USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 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 44 ASN : amide:sc= 0.62 K(o=1.3,f=-2.5) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -170:sc= 0.694 (180deg=0) USER MOD Set 2.1: A 43 SER OG : rot 180:sc= 0.2 USER MOD Set 2.2: A 45 SER OG : rot 68:sc= 0.385 USER MOD Single : A 4 THR OG1 : rot -30:sc= 0.245 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot -7:sc= 1.26 USER MOD Single : A 16 ASN : amide:sc= 0.624 K(o=0.62,f=-4.7!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.815 USER MOD Single : A 24 TYR OH : rot 30:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.00072) USER MOD Single : A 34 GLN : amide:sc=-0.00275 X(o=-0.0027,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.155 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -1.995 1.242 -8.722 1.00 25.00 N ATOM 36 CA THR A 4 -2.792 1.642 -9.886 1.00 25.00 C ATOM 37 C THR A 4 -2.852 3.162 -10.005 1.00 25.00 C ATOM 38 O THR A 4 -3.219 3.703 -11.032 1.00 25.00 O ATOM 39 CB THR A 4 -4.221 1.102 -9.767 1.00 25.00 C ATOM 40 OG1 THR A 4 -4.728 1.424 -8.469 1.00 25.00 O ATOM 41 CG2 THR A 4 -4.241 -0.414 -9.915 1.00 25.00 C ATOM 0 HA THR A 4 -2.313 1.227 -10.773 1.00 25.00 H new ATOM 0 HB THR A 4 -4.828 1.550 -10.554 1.00 25.00 H new ATOM 0 HG1 THR A 4 -3.988 1.454 -7.827 1.00 25.00 H new ATOM 0 HG21 THR A 4 -5.266 -0.775 -9.827 1.00 25.00 H new ATOM 0 HG22 THR A 4 -3.842 -0.690 -10.891 1.00 25.00 H new ATOM 0 HG23 THR A 4 -3.630 -0.864 -9.133 1.00 25.00 H new ATOM 49 N PHE A 5 -2.420 3.834 -8.949 1.00 25.00 N ATOM 50 CA PHE A 5 -2.347 5.291 -8.889 1.00 25.00 C ATOM 51 C PHE A 5 -1.514 5.891 -10.030 1.00 25.00 C ATOM 52 O PHE A 5 -1.849 6.951 -10.548 1.00 25.00 O ATOM 53 CB PHE A 5 -1.724 5.657 -7.539 1.00 25.00 C ATOM 54 CG PHE A 5 -1.620 7.134 -7.281 1.00 25.00 C ATOM 55 CD1 PHE A 5 -0.438 7.828 -7.599 1.00 25.00 C ATOM 56 CD2 PHE A 5 -2.679 7.835 -6.678 1.00 25.00 C ATOM 57 CE1 PHE A 5 -0.297 9.202 -7.298 1.00 25.00 C ATOM 58 CE2 PHE A 5 -2.554 9.215 -6.382 1.00 25.00 C ATOM 59 CZ PHE A 5 -1.355 9.892 -6.690 1.00 25.00 C ATOM 0 H PHE A 5 -2.104 3.377 -8.094 1.00 25.00 H new ATOM 0 HA PHE A 5 -3.351 5.702 -8.997 1.00 25.00 H new ATOM 0 HB2 PHE A 5 -2.316 5.203 -6.745 1.00 25.00 H new ATOM 0 HB3 PHE A 5 -0.727 5.220 -7.483 1.00 25.00 H new ATOM 0 HD1 PHE A 5 0.374 7.303 -8.080 1.00 25.00 H new ATOM 0 HD2 PHE A 5 -3.596 7.317 -6.438 1.00 25.00 H new ATOM 0 HE1 PHE A 5 0.622 9.718 -7.535 1.00 25.00 H new ATOM 0 HE2 PHE A 5 -3.374 9.747 -5.922 1.00 25.00 H new ATOM 0 HZ PHE A 5 -1.252 10.942 -6.457 1.00 25.00 H new ATOM 69 N CYS A 6 -0.435 5.212 -10.411 1.00 25.00 N ATOM 70 CA CYS A 6 0.466 5.710 -11.460 1.00 25.00 C ATOM 71 C CYS A 6 0.322 4.918 -12.768 1.00 25.00 C ATOM 72 O CYS A 6 0.849 5.299 -13.809 1.00 25.00 O ATOM 73 CB CYS A 6 1.914 5.645 -10.957 1.00 25.00 C ATOM 74 SG CYS A 6 3.141 6.476 -12.022 1.00 25.00 S ATOM 0 H CYS A 6 -0.159 4.315 -10.012 1.00 25.00 H new ATOM 0 HA CYS A 6 0.193 6.742 -11.679 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.957 6.091 -9.963 1.00 25.00 H new ATOM 0 HB3 CYS A 6 2.198 4.598 -10.850 1.00 25.00 H new ATOM 79 N GLN A 7 -0.403 3.814 -12.732 1.00 25.00 N ATOM 80 CA GLN A 7 -0.606 3.017 -13.910 1.00 25.00 C ATOM 81 C GLN A 7 -1.578 3.739 -14.839 1.00 25.00 C ATOM 82 O GLN A 7 -2.639 4.179 -14.415 1.00 25.00 O ATOM 83 CB GLN A 7 -1.152 1.688 -13.482 1.00 25.00 C ATOM 84 CG GLN A 7 -0.085 0.734 -12.955 1.00 25.00 C ATOM 85 CD GLN A 7 -0.662 -0.594 -12.529 1.00 25.00 C ATOM 86 OE1 GLN A 7 -1.251 -1.304 -13.317 1.00 25.00 O ATOM 87 NE2 GLN A 7 -0.498 -0.930 -11.281 1.00 25.00 N ATOM 0 H GLN A 7 -0.859 3.455 -11.893 1.00 25.00 H new ATOM 0 HA GLN A 7 0.328 2.863 -14.450 1.00 25.00 H new ATOM 0 HB2 GLN A 7 -1.903 1.845 -12.707 1.00 25.00 H new ATOM 0 HB3 GLN A 7 -1.659 1.223 -14.328 1.00 25.00 H new ATOM 0 HG2 GLN A 7 0.666 0.570 -13.728 1.00 25.00 H new ATOM 0 HG3 GLN A 7 0.424 1.194 -12.108 1.00 25.00 H new ATOM 0 HE21 GLN A 7 0.003 -0.308 -10.647 1.00 25.00 H new ATOM 0 HE22 GLN A 7 -0.870 -1.815 -10.938 1.00 25.00 H new ATOM 96 N GLY A 8 -1.187 3.899 -16.094 1.00 25.00 N ATOM 97 CA GLY A 8 -2.023 4.609 -17.051 1.00 25.00 C ATOM 98 C GLY A 8 -1.882 6.117 -16.943 1.00 25.00 C ATOM 99 O GLY A 8 -2.605 6.864 -17.598 1.00 25.00 O ATOM 0 H GLY A 8 -0.306 3.551 -16.471 1.00 25.00 H new ATOM 0 HA2 GLY A 8 -1.760 4.295 -18.061 1.00 25.00 H new ATOM 0 HA3 GLY A 8 -3.065 4.333 -16.892 1.00 25.00 H new ATOM 103 N LYS A 9 -0.955 6.579 -16.114 1.00 25.00 N ATOM 104 CA LYS A 9 -0.704 8.010 -15.977 1.00 25.00 C ATOM 105 C LYS A 9 0.434 8.402 -16.889 1.00 25.00 C ATOM 106 O LYS A 9 1.372 7.637 -17.067 1.00 25.00 O ATOM 107 CB LYS A 9 -0.365 8.376 -14.564 1.00 25.00 C ATOM 108 CG LYS A 9 -1.499 8.112 -13.631 1.00 25.00 C ATOM 109 CD LYS A 9 -2.821 8.782 -14.000 1.00 25.00 C ATOM 110 CE LYS A 9 -3.831 8.561 -12.887 1.00 25.00 C ATOM 111 NZ LYS A 9 -5.168 9.133 -13.251 1.00 25.00 N ATOM 0 H LYS A 9 -0.366 5.987 -15.528 1.00 25.00 H new ATOM 0 HA LYS A 9 -1.612 8.546 -16.253 1.00 25.00 H new ATOM 0 HB2 LYS A 9 0.509 7.809 -14.242 1.00 25.00 H new ATOM 0 HB3 LYS A 9 -0.095 9.431 -14.517 1.00 25.00 H new ATOM 0 HG2 LYS A 9 -1.660 7.035 -13.577 1.00 25.00 H new ATOM 0 HG3 LYS A 9 -1.210 8.442 -12.633 1.00 25.00 H new ATOM 0 HD2 LYS A 9 -2.668 9.849 -14.159 1.00 25.00 H new ATOM 0 HD3 LYS A 9 -3.200 8.371 -14.936 1.00 25.00 H new ATOM 0 HE2 LYS A 9 -3.930 7.494 -12.688 1.00 25.00 H new ATOM 0 HE3 LYS A 9 -3.472 9.024 -11.968 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 -5.839 8.968 -12.474 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 -5.075 10.155 -13.417 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 -5.519 8.673 -14.115 1.00 25.00 H new ATOM 125 N ALA A 10 0.368 9.604 -17.434 1.00 25.00 N ATOM 126 CA ALA A 10 1.488 10.136 -18.183 1.00 25.00 C ATOM 127 C ALA A 10 2.537 10.481 -17.130 1.00 25.00 C ATOM 128 O ALA A 10 2.183 10.861 -16.006 1.00 25.00 O ATOM 129 CB ALA A 10 1.068 11.387 -18.968 1.00 25.00 C ATOM 0 H ALA A 10 -0.441 10.223 -17.372 1.00 25.00 H new ATOM 0 HA ALA A 10 1.867 9.425 -18.917 1.00 25.00 H new ATOM 0 HB1 ALA A 10 1.923 11.772 -19.524 1.00 25.00 H new ATOM 0 HB2 ALA A 10 0.269 11.129 -19.663 1.00 25.00 H new ATOM 0 HB3 ALA A 10 0.713 12.150 -18.275 1.00 25.00 H new ATOM 135 N ASP A 11 3.805 10.366 -17.484 1.00 25.00 N ATOM 136 CA ASP A 11 4.874 10.742 -16.569 1.00 25.00 C ATOM 137 C ASP A 11 4.796 12.256 -16.367 1.00 25.00 C ATOM 138 O ASP A 11 4.391 12.993 -17.270 1.00 25.00 O ATOM 139 CB ASP A 11 6.244 10.340 -17.127 1.00 25.00 C ATOM 140 CG ASP A 11 6.555 8.854 -16.922 1.00 25.00 C ATOM 141 OD1 ASP A 11 7.574 8.394 -17.481 1.00 25.00 O ATOM 142 OD2 ASP A 11 5.838 8.153 -16.165 1.00 25.00 O ATOM 0 H ASP A 11 4.120 10.019 -18.390 1.00 25.00 H new ATOM 0 HA ASP A 11 4.754 10.223 -15.618 1.00 25.00 H new ATOM 0 HB2 ASP A 11 6.280 10.571 -18.192 1.00 25.00 H new ATOM 0 HB3 ASP A 11 7.017 10.938 -16.645 1.00 25.00 H new ATOM 147 N GLY A 12 5.133 12.711 -15.170 1.00 25.00 N ATOM 148 CA GLY A 12 5.001 14.120 -14.827 1.00 25.00 C ATOM 149 C GLY A 12 4.597 14.274 -13.375 1.00 25.00 C ATOM 150 O GLY A 12 4.487 13.272 -12.657 1.00 25.00 O ATOM 0 H GLY A 12 5.500 12.126 -14.419 1.00 25.00 H new ATOM 0 HA2 GLY A 12 5.945 14.634 -15.005 1.00 25.00 H new ATOM 0 HA3 GLY A 12 4.256 14.589 -15.470 1.00 25.00 H new ATOM 154 N LEU A 13 4.397 15.509 -12.927 1.00 25.00 N ATOM 155 CA LEU A 13 4.065 15.768 -11.524 1.00 25.00 C ATOM 156 C LEU A 13 2.575 16.021 -11.295 1.00 25.00 C ATOM 157 O LEU A 13 1.919 16.721 -12.061 1.00 25.00 O ATOM 158 CB LEU A 13 4.844 16.976 -11.008 1.00 25.00 C ATOM 159 CG LEU A 13 6.375 16.955 -11.090 1.00 25.00 C ATOM 160 CD1 LEU A 13 6.910 18.162 -10.333 1.00 25.00 C ATOM 161 CD2 LEU A 13 6.972 15.696 -10.510 1.00 25.00 C ATOM 0 H LEU A 13 4.458 16.345 -13.509 1.00 25.00 H new ATOM 0 HA LEU A 13 4.341 14.865 -10.979 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.496 17.852 -11.555 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.571 17.123 -9.963 1.00 25.00 H new ATOM 0 HG LEU A 13 6.658 16.986 -12.142 1.00 25.00 H new ATOM 0 HD11 LEU A 13 7.999 18.167 -10.379 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.524 19.076 -10.785 1.00 25.00 H new ATOM 0 HD13 LEU A 13 6.591 18.109 -9.292 1.00 25.00 H new ATOM 0 HD21 LEU A 13 8.058 15.736 -10.595 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.693 15.611 -9.460 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.597 14.830 -11.056 1.00 25.00 H new ATOM 173 N TYR A 14 2.061 15.476 -10.205 1.00 25.00 N ATOM 174 CA TYR A 14 0.652 15.614 -9.831 1.00 25.00 C ATOM 175 C TYR A 14 0.590 16.187 -8.406 1.00 25.00 C ATOM 176 O TYR A 14 1.476 15.912 -7.598 1.00 25.00 O ATOM 177 CB TYR A 14 -0.037 14.241 -9.907 1.00 25.00 C ATOM 178 CG TYR A 14 -0.080 13.669 -11.302 1.00 25.00 C ATOM 179 CD1 TYR A 14 1.010 12.952 -11.793 1.00 25.00 C ATOM 180 CD2 TYR A 14 -1.206 13.841 -12.135 1.00 25.00 C ATOM 181 CE1 TYR A 14 1.009 12.410 -13.107 1.00 25.00 C ATOM 182 CE2 TYR A 14 -1.223 13.291 -13.454 1.00 25.00 C ATOM 183 CZ TYR A 14 -0.108 12.585 -13.926 1.00 25.00 C ATOM 184 OH TYR A 14 -0.120 12.068 -15.196 1.00 25.00 O ATOM 0 H TYR A 14 2.608 14.921 -9.547 1.00 25.00 H new ATOM 0 HA TYR A 14 0.133 16.287 -10.513 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.486 13.544 -9.252 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -1.055 14.332 -9.528 1.00 25.00 H new ATOM 0 HD1 TYR A 14 1.874 12.805 -11.161 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.061 14.392 -11.773 1.00 25.00 H new ATOM 0 HE1 TYR A 14 1.868 11.865 -13.470 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -2.091 13.419 -14.084 1.00 25.00 H new ATOM 0 HH TYR A 14 0.766 11.707 -15.411 1.00 25.00 H new ATOM 194 N PRO A 15 -0.427 17.014 -8.090 1.00 25.00 N ATOM 195 CA PRO A 15 -0.430 17.634 -6.753 1.00 25.00 C ATOM 196 C PRO A 15 -0.723 16.664 -5.610 1.00 25.00 C ATOM 197 O PRO A 15 -1.442 15.681 -5.784 1.00 25.00 O ATOM 198 CB PRO A 15 -1.548 18.675 -6.863 1.00 25.00 C ATOM 199 CG PRO A 15 -2.479 18.104 -7.868 1.00 25.00 C ATOM 200 CD PRO A 15 -1.581 17.464 -8.894 1.00 25.00 C ATOM 0 HA PRO A 15 0.553 18.036 -6.506 1.00 25.00 H new ATOM 0 HB2 PRO A 15 -2.043 18.831 -5.904 1.00 25.00 H new ATOM 0 HB3 PRO A 15 -1.161 19.643 -7.183 1.00 25.00 H new ATOM 0 HG2 PRO A 15 -3.150 17.373 -7.417 1.00 25.00 H new ATOM 0 HG3 PRO A 15 -3.104 18.877 -8.315 1.00 25.00 H new ATOM 0 HD2 PRO A 15 -2.072 16.631 -9.397 1.00 25.00 H new ATOM 0 HD3 PRO A 15 -1.283 18.172 -9.667 1.00 25.00 H new ATOM 208 N ASN A 16 -0.176 16.957 -4.437 1.00 25.00 N ATOM 209 CA ASN A 16 -0.392 16.133 -3.254 1.00 25.00 C ATOM 210 C ASN A 16 -1.483 16.755 -2.365 1.00 25.00 C ATOM 211 O ASN A 16 -1.463 17.954 -2.121 1.00 25.00 O ATOM 212 CB ASN A 16 0.918 16.018 -2.476 1.00 25.00 C ATOM 213 CG ASN A 16 0.874 14.942 -1.431 1.00 25.00 C ATOM 214 OD1 ASN A 16 0.196 15.066 -0.425 1.00 25.00 O ATOM 215 ND2 ASN A 16 1.573 13.868 -1.671 1.00 25.00 N ATOM 0 H ASN A 16 0.425 17.766 -4.279 1.00 25.00 H new ATOM 0 HA ASN A 16 -0.721 15.140 -3.560 1.00 25.00 H new ATOM 0 HB2 ASN A 16 1.732 15.812 -3.171 1.00 25.00 H new ATOM 0 HB3 ASN A 16 1.139 16.973 -2.000 1.00 25.00 H new ATOM 0 HD21 ASN A 16 1.565 13.095 -1.006 1.00 25.00 H new ATOM 0 HD22 ASN A 16 2.128 13.801 -2.524 1.00 25.00 H new ATOM 222 N PRO A 17 -2.463 15.955 -1.895 1.00 25.00 N ATOM 223 CA PRO A 17 -3.526 16.558 -1.077 1.00 25.00 C ATOM 224 C PRO A 17 -3.159 16.819 0.389 1.00 25.00 C ATOM 225 O PRO A 17 -3.849 17.561 1.075 1.00 25.00 O ATOM 226 CB PRO A 17 -4.624 15.498 -1.140 1.00 25.00 C ATOM 227 CG PRO A 17 -3.865 14.224 -1.182 1.00 25.00 C ATOM 228 CD PRO A 17 -2.703 14.513 -2.095 1.00 25.00 C ATOM 0 HA PRO A 17 -3.784 17.547 -1.457 1.00 25.00 H new ATOM 0 HB2 PRO A 17 -5.281 15.547 -0.271 1.00 25.00 H new ATOM 0 HB3 PRO A 17 -5.252 15.621 -2.022 1.00 25.00 H new ATOM 0 HG2 PRO A 17 -3.527 13.930 -0.189 1.00 25.00 H new ATOM 0 HG3 PRO A 17 -4.478 13.408 -1.565 1.00 25.00 H new ATOM 0 HD2 PRO A 17 -1.828 13.919 -1.832 1.00 25.00 H new ATOM 0 HD3 PRO A 17 -2.942 14.285 -3.134 1.00 25.00 H new ATOM 236 N ARG A 18 -2.124 16.151 0.885 1.00 25.00 N ATOM 237 CA ARG A 18 -1.750 16.247 2.301 1.00 25.00 C ATOM 238 C ARG A 18 -0.788 17.393 2.566 1.00 25.00 C ATOM 239 O ARG A 18 -0.864 18.043 3.599 1.00 25.00 O ATOM 240 CB ARG A 18 -1.081 14.942 2.755 1.00 25.00 C ATOM 241 CG ARG A 18 -0.982 14.784 4.277 1.00 25.00 C ATOM 242 CD ARG A 18 0.042 13.715 4.647 1.00 25.00 C ATOM 243 NE ARG A 18 -0.126 13.234 6.032 1.00 25.00 N ATOM 244 CZ ARG A 18 0.394 13.797 7.121 1.00 25.00 C ATOM 245 NH1 ARG A 18 0.169 13.242 8.281 1.00 25.00 N ATOM 246 NH2 ARG A 18 1.120 14.881 7.093 1.00 25.00 N ATOM 0 H ARG A 18 -1.526 15.536 0.333 1.00 25.00 H new ATOM 0 HA ARG A 18 -2.668 16.429 2.859 1.00 25.00 H new ATOM 0 HB2 ARG A 18 -1.641 14.099 2.349 1.00 25.00 H new ATOM 0 HB3 ARG A 18 -0.079 14.893 2.330 1.00 25.00 H new ATOM 0 HG2 ARG A 18 -0.700 15.735 4.728 1.00 25.00 H new ATOM 0 HG3 ARG A 18 -1.957 14.515 4.683 1.00 25.00 H new ATOM 0 HD2 ARG A 18 -0.049 12.874 3.959 1.00 25.00 H new ATOM 0 HD3 ARG A 18 1.047 14.120 4.525 1.00 25.00 H new ATOM 0 HE ARG A 18 -0.691 12.395 6.167 1.00 25.00 H new ATOM 0 HH11 ARG A 18 -0.395 12.394 8.340 1.00 25.00 H new ATOM 0 HH12 ARG A 18 0.557 13.656 9.128 1.00 25.00 H new ATOM 0 HH21 ARG A 18 1.315 15.342 6.204 1.00 25.00 H new ATOM 0 HH22 ARG A 18 1.493 15.268 7.960 1.00 25.00 H new ATOM 260 N GLU A 19 0.149 17.598 1.655 1.00 25.00 N ATOM 261 CA GLU A 19 1.214 18.577 1.865 1.00 25.00 C ATOM 262 C GLU A 19 1.204 19.679 0.828 1.00 25.00 C ATOM 263 O GLU A 19 0.861 19.468 -0.327 1.00 25.00 O ATOM 264 CB GLU A 19 2.571 17.909 1.811 1.00 25.00 C ATOM 265 CG GLU A 19 2.767 16.804 2.817 1.00 25.00 C ATOM 266 CD GLU A 19 2.583 17.281 4.242 1.00 25.00 C ATOM 267 OE1 GLU A 19 2.038 16.503 5.052 1.00 25.00 O ATOM 268 OE2 GLU A 19 3.003 18.414 4.561 1.00 25.00 O ATOM 0 H GLU A 19 0.198 17.104 0.764 1.00 25.00 H new ATOM 0 HA GLU A 19 1.031 19.012 2.847 1.00 25.00 H new ATOM 0 HB2 GLU A 19 2.722 17.503 0.811 1.00 25.00 H new ATOM 0 HB3 GLU A 19 3.340 18.665 1.967 1.00 25.00 H new ATOM 0 HG2 GLU A 19 2.060 16.000 2.612 1.00 25.00 H new ATOM 0 HG3 GLU A 19 3.767 16.386 2.703 1.00 25.00 H new ATOM 275 N ARG A 20 1.634 20.856 1.254 1.00 25.00 N ATOM 276 CA ARG A 20 1.658 22.039 0.395 1.00 25.00 C ATOM 277 C ARG A 20 2.633 21.910 -0.770 1.00 25.00 C ATOM 278 O ARG A 20 2.280 22.112 -1.927 1.00 25.00 O ATOM 279 CB ARG A 20 2.043 23.250 1.257 1.00 25.00 C ATOM 280 CG ARG A 20 1.652 24.589 0.680 1.00 25.00 C ATOM 281 CD ARG A 20 2.586 25.118 -0.415 1.00 25.00 C ATOM 282 NE ARG A 20 2.133 26.437 -0.896 1.00 25.00 N ATOM 283 CZ ARG A 20 1.215 26.638 -1.837 1.00 25.00 C ATOM 284 NH1 ARG A 20 0.611 25.652 -2.459 1.00 25.00 N ATOM 285 NH2 ARG A 20 0.894 27.862 -2.156 1.00 25.00 N ATOM 0 H ARG A 20 1.976 21.023 2.200 1.00 25.00 H new ATOM 0 HA ARG A 20 0.666 22.158 -0.042 1.00 25.00 H new ATOM 0 HB2 ARG A 20 1.578 23.143 2.237 1.00 25.00 H new ATOM 0 HB3 ARG A 20 3.122 23.239 1.413 1.00 25.00 H new ATOM 0 HG2 ARG A 20 0.644 24.512 0.272 1.00 25.00 H new ATOM 0 HG3 ARG A 20 1.613 25.319 1.488 1.00 25.00 H new ATOM 0 HD2 ARG A 20 3.602 25.196 -0.027 1.00 25.00 H new ATOM 0 HD3 ARG A 20 2.616 24.413 -1.246 1.00 25.00 H new ATOM 0 HE ARG A 20 2.558 27.262 -0.472 1.00 25.00 H new ATOM 0 HH11 ARG A 20 0.840 24.686 -2.226 1.00 25.00 H new ATOM 0 HH12 ARG A 20 -0.087 25.852 -3.175 1.00 25.00 H new ATOM 0 HH21 ARG A 20 1.345 28.647 -1.686 1.00 25.00 H new ATOM 0 HH22 ARG A 20 0.192 28.034 -2.876 1.00 25.00 H new ATOM 299 N SER A 21 3.887 21.690 -0.421 1.00 25.00 N ATOM 300 CA SER A 21 4.993 21.704 -1.386 1.00 25.00 C ATOM 301 C SER A 21 5.444 20.336 -1.898 1.00 25.00 C ATOM 302 O SER A 21 6.509 20.234 -2.518 1.00 25.00 O ATOM 303 CB SER A 21 6.198 22.399 -0.752 1.00 25.00 C ATOM 304 OG SER A 21 5.808 23.640 -0.186 1.00 25.00 O ATOM 0 H SER A 21 4.177 21.496 0.537 1.00 25.00 H new ATOM 0 HA SER A 21 4.604 22.234 -2.255 1.00 25.00 H new ATOM 0 HB2 SER A 21 6.631 21.760 0.018 1.00 25.00 H new ATOM 0 HB3 SER A 21 6.970 22.561 -1.504 1.00 25.00 H new ATOM 0 HG SER A 21 6.588 24.075 0.218 1.00 25.00 H new ATOM 310 N SER A 22 4.675 19.283 -1.642 1.00 25.00 N ATOM 311 CA SER A 22 5.044 17.958 -2.145 1.00 25.00 C ATOM 312 C SER A 22 4.182 17.593 -3.333 1.00 25.00 C ATOM 313 O SER A 22 3.167 18.237 -3.607 1.00 25.00 O ATOM 314 CB SER A 22 4.957 16.879 -1.065 1.00 25.00 C ATOM 315 OG SER A 22 3.643 16.386 -0.934 1.00 25.00 O ATOM 0 H SER A 22 3.810 19.314 -1.102 1.00 25.00 H new ATOM 0 HA SER A 22 6.087 18.008 -2.459 1.00 25.00 H new ATOM 0 HB2 SER A 22 5.632 16.059 -1.313 1.00 25.00 H new ATOM 0 HB3 SER A 22 5.290 17.289 -0.112 1.00 25.00 H new ATOM 0 HG SER A 22 3.620 15.697 -0.237 1.00 25.00 H new ATOM 321 N PHE A 23 4.610 16.580 -4.061 1.00 25.00 N ATOM 322 CA PHE A 23 3.924 16.149 -5.257 1.00 25.00 C ATOM 323 C PHE A 23 4.043 14.647 -5.405 1.00 25.00 C ATOM 324 O PHE A 23 4.815 13.983 -4.705 1.00 25.00 O ATOM 325 CB PHE A 23 4.535 16.847 -6.484 1.00 25.00 C ATOM 326 CG PHE A 23 6.028 16.706 -6.584 1.00 25.00 C ATOM 327 CD1 PHE A 23 6.838 17.813 -6.338 1.00 25.00 C ATOM 328 CD2 PHE A 23 6.632 15.486 -6.944 1.00 25.00 C ATOM 329 CE1 PHE A 23 8.247 17.720 -6.432 1.00 25.00 C ATOM 330 CE2 PHE A 23 8.037 15.380 -7.053 1.00 25.00 C ATOM 331 CZ PHE A 23 8.846 16.500 -6.790 1.00 25.00 C ATOM 0 H PHE A 23 5.443 16.035 -3.838 1.00 25.00 H new ATOM 0 HA PHE A 23 2.870 16.415 -5.182 1.00 25.00 H new ATOM 0 HB2 PHE A 23 4.080 16.438 -7.386 1.00 25.00 H new ATOM 0 HB3 PHE A 23 4.281 17.907 -6.451 1.00 25.00 H new ATOM 0 HD1 PHE A 23 6.384 18.756 -6.072 1.00 25.00 H new ATOM 0 HD2 PHE A 23 6.015 14.622 -7.139 1.00 25.00 H new ATOM 0 HE1 PHE A 23 8.861 18.585 -6.229 1.00 25.00 H new ATOM 0 HE2 PHE A 23 8.488 14.441 -7.338 1.00 25.00 H new ATOM 0 HZ PHE A 23 9.921 16.423 -6.863 1.00 25.00 H new ATOM 341 N TYR A 24 3.342 14.137 -6.392 1.00 25.00 N ATOM 342 CA TYR A 24 3.485 12.765 -6.820 1.00 25.00 C ATOM 343 C TYR A 24 4.197 12.886 -8.143 1.00 25.00 C ATOM 344 O TYR A 24 3.900 13.792 -8.907 1.00 25.00 O ATOM 345 CB TYR A 24 2.127 12.128 -7.063 1.00 25.00 C ATOM 346 CG TYR A 24 1.272 11.991 -5.835 1.00 25.00 C ATOM 347 CD1 TYR A 24 1.497 10.953 -4.919 1.00 25.00 C ATOM 348 CD2 TYR A 24 0.201 12.871 -5.600 1.00 25.00 C ATOM 349 CE1 TYR A 24 0.669 10.789 -3.781 1.00 25.00 C ATOM 350 CE2 TYR A 24 -0.638 12.705 -4.471 1.00 25.00 C ATOM 351 CZ TYR A 24 -0.394 11.663 -3.571 1.00 25.00 C ATOM 352 OH TYR A 24 -1.206 11.486 -2.481 1.00 25.00 O ATOM 0 H TYR A 24 2.652 14.667 -6.924 1.00 25.00 H new ATOM 0 HA TYR A 24 4.004 12.155 -6.080 1.00 25.00 H new ATOM 0 HB2 TYR A 24 1.588 12.723 -7.801 1.00 25.00 H new ATOM 0 HB3 TYR A 24 2.276 11.140 -7.498 1.00 25.00 H new ATOM 0 HD1 TYR A 24 2.315 10.267 -5.084 1.00 25.00 H new ATOM 0 HD2 TYR A 24 0.016 13.683 -6.288 1.00 25.00 H new ATOM 0 HE1 TYR A 24 0.862 9.990 -3.080 1.00 25.00 H new ATOM 0 HE2 TYR A 24 -1.464 13.381 -4.306 1.00 25.00 H new ATOM 0 HH TYR A 24 -0.691 11.083 -1.751 1.00 25.00 H new ATOM 362 N SER A 25 5.129 11.999 -8.413 1.00 25.00 N ATOM 363 CA SER A 25 5.873 12.013 -9.658 1.00 25.00 C ATOM 364 C SER A 25 5.751 10.646 -10.284 1.00 25.00 C ATOM 365 O SER A 25 6.110 9.640 -9.668 1.00 25.00 O ATOM 366 CB SER A 25 7.343 12.329 -9.391 1.00 25.00 C ATOM 367 OG SER A 25 8.087 12.326 -10.594 1.00 25.00 O ATOM 0 H SER A 25 5.394 11.247 -7.777 1.00 25.00 H new ATOM 0 HA SER A 25 5.475 12.778 -10.325 1.00 25.00 H new ATOM 0 HB2 SER A 25 7.428 13.303 -8.909 1.00 25.00 H new ATOM 0 HB3 SER A 25 7.757 11.594 -8.701 1.00 25.00 H new ATOM 0 HG SER A 25 9.025 12.532 -10.399 1.00 25.00 H new ATOM 373 N CYS A 26 5.241 10.602 -11.501 1.00 25.00 N ATOM 374 CA CYS A 26 5.195 9.358 -12.248 1.00 25.00 C ATOM 375 C CYS A 26 6.401 9.396 -13.165 1.00 25.00 C ATOM 376 O CYS A 26 6.623 10.388 -13.858 1.00 25.00 O ATOM 377 CB CYS A 26 3.893 9.225 -13.040 1.00 25.00 C ATOM 378 SG CYS A 26 2.566 8.427 -12.076 1.00 25.00 S ATOM 0 H CYS A 26 4.855 11.409 -11.991 1.00 25.00 H new ATOM 0 HA CYS A 26 5.221 8.493 -11.586 1.00 25.00 H new ATOM 0 HB2 CYS A 26 3.562 10.214 -13.358 1.00 25.00 H new ATOM 0 HB3 CYS A 26 4.079 8.646 -13.944 1.00 25.00 H new ATOM 383 N ALA A 27 7.197 8.340 -13.117 1.00 25.00 N ATOM 384 CA ALA A 27 8.391 8.218 -13.945 1.00 25.00 C ATOM 385 C ALA A 27 8.533 6.748 -14.332 1.00 25.00 C ATOM 386 O ALA A 27 8.693 5.895 -13.458 1.00 25.00 O ATOM 387 CB ALA A 27 9.624 8.703 -13.169 1.00 25.00 C ATOM 0 H ALA A 27 7.035 7.542 -12.503 1.00 25.00 H new ATOM 0 HA ALA A 27 8.307 8.833 -14.841 1.00 25.00 H new ATOM 0 HB1 ALA A 27 10.510 8.607 -13.797 1.00 25.00 H new ATOM 0 HB2 ALA A 27 9.489 9.748 -12.888 1.00 25.00 H new ATOM 0 HB3 ALA A 27 9.749 8.099 -12.270 1.00 25.00 H new ATOM 393 N ALA A 28 8.413 6.454 -15.621 1.00 25.00 N ATOM 394 CA ALA A 28 8.453 5.088 -16.153 1.00 25.00 C ATOM 395 C ALA A 28 7.410 4.186 -15.469 1.00 25.00 C ATOM 396 O ALA A 28 7.647 2.998 -15.232 1.00 25.00 O ATOM 397 CB ALA A 28 9.879 4.495 -16.023 1.00 25.00 C ATOM 0 H ALA A 28 8.283 7.165 -16.341 1.00 25.00 H new ATOM 0 HA ALA A 28 8.197 5.132 -17.212 1.00 25.00 H new ATOM 0 HB1 ALA A 28 9.889 3.481 -16.423 1.00 25.00 H new ATOM 0 HB2 ALA A 28 10.582 5.113 -16.582 1.00 25.00 H new ATOM 0 HB3 ALA A 28 10.170 4.474 -14.973 1.00 25.00 H new ATOM 403 N GLY A 29 6.266 4.761 -15.121 1.00 25.00 N ATOM 404 CA GLY A 29 5.212 3.998 -14.464 1.00 25.00 C ATOM 405 C GLY A 29 5.506 3.658 -13.011 1.00 25.00 C ATOM 406 O GLY A 29 4.830 2.812 -12.409 1.00 25.00 O ATOM 0 H GLY A 29 6.045 5.744 -15.281 1.00 25.00 H new ATOM 0 HA2 GLY A 29 4.283 4.566 -14.512 1.00 25.00 H new ATOM 0 HA3 GLY A 29 5.049 3.073 -15.017 1.00 25.00 H new ATOM 410 N ARG A 30 6.514 4.298 -12.435 1.00 25.00 N ATOM 411 CA ARG A 30 6.854 4.112 -11.022 1.00 25.00 C ATOM 412 C ARG A 30 6.407 5.375 -10.316 1.00 25.00 C ATOM 413 O ARG A 30 6.438 6.448 -10.904 1.00 25.00 O ATOM 414 CB ARG A 30 8.365 3.921 -10.831 1.00 25.00 C ATOM 415 CG ARG A 30 8.998 2.802 -11.670 1.00 25.00 C ATOM 416 CD ARG A 30 8.334 1.447 -11.430 1.00 25.00 C ATOM 417 NE ARG A 30 9.150 0.337 -11.957 1.00 25.00 N ATOM 418 CZ ARG A 30 9.134 -0.110 -13.211 1.00 25.00 C ATOM 419 NH1 ARG A 30 9.896 -1.120 -13.530 1.00 25.00 N ATOM 420 NH2 ARG A 30 8.390 0.422 -14.146 1.00 25.00 N ATOM 0 H ARG A 30 7.118 4.957 -12.925 1.00 25.00 H new ATOM 0 HA ARG A 30 6.367 3.222 -10.624 1.00 25.00 H new ATOM 0 HB2 ARG A 30 8.866 4.859 -11.070 1.00 25.00 H new ATOM 0 HB3 ARG A 30 8.558 3.716 -9.778 1.00 25.00 H new ATOM 0 HG2 ARG A 30 8.924 3.058 -12.727 1.00 25.00 H new ATOM 0 HG3 ARG A 30 10.060 2.730 -11.433 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.174 1.305 -10.361 1.00 25.00 H new ATOM 0 HD3 ARG A 30 7.353 1.434 -11.904 1.00 25.00 H new ATOM 0 HE ARG A 30 9.781 -0.128 -11.304 1.00 25.00 H new ATOM 0 HH11 ARG A 30 10.491 -1.553 -12.824 1.00 25.00 H new ATOM 0 HH12 ARG A 30 9.897 -1.476 -14.486 1.00 25.00 H new ATOM 0 HH21 ARG A 30 7.787 1.215 -13.928 1.00 25.00 H new ATOM 0 HH22 ARG A 30 8.413 0.043 -15.093 1.00 25.00 H new ATOM 434 N LEU A 31 5.964 5.240 -9.076 1.00 25.00 N ATOM 435 CA LEU A 31 5.432 6.371 -8.321 1.00 25.00 C ATOM 436 C LEU A 31 6.436 6.856 -7.278 1.00 25.00 C ATOM 437 O LEU A 31 6.657 6.194 -6.265 1.00 25.00 O ATOM 438 CB LEU A 31 4.127 5.950 -7.625 1.00 25.00 C ATOM 439 CG LEU A 31 3.106 7.038 -7.230 1.00 25.00 C ATOM 440 CD1 LEU A 31 2.420 6.619 -5.928 1.00 25.00 C ATOM 441 CD2 LEU A 31 3.658 8.447 -7.065 1.00 25.00 C ATOM 0 H LEU A 31 5.961 4.356 -8.567 1.00 25.00 H new ATOM 0 HA LEU A 31 5.238 7.190 -9.014 1.00 25.00 H new ATOM 0 HB2 LEU A 31 3.618 5.243 -8.280 1.00 25.00 H new ATOM 0 HB3 LEU A 31 4.397 5.408 -6.719 1.00 25.00 H new ATOM 0 HG LEU A 31 2.417 7.102 -8.072 1.00 25.00 H new ATOM 0 HD11 LEU A 31 1.695 7.380 -5.637 1.00 25.00 H new ATOM 0 HD12 LEU A 31 1.908 5.668 -6.076 1.00 25.00 H new ATOM 0 HD13 LEU A 31 3.167 6.510 -5.142 1.00 25.00 H new ATOM 0 HD21 LEU A 31 2.850 9.124 -6.787 1.00 25.00 H new ATOM 0 HD22 LEU A 31 4.419 8.451 -6.285 1.00 25.00 H new ATOM 0 HD23 LEU A 31 4.101 8.777 -8.005 1.00 25.00 H new ATOM 453 N PHE A 32 7.001 8.031 -7.498 1.00 25.00 N ATOM 454 CA PHE A 32 7.874 8.660 -6.515 1.00 25.00 C ATOM 455 C PHE A 32 7.050 9.731 -5.809 1.00 25.00 C ATOM 456 O PHE A 32 6.322 10.468 -6.453 1.00 25.00 O ATOM 457 CB PHE A 32 9.091 9.298 -7.183 1.00 25.00 C ATOM 458 CG PHE A 32 10.032 8.305 -7.796 1.00 25.00 C ATOM 459 CD1 PHE A 32 9.710 7.692 -9.013 1.00 25.00 C ATOM 460 CD2 PHE A 32 11.249 7.981 -7.166 1.00 25.00 C ATOM 461 CE1 PHE A 32 10.595 6.767 -9.623 1.00 25.00 C ATOM 462 CE2 PHE A 32 12.143 7.048 -7.757 1.00 25.00 C ATOM 463 CZ PHE A 32 11.813 6.445 -8.991 1.00 25.00 C ATOM 0 H PHE A 32 6.871 8.573 -8.352 1.00 25.00 H new ATOM 0 HA PHE A 32 8.246 7.914 -5.812 1.00 25.00 H new ATOM 0 HB2 PHE A 32 8.751 9.987 -7.956 1.00 25.00 H new ATOM 0 HB3 PHE A 32 9.632 9.889 -6.444 1.00 25.00 H new ATOM 0 HD1 PHE A 32 8.773 7.927 -9.495 1.00 25.00 H new ATOM 0 HD2 PHE A 32 11.505 8.446 -6.225 1.00 25.00 H new ATOM 0 HE1 PHE A 32 10.337 6.311 -10.568 1.00 25.00 H new ATOM 0 HE2 PHE A 32 13.072 6.801 -7.264 1.00 25.00 H new ATOM 0 HZ PHE A 32 12.491 5.740 -9.448 1.00 25.00 H new ATOM 473 N GLN A 33 7.139 9.813 -4.493 1.00 25.00 N ATOM 474 CA GLN A 33 6.438 10.856 -3.740 1.00 25.00 C ATOM 475 C GLN A 33 7.535 11.735 -3.146 1.00 25.00 C ATOM 476 O GLN A 33 8.328 11.265 -2.332 1.00 25.00 O ATOM 477 CB GLN A 33 5.547 10.233 -2.665 1.00 25.00 C ATOM 478 CG GLN A 33 4.386 9.414 -3.246 1.00 25.00 C ATOM 479 CD GLN A 33 3.528 8.799 -2.168 1.00 25.00 C ATOM 480 OE1 GLN A 33 2.769 9.480 -1.504 1.00 25.00 O ATOM 481 NE2 GLN A 33 3.644 7.508 -1.991 1.00 25.00 N ATOM 0 H GLN A 33 7.688 9.174 -3.918 1.00 25.00 H new ATOM 0 HA GLN A 33 5.771 11.446 -4.368 1.00 25.00 H new ATOM 0 HB2 GLN A 33 6.153 9.590 -2.026 1.00 25.00 H new ATOM 0 HB3 GLN A 33 5.145 11.024 -2.032 1.00 25.00 H new ATOM 0 HG2 GLN A 33 3.770 10.056 -3.876 1.00 25.00 H new ATOM 0 HG3 GLN A 33 4.784 8.626 -3.886 1.00 25.00 H new ATOM 0 HE21 GLN A 33 4.291 6.970 -2.567 1.00 25.00 H new ATOM 0 HE22 GLN A 33 3.087 7.039 -1.277 1.00 25.00 H new ATOM 490 N GLN A 34 7.666 12.950 -3.659 1.00 25.00 N ATOM 491 CA GLN A 34 8.806 13.823 -3.346 1.00 25.00 C ATOM 492 C GLN A 34 8.308 15.263 -3.226 1.00 25.00 C ATOM 493 O GLN A 34 7.118 15.504 -3.361 1.00 25.00 O ATOM 494 CB GLN A 34 9.857 13.720 -4.461 1.00 25.00 C ATOM 495 CG GLN A 34 10.569 12.370 -4.528 1.00 25.00 C ATOM 496 CD GLN A 34 11.510 12.278 -5.706 1.00 25.00 C ATOM 497 OE1 GLN A 34 11.094 12.356 -6.847 1.00 25.00 O ATOM 498 NE2 GLN A 34 12.778 12.102 -5.435 1.00 25.00 N ATOM 0 H GLN A 34 6.992 13.364 -4.302 1.00 25.00 H new ATOM 0 HA GLN A 34 9.262 13.516 -2.405 1.00 25.00 H new ATOM 0 HB2 GLN A 34 9.374 13.911 -5.419 1.00 25.00 H new ATOM 0 HB3 GLN A 34 10.601 14.504 -4.317 1.00 25.00 H new ATOM 0 HG2 GLN A 34 11.128 12.210 -3.606 1.00 25.00 H new ATOM 0 HG3 GLN A 34 9.828 11.573 -4.594 1.00 25.00 H new ATOM 0 HE21 GLN A 34 13.089 12.042 -4.465 1.00 25.00 H new ATOM 0 HE22 GLN A 34 13.456 12.025 -6.193 1.00 25.00 H new ATOM 507 N SER A 35 9.198 16.210 -2.956 1.00 25.00 N ATOM 508 CA SER A 35 8.799 17.606 -2.781 1.00 25.00 C ATOM 509 C SER A 35 9.735 18.582 -3.477 1.00 25.00 C ATOM 510 O SER A 35 10.854 18.234 -3.846 1.00 25.00 O ATOM 511 CB SER A 35 8.751 17.932 -1.286 1.00 25.00 C ATOM 512 OG SER A 35 10.031 17.778 -0.697 1.00 25.00 O ATOM 0 H SER A 35 10.199 16.040 -2.853 1.00 25.00 H new ATOM 0 HA SER A 35 7.816 17.721 -3.239 1.00 25.00 H new ATOM 0 HB2 SER A 35 8.400 18.954 -1.143 1.00 25.00 H new ATOM 0 HB3 SER A 35 8.036 17.277 -0.789 1.00 25.00 H new ATOM 0 HG SER A 35 9.980 17.993 0.258 1.00 25.00 H new ATOM 518 N CYS A 36 9.261 19.814 -3.624 1.00 25.00 N ATOM 519 CA CYS A 36 10.048 20.916 -4.187 1.00 25.00 C ATOM 520 C CYS A 36 10.112 22.029 -3.126 1.00 25.00 C ATOM 521 O CYS A 36 9.291 22.940 -3.136 1.00 25.00 O ATOM 522 CB CYS A 36 9.385 21.444 -5.467 1.00 25.00 C ATOM 523 SG CYS A 36 10.159 20.819 -6.995 1.00 25.00 S ATOM 0 H CYS A 36 8.314 20.083 -3.356 1.00 25.00 H new ATOM 0 HA CYS A 36 11.050 20.575 -4.446 1.00 25.00 H new ATOM 0 HB2 CYS A 36 8.331 21.166 -5.463 1.00 25.00 H new ATOM 0 HB3 CYS A 36 9.427 22.533 -5.466 1.00 25.00 H new ATOM 528 N PRO A 37 11.017 21.903 -2.135 1.00 25.00 N ATOM 529 CA PRO A 37 10.986 22.877 -1.033 1.00 25.00 C ATOM 530 C PRO A 37 11.695 24.229 -1.268 1.00 25.00 C ATOM 531 O PRO A 37 11.048 25.265 -1.377 1.00 25.00 O ATOM 532 CB PRO A 37 11.636 22.095 0.115 1.00 25.00 C ATOM 533 CG PRO A 37 12.620 21.175 -0.561 1.00 25.00 C ATOM 534 CD PRO A 37 12.026 20.844 -1.911 1.00 25.00 C ATOM 0 HA PRO A 37 9.963 23.213 -0.860 1.00 25.00 H new ATOM 0 HB2 PRO A 37 12.135 22.763 0.817 1.00 25.00 H new ATOM 0 HB3 PRO A 37 10.894 21.534 0.682 1.00 25.00 H new ATOM 0 HG2 PRO A 37 13.592 21.656 -0.670 1.00 25.00 H new ATOM 0 HG3 PRO A 37 12.776 20.271 0.028 1.00 25.00 H new ATOM 0 HD2 PRO A 37 12.786 20.847 -2.692 1.00 25.00 H new ATOM 0 HD3 PRO A 37 11.571 19.854 -1.913 1.00 25.00 H new ATOM 542 N THR A 38 13.020 24.242 -1.246 1.00 25.00 N ATOM 543 CA THR A 38 13.783 25.481 -1.291 1.00 25.00 C ATOM 544 C THR A 38 13.871 26.104 -2.677 1.00 25.00 C ATOM 545 O THR A 38 14.495 25.553 -3.575 1.00 25.00 O ATOM 546 CB THR A 38 15.207 25.209 -0.802 1.00 25.00 C ATOM 547 OG1 THR A 38 15.494 23.817 -0.970 1.00 25.00 O ATOM 548 CG2 THR A 38 15.342 25.535 0.676 1.00 25.00 C ATOM 0 H THR A 38 13.593 23.400 -1.197 1.00 25.00 H new ATOM 0 HA THR A 38 13.253 26.188 -0.652 1.00 25.00 H new ATOM 0 HB THR A 38 15.894 25.831 -1.376 1.00 25.00 H new ATOM 0 HG1 THR A 38 16.405 23.631 -0.661 1.00 25.00 H new ATOM 0 HG21 THR A 38 16.363 25.334 1.001 1.00 25.00 H new ATOM 0 HG22 THR A 38 15.110 26.587 0.839 1.00 25.00 H new ATOM 0 HG23 THR A 38 14.650 24.918 1.249 1.00 25.00 H new ATOM 556 N GLY A 39 13.286 27.286 -2.830 1.00 25.00 N ATOM 557 CA GLY A 39 13.424 28.033 -4.073 1.00 25.00 C ATOM 558 C GLY A 39 12.628 27.476 -5.234 1.00 25.00 C ATOM 559 O GLY A 39 12.860 27.856 -6.379 1.00 25.00 O ATOM 0 H GLY A 39 12.718 27.743 -2.117 1.00 25.00 H new ATOM 0 HA2 GLY A 39 13.115 29.064 -3.899 1.00 25.00 H new ATOM 0 HA3 GLY A 39 14.478 28.059 -4.351 1.00 25.00 H new ATOM 563 N LEU A 40 11.727 26.544 -4.959 1.00 25.00 N ATOM 564 CA LEU A 40 10.973 25.870 -6.009 1.00 25.00 C ATOM 565 C LEU A 40 9.492 25.823 -5.655 1.00 25.00 C ATOM 566 O LEU A 40 9.132 25.872 -4.484 1.00 25.00 O ATOM 567 CB LEU A 40 11.501 24.442 -6.162 1.00 25.00 C ATOM 568 CG LEU A 40 12.948 24.271 -6.655 1.00 25.00 C ATOM 569 CD1 LEU A 40 13.383 22.817 -6.480 1.00 25.00 C ATOM 570 CD2 LEU A 40 13.084 24.678 -8.122 1.00 25.00 C ATOM 0 H LEU A 40 11.499 26.236 -4.014 1.00 25.00 H new ATOM 0 HA LEU A 40 11.093 26.419 -6.943 1.00 25.00 H new ATOM 0 HB2 LEU A 40 11.414 23.945 -5.196 1.00 25.00 H new ATOM 0 HB3 LEU A 40 10.845 23.913 -6.853 1.00 25.00 H new ATOM 0 HG LEU A 40 13.590 24.921 -6.061 1.00 25.00 H new ATOM 0 HD11 LEU A 40 14.408 22.699 -6.830 1.00 25.00 H new ATOM 0 HD12 LEU A 40 13.326 22.544 -5.426 1.00 25.00 H new ATOM 0 HD13 LEU A 40 12.725 22.168 -7.059 1.00 25.00 H new ATOM 0 HD21 LEU A 40 14.118 24.546 -8.442 1.00 25.00 H new ATOM 0 HD22 LEU A 40 12.432 24.055 -8.734 1.00 25.00 H new ATOM 0 HD23 LEU A 40 12.799 25.724 -8.237 1.00 25.00 H new ATOM 582 N VAL A 41 8.645 25.731 -6.672 1.00 25.00 N ATOM 583 CA VAL A 41 7.193 25.627 -6.497 1.00 25.00 C ATOM 584 C VAL A 41 6.661 24.649 -7.544 1.00 25.00 C ATOM 585 O VAL A 41 7.295 24.436 -8.568 1.00 25.00 O ATOM 586 CB VAL A 41 6.473 27.015 -6.674 1.00 25.00 C ATOM 587 CG1 VAL A 41 6.863 27.981 -5.545 1.00 25.00 C ATOM 588 CG2 VAL A 41 6.809 27.655 -8.036 1.00 25.00 C ATOM 0 H VAL A 41 8.942 25.726 -7.648 1.00 25.00 H new ATOM 0 HA VAL A 41 6.989 25.281 -5.484 1.00 25.00 H new ATOM 0 HB VAL A 41 5.400 26.828 -6.633 1.00 25.00 H new ATOM 0 HG11 VAL A 41 6.353 28.934 -5.689 1.00 25.00 H new ATOM 0 HG12 VAL A 41 6.572 27.555 -4.585 1.00 25.00 H new ATOM 0 HG13 VAL A 41 7.941 28.141 -5.559 1.00 25.00 H new ATOM 0 HG21 VAL A 41 6.295 28.612 -8.125 1.00 25.00 H new ATOM 0 HG22 VAL A 41 7.885 27.813 -8.108 1.00 25.00 H new ATOM 0 HG23 VAL A 41 6.485 26.993 -8.839 1.00 25.00 H new ATOM 598 N PHE A 42 5.498 24.059 -7.309 1.00 25.00 N ATOM 599 CA PHE A 42 4.900 23.153 -8.292 1.00 25.00 C ATOM 600 C PHE A 42 3.932 23.925 -9.185 1.00 25.00 C ATOM 601 O PHE A 42 3.009 24.576 -8.696 1.00 25.00 O ATOM 602 CB PHE A 42 4.161 22.004 -7.593 1.00 25.00 C ATOM 603 CG PHE A 42 3.340 21.152 -8.533 1.00 25.00 C ATOM 604 CD1 PHE A 42 3.883 20.679 -9.745 1.00 25.00 C ATOM 605 CD2 PHE A 42 2.003 20.842 -8.224 1.00 25.00 C ATOM 606 CE1 PHE A 42 3.097 19.918 -10.639 1.00 25.00 C ATOM 607 CE2 PHE A 42 1.219 20.062 -9.109 1.00 25.00 C ATOM 608 CZ PHE A 42 1.770 19.600 -10.314 1.00 25.00 C ATOM 0 H PHE A 42 4.951 24.186 -6.458 1.00 25.00 H new ATOM 0 HA PHE A 42 5.697 22.730 -8.903 1.00 25.00 H new ATOM 0 HB2 PHE A 42 4.889 21.371 -7.084 1.00 25.00 H new ATOM 0 HB3 PHE A 42 3.507 22.418 -6.826 1.00 25.00 H new ATOM 0 HD1 PHE A 42 4.911 20.901 -9.993 1.00 25.00 H new ATOM 0 HD2 PHE A 42 1.570 21.202 -7.303 1.00 25.00 H new ATOM 0 HE1 PHE A 42 3.519 19.581 -11.574 1.00 25.00 H new ATOM 0 HE2 PHE A 42 0.197 19.823 -8.856 1.00 25.00 H new ATOM 0 HZ PHE A 42 1.175 19.002 -10.988 1.00 25.00 H new ATOM 618 N SER A 43 4.126 23.821 -10.493 1.00 25.00 N ATOM 619 CA SER A 43 3.240 24.450 -11.463 1.00 25.00 C ATOM 620 C SER A 43 2.396 23.369 -12.121 1.00 25.00 C ATOM 621 O SER A 43 2.822 22.706 -13.069 1.00 25.00 O ATOM 622 CB SER A 43 4.050 25.208 -12.512 1.00 25.00 C ATOM 623 OG SER A 43 3.196 25.798 -13.478 1.00 25.00 O ATOM 0 H SER A 43 4.898 23.301 -10.910 1.00 25.00 H new ATOM 0 HA SER A 43 2.592 25.167 -10.959 1.00 25.00 H new ATOM 0 HB2 SER A 43 4.648 25.981 -12.028 1.00 25.00 H new ATOM 0 HB3 SER A 43 4.746 24.527 -13.002 1.00 25.00 H new ATOM 0 HG SER A 43 3.735 26.280 -14.140 1.00 25.00 H new ATOM 629 N ASN A 44 1.190 23.180 -11.606 1.00 25.00 N ATOM 630 CA ASN A 44 0.280 22.154 -12.125 1.00 25.00 C ATOM 631 C ASN A 44 -0.065 22.401 -13.589 1.00 25.00 C ATOM 632 O ASN A 44 -0.336 21.466 -14.331 1.00 25.00 O ATOM 633 CB ASN A 44 -1.007 22.125 -11.298 1.00 25.00 C ATOM 634 CG ASN A 44 -1.938 21.006 -11.713 1.00 25.00 C ATOM 635 OD1 ASN A 44 -1.555 19.842 -11.770 1.00 25.00 O ATOM 636 ND2 ASN A 44 -3.166 21.350 -11.992 1.00 25.00 N ATOM 0 H ASN A 44 0.813 23.721 -10.828 1.00 25.00 H new ATOM 0 HA ASN A 44 0.789 21.193 -12.050 1.00 25.00 H new ATOM 0 HB2 ASN A 44 -0.755 22.011 -10.244 1.00 25.00 H new ATOM 0 HB3 ASN A 44 -1.523 23.080 -11.401 1.00 25.00 H new ATOM 0 HD21 ASN A 44 -3.844 20.640 -12.269 1.00 25.00 H new ATOM 0 HD22 ASN A 44 -3.447 22.329 -11.933 1.00 25.00 H new ATOM 643 N SER A 45 -0.026 23.661 -13.999 1.00 25.00 N ATOM 644 CA SER A 45 -0.312 24.044 -15.374 1.00 25.00 C ATOM 645 C SER A 45 0.704 23.493 -16.371 1.00 25.00 C ATOM 646 O SER A 45 0.352 23.209 -17.506 1.00 25.00 O ATOM 647 CB SER A 45 -0.324 25.561 -15.456 1.00 25.00 C ATOM 648 OG SER A 45 0.214 26.103 -14.258 1.00 25.00 O ATOM 0 H SER A 45 0.204 24.445 -13.389 1.00 25.00 H new ATOM 0 HA SER A 45 -1.279 23.620 -15.643 1.00 25.00 H new ATOM 0 HB2 SER A 45 0.261 25.894 -16.314 1.00 25.00 H new ATOM 0 HB3 SER A 45 -1.342 25.920 -15.605 1.00 25.00 H new ATOM 0 HG SER A 45 1.170 25.893 -14.204 1.00 25.00 H new ATOM 654 N CYS A 46 1.955 23.329 -15.950 1.00 25.00 N ATOM 655 CA CYS A 46 2.989 22.786 -16.840 1.00 25.00 C ATOM 656 C CYS A 46 3.281 21.324 -16.507 1.00 25.00 C ATOM 657 O CYS A 46 4.002 20.649 -17.232 1.00 25.00 O ATOM 658 CB CYS A 46 4.275 23.630 -16.762 1.00 25.00 C ATOM 659 SG CYS A 46 5.428 23.234 -15.397 1.00 25.00 S ATOM 0 H CYS A 46 2.279 23.560 -15.011 1.00 25.00 H new ATOM 0 HA CYS A 46 2.613 22.832 -17.862 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.812 23.522 -17.705 1.00 25.00 H new ATOM 0 HB3 CYS A 46 3.990 24.679 -16.675 1.00 25.00 H new ATOM 664 N LYS A 47 2.713 20.862 -15.393 1.00 25.00 N ATOM 665 CA LYS A 47 2.921 19.499 -14.867 1.00 25.00 C ATOM 666 C LYS A 47 4.374 19.277 -14.446 1.00 25.00 C ATOM 667 O LYS A 47 4.843 18.144 -14.328 1.00 25.00 O ATOM 668 CB LYS A 47 2.449 18.446 -15.894 1.00 25.00 C ATOM 669 CG LYS A 47 1.559 17.355 -15.321 1.00 25.00 C ATOM 670 CD LYS A 47 0.237 17.932 -14.801 1.00 25.00 C ATOM 671 CE LYS A 47 -0.616 16.866 -14.165 1.00 25.00 C ATOM 672 NZ LYS A 47 -1.814 17.512 -13.552 1.00 25.00 N ATOM 0 H LYS A 47 2.086 21.425 -14.818 1.00 25.00 H new ATOM 0 HA LYS A 47 2.314 19.382 -13.969 1.00 25.00 H new ATOM 0 HB2 LYS A 47 1.909 18.954 -16.693 1.00 25.00 H new ATOM 0 HB3 LYS A 47 3.325 17.981 -16.346 1.00 25.00 H new ATOM 0 HG2 LYS A 47 1.356 16.608 -16.088 1.00 25.00 H new ATOM 0 HG3 LYS A 47 2.080 16.846 -14.510 1.00 25.00 H new ATOM 0 HD2 LYS A 47 0.442 18.718 -14.074 1.00 25.00 H new ATOM 0 HD3 LYS A 47 -0.309 18.394 -15.624 1.00 25.00 H new ATOM 0 HE2 LYS A 47 -0.923 16.133 -14.911 1.00 25.00 H new ATOM 0 HE3 LYS A 47 -0.046 16.330 -13.406 1.00 25.00 H new ATOM 0 HZ1 LYS A 47 -2.322 16.818 -12.967 1.00 25.00 H new ATOM 0 HZ2 LYS A 47 -1.512 18.310 -12.958 1.00 25.00 H new ATOM 0 HZ3 LYS A 47 -2.444 17.859 -14.303 1.00 25.00 H new ATOM 686 N CYS A 48 5.052 20.380 -14.161 1.00 25.00 N ATOM 687 CA CYS A 48 6.444 20.372 -13.725 1.00 25.00 C ATOM 688 C CYS A 48 6.648 21.254 -12.497 1.00 25.00 C ATOM 689 O CYS A 48 5.784 22.044 -12.122 1.00 25.00 O ATOM 690 CB CYS A 48 7.380 20.874 -14.842 1.00 25.00 C ATOM 691 SG CYS A 48 6.638 21.820 -16.218 1.00 25.00 S ATOM 0 H CYS A 48 4.649 21.315 -14.226 1.00 25.00 H new ATOM 0 HA CYS A 48 6.686 19.339 -13.477 1.00 25.00 H new ATOM 0 HB2 CYS A 48 8.146 21.498 -14.381 1.00 25.00 H new ATOM 0 HB3 CYS A 48 7.888 20.008 -15.267 1.00 25.00 H new ATOM 696 N CYS A 49 7.822 21.135 -11.899 1.00 25.00 N ATOM 697 CA CYS A 49 8.227 21.998 -10.800 1.00 25.00 C ATOM 698 C CYS A 49 9.002 23.150 -11.436 1.00 25.00 C ATOM 699 O CYS A 49 9.750 22.933 -12.387 1.00 25.00 O ATOM 700 CB CYS A 49 9.104 21.217 -9.820 1.00 25.00 C ATOM 701 SG CYS A 49 9.626 22.195 -8.387 1.00 25.00 S ATOM 0 H CYS A 49 8.520 20.439 -12.161 1.00 25.00 H new ATOM 0 HA CYS A 49 7.373 22.370 -10.235 1.00 25.00 H new ATOM 0 HB2 CYS A 49 8.557 20.341 -9.473 1.00 25.00 H new ATOM 0 HB3 CYS A 49 9.988 20.854 -10.344 1.00 25.00 H new ATOM 706 N THR A 50 8.788 24.363 -10.953 1.00 25.00 N ATOM 707 CA THR A 50 9.404 25.557 -11.532 1.00 25.00 C ATOM 708 C THR A 50 10.097 26.377 -10.453 1.00 25.00 C ATOM 709 O THR A 50 9.834 26.212 -9.264 1.00 25.00 O ATOM 710 CB THR A 50 8.340 26.443 -12.227 1.00 25.00 C ATOM 711 OG1 THR A 50 7.283 26.728 -11.308 1.00 25.00 O ATOM 712 CG2 THR A 50 7.735 25.731 -13.428 1.00 25.00 C ATOM 0 H THR A 50 8.186 24.553 -10.152 1.00 25.00 H new ATOM 0 HA THR A 50 10.137 25.226 -12.268 1.00 25.00 H new ATOM 0 HB THR A 50 8.831 27.359 -12.556 1.00 25.00 H new ATOM 0 HG1 THR A 50 6.611 27.290 -11.747 1.00 25.00 H new ATOM 0 HG21 THR A 50 6.991 26.376 -13.897 1.00 25.00 H new ATOM 0 HG22 THR A 50 8.520 25.500 -14.148 1.00 25.00 H new ATOM 0 HG23 THR A 50 7.259 24.806 -13.101 1.00 25.00 H new ATOM 720 N TRP A 51 10.996 27.252 -10.875 1.00 25.00 N ATOM 721 CA TRP A 51 11.758 28.092 -9.957 1.00 25.00 C ATOM 722 C TRP A 51 10.883 29.163 -9.303 1.00 25.00 C ATOM 723 O TRP A 51 10.054 29.790 -9.962 1.00 25.00 O ATOM 724 CB TRP A 51 12.893 28.758 -10.736 1.00 25.00 C ATOM 725 CG TRP A 51 13.848 29.507 -9.870 1.00 25.00 C ATOM 726 CD1 TRP A 51 14.623 29.007 -8.877 1.00 25.00 C ATOM 727 CD2 TRP A 51 14.142 30.918 -9.912 1.00 25.00 C ATOM 728 NE1 TRP A 51 15.379 29.977 -8.290 1.00 25.00 N ATOM 729 CE2 TRP A 51 15.113 31.173 -8.898 1.00 25.00 C ATOM 730 CE3 TRP A 51 13.680 31.996 -10.695 1.00 25.00 C ATOM 731 CZ2 TRP A 51 15.627 32.463 -8.651 1.00 25.00 C ATOM 732 CZ3 TRP A 51 14.192 33.297 -10.449 1.00 25.00 C ATOM 733 CH2 TRP A 51 15.163 33.512 -9.426 1.00 25.00 C ATOM 0 H TRP A 51 11.219 27.402 -11.859 1.00 25.00 H new ATOM 0 HA TRP A 51 12.153 27.464 -9.159 1.00 25.00 H new ATOM 0 HB2 TRP A 51 13.439 27.995 -11.291 1.00 25.00 H new ATOM 0 HB3 TRP A 51 12.467 29.442 -11.470 1.00 25.00 H new ATOM 0 HD1 TRP A 51 14.639 27.967 -8.586 1.00 25.00 H new ATOM 0 HE1 TRP A 51 16.036 29.834 -7.523 1.00 25.00 H new ATOM 0 HE3 TRP A 51 12.947 31.834 -11.471 1.00 25.00 H new ATOM 0 HZ2 TRP A 51 16.363 32.628 -7.878 1.00 25.00 H new ATOM 0 HZ3 TRP A 51 13.844 34.131 -11.041 1.00 25.00 H new ATOM 0 HH2 TRP A 51 15.542 34.509 -9.254 1.00 25.00 H new