USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 8 CYS SG : rot 172:sc= 0.0621 USER MOD Set 1.2: A 11 CYS SG : rot -134:sc= -0.974 USER MOD Set 1.3: A 24 HIS :FLIP no HE2:sc= -9.13! C(o=-16!,f=-13!) USER MOD Set 1.4: A 28 HIS : no HD1:sc= -2.92! C(o=-13!,f=-25!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0148 USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0364) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00963 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.424 -9.199 1.364 1.00 0.00 N ATOM 84 CA SER A 5 7.761 -8.333 2.366 1.00 0.00 C ATOM 85 C SER A 5 7.283 -7.011 1.738 1.00 0.00 C ATOM 86 O SER A 5 7.956 -6.448 0.878 1.00 0.00 O ATOM 87 CB SER A 5 8.762 -8.039 3.487 1.00 0.00 C ATOM 88 OG SER A 5 8.091 -7.546 4.648 1.00 0.00 O ATOM 0 HA SER A 5 6.884 -8.850 2.757 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.312 -8.946 3.737 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.493 -7.307 3.145 1.00 0.00 H new ATOM 0 HG SER A 5 8.747 -7.366 5.353 1.00 0.00 H new ATOM 94 N TYR A 6 6.109 -6.567 2.177 1.00 0.00 N ATOM 95 CA TYR A 6 5.504 -5.289 1.738 1.00 0.00 C ATOM 96 C TYR A 6 5.278 -4.293 2.885 1.00 0.00 C ATOM 97 O TYR A 6 5.066 -4.667 4.039 1.00 0.00 O ATOM 98 CB TYR A 6 4.172 -5.536 1.032 1.00 0.00 C ATOM 99 CG TYR A 6 4.338 -6.088 -0.383 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.490 -5.185 -1.428 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.062 -7.422 -0.652 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.327 -5.603 -2.739 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.904 -7.846 -1.965 1.00 0.00 C ATOM 104 CZ TYR A 6 4.018 -6.930 -3.006 1.00 0.00 C ATOM 105 OH TYR A 6 3.695 -7.292 -4.272 1.00 0.00 O ATOM 0 H TYR A 6 5.538 -7.078 2.851 1.00 0.00 H new ATOM 0 HA TYR A 6 6.225 -4.845 1.052 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.579 -6.236 1.621 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.612 -4.602 0.988 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.736 -4.155 -1.218 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.970 -8.129 0.159 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.440 -4.899 -3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.693 -8.884 -2.177 1.00 0.00 H new ATOM 0 HH TYR A 6 3.506 -8.253 -4.299 1.00 0.00 H new ATOM 115 N THR A 7 5.315 -3.019 2.507 1.00 0.00 N ATOM 116 CA THR A 7 5.155 -1.874 3.430 1.00 0.00 C ATOM 117 C THR A 7 4.321 -0.759 2.776 1.00 0.00 C ATOM 118 O THR A 7 4.410 -0.551 1.566 1.00 0.00 O ATOM 119 CB THR A 7 6.554 -1.398 3.868 1.00 0.00 C ATOM 120 OG1 THR A 7 7.201 -2.483 4.540 1.00 0.00 O ATOM 121 CG2 THR A 7 6.543 -0.193 4.810 1.00 0.00 C ATOM 0 H THR A 7 5.459 -2.737 1.537 1.00 0.00 H new ATOM 0 HA THR A 7 4.604 -2.176 4.320 1.00 0.00 H new ATOM 0 HB THR A 7 7.076 -1.083 2.964 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.095 -2.203 4.827 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.567 0.076 5.069 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.060 0.650 4.316 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.994 -0.445 5.717 1.00 0.00 H new ATOM 129 N CYS A 8 3.475 -0.101 3.575 1.00 0.00 N ATOM 130 CA CYS A 8 2.647 1.003 3.116 1.00 0.00 C ATOM 131 C CYS A 8 3.517 2.260 3.049 1.00 0.00 C ATOM 132 O CYS A 8 4.367 2.477 3.912 1.00 0.00 O ATOM 133 CB CYS A 8 1.423 1.202 4.014 1.00 0.00 C ATOM 134 SG CYS A 8 0.555 2.746 3.550 1.00 0.00 S ATOM 0 H CYS A 8 3.350 -0.325 4.562 1.00 0.00 H new ATOM 0 HA CYS A 8 2.256 0.781 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.748 0.352 3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.731 1.247 5.059 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.573 2.819 4.192 1.00 0.00 H new ATOM 139 N SER A 9 3.325 3.043 1.992 1.00 0.00 N ATOM 140 CA SER A 9 4.009 4.344 1.805 1.00 0.00 C ATOM 141 C SER A 9 3.301 5.557 2.443 1.00 0.00 C ATOM 142 O SER A 9 3.660 6.704 2.189 1.00 0.00 O ATOM 143 CB SER A 9 4.221 4.581 0.305 1.00 0.00 C ATOM 144 OG SER A 9 2.983 4.415 -0.398 1.00 0.00 O ATOM 0 H SER A 9 2.690 2.803 1.231 1.00 0.00 H new ATOM 0 HA SER A 9 4.958 4.268 2.337 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.611 5.585 0.139 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.964 3.883 -0.080 1.00 0.00 H new ATOM 0 HG SER A 9 3.127 4.570 -1.355 1.00 0.00 H new ATOM 150 N PHE A 10 2.343 5.267 3.322 1.00 0.00 N ATOM 151 CA PHE A 10 1.580 6.282 4.082 1.00 0.00 C ATOM 152 C PHE A 10 1.790 6.203 5.604 1.00 0.00 C ATOM 153 O PHE A 10 1.997 7.229 6.251 1.00 0.00 O ATOM 154 CB PHE A 10 0.083 6.128 3.790 1.00 0.00 C ATOM 155 CG PHE A 10 -0.564 7.410 3.272 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.726 8.507 4.112 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.125 7.417 2.002 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.458 9.606 3.681 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.857 8.517 1.571 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.022 9.611 2.411 1.00 0.00 C ATOM 0 H PHE A 10 2.064 4.310 3.536 1.00 0.00 H new ATOM 0 HA PHE A 10 1.955 7.251 3.752 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.058 5.335 3.055 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.428 5.813 4.700 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.284 8.504 5.097 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.992 6.567 1.349 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.589 10.457 4.333 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.297 8.521 0.585 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.590 10.467 2.076 1.00 0.00 H new ATOM 170 N CYS A 11 1.667 4.995 6.165 1.00 0.00 N ATOM 171 CA CYS A 11 1.763 4.791 7.600 1.00 0.00 C ATOM 172 C CYS A 11 3.001 3.938 7.883 1.00 0.00 C ATOM 173 O CYS A 11 3.308 3.647 9.038 1.00 0.00 O ATOM 174 CB CYS A 11 0.490 4.155 8.166 1.00 0.00 C ATOM 175 SG CYS A 11 0.410 2.389 7.695 1.00 0.00 S ATOM 0 H CYS A 11 1.499 4.141 5.634 1.00 0.00 H new ATOM 0 HA CYS A 11 1.865 5.754 8.101 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.477 4.251 9.252 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.387 4.680 7.789 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.782 2.110 7.259 1.00 0.00 H new ATOM 180 N LYS A 12 3.737 3.512 6.850 1.00 0.00 N ATOM 181 CA LYS A 12 4.910 2.612 6.922 1.00 0.00 C ATOM 182 C LYS A 12 4.698 1.249 7.633 1.00 0.00 C ATOM 183 O LYS A 12 5.636 0.620 8.122 1.00 0.00 O ATOM 184 CB LYS A 12 6.122 3.398 7.459 1.00 0.00 C ATOM 185 CG LYS A 12 7.444 2.949 6.823 1.00 0.00 C ATOM 186 CD LYS A 12 7.561 3.344 5.343 1.00 0.00 C ATOM 187 CE LYS A 12 8.098 4.763 5.130 1.00 0.00 C ATOM 188 NZ LYS A 12 9.541 4.828 5.410 1.00 0.00 N ATOM 0 H LYS A 12 3.527 3.795 5.893 1.00 0.00 H new ATOM 0 HA LYS A 12 5.102 2.288 5.899 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.974 4.461 7.269 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.182 3.273 8.540 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.275 3.386 7.377 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.535 1.867 6.913 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.217 2.636 4.837 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.580 3.261 4.874 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.909 5.077 4.104 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.566 5.458 5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.914 5.748 5.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.702 4.717 6.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.029 4.066 4.898 1.00 0.00 H new ATOM 202 N ARG A 13 3.466 0.740 7.569 1.00 0.00 N ATOM 203 CA ARG A 13 3.104 -0.607 8.065 1.00 0.00 C ATOM 204 C ARG A 13 3.759 -1.746 7.267 1.00 0.00 C ATOM 205 O ARG A 13 3.875 -1.647 6.048 1.00 0.00 O ATOM 206 CB ARG A 13 1.593 -0.817 8.015 1.00 0.00 C ATOM 207 CG ARG A 13 0.952 -0.704 9.399 1.00 0.00 C ATOM 208 CD ARG A 13 -0.437 -1.359 9.417 1.00 0.00 C ATOM 209 NE ARG A 13 -0.347 -2.808 9.137 1.00 0.00 N ATOM 210 CZ ARG A 13 0.210 -3.751 9.904 1.00 0.00 C ATOM 211 NH1 ARG A 13 0.640 -3.508 11.135 1.00 0.00 N ATOM 212 NH2 ARG A 13 0.273 -4.999 9.470 1.00 0.00 N ATOM 0 H ARG A 13 2.678 1.249 7.169 1.00 0.00 H new ATOM 0 HA ARG A 13 3.473 -0.643 9.090 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.147 -0.080 7.348 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.377 -1.799 7.595 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.593 -1.181 10.141 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.867 0.346 9.680 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.904 -1.202 10.389 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.077 -0.881 8.675 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.757 -3.124 8.258 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.552 -2.572 11.531 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.059 -4.257 11.686 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.103 -5.240 8.553 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.697 -5.721 10.053 1.00 0.00 H new ATOM 226 N GLU A 14 3.941 -2.879 7.937 1.00 0.00 N ATOM 227 CA GLU A 14 4.647 -4.044 7.357 1.00 0.00 C ATOM 228 C GLU A 14 3.789 -5.323 7.317 1.00 0.00 C ATOM 229 O GLU A 14 3.226 -5.744 8.324 1.00 0.00 O ATOM 230 CB GLU A 14 6.003 -4.259 8.051 1.00 0.00 C ATOM 231 CG GLU A 14 5.970 -4.482 9.573 1.00 0.00 C ATOM 232 CD GLU A 14 5.560 -5.896 10.004 1.00 0.00 C ATOM 233 OE1 GLU A 14 6.022 -6.863 9.356 1.00 0.00 O ATOM 234 OE2 GLU A 14 4.811 -5.982 11.003 1.00 0.00 O ATOM 0 H GLU A 14 3.611 -3.028 8.891 1.00 0.00 H new ATOM 0 HA GLU A 14 4.842 -3.809 6.311 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.488 -5.120 7.591 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.631 -3.392 7.847 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.958 -4.265 9.980 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.278 -3.766 10.017 1.00 0.00 H new ATOM 241 N PHE A 15 3.792 -5.938 6.140 1.00 0.00 N ATOM 242 CA PHE A 15 3.007 -7.151 5.813 1.00 0.00 C ATOM 243 C PHE A 15 3.497 -7.855 4.537 1.00 0.00 C ATOM 244 O PHE A 15 3.520 -7.273 3.461 1.00 0.00 O ATOM 245 CB PHE A 15 1.500 -6.848 5.682 1.00 0.00 C ATOM 246 CG PHE A 15 1.118 -5.460 5.136 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.773 -4.894 4.046 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.419 -4.626 6.000 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.836 -3.517 3.891 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.460 -3.250 5.836 1.00 0.00 C ATOM 251 CZ PHE A 15 1.196 -2.692 4.802 1.00 0.00 C ATOM 0 H PHE A 15 4.353 -5.607 5.355 1.00 0.00 H new ATOM 0 HA PHE A 15 3.162 -7.826 6.654 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.057 -7.603 5.033 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.043 -6.965 6.665 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.238 -5.535 3.312 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.161 -5.053 6.805 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.382 -3.089 3.063 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.083 -2.611 6.516 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.270 -1.619 4.707 1.00 0.00 H new ATOM 261 N ARG A 16 4.049 -9.054 4.694 1.00 0.00 N ATOM 262 CA ARG A 16 4.314 -9.929 3.526 1.00 0.00 C ATOM 263 C ARG A 16 3.012 -10.272 2.776 1.00 0.00 C ATOM 264 O ARG A 16 2.869 -10.000 1.586 1.00 0.00 O ATOM 265 CB ARG A 16 4.977 -11.259 3.905 1.00 0.00 C ATOM 266 CG ARG A 16 6.412 -11.189 4.438 1.00 0.00 C ATOM 267 CD ARG A 16 6.483 -10.841 5.926 1.00 0.00 C ATOM 268 NE ARG A 16 7.513 -11.697 6.540 1.00 0.00 N ATOM 269 CZ ARG A 16 8.700 -11.321 7.013 1.00 0.00 C ATOM 270 NH1 ARG A 16 9.070 -10.048 7.081 1.00 0.00 N ATOM 271 NH2 ARG A 16 9.528 -12.235 7.498 1.00 0.00 N ATOM 0 H ARG A 16 4.322 -9.448 5.594 1.00 0.00 H new ATOM 0 HA ARG A 16 4.993 -9.355 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.358 -11.744 4.659 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.972 -11.904 3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.902 -12.148 4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.968 -10.444 3.870 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.731 -9.788 6.061 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.517 -11.004 6.403 1.00 0.00 H new ATOM 0 HE ARG A 16 7.292 -12.690 6.611 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.436 -9.315 6.764 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.989 -9.803 7.450 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.254 -13.218 7.507 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.439 -11.956 7.862 1.00 0.00 H new ATOM 285 N SER A 17 2.006 -10.659 3.556 1.00 0.00 N ATOM 286 CA SER A 17 0.715 -11.182 3.067 1.00 0.00 C ATOM 287 C SER A 17 -0.158 -10.140 2.356 1.00 0.00 C ATOM 288 O SER A 17 -0.688 -9.205 2.959 1.00 0.00 O ATOM 289 CB SER A 17 -0.054 -11.842 4.221 1.00 0.00 C ATOM 290 OG SER A 17 -0.116 -10.967 5.354 1.00 0.00 O ATOM 0 H SER A 17 2.059 -10.620 4.574 1.00 0.00 H new ATOM 0 HA SER A 17 0.955 -11.924 2.306 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.063 -12.095 3.895 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.433 -12.776 4.502 1.00 0.00 H new ATOM 0 HG SER A 17 -0.611 -11.404 6.078 1.00 0.00 H new ATOM 296 N ALA A 18 -0.380 -10.410 1.070 1.00 0.00 N ATOM 297 CA ALA A 18 -1.294 -9.632 0.203 1.00 0.00 C ATOM 298 C ALA A 18 -2.676 -9.327 0.815 1.00 0.00 C ATOM 299 O ALA A 18 -3.154 -8.196 0.715 1.00 0.00 O ATOM 300 CB ALA A 18 -1.461 -10.367 -1.130 1.00 0.00 C ATOM 0 H ALA A 18 0.072 -11.185 0.585 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.826 -8.657 0.068 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.133 -9.801 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.490 -10.466 -1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.879 -11.357 -0.950 1.00 0.00 H new ATOM 306 N GLN A 19 -3.207 -10.275 1.595 1.00 0.00 N ATOM 307 CA GLN A 19 -4.461 -10.111 2.367 1.00 0.00 C ATOM 308 C GLN A 19 -4.455 -8.883 3.298 1.00 0.00 C ATOM 309 O GLN A 19 -5.325 -8.021 3.175 1.00 0.00 O ATOM 310 CB GLN A 19 -4.755 -11.376 3.187 1.00 0.00 C ATOM 311 CG GLN A 19 -5.239 -12.544 2.318 1.00 0.00 C ATOM 312 CD GLN A 19 -5.436 -13.829 3.130 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.618 -14.229 3.945 1.00 0.00 O ATOM 314 NE2 GLN A 19 -6.497 -14.555 2.845 1.00 0.00 N ATOM 0 H GLN A 19 -2.778 -11.193 1.715 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.248 -9.947 1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.854 -11.675 3.722 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.511 -11.150 3.939 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.179 -12.272 1.838 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.516 -12.726 1.523 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.178 -14.218 2.164 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.638 -15.454 3.305 1.00 0.00 H new ATOM 323 N ALA A 20 -3.322 -8.679 3.975 1.00 0.00 N ATOM 324 CA ALA A 20 -3.119 -7.551 4.907 1.00 0.00 C ATOM 325 C ALA A 20 -2.530 -6.287 4.247 1.00 0.00 C ATOM 326 O ALA A 20 -2.390 -5.259 4.903 1.00 0.00 O ATOM 327 CB ALA A 20 -2.222 -8.026 6.054 1.00 0.00 C ATOM 0 H ALA A 20 -2.511 -9.292 3.896 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.101 -7.250 5.273 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.061 -7.206 6.753 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.703 -8.855 6.572 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.263 -8.355 5.654 1.00 0.00 H new ATOM 333 N LEU A 21 -2.356 -6.336 2.925 1.00 0.00 N ATOM 334 CA LEU A 21 -1.834 -5.221 2.111 1.00 0.00 C ATOM 335 C LEU A 21 -2.997 -4.523 1.377 1.00 0.00 C ATOM 336 O LEU A 21 -3.279 -3.354 1.639 1.00 0.00 O ATOM 337 CB LEU A 21 -0.842 -5.786 1.083 1.00 0.00 C ATOM 338 CG LEU A 21 0.293 -4.876 0.581 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.846 -5.502 -0.699 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.076 -3.409 0.330 1.00 0.00 C ATOM 0 H LEU A 21 -2.576 -7.165 2.373 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.334 -4.496 2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.386 -6.676 1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.414 -6.112 0.214 1.00 0.00 H new ATOM 0 HG LEU A 21 1.027 -4.823 1.385 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.655 -4.883 -1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.225 -6.501 -0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.053 -5.569 -1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.803 -2.868 -0.020 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.860 -3.355 -0.425 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.433 -2.960 1.257 1.00 0.00 H new ATOM 352 N GLY A 22 -3.739 -5.298 0.566 1.00 0.00 N ATOM 353 CA GLY A 22 -4.894 -4.799 -0.215 1.00 0.00 C ATOM 354 C GLY A 22 -5.956 -4.138 0.681 1.00 0.00 C ATOM 355 O GLY A 22 -6.258 -2.954 0.530 1.00 0.00 O ATOM 0 H GLY A 22 -3.557 -6.292 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.546 -4.079 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.346 -5.626 -0.762 1.00 0.00 H new ATOM 359 N GLY A 23 -6.338 -4.885 1.727 1.00 0.00 N ATOM 360 CA GLY A 23 -7.241 -4.387 2.786 1.00 0.00 C ATOM 361 C GLY A 23 -6.703 -3.147 3.524 1.00 0.00 C ATOM 362 O GLY A 23 -7.472 -2.251 3.868 1.00 0.00 O ATOM 0 H GLY A 23 -6.033 -5.848 1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.207 -4.145 2.343 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.413 -5.184 3.510 1.00 0.00 H new ATOM 366 N HIS A 24 -5.376 -3.039 3.634 1.00 0.00 N ATOM 367 CA HIS A 24 -4.758 -1.985 4.419 1.00 0.00 C ATOM 368 C HIS A 24 -4.897 -0.648 3.685 1.00 0.00 C ATOM 369 O HIS A 24 -5.064 0.394 4.314 1.00 0.00 O ATOM 370 CB HIS A 24 -3.303 -2.333 4.744 1.00 0.00 C ATOM 371 CG HIS A 24 -2.476 -1.153 5.197 1.00 0.00 C ATOM 372 ND1 HIS A 24 -1.330 -0.620 4.687 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 -2.807 -0.385 6.300 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 -0.980 0.419 5.436 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 -1.895 0.566 6.437 1.00 0.00 N flip ATOM 0 H HIS A 24 -4.714 -3.673 3.186 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.272 -1.890 5.375 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.288 -3.095 5.523 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.839 -2.771 3.860 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -0.826 -0.962 3.868 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.664 -0.536 6.940 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.114 1.045 5.279 1.00 0.00 H new ATOM 383 N MET A 25 -4.698 -0.689 2.367 1.00 0.00 N ATOM 384 CA MET A 25 -4.905 0.479 1.493 1.00 0.00 C ATOM 385 C MET A 25 -6.350 1.007 1.529 1.00 0.00 C ATOM 386 O MET A 25 -6.554 2.216 1.576 1.00 0.00 O ATOM 387 CB MET A 25 -4.487 0.154 0.057 1.00 0.00 C ATOM 388 CG MET A 25 -3.520 1.223 -0.464 1.00 0.00 C ATOM 389 SD MET A 25 -4.230 2.911 -0.520 1.00 0.00 S ATOM 390 CE MET A 25 -2.763 3.866 -0.197 1.00 0.00 C ATOM 0 H MET A 25 -4.390 -1.526 1.872 1.00 0.00 H new ATOM 0 HA MET A 25 -4.272 1.277 1.881 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.012 -0.826 0.021 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.367 0.105 -0.584 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.633 1.235 0.169 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.193 0.945 -1.466 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.013 4.927 -0.195 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.354 3.588 0.774 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.023 3.669 -0.972 1.00 0.00 H new ATOM 400 N ASN A 26 -7.311 0.093 1.689 1.00 0.00 N ATOM 401 CA ASN A 26 -8.740 0.429 1.861 1.00 0.00 C ATOM 402 C ASN A 26 -8.994 1.355 3.070 1.00 0.00 C ATOM 403 O ASN A 26 -9.671 2.373 2.928 1.00 0.00 O ATOM 404 CB ASN A 26 -9.543 -0.874 1.967 1.00 0.00 C ATOM 405 CG ASN A 26 -11.055 -0.656 2.078 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.620 -0.526 3.153 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.738 -0.645 0.956 1.00 0.00 N ATOM 0 H ASN A 26 -7.125 -0.910 1.704 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.070 0.994 0.989 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.337 -1.490 1.092 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.200 -1.432 2.838 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.751 -0.527 0.977 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.255 -0.754 0.064 1.00 0.00 H new ATOM 414 N VAL A 27 -8.327 1.084 4.197 1.00 0.00 N ATOM 415 CA VAL A 27 -8.413 1.967 5.383 1.00 0.00 C ATOM 416 C VAL A 27 -7.867 3.391 5.128 1.00 0.00 C ATOM 417 O VAL A 27 -8.393 4.349 5.697 1.00 0.00 O ATOM 418 CB VAL A 27 -7.871 1.295 6.664 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.351 1.361 6.858 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.601 1.834 7.897 1.00 0.00 C ATOM 0 H VAL A 27 -7.725 0.270 4.321 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.475 2.121 5.573 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.080 0.233 6.533 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.081 0.859 7.787 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.856 0.868 6.022 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.035 2.403 6.903 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.209 1.351 8.792 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.448 2.911 7.969 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.667 1.624 7.809 1.00 0.00 H new ATOM 430 N HIS A 28 -6.931 3.527 4.180 1.00 0.00 N ATOM 431 CA HIS A 28 -6.393 4.818 3.787 1.00 0.00 C ATOM 432 C HIS A 28 -7.341 5.489 2.794 1.00 0.00 C ATOM 433 O HIS A 28 -6.949 5.799 1.669 1.00 0.00 O ATOM 434 CB HIS A 28 -4.970 4.673 3.245 1.00 0.00 C ATOM 435 CG HIS A 28 -3.984 4.120 4.246 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.520 4.853 5.325 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.377 2.900 4.320 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.675 4.097 6.011 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.588 2.888 5.387 1.00 0.00 N ATOM 0 H HIS A 28 -6.531 2.740 3.669 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.321 5.466 4.660 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.990 4.021 2.372 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.620 5.648 2.907 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.515 2.083 3.628 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.148 4.388 6.907 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.011 2.103 5.690 1.00 0.00 H new