642 1.579 1.00 0.59 C ATOM 214 CG TYR A 11 -11.037 5.917 2.016 1.00 0.64 C ATOM 215 CD1 TYR A 11 -11.338 7.128 1.363 1.00 1.76 C ATOM 216 CD2 TYR A 11 -10.119 5.909 3.084 1.00 1.56 C ATOM 217 CE1 TYR A 11 -10.717 8.320 1.767 1.00 1.85 C ATOM 218 CE2 TYR A 11 -9.494 7.102 3.482 1.00 1.54 C ATOM 219 CZ TYR A 11 -9.787 8.307 2.818 1.00 0.82 C ATOM 220 OH TYR A 11 -9.113 9.445 3.131 1.00 0.96 O ATOM 0 H TYR A 11 -12.682 2.647 0.694 1.00 0.53 H new ATOM 0 HA TYR A 11 -11.153 4.616 -0.499 1.00 0.51 H new ATOM 0 HB2 TYR A 11 -12.771 4.872 1.352 1.00 0.59 H new ATOM 0 HB3 TYR A 11 -11.733 3.943 2.415 1.00 0.59 H new ATOM 0 HD1 TYR A 11 -12.048 7.139 0.550 1.00 1.76 H new ATOM 0 HD2 TYR A 11 -9.896 4.985 3.597 1.00 1.56 H new ATOM 0 HE1 TYR A 11 -10.955 9.248 1.269 1.00 1.85 H new ATOM 0 HE2 TYR A 11 -8.788 7.094 4.299 1.00 1.54 H new ATOM 0 HH TYR A 11 -8.488 9.664 2.409 1.00 0.96 H new ATOM 230 N GLN A 12 -9.367 2.682 1.496 1.00 0.50 N ATOM 231 CA GLN A 12 -8.041 2.166 1.777 1.00 0.47 C ATOM 232 C GLN A 12 -7.317 1.760 0.493 1.00 0.38 C ATOM 233 O GLN A 12 -6.252 2.295 0.191 1.00 0.36 O ATOM 234 CB GLN A 12 -8.233 1.008 2.746 1.00 0.53 C ATOM 235 CG GLN A 12 -6.999 0.176 3.035 1.00 0.56 C ATOM 236 CD GLN A 12 -7.325 -0.699 4.237 1.00 0.87 C ATOM 237 OE1 GLN A 12 -7.702 -1.855 4.081 1.00 2.02 O ATOM 238 NE2 GLN A 12 -7.216 -0.135 5.435 1.00 2.00 N ATOM 0 H GLN A 12 -10.094 2.247 2.064 1.00 0.50 H new ATOM 0 HA GLN A 12 -7.400 2.925 2.226 1.00 0.47 H new ATOM 0 HB2 GLN A 12 -8.608 1.407 3.689 1.00 0.53 H new ATOM 0 HB3 GLN A 12 -9.006 0.351 2.348 1.00 0.53 H new ATOM 0 HG2 GLN A 12 -6.736 -0.436 2.172 1.00 0.56 H new ATOM 0 HG3 GLN A 12 -6.142 0.816 3.245 1.00 0.56 H new ATOM 0 HE21 GLN A 12 -6.898 0.831 5.517 1.00 2.00 H new ATOM 0 HE22 GLN A 12 -7.450 -0.668 6.273 1.00 2.00 H new ATOM 247 N THR A 13 -7.895 0.825 -0.267 1.00 0.43 N ATOM 248 CA THR A 13 -7.338 0.431 -1.555 1.00 0.41 C ATOM 249 C THR A 13 -7.099 1.660 -2.449 1.00 0.38 C ATOM 250 O THR A 13 -6.013 1.789 -3.004 1.00 0.39 O ATOM 251 CB THR A 13 -8.200 -0.684 -2.180 1.00 0.52 C ATOM 252 OG1 THR A 13 -7.763 -1.931 -1.663 1.00 1.12 O ATOM 253 CG2 THR A 13 -8.137 -0.764 -3.707 1.00 0.78 C ATOM 0 H THR A 13 -8.748 0.330 -0.008 1.00 0.43 H new ATOM 0 HA THR A 13 -6.347 -0.005 -1.425 1.00 0.41 H new ATOM 0 HB THR A 13 -9.232 -0.448 -1.921 1.00 0.52 H new ATOM 0 HG1 THR A 13 -8.302 -2.652 -2.049 1.00 1.12 H new ATOM 0 HG21 THR A 13 -8.774 -1.577 -4.055 1.00 0.78 H new ATOM 0 HG22 THR A 13 -8.482 0.177 -4.135 1.00 0.78 H new ATOM 0 HG23 THR A 13 -7.109 -0.949 -4.020 1.00 0.78 H new ATOM 261 N LEU A 14 -8.063 2.582 -2.570 1.00 0.39 N ATOM 262 CA LEU A 14 -7.890 3.820 -3.332 1.00 0.41 C ATOM 263 C LEU A 14 -6.648 4.594 -2.883 1.00 0.36 C ATOM 264 O LEU A 14 -5.772 4.879 -3.699 1.00 0.38 O ATOM 265 CB LEU A 14 -9.131 4.726 -3.224 1.00 0.47 C ATOM 266 CG LEU A 14 -10.113 4.575 -4.395 1.00 0.60 C ATOM 267 CD1 LEU A 14 -11.153 3.498 -4.080 1.00 0.69 C ATOM 268 CD2 LEU A 14 -10.803 5.920 -4.645 1.00 0.67 C ATOM 0 H LEU A 14 -8.984 2.488 -2.141 1.00 0.39 H new ATOM 0 HA LEU A 14 -7.757 3.528 -4.374 1.00 0.41 H new ATOM 0 HB2 LEU A 14 -9.653 4.502 -2.293 1.00 0.47 H new ATOM 0 HB3 LEU A 14 -8.807 5.765 -3.166 1.00 0.47 H new ATOM 0 HG LEU A 14 -9.568 4.273 -5.289 1.00 0.60 H new ATOM 0 HD11 LEU A 14 -11.843 3.402 -4.919 1.00 0.69 H new ATOM 0 HD12 LEU A 14 -10.651 2.545 -3.912 1.00 0.69 H new ATOM 0 HD13 LEU A 14 -11.708 3.779 -3.185 1.00 0.69 H new ATOM 0 HD21 LEU A 14 -11.502 5.821 -5.475 1.00 0.67 H new ATOM 0 HD22 LEU A 14 -11.344 6.223 -3.749 1.00 0.67 H new ATOM 0 HD23 LEU A 14 -10.054 6.673 -4.889 1.00 0.67 H new ATOM 280 N GLU A 15 -6.576 4.960 -1.600 1.00 0.37 N ATOM 281 CA GLU A 15 -5.447 5.708 -1.075 1.00 0.39 C ATOM 282 C GLU A 15 -4.156 4.952 -1.363 1.00 0.35 C ATOM 283 O GLU A 15 -3.170 5.560 -1.756 1.00 0.38 O ATOM 284 CB GLU A 15 -5.603 5.982 0.424 1.00 0.51 C ATOM 285 CG GLU A 15 -6.912 6.728 0.742 1.00 0.60 C ATOM 286 CD GLU A 15 -6.699 7.897 1.695 1.00 1.34 C ATOM 287 OE1 GLU A 15 -6.042 7.678 2.732 1.00 2.57 O ATOM 288 OE2 GLU A 15 -7.229 8.990 1.393 1.00 2.21 O ATOM 0 H GLU A 15 -7.294 4.745 -0.908 1.00 0.37 H new ATOM 0 HA GLU A 15 -5.410 6.677 -1.573 1.00 0.39 H new ATOM 0 HB2 GLU A 15 -5.582 5.038 0.969 1.00 0.51 H new ATOM 0 HB3 GLU A 15 -4.756 6.571 0.775 1.00 0.51 H new ATOM 0 HG2 GLU A 15 -7.352 7.095 -0.185 1.00 0.60 H new ATOM 0 HG3 GLU A 15 -7.626 6.031 1.180 1.00 0.60 H new ATOM 295 N LEU A 16 -4.161 3.626 -1.205 1.00 0.35 N ATOM 296 CA LEU A 16 -2.967 2.828 -1.411 1.00 0.36 C ATOM 297 C LEU A 16 -2.585 2.861 -2.893 1.00 0.32 C ATOM 298 O LEU A 16 -1.404 2.890 -3.227 1.00 0.33 O ATOM 299 CB LEU A 16 -3.218 1.399 -0.912 1.00 0.39 C ATOM 300 CG LEU A 16 -2.867 1.143 0.559 1.00 0.45 C ATOM 301 CD1 LEU A 16 -3.401 -0.229 0.982 1.00 0.49 C ATOM 302 CD2 LEU A 16 -1.370 1.184 0.816 1.00 0.46 C ATOM 0 H LEU A 16 -4.985 3.089 -0.934 1.00 0.35 H new ATOM 0 HA LEU A 16 -2.131 3.236 -0.843 1.00 0.36 H new ATOM 0 HB2 LEU A 16 -4.270 1.159 -1.063 1.00 0.39 H new ATOM 0 HB3 LEU A 16 -2.642 0.710 -1.530 1.00 0.39 H new ATOM 0 HG LEU A 16 -3.330 1.939 1.142 1.00 0.45 H new ATOM 0 HD11 LEU A 16 -3.151 -0.410 2.027 1.00 0.49 H new ATOM 0 HD12 LEU A 16 -4.484 -0.252 0.858 1.00 0.49 H new ATOM 0 HD13 LEU A 16 -2.949 -1.003 0.362 1.00 0.49 H new ATOM 0 HD21 LEU A 16 -1.177 0.997 1.872 1.00 0.46 H new ATOM 0 HD22 LEU A 16 -0.877 0.419 0.216 1.00 0.46 H new ATOM 0 HD23 LEU A 16 -0.981 2.165 0.545 1.00 0.46 H new ATOM 314 N GLU A 17 -3.582 2.882 -3.780 1.00 0.33 N ATOM 315 CA GLU A 17 -3.398 3.018 -5.215 1.00 0.33 C ATOM 316 C GLU A 17 -2.742 4.360 -5.530 1.00 0.35 C ATOM 317 O GLU A 17 -1.691 4.385 -6.165 1.00 0.41 O ATOM 318 CB GLU A 17 -4.746 2.795 -5.919 1.00 0.39 C ATOM 319 CG GLU A 17 -4.609 2.037 -7.245 1.00 0.75 C ATOM 320 CD GLU A 17 -4.085 2.894 -8.392 1.00 2.37 C ATOM 321 OE1 GLU A 17 -4.192 4.133 -8.292 1.00 3.50 O ATOM 322 OE2 GLU A 17 -3.583 2.270 -9.356 1.00 3.43 O ATOM 0 H GLU A 17 -4.562 2.803 -3.507 1.00 0.33 H new ATOM 0 HA GLU A 17 -2.717 2.258 -5.598 1.00 0.33 H new ATOM 0 HB2 GLU A 17 -5.409 2.239 -5.256 1.00 0.39 H new ATOM 0 HB3 GLU A 17 -5.217 3.760 -6.105 1.00 0.39 H new ATOM 0 HG2 GLU A 17 -3.938 1.190 -7.101 1.00 0.75 H new ATOM 0 HG3 GLU A 17 -5.581 1.630 -7.522 1.00 0.75 H new ATOM 329 N LYS A 18 -3.295 5.462 -5.012 1.00 0.39 N ATOM 330 CA LYS A 18 -2.661 6.775 -5.098 1.00 0.46 C ATOM 331 C LYS A 18 -1.219 6.709 -4.593 1.00 0.44 C ATOM 332 O LYS A 18 -0.304 7.169 -5.269 1.00 0.47 O ATOM 333 CB LYS A 18 -3.485 7.819 -4.327 1.00 0.58 C ATOM 334 CG LYS A 18 -2.677 9.075 -3.953 1.00 0.96 C ATOM 335 CD LYS A 18 -3.598 10.163 -3.380 1.00 1.78 C ATOM 336 CE LYS A 18 -3.047 10.809 -2.090 1.00 3.47 C ATOM 337 NZ LYS A 18 -3.121 12.284 -2.118 1.00 4.30 N ATOM 0 H LYS A 18 -4.191 5.466 -4.524 1.00 0.39 H new ATOM 0 HA LYS A 18 -2.629 7.084 -6.143 1.00 0.46 H new ATOM 0 HB2 LYS A 18 -4.343 8.114 -4.932 1.00 0.58 H new ATOM 0 HB3 LYS A 18 -3.877 7.363 -3.418 1.00 0.58 H new ATOM 0 HG2 LYS A 18 -1.912 8.817 -3.221 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -2.160 9.456 -4.833 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -3.746 10.938 -4.132 1.00 1.78 H new ATOM 0 HD3 LYS A 18 -4.576 9.730 -3.172 1.00 1.78 H new ATOM 0 HE2 LYS A 18 -3.608 10.437 -1.233 1.00 3.47 H new ATOM 0 HE3 LYS A 18 -2.010 10.503 -1.949 1.00 3.47 H new ATOM 0 HZ1 LYS A 18 -2.739 12.668 -1.230 1.00 4.30 H new ATOM 0 HZ2 LYS A 18 -2.564 12.644 -2.919 1.00 4.30 H new ATOM 0 HZ3 LYS A 18 -4.112 12.580 -2.225 1.00 4.30 H new ATOM 351 N GLU A 19 -1.016 6.190 -3.383 1.00 0.42 N ATOM 352 CA GLU A 19 0.283 6.169 -2.732 1.00 0.40 C ATOM 353 C GLU A 19 1.280 5.382 -3.581 1.00 0.43 C ATOM 354 O GLU A 19 2.415 5.801 -3.779 1.00 0.56 O ATOM 355 CB GLU A 19 0.156 5.581 -1.324 1.00 0.51 C ATOM 356 CG GLU A 19 1.283 6.101 -0.418 1.00 1.53 C ATOM 357 CD GLU A 19 1.131 7.580 -0.043 1.00 2.45 C ATOM 358 OE1 GLU A 19 -0.029 8.000 0.161 1.00 3.31 O ATOM 359 OE2 GLU A 19 2.175 8.269 0.032 1.00 3.66 O ATOM 0 H GLU A 19 -1.759 5.769 -2.826 1.00 0.42 H new ATOM 0 HA GLU A 19 0.657 7.188 -2.635 1.00 0.40 H new ATOM 0 HB2 GLU A 19 -0.812 5.847 -0.899 1.00 0.51 H new ATOM 0 HB3 GLU A 19 0.194 4.493 -1.373 1.00 0.51 H new ATOM 0 HG2 GLU A 19 1.311 5.504 0.494 1.00 1.53 H new ATOM 0 HG3 GLU A 19 2.239 5.958 -0.922 1.00 1.53 H new ATOM 366 N PHE A 20 0.842 4.248 -4.123 1.00 0.37 N ATOM 367 CA PHE A 20 1.609 3.434 -5.046 1.00 0.39 C ATOM 368 C PHE A 20 1.954 4.206 -6.322 1.00 0.41 C ATOM 369 O PHE A 20 3.105 4.249 -6.751 1.00 0.47 O ATOM 370 CB PHE A 20 0.805 2.175 -5.350 1.00 0.40 C ATOM 371 CG PHE A 20 1.482 1.293 -6.362 1.00 0.49 C ATOM 372 CD1 PHE A 20 2.478 0.402 -5.939 1.00 1.56 C ATOM 373 CD2 PHE A 20 1.171 1.414 -7.727 1.00 1.69 C ATOM 374 CE1 PHE A 20 3.145 -0.394 -6.877 1.00 1.53 C ATOM 375 CE2 PHE A 20 1.863 0.638 -8.667 1.00 1.83 C ATOM 376 CZ PHE A 20 2.858 -0.265 -8.243 1.00 0.78 C ATOM 0 H PHE A 20 -0.082 3.865 -3.923 1.00 0.37 H new ATOM 0 HA PHE A 20 2.561 3.159 -4.592 1.00 0.39 H new ATOM 0 HB2 PHE A 20 0.651 1.614 -4.428 1.00 0.40 H new ATOM 0 HB3 PHE A 20 -0.181 2.457 -5.720 1.00 0.40 H new ATOM 0 HD1 PHE A 20 2.730 0.330 -4.891 1.00 1.56 H new ATOM 0 HD2 PHE A 20 0.403 2.101 -8.050 1.00 1.69 H new ATOM 0 HE1 PHE A 20 3.883 -1.110 -6.547 1.00 1.53 H new ATOM 0 HE2 PHE A 20 1.633 0.732 -9.718 1.00 1.83 H new ATOM 0 HZ PHE A 20 3.398 -0.856 -8.968 1.00 0.78 H new ATOM 386 N HIS A 21 0.944 4.826 -6.930 1.00 0.43 N ATOM 387 CA HIS A 21 1.096 5.729 -8.060 1.00 0.48 C ATOM 388 C HIS A 21 2.026 6.898 -7.698 1.00 0.50 C ATOM 389 O HIS A 21 2.696 7.435 -8.578 1.00 0.57 O ATOM 390 CB HIS A 21 -0.298 6.174 -8.526 1.00 0.55 C ATOM 391 CG HIS A 21 -0.288 7.404 -9.392 1.00 1.48 C ATOM 392 ND1 HIS A 21 0.083 7.465 -10.715 1.00 2.18 N ATOM 393 CD2 HIS A 21 -0.459 8.687 -8.947 1.00 3.03 C ATOM 394 CE1 HIS A 21 0.127 8.764 -11.058 1.00 3.34 C ATOM 395 NE2 HIS A 21 -0.203 9.547 -10.017 1.00 3.98 N ATOM 0 H HIS A 21 -0.027 4.708 -6.639 1.00 0.43 H new ATOM 0 HA HIS A 21 1.577 5.222 -8.897 1.00 0.48 H new ATOM 0 HB2 HIS A 21 -0.764 5.357 -9.077 1.00 0.55 H new ATOM 0 HB3 HIS A 21 -0.920 6.363 -7.651 1.00 0.55 H new ATOM 0 HD2 HIS A 21 -0.741 8.982 -7.947 1.00 3.03 H new ATOM 0 HE1 HIS A 21 0.392 9.129 -12.039 1.00 3.34 H new ATOM 0 HE2 HIS A 21 -0.256 10.566 -10.010 1.00 3.98 H new ATOM 403 N PHE A 22 2.115 7.250 -6.411 1.00 0.51 N ATOM 404 CA PHE A 22 3.038 8.257 -5.918 1.00 0.61 C ATOM 405 C PHE A 22 4.434 7.666 -5.738 1.00 0.62 C ATOM 406 O PHE A 22 5.412 8.361 -5.994 1.00 0.80 O ATOM 407 CB PHE A 22 2.517 8.901 -4.626 1.00 0.67 C ATOM 408 CG PHE A 22 3.595 9.573 -3.797 1.00 0.80 C ATOM 409 CD1 PHE A 22 4.306 10.652 -4.357 1.00 1.62 C ATOM 410 CD2 PHE A 22 3.989 9.045 -2.557 1.00 1.93 C ATOM 411 CE1 PHE A 22 5.403 11.205 -3.678 1.00 1.74 C ATOM 412 CE2 PHE A 22 5.104 9.582 -1.890 1.00 2.18 C ATOM 413 CZ PHE A 22 5.794 10.681 -2.435 1.00 1.41 C ATOM 0 H PHE A 22 1.538 6.834 -5.680 1.00 0.51 H new ATOM 0 HA PHE A 22 3.111 9.050 -6.662 1.00 0.61 H new ATOM 0 HB2 PHE A 22 1.755 9.638 -4.880 1.00 0.67 H new ATOM 0 HB3 PHE A 22 2.031 8.136 -4.021 1.00 0.67 H new ATOM 0 HD1 PHE A 22 4.006 11.056 -5.313 1.00 1.62 H new ATOM 0 HD2 PHE A 22 3.437 8.228 -2.117 1.00 1.93 H new ATOM 0 HE1 PHE A 22 5.946 12.032 -4.111 1.00 1.74 H new ATOM 0 HE2 PHE A 22 5.432 9.150 -0.956 1.00 2.18 H new ATOM 0 HZ PHE A 22 6.622 11.120 -1.899 1.00 1.41 H new ATOM 423 N ASN A 23 4.556 6.411 -5.308 1.00 0.72 N ATOM 424 CA ASN A 23 5.849 5.784 -5.102 1.00 0.87 C ATOM 425 C ASN A 23 5.737 4.266 -5.090 1.00 0.82 C ATOM 426 O ASN A 23 4.890 3.704 -4.399 1.00 0.77 O ATOM 427 CB ASN A 23 6.446 6.232 -3.760 1.00 1.05 C ATOM 428 CG ASN A 23 7.660 7.128 -3.947 1.00 2.29 C ATOM 429 OD1 ASN A 23 8.792 6.654 -3.946 1.00 3.53 O ATOM 430 ND2 ASN A 23 7.425 8.422 -4.102 1.00 2.76 N ATOM 0 H ASN A 23 3.762 5.807 -5.095 1.00 0.72 H new ATOM 0 HA ASN A 23 6.491 6.089 -5.928 1.00 0.87 H new ATOM 0 HB2 ASN A 23 5.688 6.764 -3.186 1.00 1.05 H new ATOM 0 HB3 ASN A 23 6.729 5.355 -3.178 1.00 1.05 H new ATOM 0 HD21 ASN A 23 8.203 9.070 -4.227 1.00 2.76 H new ATOM 0 HD22 ASN A 23 6.466 8.771 -4.096 1.00 2.76 H new ATOM 437 N ARG A 24 6.701 3.601 -5.732 1.00 0.95 N ATOM 438 CA ARG A 24 6.887 2.170 -5.576 1.00 1.03 C ATOM 439 C ARG A 24 7.680 1.791 -4.312 1.00 0.94 C ATOM 440 O ARG A 24 7.801 0.583 -4.103 1.00 1.12 O ATOM 441 CB ARG A 24 7.545 1.553 -6.826 1.00 1.30 C ATOM 442 CG ARG A 24 6.682 0.476 -7.523 1.00 2.38 C ATOM 443 CD ARG A 24 6.022 0.966 -8.824 1.00 2.12 C ATOM 444 NE ARG A 24 6.946 1.705 -9.698 1.00 2.11 N ATOM 445 CZ ARG A 24 8.197 1.343 -10.020 1.00 3.55 C ATOM 446 NH1 ARG A 24 8.595 0.079 -9.843 1.00 4.59 N ATOM 447 NH2 ARG A 24 9.035 2.256 -10.507 1.00 4.64 N ATOM 0 H ARG A 24 7.366 4.042 -6.368 1.00 0.95 H new ATOM 0 HA ARG A 24 5.887 1.753 -5.456 1.00 1.03 H new ATOM 0 HB2 ARG A 24 7.762 2.348 -7.540 1.00 1.30 H new ATOM 0 HB3 ARG A 24 8.500 1.111 -6.541 1.00 1.30 H new ATOM 0 HG2 ARG A 24 7.305 -0.390 -7.745 1.00 2.38 H new ATOM 0 HG3 ARG A 24 5.906 0.142 -6.834 1.00 2.38 H new ATOM 0 HD2 ARG A 24 5.625 0.109 -9.368 1.00 2.12 H new ATOM 0 HD3 ARG A 24 5.176 1.607 -8.576 1.00 2.12 H new ATOM 0 HE ARG A 24 6.602 2.578 -10.098 1.00 2.11 H new ATOM 0 HH11 ARG A 24 7.947 -0.611 -9.463 1.00 4.59 H new ATOM 0 HH12 ARG A 24 9.546 -0.195 -10.088 1.00 4.59 H new ATOM 0 HH21 ARG A 24 8.723 3.219 -10.632 1.00 4.64 H new ATOM 0 HH22 ARG A 24 9.989 1.992 -10.755 1.00 4.64 H new ATOM 461 N TYR A 25 8.188 2.713 -3.456 1.00 0.79 N ATOM 462 CA TYR A 25 8.575 2.212 -2.132 1.00 0.80 C ATOM 463 C TYR A 25 8.236 3.269 -1.106 1.00 0.57 C ATOM 464 O TYR A 25 8.124 4.449 -1.428 1.00 0.59 O ATOM 465 CB TYR A 25 10.057 1.798 -2.018 1.00 1.26 C ATOM 466 CG TYR A 25 10.439 0.365 -2.390 1.00 1.67 C ATOM 467 CD1 TYR A 25 9.925 -0.785 -1.767 1.00 3.00 C ATOM 468 CD2 TYR A 25 11.171 0.214 -3.596 1.00 1.66 C ATOM 469 CE1 TYR A 25 10.239 -2.063 -2.278 1.00 3.39 C ATOM 470 CE2 TYR A 25 11.463 -1.055 -4.119 1.00 1.89 C ATOM 471 CZ TYR A 25 11.017 -2.198 -3.446 1.00 2.48 C ATOM 472 OH TYR A 25 11.306 -3.430 -3.960 1.00 2.87 O ATOM 0 H TYR A 25 8.327 3.707 -3.637 1.00 0.79 H new ATOM 0 HA TYR A 25 8.014 1.295 -1.954 1.00 0.80 H new ATOM 0 HB2 TYR A 25 10.640 2.471 -2.646 1.00 1.26 H new ATOM 0 HB3 TYR A 25 10.372 1.970 -0.989 1.00 1.26 H new ATOM 0 HD1 TYR A 25 9.290 -0.691 -0.898 1.00 3.00 H new ATOM 0 HD2 TYR A 25 11.510 1.094 -4.122 1.00 1.66 H new ATOM 0 HE1 TYR A 25 9.880 -2.946 -1.769 1.00 3.39 H new ATOM 0 HE2 TYR A 25 12.028 -1.149 -5.035 1.00 1.89 H new ATOM 0 HH TYR A 25 11.851 -3.328 -4.768 1.00 2.87 H new ATOM 482 N LEU A 26 8.069 2.817 0.131 1.00 0.68 N ATOM 483 CA LEU A 26 7.766 3.647 1.272 1.00 0.75 C ATOM 484 C LEU A 26 8.847 3.360 2.308 1.00 0.88 C ATOM 485 O LEU A 26 9.364 2.244 2.367 1.00 1.01 O ATOM 486 CB LEU A 26 6.393 3.264 1.835 1.00 0.91 C ATOM 487 CG LEU A 26 5.253 3.170 0.805 1.00 0.71 C ATOM 488 CD1 LEU A 26 4.053 2.551 1.530 1.00 0.85 C ATOM 489 CD2 LEU A 26 4.878 4.522 0.180 1.00 0.98 C ATOM 0 H LEU A 26 8.145 1.828 0.367 1.00 0.68 H new ATOM 0 HA LEU A 26 7.742 4.703 1.005 1.00 0.75 H new ATOM 0 HB2 LEU A 26 6.483 2.302 2.339 1.00 0.91 H new ATOM 0 HB3 LEU A 26 6.114 3.996 2.593 1.00 0.91 H new ATOM 0 HG LEU A 26 5.580 2.556 -0.034 1.00 0.71 H new ATOM 0 HD11 LEU A 26 3.215 2.463 0.838 1.00 0.85 H new ATOM 0 HD12 LEU A 26 4.322 1.562 1.901 1.00 0.85 H new ATOM 0 HD13 LEU A 26 3.766 3.187 2.368 1.00 0.85 H new ATOM 0 HD21 LEU A 26 4.068 4.380 -0.536 1.00 0.98 H new ATOM 0 HD22 LEU A 26 4.554 5.207 0.963 1.00 0.98 H new ATOM 0 HD23 LEU A 26 5.745 4.940 -0.331 1.00 0.98 H new ATOM 501 N THR A 27 9.176 4.351 3.130 1.00 1.02 N ATOM 502 CA THR A 27 10.088 4.200 4.251 1.00 1.12 C ATOM 503 C THR A 27 9.333 3.630 5.456 1.00 0.98 C ATOM 504 O THR A 27 8.107 3.622 5.463 1.00 0.82 O ATOM 505 CB THR A 27 10.685 5.584 4.552 1.00 1.27 C ATOM 506 OG1 THR A 27 9.771 6.601 4.180 1.00 1.35 O ATOM 507 CG2 THR A 27 11.982 5.778 3.764 1.00 1.29 C ATOM 0 H THR A 27 8.808 5.297 3.031 1.00 1.02 H new ATOM 0 HA THR A 27 10.894 3.504 4.019 1.00 1.12 H new ATOM 0 HB THR A 27 10.889 5.645 5.621 1.00 1.27 H new ATOM 0 HG1 THR A 27 10.160 7.479 4.377 1.00 1.35 H new ATOM 0 HG21 THR A 27 12.398 6.761 3.984 1.00 1.29 H new ATOM 0 HG22 THR A 27 12.700 5.009 4.049 1.00 1.29 H new ATOM 0 HG23 THR A 27 11.774 5.702 2.697 1.00 1.29 H new ATOM 515 N ARG A 28 10.065 3.169 6.481 1.00 1.10 N ATOM 516 CA ARG A 28 9.520 2.626 7.726 1.00 1.06 C ATOM 517 C ARG A 28 8.389 3.519 8.254 1.00 0.84 C ATOM 518 O ARG A 28 7.225 3.118 8.253 1.00 0.69 O ATOM 519 CB ARG A 28 10.677 2.488 8.736 1.00 1.37 C ATOM 520 CG ARG A 28 10.323 1.902 10.115 1.00 1.51 C ATOM 521 CD ARG A 28 10.032 0.391 10.083 1.00 1.47 C ATOM 522 NE ARG A 28 10.542 -0.303 11.282 1.00 2.00 N ATOM 523 CZ ARG A 28 10.093 -0.181 12.544 1.00 2.71 C ATOM 524 NH1 ARG A 28 9.019 0.571 12.806 1.00 3.25 N ATOM 525 NH2 ARG A 28 10.730 -0.807 13.541 1.00 3.80 N ATOM 0 H ARG A 28 11.085 3.165 6.462 1.00 1.10 H new ATOM 0 HA ARG A 28 9.081 1.643 7.557 1.00 1.06 H new ATOM 0 HB2 ARG A 28 11.448 1.861 8.287 1.00 1.37 H new ATOM 0 HB3 ARG A 28 11.116 3.474 8.888 1.00 1.37 H new ATOM 0 HG2 ARG A 28 11.147 2.091 10.804 1.00 1.51 H new ATOM 0 HG3 ARG A 28 9.451 2.424 10.510 1.00 1.51 H new ATOM 0 HD2 ARG A 28 8.957 0.232 10.004 1.00 1.47 H new ATOM 0 HD3 ARG A 28 10.485 -0.045 9.193 1.00 1.47 H new ATOM 0 HE ARG A 28 11.321 -0.946 11.137 1.00 2.00 H new ATOM 0 HH11 ARG A 28 8.538 1.054 12.048 1.00 3.25 H new ATOM 0 HH12 ARG A 28 8.681 0.661 13.764 1.00 3.25 H new ATOM 0 HH21 ARG A 28 11.554 -1.375 13.343 1.00 3.80 H new ATOM 0 HH22 ARG A 28 10.392 -0.716 14.499 1.00 3.80 H new ATOM 539 N ARG A 29 8.741 4.735 8.690 1.00 0.93 N ATOM 540 CA ARG A 29 7.798 5.703 9.236 1.00 0.90 C ATOM 541 C ARG A 29 6.601 5.869 8.308 1.00 0.73 C ATOM 542 O ARG A 29 5.475 5.743 8.760 1.00 0.64 O ATOM 543 CB ARG A 29 8.500 7.044 9.502 1.00 1.16 C ATOM 544 CG ARG A 29 7.507 8.147 9.913 1.00 1.64 C ATOM 545 CD ARG A 29 8.182 9.470 10.302 1.00 2.41 C ATOM 546 NE ARG A 29 8.960 9.356 11.549 1.00 2.85 N ATOM 547 CZ ARG A 29 10.270 9.071 11.653 1.00 3.78 C ATOM 548 NH1 ARG A 29 11.014 8.898 10.554 1.00 4.52 N ATOM 549 NH2 ARG A 29 10.827 8.943 12.862 1.00 5.06 N ATOM 0 H ARG A 29 9.703 5.073 8.671 1.00 0.93 H new ATOM 0 HA ARG A 29 7.424 5.330 10.189 1.00 0.90 H new ATOM 0 HB2 ARG A 29 9.243 6.914 10.289 1.00 1.16 H new ATOM 0 HB3 ARG A 29 9.037 7.356 8.606 1.00 1.16 H new ATOM 0 HG2 ARG A 29 6.818 8.329 9.088 1.00 1.64 H new ATOM 0 HG3 ARG A 29 6.911 7.792 10.754 1.00 1.64 H new ATOM 0 HD2 ARG A 29 8.840 9.791 9.494 1.00 2.41 H new ATOM 0 HD3 ARG A 29 7.422 10.242 10.420 1.00 2.41 H new ATOM 0 HE ARG A 29 8.453 9.509 12.421 1.00 2.85 H new ATOM 0 HH11 ARG A 29 10.588 8.982 9.631 1.00 4.52 H new ATOM 0 HH12 ARG A 29 12.007 8.682 10.639 1.00 4.52 H new ATOM 0 HH21 ARG A 29 10.259 9.061 13.701 1.00 5.06 H new ATOM 0 HH22 ARG A 29 11.820 8.727 12.946 1.00 5.06 H new ATOM 563 N ARG A 30 6.842 6.155 7.030 1.00 0.78 N ATOM 564 CA ARG A 30 5.793 6.332 6.038 1.00 0.70 C ATOM 565 C ARG A 30 4.836 5.123 5.984 1.00 0.63 C ATOM 566 O ARG A 30 3.626 5.277 6.112 1.00 0.62 O ATOM 567 CB ARG A 30 6.473 6.640 4.694 1.00 0.81 C ATOM 568 CG ARG A 30 5.580 7.334 3.661 1.00 0.80 C ATOM 569 CD ARG A 30 5.169 8.754 4.058 1.00 1.20 C ATOM 570 NE ARG A 30 4.533 9.450 2.928 1.00 2.00 N ATOM 571 CZ ARG A 30 5.186 10.065 1.929 1.00 2.91 C ATOM 572 NH1 ARG A 30 6.526 10.030 1.891 1.00 3.53 N ATOM 573 NH2 ARG A 30 4.499 10.702 0.976 1.00 3.73 N ATOM 0 H ARG A 30 7.783 6.271 6.654 1.00 0.78 H new ATOM 0 HA ARG A 30 5.148 7.169 6.308 1.00 0.70 H new ATOM 0 HB2 ARG A 30 7.344 7.269 4.880 1.00 0.81 H new ATOM 0 HB3 ARG A 30 6.839 5.706 4.267 1.00 0.81 H new ATOM 0 HG2 ARG A 30 6.105 7.371 2.706 1.00 0.80 H new ATOM 0 HG3 ARG A 30 4.682 6.735 3.509 1.00 0.80 H new ATOM 0 HD2 ARG A 30 4.480 8.715 4.901 1.00 1.20 H new ATOM 0 HD3 ARG A 30 6.045 9.312 4.388 1.00 1.20 H new ATOM 0 HE ARG A 30 3.513 9.467 2.902 1.00 2.00 H new ATOM 0 HH11 ARG A 30 7.044 9.538 2.619 1.00 3.53 H new ATOM 0 HH12 ARG A 30 7.027 10.496 1.134 1.00 3.53 H new ATOM 0 HH21 ARG A 30 3.480 10.721 1.008 1.00 3.73 H new ATOM 0 HH22 ARG A 30 4.994 11.170 0.217 1.00 3.73 H new ATOM 587 N ARG A 31 5.348 3.908 5.774 1.00 0.67 N ATOM 588 CA ARG A 31 4.511 2.713 5.686 1.00 0.72 C ATOM 589 C ARG A 31 3.712 2.536 6.993 1.00 0.65 C ATOM 590 O ARG A 31 2.535 2.173 6.967 1.00 0.65 O ATOM 591 CB ARG A 31 5.384 1.488 5.327 1.00 0.89 C ATOM 592 CG ARG A 31 4.712 0.452 4.406 1.00 1.18 C ATOM 593 CD ARG A 31 4.797 -0.977 4.956 1.00 0.74 C ATOM 594 NE ARG A 31 4.136 -1.053 6.261 1.00 2.59 N ATOM 595 CZ ARG A 31 4.734 -1.123 7.460 1.00 3.74 C ATOM 596 NH1 ARG A 31 6.065 -1.141 7.545 1.00 3.57 N ATOM 597 NH2 ARG A 31 4.001 -1.136 8.578 1.00 5.90 N ATOM 0 H ARG A 31 6.346 3.727 5.661 1.00 0.67 H new ATOM 0 HA ARG A 31 3.778 2.819 4.886 1.00 0.72 H new ATOM 0 HB2 ARG A 31 6.296 1.840 4.846 1.00 0.89 H new ATOM 0 HB3 ARG A 31 5.682 0.991 6.250 1.00 0.89 H new ATOM 0 HG2 ARG A 31 3.665 0.721 4.267 1.00 1.18 H new ATOM 0 HG3 ARG A 31 5.183 0.487 3.424 1.00 1.18 H new ATOM 0 HD2 ARG A 31 4.327 -1.672 4.260 1.00 0.74 H new ATOM 0 HD3 ARG A 31 5.841 -1.278 5.050 1.00 0.74 H new ATOM 0 HE ARG A 31 3.116 -1.053 6.258 1.00 2.59 H new ATOM 0 HH11 ARG A 31 6.631 -1.101 6.697 1.00 3.57 H new ATOM 0 HH12 ARG A 31 6.517 -1.194 8.458 1.00 3.57 H new ATOM 0 HH21 ARG A 31 2.984 -1.093 8.521 1.00 5.90 H new ATOM 0 HH22 ARG A 31 4.459 -1.189 9.488 1.00 5.90 H new ATOM 611 N ILE A 32 4.350 2.783 8.150 1.00 0.62 N ATOM 612 CA ILE A 32 3.660 2.831 9.439 1.00 0.61 C ATOM 613 C ILE A 32 2.613 3.956 9.449 1.00 0.54 C ATOM 614 O ILE A 32 1.537 3.772 10.018 1.00 0.48 O ATOM 615 CB ILE A 32 4.663 2.918 10.619 1.00 0.62 C ATOM 616 CG1 ILE A 32 5.160 1.524 11.053 1.00 0.62 C ATOM 617 CG2 ILE A 32 4.046 3.563 11.872 1.00 0.70 C ATOM 618 CD1 ILE A 32 6.218 0.931 10.130 1.00 1.91 C ATOM 0 H ILE A 32 5.354 2.953 8.212 1.00 0.62 H new ATOM 0 HA ILE A 32 3.119 1.896 9.580 1.00 0.61 H new ATOM 0 HB ILE A 32 5.483 3.529 10.240 1.00 0.62 H new ATOM 0 HG12 ILE A 32 5.568 1.592 12.061 1.00 0.62 H new ATOM 0 HG13 ILE A 32 4.309 0.844 11.099 1.00 0.62 H new ATOM 0 HG21 ILE A 32 4.791 3.599 12.667 1.00 0.70 H new ATOM 0 HG22 ILE A 32 3.718 4.575 11.636 1.00 0.70 H new ATOM 0 HG23 ILE A 32 3.191 2.972 12.202 1.00 0.70 H new ATOM 0 HD11 ILE A 32 6.517 -0.049 10.501 1.00 1.91 H new ATOM 0 HD12 ILE A 32 5.808 0.829 9.125 1.00 1.91 H new ATOM 0 HD13 ILE A 32 7.087 1.589 10.102 1.00 1.91 H new ATOM 630 N GLU A 33 2.902 5.109 8.836 1.00 0.60 N ATOM 631 CA GLU A 33 1.992 6.242 8.818 1.00 0.60 C ATOM 632 C GLU A 33 0.711 5.792 8.134 1.00 0.56 C ATOM 633 O GLU A 33 -0.335 5.729 8.762 1.00 0.62 O ATOM 634 CB GLU A 33 2.654 7.540 8.289 1.00 0.66 C ATOM 635 CG GLU A 33 2.305 8.073 6.885 1.00 0.69 C ATOM 636 CD GLU A 33 0.918 8.691 6.774 1.00 2.16 C ATOM 637 OE1 GLU A 33 0.254 8.806 7.824 1.00 3.62 O ATOM 638 OE2 GLU A 33 0.571 9.055 5.632 1.00 2.62 O ATOM 0 H GLU A 33 3.777 5.276 8.339 1.00 0.60 H new ATOM 0 HA GLU A 33 1.719 6.551 9.827 1.00 0.60 H new ATOM 0 HB2 GLU A 33 2.425 8.333 9.001 1.00 0.66 H new ATOM 0 HB3 GLU A 33 3.733 7.387 8.318 1.00 0.66 H new ATOM 0 HG2 GLU A 33 3.046 8.819 6.598 1.00 0.69 H new ATOM 0 HG3 GLU A 33 2.383 7.255 6.169 1.00 0.69 H new ATOM 645 N ILE A 34 0.823 5.294 6.907 1.00 0.56 N ATOM 646 CA ILE A 34 -0.292 4.653 6.229 1.00 0.58 C ATOM 647 C ILE A 34 -0.925 3.534 7.081 1.00 0.51 C ATOM 648 O ILE A 34 -2.149 3.461 7.150 1.00 0.60 O ATOM 649 CB ILE A 34 0.159 4.262 4.811 1.00 0.65 C ATOM 650 CG1 ILE A 34 -0.013 5.442 3.841 1.00 1.21 C ATOM 651 CG2 ILE A 34 -0.566 3.051 4.246 1.00 1.94 C ATOM 652 CD1 ILE A 34 1.329 5.738 3.175 1.00 2.62 C ATOM 0 H ILE A 34 1.683 5.324 6.360 1.00 0.56 H new ATOM 0 HA ILE A 34 -1.125 5.344 6.104 1.00 0.58 H new ATOM 0 HB ILE A 34 1.211 3.993 4.908 1.00 0.65 H new ATOM 0 HG12 ILE A 34 -0.763 5.203 3.087 1.00 1.21 H new ATOM 0 HG13 ILE A 34 -0.369 6.321 4.377 1.00 1.21 H new ATOM 0 HG21 ILE A 34 -0.193 2.838 3.244 1.00 1.94 H new ATOM 0 HG22 ILE A 34 -0.390 2.189 4.889 1.00 1.94 H new ATOM 0 HG23 ILE A 34 -1.635 3.256 4.199 1.00 1.94 H new ATOM 0 HD11 ILE A 34 1.216 6.574 2.485 1.00 2.62 H new ATOM 0 HD12 ILE A 34 2.065 5.993 3.937 1.00 2.62 H new ATOM 0 HD13 ILE A 34 1.665 4.858 2.627 1.00 2.62 H new ATOM 664 N ALA A 35 -0.157 2.693 7.786 1.00 0.45 N ATOM 665 CA ALA A 35 -0.775 1.712 8.686 1.00 0.46 C ATOM 666 C ALA A 35 -1.735 2.368 9.693 1.00 0.48 C ATOM 667 O ALA A 35 -2.865 1.899 9.846 1.00 0.56 O ATOM 668 CB ALA A 35 0.270 0.831 9.384 1.00 0.46 C ATOM 0 H ALA A 35 0.862 2.670 7.754 1.00 0.45 H new ATOM 0 HA ALA A 35 -1.378 1.055 8.060 1.00 0.46 H new ATOM 0 HB1 ALA A 35 -0.233 0.120 10.040 1.00 0.46 H new ATOM 0 HB2 ALA A 35 0.847 0.288 8.635 1.00 0.46 H new ATOM 0 HB3 ALA A 35 0.939 1.458 9.973 1.00 0.46 H new ATOM 674 N HIS A 36 -1.294 3.442 10.365 1.00 0.52 N ATOM 675 CA HIS A 36 -2.046 4.091 11.445 1.00 0.63 C ATOM 676 C HIS A 36 -3.082 5.108 10.936 1.00 0.52 C ATOM 677 O HIS A 36 -4.082 5.362 11.602 1.00 0.69 O ATOM 678 CB HIS A 36 -1.080 4.646 12.513 1.00 0.89 C ATOM 679 CG HIS A 36 -1.057 6.144 12.707 1.00 1.50 C ATOM 680 ND1 HIS A 36 -1.435 6.822 13.847 1.00 2.54 N ATOM 681 CD2 HIS A 36 -0.517 7.062 11.850 1.00 2.70 C ATOM 682 CE1 HIS A 36 -1.127 8.119 13.668 1.00 3.61 C ATOM 683 NE2 HIS A 36 -0.560 8.314 12.468 1.00 3.90 N ATOM 0 H HIS A 36 -0.397 3.887 10.171 1.00 0.52 H new ATOM 0 HA HIS A 36 -2.656 3.333 11.936 1.00 0.63 H new ATOM 0 HB2 HIS A 36 -1.331 4.185 13.468 1.00 0.89 H new ATOM 0 HB3 HIS A 36 -0.071 4.322 12.258 1.00 0.89 H new ATOM 0 HD2 HIS A 36 -0.125 6.855 10.865 1.00 2.70 H new ATOM 0 HE1 HIS A 36 -1.311 8.898 14.393 1.00 3.61 H new ATOM 0 HE2 HIS A 36 -0.227 9.198 12.084 1.00 3.90 H new ATOM 691 N ALA A 37 -2.838 5.683 9.760 1.00 0.47 N ATOM 692 CA ALA A 37 -3.685 6.658 9.088 1.00 0.41 C ATOM 693 C ALA A 37 -4.806 5.965 8.334 1.00 0.41 C ATOM 694 O ALA A 37 -5.893 6.527 8.217 1.00 0.57 O ATOM 695 CB ALA A 37 -2.819 7.541 8.183 1.00 0.48 C ATOM 0 H ALA A 37 -1.998 5.467 9.224 1.00 0.47 H new ATOM 0 HA ALA A 37 -4.165 7.304 9.823 1.00 0.41 H new ATOM 0 HB1 ALA A 37 -3.449 8.273 7.678 1.00 0.48 H new ATOM 0 HB2 ALA A 37 -2.073 8.059 8.786 1.00 0.48 H new ATOM 0 HB3 ALA A 37 -2.318 6.920 7.441 1.00 0.48 H new ATOM 701 N LEU A 38 -4.548 4.752 7.833 1.00 0.36 N ATOM 702 CA LEU A 38 -5.476 4.058 6.960 1.00 0.42 C ATOM 703 C LEU A 38 -6.296 3.005 7.716 1.00 0.55 C ATOM 704 O LEU A 38 -7.480 3.243 7.934 1.00 0.93 O ATOM 705 CB LEU A 38 -4.699 3.560 5.732 1.00 0.39 C ATOM 706 CG LEU A 38 -5.475 3.569 4.415 1.00 0.52 C ATOM 707 CD1 LEU A 38 -6.172 4.917 4.185 1.00 0.57 C ATOM 708 CD2 LEU A 38 -4.447 3.337 3.298 1.00 0.58 C ATOM 0 H LEU A 38 -3.691 4.233 8.026 1.00 0.36 H new ATOM 0 HA LEU A 38 -6.248 4.731 6.587 1.00 0.42 H new ATOM 0 HB2 LEU A 38 -3.808 4.176 5.613 1.00 0.39 H new ATOM 0 HB3 LEU A 38 -4.359 2.543 5.927 1.00 0.39 H new ATOM 0 HG LEU A 38 -6.247 2.799 4.432 1.00 0.52 H new ATOM 0 HD11 LEU A 38 -6.715 4.889 3.240 1.00 0.57 H new ATOM 0 HD12 LEU A 38 -6.871 5.109 4.999 1.00 0.57 H new ATOM 0 HD13 LEU A 38 -5.426 5.711 4.152 1.00 0.57 H new ATOM 0 HD21 LEU A 38 -4.953 3.335 2.333 1.00 0.58 H new ATOM 0 HD22 LEU A 38 -3.704 4.134 3.316 1.00 0.58 H new ATOM 0 HD23 LEU A 38 -3.954 2.377 3.451 1.00 0.58 H new ATOM 720 N SER A 39 -5.689 1.871 8.113 1.00 1.03 N ATOM 721 CA SER A 39 -6.238 0.787 8.955 1.00 1.18 C ATOM 722 C SER A 39 -5.797 -0.581 8.409 1.00 1.09 C ATOM 723 O SER A 39 -6.616 -1.326 7.874 1.00 1.34 O ATOM 724 CB SER A 39 -7.774 0.848 9.133 1.00 1.55 C ATOM 725 OG SER A 39 -8.269 -0.221 9.920 1.00 2.44 O ATOM 0 H SER A 39 -4.729 1.672 7.833 1.00 1.03 H new ATOM 0 HA SER A 39 -5.826 0.931 9.954 1.00 1.18 H new ATOM 0 HB2 SER A 39 -8.046 1.795 9.599 1.00 1.55 H new ATOM 0 HB3 SER A 39 -8.252 0.826 8.154 1.00 1.55 H new ATOM 0 HG SER A 39 -9.242 -0.140 10.006 1.00 2.44 H new ATOM 731 N LEU A 40 -4.498 -0.896 8.476 1.00 0.85 N ATOM 732 CA LEU A 40 -3.931 -2.163 8.015 1.00 0.78 C ATOM 733 C LEU A 40 -2.707 -2.490 8.883 1.00 0.64 C ATOM 734 O LEU A 40 -2.283 -1.668 9.693 1.00 0.65 O ATOM 735 CB LEU A 40 -3.530 -2.067 6.528 1.00 0.79 C ATOM 736 CG LEU A 40 -4.609 -2.464 5.509 1.00 1.03 C ATOM 737 CD1 LEU A 40 -4.282 -1.910 4.111 1.00 1.01 C ATOM 738 CD2 LEU A 40 -4.759 -3.989 5.436 1.00 1.24 C ATOM 0 H LEU A 40 -3.799 -0.261 8.861 1.00 0.85 H new ATOM 0 HA LEU A 40 -4.673 -2.956 8.107 1.00 0.78 H new ATOM 0 HB2 LEU A 40 -3.224 -1.042 6.321 1.00 0.79 H new ATOM 0 HB3 LEU A 40 -2.657 -2.699 6.367 1.00 0.79 H new ATOM 0 HG LEU A 40 -5.551 -2.031 5.846 1.00 1.03 H new ATOM 0 HD11 LEU A 40 -5.063 -2.207 3.410 1.00 1.01 H new ATOM 0 HD12 LEU A 40 -4.227 -0.822 4.154 1.00 1.01 H new ATOM 0 HD13 LEU A 40 -3.324 -2.308 3.777 1.00 1.01 H new ATOM 0 HD21 LEU A 40 -5.529 -4.244 4.708 1.00 1.24 H new ATOM 0 HD22 LEU A 40 -3.811 -4.434 5.133 1.00 1.24 H new ATOM 0 HD23 LEU A 40 -5.044 -4.374 6.415 1.00 1.24 H new ATOM 750 N THR A 41 -2.110 -3.666 8.663 1.00 0.67 N ATOM 751 CA THR A 41 -0.959 -4.204 9.390 1.00 0.70 C ATOM 752 C THR A 41 0.281 -4.205 8.487 1.00 0.68 C ATOM 753 O THR A 41 0.127 -4.291 7.273 1.00 0.62 O ATOM 754 CB THR A 41 -1.274 -5.658 9.806 1.00 0.83 C ATOM 755 OG1 THR A 41 -2.614 -5.995 9.507 1.00 1.14 O ATOM 756 CG2 THR A 41 -1.005 -5.951 11.286 1.00 1.19 C ATOM 0 H THR A 41 -2.435 -4.301 7.934 1.00 0.67 H new ATOM 0 HA THR A 41 -0.764 -3.587 10.267 1.00 0.70 H new ATOM 0 HB THR A 41 -0.590 -6.274 9.222 1.00 0.83 H new ATOM 0 HG1 THR A 41 -2.834 -6.857 9.919 1.00 1.14 H new ATOM 0 HG21 THR A 41 -1.250 -6.991 11.501 1.00 1.19 H new ATOM 0 HG22 THR A 41 0.047 -5.773 11.507 1.00 1.19 H new ATOM 0 HG23 THR A 41 -1.621 -5.298 11.904 1.00 1.19 H new ATOM 764 N GLU A 42 1.493 -4.195 9.065 1.00 0.85 N ATOM 765 CA GLU A 42 2.771 -4.299 8.351 1.00 1.00 C ATOM 766 C GLU A 42 2.687 -5.280 7.185 1.00 0.86 C ATOM 767 O GLU A 42 2.699 -4.878 6.022 1.00 0.83 O ATOM 768 CB GLU A 42 3.880 -4.689 9.360 1.00 1.37 C ATOM 769 CG GLU A 42 5.217 -5.198 8.790 1.00 2.82 C ATOM 770 CD GLU A 42 5.982 -4.108 8.070 1.00 3.21 C ATOM 771 OE1 GLU A 42 6.668 -3.337 8.778 1.00 3.30 O ATOM 772 OE2 GLU A 42 5.809 -3.985 6.841 1.00 4.51 O ATOM 0 H GLU A 42 1.612 -4.112 10.075 1.00 0.85 H new ATOM 0 HA GLU A 42 3.017 -3.332 7.912 1.00 1.00 H new ATOM 0 HB2 GLU A 42 4.090 -3.818 9.982 1.00 1.37 H new ATOM 0 HB3 GLU A 42 3.480 -5.461 10.017 1.00 1.37 H new ATOM 0 HG2 GLU A 42 5.829 -5.594 9.601 1.00 2.82 H new ATOM 0 HG3 GLU A 42 5.027 -6.022 8.102 1.00 2.82 H new ATOM 779 N ARG A 43 2.561 -6.568 7.509 1.00 0.93 N ATOM 780 CA ARG A 43 2.602 -7.615 6.503 1.00 0.86 C ATOM 781 C ARG A 43 1.526 -7.389 5.440 1.00 0.78 C ATOM 782 O ARG A 43 1.751 -7.638 4.262 1.00 0.81 O ATOM 783 CB ARG A 43 2.519 -9.001 7.167 1.00 1.07 C ATOM 784 CG ARG A 43 1.143 -9.351 7.760 1.00 1.77 C ATOM 785 CD ARG A 43 1.211 -10.567 8.701 1.00 2.37 C ATOM 786 NE ARG A 43 2.052 -11.663 8.187 1.00 3.24 N ATOM 787 CZ ARG A 43 1.761 -12.484 7.164 1.00 4.30 C ATOM 788 NH1 ARG A 43 0.590 -12.371 6.529 1.00 4.64 N ATOM 789 NH2 ARG A 43 2.648 -13.409 6.779 1.00 5.73 N ATOM 0 H ARG A 43 2.430 -6.905 8.463 1.00 0.93 H new ATOM 0 HA ARG A 43 3.558 -7.576 5.981 1.00 0.86 H new ATOM 0 HB2 ARG A 43 2.784 -9.758 6.429 1.00 1.07 H new ATOM 0 HB3 ARG A 43 3.265 -9.054 7.960 1.00 1.07 H new ATOM 0 HG2 ARG A 43 0.755 -8.491 8.306 1.00 1.77 H new ATOM 0 HG3 ARG A 43 0.442 -9.558 6.951 1.00 1.77 H new ATOM 0 HD2 ARG A 43 1.597 -10.246 9.668 1.00 2.37 H new ATOM 0 HD3 ARG A 43 0.202 -10.943 8.870 1.00 2.37 H new ATOM 0 HE ARG A 43 2.945 -11.813 8.655 1.00 3.24 H new ATOM 0 HH11 ARG A 43 -0.082 -11.662 6.821 1.00 4.64 H new ATOM 0 HH12 ARG A 43 0.369 -12.994 5.752 1.00 4.64 H new ATOM 0 HH21 ARG A 43 3.543 -13.490 7.262 1.00 5.73 H new ATOM 0 HH22 ARG A 43 2.429 -14.033 6.003 1.00 5.73 H new ATOM 803 N GLN A 44 0.347 -6.942 5.869 1.00 0.69 N ATOM 804 CA GLN A 44 -0.827 -6.801 5.027 1.00 0.63 C ATOM 805 C GLN A 44 -0.611 -5.677 4.014 1.00 0.51 C ATOM 806 O GLN A 44 -0.824 -5.860 2.817 1.00 0.45 O ATOM 807 CB GLN A 44 -2.050 -6.581 5.936 1.00 0.74 C ATOM 808 CG GLN A 44 -3.145 -7.619 5.662 1.00 1.14 C ATOM 809 CD GLN A 44 -4.184 -7.654 6.778 1.00 1.58 C ATOM 810 OE1 GLN A 44 -5.294 -7.165 6.621 1.00 3.08 O ATOM 811 NE2 GLN A 44 -3.824 -8.241 7.916 1.00 2.63 N ATOM 0 H GLN A 44 0.184 -6.663 6.836 1.00 0.69 H new ATOM 0 HA GLN A 44 -1.007 -7.702 4.441 1.00 0.63 H new ATOM 0 HB2 GLN A 44 -1.744 -6.640 6.981 1.00 0.74 H new ATOM 0 HB3 GLN A 44 -2.448 -5.579 5.776 1.00 0.74 H new ATOM 0 HG2 GLN A 44 -3.635 -7.389 4.716 1.00 1.14 H new ATOM 0 HG3 GLN A 44 -2.693 -8.605 5.555 1.00 1.14 H new ATOM 0 HE21 GLN A 44 -2.889 -8.638 8.012 1.00 2.63 H new ATOM 0 HE22 GLN A 44 -4.483 -8.294 8.693 1.00 2.63 H new ATOM 820 N ILE A 45 -0.154 -4.516 4.495 1.00 0.52 N ATOM 821 CA ILE A 45 0.247 -3.413 3.639 1.00 0.49 C ATOM 822 C ILE A 45 1.307 -3.915 2.674 1.00 0.44 C ATOM 823 O ILE A 45 1.195 -3.721 1.465 1.00 0.39 O ATOM 824 CB ILE A 45 0.738 -2.220 4.490 1.00 0.60 C ATOM 825 CG1 ILE A 45 -0.466 -1.682 5.283 1.00 0.84 C ATOM 826 CG2 ILE A 45 1.357 -1.140 3.588 1.00 0.57 C ATOM 827 CD1 ILE A 45 -0.523 -0.170 5.434 1.00 0.66 C ATOM 0 H ILE A 45 -0.055 -4.322 5.491 1.00 0.52 H new ATOM 0 HA ILE A 45 -0.602 -3.048 3.060 1.00 0.49 H new ATOM 0 HB ILE A 45 1.517 -2.533 5.185 1.00 0.60 H new ATOM 0 HG12 ILE A 45 -1.381 -2.016 4.794 1.00 0.84 H new ATOM 0 HG13 ILE A 45 -0.454 -2.129 6.277 1.00 0.84 H new ATOM 0 HG21 ILE A 45 1.698 -0.306 4.201 1.00 0.57 H new ATOM 0 HG22 ILE A 45 2.203 -1.561 3.044 1.00 0.57 H new ATOM 0 HG23 ILE A 45 0.609 -0.786 2.878 1.00 0.57 H new ATOM 0 HD11 ILE A 45 -1.408 0.105 6.008 1.00 0.66 H new ATOM 0 HD12 ILE A 45 0.369 0.178 5.954 1.00 0.66 H new ATOM 0 HD13 ILE A 45 -0.571 0.293 4.448 1.00 0.66 H new ATOM 839 N LYS A 46 2.353 -4.544 3.212 1.00 0.47 N ATOM 840 CA LYS A 46 3.473 -4.973 2.403 1.00 0.44 C ATOM 841 C LYS A 46 2.995 -5.929 1.300 1.00 0.39 C ATOM 842 O LYS A 46 3.441 -5.814 0.163 1.00 0.41 O ATOM 843 CB LYS A 46 4.569 -5.570 3.302 1.00 0.50 C ATOM 844 CG LYS A 46 5.982 -5.214 2.816 1.00 0.71 C ATOM 845 CD LYS A 46 6.875 -6.463 2.805 1.00 1.56 C ATOM 846 CE LYS A 46 8.328 -6.153 2.401 1.00 2.40 C ATOM 847 NZ LYS A 46 9.240 -6.049 3.563 1.00 2.95 N ATOM 0 H LYS A 46 2.439 -4.763 4.204 1.00 0.47 H new ATOM 0 HA LYS A 46 3.919 -4.119 1.894 1.00 0.44 H new ATOM 0 HB2 LYS A 46 4.436 -5.208 4.322 1.00 0.50 H new ATOM 0 HB3 LYS A 46 4.460 -6.654 3.332 1.00 0.50 H new ATOM 0 HG2 LYS A 46 5.932 -4.786 1.815 1.00 0.71 H new ATOM 0 HG3 LYS A 46 6.416 -4.454 3.466 1.00 0.71 H new ATOM 0 HD2 LYS A 46 6.867 -6.919 3.795 1.00 1.56 H new ATOM 0 HD3 LYS A 46 6.459 -7.196 2.114 1.00 1.56 H new ATOM 0 HE2 LYS A 46 8.688 -6.934 1.732 1.00 2.40 H new ATOM 0 HE3 LYS A 46 8.353 -5.218 1.842 1.00 2.40 H new ATOM 0 HZ1 LYS A 46 10.203 -5.839 3.231 1.00 2.95 H new ATOM 0 HZ2 LYS A 46 8.917 -5.286 4.191 1.00 2.95 H new ATOM 0 HZ3 LYS A 46 9.242 -6.949 4.084 1.00 2.95 H new ATOM 861 N ILE A 47 2.086 -6.857 1.628 1.00 0.40 N ATOM 862 CA ILE A 47 1.421 -7.754 0.683 1.00 0.40 C ATOM 863 C ILE A 47 0.640 -6.956 -0.364 1.00 0.34 C ATOM 864 O ILE A 47 0.823 -7.195 -1.554 1.00 0.36 O ATOM 865 CB ILE A 47 0.542 -8.791 1.423 1.00 0.50 C ATOM 866 CG1 ILE A 47 1.442 -9.919 1.966 1.00 0.79 C ATOM 867 CG2 ILE A 47 -0.554 -9.376 0.513 1.00 0.64 C ATOM 868 CD1 ILE A 47 0.680 -10.987 2.761 1.00 1.62 C ATOM 0 H ILE A 47 1.786 -7.006 2.591 1.00 0.40 H new ATOM 0 HA ILE A 47 2.182 -8.321 0.146 1.00 0.40 H new ATOM 0 HB ILE A 47 0.037 -8.284 2.246 1.00 0.50 H new ATOM 0 HG12 ILE A 47 1.954 -10.397 1.131 1.00 0.79 H new ATOM 0 HG13 ILE A 47 2.211 -9.483 2.604 1.00 0.79 H new ATOM 0 HG21 ILE A 47 -1.146 -10.099 1.075 1.00 0.64 H new ATOM 0 HG22 ILE A 47 -1.201 -8.573 0.160 1.00 0.64 H new ATOM 0 HG23 ILE A 47 -0.092 -9.871 -0.341 1.00 0.64 H new ATOM 0 HD11 ILE A 47 1.378 -11.747 3.111 1.00 1.62 H new ATOM 0 HD12 ILE A 47 0.190 -10.523 3.617 1.00 1.62 H new ATOM 0 HD13 ILE A 47 -0.070 -11.451 2.121 1.00 1.62 H new ATOM 880 N TRP A 48 -0.241 -6.035 0.045 1.00 0.32 N ATOM 881 CA TRP A 48 -1.040 -5.252 -0.895 1.00 0.32 C ATOM 882 C TRP A 48 -0.106 -4.530 -1.880 1.00 0.33 C ATOM 883 O TRP A 48 -0.259 -4.641 -3.099 1.00 0.38 O ATOM 884 CB TRP A 48 -1.977 -4.307 -0.118 1.00 0.35 C ATOM 885 CG TRP A 48 -2.968 -3.507 -0.922 1.00 0.46 C ATOM 886 CD1 TRP A 48 -4.314 -3.660 -0.905 1.00 0.69 C ATOM 887 CD2 TRP A 48 -2.713 -2.412 -1.854 1.00 0.45 C ATOM 888 NE1 TRP A 48 -4.906 -2.753 -1.764 1.00 0.82 N ATOM 889 CE2 TRP A 48 -3.957 -1.995 -2.421 1.00 0.64 C ATOM 890 CE3 TRP A 48 -1.560 -1.701 -2.250 1.00 0.37 C ATOM 891 CZ2 TRP A 48 -4.028 -0.991 -3.399 1.00 0.67 C ATOM 892 CZ3 TRP A 48 -1.612 -0.734 -3.265 1.00 0.42 C ATOM 893 CH2 TRP A 48 -2.844 -0.400 -3.850 1.00 0.52 C ATOM 0 H TRP A 48 -0.416 -5.816 1.026 1.00 0.32 H new ATOM 0 HA TRP A 48 -1.684 -5.897 -1.493 1.00 0.32 H new ATOM 0 HB2 TRP A 48 -2.532 -4.902 0.607 1.00 0.35 H new ATOM 0 HB3 TRP A 48 -1.360 -3.610 0.448 1.00 0.35 H new ATOM 0 HD1 TRP A 48 -4.847 -4.385 -0.307 1.00 0.69 H new ATOM 0 HE1 TRP A 48 -5.913 -2.656 -1.895 1.00 0.82 H new ATOM 0 HE3 TRP A 48 -0.619 -1.905 -1.762 1.00 0.37 H new ATOM 0 HZ2 TRP A 48 -4.982 -0.680 -3.797 1.00 0.67 H new ATOM 0 HZ3 TRP A 48 -0.706 -0.247 -3.596 1.00 0.42 H new ATOM 0 HH2 TRP A 48 -2.877 0.319 -4.655 1.00 0.52 H new ATOM 904 N PHE A 49 0.905 -3.836 -1.345 1.00 0.32 N ATOM 905 CA PHE A 49 1.925 -3.176 -2.152 1.00 0.37 C ATOM 906 C PHE A 49 2.626 -4.181 -3.058 1.00 0.40 C ATOM 907 O PHE A 49 2.836 -3.892 -4.235 1.00 0.45 O ATOM 908 CB PHE A 49 2.942 -2.430 -1.275 1.00 0.41 C ATOM 909 CG PHE A 49 2.596 -0.973 -1.042 1.00 0.53 C ATOM 910 CD1 PHE A 49 2.937 -0.009 -2.008 1.00 1.43 C ATOM 911 CD2 PHE A 49 1.925 -0.580 0.125 1.00 2.02 C ATOM 912 CE1 PHE A 49 2.537 1.328 -1.844 1.00 1.34 C ATOM 913 CE2 PHE A 49 1.630 0.776 0.339 1.00 2.20 C ATOM 914 CZ PHE A 49 1.848 1.712 -0.685 1.00 0.94 C ATOM 0 H PHE A 49 1.035 -3.719 -0.340 1.00 0.32 H new ATOM 0 HA PHE A 49 1.426 -2.436 -2.778 1.00 0.37 H new ATOM 0 HB2 PHE A 49 3.016 -2.935 -0.312 1.00 0.41 H new ATOM 0 HB3 PHE A 49 3.925 -2.490 -1.743 1.00 0.41 H new ATOM 0 HD1 PHE A 49 3.508 -0.297 -2.878 1.00 1.43 H new ATOM 0 HD2 PHE A 49 1.636 -1.319 0.858 1.00 2.02 H new ATOM 0 HE1 PHE A 49 2.760 2.058 -2.609 1.00 1.34 H new ATOM 0 HE2 PHE A 49 1.235 1.099 1.291 1.00 2.20 H new ATOM 0 HZ PHE A 49 1.486 2.724 -0.580 1.00 0.94 H new ATOM 924 N GLN A 50 2.995 -5.351 -2.528 1.00 0.40 N ATOM 925 CA GLN A 50 3.643 -6.392 -3.305 1.00 0.49 C ATOM 926 C GLN A 50 2.767 -6.758 -4.485 1.00 0.51 C ATOM 927 O GLN A 50 3.266 -6.857 -5.596 1.00 0.54 O ATOM 928 CB GLN A 50 3.936 -7.632 -2.448 1.00 0.53 C ATOM 929 CG GLN A 50 5.442 -7.819 -2.238 1.00 0.78 C ATOM 930 CD GLN A 50 5.732 -8.971 -1.284 1.00 0.93 C ATOM 931 OE1 GLN A 50 6.410 -9.927 -1.640 1.00 1.81 O ATOM 932 NE2 GLN A 50 5.226 -8.886 -0.056 1.00 1.78 N ATOM 0 H GLN A 50 2.850 -5.595 -1.548 1.00 0.40 H new ATOM 0 HA GLN A 50 4.599 -6.011 -3.665 1.00 0.49 H new ATOM 0 HB2 GLN A 50 3.441 -7.534 -1.482 1.00 0.53 H new ATOM 0 HB3 GLN A 50 3.521 -8.517 -2.931 1.00 0.53 H new ATOM 0 HG2 GLN A 50 5.924 -8.009 -3.197 1.00 0.78 H new ATOM 0 HG3 GLN A 50 5.873 -6.899 -1.842 1.00 0.78 H new ATOM 0 HE21 GLN A 50 4.665 -8.076 0.210 1.00 1.78 H new ATOM 0 HE22 GLN A 50 5.399 -9.630 0.620 1.00 1.78 H new ATOM 941 N ASN A 51 1.472 -6.941 -4.247 1.00 0.52 N ATOM 942 CA ASN A 51 0.517 -7.280 -5.287 1.00 0.59 C ATOM 943 C ASN A 51 0.528 -6.202 -6.369 1.00 0.61 C ATOM 944 O ASN A 51 0.634 -6.498 -7.557 1.00 0.65 O ATOM 945 CB ASN A 51 -0.887 -7.465 -4.690 1.00 0.66 C ATOM 946 CG ASN A 51 -1.631 -8.581 -5.414 1.00 0.81 C ATOM 947 OD1 ASN A 51 -1.860 -8.514 -6.619 1.00 1.37 O ATOM 948 ND2 ASN A 51 -1.988 -9.638 -4.688 1.00 0.78 N ATOM 0 H ASN A 51 1.057 -6.857 -3.319 1.00 0.52 H new ATOM 0 HA ASN A 51 0.804 -8.226 -5.745 1.00 0.59 H new ATOM 0 HB2 ASN A 51 -0.809 -7.700 -3.629 1.00 0.66 H new ATOM 0 HB3 ASN A 51 -1.448 -6.534 -4.770 1.00 0.66 H new ATOM 0 HD21 ASN A 51 -2.466 -10.423 -5.131 1.00 0.78 H new ATOM 0 HD22 ASN A 51 -1.783 -9.663 -3.689 1.00 0.78 H new ATOM 955 N ARG A 52 0.401 -4.940 -5.956 1.00 0.59 N ATOM 956 CA ARG A 52 0.353 -3.819 -6.883 1.00 0.61 C ATOM 957 C ARG A 52 1.638 -3.781 -7.729 1.00 0.58 C ATOM 958 O ARG A 52 1.603 -3.752 -8.957 1.00 0.53 O ATOM 959 CB ARG A 52 0.146 -2.530 -6.074 1.00 0.71 C ATOM 960 CG ARG A 52 -0.585 -1.442 -6.867 1.00 0.89 C ATOM 961 CD ARG A 52 -2.113 -1.476 -6.707 1.00 1.42 C ATOM 962 NE ARG A 52 -2.868 -1.897 -7.889 1.00 1.54 N ATOM 963 CZ ARG A 52 -3.101 -1.076 -8.928 1.00 2.33 C ATOM 964 NH1 ARG A 52 -2.339 0.006 -9.077 1.00 3.50 N ATOM 965 NH2 ARG A 52 -4.100 -1.312 -9.785 1.00 3.13 N ATOM 0 H ARG A 52 0.329 -4.672 -4.974 1.00 0.59 H new ATOM 0 HA ARG A 52 -0.479 -3.925 -7.579 1.00 0.61 H new ATOM 0 HB2 ARG A 52 -0.422 -2.760 -5.172 1.00 0.71 H new ATOM 0 HB3 ARG A 52 1.115 -2.149 -5.752 1.00 0.71 H new ATOM 0 HG2 ARG A 52 -0.218 -0.466 -6.550 1.00 0.89 H new ATOM 0 HG3 ARG A 52 -0.338 -1.548 -7.923 1.00 0.89 H new ATOM 0 HD2 ARG A 52 -2.358 -2.147 -5.884 1.00 1.42 H new ATOM 0 HD3 ARG A 52 -2.451 -0.481 -6.418 1.00 1.42 H new ATOM 0 HE ARG A 52 -3.231 -2.850 -7.926 1.00 1.54 H new ATOM 0 HH11 ARG A 52 -1.593 0.200 -8.409 1.00 3.50 H new ATOM 0 HH12 ARG A 52 -2.501 0.640 -9.859 1.00 3.50 H new ATOM 0 HH21 ARG A 52 -4.701 -2.126 -9.656 1.00 3.13 H new ATOM 0 HH22 ARG A 52 -4.261 -0.678 -10.567 1.00 3.13 H new ATOM 979 N ARG A 53 2.788 -3.789 -7.045 1.00 0.70 N ATOM 980 CA ARG A 53 4.129 -3.771 -7.618 1.00 0.64 C ATOM 981 C ARG A 53 4.363 -4.968 -8.547 1.00 0.62 C ATOM 982 O ARG A 53 4.958 -4.836 -9.620 1.00 0.65 O ATOM 983 CB ARG A 53 5.146 -3.718 -6.467 1.00 0.83 C ATOM 984 CG ARG A 53 6.592 -3.802 -6.973 1.00 1.24 C ATOM 985 CD ARG A 53 7.181 -5.192 -6.663 1.00 2.47 C ATOM 986 NE ARG A 53 7.911 -5.786 -7.795 1.00 3.75 N ATOM 987 CZ ARG A 53 9.235 -5.702 -7.999 1.00 4.41 C ATOM 988 NH1 ARG A 53 9.949 -4.772 -7.357 1.00 3.84 N ATOM 989 NH2 ARG A 53 9.831 -6.547 -8.849 1.00 6.11 N ATOM 0 H ARG A 53 2.804 -3.809 -6.025 1.00 0.70 H new ATOM 0 HA ARG A 53 4.252 -2.886 -8.243 1.00 0.64 H new ATOM 0 HB2 ARG A 53 5.011 -2.793 -5.907 1.00 0.83 H new ATOM 0 HB3 ARG A 53 4.955 -4.540 -5.777 1.00 0.83 H new ATOM 0 HG2 ARG A 53 6.621 -3.617 -8.047 1.00 1.24 H new ATOM 0 HG3 ARG A 53 7.197 -3.028 -6.500 1.00 1.24 H new ATOM 0 HD2 ARG A 53 7.854 -5.111 -5.809 1.00 2.47 H new ATOM 0 HD3 ARG A 53 6.374 -5.863 -6.369 1.00 2.47 H new ATOM 0 HE ARG A 53 7.365 -6.305 -8.482 1.00 3.75 H new ATOM 0 HH11 ARG A 53 9.488 -4.129 -6.714 1.00 3.84 H new ATOM 0 HH12 ARG A 53 10.955 -4.706 -7.510 1.00 3.84 H new ATOM 0 HH21 ARG A 53 9.279 -7.251 -9.339 1.00 6.11 H new ATOM 0 HH22 ARG A 53 10.837 -6.487 -9.007 1.00 6.11 H new ATOM 1003 N MET A 54 3.909 -6.145 -8.118 1.00 0.65 N ATOM 1004 CA MET A 54 3.893 -7.355 -8.914 1.00 0.67 C ATOM 1005 C MET A 54 3.132 -7.079 -10.203 1.00 0.63 C ATOM 1006 O MET A 54 3.663 -7.319 -11.284 1.00 0.69 O ATOM 1007 CB MET A 54 3.282 -8.517 -8.111 1.00 0.76 C ATOM 1008 CG MET A 54 2.853 -9.665 -9.029 1.00 0.86 C ATOM 1009 SD MET A 54 2.839 -11.338 -8.339 1.00 1.09 S ATOM 1010 CE MET A 54 4.609 -11.587 -8.058 1.00 2.94 C ATOM 0 H MET A 54 3.533 -6.279 -7.179 1.00 0.65 H new ATOM 0 HA MET A 54 4.909 -7.655 -9.171 1.00 0.67 H new ATOM 0 HB2 MET A 54 4.009 -8.882 -7.385 1.00 0.76 H new ATOM 0 HB3 MET A 54 2.421 -8.159 -7.547 1.00 0.76 H new ATOM 0 HG2 MET A 54 1.850 -9.445 -9.394 1.00 0.86 H new ATOM 0 HG3 MET A 54 3.514 -9.666 -9.896 1.00 0.86 H new ATOM 0 HE1 MET A 54 4.805 -12.646 -7.890 1.00 2.94 H new ATOM 0 HE2 MET A 54 5.167 -11.249 -8.931 1.00 2.94 H new ATOM 0 HE3 MET A 54 4.922 -11.017 -7.184 1.00 2.94 H new ATOM 1020 N LYS A 55 1.893 -6.592 -10.087 1.00 0.58 N ATOM 1021 CA LYS A 55 1.090 -6.284 -11.255 1.00 0.64 C ATOM 1022 C LYS A 55 1.844 -5.303 -12.154 1.00 0.62 C ATOM 1023 O LYS A 55 1.947 -5.540 -13.344 1.00 0.70 O ATOM 1024 CB LYS A 55 -0.309 -5.786 -10.858 1.00 0.80 C ATOM 1025 CG LYS A 55 -1.364 -6.108 -11.934 1.00 1.12 C ATOM 1026 CD LYS A 55 -2.365 -7.198 -11.516 1.00 1.53 C ATOM 1027 CE LYS A 55 -1.839 -8.627 -11.732 1.00 2.65 C ATOM 1028 NZ LYS A 55 -2.170 -9.519 -10.601 1.00 3.81 N ATOM 0 H LYS A 55 1.433 -6.406 -9.196 1.00 0.58 H new ATOM 0 HA LYS A 55 0.925 -7.195 -11.830 1.00 0.64 H new ATOM 0 HB2 LYS A 55 -0.603 -6.245 -9.914 1.00 0.80 H new ATOM 0 HB3 LYS A 55 -0.277 -4.709 -10.693 1.00 0.80 H new ATOM 0 HG2 LYS A 55 -1.913 -5.198 -12.175 1.00 1.12 H new ATOM 0 HG3 LYS A 55 -0.856 -6.425 -12.845 1.00 1.12 H new ATOM 0 HD2 LYS A 55 -2.615 -7.066 -10.463 1.00 1.53 H new ATOM 0 HD3 LYS A 55 -3.288 -7.069 -12.082 1.00 1.53 H new ATOM 0 HE2 LYS A 55 -2.263 -9.034 -12.650 1.00 2.65 H new ATOM 0 HE3 LYS A 55 -0.758 -8.598 -11.866 1.00 2.65 H new ATOM 0 HZ1 LYS A 55 -1.797 -10.471 -10.789 1.00 3.81 H new ATOM 0 HZ2 LYS A 55 -1.744 -9.146 -9.729 1.00 3.81 H new ATOM 0 HZ3 LYS A 55 -3.203 -9.568 -10.488 1.00 3.81 H new ATOM 1042 N TRP A 56 2.445 -4.250 -11.595 1.00 0.60 N ATOM 1043 CA TRP A 56 3.290 -3.316 -12.336 1.00 0.65 C ATOM 1044 C TRP A 56 4.285 -4.039 -13.249 1.00 0.71 C ATOM 1045 O TRP A 56 4.223 -3.928 -14.471 1.00 0.85 O ATOM 1046 CB TRP A 56 4.017 -2.397 -11.342 1.00 0.77 C ATOM 1047 CG TRP A 56 4.085 -0.959 -11.730 1.00 0.87 C ATOM 1048 CD1 TRP A 56 3.030 -0.123 -11.752 1.00 0.95 C ATOM 1049 CD2 TRP A 56 5.226 -0.174 -12.184 1.00 0.96 C ATOM 1050 NE1 TRP A 56 3.427 1.121 -12.186 1.00 1.05 N ATOM 1051 CE2 TRP A 56 4.783 1.163 -12.418 1.00 1.06 C ATOM 1052 CE3 TRP A 56 6.587 -0.457 -12.433 1.00 1.06 C ATOM 1053 CZ2 TRP A 56 5.649 2.181 -12.832 1.00 1.19 C ATOM 1054 CZ3 TRP A 56 7.463 0.560 -12.859 1.00 1.20 C ATOM 1055 CH2 TRP A 56 7.002 1.879 -13.032 1.00 1.24 C ATOM 0 H TRP A 56 2.357 -4.021 -10.605 1.00 0.60 H new ATOM 0 HA TRP A 56 2.654 -2.717 -12.988 1.00 0.65 H new ATOM 0 HB2 TRP A 56 3.520 -2.471 -10.375 1.00 0.77 H new ATOM 0 HB3 TRP A 56 5.033 -2.768 -11.208 1.00 0.77 H new ATOM 0 HD1 TRP A 56 2.022 -0.389 -11.471 1.00 0.95 H new ATOM 0 HE1 TRP A 56 2.796 1.912 -12.319 1.00 1.05 H new ATOM 0 HE3 TRP A 56 6.959 -1.462 -12.296 1.00 1.06 H new ATOM 0 HZ2 TRP A 56 5.280 3.183 -12.995 1.00 1.19 H new ATOM 0 HZ3 TRP A 56 8.499 0.326 -13.055 1.00 1.20 H new ATOM 0 HH2 TRP A 56 7.692 2.659 -13.319 1.00 1.24 H new ATOM 1066 N LYS A 57 5.185 -4.831 -12.663 1.00 0.72 N ATOM 1067 CA LYS A 57 6.160 -5.591 -13.441 1.00 0.89 C ATOM 1068 C LYS A 57 5.522 -6.702 -14.301 1.00 1.02 C ATOM 1069 O LYS A 57 6.255 -7.422 -14.977 1.00 1.53 O ATOM 1070 CB LYS A 57 7.242 -6.153 -12.506 1.00 1.00 C ATOM 1071 CG LYS A 57 8.194 -5.080 -11.945 1.00 1.11 C ATOM 1072 CD LYS A 57 9.217 -4.616 -13.000 1.00 2.30 C ATOM 1073 CE LYS A 57 10.479 -3.975 -12.396 1.00 2.78 C ATOM 1074 NZ LYS A 57 10.200 -2.694 -11.721 1.00 3.33 N ATOM 0 H LYS A 57 5.257 -4.961 -11.654 1.00 0.72 H new ATOM 0 HA LYS A 57 6.618 -4.903 -14.151 1.00 0.89 H new ATOM 0 HB2 LYS A 57 6.760 -6.668 -11.675 1.00 1.00 H new ATOM 0 HB3 LYS A 57 7.826 -6.897 -13.047 1.00 1.00 H new ATOM 0 HG2 LYS A 57 7.614 -4.224 -11.600 1.00 1.11 H new ATOM 0 HG3 LYS A 57 8.721 -5.479 -11.078 1.00 1.11 H new ATOM 0 HD2 LYS A 57 9.510 -5.471 -13.610 1.00 2.30 H new ATOM 0 HD3 LYS A 57 8.739 -3.898 -13.666 1.00 2.30 H new ATOM 0 HE2 LYS A 57 10.927 -4.667 -11.683 1.00 2.78 H new ATOM 0 HE3 LYS A 57 11.212 -3.812 -13.186 1.00 2.78 H new ATOM 0 HZ1 LYS A 57 11.084 -2.306 -11.333 1.00 3.33 H new ATOM 0 HZ2 LYS A 57 9.798 -2.022 -12.405 1.00 3.33 H new ATOM 0 HZ3 LYS A 57 9.521 -2.849 -10.948 1.00 3.33 H new ATOM 1088 N LYS A 58 4.193 -6.862 -14.290 1.00 0.86 N ATOM 1089 CA LYS A 58 3.466 -7.848 -15.077 1.00 1.01 C ATOM 1090 C LYS A 58 2.150 -7.278 -15.644 1.00 1.43 C ATOM 1091 O LYS A 58 1.199 -8.043 -15.698 1.00 2.30 O ATOM 1092 CB LYS A 58 3.162 -9.076 -14.196 1.00 1.10 C ATOM 1093 CG LYS A 58 4.398 -9.784 -13.617 1.00 2.24 C ATOM 1094 CD LYS A 58 4.076 -11.251 -13.274 1.00 2.51 C ATOM 1095 CE LYS A 58 3.101 -11.397 -12.094 1.00 3.34 C ATOM 1096 NZ LYS A 58 2.225 -12.583 -12.220 1.00 3.85 N ATOM 0 H LYS A 58 3.580 -6.287 -13.712 1.00 0.86 H new ATOM 0 HA LYS A 58 4.092 -8.132 -15.923 1.00 1.01 H new ATOM 0 HB2 LYS A 58 2.522 -8.763 -13.371 1.00 1.10 H new ATOM 0 HB3 LYS A 58 2.593 -9.795 -14.785 1.00 1.10 H new ATOM 0 HG2 LYS A 58 5.216 -9.745 -14.337 1.00 2.24 H new ATOM 0 HG3 LYS A 58 4.736 -9.262 -12.722 1.00 2.24 H new ATOM 0 HD2 LYS A 58 3.650 -11.737 -14.151 1.00 2.51 H new ATOM 0 HD3 LYS A 58 5.003 -11.774 -13.038 1.00 2.51 H new ATOM 0 HE2 LYS A 58 3.668 -11.466 -11.166 1.00 3.34 H new ATOM 0 HE3 LYS A 58 2.484 -10.501 -12.024 1.00 3.34 H new ATOM 0 HZ1 LYS A 58 1.589 -12.633 -11.399 1.00 3.85 H new ATOM 0 HZ2 LYS A 58 1.662 -12.507 -13.091 1.00 3.85 H new ATOM 0 HZ3 LYS A 58 2.808 -13.443 -12.259 1.00 3.85 H new ATOM 1110 N GLU A 59 2.111 -5.988 -16.041 1.00 1.31 N ATOM 1111 CA GLU A 59 0.997 -5.171 -16.561 1.00 1.72 C ATOM 1112 C GLU A 59 1.354 -3.664 -16.643 1.00 1.83 C ATOM 1113 O GLU A 59 0.468 -2.814 -16.611 1.00 2.59 O ATOM 1114 CB GLU A 59 -0.297 -5.377 -15.745 1.00 2.49 C ATOM 1115 CG GLU A 59 -1.199 -6.454 -16.345 1.00 3.21 C ATOM 1116 CD GLU A 59 -2.122 -7.042 -15.277 1.00 3.96 C ATOM 1117 OE1 GLU A 59 -2.938 -6.257 -14.746 1.00 4.55 O ATOM 1118 OE2 GLU A 59 -1.969 -8.237 -14.946 1.00 4.62 O ATOM 0 H GLU A 59 2.963 -5.429 -15.999 1.00 1.31 H new ATOM 0 HA GLU A 59 0.817 -5.521 -17.578 1.00 1.72 H new ATOM 0 HB2 GLU A 59 -0.038 -5.652 -14.722 1.00 2.49 H new ATOM 0 HB3 GLU A 59 -0.844 -4.436 -15.693 1.00 2.49 H new ATOM 0 HG2 GLU A 59 -1.794 -6.028 -17.153 1.00 3.21 H new ATOM 0 HG3 GLU A 59 -0.589 -7.245 -16.781 1.00 3.21 H new ATOM 1125 N ASN A 60 2.629 -3.292 -16.813 1.00 1.81 N ATOM 1126 CA ASN A 60 3.086 -1.960 -17.152 1.00 2.58 C ATOM 1127 C ASN A 60 4.352 -2.109 -17.986 1.00 3.36 C ATOM 1128 O ASN A 60 5.350 -2.647 -17.518 1.00 3.83 O ATOM 1129 CB ASN A 60 3.352 -1.089 -15.906 1.00 2.69 C ATOM 1130 CG ASN A 60 2.055 -0.641 -15.248 1.00 2.88 C ATOM 1131 OD1 ASN A 60 1.784 -0.869 -14.081 1.00 3.92 O ATOM 1132 ND2 ASN A 60 1.213 0.005 -16.023 1.00 3.28 N ATOM 0 H ASN A 60 3.399 -3.953 -16.710 1.00 1.81 H new ATOM 0 HA ASN A 60 2.305 -1.446 -17.713 1.00 2.58 H new ATOM 0 HB2 ASN A 60 3.949 -1.652 -15.189 1.00 2.69 H new ATOM 0 HB3 ASN A 60 3.937 -0.215 -16.191 1.00 2.69 H new ATOM 0 HD21 ASN A 60 0.318 0.323 -15.650 1.00 3.28 H new ATOM 0 HD22 ASN A 60 1.454 0.188 -16.997 1.00 3.28 H new ATOM 1139 N LYS A 61 4.295 -1.626 -19.229 1.00 4.33 N ATOM 1140 CA LYS A 61 5.447 -1.506 -20.116 1.00 5.53 C ATOM 1141 C LYS A 61 6.575 -0.716 -19.446 1.00 6.26 C ATOM 1142 O LYS A 61 7.745 -1.029 -19.658 1.00 6.73 O ATOM 1143 CB LYS A 61 5.021 -0.878 -21.459 1.00 6.75 C ATOM 1144 CG LYS A 61 6.221 -0.341 -22.261 1.00 7.65 C ATOM 1145 CD LYS A 61 5.892 -0.167 -23.749 1.00 9.07 C ATOM 1146 CE LYS A 61 7.127 0.374 -24.488 1.00 10.28 C ATOM 1147 NZ LYS A 61 6.990 0.291 -25.959 1.00 11.60 N ATOM 0 H LYS A 61 3.426 -1.301 -19.653 1.00 4.33 H new ATOM 0 HA LYS A 61 5.837 -2.502 -20.323 1.00 5.53 H new ATOM 0 HB2 LYS A 61 4.493 -1.623 -22.054 1.00 6.75 H new ATOM 0 HB3 LYS A 61 4.320 -0.065 -21.271 1.00 6.75 H new ATOM 0 HG2 LYS A 61 6.534 0.617 -21.845 1.00 7.65 H new ATOM 0 HG3 LYS A 61 7.063 -1.025 -22.154 1.00 7.65 H new ATOM 0 HD2 LYS A 61 5.587 -1.121 -24.179 1.00 9.07 H new ATOM 0 HD3 LYS A 61 5.054 0.519 -23.869 1.00 9.07 H new ATOM 0 HE2 LYS A 61 7.293 1.412 -24.200 1.00 10.28 H new ATOM 0 HE3 LYS A 61 8.008 -0.188 -24.176 1.00 10.28 H new ATOM 0 HZ1 LYS A 61 7.848 0.668 -26.409 1.00 11.60 H new ATOM 0 HZ2 LYS A 61 6.859 -0.702 -26.240 1.00 11.60 H new ATOM 0 HZ3 LYS A 61 6.166 0.848 -26.263 1.00 11.60 H new ATOM 1161 N THR A 62 6.221 0.297 -18.646 1.00 7.05 N ATOM 1162 CA THR A 62 7.136 1.221 -17.984 1.00 8.65 C ATOM 1163 C THR A 62 7.631 2.296 -18.958 1.00 10.17 C ATOM 1164 O THR A 62 8.123 1.974 -20.039 1.00 10.44 O ATOM 1165 CB THR A 62 8.328 0.525 -17.282 1.00 8.64 C ATOM 1166 OG1 THR A 62 8.137 -0.853 -17.035 1.00 7.82 O ATOM 1167 CG2 THR A 62 8.516 1.180 -15.920 1.00 9.60 C ATOM 0 H THR A 62 5.244 0.500 -18.436 1.00 7.05 H new ATOM 0 HA THR A 62 6.556 1.696 -17.192 1.00 8.65 H new ATOM 0 HB THR A 62 9.180 0.629 -17.954 1.00 8.64 H new ATOM 0 HG1 THR A 62 8.277 -1.356 -17.864 1.00 7.82 H new ATOM 0 HG21 THR A 62 9.351 0.709 -15.402 1.00 9.60 H new ATOM 0 HG22 THR A 62 8.724 2.242 -16.052 1.00 9.60 H new ATOM 0 HG23 THR A 62 7.608 1.059 -15.330 1.00 9.60 H new ATOM 1175 N LYS A 63 7.501 3.579 -18.594 1.00 11.52 N ATOM 1176 CA LYS A 63 8.006 4.672 -19.411 1.00 13.26 C ATOM 1177 C LYS A 63 8.024 5.978 -18.611 1.00 14.29 C ATOM 1178 O LYS A 63 6.971 6.573 -18.399 1.00 14.79 O ATOM 1179 CB LYS A 63 7.158 4.826 -20.689 1.00 14.04 C ATOM 1180 CG LYS A 63 8.070 5.037 -21.899 1.00 14.84 C ATOM 1181 CD LYS A 63 7.276 5.638 -23.065 1.00 15.82 C ATOM 1182 CE LYS A 63 7.965 5.325 -24.402 1.00 16.43 C ATOM 1183 NZ LYS A 63 7.859 6.440 -25.366 1.00 17.60 N ATOM 0 H LYS A 63 7.046 3.879 -17.732 1.00 11.52 H new ATOM 0 HA LYS A 63 9.029 4.439 -19.705 1.00 13.26 H new ATOM 0 HB2 LYS A 63 6.543 3.938 -20.837 1.00 14.04 H new ATOM 0 HB3 LYS A 63 6.477 5.671 -20.584 1.00 14.04 H new ATOM 0 HG2 LYS A 63 8.893 5.699 -21.631 1.00 14.84 H new ATOM 0 HG3 LYS A 63 8.510 4.087 -22.201 1.00 14.84 H new ATOM 0 HD2 LYS A 63 6.263 5.236 -23.068 1.00 15.82 H new ATOM 0 HD3 LYS A 63 7.191 6.717 -22.937 1.00 15.82 H new ATOM 0 HE2 LYS A 63 9.017 5.103 -24.222 1.00 16.43 H new ATOM 0 HE3 LYS A 63 7.520 4.430 -24.836 1.00 16.43 H new ATOM 0 HZ1 LYS A 63 8.339 6.180 -26.251 1.00 17.60 H new ATOM 0 HZ2 LYS A 63 6.856 6.637 -25.560 1.00 17.60 H new ATOM 0 HZ3 LYS A 63 8.307 7.289 -24.966 1.00 17.60 H new ATOM 1197 N GLY A 64 9.210 6.437 -18.198 1.00 14.86 N ATOM 1198 CA GLY A 64 9.350 7.677 -17.452 1.00 16.07 C ATOM 1199 C GLY A 64 8.909 7.481 -16.001 1.00 15.96 C ATOM 1200 O GLY A 64 7.732 7.252 -15.735 1.00 15.58 O ATOM 0 H GLY A 64 10.092 5.957 -18.374 1.00 14.86 H new ATOM 0 HA2 GLY A 64 10.387 8.011 -17.481 1.00 16.07 H new ATOM 0 HA3 GLY A 64 8.750 8.459 -17.918 1.00 16.07 H new ATOM 1204 N GLU A 65 9.850 7.581 -15.061 1.00 16.59 N ATOM 1205 CA GLU A 65 9.585 7.458 -13.634 1.00 16.92 C ATOM 1206 C GLU A 65 9.841 8.822 -12.969 1.00 18.09 C ATOM 1207 O GLU A 65 10.951 9.056 -12.492 1.00 18.58 O ATOM 1208 CB GLU A 65 10.466 6.337 -13.053 1.00 16.67 C ATOM 1209 CG GLU A 65 10.220 4.986 -13.756 1.00 16.02 C ATOM 1210 CD GLU A 65 10.834 3.807 -13.002 1.00 15.79 C ATOM 1211 OE1 GLU A 65 12.044 3.881 -12.713 1.00 16.35 O ATOM 1212 OE2 GLU A 65 10.091 2.839 -12.711 1.00 15.33 O ATOM 0 H GLU A 65 10.832 7.752 -15.277 1.00 16.59 H new ATOM 0 HA GLU A 65 8.547 7.184 -13.442 1.00 16.92 H new ATOM 0 HB2 GLU A 65 11.516 6.612 -13.153 1.00 16.67 H new ATOM 0 HB3 GLU A 65 10.264 6.233 -11.987 1.00 16.67 H new ATOM 0 HG2 GLU A 65 9.147 4.826 -13.860 1.00 16.02 H new ATOM 0 HG3 GLU A 65 10.636 5.024 -14.763 1.00 16.02 H new ATOM 1219 N PRO A 66 8.870 9.757 -12.975 1.00 18.80 N ATOM 1220 CA PRO A 66 9.052 11.089 -12.412 1.00 20.12 C ATOM 1221 C PRO A 66 9.003 11.044 -10.877 1.00 20.78 C ATOM 1222 O PRO A 66 8.084 11.580 -10.262 1.00 21.47 O ATOM 1223 CB PRO A 66 7.944 11.948 -13.036 1.00 20.75 C ATOM 1224 CG PRO A 66 6.822 10.945 -13.293 1.00 19.99 C ATOM 1225 CD PRO A 66 7.576 9.660 -13.639 1.00 18.66 C ATOM 0 HA PRO A 66 10.029 11.515 -12.641 1.00 20.12 H new ATOM 0 HB2 PRO A 66 7.625 12.744 -12.363 1.00 20.75 H new ATOM 0 HB3 PRO A 66 8.276 12.425 -13.958 1.00 20.75 H new ATOM 0 HG2 PRO A 66 6.188 10.816 -12.416 1.00 19.99 H new ATOM 0 HG3 PRO A 66 6.175 11.265 -14.110 1.00 19.99 H new ATOM 0 HD2 PRO A 66 7.027 8.783 -13.297 1.00 18.66 H new ATOM 0 HD3 PRO A 66 7.698 9.559 -14.717 1.00 18.66 H new ATOM 1233 N GLY A 67 10.022 10.425 -10.277 1.00 20.80 N ATOM 1234 CA GLY A 67 10.107 10.179 -8.847 1.00 21.49 C ATOM 1235 C GLY A 67 9.392 8.879 -8.480 1.00 20.77 C ATOM 1236 O GLY A 67 9.184 8.658 -7.288 1.00 21.22 O ATOM 0 H GLY A 67 10.830 10.074 -10.792 1.00 20.80 H new ATOM 0 HA2 GLY A 67 11.153 10.123 -8.544 1.00 21.49 H new ATOM 0 HA3 GLY A 67 9.661 11.011 -8.302 1.00 21.49 H new TER 1240 GLY A 67