USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 22 TYR OH : rot 154:sc= -0.225! USER MOD Set 1.2: A 27 GLN : amide:sc= -1.13! C(o=-1.4!,f=-8.8!) USER MOD Single : A 1 CYS N :NH3+ -156:sc= 0.0478 (180deg=0.00372) USER MOD Single : A 3 SER OG : rot -19:sc= 0.605 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 134:sc= -0.15 (180deg=-1.29) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 30:sc= -0.225 USER MOD Single : A 19 ASN : amide:sc= -4.6! C(o=-4.6!,f=-13!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -13.7! C(o=-23!,f=-14!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 44:sc= 0.133 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.114 (180deg=-0.605) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -92:sc= 0.777 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.488 -9.525 -0.448 1.00 0.00 N ATOM 2 CA CYS A 1 3.403 -8.528 -0.663 1.00 0.00 C ATOM 3 C CYS A 1 3.397 -7.512 0.482 1.00 0.00 C ATOM 4 O CYS A 1 3.217 -7.860 1.632 1.00 0.00 O ATOM 5 CB CYS A 1 2.047 -9.242 -0.716 1.00 0.00 C ATOM 6 SG CYS A 1 1.614 -9.850 0.938 1.00 0.00 S ATOM 0 H1 CYS A 1 4.762 -9.942 -1.361 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.311 -9.055 -0.020 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.149 -10.275 0.187 1.00 0.00 H new ATOM 0 HA CYS A 1 3.578 -8.010 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.278 -8.558 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.089 -10.073 -1.420 1.00 0.00 H new ATOM 13 N GLY A 2 3.585 -6.252 0.184 1.00 0.00 N ATOM 14 CA GLY A 2 3.573 -5.236 1.273 1.00 0.00 C ATOM 15 C GLY A 2 2.272 -5.384 2.058 1.00 0.00 C ATOM 16 O GLY A 2 1.273 -4.771 1.741 1.00 0.00 O ATOM 0 H GLY A 2 3.744 -5.888 -0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.431 -5.376 1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.652 -4.232 0.856 1.00 0.00 H new ATOM 20 N SER A 3 2.267 -6.212 3.069 1.00 0.00 N ATOM 21 CA SER A 3 1.023 -6.417 3.863 1.00 0.00 C ATOM 22 C SER A 3 1.205 -5.822 5.257 1.00 0.00 C ATOM 23 O SER A 3 1.863 -6.397 6.101 1.00 0.00 O ATOM 24 CB SER A 3 0.746 -7.922 3.977 1.00 0.00 C ATOM 25 OG SER A 3 -0.654 -8.149 3.899 1.00 0.00 O ATOM 0 H SER A 3 3.073 -6.755 3.379 1.00 0.00 H new ATOM 0 HA SER A 3 0.184 -5.925 3.370 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.258 -8.459 3.179 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.136 -8.305 4.920 1.00 0.00 H new ATOM 0 HG SER A 3 -1.132 -7.317 4.099 1.00 0.00 H new ATOM 31 N LYS A 4 0.620 -4.680 5.511 1.00 0.00 N ATOM 32 CA LYS A 4 0.760 -4.058 6.854 1.00 0.00 C ATOM 33 C LYS A 4 2.243 -4.034 7.247 1.00 0.00 C ATOM 34 O LYS A 4 2.852 -5.049 7.518 1.00 0.00 O ATOM 35 CB LYS A 4 -0.081 -4.863 7.858 1.00 0.00 C ATOM 36 CG LYS A 4 0.403 -4.631 9.286 1.00 0.00 C ATOM 37 CD LYS A 4 -0.643 -5.146 10.277 1.00 0.00 C ATOM 38 CE LYS A 4 0.045 -5.549 11.585 1.00 0.00 C ATOM 39 NZ LYS A 4 -0.972 -6.073 12.536 1.00 0.00 N ATOM 0 H LYS A 4 0.053 -4.155 4.845 1.00 0.00 H new ATOM 0 HA LYS A 4 0.399 -3.030 6.848 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.129 -4.575 7.774 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.022 -5.925 7.618 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.352 -5.143 9.446 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.582 -3.569 9.451 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.388 -4.374 10.469 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.171 -6.000 9.853 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.803 -6.308 11.391 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.557 -4.690 12.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.507 -6.347 13.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.680 -5.336 12.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.441 -6.903 12.120 1.00 0.00 H new ATOM 53 N ARG A 5 2.832 -2.866 7.256 1.00 0.00 N ATOM 54 CA ARG A 5 4.280 -2.743 7.600 1.00 0.00 C ATOM 55 C ARG A 5 5.071 -3.738 6.747 1.00 0.00 C ATOM 56 O ARG A 5 5.390 -4.832 7.173 1.00 0.00 O ATOM 57 CB ARG A 5 4.533 -3.014 9.101 1.00 0.00 C ATOM 58 CG ARG A 5 3.211 -3.113 9.855 1.00 0.00 C ATOM 59 CD ARG A 5 3.477 -3.191 11.357 1.00 0.00 C ATOM 60 NE ARG A 5 4.151 -1.939 11.815 1.00 0.00 N ATOM 61 CZ ARG A 5 5.374 -1.969 12.285 1.00 0.00 C ATOM 62 NH1 ARG A 5 6.043 -3.091 12.329 1.00 0.00 N ATOM 63 NH2 ARG A 5 5.933 -0.870 12.710 1.00 0.00 N ATOM 0 H ARG A 5 2.367 -1.985 7.038 1.00 0.00 H new ATOM 0 HA ARG A 5 4.605 -1.723 7.394 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.097 -3.939 9.220 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.141 -2.214 9.524 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.588 -2.247 9.631 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.660 -3.995 9.528 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.539 -3.328 11.895 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.103 -4.055 11.581 1.00 0.00 H new ATOM 0 HE ARG A 5 3.653 -1.050 11.761 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.614 -3.954 11.996 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.994 -3.103 12.697 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.418 0.010 12.676 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.885 -0.891 13.076 1.00 0.00 H new ATOM 77 N ALA A 6 5.390 -3.361 5.540 1.00 0.00 N ATOM 78 CA ALA A 6 6.159 -4.272 4.645 1.00 0.00 C ATOM 79 C ALA A 6 6.396 -3.578 3.295 1.00 0.00 C ATOM 80 O ALA A 6 5.472 -3.186 2.609 1.00 0.00 O ATOM 81 CB ALA A 6 5.368 -5.564 4.422 1.00 0.00 C ATOM 0 H ALA A 6 5.150 -2.457 5.133 1.00 0.00 H new ATOM 0 HA ALA A 6 7.117 -4.511 5.107 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.933 -6.228 3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.198 -6.057 5.379 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.409 -5.328 3.960 1.00 0.00 H new ATOM 87 N TRP A 7 7.638 -3.405 2.930 1.00 0.00 N ATOM 88 CA TRP A 7 7.970 -2.715 1.647 1.00 0.00 C ATOM 89 C TRP A 7 7.160 -3.289 0.473 1.00 0.00 C ATOM 90 O TRP A 7 6.938 -4.478 0.373 1.00 0.00 O ATOM 91 CB TRP A 7 9.472 -2.869 1.359 1.00 0.00 C ATOM 92 CG TRP A 7 9.723 -2.631 -0.096 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.398 -1.500 -0.764 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.329 -3.524 -1.073 1.00 0.00 C ATOM 95 NE1 TRP A 7 9.766 -1.643 -2.089 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.345 -2.874 -2.329 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.862 -4.823 -0.992 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.870 -3.490 -3.466 1.00 0.00 C ATOM 99 CZ3 TRP A 7 11.391 -5.447 -2.131 1.00 0.00 C ATOM 100 CH2 TRP A 7 11.396 -4.782 -3.366 1.00 0.00 C ATOM 0 H TRP A 7 8.446 -3.715 3.471 1.00 0.00 H new ATOM 0 HA TRP A 7 7.713 -1.661 1.751 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.044 -2.161 1.959 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.807 -3.868 1.639 1.00 0.00 H new ATOM 0 HD1 TRP A 7 8.928 -0.628 -0.333 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.627 -0.927 -2.802 1.00 0.00 H new ATOM 0 HE3 TRP A 7 10.864 -5.344 -0.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.870 -2.974 -4.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 11.797 -6.445 -2.057 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.806 -5.267 -4.239 1.00 0.00 H new ATOM 111 N CYS A 8 6.743 -2.434 -0.435 1.00 0.00 N ATOM 112 CA CYS A 8 5.973 -2.903 -1.633 1.00 0.00 C ATOM 113 C CYS A 8 6.682 -2.395 -2.895 1.00 0.00 C ATOM 114 O CYS A 8 7.293 -1.344 -2.892 1.00 0.00 O ATOM 115 CB CYS A 8 4.538 -2.360 -1.606 1.00 0.00 C ATOM 116 SG CYS A 8 4.535 -0.613 -1.140 1.00 0.00 S ATOM 0 H CYS A 8 6.904 -1.428 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 8 5.929 -3.992 -1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.077 -2.482 -2.586 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.939 -2.933 -0.898 1.00 0.00 H new ATOM 121 N LYS A 9 6.607 -3.127 -3.971 1.00 0.00 N ATOM 122 CA LYS A 9 7.275 -2.685 -5.234 1.00 0.00 C ATOM 123 C LYS A 9 6.325 -1.756 -5.997 1.00 0.00 C ATOM 124 O LYS A 9 6.741 -0.903 -6.755 1.00 0.00 O ATOM 125 CB LYS A 9 7.572 -3.907 -6.108 1.00 0.00 C ATOM 126 CG LYS A 9 8.325 -3.489 -7.373 1.00 0.00 C ATOM 127 CD LYS A 9 8.411 -4.692 -8.314 1.00 0.00 C ATOM 128 CE LYS A 9 9.126 -4.288 -9.600 1.00 0.00 C ATOM 129 NZ LYS A 9 9.013 -5.398 -10.587 1.00 0.00 N ATOM 0 H LYS A 9 6.111 -4.016 -4.034 1.00 0.00 H new ATOM 0 HA LYS A 9 8.204 -2.167 -4.995 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.165 -4.628 -5.546 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.640 -4.403 -6.379 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.811 -2.662 -7.863 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.324 -3.136 -7.118 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.947 -5.508 -7.829 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.411 -5.060 -8.543 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.685 -3.377 -10.006 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.174 -4.071 -9.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.498 -5.131 -11.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.452 -6.256 -10.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.009 -5.583 -10.787 1.00 0.00 H new ATOM 143 N GLU A 10 5.046 -1.939 -5.814 1.00 0.00 N ATOM 144 CA GLU A 10 4.042 -1.105 -6.531 1.00 0.00 C ATOM 145 C GLU A 10 2.660 -1.379 -5.941 1.00 0.00 C ATOM 146 O GLU A 10 2.526 -1.836 -4.825 1.00 0.00 O ATOM 147 CB GLU A 10 4.023 -1.497 -8.013 1.00 0.00 C ATOM 148 CG GLU A 10 3.445 -0.355 -8.855 1.00 0.00 C ATOM 149 CD GLU A 10 4.509 0.728 -9.043 1.00 0.00 C ATOM 150 OE1 GLU A 10 5.650 0.474 -8.692 1.00 0.00 O ATOM 151 OE2 GLU A 10 4.159 1.798 -9.517 1.00 0.00 O ATOM 0 H GLU A 10 4.650 -2.641 -5.189 1.00 0.00 H new ATOM 0 HA GLU A 10 4.299 -0.051 -6.426 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.034 -1.730 -8.348 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.426 -2.398 -8.151 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.119 -0.732 -9.824 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.566 0.064 -8.365 1.00 0.00 H new ATOM 158 N LYS A 11 1.644 -1.112 -6.700 1.00 0.00 N ATOM 159 CA LYS A 11 0.247 -1.365 -6.224 1.00 0.00 C ATOM 160 C LYS A 11 0.000 -2.877 -6.128 1.00 0.00 C ATOM 161 O LYS A 11 -0.491 -3.375 -5.136 1.00 0.00 O ATOM 162 CB LYS A 11 -0.757 -0.740 -7.207 1.00 0.00 C ATOM 163 CG LYS A 11 -2.171 -1.298 -6.946 1.00 0.00 C ATOM 164 CD LYS A 11 -2.466 -2.442 -7.937 1.00 0.00 C ATOM 165 CE LYS A 11 -3.286 -3.537 -7.251 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.170 -4.799 -8.031 1.00 0.00 N ATOM 0 H LYS A 11 1.713 -0.725 -7.641 1.00 0.00 H new ATOM 0 HA LYS A 11 0.116 -0.915 -5.240 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.759 0.344 -7.096 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.456 -0.955 -8.232 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.246 -1.662 -5.921 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.912 -0.506 -7.058 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.011 -2.055 -8.798 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.531 -2.858 -8.312 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.929 -3.691 -6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.331 -3.235 -7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.984 -5.591 -7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.058 -4.973 -8.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.387 -4.716 -8.711 1.00 0.00 H new ATOM 180 N LYS A 12 0.332 -3.606 -7.160 1.00 0.00 N ATOM 181 CA LYS A 12 0.114 -5.083 -7.136 1.00 0.00 C ATOM 182 C LYS A 12 1.068 -5.747 -6.145 1.00 0.00 C ATOM 183 O LYS A 12 0.683 -6.610 -5.380 1.00 0.00 O ATOM 184 CB LYS A 12 0.361 -5.659 -8.528 1.00 0.00 C ATOM 185 CG LYS A 12 0.147 -7.177 -8.495 1.00 0.00 C ATOM 186 CD LYS A 12 0.387 -7.752 -9.897 1.00 0.00 C ATOM 187 CE LYS A 12 0.706 -9.254 -9.818 1.00 0.00 C ATOM 188 NZ LYS A 12 2.165 -9.439 -10.055 1.00 0.00 N ATOM 0 H LYS A 12 0.745 -3.243 -8.019 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.913 -5.278 -6.828 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.316 -5.201 -9.249 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.376 -5.430 -8.854 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.828 -7.637 -7.779 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.866 -7.406 -8.164 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.496 -7.594 -10.517 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.212 -7.224 -10.376 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.427 -9.650 -8.841 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.129 -9.804 -10.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.399 -10.451 -10.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.413 -9.072 -10.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.703 -8.923 -9.330 1.00 0.00 H new ATOM 202 N ASP A 13 2.313 -5.375 -6.177 1.00 0.00 N ATOM 203 CA ASP A 13 3.303 -6.008 -5.264 1.00 0.00 C ATOM 204 C ASP A 13 2.830 -5.917 -3.815 1.00 0.00 C ATOM 205 O ASP A 13 3.407 -6.523 -2.942 1.00 0.00 O ATOM 206 CB ASP A 13 4.640 -5.298 -5.401 1.00 0.00 C ATOM 207 CG ASP A 13 5.753 -6.172 -4.816 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.964 -6.102 -3.617 1.00 0.00 O ATOM 209 OD2 ASP A 13 6.382 -6.887 -5.579 1.00 0.00 O ATOM 0 H ASP A 13 2.690 -4.658 -6.797 1.00 0.00 H new ATOM 0 HA ASP A 13 3.408 -7.059 -5.535 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.844 -5.087 -6.451 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.608 -4.339 -4.884 1.00 0.00 H new ATOM 214 N CYS A 14 1.787 -5.183 -3.544 1.00 0.00 N ATOM 215 CA CYS A 14 1.295 -5.095 -2.140 1.00 0.00 C ATOM 216 C CYS A 14 0.199 -6.139 -1.949 1.00 0.00 C ATOM 217 O CYS A 14 -0.484 -6.511 -2.882 1.00 0.00 O ATOM 218 CB CYS A 14 0.734 -3.704 -1.859 1.00 0.00 C ATOM 219 SG CYS A 14 -0.154 -3.730 -0.296 1.00 0.00 S ATOM 0 H CYS A 14 1.257 -4.644 -4.228 1.00 0.00 H new ATOM 0 HA CYS A 14 2.119 -5.278 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.542 -2.974 -1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.067 -3.398 -2.665 1.00 0.00 H new ATOM 224 N CYS A 15 0.046 -6.640 -0.760 1.00 0.00 N ATOM 225 CA CYS A 15 -0.985 -7.690 -0.523 1.00 0.00 C ATOM 226 C CYS A 15 -2.385 -7.166 -0.850 1.00 0.00 C ATOM 227 O CYS A 15 -2.773 -6.088 -0.456 1.00 0.00 O ATOM 228 CB CYS A 15 -0.907 -8.151 0.933 1.00 0.00 C ATOM 229 SG CYS A 15 -0.409 -9.895 0.980 1.00 0.00 S ATOM 0 H CYS A 15 0.589 -6.370 0.060 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.789 -8.537 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.190 -7.541 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.874 -8.023 1.420 1.00 0.00 H new ATOM 234 N CYS A 16 -3.136 -7.956 -1.567 1.00 0.00 N ATOM 235 CA CYS A 16 -4.537 -7.585 -1.958 1.00 0.00 C ATOM 236 C CYS A 16 -5.335 -7.089 -0.740 1.00 0.00 C ATOM 237 O CYS A 16 -6.278 -7.713 -0.303 1.00 0.00 O ATOM 238 CB CYS A 16 -5.214 -8.840 -2.531 1.00 0.00 C ATOM 239 SG CYS A 16 -3.972 -10.137 -2.787 1.00 0.00 S ATOM 0 H CYS A 16 -2.834 -8.868 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.509 -6.782 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.987 -9.192 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.706 -8.602 -3.474 1.00 0.00 H new ATOM 244 N GLY A 17 -4.965 -5.977 -0.193 1.00 0.00 N ATOM 245 CA GLY A 17 -5.689 -5.447 0.992 1.00 0.00 C ATOM 246 C GLY A 17 -5.016 -4.152 1.420 1.00 0.00 C ATOM 247 O GLY A 17 -5.636 -3.268 1.974 1.00 0.00 O ATOM 0 H GLY A 17 -4.186 -5.403 -0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.737 -5.269 0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.669 -6.172 1.805 1.00 0.00 H new ATOM 251 N TYR A 18 -3.740 -4.041 1.168 1.00 0.00 N ATOM 252 CA TYR A 18 -3.003 -2.805 1.559 1.00 0.00 C ATOM 253 C TYR A 18 -2.649 -1.984 0.314 1.00 0.00 C ATOM 254 O TYR A 18 -2.512 -2.505 -0.775 1.00 0.00 O ATOM 255 CB TYR A 18 -1.726 -3.197 2.299 1.00 0.00 C ATOM 256 CG TYR A 18 -2.097 -3.829 3.603 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.357 -5.198 3.648 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.197 -3.051 4.755 1.00 0.00 C ATOM 259 CE1 TYR A 18 -2.718 -5.800 4.859 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.561 -3.647 5.967 1.00 0.00 C ATOM 261 CZ TYR A 18 -2.822 -5.024 6.018 1.00 0.00 C ATOM 262 OH TYR A 18 -3.179 -5.614 7.214 1.00 0.00 O ATOM 0 H TYR A 18 -3.175 -4.754 0.707 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.634 -2.199 2.209 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.139 -3.891 1.697 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.104 -2.318 2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.280 -5.793 2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.994 -1.991 4.712 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.916 -6.861 4.898 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.641 -3.048 6.862 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.870 -6.544 7.225 1.00 0.00 H new ATOM 272 N ASN A 19 -2.498 -0.696 0.480 1.00 0.00 N ATOM 273 CA ASN A 19 -2.151 0.189 -0.672 1.00 0.00 C ATOM 274 C ASN A 19 -0.659 0.528 -0.617 1.00 0.00 C ATOM 275 O ASN A 19 -0.135 0.864 0.421 1.00 0.00 O ATOM 276 CB ASN A 19 -2.994 1.467 -0.571 1.00 0.00 C ATOM 277 CG ASN A 19 -2.108 2.708 -0.661 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.683 3.231 0.348 1.00 0.00 O ATOM 279 ND2 ASN A 19 -1.811 3.199 -1.828 1.00 0.00 N ATOM 0 H ASN A 19 -2.601 -0.215 1.373 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.360 -0.311 -1.618 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.734 1.484 -1.371 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.542 1.473 0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.219 4.027 -1.897 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.170 2.756 -2.674 1.00 0.00 H new ATOM 286 N CYS A 20 0.033 0.439 -1.722 1.00 0.00 N ATOM 287 CA CYS A 20 1.495 0.741 -1.708 1.00 0.00 C ATOM 288 C CYS A 20 1.715 2.250 -1.755 1.00 0.00 C ATOM 289 O CYS A 20 1.279 2.932 -2.659 1.00 0.00 O ATOM 290 CB CYS A 20 2.165 0.087 -2.917 1.00 0.00 C ATOM 291 SG CYS A 20 3.961 0.335 -2.831 1.00 0.00 S ATOM 0 H CYS A 20 -0.348 0.172 -2.630 1.00 0.00 H new ATOM 0 HA CYS A 20 1.933 0.345 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.936 -0.978 -2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.773 0.517 -3.839 1.00 0.00 H new ATOM 296 N VAL A 21 2.388 2.766 -0.761 1.00 0.00 N ATOM 297 CA VAL A 21 2.657 4.229 -0.693 1.00 0.00 C ATOM 298 C VAL A 21 4.154 4.464 -0.519 1.00 0.00 C ATOM 299 O VAL A 21 4.790 3.858 0.322 1.00 0.00 O ATOM 300 CB VAL A 21 1.919 4.813 0.516 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.430 6.229 0.802 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.414 4.855 0.227 1.00 0.00 C ATOM 0 H VAL A 21 2.767 2.226 0.017 1.00 0.00 H new ATOM 0 HA VAL A 21 2.315 4.708 -1.611 1.00 0.00 H new ATOM 0 HB VAL A 21 2.102 4.185 1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.902 6.640 1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.498 6.194 1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.254 6.862 -0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.110 5.271 1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.229 5.479 -0.647 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.052 3.845 0.035 1.00 0.00 H new ATOM 312 N TYR A 22 4.725 5.348 -1.285 1.00 0.00 N ATOM 313 CA TYR A 22 6.175 5.615 -1.117 1.00 0.00 C ATOM 314 C TYR A 22 6.379 6.362 0.204 1.00 0.00 C ATOM 315 O TYR A 22 5.699 7.327 0.487 1.00 0.00 O ATOM 316 CB TYR A 22 6.700 6.471 -2.271 1.00 0.00 C ATOM 317 CG TYR A 22 8.205 6.536 -2.170 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.975 5.420 -2.516 1.00 0.00 C ATOM 319 CD2 TYR A 22 8.829 7.703 -1.711 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.369 5.471 -2.407 1.00 0.00 C ATOM 321 CE2 TYR A 22 10.224 7.753 -1.599 1.00 0.00 C ATOM 322 CZ TYR A 22 10.993 6.636 -1.948 1.00 0.00 C ATOM 323 OH TYR A 22 12.367 6.682 -1.837 1.00 0.00 O ATOM 0 H TYR A 22 4.257 5.890 -2.011 1.00 0.00 H new ATOM 0 HA TYR A 22 6.720 4.671 -1.112 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.402 6.042 -3.228 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.273 7.473 -2.225 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.493 4.519 -2.867 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.234 8.564 -1.444 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.963 4.611 -2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 22 10.706 8.652 -1.244 1.00 0.00 H new ATOM 0 HH TYR A 22 12.671 7.610 -1.921 1.00 0.00 H new ATOM 333 N ALA A 23 7.300 5.928 1.018 1.00 0.00 N ATOM 334 CA ALA A 23 7.526 6.623 2.316 1.00 0.00 C ATOM 335 C ALA A 23 8.501 7.787 2.095 1.00 0.00 C ATOM 336 O ALA A 23 9.684 7.682 2.327 1.00 0.00 O ATOM 337 CB ALA A 23 8.095 5.622 3.333 1.00 0.00 C ATOM 0 H ALA A 23 7.904 5.125 0.842 1.00 0.00 H new ATOM 0 HA ALA A 23 6.587 7.018 2.704 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.262 6.126 4.285 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.387 4.805 3.474 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.040 5.224 2.962 1.00 0.00 H new ATOM 343 N TRP A 24 8.000 8.893 1.623 1.00 0.00 N ATOM 344 CA TRP A 24 8.874 10.074 1.352 1.00 0.00 C ATOM 345 C TRP A 24 9.685 10.462 2.601 1.00 0.00 C ATOM 346 O TRP A 24 10.818 10.888 2.496 1.00 0.00 O ATOM 347 CB TRP A 24 8.002 11.262 0.911 1.00 0.00 C ATOM 348 CG TRP A 24 6.565 10.849 0.893 1.00 0.00 C ATOM 349 CD1 TRP A 24 5.844 10.522 1.988 1.00 0.00 C ATOM 350 CD2 TRP A 24 5.666 10.712 -0.246 1.00 0.00 C ATOM 351 NE1 TRP A 24 4.560 10.192 1.597 1.00 0.00 N ATOM 352 CE2 TRP A 24 4.400 10.293 0.230 1.00 0.00 C ATOM 353 CE3 TRP A 24 5.823 10.907 -1.629 1.00 0.00 C ATOM 354 CZ2 TRP A 24 3.329 10.078 -0.637 1.00 0.00 C ATOM 355 CZ3 TRP A 24 4.747 10.690 -2.505 1.00 0.00 C ATOM 356 CH2 TRP A 24 3.502 10.277 -2.009 1.00 0.00 C ATOM 0 H TRP A 24 7.012 9.033 1.410 1.00 0.00 H new ATOM 0 HA TRP A 24 9.575 9.812 0.560 1.00 0.00 H new ATOM 0 HB2 TRP A 24 8.141 12.101 1.592 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.306 11.602 -0.079 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.211 10.519 3.004 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.821 9.908 2.240 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.778 11.226 -2.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.372 9.760 -0.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.879 10.842 -3.566 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.678 10.113 -2.687 1.00 0.00 H new ATOM 367 N TYR A 25 9.120 10.352 3.776 1.00 0.00 N ATOM 368 CA TYR A 25 9.885 10.756 4.996 1.00 0.00 C ATOM 369 C TYR A 25 10.999 9.748 5.305 1.00 0.00 C ATOM 370 O TYR A 25 12.007 10.097 5.888 1.00 0.00 O ATOM 371 CB TYR A 25 8.934 10.890 6.198 1.00 0.00 C ATOM 372 CG TYR A 25 8.252 9.576 6.500 1.00 0.00 C ATOM 373 CD1 TYR A 25 7.074 9.234 5.827 1.00 0.00 C ATOM 374 CD2 TYR A 25 8.780 8.711 7.469 1.00 0.00 C ATOM 375 CE1 TYR A 25 6.426 8.029 6.115 1.00 0.00 C ATOM 376 CE2 TYR A 25 8.128 7.506 7.761 1.00 0.00 C ATOM 377 CZ TYR A 25 6.953 7.165 7.081 1.00 0.00 C ATOM 378 OH TYR A 25 6.313 5.977 7.366 1.00 0.00 O ATOM 0 H TYR A 25 8.176 10.005 3.944 1.00 0.00 H new ATOM 0 HA TYR A 25 10.349 11.723 4.804 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.493 11.223 7.073 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.184 11.653 5.989 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.664 9.902 5.084 1.00 0.00 H new ATOM 0 HD2 TYR A 25 9.689 8.974 7.990 1.00 0.00 H new ATOM 0 HE1 TYR A 25 5.519 7.765 5.592 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.532 6.841 8.510 1.00 0.00 H new ATOM 0 HH TYR A 25 6.811 5.495 8.059 1.00 0.00 H new ATOM 388 N ASN A 26 10.847 8.511 4.915 1.00 0.00 N ATOM 389 CA ASN A 26 11.919 7.503 5.189 1.00 0.00 C ATOM 390 C ASN A 26 12.185 6.697 3.918 1.00 0.00 C ATOM 391 O ASN A 26 12.850 5.678 3.944 1.00 0.00 O ATOM 392 CB ASN A 26 11.467 6.567 6.311 1.00 0.00 C ATOM 393 CG ASN A 26 10.079 6.015 5.986 1.00 0.00 C ATOM 394 OD1 ASN A 26 9.148 6.828 5.565 1.00 0.00 O flip ATOM 395 ND2 ASN A 26 9.839 4.831 6.112 1.00 0.00 N flip ATOM 0 H ASN A 26 10.030 8.153 4.420 1.00 0.00 H new ATOM 0 HA ASN A 26 12.833 8.011 5.496 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.178 5.749 6.425 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.444 7.104 7.260 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.566 4.195 6.441 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.911 4.472 5.889 1.00 0.00 H new ATOM 402 N GLN A 27 11.680 7.163 2.808 1.00 0.00 N ATOM 403 CA GLN A 27 11.898 6.462 1.510 1.00 0.00 C ATOM 404 C GLN A 27 11.247 5.068 1.528 1.00 0.00 C ATOM 405 O GLN A 27 10.400 4.777 2.343 1.00 0.00 O ATOM 406 CB GLN A 27 13.402 6.342 1.261 1.00 0.00 C ATOM 407 CG GLN A 27 14.018 7.744 1.257 1.00 0.00 C ATOM 408 CD GLN A 27 13.560 8.500 0.080 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.941 8.158 -1.095 1.00 0.00 O ATOM 410 NE2 GLN A 27 12.746 9.512 0.131 1.00 0.00 N ATOM 0 H GLN A 27 11.118 8.012 2.745 1.00 0.00 H new ATOM 0 HA GLN A 27 11.436 7.036 0.707 1.00 0.00 H new ATOM 0 HB2 GLN A 27 13.864 5.729 2.035 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.588 5.846 0.308 1.00 0.00 H new ATOM 0 HG2 GLN A 27 13.740 8.273 2.168 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.106 7.671 1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 27 12.399 9.843 1.031 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.454 9.975 -0.729 1.00 0.00 H new ATOM 419 N GLN A 28 11.629 4.216 0.609 1.00 0.00 N ATOM 420 CA GLN A 28 11.029 2.846 0.536 1.00 0.00 C ATOM 421 C GLN A 28 9.520 2.961 0.314 1.00 0.00 C ATOM 422 O GLN A 28 8.998 4.036 0.118 1.00 0.00 O ATOM 423 CB GLN A 28 11.303 2.062 1.828 1.00 0.00 C ATOM 424 CG GLN A 28 12.820 1.924 2.050 1.00 0.00 C ATOM 425 CD GLN A 28 13.208 0.442 2.087 1.00 0.00 C ATOM 426 OE1 GLN A 28 13.374 -0.180 1.057 1.00 0.00 O ATOM 427 NE2 GLN A 28 13.359 -0.153 3.239 1.00 0.00 N ATOM 0 H GLN A 28 12.336 4.412 -0.100 1.00 0.00 H new ATOM 0 HA GLN A 28 11.484 2.310 -0.297 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.848 2.573 2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.845 1.075 1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.361 2.431 1.251 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.105 2.407 2.984 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.220 0.369 4.104 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.616 -1.139 3.274 1.00 0.00 H new ATOM 436 N SER A 29 8.816 1.859 0.335 1.00 0.00 N ATOM 437 CA SER A 29 7.338 1.902 0.119 1.00 0.00 C ATOM 438 C SER A 29 6.657 1.058 1.195 1.00 0.00 C ATOM 439 O SER A 29 6.928 -0.112 1.328 1.00 0.00 O ATOM 440 CB SER A 29 7.006 1.330 -1.264 1.00 0.00 C ATOM 441 OG SER A 29 7.942 1.819 -2.217 1.00 0.00 O ATOM 0 H SER A 29 9.202 0.928 0.493 1.00 0.00 H new ATOM 0 HA SER A 29 6.985 2.932 0.176 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.035 0.241 -1.235 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.994 1.614 -1.553 1.00 0.00 H new ATOM 0 HG SER A 29 7.731 1.452 -3.101 1.00 0.00 H new ATOM 447 N SER A 30 5.781 1.641 1.966 1.00 0.00 N ATOM 448 CA SER A 30 5.095 0.880 3.035 1.00 0.00 C ATOM 449 C SER A 30 3.604 0.784 2.731 1.00 0.00 C ATOM 450 O SER A 30 2.897 1.772 2.739 1.00 0.00 O ATOM 451 CB SER A 30 5.295 1.593 4.370 1.00 0.00 C ATOM 452 OG SER A 30 5.144 2.992 4.176 1.00 0.00 O ATOM 0 H SER A 30 5.512 2.622 1.896 1.00 0.00 H new ATOM 0 HA SER A 30 5.515 -0.125 3.086 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.570 1.234 5.100 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.285 1.373 4.769 1.00 0.00 H new ATOM 0 HG SER A 30 4.369 3.161 3.601 1.00 0.00 H new ATOM 458 N CYS A 31 3.117 -0.393 2.460 1.00 0.00 N ATOM 459 CA CYS A 31 1.672 -0.531 2.155 1.00 0.00 C ATOM 460 C CYS A 31 0.832 -0.218 3.402 1.00 0.00 C ATOM 461 O CYS A 31 1.231 -0.486 4.519 1.00 0.00 O ATOM 462 CB CYS A 31 1.374 -1.946 1.652 1.00 0.00 C ATOM 463 SG CYS A 31 0.076 -1.853 0.398 1.00 0.00 S ATOM 0 H CYS A 31 3.655 -1.259 2.437 1.00 0.00 H new ATOM 0 HA CYS A 31 1.408 0.181 1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.274 -2.395 1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.056 -2.582 2.478 1.00 0.00 H new ATOM 468 N GLU A 32 -0.332 0.354 3.214 1.00 0.00 N ATOM 469 CA GLU A 32 -1.204 0.694 4.378 1.00 0.00 C ATOM 470 C GLU A 32 -2.671 0.435 4.010 1.00 0.00 C ATOM 471 O GLU A 32 -3.053 0.507 2.862 1.00 0.00 O ATOM 472 CB GLU A 32 -0.993 2.166 4.753 1.00 0.00 C ATOM 473 CG GLU A 32 -1.937 3.053 3.951 1.00 0.00 C ATOM 474 CD GLU A 32 -1.911 4.469 4.526 1.00 0.00 C ATOM 475 OE1 GLU A 32 -1.310 4.645 5.573 1.00 0.00 O ATOM 476 OE2 GLU A 32 -2.501 5.347 3.920 1.00 0.00 O ATOM 0 H GLU A 32 -0.716 0.600 2.302 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.945 0.071 5.234 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.169 2.306 5.820 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.040 2.454 4.560 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.638 3.068 2.903 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.950 2.652 3.987 1.00 0.00 H new ATOM 483 N ARG A 33 -3.499 0.136 4.976 1.00 0.00 N ATOM 484 CA ARG A 33 -4.938 -0.128 4.670 1.00 0.00 C ATOM 485 C ARG A 33 -5.507 1.013 3.812 1.00 0.00 C ATOM 486 O ARG A 33 -5.042 2.132 3.861 1.00 0.00 O ATOM 487 CB ARG A 33 -5.727 -0.262 5.988 1.00 0.00 C ATOM 488 CG ARG A 33 -6.260 1.108 6.451 1.00 0.00 C ATOM 489 CD ARG A 33 -7.713 1.277 5.994 1.00 0.00 C ATOM 490 NE ARG A 33 -8.591 0.367 6.784 1.00 0.00 N ATOM 491 CZ ARG A 33 -9.790 0.072 6.352 1.00 0.00 C ATOM 492 NH1 ARG A 33 -10.204 0.527 5.199 1.00 0.00 N ATOM 493 NH2 ARG A 33 -10.573 -0.684 7.069 1.00 0.00 N ATOM 0 H ARG A 33 -3.243 0.063 5.961 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.028 -1.059 4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.559 -0.953 5.850 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.085 -0.687 6.760 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.199 1.185 7.537 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.644 1.907 6.039 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.029 2.311 6.127 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.800 1.052 4.931 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.256 -0.026 7.663 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.592 1.114 4.633 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.140 0.295 4.865 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.251 -1.045 7.967 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.508 -0.914 6.732 1.00 0.00 H new ATOM 507 N LYS A 34 -6.510 0.740 3.021 1.00 0.00 N ATOM 508 CA LYS A 34 -7.088 1.809 2.174 1.00 0.00 C ATOM 509 C LYS A 34 -8.353 1.286 1.475 1.00 0.00 C ATOM 510 O LYS A 34 -8.396 1.155 0.268 1.00 0.00 O ATOM 511 CB LYS A 34 -6.036 2.221 1.130 1.00 0.00 C ATOM 512 CG LYS A 34 -5.966 3.757 0.966 1.00 0.00 C ATOM 513 CD LYS A 34 -6.375 4.165 -0.466 1.00 0.00 C ATOM 514 CE LYS A 34 -5.428 5.246 -0.997 1.00 0.00 C ATOM 515 NZ LYS A 34 -5.753 5.527 -2.425 1.00 0.00 N ATOM 0 H LYS A 34 -6.949 -0.176 2.929 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.360 2.671 2.783 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.059 1.842 1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.276 1.763 0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.625 4.237 1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.955 4.106 1.175 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.350 3.295 -1.122 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.400 4.536 -0.468 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.526 6.155 -0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.393 4.916 -0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.112 6.261 -2.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.638 4.658 -2.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.736 5.859 -2.499 1.00 0.00 H new ATOM 529 N TRP A 35 -9.379 0.979 2.226 1.00 0.00 N ATOM 530 CA TRP A 35 -10.636 0.459 1.606 1.00 0.00 C ATOM 531 C TRP A 35 -11.817 1.354 1.978 1.00 0.00 C ATOM 532 O TRP A 35 -12.753 1.516 1.223 1.00 0.00 O ATOM 533 CB TRP A 35 -10.880 -0.971 2.092 1.00 0.00 C ATOM 534 CG TRP A 35 -9.823 -1.867 1.515 1.00 0.00 C ATOM 535 CD1 TRP A 35 -8.633 -2.143 2.099 1.00 0.00 C ATOM 536 CD2 TRP A 35 -9.841 -2.603 0.256 1.00 0.00 C ATOM 537 NE1 TRP A 35 -7.914 -2.988 1.270 1.00 0.00 N ATOM 538 CE2 TRP A 35 -8.618 -3.302 0.124 1.00 0.00 C ATOM 539 CE3 TRP A 35 -10.790 -2.727 -0.776 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -8.346 -4.094 -0.997 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -10.521 -3.525 -1.898 1.00 0.00 C ATOM 542 CH2 TRP A 35 -9.302 -4.204 -2.009 1.00 0.00 C ATOM 0 H TRP A 35 -9.401 1.066 3.242 1.00 0.00 H new ATOM 0 HA TRP A 35 -10.534 0.460 0.521 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -10.853 -1.009 3.181 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -11.870 -1.310 1.786 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.299 -1.766 3.054 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -6.979 -3.336 1.480 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -11.732 -2.204 -0.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -7.404 -4.616 -1.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -11.259 -3.616 -2.681 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.101 -4.813 -2.878 1.00 0.00 H new ATOM 553 N LYS A 36 -11.766 1.940 3.131 1.00 0.00 N ATOM 554 CA LYS A 36 -12.873 2.839 3.585 1.00 0.00 C ATOM 555 C LYS A 36 -14.231 2.130 3.502 1.00 0.00 C ATOM 556 O LYS A 36 -15.224 2.626 4.000 1.00 0.00 O ATOM 557 CB LYS A 36 -12.910 4.087 2.702 1.00 0.00 C ATOM 558 CG LYS A 36 -11.688 4.956 2.991 1.00 0.00 C ATOM 559 CD LYS A 36 -11.719 6.189 2.085 1.00 0.00 C ATOM 560 CE LYS A 36 -10.476 7.042 2.339 1.00 0.00 C ATOM 561 NZ LYS A 36 -10.460 7.484 3.763 1.00 0.00 N ATOM 0 H LYS A 36 -10.998 1.839 3.794 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.685 3.113 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -12.924 3.800 1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -13.823 4.652 2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -11.683 5.260 4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.774 4.387 2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.756 5.884 1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.619 6.773 2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.576 6.469 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.475 7.909 1.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.824 8.301 3.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.421 7.755 4.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.123 6.705 4.364 1.00 0.00 H new ATOM 575 N TYR A 37 -14.285 0.980 2.894 1.00 0.00 N ATOM 576 CA TYR A 37 -15.581 0.241 2.788 1.00 0.00 C ATOM 577 C TYR A 37 -15.552 -0.963 3.726 1.00 0.00 C ATOM 578 O TYR A 37 -16.361 -1.864 3.620 1.00 0.00 O ATOM 579 CB TYR A 37 -15.809 -0.223 1.347 1.00 0.00 C ATOM 580 CG TYR A 37 -16.139 0.973 0.481 1.00 0.00 C ATOM 581 CD1 TYR A 37 -17.402 1.571 0.574 1.00 0.00 C ATOM 582 CD2 TYR A 37 -15.187 1.487 -0.408 1.00 0.00 C ATOM 583 CE1 TYR A 37 -17.715 2.679 -0.222 1.00 0.00 C ATOM 584 CE2 TYR A 37 -15.501 2.597 -1.205 1.00 0.00 C ATOM 585 CZ TYR A 37 -16.764 3.193 -1.111 1.00 0.00 C ATOM 586 OH TYR A 37 -17.072 4.287 -1.895 1.00 0.00 O ATOM 0 H TYR A 37 -13.486 0.515 2.463 1.00 0.00 H new ATOM 0 HA TYR A 37 -16.398 0.904 3.072 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -14.918 -0.725 0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -16.622 -0.948 1.311 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -18.136 1.176 1.261 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -14.212 1.029 -0.480 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -18.690 3.137 -0.150 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -14.768 2.993 -1.892 1.00 0.00 H new ATOM 0 HH TYR A 37 -16.301 4.516 -2.455 1.00 0.00 H new ATOM 596 N LEU A 38 -14.626 -0.980 4.645 1.00 0.00 N ATOM 597 CA LEU A 38 -14.529 -2.114 5.609 1.00 0.00 C ATOM 598 C LEU A 38 -13.911 -3.328 4.908 1.00 0.00 C ATOM 599 O LEU A 38 -13.004 -3.946 5.423 1.00 0.00 O ATOM 600 CB LEU A 38 -15.933 -2.468 6.131 1.00 0.00 C ATOM 601 CG LEU A 38 -15.838 -3.164 7.507 1.00 0.00 C ATOM 602 CD1 LEU A 38 -16.770 -2.473 8.508 1.00 0.00 C ATOM 603 CD2 LEU A 38 -16.249 -4.635 7.373 1.00 0.00 C ATOM 0 H LEU A 38 -13.925 -0.250 4.771 1.00 0.00 H new ATOM 0 HA LEU A 38 -13.898 -1.826 6.450 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -16.535 -1.563 6.215 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -16.438 -3.122 5.420 1.00 0.00 H new ATOM 0 HG LEU A 38 -14.810 -3.100 7.863 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -16.697 -2.970 9.476 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -16.480 -1.428 8.614 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.797 -2.529 8.148 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -16.180 -5.122 8.346 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.275 -4.694 7.009 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -15.584 -5.136 6.669 1.00 0.00 H new ATOM 615 N PHE A 39 -14.395 -3.662 3.736 1.00 0.00 N ATOM 616 CA PHE A 39 -13.851 -4.833 2.970 1.00 0.00 C ATOM 617 C PHE A 39 -12.637 -5.445 3.685 1.00 0.00 C ATOM 618 O PHE A 39 -12.774 -6.277 4.562 1.00 0.00 O ATOM 619 CB PHE A 39 -13.460 -4.361 1.560 1.00 0.00 C ATOM 620 CG PHE A 39 -13.568 -5.514 0.587 1.00 0.00 C ATOM 621 CD1 PHE A 39 -14.812 -6.117 0.349 1.00 0.00 C ATOM 622 CD2 PHE A 39 -12.428 -5.979 -0.076 1.00 0.00 C ATOM 623 CE1 PHE A 39 -14.911 -7.181 -0.554 1.00 0.00 C ATOM 624 CE2 PHE A 39 -12.529 -7.041 -0.980 1.00 0.00 C ATOM 625 CZ PHE A 39 -13.769 -7.644 -1.219 1.00 0.00 C ATOM 0 H PHE A 39 -15.155 -3.167 3.269 1.00 0.00 H new ATOM 0 HA PHE A 39 -14.617 -5.606 2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -14.111 -3.545 1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.442 -3.972 1.566 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -15.693 -5.760 0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.469 -5.518 0.110 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.868 -7.645 -0.738 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.649 -7.396 -1.495 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.845 -8.466 -1.916 1.00 0.00 H new ATOM 635 N THR A 40 -11.461 -5.031 3.321 1.00 0.00 N ATOM 636 CA THR A 40 -10.217 -5.560 3.965 1.00 0.00 C ATOM 637 C THR A 40 -10.351 -7.065 4.252 1.00 0.00 C ATOM 638 O THR A 40 -11.057 -7.777 3.565 1.00 0.00 O ATOM 639 CB THR A 40 -9.990 -4.810 5.284 1.00 0.00 C ATOM 640 OG1 THR A 40 -11.023 -5.152 6.198 1.00 0.00 O ATOM 641 CG2 THR A 40 -10.024 -3.298 5.031 1.00 0.00 C ATOM 0 H THR A 40 -11.299 -4.336 2.592 1.00 0.00 H new ATOM 0 HA THR A 40 -9.374 -5.411 3.290 1.00 0.00 H new ATOM 0 HB THR A 40 -9.020 -5.087 5.697 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.758 -4.509 6.116 1.00 0.00 H new ATOM 0 HG21 THR A 40 -9.862 -2.768 5.970 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.240 -3.030 4.323 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.994 -3.020 4.620 1.00 0.00 H new ATOM 649 N GLY A 41 -9.676 -7.551 5.269 1.00 0.00 N ATOM 650 CA GLY A 41 -9.763 -9.004 5.612 1.00 0.00 C ATOM 651 C GLY A 41 -8.650 -9.781 4.905 1.00 0.00 C ATOM 652 O GLY A 41 -8.909 -10.537 3.993 1.00 0.00 O ATOM 0 H GLY A 41 -9.068 -7.001 5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.680 -9.136 6.691 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.736 -9.397 5.316 1.00 0.00 H new ATOM 656 N GLU A 42 -7.417 -9.591 5.325 1.00 0.00 N ATOM 657 CA GLU A 42 -6.256 -10.304 4.696 1.00 0.00 C ATOM 658 C GLU A 42 -6.436 -10.357 3.177 1.00 0.00 C ATOM 659 O GLU A 42 -7.516 -10.586 2.676 1.00 0.00 O ATOM 660 CB GLU A 42 -6.090 -11.738 5.255 1.00 0.00 C ATOM 661 CG GLU A 42 -7.431 -12.312 5.718 1.00 0.00 C ATOM 662 CD GLU A 42 -7.846 -11.634 7.023 1.00 0.00 C ATOM 663 OE1 GLU A 42 -6.987 -11.465 7.875 1.00 0.00 O ATOM 664 OE2 GLU A 42 -9.010 -11.296 7.152 1.00 0.00 O ATOM 0 H GLU A 42 -7.164 -8.963 6.088 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.353 -9.744 4.940 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.661 -12.383 4.488 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.389 -11.727 6.090 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.192 -12.152 4.954 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.348 -13.389 5.865 1.00 0.00 H new ATOM 671 N CYS A 43 -5.390 -10.157 2.430 1.00 0.00 N ATOM 672 CA CYS A 43 -5.543 -10.217 0.954 1.00 0.00 C ATOM 673 C CYS A 43 -6.002 -11.619 0.564 1.00 0.00 C ATOM 674 O CYS A 43 -5.285 -12.557 0.867 1.00 0.00 O ATOM 675 CB CYS A 43 -4.207 -9.900 0.270 1.00 0.00 C ATOM 676 SG CYS A 43 -3.864 -11.134 -1.023 1.00 0.00 S ATOM 677 OXT CYS A 43 -7.058 -11.731 -0.035 1.00 0.00 O ATOM 0 H CYS A 43 -4.450 -9.958 2.771 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.280 -9.481 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.240 -8.902 -0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.403 -9.899 1.006 1.00 0.00 H new TER 683 CYS A 43