USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 498 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 26 THR OG1 : rot 120:sc= 1.42 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 30 SER OG : rot 164:sc= 1.16 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00401 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 85:sc= 1.15 USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0338) USER MOD Single : A 12 GLN : amide:sc=-0.000377 X(o=-0.00038,f=0) USER MOD Single : A 16 ASN : amide:sc= 0.682 K(o=0.68,f=-13!) USER MOD Single : A 17 GLN : amide:sc= -0.029 X(o=-0.029,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= 0.00279! (180deg=-0.0034) USER MOD Single : A 28 GLN : amide:sc= -0.0696 K(o=-0.07,f=-0.87) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 36 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.13) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 135:sc= 1.29 USER MOD Single : A 61 ASN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -1.931 9.161 1.042 1.00 1.03 N ATOM 13 CA ILE A 2 -1.374 7.899 0.540 1.00 1.11 C ATOM 14 C ILE A 2 -0.674 7.085 1.630 1.00 1.01 C ATOM 15 O ILE A 2 -1.114 5.964 1.890 1.00 1.02 O ATOM 16 CB ILE A 2 -0.507 8.157 -0.697 1.00 1.39 C ATOM 17 CG1 ILE A 2 0.288 6.948 -1.231 1.00 2.12 C ATOM 18 CG2 ILE A 2 0.423 9.348 -0.457 1.00 2.92 C ATOM 19 CD1 ILE A 2 -0.452 5.604 -1.252 1.00 2.79 C ATOM 0 HA ILE A 2 -2.200 7.263 0.223 1.00 1.11 H new ATOM 0 HB ILE A 2 -1.222 8.380 -1.489 1.00 1.39 H new ATOM 0 HG12 ILE A 2 0.615 7.175 -2.246 1.00 2.12 H new ATOM 0 HG13 ILE A 2 1.187 6.834 -0.625 1.00 2.12 H new ATOM 0 HG21 ILE A 2 1.032 9.519 -1.345 1.00 2.92 H new ATOM 0 HG22 ILE A 2 -0.171 10.238 -0.248 1.00 2.92 H new ATOM 0 HG23 ILE A 2 1.072 9.138 0.393 1.00 2.92 H new ATOM 0 HD11 ILE A 2 0.208 4.831 -1.647 1.00 2.79 H new ATOM 0 HD12 ILE A 2 -0.755 5.340 -0.239 1.00 2.79 H new ATOM 0 HD13 ILE A 2 -1.335 5.685 -1.885 1.00 2.79 H new ATOM 31 N SER A 3 0.353 7.627 2.293 1.00 0.95 N ATOM 32 CA SER A 3 0.972 6.940 3.415 1.00 0.86 C ATOM 33 C SER A 3 -0.094 6.438 4.382 1.00 0.77 C ATOM 34 O SER A 3 -0.149 5.250 4.679 1.00 0.77 O ATOM 35 CB SER A 3 2.014 7.834 4.098 1.00 0.97 C ATOM 36 OG SER A 3 1.401 8.987 4.654 1.00 1.63 O ATOM 0 H SER A 3 0.766 8.533 2.069 1.00 0.95 H new ATOM 0 HA SER A 3 1.508 6.066 3.044 1.00 0.86 H new ATOM 0 HB2 SER A 3 2.523 7.273 4.882 1.00 0.97 H new ATOM 0 HB3 SER A 3 2.773 8.133 3.375 1.00 0.97 H new ATOM 0 HG SER A 3 2.082 9.543 5.086 1.00 1.63 H new ATOM 42 N SER A 4 -1.007 7.317 4.804 1.00 0.76 N ATOM 43 CA SER A 4 -2.091 6.905 5.667 1.00 0.77 C ATOM 44 C SER A 4 -2.925 5.784 5.067 1.00 0.82 C ATOM 45 O SER A 4 -3.230 4.867 5.808 1.00 0.85 O ATOM 46 CB SER A 4 -2.987 8.074 6.049 1.00 0.82 C ATOM 47 OG SER A 4 -2.229 9.062 6.713 1.00 2.14 O ATOM 0 H SER A 4 -1.009 8.307 4.559 1.00 0.76 H new ATOM 0 HA SER A 4 -1.618 6.519 6.570 1.00 0.77 H new ATOM 0 HB2 SER A 4 -3.449 8.496 5.157 1.00 0.82 H new ATOM 0 HB3 SER A 4 -3.795 7.729 6.694 1.00 0.82 H new ATOM 0 HG SER A 4 -2.811 9.813 6.955 1.00 2.14 H new ATOM 53 N ARG A 5 -3.322 5.816 3.790 1.00 0.87 N ATOM 54 CA ARG A 5 -4.108 4.728 3.225 1.00 0.97 C ATOM 55 C ARG A 5 -3.401 3.403 3.502 1.00 0.81 C ATOM 56 O ARG A 5 -3.914 2.572 4.249 1.00 0.74 O ATOM 57 CB ARG A 5 -4.345 4.929 1.717 1.00 1.21 C ATOM 58 CG ARG A 5 -5.426 5.975 1.406 1.00 1.15 C ATOM 59 CD ARG A 5 -5.017 7.007 0.351 1.00 1.82 C ATOM 60 NE ARG A 5 -4.621 6.436 -0.952 1.00 1.94 N ATOM 61 CZ ARG A 5 -3.971 7.147 -1.892 1.00 2.62 C ATOM 62 NH1 ARG A 5 -3.788 8.459 -1.728 1.00 3.30 N ATOM 63 NH2 ARG A 5 -3.461 6.568 -2.978 1.00 3.38 N ATOM 0 H ARG A 5 -3.113 6.574 3.141 1.00 0.87 H new ATOM 0 HA ARG A 5 -5.089 4.716 3.699 1.00 0.97 H new ATOM 0 HB2 ARG A 5 -3.410 5.232 1.247 1.00 1.21 H new ATOM 0 HB3 ARG A 5 -4.632 3.977 1.271 1.00 1.21 H new ATOM 0 HG2 ARG A 5 -6.325 5.461 1.066 1.00 1.15 H new ATOM 0 HG3 ARG A 5 -5.686 6.497 2.327 1.00 1.15 H new ATOM 0 HD2 ARG A 5 -5.848 7.694 0.193 1.00 1.82 H new ATOM 0 HD3 ARG A 5 -4.187 7.596 0.741 1.00 1.82 H new ATOM 0 HE ARG A 5 -4.850 5.461 -1.148 1.00 1.94 H new ATOM 0 HH11 ARG A 5 -4.141 8.922 -0.891 1.00 3.30 H new ATOM 0 HH12 ARG A 5 -3.295 8.998 -2.440 1.00 3.30 H new ATOM 0 HH21 ARG A 5 -3.558 5.562 -3.113 1.00 3.38 H new ATOM 0 HH22 ARG A 5 -2.973 7.131 -3.675 1.00 3.38 H new ATOM 77 N VAL A 6 -2.217 3.223 2.927 1.00 0.79 N ATOM 78 CA VAL A 6 -1.494 1.968 3.026 1.00 0.70 C ATOM 79 C VAL A 6 -1.198 1.640 4.501 1.00 0.62 C ATOM 80 O VAL A 6 -1.523 0.550 4.974 1.00 0.56 O ATOM 81 CB VAL A 6 -0.232 2.070 2.161 1.00 0.82 C ATOM 82 CG1 VAL A 6 0.581 0.780 2.277 1.00 0.90 C ATOM 83 CG2 VAL A 6 -0.521 2.321 0.678 1.00 0.96 C ATOM 0 H VAL A 6 -1.737 3.940 2.383 1.00 0.79 H new ATOM 0 HA VAL A 6 -2.092 1.138 2.650 1.00 0.70 H new ATOM 0 HB VAL A 6 0.321 2.930 2.539 1.00 0.82 H new ATOM 0 HG11 VAL A 6 1.477 0.858 1.661 1.00 0.90 H new ATOM 0 HG12 VAL A 6 0.869 0.623 3.317 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -0.022 -0.062 1.937 1.00 0.90 H new ATOM 0 HG21 VAL A 6 0.419 2.381 0.129 1.00 0.96 H new ATOM 0 HG22 VAL A 6 -1.121 1.502 0.281 1.00 0.96 H new ATOM 0 HG23 VAL A 6 -1.067 3.258 0.567 1.00 0.96 H new ATOM 93 N LYS A 7 -0.602 2.582 5.238 1.00 0.68 N ATOM 94 CA LYS A 7 -0.208 2.413 6.629 1.00 0.69 C ATOM 95 C LYS A 7 -1.418 2.045 7.488 1.00 0.66 C ATOM 96 O LYS A 7 -1.375 1.029 8.169 1.00 0.67 O ATOM 97 CB LYS A 7 0.484 3.689 7.138 1.00 0.76 C ATOM 98 CG LYS A 7 1.087 3.514 8.539 1.00 0.79 C ATOM 99 CD LYS A 7 1.467 4.865 9.165 1.00 1.42 C ATOM 100 CE LYS A 7 2.958 5.194 8.996 1.00 2.58 C ATOM 101 NZ LYS A 7 3.780 4.621 10.083 1.00 3.11 N ATOM 0 H LYS A 7 -0.377 3.506 4.868 1.00 0.68 H new ATOM 0 HA LYS A 7 0.505 1.592 6.702 1.00 0.69 H new ATOM 0 HB2 LYS A 7 1.272 3.974 6.440 1.00 0.76 H new ATOM 0 HB3 LYS A 7 -0.237 4.506 7.156 1.00 0.76 H new ATOM 0 HG2 LYS A 7 0.371 3.003 9.183 1.00 0.79 H new ATOM 0 HG3 LYS A 7 1.971 2.879 8.478 1.00 0.79 H new ATOM 0 HD2 LYS A 7 0.870 5.654 8.708 1.00 1.42 H new ATOM 0 HD3 LYS A 7 1.219 4.852 10.226 1.00 1.42 H new ATOM 0 HE2 LYS A 7 3.307 4.811 8.037 1.00 2.58 H new ATOM 0 HE3 LYS A 7 3.090 6.276 8.974 1.00 2.58 H new ATOM 0 HZ1 LYS A 7 4.779 4.867 9.930 1.00 3.11 H new ATOM 0 HZ2 LYS A 7 3.465 5.006 10.996 1.00 3.11 H new ATOM 0 HZ3 LYS A 7 3.675 3.586 10.089 1.00 3.11 H new ATOM 115 N SER A 8 -2.483 2.853 7.473 1.00 0.69 N ATOM 116 CA SER A 8 -3.728 2.587 8.196 1.00 0.72 C ATOM 117 C SER A 8 -4.225 1.179 7.897 1.00 0.67 C ATOM 118 O SER A 8 -4.668 0.458 8.794 1.00 0.63 O ATOM 119 CB SER A 8 -4.836 3.579 7.818 1.00 0.82 C ATOM 120 OG SER A 8 -4.458 4.900 8.146 1.00 1.98 O ATOM 0 H SER A 8 -2.503 3.727 6.947 1.00 0.69 H new ATOM 0 HA SER A 8 -3.504 2.696 9.257 1.00 0.72 H new ATOM 0 HB2 SER A 8 -5.044 3.510 6.750 1.00 0.82 H new ATOM 0 HB3 SER A 8 -5.757 3.319 8.340 1.00 0.82 H new ATOM 0 HG SER A 8 -3.928 5.280 7.414 1.00 1.98 H new ATOM 126 N LYS A 9 -4.175 0.785 6.621 1.00 0.72 N ATOM 127 CA LYS A 9 -4.620 -0.532 6.242 1.00 0.72 C ATOM 128 C LYS A 9 -3.747 -1.574 6.940 1.00 0.53 C ATOM 129 O LYS A 9 -4.270 -2.501 7.557 1.00 0.50 O ATOM 130 CB LYS A 9 -4.598 -0.644 4.716 1.00 0.90 C ATOM 131 CG LYS A 9 -5.983 -0.986 4.151 1.00 1.20 C ATOM 132 CD LYS A 9 -6.335 -2.456 4.427 1.00 1.57 C ATOM 133 CE LYS A 9 -7.800 -2.745 4.751 1.00 1.06 C ATOM 134 NZ LYS A 9 -8.200 -2.163 6.044 1.00 2.46 N ATOM 0 H LYS A 9 -3.833 1.361 5.852 1.00 0.72 H new ATOM 0 HA LYS A 9 -5.646 -0.714 6.560 1.00 0.72 H new ATOM 0 HB2 LYS A 9 -4.252 0.297 4.287 1.00 0.90 H new ATOM 0 HB3 LYS A 9 -3.884 -1.412 4.418 1.00 0.90 H new ATOM 0 HG2 LYS A 9 -6.735 -0.337 4.600 1.00 1.20 H new ATOM 0 HG3 LYS A 9 -6.000 -0.798 3.077 1.00 1.20 H new ATOM 0 HD2 LYS A 9 -6.053 -3.046 3.555 1.00 1.57 H new ATOM 0 HD3 LYS A 9 -5.724 -2.805 5.259 1.00 1.57 H new ATOM 0 HE2 LYS A 9 -8.433 -2.343 3.960 1.00 1.06 H new ATOM 0 HE3 LYS A 9 -7.962 -3.823 4.772 1.00 1.06 H new ATOM 0 HZ1 LYS A 9 -9.148 -2.506 6.301 1.00 2.46 H new ATOM 0 HZ2 LYS A 9 -7.519 -2.446 6.777 1.00 2.46 H new ATOM 0 HZ3 LYS A 9 -8.216 -1.126 5.968 1.00 2.46 H new ATOM 148 N ARG A 10 -2.427 -1.389 6.866 1.00 0.50 N ATOM 149 CA ARG A 10 -1.445 -2.229 7.534 1.00 0.43 C ATOM 150 C ARG A 10 -1.711 -2.326 9.038 1.00 0.42 C ATOM 151 O ARG A 10 -1.616 -3.407 9.614 1.00 0.42 O ATOM 152 CB ARG A 10 -0.036 -1.676 7.292 1.00 0.54 C ATOM 153 CG ARG A 10 0.874 -2.828 6.881 1.00 1.00 C ATOM 154 CD ARG A 10 2.353 -2.507 7.048 1.00 1.10 C ATOM 155 NE ARG A 10 2.710 -1.123 6.765 1.00 1.03 N ATOM 156 CZ ARG A 10 2.558 -0.515 5.591 1.00 2.15 C ATOM 157 NH1 ARG A 10 2.185 -1.210 4.516 1.00 3.48 N ATOM 158 NH2 ARG A 10 2.812 0.784 5.530 1.00 2.20 N ATOM 0 H ARG A 10 -2.007 -0.632 6.326 1.00 0.50 H new ATOM 0 HA ARG A 10 -1.526 -3.232 7.115 1.00 0.43 H new ATOM 0 HB2 ARG A 10 -0.057 -0.914 6.513 1.00 0.54 H new ATOM 0 HB3 ARG A 10 0.343 -1.198 8.195 1.00 0.54 H new ATOM 0 HG2 ARG A 10 0.629 -3.707 7.477 1.00 1.00 H new ATOM 0 HG3 ARG A 10 0.679 -3.084 5.840 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.649 -2.743 8.070 1.00 1.10 H new ATOM 0 HD3 ARG A 10 2.929 -3.158 6.391 1.00 1.10 H new ATOM 0 HE ARG A 10 3.109 -0.576 7.528 1.00 1.03 H new ATOM 0 HH11 ARG A 10 2.015 -2.213 4.591 1.00 3.48 H new ATOM 0 HH12 ARG A 10 2.070 -0.739 3.619 1.00 3.48 H new ATOM 0 HH21 ARG A 10 3.113 1.285 6.366 1.00 2.20 H new ATOM 0 HH22 ARG A 10 2.706 1.283 4.647 1.00 2.20 H new ATOM 172 N ILE A 11 -2.025 -1.184 9.657 1.00 0.54 N ATOM 173 CA ILE A 11 -2.372 -1.062 11.065 1.00 0.68 C ATOM 174 C ILE A 11 -3.538 -1.995 11.364 1.00 0.66 C ATOM 175 O ILE A 11 -3.413 -2.866 12.218 1.00 0.73 O ATOM 176 CB ILE A 11 -2.671 0.413 11.441 1.00 0.90 C ATOM 177 CG1 ILE A 11 -1.488 1.075 12.171 1.00 0.77 C ATOM 178 CG2 ILE A 11 -3.934 0.629 12.296 1.00 1.43 C ATOM 179 CD1 ILE A 11 -0.535 1.762 11.199 1.00 1.13 C ATOM 0 H ILE A 11 -2.043 -0.289 9.168 1.00 0.54 H new ATOM 0 HA ILE A 11 -1.527 -1.361 11.686 1.00 0.68 H new ATOM 0 HB ILE A 11 -2.845 0.882 10.472 1.00 0.90 H new ATOM 0 HG12 ILE A 11 -1.865 1.805 12.887 1.00 0.77 H new ATOM 0 HG13 ILE A 11 -0.945 0.321 12.741 1.00 0.77 H new ATOM 0 HG21 ILE A 11 -4.055 1.692 12.505 1.00 1.43 H new ATOM 0 HG22 ILE A 11 -4.807 0.264 11.754 1.00 1.43 H new ATOM 0 HG23 ILE A 11 -3.836 0.084 13.235 1.00 1.43 H new ATOM 0 HD11 ILE A 11 0.286 2.216 11.754 1.00 1.13 H new ATOM 0 HD12 ILE A 11 -0.137 1.027 10.499 1.00 1.13 H new ATOM 0 HD13 ILE A 11 -1.072 2.534 10.648 1.00 1.13 H new ATOM 191 N GLN A 12 -4.660 -1.833 10.656 1.00 0.62 N ATOM 192 CA GLN A 12 -5.827 -2.674 10.889 1.00 0.66 C ATOM 193 C GLN A 12 -5.474 -4.150 10.659 1.00 0.65 C ATOM 194 O GLN A 12 -5.875 -5.015 11.433 1.00 0.78 O ATOM 195 CB GLN A 12 -7.022 -2.184 10.054 1.00 0.70 C ATOM 196 CG GLN A 12 -8.130 -3.247 10.019 1.00 1.58 C ATOM 197 CD GLN A 12 -9.545 -2.690 9.903 1.00 1.77 C ATOM 198 OE1 GLN A 12 -10.449 -3.139 10.596 1.00 2.92 O ATOM 199 NE2 GLN A 12 -9.773 -1.720 9.021 1.00 2.29 N ATOM 0 H GLN A 12 -4.780 -1.133 9.924 1.00 0.62 H new ATOM 0 HA GLN A 12 -6.137 -2.594 11.931 1.00 0.66 H new ATOM 0 HB2 GLN A 12 -7.412 -1.258 10.476 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -6.695 -1.958 9.039 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -7.947 -3.915 9.177 1.00 1.58 H new ATOM 0 HG3 GLN A 12 -8.065 -3.850 10.925 1.00 1.58 H new ATOM 0 HE21 GLN A 12 -9.008 -1.358 8.452 1.00 2.29 H new ATOM 0 HE22 GLN A 12 -10.713 -1.339 8.914 1.00 2.29 H new ATOM 208 N LEU A 13 -4.697 -4.431 9.614 1.00 0.56 N ATOM 209 CA LEU A 13 -4.165 -5.764 9.351 1.00 0.57 C ATOM 210 C LEU A 13 -3.246 -6.263 10.472 1.00 0.57 C ATOM 211 O LEU A 13 -3.147 -7.468 10.687 1.00 0.65 O ATOM 212 CB LEU A 13 -3.453 -5.755 7.990 1.00 0.56 C ATOM 213 CG LEU A 13 -4.326 -6.247 6.823 1.00 0.62 C ATOM 214 CD1 LEU A 13 -4.124 -7.749 6.594 1.00 1.68 C ATOM 215 CD2 LEU A 13 -5.821 -5.919 6.949 1.00 1.66 C ATOM 0 H LEU A 13 -4.418 -3.735 8.923 1.00 0.56 H new ATOM 0 HA LEU A 13 -4.995 -6.470 9.321 1.00 0.57 H new ATOM 0 HB2 LEU A 13 -3.115 -4.741 7.775 1.00 0.56 H new ATOM 0 HB3 LEU A 13 -2.563 -6.381 8.053 1.00 0.56 H new ATOM 0 HG LEU A 13 -3.982 -5.686 5.954 1.00 0.62 H new ATOM 0 HD11 LEU A 13 -4.750 -8.078 5.765 1.00 1.68 H new ATOM 0 HD12 LEU A 13 -3.078 -7.944 6.358 1.00 1.68 H new ATOM 0 HD13 LEU A 13 -4.400 -8.295 7.496 1.00 1.68 H new ATOM 0 HD21 LEU A 13 -6.353 -6.306 6.080 1.00 1.66 H new ATOM 0 HD22 LEU A 13 -6.220 -6.380 7.853 1.00 1.66 H new ATOM 0 HD23 LEU A 13 -5.953 -4.838 7.004 1.00 1.66 H new ATOM 227 N GLY A 14 -2.579 -5.360 11.189 1.00 0.53 N ATOM 228 CA GLY A 14 -1.673 -5.699 12.272 1.00 0.56 C ATOM 229 C GLY A 14 -0.373 -6.261 11.711 1.00 0.48 C ATOM 230 O GLY A 14 0.231 -7.150 12.308 1.00 0.52 O ATOM 0 H GLY A 14 -2.658 -4.356 11.026 1.00 0.53 H new ATOM 0 HA2 GLY A 14 -1.466 -4.814 12.874 1.00 0.56 H new ATOM 0 HA3 GLY A 14 -2.140 -6.431 12.931 1.00 0.56 H new ATOM 234 N LEU A 15 0.058 -5.736 10.560 1.00 0.44 N ATOM 235 CA LEU A 15 1.277 -6.157 9.887 1.00 0.40 C ATOM 236 C LEU A 15 2.213 -4.953 9.783 1.00 0.38 C ATOM 237 O LEU A 15 1.773 -3.814 9.928 1.00 0.45 O ATOM 238 CB LEU A 15 0.932 -6.758 8.513 1.00 0.42 C ATOM 239 CG LEU A 15 -0.017 -7.970 8.567 1.00 0.53 C ATOM 240 CD1 LEU A 15 -0.379 -8.380 7.134 1.00 0.62 C ATOM 241 CD2 LEU A 15 0.578 -9.185 9.293 1.00 0.71 C ATOM 0 H LEU A 15 -0.442 -4.996 10.067 1.00 0.44 H new ATOM 0 HA LEU A 15 1.788 -6.936 10.453 1.00 0.40 H new ATOM 0 HB2 LEU A 15 0.477 -5.983 7.895 1.00 0.42 H new ATOM 0 HB3 LEU A 15 1.856 -7.058 8.019 1.00 0.42 H new ATOM 0 HG LEU A 15 -0.894 -7.659 9.134 1.00 0.53 H new ATOM 0 HD11 LEU A 15 -1.051 -9.238 7.160 1.00 0.62 H new ATOM 0 HD12 LEU A 15 -0.872 -7.548 6.631 1.00 0.62 H new ATOM 0 HD13 LEU A 15 0.528 -8.646 6.591 1.00 0.62 H new ATOM 0 HD21 LEU A 15 -0.146 -10.000 9.292 1.00 0.71 H new ATOM 0 HD22 LEU A 15 1.486 -9.506 8.782 1.00 0.71 H new ATOM 0 HD23 LEU A 15 0.817 -8.913 10.321 1.00 0.71 H new ATOM 253 N ASN A 16 3.504 -5.206 9.548 1.00 0.46 N ATOM 254 CA ASN A 16 4.547 -4.197 9.365 1.00 0.52 C ATOM 255 C ASN A 16 4.854 -4.037 7.877 1.00 0.51 C ATOM 256 O ASN A 16 4.509 -4.887 7.052 1.00 0.56 O ATOM 257 CB ASN A 16 5.825 -4.552 10.147 1.00 0.59 C ATOM 258 CG ASN A 16 6.400 -5.909 9.756 1.00 0.80 C ATOM 259 OD1 ASN A 16 5.785 -6.641 9.000 1.00 1.80 O ATOM 260 ND2 ASN A 16 7.584 -6.270 10.234 1.00 1.36 N ATOM 0 H ASN A 16 3.863 -6.158 9.478 1.00 0.46 H new ATOM 0 HA ASN A 16 4.178 -3.251 9.761 1.00 0.52 H new ATOM 0 HB2 ASN A 16 6.576 -3.781 9.975 1.00 0.59 H new ATOM 0 HB3 ASN A 16 5.605 -4.550 11.214 1.00 0.59 H new ATOM 0 HD21 ASN A 16 7.988 -7.168 9.969 1.00 1.36 H new ATOM 0 HD22 ASN A 16 8.090 -5.649 10.866 1.00 1.36 H new ATOM 267 N GLN A 17 5.463 -2.901 7.523 1.00 0.44 N ATOM 268 CA GLN A 17 5.806 -2.554 6.148 1.00 0.45 C ATOM 269 C GLN A 17 6.540 -3.721 5.463 1.00 0.45 C ATOM 270 O GLN A 17 6.305 -3.981 4.290 1.00 0.47 O ATOM 271 CB GLN A 17 6.604 -1.240 6.135 1.00 0.51 C ATOM 272 CG GLN A 17 5.767 0.025 6.346 1.00 0.71 C ATOM 273 CD GLN A 17 6.604 1.261 6.676 1.00 1.19 C ATOM 274 OE1 GLN A 17 7.146 1.344 7.771 1.00 2.51 O ATOM 275 NE2 GLN A 17 6.677 2.236 5.775 1.00 0.66 N ATOM 0 H GLN A 17 5.734 -2.187 8.199 1.00 0.44 H new ATOM 0 HA GLN A 17 4.900 -2.386 5.566 1.00 0.45 H new ATOM 0 HB2 GLN A 17 7.367 -1.287 6.912 1.00 0.51 H new ATOM 0 HB3 GLN A 17 7.126 -1.158 5.181 1.00 0.51 H new ATOM 0 HG2 GLN A 17 5.184 0.220 5.446 1.00 0.71 H new ATOM 0 HG3 GLN A 17 5.056 -0.149 7.154 1.00 0.71 H new ATOM 0 HE21 GLN A 17 6.213 2.132 4.873 1.00 0.66 H new ATOM 0 HE22 GLN A 17 7.197 3.088 5.986 1.00 0.66 H new ATOM 284 N ALA A 18 7.375 -4.453 6.209 1.00 0.51 N ATOM 285 CA ALA A 18 8.036 -5.678 5.764 1.00 0.65 C ATOM 286 C ALA A 18 7.058 -6.805 5.390 1.00 0.61 C ATOM 287 O ALA A 18 7.131 -7.335 4.283 1.00 0.65 O ATOM 288 CB ALA A 18 9.025 -6.122 6.842 1.00 0.79 C ATOM 0 H ALA A 18 7.614 -4.199 7.167 1.00 0.51 H new ATOM 0 HA ALA A 18 8.568 -5.455 4.839 1.00 0.65 H new ATOM 0 HB1 ALA A 18 9.526 -7.036 6.522 1.00 0.79 H new ATOM 0 HB2 ALA A 18 9.766 -5.339 7.001 1.00 0.79 H new ATOM 0 HB3 ALA A 18 8.489 -6.308 7.773 1.00 0.79 H new ATOM 294 N GLU A 19 6.137 -7.188 6.281 1.00 0.59 N ATOM 295 CA GLU A 19 5.107 -8.169 5.954 1.00 0.55 C ATOM 296 C GLU A 19 4.368 -7.733 4.695 1.00 0.43 C ATOM 297 O GLU A 19 4.141 -8.523 3.782 1.00 0.46 O ATOM 298 CB GLU A 19 4.121 -8.329 7.114 1.00 0.59 C ATOM 299 CG GLU A 19 4.667 -9.295 8.176 1.00 0.67 C ATOM 300 CD GLU A 19 4.657 -10.746 7.715 1.00 1.72 C ATOM 301 OE1 GLU A 19 3.786 -11.059 6.871 1.00 2.81 O ATOM 302 OE2 GLU A 19 5.509 -11.511 8.204 1.00 2.83 O ATOM 0 H GLU A 19 6.087 -6.830 7.235 1.00 0.59 H new ATOM 0 HA GLU A 19 5.585 -9.133 5.779 1.00 0.55 H new ATOM 0 HB2 GLU A 19 3.928 -7.357 7.568 1.00 0.59 H new ATOM 0 HB3 GLU A 19 3.168 -8.700 6.737 1.00 0.59 H new ATOM 0 HG2 GLU A 19 5.687 -9.007 8.432 1.00 0.67 H new ATOM 0 HG3 GLU A 19 4.072 -9.203 9.084 1.00 0.67 H new ATOM 309 N LEU A 20 3.997 -6.455 4.629 1.00 0.34 N ATOM 310 CA LEU A 20 3.291 -5.989 3.453 1.00 0.35 C ATOM 311 C LEU A 20 4.189 -6.092 2.216 1.00 0.41 C ATOM 312 O LEU A 20 3.731 -6.526 1.167 1.00 0.41 O ATOM 313 CB LEU A 20 2.718 -4.586 3.639 1.00 0.39 C ATOM 314 CG LEU A 20 1.379 -4.497 2.878 1.00 0.70 C ATOM 315 CD1 LEU A 20 0.187 -4.717 3.829 1.00 1.80 C ATOM 316 CD2 LEU A 20 1.287 -3.222 2.025 1.00 1.04 C ATOM 0 H LEU A 20 4.168 -5.753 5.349 1.00 0.34 H new ATOM 0 HA LEU A 20 2.432 -6.641 3.298 1.00 0.35 H new ATOM 0 HB2 LEU A 20 2.566 -4.377 4.698 1.00 0.39 H new ATOM 0 HB3 LEU A 20 3.417 -3.839 3.263 1.00 0.39 H new ATOM 0 HG LEU A 20 1.334 -5.313 2.157 1.00 0.70 H new ATOM 0 HD11 LEU A 20 -0.744 -4.649 3.267 1.00 1.80 H new ATOM 0 HD12 LEU A 20 0.264 -5.703 4.286 1.00 1.80 H new ATOM 0 HD13 LEU A 20 0.197 -3.954 4.608 1.00 1.80 H new ATOM 0 HD21 LEU A 20 0.329 -3.200 1.506 1.00 1.04 H new ATOM 0 HD22 LEU A 20 1.372 -2.347 2.669 1.00 1.04 H new ATOM 0 HD23 LEU A 20 2.095 -3.214 1.294 1.00 1.04 H new ATOM 328 N ALA A 21 5.469 -5.732 2.341 1.00 0.52 N ATOM 329 CA ALA A 21 6.454 -5.858 1.276 1.00 0.64 C ATOM 330 C ALA A 21 6.444 -7.253 0.673 1.00 0.51 C ATOM 331 O ALA A 21 6.287 -7.402 -0.541 1.00 0.46 O ATOM 332 CB ALA A 21 7.853 -5.523 1.785 1.00 0.90 C ATOM 0 H ALA A 21 5.851 -5.339 3.201 1.00 0.52 H new ATOM 0 HA ALA A 21 6.182 -5.145 0.498 1.00 0.64 H new ATOM 0 HB1 ALA A 21 8.570 -5.625 0.971 1.00 0.90 H new ATOM 0 HB2 ALA A 21 7.869 -4.499 2.157 1.00 0.90 H new ATOM 0 HB3 ALA A 21 8.120 -6.206 2.591 1.00 0.90 H new ATOM 338 N GLN A 22 6.602 -8.269 1.527 1.00 0.49 N ATOM 339 CA GLN A 22 6.603 -9.644 1.043 1.00 0.45 C ATOM 340 C GLN A 22 5.241 -9.992 0.428 1.00 0.38 C ATOM 341 O GLN A 22 5.195 -10.634 -0.616 1.00 0.42 O ATOM 342 CB GLN A 22 7.052 -10.648 2.118 1.00 0.60 C ATOM 343 CG GLN A 22 6.136 -10.636 3.341 1.00 1.94 C ATOM 344 CD GLN A 22 6.403 -11.755 4.334 1.00 2.43 C ATOM 345 OE1 GLN A 22 5.652 -12.724 4.392 1.00 3.51 O ATOM 346 NE2 GLN A 22 7.452 -11.623 5.139 1.00 2.57 N ATOM 0 H GLN A 22 6.728 -8.166 2.534 1.00 0.49 H new ATOM 0 HA GLN A 22 7.350 -9.724 0.253 1.00 0.45 H new ATOM 0 HB2 GLN A 22 7.071 -11.651 1.691 1.00 0.60 H new ATOM 0 HB3 GLN A 22 8.071 -10.414 2.427 1.00 0.60 H new ATOM 0 HG2 GLN A 22 6.244 -9.679 3.852 1.00 1.94 H new ATOM 0 HG3 GLN A 22 5.101 -10.703 3.006 1.00 1.94 H new ATOM 0 HE21 GLN A 22 8.054 -10.803 5.062 1.00 2.57 H new ATOM 0 HE22 GLN A 22 7.655 -12.341 5.834 1.00 2.57 H new ATOM 355 N LYS A 23 4.134 -9.556 1.047 1.00 0.35 N ATOM 356 CA LYS A 23 2.790 -9.842 0.542 1.00 0.42 C ATOM 357 C LYS A 23 2.582 -9.250 -0.857 1.00 0.42 C ATOM 358 O LYS A 23 1.985 -9.887 -1.719 1.00 0.50 O ATOM 359 CB LYS A 23 1.718 -9.299 1.498 1.00 0.60 C ATOM 360 CG LYS A 23 0.935 -10.380 2.256 1.00 1.27 C ATOM 361 CD LYS A 23 1.765 -11.016 3.381 1.00 2.16 C ATOM 362 CE LYS A 23 0.892 -11.506 4.553 1.00 1.93 C ATOM 363 NZ LYS A 23 1.484 -11.187 5.870 1.00 3.25 N ATOM 0 H LYS A 23 4.148 -9.001 1.903 1.00 0.35 H new ATOM 0 HA LYS A 23 2.692 -10.926 0.478 1.00 0.42 H new ATOM 0 HB2 LYS A 23 2.196 -8.639 2.222 1.00 0.60 H new ATOM 0 HB3 LYS A 23 1.015 -8.691 0.928 1.00 0.60 H new ATOM 0 HG2 LYS A 23 0.030 -9.942 2.677 1.00 1.27 H new ATOM 0 HG3 LYS A 23 0.619 -11.155 1.557 1.00 1.27 H new ATOM 0 HD2 LYS A 23 2.333 -11.855 2.979 1.00 2.16 H new ATOM 0 HD3 LYS A 23 2.488 -10.289 3.750 1.00 2.16 H new ATOM 0 HE2 LYS A 23 -0.096 -11.050 4.482 1.00 1.93 H new ATOM 0 HE3 LYS A 23 0.752 -12.584 4.472 1.00 1.93 H new ATOM 0 HZ1 LYS A 23 0.829 -11.476 6.624 1.00 3.25 H new ATOM 0 HZ2 LYS A 23 2.384 -11.697 5.979 1.00 3.25 H new ATOM 0 HZ3 LYS A 23 1.656 -10.163 5.934 1.00 3.25 H new ATOM 377 N VAL A 24 3.078 -8.032 -1.072 1.00 0.39 N ATOM 378 CA VAL A 24 3.056 -7.354 -2.360 1.00 0.43 C ATOM 379 C VAL A 24 4.041 -8.030 -3.320 1.00 0.45 C ATOM 380 O VAL A 24 3.794 -8.085 -4.521 1.00 0.53 O ATOM 381 CB VAL A 24 3.415 -5.874 -2.148 1.00 0.45 C ATOM 382 CG1 VAL A 24 3.448 -5.107 -3.477 1.00 0.47 C ATOM 383 CG2 VAL A 24 2.412 -5.155 -1.241 1.00 0.59 C ATOM 0 H VAL A 24 3.516 -7.479 -0.335 1.00 0.39 H new ATOM 0 HA VAL A 24 2.062 -7.416 -2.802 1.00 0.43 H new ATOM 0 HB VAL A 24 4.400 -5.882 -1.681 1.00 0.45 H new ATOM 0 HG11 VAL A 24 3.705 -4.065 -3.289 1.00 0.47 H new ATOM 0 HG12 VAL A 24 4.194 -5.552 -4.135 1.00 0.47 H new ATOM 0 HG13 VAL A 24 2.468 -5.159 -3.952 1.00 0.47 H new ATOM 0 HG21 VAL A 24 2.710 -4.113 -1.123 1.00 0.59 H new ATOM 0 HG22 VAL A 24 1.419 -5.200 -1.689 1.00 0.59 H new ATOM 0 HG23 VAL A 24 2.392 -5.640 -0.265 1.00 0.59 H new ATOM 393 N GLY A 25 5.154 -8.542 -2.794 1.00 0.43 N ATOM 394 CA GLY A 25 6.200 -9.198 -3.564 1.00 0.49 C ATOM 395 C GLY A 25 7.268 -8.192 -3.977 1.00 0.61 C ATOM 396 O GLY A 25 7.958 -8.397 -4.973 1.00 0.93 O ATOM 0 H GLY A 25 5.354 -8.509 -1.794 1.00 0.43 H new ATOM 0 HA2 GLY A 25 6.651 -9.994 -2.972 1.00 0.49 H new ATOM 0 HA3 GLY A 25 5.769 -9.665 -4.450 1.00 0.49 H new ATOM 400 N THR A 26 7.405 -7.105 -3.208 1.00 0.43 N ATOM 401 CA THR A 26 8.424 -6.090 -3.418 1.00 0.49 C ATOM 402 C THR A 26 9.269 -5.980 -2.142 1.00 0.51 C ATOM 403 O THR A 26 9.510 -6.978 -1.467 1.00 0.56 O ATOM 404 CB THR A 26 7.780 -4.770 -3.885 1.00 0.50 C ATOM 405 OG1 THR A 26 8.822 -3.875 -4.215 1.00 0.65 O ATOM 406 CG2 THR A 26 6.814 -4.157 -2.862 1.00 0.39 C ATOM 0 H THR A 26 6.798 -6.910 -2.412 1.00 0.43 H new ATOM 0 HA THR A 26 9.104 -6.365 -4.224 1.00 0.49 H new ATOM 0 HB THR A 26 7.158 -4.979 -4.755 1.00 0.50 H new ATOM 0 HG1 THR A 26 8.745 -3.617 -5.157 1.00 0.65 H new ATOM 0 HG21 THR A 26 6.401 -3.231 -3.261 1.00 0.39 H new ATOM 0 HG22 THR A 26 6.004 -4.858 -2.660 1.00 0.39 H new ATOM 0 HG23 THR A 26 7.350 -3.946 -1.937 1.00 0.39 H new ATOM 414 N THR A 27 9.714 -4.768 -1.810 1.00 0.62 N ATOM 415 CA THR A 27 10.548 -4.452 -0.664 1.00 0.71 C ATOM 416 C THR A 27 9.868 -3.355 0.159 1.00 0.71 C ATOM 417 O THR A 27 9.134 -2.535 -0.388 1.00 0.75 O ATOM 418 CB THR A 27 11.931 -4.028 -1.181 1.00 0.84 C ATOM 419 OG1 THR A 27 11.802 -3.056 -2.202 1.00 0.95 O ATOM 420 CG2 THR A 27 12.714 -5.240 -1.713 1.00 0.90 C ATOM 0 H THR A 27 9.488 -3.943 -2.365 1.00 0.62 H new ATOM 0 HA THR A 27 10.680 -5.314 -0.010 1.00 0.71 H new ATOM 0 HB THR A 27 12.482 -3.596 -0.346 1.00 0.84 H new ATOM 0 HG1 THR A 27 12.692 -2.795 -2.520 1.00 0.95 H new ATOM 0 HG21 THR A 27 13.690 -4.913 -2.073 1.00 0.90 H new ATOM 0 HG22 THR A 27 12.848 -5.967 -0.912 1.00 0.90 H new ATOM 0 HG23 THR A 27 12.160 -5.700 -2.532 1.00 0.90 H new ATOM 428 N GLN A 28 10.087 -3.344 1.480 1.00 0.76 N ATOM 429 CA GLN A 28 9.523 -2.356 2.402 1.00 0.82 C ATOM 430 C GLN A 28 9.786 -0.942 1.898 1.00 0.87 C ATOM 431 O GLN A 28 8.922 -0.069 1.982 1.00 0.84 O ATOM 432 CB GLN A 28 10.126 -2.586 3.795 1.00 0.95 C ATOM 433 CG GLN A 28 9.675 -1.541 4.830 1.00 1.07 C ATOM 434 CD GLN A 28 10.793 -0.663 5.383 1.00 1.11 C ATOM 435 OE1 GLN A 28 11.813 -0.454 4.737 1.00 2.55 O ATOM 436 NE2 GLN A 28 10.594 -0.129 6.585 1.00 1.66 N ATOM 0 H GLN A 28 10.674 -4.037 1.945 1.00 0.76 H new ATOM 0 HA GLN A 28 8.441 -2.474 2.462 1.00 0.82 H new ATOM 0 HB2 GLN A 28 9.846 -3.579 4.146 1.00 0.95 H new ATOM 0 HB3 GLN A 28 11.213 -2.569 3.721 1.00 0.95 H new ATOM 0 HG2 GLN A 28 8.921 -0.900 4.373 1.00 1.07 H new ATOM 0 HG3 GLN A 28 9.193 -2.057 5.660 1.00 1.07 H new ATOM 0 HE21 GLN A 28 9.732 -0.325 7.094 1.00 1.66 H new ATOM 0 HE22 GLN A 28 11.303 0.477 6.998 1.00 1.66 H new ATOM 445 N GLN A 29 10.979 -0.743 1.345 1.00 0.96 N ATOM 446 CA GLN A 29 11.364 0.514 0.743 1.00 1.02 C ATOM 447 C GLN A 29 10.324 0.959 -0.290 1.00 0.88 C ATOM 448 O GLN A 29 10.013 2.135 -0.324 1.00 0.86 O ATOM 449 CB GLN A 29 12.787 0.401 0.173 1.00 1.26 C ATOM 450 CG GLN A 29 13.644 1.642 0.477 1.00 2.44 C ATOM 451 CD GLN A 29 13.529 2.718 -0.594 1.00 2.74 C ATOM 452 OE1 GLN A 29 12.978 3.787 -0.364 1.00 4.57 O ATOM 453 NE2 GLN A 29 14.079 2.449 -1.775 1.00 2.53 N ATOM 0 H GLN A 29 11.705 -1.458 1.306 1.00 0.96 H new ATOM 0 HA GLN A 29 11.387 1.299 1.499 1.00 1.02 H new ATOM 0 HB2 GLN A 29 13.272 -0.482 0.588 1.00 1.26 H new ATOM 0 HB3 GLN A 29 12.732 0.257 -0.906 1.00 1.26 H new ATOM 0 HG2 GLN A 29 13.342 2.059 1.438 1.00 2.44 H new ATOM 0 HG3 GLN A 29 14.688 1.342 0.573 1.00 2.44 H new ATOM 0 HE21 GLN A 29 14.531 1.548 -1.934 1.00 2.53 H new ATOM 0 HE22 GLN A 29 14.049 3.143 -2.521 1.00 2.53 H new ATOM 462 N SER A 30 9.739 0.052 -1.082 1.00 0.86 N ATOM 463 CA SER A 30 8.662 0.387 -2.010 1.00 0.84 C ATOM 464 C SER A 30 7.426 0.909 -1.288 1.00 0.73 C ATOM 465 O SER A 30 6.788 1.837 -1.776 1.00 0.69 O ATOM 466 CB SER A 30 8.251 -0.828 -2.836 1.00 0.92 C ATOM 467 OG SER A 30 9.385 -1.434 -3.413 1.00 1.25 O ATOM 0 H SER A 30 10.002 -0.933 -1.094 1.00 0.86 H new ATOM 0 HA SER A 30 9.055 1.169 -2.660 1.00 0.84 H new ATOM 0 HB2 SER A 30 7.729 -1.546 -2.204 1.00 0.92 H new ATOM 0 HB3 SER A 30 7.554 -0.526 -3.618 1.00 0.92 H new ATOM 0 HG SER A 30 9.154 -2.336 -3.719 1.00 1.25 H new ATOM 473 N ILE A 31 7.041 0.293 -0.165 1.00 0.73 N ATOM 474 CA ILE A 31 5.905 0.739 0.605 1.00 0.65 C ATOM 475 C ILE A 31 6.208 2.130 1.127 1.00 0.56 C ATOM 476 O ILE A 31 5.498 3.057 0.764 1.00 0.45 O ATOM 477 CB ILE A 31 5.606 -0.260 1.728 1.00 0.76 C ATOM 478 CG1 ILE A 31 4.994 -1.545 1.159 1.00 1.10 C ATOM 479 CG2 ILE A 31 4.584 0.319 2.711 1.00 0.87 C ATOM 480 CD1 ILE A 31 5.837 -2.355 0.181 1.00 1.10 C ATOM 0 H ILE A 31 7.514 -0.523 0.223 1.00 0.73 H new ATOM 0 HA ILE A 31 5.007 0.788 -0.011 1.00 0.65 H new ATOM 0 HB ILE A 31 6.551 -0.468 2.229 1.00 0.76 H new ATOM 0 HG12 ILE A 31 4.735 -2.193 1.996 1.00 1.10 H new ATOM 0 HG13 ILE A 31 4.062 -1.281 0.660 1.00 1.10 H new ATOM 0 HG21 ILE A 31 4.386 -0.407 3.500 1.00 0.87 H new ATOM 0 HG22 ILE A 31 4.980 1.234 3.151 1.00 0.87 H new ATOM 0 HG23 ILE A 31 3.657 0.542 2.183 1.00 0.87 H new ATOM 0 HD11 ILE A 31 5.279 -3.235 -0.138 1.00 1.10 H new ATOM 0 HD12 ILE A 31 6.076 -1.742 -0.688 1.00 1.10 H new ATOM 0 HD13 ILE A 31 6.760 -2.668 0.669 1.00 1.10 H new ATOM 492 N GLU A 32 7.258 2.286 1.939 1.00 0.77 N ATOM 493 CA GLU A 32 7.627 3.598 2.463 1.00 0.79 C ATOM 494 C GLU A 32 7.727 4.616 1.320 1.00 0.65 C ATOM 495 O GLU A 32 7.175 5.709 1.412 1.00 0.57 O ATOM 496 CB GLU A 32 8.910 3.502 3.297 1.00 1.13 C ATOM 497 CG GLU A 32 9.438 4.890 3.698 1.00 1.06 C ATOM 498 CD GLU A 32 9.961 4.886 5.125 1.00 2.15 C ATOM 499 OE1 GLU A 32 9.100 4.741 6.024 1.00 3.42 O ATOM 500 OE2 GLU A 32 11.193 5.003 5.287 1.00 2.61 O ATOM 0 H GLU A 32 7.862 1.523 2.244 1.00 0.77 H new ATOM 0 HA GLU A 32 6.847 3.955 3.136 1.00 0.79 H new ATOM 0 HB2 GLU A 32 8.717 2.914 4.194 1.00 1.13 H new ATOM 0 HB3 GLU A 32 9.674 2.973 2.728 1.00 1.13 H new ATOM 0 HG2 GLU A 32 10.234 5.190 3.017 1.00 1.06 H new ATOM 0 HG3 GLU A 32 8.641 5.627 3.602 1.00 1.06 H new ATOM 507 N GLN A 33 8.381 4.240 0.222 1.00 0.79 N ATOM 508 CA GLN A 33 8.523 5.057 -0.959 1.00 0.88 C ATOM 509 C GLN A 33 7.158 5.479 -1.478 1.00 0.76 C ATOM 510 O GLN A 33 6.950 6.664 -1.622 1.00 0.87 O ATOM 511 CB GLN A 33 9.339 4.321 -2.028 1.00 1.22 C ATOM 512 CG GLN A 33 9.241 5.010 -3.389 1.00 1.52 C ATOM 513 CD GLN A 33 10.274 4.513 -4.398 1.00 1.89 C ATOM 514 OE1 GLN A 33 11.315 3.970 -4.041 1.00 3.02 O ATOM 515 NE2 GLN A 33 9.994 4.694 -5.685 1.00 2.32 N ATOM 0 H GLN A 33 8.836 3.331 0.138 1.00 0.79 H new ATOM 0 HA GLN A 33 9.070 5.963 -0.699 1.00 0.88 H new ATOM 0 HB2 GLN A 33 10.383 4.272 -1.719 1.00 1.22 H new ATOM 0 HB3 GLN A 33 8.984 3.294 -2.114 1.00 1.22 H new ATOM 0 HG2 GLN A 33 8.242 4.853 -3.796 1.00 1.52 H new ATOM 0 HG3 GLN A 33 9.365 6.084 -3.253 1.00 1.52 H new ATOM 0 HE21 GLN A 33 9.122 5.148 -5.958 1.00 2.32 H new ATOM 0 HE22 GLN A 33 10.651 4.379 -6.399 1.00 2.32 H new ATOM 524 N LEU A 34 6.249 4.563 -1.809 1.00 0.68 N ATOM 525 CA LEU A 34 4.945 4.890 -2.386 1.00 0.85 C ATOM 526 C LEU A 34 4.097 5.699 -1.404 1.00 0.89 C ATOM 527 O LEU A 34 3.535 6.736 -1.763 1.00 1.06 O ATOM 528 CB LEU A 34 4.240 3.591 -2.771 1.00 0.94 C ATOM 529 CG LEU A 34 2.812 3.827 -3.284 1.00 1.04 C ATOM 530 CD1 LEU A 34 2.889 4.109 -4.776 1.00 1.71 C ATOM 531 CD2 LEU A 34 1.894 2.632 -3.022 1.00 1.21 C ATOM 0 H LEU A 34 6.398 3.562 -1.683 1.00 0.68 H new ATOM 0 HA LEU A 34 5.086 5.507 -3.274 1.00 0.85 H new ATOM 0 HB2 LEU A 34 4.820 3.081 -3.541 1.00 0.94 H new ATOM 0 HB3 LEU A 34 4.207 2.929 -1.906 1.00 0.94 H new ATOM 0 HG LEU A 34 2.383 4.673 -2.747 1.00 1.04 H new ATOM 0 HD11 LEU A 34 1.886 4.281 -5.166 1.00 1.71 H new ATOM 0 HD12 LEU A 34 3.501 4.994 -4.948 1.00 1.71 H new ATOM 0 HD13 LEU A 34 3.335 3.255 -5.285 1.00 1.71 H new ATOM 0 HD21 LEU A 34 0.896 2.849 -3.403 1.00 1.21 H new ATOM 0 HD22 LEU A 34 2.291 1.751 -3.526 1.00 1.21 H new ATOM 0 HD23 LEU A 34 1.839 2.443 -1.950 1.00 1.21 H new ATOM 543 N GLU A 35 4.097 5.260 -0.148 1.00 0.85 N ATOM 544 CA GLU A 35 3.504 5.945 0.979 1.00 0.97 C ATOM 545 C GLU A 35 3.918 7.403 1.073 1.00 0.92 C ATOM 546 O GLU A 35 3.083 8.292 0.905 1.00 1.32 O ATOM 547 CB GLU A 35 3.868 5.235 2.278 1.00 0.99 C ATOM 548 CG GLU A 35 2.967 4.021 2.500 1.00 1.27 C ATOM 549 CD GLU A 35 2.693 3.769 3.970 1.00 1.40 C ATOM 550 OE1 GLU A 35 3.173 4.529 4.838 1.00 2.35 O ATOM 551 OE2 GLU A 35 1.988 2.773 4.203 1.00 2.61 O ATOM 0 H GLU A 35 4.532 4.376 0.115 1.00 0.85 H new ATOM 0 HA GLU A 35 2.426 5.921 0.821 1.00 0.97 H new ATOM 0 HB2 GLU A 35 4.911 4.919 2.246 1.00 0.99 H new ATOM 0 HB3 GLU A 35 3.770 5.925 3.116 1.00 0.99 H new ATOM 0 HG2 GLU A 35 2.022 4.172 1.977 1.00 1.27 H new ATOM 0 HG3 GLU A 35 3.436 3.139 2.064 1.00 1.27 H new ATOM 558 N ASN A 36 5.183 7.668 1.343 1.00 0.73 N ATOM 559 CA ASN A 36 5.698 9.026 1.376 1.00 0.85 C ATOM 560 C ASN A 36 5.874 9.587 -0.046 1.00 0.95 C ATOM 561 O ASN A 36 6.193 10.758 -0.229 1.00 1.01 O ATOM 562 CB ASN A 36 6.962 9.009 2.239 1.00 1.59 C ATOM 563 CG ASN A 36 7.919 10.150 1.944 1.00 1.75 C ATOM 564 OD1 ASN A 36 7.669 11.295 2.311 1.00 3.06 O ATOM 565 ND2 ASN A 36 9.029 9.831 1.285 1.00 1.78 N ATOM 0 H ASN A 36 5.881 6.952 1.545 1.00 0.73 H new ATOM 0 HA ASN A 36 4.996 9.722 1.835 1.00 0.85 H new ATOM 0 HB2 ASN A 36 6.674 9.050 3.290 1.00 1.59 H new ATOM 0 HB3 ASN A 36 7.482 8.063 2.088 1.00 1.59 H new ATOM 0 HD21 ASN A 36 9.716 10.552 1.064 1.00 1.78 H new ATOM 0 HD22 ASN A 36 9.193 8.865 1.000 1.00 1.78 H new ATOM 572 N GLY A 37 5.605 8.774 -1.062 1.00 1.37 N ATOM 573 CA GLY A 37 5.849 9.077 -2.468 1.00 2.30 C ATOM 574 C GLY A 37 4.684 9.807 -3.062 1.00 0.84 C ATOM 575 O GLY A 37 4.862 10.707 -3.878 1.00 1.13 O ATOM 0 H GLY A 37 5.195 7.850 -0.923 1.00 1.37 H new ATOM 0 HA2 GLY A 37 6.751 9.682 -2.564 1.00 2.30 H new ATOM 0 HA3 GLY A 37 6.025 8.153 -3.019 1.00 2.30 H new ATOM 579 N LYS A 38 3.482 9.404 -2.654 1.00 2.27 N ATOM 580 CA LYS A 38 2.281 10.013 -3.169 1.00 4.29 C ATOM 581 C LYS A 38 2.360 9.942 -4.697 1.00 3.87 C ATOM 582 O LYS A 38 2.144 10.912 -5.419 1.00 4.86 O ATOM 583 CB LYS A 38 2.073 11.416 -2.562 1.00 6.06 C ATOM 584 CG LYS A 38 2.584 11.566 -1.108 1.00 6.40 C ATOM 585 CD LYS A 38 3.856 12.415 -1.040 1.00 6.75 C ATOM 586 CE LYS A 38 3.602 13.902 -1.300 1.00 7.91 C ATOM 587 NZ LYS A 38 3.985 14.711 -0.126 1.00 8.99 N ATOM 0 H LYS A 38 3.326 8.662 -1.972 1.00 2.27 H new ATOM 0 HA LYS A 38 1.377 9.482 -2.871 1.00 4.29 H new ATOM 0 HB2 LYS A 38 2.580 12.149 -3.190 1.00 6.06 H new ATOM 0 HB3 LYS A 38 1.010 11.655 -2.587 1.00 6.06 H new ATOM 0 HG2 LYS A 38 1.808 12.024 -0.495 1.00 6.40 H new ATOM 0 HG3 LYS A 38 2.782 10.580 -0.688 1.00 6.40 H new ATOM 0 HD2 LYS A 38 4.312 12.297 -0.057 1.00 6.75 H new ATOM 0 HD3 LYS A 38 4.574 12.042 -1.771 1.00 6.75 H new ATOM 0 HE2 LYS A 38 4.170 14.226 -2.172 1.00 7.91 H new ATOM 0 HE3 LYS A 38 2.548 14.061 -1.529 1.00 7.91 H new ATOM 0 HZ1 LYS A 38 3.805 15.716 -0.323 1.00 8.99 H new ATOM 0 HZ2 LYS A 38 3.424 14.414 0.698 1.00 8.99 H new ATOM 0 HZ3 LYS A 38 4.996 14.574 0.075 1.00 8.99 H new ATOM 601 N THR A 39 2.460 8.692 -5.150 1.00 2.75 N ATOM 602 CA THR A 39 2.263 8.335 -6.534 1.00 2.51 C ATOM 603 C THR A 39 0.770 8.277 -6.882 1.00 2.52 C ATOM 604 O THR A 39 -0.063 7.747 -6.149 1.00 2.71 O ATOM 605 CB THR A 39 2.951 6.997 -6.804 1.00 2.16 C ATOM 606 OG1 THR A 39 4.308 7.080 -6.421 1.00 2.57 O ATOM 607 CG2 THR A 39 2.878 6.544 -8.262 1.00 1.89 C ATOM 0 H THR A 39 2.683 7.898 -4.550 1.00 2.75 H new ATOM 0 HA THR A 39 2.707 9.099 -7.172 1.00 2.51 H new ATOM 0 HB THR A 39 2.412 6.255 -6.215 1.00 2.16 H new ATOM 0 HG1 THR A 39 4.749 6.222 -6.592 1.00 2.57 H new ATOM 0 HG21 THR A 39 3.389 5.587 -8.372 1.00 1.89 H new ATOM 0 HG22 THR A 39 1.834 6.434 -8.557 1.00 1.89 H new ATOM 0 HG23 THR A 39 3.359 7.287 -8.898 1.00 1.89 H new ATOM 615 N LYS A 40 0.516 8.790 -8.101 1.00 2.44 N ATOM 616 CA LYS A 40 -0.741 8.767 -8.831 1.00 2.40 C ATOM 617 C LYS A 40 -1.113 7.355 -9.280 1.00 2.01 C ATOM 618 O LYS A 40 -2.198 6.918 -8.923 1.00 2.08 O ATOM 619 CB LYS A 40 -0.731 9.769 -10.002 1.00 2.55 C ATOM 620 CG LYS A 40 0.213 9.404 -11.163 1.00 2.77 C ATOM 621 CD LYS A 40 -0.485 8.509 -12.210 1.00 4.31 C ATOM 622 CE LYS A 40 -0.963 9.283 -13.444 1.00 5.18 C ATOM 623 NZ LYS A 40 0.054 9.305 -14.514 1.00 5.66 N ATOM 0 H LYS A 40 1.247 9.264 -8.631 1.00 2.44 H new ATOM 0 HA LYS A 40 -1.523 9.089 -8.144 1.00 2.40 H new ATOM 0 HB2 LYS A 40 -1.745 9.859 -10.392 1.00 2.55 H new ATOM 0 HB3 LYS A 40 -0.449 10.750 -9.619 1.00 2.55 H new ATOM 0 HG2 LYS A 40 0.568 10.316 -11.643 1.00 2.77 H new ATOM 0 HG3 LYS A 40 1.089 8.888 -10.770 1.00 2.77 H new ATOM 0 HD2 LYS A 40 0.204 7.725 -12.525 1.00 4.31 H new ATOM 0 HD3 LYS A 40 -1.339 8.016 -11.745 1.00 4.31 H new ATOM 0 HE2 LYS A 40 -1.878 8.829 -13.824 1.00 5.18 H new ATOM 0 HE3 LYS A 40 -1.209 10.305 -13.157 1.00 5.18 H new ATOM 0 HZ1 LYS A 40 -0.311 9.838 -15.329 1.00 5.66 H new ATOM 0 HZ2 LYS A 40 0.919 9.761 -14.161 1.00 5.66 H new ATOM 0 HZ3 LYS A 40 0.271 8.331 -14.807 1.00 5.66 H new ATOM 637 N ARG A 41 -0.284 6.609 -10.006 1.00 1.72 N ATOM 638 CA ARG A 41 -0.604 5.235 -10.360 1.00 1.42 C ATOM 639 C ARG A 41 0.722 4.480 -10.450 1.00 1.20 C ATOM 640 O ARG A 41 1.430 4.654 -11.440 1.00 1.39 O ATOM 641 CB ARG A 41 -1.443 5.197 -11.651 1.00 1.59 C ATOM 642 CG ARG A 41 -2.087 3.821 -11.895 1.00 1.40 C ATOM 643 CD ARG A 41 -1.274 2.924 -12.836 1.00 2.08 C ATOM 644 NE ARG A 41 -1.500 3.281 -14.247 1.00 2.45 N ATOM 645 CZ ARG A 41 -1.283 2.461 -15.290 1.00 3.52 C ATOM 646 NH1 ARG A 41 -0.752 1.252 -15.084 1.00 4.87 N ATOM 647 NH2 ARG A 41 -1.602 2.854 -16.529 1.00 3.88 N ATOM 0 H ARG A 41 0.615 6.937 -10.360 1.00 1.72 H new ATOM 0 HA ARG A 41 -1.226 4.746 -9.610 1.00 1.42 H new ATOM 0 HB2 ARG A 41 -2.224 5.955 -11.595 1.00 1.59 H new ATOM 0 HB3 ARG A 41 -0.809 5.454 -12.500 1.00 1.59 H new ATOM 0 HG2 ARG A 41 -2.212 3.312 -10.939 1.00 1.40 H new ATOM 0 HG3 ARG A 41 -3.084 3.964 -12.313 1.00 1.40 H new ATOM 0 HD2 ARG A 41 -0.213 3.015 -12.602 1.00 2.08 H new ATOM 0 HD3 ARG A 41 -1.548 1.881 -12.674 1.00 2.08 H new ATOM 0 HE ARG A 41 -1.847 4.219 -14.447 1.00 2.45 H new ATOM 0 HH11 ARG A 41 -0.513 0.954 -14.138 1.00 4.87 H new ATOM 0 HH12 ARG A 41 -0.586 0.627 -15.873 1.00 4.87 H new ATOM 0 HH21 ARG A 41 -2.010 3.776 -16.682 1.00 3.88 H new ATOM 0 HH22 ARG A 41 -1.437 2.231 -17.320 1.00 3.88 H new ATOM 661 N PRO A 42 1.097 3.709 -9.420 1.00 0.96 N ATOM 662 CA PRO A 42 2.274 2.866 -9.424 1.00 0.94 C ATOM 663 C PRO A 42 2.024 1.632 -10.283 1.00 0.84 C ATOM 664 O PRO A 42 0.978 1.479 -10.915 1.00 1.04 O ATOM 665 CB PRO A 42 2.508 2.474 -7.959 1.00 0.87 C ATOM 666 CG PRO A 42 1.119 2.548 -7.336 1.00 0.76 C ATOM 667 CD PRO A 42 0.337 3.527 -8.211 1.00 0.88 C ATOM 0 HA PRO A 42 3.144 3.375 -9.839 1.00 0.94 H new ATOM 0 HB2 PRO A 42 2.931 1.473 -7.876 1.00 0.87 H new ATOM 0 HB3 PRO A 42 3.203 3.156 -7.469 1.00 0.87 H new ATOM 0 HG2 PRO A 42 0.642 1.568 -7.320 1.00 0.76 H new ATOM 0 HG3 PRO A 42 1.169 2.896 -6.304 1.00 0.76 H new ATOM 0 HD2 PRO A 42 -0.656 3.136 -8.434 1.00 0.88 H new ATOM 0 HD3 PRO A 42 0.197 4.478 -7.696 1.00 0.88 H new ATOM 675 N ARG A 43 3.004 0.732 -10.271 1.00 0.69 N ATOM 676 CA ARG A 43 2.954 -0.518 -11.001 1.00 0.65 C ATOM 677 C ARG A 43 2.361 -1.618 -10.133 1.00 0.55 C ATOM 678 O ARG A 43 1.634 -2.470 -10.633 1.00 0.59 O ATOM 679 CB ARG A 43 4.377 -0.875 -11.453 1.00 0.87 C ATOM 680 CG ARG A 43 4.378 -1.919 -12.575 1.00 1.77 C ATOM 681 CD ARG A 43 4.344 -1.242 -13.955 1.00 3.03 C ATOM 682 NE ARG A 43 3.582 -2.025 -14.942 1.00 4.33 N ATOM 683 CZ ARG A 43 3.918 -3.231 -15.429 1.00 4.87 C ATOM 684 NH1 ARG A 43 5.062 -3.809 -15.053 1.00 4.46 N ATOM 685 NH2 ARG A 43 3.101 -3.850 -16.290 1.00 6.46 N ATOM 0 H ARG A 43 3.867 0.859 -9.743 1.00 0.69 H new ATOM 0 HA ARG A 43 2.313 -0.414 -11.876 1.00 0.65 H new ATOM 0 HB2 ARG A 43 4.885 0.026 -11.796 1.00 0.87 H new ATOM 0 HB3 ARG A 43 4.943 -1.256 -10.603 1.00 0.87 H new ATOM 0 HG2 ARG A 43 5.267 -2.544 -12.494 1.00 1.77 H new ATOM 0 HG3 ARG A 43 3.515 -2.576 -12.467 1.00 1.77 H new ATOM 0 HD2 ARG A 43 3.901 -0.251 -13.860 1.00 3.03 H new ATOM 0 HD3 ARG A 43 5.364 -1.102 -14.314 1.00 3.03 H new ATOM 0 HE ARG A 43 2.716 -1.612 -15.289 1.00 4.33 H new ATOM 0 HH11 ARG A 43 5.681 -3.335 -14.396 1.00 4.46 H new ATOM 0 HH12 ARG A 43 5.316 -4.725 -15.423 1.00 4.46 H new ATOM 0 HH21 ARG A 43 2.228 -3.406 -16.574 1.00 6.46 H new ATOM 0 HH22 ARG A 43 3.352 -4.766 -16.663 1.00 6.46 H new ATOM 699 N PHE A 44 2.663 -1.589 -8.834 1.00 0.52 N ATOM 700 CA PHE A 44 2.217 -2.621 -7.908 1.00 0.44 C ATOM 701 C PHE A 44 0.942 -2.174 -7.194 1.00 0.38 C ATOM 702 O PHE A 44 0.557 -2.766 -6.188 1.00 0.38 O ATOM 703 CB PHE A 44 3.353 -2.969 -6.941 1.00 0.48 C ATOM 704 CG PHE A 44 3.755 -1.823 -6.044 1.00 0.37 C ATOM 705 CD1 PHE A 44 4.721 -0.893 -6.468 1.00 1.79 C ATOM 706 CD2 PHE A 44 3.106 -1.650 -4.809 1.00 1.89 C ATOM 707 CE1 PHE A 44 5.064 0.186 -5.637 1.00 1.65 C ATOM 708 CE2 PHE A 44 3.467 -0.592 -3.967 1.00 2.16 C ATOM 709 CZ PHE A 44 4.476 0.298 -4.366 1.00 0.87 C ATOM 0 H PHE A 44 3.220 -0.853 -8.400 1.00 0.52 H new ATOM 0 HA PHE A 44 1.966 -3.531 -8.452 1.00 0.44 H new ATOM 0 HB2 PHE A 44 3.047 -3.813 -6.323 1.00 0.48 H new ATOM 0 HB3 PHE A 44 4.221 -3.292 -7.515 1.00 0.48 H new ATOM 0 HD1 PHE A 44 5.198 -1.008 -7.430 1.00 1.79 H new ATOM 0 HD2 PHE A 44 2.327 -2.335 -4.509 1.00 1.89 H new ATOM 0 HE1 PHE A 44 5.776 0.925 -5.973 1.00 1.65 H new ATOM 0 HE2 PHE A 44 2.972 -0.461 -3.016 1.00 2.16 H new ATOM 0 HZ PHE A 44 4.803 1.075 -3.691 1.00 0.87 H new ATOM 719 N LEU A 45 0.254 -1.157 -7.733 1.00 0.46 N ATOM 720 CA LEU A 45 -1.036 -0.740 -7.196 1.00 0.53 C ATOM 721 C LEU A 45 -1.988 -1.932 -7.032 1.00 0.49 C ATOM 722 O LEU A 45 -2.520 -2.113 -5.937 1.00 0.47 O ATOM 723 CB LEU A 45 -1.666 0.395 -8.039 1.00 0.71 C ATOM 724 CG LEU A 45 -2.529 1.375 -7.215 1.00 0.86 C ATOM 725 CD1 LEU A 45 -1.791 2.206 -6.139 1.00 2.44 C ATOM 726 CD2 LEU A 45 -3.347 2.305 -8.125 1.00 1.74 C ATOM 0 H LEU A 45 0.573 -0.615 -8.536 1.00 0.46 H new ATOM 0 HA LEU A 45 -0.860 -0.333 -6.200 1.00 0.53 H new ATOM 0 HB2 LEU A 45 -0.871 0.953 -8.533 1.00 0.71 H new ATOM 0 HB3 LEU A 45 -2.281 -0.046 -8.823 1.00 0.71 H new ATOM 0 HG LEU A 45 -3.187 0.712 -6.653 1.00 0.86 H new ATOM 0 HD11 LEU A 45 -2.503 2.855 -5.629 1.00 2.44 H new ATOM 0 HD12 LEU A 45 -1.329 1.535 -5.415 1.00 2.44 H new ATOM 0 HD13 LEU A 45 -1.021 2.814 -6.614 1.00 2.44 H new ATOM 0 HD21 LEU A 45 -3.943 2.982 -7.512 1.00 1.74 H new ATOM 0 HD22 LEU A 45 -2.672 2.885 -8.754 1.00 1.74 H new ATOM 0 HD23 LEU A 45 -4.008 1.709 -8.755 1.00 1.74 H new ATOM 738 N PRO A 46 -2.205 -2.771 -8.063 1.00 0.53 N ATOM 739 CA PRO A 46 -3.106 -3.897 -7.924 1.00 0.56 C ATOM 740 C PRO A 46 -2.561 -4.909 -6.914 1.00 0.51 C ATOM 741 O PRO A 46 -3.336 -5.505 -6.174 1.00 0.57 O ATOM 742 CB PRO A 46 -3.301 -4.486 -9.320 1.00 0.66 C ATOM 743 CG PRO A 46 -2.151 -3.941 -10.165 1.00 0.71 C ATOM 744 CD PRO A 46 -1.543 -2.790 -9.363 1.00 0.60 C ATOM 0 HA PRO A 46 -4.073 -3.590 -7.526 1.00 0.56 H new ATOM 0 HB2 PRO A 46 -3.283 -5.575 -9.291 1.00 0.66 H new ATOM 0 HB3 PRO A 46 -4.265 -4.194 -9.737 1.00 0.66 H new ATOM 0 HG2 PRO A 46 -1.409 -4.715 -10.359 1.00 0.71 H new ATOM 0 HG3 PRO A 46 -2.510 -3.594 -11.134 1.00 0.71 H new ATOM 0 HD2 PRO A 46 -0.468 -2.929 -9.245 1.00 0.60 H new ATOM 0 HD3 PRO A 46 -1.687 -1.842 -9.882 1.00 0.60 H new ATOM 752 N GLU A 47 -1.240 -5.086 -6.851 1.00 0.49 N ATOM 753 CA GLU A 47 -0.609 -6.061 -5.976 1.00 0.45 C ATOM 754 C GLU A 47 -0.872 -5.675 -4.525 1.00 0.38 C ATOM 755 O GLU A 47 -1.356 -6.481 -3.733 1.00 0.44 O ATOM 756 CB GLU A 47 0.896 -6.129 -6.267 1.00 0.46 C ATOM 757 CG GLU A 47 1.214 -6.339 -7.756 1.00 0.82 C ATOM 758 CD GLU A 47 0.564 -7.586 -8.337 1.00 1.53 C ATOM 759 OE1 GLU A 47 0.527 -8.602 -7.613 1.00 2.78 O ATOM 760 OE2 GLU A 47 0.110 -7.484 -9.496 1.00 2.79 O ATOM 0 H GLU A 47 -0.578 -4.550 -7.412 1.00 0.49 H new ATOM 0 HA GLU A 47 -1.030 -7.050 -6.157 1.00 0.45 H new ATOM 0 HB2 GLU A 47 1.368 -5.207 -5.928 1.00 0.46 H new ATOM 0 HB3 GLU A 47 1.335 -6.943 -5.690 1.00 0.46 H new ATOM 0 HG2 GLU A 47 0.880 -5.467 -8.319 1.00 0.82 H new ATOM 0 HG3 GLU A 47 2.294 -6.407 -7.884 1.00 0.82 H new ATOM 767 N LEU A 48 -0.586 -4.416 -4.182 1.00 0.40 N ATOM 768 CA LEU A 48 -0.868 -3.907 -2.854 1.00 0.45 C ATOM 769 C LEU A 48 -2.371 -3.912 -2.594 1.00 0.47 C ATOM 770 O LEU A 48 -2.793 -4.338 -1.519 1.00 0.51 O ATOM 771 CB LEU A 48 -0.155 -2.564 -2.651 1.00 0.67 C ATOM 772 CG LEU A 48 -0.412 -1.990 -1.249 1.00 0.76 C ATOM 773 CD1 LEU A 48 0.769 -1.124 -0.784 1.00 1.52 C ATOM 774 CD2 LEU A 48 -1.728 -1.198 -1.256 1.00 1.94 C ATOM 0 H LEU A 48 -0.159 -3.737 -4.812 1.00 0.40 H new ATOM 0 HA LEU A 48 -0.459 -4.561 -2.084 1.00 0.45 H new ATOM 0 HB2 LEU A 48 0.917 -2.695 -2.800 1.00 0.67 H new ATOM 0 HB3 LEU A 48 -0.497 -1.853 -3.403 1.00 0.67 H new ATOM 0 HG LEU A 48 -0.504 -2.809 -0.536 1.00 0.76 H new ATOM 0 HD11 LEU A 48 0.562 -0.730 0.211 1.00 1.52 H new ATOM 0 HD12 LEU A 48 1.674 -1.730 -0.753 1.00 1.52 H new ATOM 0 HD13 LEU A 48 0.910 -0.297 -1.480 1.00 1.52 H new ATOM 0 HD21 LEU A 48 -1.912 -0.790 -0.262 1.00 1.94 H new ATOM 0 HD22 LEU A 48 -1.658 -0.383 -1.976 1.00 1.94 H new ATOM 0 HD23 LEU A 48 -2.549 -1.859 -1.535 1.00 1.94 H new ATOM 786 N ALA A 49 -3.185 -3.496 -3.569 1.00 0.52 N ATOM 787 CA ALA A 49 -4.631 -3.545 -3.415 1.00 0.60 C ATOM 788 C ALA A 49 -5.112 -4.950 -3.060 1.00 0.64 C ATOM 789 O ALA A 49 -5.909 -5.092 -2.137 1.00 0.71 O ATOM 790 CB ALA A 49 -5.371 -3.012 -4.645 1.00 0.62 C ATOM 0 H ALA A 49 -2.865 -3.126 -4.464 1.00 0.52 H new ATOM 0 HA ALA A 49 -4.871 -2.883 -2.583 1.00 0.60 H new ATOM 0 HB1 ALA A 49 -6.446 -3.071 -4.477 1.00 0.62 H new ATOM 0 HB2 ALA A 49 -5.088 -1.974 -4.819 1.00 0.62 H new ATOM 0 HB3 ALA A 49 -5.107 -3.611 -5.517 1.00 0.62 H new ATOM 796 N SER A 50 -4.618 -5.971 -3.763 1.00 0.64 N ATOM 797 CA SER A 50 -4.930 -7.369 -3.499 1.00 0.73 C ATOM 798 C SER A 50 -4.419 -7.790 -2.122 1.00 0.66 C ATOM 799 O SER A 50 -5.185 -8.326 -1.326 1.00 0.72 O ATOM 800 CB SER A 50 -4.363 -8.277 -4.603 1.00 0.82 C ATOM 801 OG SER A 50 -5.375 -8.569 -5.548 1.00 1.80 O ATOM 0 H SER A 50 -3.978 -5.842 -4.546 1.00 0.64 H new ATOM 0 HA SER A 50 -6.014 -7.480 -3.501 1.00 0.73 H new ATOM 0 HB2 SER A 50 -3.523 -7.786 -5.095 1.00 0.82 H new ATOM 0 HB3 SER A 50 -3.982 -9.200 -4.167 1.00 0.82 H new ATOM 0 HG SER A 50 -5.010 -9.146 -6.251 1.00 1.80 H new ATOM 807 N ALA A 51 -3.133 -7.564 -1.838 1.00 0.61 N ATOM 808 CA ALA A 51 -2.526 -7.927 -0.562 1.00 0.65 C ATOM 809 C ALA A 51 -3.344 -7.379 0.605 1.00 0.71 C ATOM 810 O ALA A 51 -3.598 -8.089 1.576 1.00 0.88 O ATOM 811 CB ALA A 51 -1.088 -7.409 -0.490 1.00 0.66 C ATOM 0 H ALA A 51 -2.485 -7.123 -2.491 1.00 0.61 H new ATOM 0 HA ALA A 51 -2.512 -9.014 -0.489 1.00 0.65 H new ATOM 0 HB1 ALA A 51 -0.648 -7.688 0.468 1.00 0.66 H new ATOM 0 HB2 ALA A 51 -0.503 -7.846 -1.299 1.00 0.66 H new ATOM 0 HB3 ALA A 51 -1.087 -6.323 -0.588 1.00 0.66 H new ATOM 817 N LEU A 52 -3.738 -6.107 0.517 1.00 0.66 N ATOM 818 CA LEU A 52 -4.555 -5.481 1.540 1.00 0.74 C ATOM 819 C LEU A 52 -6.028 -5.901 1.478 1.00 0.78 C ATOM 820 O LEU A 52 -6.683 -6.006 2.514 1.00 0.93 O ATOM 821 CB LEU A 52 -4.442 -3.955 1.445 1.00 0.75 C ATOM 822 CG LEU A 52 -3.633 -3.282 2.564 1.00 1.00 C ATOM 823 CD1 LEU A 52 -3.573 -4.031 3.907 1.00 2.66 C ATOM 824 CD2 LEU A 52 -2.202 -2.960 2.186 1.00 1.46 C ATOM 0 H LEU A 52 -3.499 -5.492 -0.261 1.00 0.66 H new ATOM 0 HA LEU A 52 -4.170 -5.826 2.500 1.00 0.74 H new ATOM 0 HB2 LEU A 52 -3.987 -3.701 0.488 1.00 0.75 H new ATOM 0 HB3 LEU A 52 -5.447 -3.533 1.442 1.00 0.75 H new ATOM 0 HG LEU A 52 -4.217 -2.372 2.699 1.00 1.00 H new ATOM 0 HD11 LEU A 52 -2.975 -3.459 4.616 1.00 2.66 H new ATOM 0 HD12 LEU A 52 -4.582 -4.155 4.300 1.00 2.66 H new ATOM 0 HD13 LEU A 52 -3.119 -5.011 3.757 1.00 2.66 H new ATOM 0 HD21 LEU A 52 -1.700 -2.487 3.030 1.00 1.46 H new ATOM 0 HD22 LEU A 52 -1.680 -3.880 1.922 1.00 1.46 H new ATOM 0 HD23 LEU A 52 -2.195 -2.281 1.333 1.00 1.46 H new ATOM 836 N GLY A 53 -6.561 -6.050 0.267 1.00 0.73 N ATOM 837 CA GLY A 53 -7.954 -6.352 -0.026 1.00 0.85 C ATOM 838 C GLY A 53 -8.800 -5.086 -0.201 1.00 0.89 C ATOM 839 O GLY A 53 -9.973 -5.083 0.163 1.00 1.41 O ATOM 0 H GLY A 53 -5.999 -5.958 -0.579 1.00 0.73 H new ATOM 0 HA2 GLY A 53 -8.010 -6.952 -0.934 1.00 0.85 H new ATOM 0 HA3 GLY A 53 -8.370 -6.955 0.781 1.00 0.85 H new ATOM 843 N VAL A 54 -8.220 -4.014 -0.755 1.00 0.54 N ATOM 844 CA VAL A 54 -8.932 -2.773 -1.081 1.00 0.52 C ATOM 845 C VAL A 54 -9.067 -2.659 -2.601 1.00 0.47 C ATOM 846 O VAL A 54 -8.433 -3.413 -3.335 1.00 0.53 O ATOM 847 CB VAL A 54 -8.220 -1.541 -0.489 1.00 0.58 C ATOM 848 CG1 VAL A 54 -8.214 -1.579 1.042 1.00 0.81 C ATOM 849 CG2 VAL A 54 -6.795 -1.385 -1.031 1.00 0.69 C ATOM 0 H VAL A 54 -7.229 -3.984 -0.993 1.00 0.54 H new ATOM 0 HA VAL A 54 -9.925 -2.806 -0.633 1.00 0.52 H new ATOM 0 HB VAL A 54 -8.790 -0.668 -0.806 1.00 0.58 H new ATOM 0 HG11 VAL A 54 -7.704 -0.695 1.426 1.00 0.81 H new ATOM 0 HG12 VAL A 54 -9.240 -1.594 1.410 1.00 0.81 H new ATOM 0 HG13 VAL A 54 -7.694 -2.474 1.382 1.00 0.81 H new ATOM 0 HG21 VAL A 54 -6.331 -0.504 -0.587 1.00 0.69 H new ATOM 0 HG22 VAL A 54 -6.211 -2.270 -0.778 1.00 0.69 H new ATOM 0 HG23 VAL A 54 -6.828 -1.270 -2.114 1.00 0.69 H new ATOM 859 N SER A 55 -9.878 -1.718 -3.085 1.00 0.45 N ATOM 860 CA SER A 55 -10.125 -1.536 -4.501 1.00 0.50 C ATOM 861 C SER A 55 -9.154 -0.505 -5.101 1.00 0.54 C ATOM 862 O SER A 55 -8.725 0.437 -4.431 1.00 0.54 O ATOM 863 CB SER A 55 -11.592 -1.133 -4.645 1.00 0.59 C ATOM 864 OG SER A 55 -11.865 -0.019 -3.818 1.00 0.69 O ATOM 0 H SER A 55 -10.383 -1.058 -2.493 1.00 0.45 H new ATOM 0 HA SER A 55 -9.945 -2.454 -5.061 1.00 0.50 H new ATOM 0 HB2 SER A 55 -11.811 -0.889 -5.684 1.00 0.59 H new ATOM 0 HB3 SER A 55 -12.237 -1.968 -4.371 1.00 0.59 H new ATOM 0 HG SER A 55 -12.384 0.643 -4.321 1.00 0.69 H new ATOM 870 N VAL A 56 -8.785 -0.678 -6.375 1.00 0.62 N ATOM 871 CA VAL A 56 -7.857 0.222 -7.056 1.00 0.64 C ATOM 872 C VAL A 56 -8.395 1.657 -7.043 1.00 0.62 C ATOM 873 O VAL A 56 -7.655 2.593 -6.750 1.00 0.64 O ATOM 874 CB VAL A 56 -7.558 -0.264 -8.482 1.00 0.71 C ATOM 875 CG1 VAL A 56 -6.544 0.659 -9.172 1.00 0.58 C ATOM 876 CG2 VAL A 56 -6.959 -1.678 -8.456 1.00 0.93 C ATOM 0 H VAL A 56 -9.122 -1.444 -6.958 1.00 0.62 H new ATOM 0 HA VAL A 56 -6.911 0.217 -6.514 1.00 0.64 H new ATOM 0 HB VAL A 56 -8.501 -0.261 -9.028 1.00 0.71 H new ATOM 0 HG11 VAL A 56 -6.348 0.295 -10.180 1.00 0.58 H new ATOM 0 HG12 VAL A 56 -6.948 1.670 -9.224 1.00 0.58 H new ATOM 0 HG13 VAL A 56 -5.615 0.669 -8.603 1.00 0.58 H new ATOM 0 HG21 VAL A 56 -6.754 -2.005 -9.475 1.00 0.93 H new ATOM 0 HG22 VAL A 56 -6.031 -1.670 -7.884 1.00 0.93 H new ATOM 0 HG23 VAL A 56 -7.666 -2.364 -7.990 1.00 0.93 H new ATOM 886 N ASP A 57 -9.686 1.831 -7.330 1.00 0.65 N ATOM 887 CA ASP A 57 -10.398 3.095 -7.182 1.00 0.66 C ATOM 888 C ASP A 57 -10.084 3.754 -5.844 1.00 0.56 C ATOM 889 O ASP A 57 -9.895 4.966 -5.813 1.00 0.66 O ATOM 890 CB ASP A 57 -11.915 2.901 -7.337 1.00 0.75 C ATOM 891 CG ASP A 57 -12.367 1.575 -6.759 1.00 1.64 C ATOM 892 OD1 ASP A 57 -12.041 0.565 -7.422 1.00 2.51 O ATOM 893 OD2 ASP A 57 -12.911 1.575 -5.634 1.00 2.86 O ATOM 0 H ASP A 57 -10.277 1.077 -7.680 1.00 0.65 H new ATOM 0 HA ASP A 57 -10.053 3.755 -7.978 1.00 0.66 H new ATOM 0 HB2 ASP A 57 -12.440 3.715 -6.837 1.00 0.75 H new ATOM 0 HB3 ASP A 57 -12.183 2.949 -8.392 1.00 0.75 H new ATOM 898 N TRP A 58 -9.993 2.997 -4.750 1.00 0.46 N ATOM 899 CA TRP A 58 -9.627 3.561 -3.458 1.00 0.46 C ATOM 900 C TRP A 58 -8.130 3.836 -3.416 1.00 0.53 C ATOM 901 O TRP A 58 -7.694 4.876 -2.941 1.00 0.65 O ATOM 902 CB TRP A 58 -10.044 2.637 -2.319 1.00 0.49 C ATOM 903 CG TRP A 58 -9.759 3.170 -0.950 1.00 0.59 C ATOM 904 CD1 TRP A 58 -10.541 4.026 -0.258 1.00 0.70 C ATOM 905 CD2 TRP A 58 -8.590 2.936 -0.112 1.00 0.70 C ATOM 906 NE1 TRP A 58 -9.991 4.258 0.985 1.00 0.78 N ATOM 907 CE2 TRP A 58 -8.779 3.615 1.128 1.00 0.82 C ATOM 908 CE3 TRP A 58 -7.369 2.251 -0.294 1.00 0.78 C ATOM 909 CZ2 TRP A 58 -7.825 3.572 2.156 1.00 0.99 C ATOM 910 CZ3 TRP A 58 -6.398 2.221 0.722 1.00 0.96 C ATOM 911 CH2 TRP A 58 -6.649 2.839 1.956 1.00 1.05 C ATOM 0 H TRP A 58 -10.168 1.992 -4.737 1.00 0.46 H new ATOM 0 HA TRP A 58 -10.159 4.504 -3.328 1.00 0.46 H new ATOM 0 HB2 TRP A 58 -11.112 2.438 -2.402 1.00 0.49 H new ATOM 0 HB3 TRP A 58 -9.532 1.682 -2.437 1.00 0.49 H new ATOM 0 HD1 TRP A 58 -11.459 4.463 -0.623 1.00 0.70 H new ATOM 0 HE1 TRP A 58 -10.425 4.832 1.707 1.00 0.78 H new ATOM 0 HE3 TRP A 58 -7.178 1.743 -1.228 1.00 0.78 H new ATOM 0 HZ2 TRP A 58 -7.995 4.095 3.085 1.00 0.99 H new ATOM 0 HZ3 TRP A 58 -5.456 1.721 0.552 1.00 0.96 H new ATOM 0 HH2 TRP A 58 -5.930 2.749 2.757 1.00 1.05 H new ATOM 922 N LEU A 59 -7.314 2.924 -3.927 1.00 0.55 N ATOM 923 CA LEU A 59 -5.891 3.193 -4.045 1.00 0.73 C ATOM 924 C LEU A 59 -5.582 4.440 -4.882 1.00 0.87 C ATOM 925 O LEU A 59 -4.503 4.999 -4.711 1.00 1.20 O ATOM 926 CB LEU A 59 -5.167 1.971 -4.597 1.00 0.82 C ATOM 927 CG LEU A 59 -4.418 1.168 -3.528 1.00 0.93 C ATOM 928 CD1 LEU A 59 -3.693 0.015 -4.217 1.00 1.09 C ATOM 929 CD2 LEU A 59 -3.441 1.972 -2.651 1.00 1.14 C ATOM 0 H LEU A 59 -7.608 2.006 -4.261 1.00 0.55 H new ATOM 0 HA LEU A 59 -5.523 3.404 -3.041 1.00 0.73 H new ATOM 0 HB2 LEU A 59 -5.891 1.321 -5.087 1.00 0.82 H new ATOM 0 HB3 LEU A 59 -4.459 2.293 -5.361 1.00 0.82 H new ATOM 0 HG LEU A 59 -5.172 0.815 -2.825 1.00 0.93 H new ATOM 0 HD11 LEU A 59 -3.152 -0.571 -3.474 1.00 1.09 H new ATOM 0 HD12 LEU A 59 -4.419 -0.621 -4.722 1.00 1.09 H new ATOM 0 HD13 LEU A 59 -2.989 0.413 -4.948 1.00 1.09 H new ATOM 0 HD21 LEU A 59 -2.967 1.306 -1.930 1.00 1.14 H new ATOM 0 HD22 LEU A 59 -2.677 2.428 -3.281 1.00 1.14 H new ATOM 0 HD23 LEU A 59 -3.986 2.752 -2.120 1.00 1.14 H new ATOM 941 N LEU A 60 -6.487 4.886 -5.757 1.00 0.79 N ATOM 942 CA LEU A 60 -6.375 6.139 -6.504 1.00 0.90 C ATOM 943 C LEU A 60 -7.050 7.313 -5.776 1.00 0.98 C ATOM 944 O LEU A 60 -6.440 8.369 -5.626 1.00 1.21 O ATOM 945 CB LEU A 60 -6.958 5.939 -7.907 1.00 0.91 C ATOM 946 CG LEU A 60 -6.098 4.970 -8.736 1.00 0.98 C ATOM 947 CD1 LEU A 60 -6.771 4.642 -10.070 1.00 1.72 C ATOM 948 CD2 LEU A 60 -4.711 5.564 -8.995 1.00 1.27 C ATOM 0 H LEU A 60 -7.341 4.370 -5.970 1.00 0.79 H new ATOM 0 HA LEU A 60 -5.320 6.402 -6.585 1.00 0.90 H new ATOM 0 HB2 LEU A 60 -7.974 5.552 -7.829 1.00 0.91 H new ATOM 0 HB3 LEU A 60 -7.021 6.900 -8.417 1.00 0.91 H new ATOM 0 HG LEU A 60 -5.991 4.050 -8.161 1.00 0.98 H new ATOM 0 HD11 LEU A 60 -6.142 3.955 -10.636 1.00 1.72 H new ATOM 0 HD12 LEU A 60 -7.739 4.177 -9.884 1.00 1.72 H new ATOM 0 HD13 LEU A 60 -6.912 5.559 -10.642 1.00 1.72 H new ATOM 0 HD21 LEU A 60 -4.119 4.863 -9.583 1.00 1.27 H new ATOM 0 HD22 LEU A 60 -4.813 6.501 -9.543 1.00 1.27 H new ATOM 0 HD23 LEU A 60 -4.212 5.752 -8.044 1.00 1.27 H new ATOM 960 N ASN A 61 -8.273 7.115 -5.275 1.00 0.84 N ATOM 961 CA ASN A 61 -9.043 8.119 -4.538 1.00 0.91 C ATOM 962 C ASN A 61 -8.573 8.180 -3.091 1.00 1.00 C ATOM 963 O ASN A 61 -7.934 9.142 -2.675 1.00 1.86 O ATOM 964 CB ASN A 61 -10.544 7.784 -4.537 1.00 1.73 C ATOM 965 CG ASN A 61 -11.230 8.123 -5.850 1.00 1.85 C ATOM 966 OD1 ASN A 61 -11.653 9.255 -6.056 1.00 2.52 O ATOM 967 ND2 ASN A 61 -11.370 7.150 -6.742 1.00 1.79 N ATOM 0 H ASN A 61 -8.767 6.228 -5.374 1.00 0.84 H new ATOM 0 HA ASN A 61 -8.886 9.077 -5.034 1.00 0.91 H new ATOM 0 HB2 ASN A 61 -10.673 6.722 -4.330 1.00 1.73 H new ATOM 0 HB3 ASN A 61 -11.031 8.328 -3.728 1.00 1.73 H new ATOM 0 HD21 ASN A 61 -11.840 7.334 -7.628 1.00 1.79 H new ATOM 0 HD22 ASN A 61 -11.007 6.218 -6.541 1.00 1.79 H new ATOM 974 N GLY A 62 -8.877 7.131 -2.333 1.00 0.86 N ATOM 975 CA GLY A 62 -8.367 6.953 -0.996 1.00 1.76 C ATOM 976 C GLY A 62 -9.095 7.842 -0.005 1.00 1.75 C ATOM 977 O GLY A 62 -8.566 8.866 0.420 1.00 2.86 O ATOM 0 H GLY A 62 -9.492 6.378 -2.642 1.00 0.86 H new ATOM 0 HA2 GLY A 62 -8.475 5.910 -0.699 1.00 1.76 H new ATOM 0 HA3 GLY A 62 -7.301 7.181 -0.978 1.00 1.76 H new