USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 199 hydrogens (3 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 Single : A 120 SER OG : rot 180:sc= 0 USER MOD Single : A 122 GLN : amide:sc= -0.3 X(o=-0.3,f=-0.045) USER MOD Single : A 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 17.512 2.236 0.178 1.00 1.83 C HETATM 2 O ACE A 119 17.338 1.070 0.537 1.00 2.58 O HETATM 3 CH3 ACE A 119 18.712 3.011 0.650 1.00 2.30 C HETATM 0 H1 ACE A 119 19.306 3.321 -0.210 1.00 2.30 H new HETATM 0 H2 ACE A 119 18.383 3.893 1.200 1.00 2.30 H new HETATM 0 H3 ACE A 119 19.318 2.382 1.302 1.00 2.30 H new ATOM 7 N SER A 120 16.676 2.887 -0.631 1.00 0.79 N ATOM 8 CA SER A 120 15.464 2.279 -1.177 1.00 0.48 C ATOM 9 C SER A 120 14.498 1.888 -0.061 1.00 0.38 C ATOM 10 O SER A 120 13.799 0.875 -0.147 1.00 0.44 O ATOM 11 CB SER A 120 15.815 1.060 -2.033 1.00 0.83 C ATOM 12 OG SER A 120 16.713 1.411 -3.077 1.00 1.27 O ATOM 0 H SER A 120 16.821 3.852 -0.926 1.00 0.79 H new ATOM 0 HA SER A 120 14.970 3.017 -1.809 1.00 0.48 H new ATOM 0 HB2 SER A 120 16.264 0.289 -1.407 1.00 0.83 H new ATOM 0 HB3 SER A 120 14.905 0.636 -2.458 1.00 0.83 H new ATOM 0 HG SER A 120 16.923 0.615 -3.609 1.00 1.27 H new ATOM 18 N ARG A 121 14.462 2.699 0.988 1.00 0.38 N ATOM 19 CA ARG A 121 13.555 2.466 2.104 1.00 0.33 C ATOM 20 C ARG A 121 12.212 3.100 1.804 1.00 0.25 C ATOM 21 O ARG A 121 11.180 2.701 2.343 1.00 0.26 O ATOM 22 CB ARG A 121 14.159 3.016 3.405 1.00 0.41 C ATOM 23 CG ARG A 121 14.188 4.537 3.522 1.00 1.22 C ATOM 24 CD ARG A 121 12.884 5.085 4.080 1.00 2.04 C ATOM 25 NE ARG A 121 12.942 6.529 4.299 1.00 3.05 N ATOM 26 CZ ARG A 121 12.057 7.215 5.023 1.00 3.89 C ATOM 27 NH1 ARG A 121 11.064 6.584 5.641 1.00 3.88 N ATOM 28 NH2 ARG A 121 12.178 8.531 5.142 1.00 4.83 N ATOM 0 H ARG A 121 15.051 3.525 1.089 1.00 0.38 H new ATOM 0 HA ARG A 121 13.407 1.394 2.238 1.00 0.33 H new ATOM 0 HB2 ARG A 121 13.594 2.615 4.246 1.00 0.41 H new ATOM 0 HB3 ARG A 121 15.179 2.642 3.499 1.00 0.41 H new ATOM 0 HG2 ARG A 121 15.014 4.836 4.167 1.00 1.22 H new ATOM 0 HG3 ARG A 121 14.376 4.974 2.541 1.00 1.22 H new ATOM 0 HD2 ARG A 121 12.071 4.856 3.391 1.00 2.04 H new ATOM 0 HD3 ARG A 121 12.655 4.585 5.021 1.00 2.04 H new ATOM 0 HE ARG A 121 13.710 7.046 3.870 1.00 3.05 H new ATOM 0 HH11 ARG A 121 10.977 5.571 5.563 1.00 3.88 H new ATOM 0 HH12 ARG A 121 10.389 7.113 6.194 1.00 3.88 H new ATOM 0 HH21 ARG A 121 12.947 9.016 4.680 1.00 4.83 H new ATOM 0 HH22 ARG A 121 11.502 9.057 5.695 1.00 4.83 H new ATOM 42 N GLN A 122 12.245 4.098 0.937 1.00 0.25 N ATOM 43 CA GLN A 122 11.036 4.765 0.491 1.00 0.22 C ATOM 44 C GLN A 122 10.126 3.764 -0.205 1.00 0.13 C ATOM 45 O GLN A 122 8.989 3.558 0.210 1.00 0.11 O ATOM 46 CB GLN A 122 11.378 5.918 -0.454 1.00 0.28 C ATOM 47 CG GLN A 122 10.168 6.719 -0.907 1.00 0.33 C ATOM 48 CD GLN A 122 9.495 7.461 0.232 1.00 1.07 C ATOM 49 OE1 GLN A 122 9.848 8.599 0.538 1.00 2.08 O ATOM 50 NE2 GLN A 122 8.513 6.831 0.856 1.00 1.48 N ATOM 0 H GLN A 122 13.103 4.465 0.526 1.00 0.25 H new ATOM 0 HA GLN A 122 10.518 5.176 1.358 1.00 0.22 H new ATOM 0 HB2 GLN A 122 12.080 6.587 0.044 1.00 0.28 H new ATOM 0 HB3 GLN A 122 11.886 5.518 -1.331 1.00 0.28 H new ATOM 0 HG2 GLN A 122 10.476 7.435 -1.669 1.00 0.33 H new ATOM 0 HG3 GLN A 122 9.447 6.047 -1.373 1.00 0.33 H new ATOM 0 HE21 GLN A 122 8.251 5.887 0.572 1.00 1.48 H new ATOM 0 HE22 GLN A 122 8.018 7.289 1.621 1.00 1.48 H new ATOM 59 N VAL A 123 10.651 3.118 -1.242 1.00 0.12 N ATOM 60 CA VAL A 123 9.888 2.131 -1.997 1.00 0.08 C ATOM 61 C VAL A 123 9.419 0.991 -1.095 1.00 0.05 C ATOM 62 O VAL A 123 8.339 0.450 -1.289 1.00 0.05 O ATOM 63 CB VAL A 123 10.701 1.557 -3.181 1.00 0.13 C ATOM 64 CG1 VAL A 123 11.965 0.865 -2.699 1.00 0.16 C ATOM 65 CG2 VAL A 123 9.847 0.598 -3.990 1.00 0.14 C ATOM 0 H VAL A 123 11.603 3.261 -1.579 1.00 0.12 H new ATOM 0 HA VAL A 123 9.017 2.648 -2.399 1.00 0.08 H new ATOM 0 HB VAL A 123 10.999 2.389 -3.819 1.00 0.13 H new ATOM 0 HG11 VAL A 123 12.514 0.473 -3.555 1.00 0.16 H new ATOM 0 HG12 VAL A 123 12.590 1.580 -2.164 1.00 0.16 H new ATOM 0 HG13 VAL A 123 11.699 0.045 -2.032 1.00 0.16 H new ATOM 0 HG21 VAL A 123 10.432 0.202 -4.820 1.00 0.14 H new ATOM 0 HG22 VAL A 123 9.519 -0.223 -3.353 1.00 0.14 H new ATOM 0 HG23 VAL A 123 8.976 1.126 -4.379 1.00 0.14 H new ATOM 75 N GLU A 124 10.231 0.652 -0.106 1.00 0.07 N ATOM 76 CA GLU A 124 9.899 -0.399 0.847 1.00 0.08 C ATOM 77 C GLU A 124 8.552 -0.137 1.516 1.00 0.05 C ATOM 78 O GLU A 124 7.743 -1.046 1.673 1.00 0.09 O ATOM 79 CB GLU A 124 10.988 -0.516 1.912 1.00 0.14 C ATOM 80 CG GLU A 124 10.700 -1.584 2.955 1.00 1.00 C ATOM 81 CD GLU A 124 11.765 -1.658 4.023 1.00 1.33 C ATOM 82 OE1 GLU A 124 12.767 -2.378 3.816 1.00 1.43 O ATOM 83 OE2 GLU A 124 11.608 -1.002 5.073 1.00 2.28 O ATOM 0 H GLU A 124 11.135 1.094 0.060 1.00 0.07 H new ATOM 0 HA GLU A 124 9.832 -1.336 0.294 1.00 0.08 H new ATOM 0 HB2 GLU A 124 11.938 -0.739 1.427 1.00 0.14 H new ATOM 0 HB3 GLU A 124 11.103 0.446 2.410 1.00 0.14 H new ATOM 0 HG2 GLU A 124 9.737 -1.379 3.422 1.00 1.00 H new ATOM 0 HG3 GLU A 124 10.617 -2.553 2.463 1.00 1.00 H new ATOM 90 N LEU A 125 8.305 1.102 1.900 1.00 0.03 N ATOM 91 CA LEU A 125 7.055 1.434 2.567 1.00 0.05 C ATOM 92 C LEU A 125 5.971 1.765 1.541 1.00 0.05 C ATOM 93 O LEU A 125 4.786 1.611 1.808 1.00 0.09 O ATOM 94 CB LEU A 125 7.267 2.589 3.553 1.00 0.07 C ATOM 95 CG LEU A 125 7.552 3.954 2.925 1.00 0.06 C ATOM 96 CD1 LEU A 125 6.257 4.725 2.717 1.00 0.13 C ATOM 97 CD2 LEU A 125 8.521 4.750 3.787 1.00 0.09 C ATOM 0 H LEU A 125 8.942 1.887 1.765 1.00 0.03 H new ATOM 0 HA LEU A 125 6.718 0.567 3.136 1.00 0.05 H new ATOM 0 HB2 LEU A 125 6.379 2.676 4.179 1.00 0.07 H new ATOM 0 HB3 LEU A 125 8.097 2.332 4.212 1.00 0.07 H new ATOM 0 HG LEU A 125 8.016 3.795 1.952 1.00 0.06 H new ATOM 0 HD11 LEU A 125 6.478 5.694 2.269 1.00 0.13 H new ATOM 0 HD12 LEU A 125 5.600 4.161 2.055 1.00 0.13 H new ATOM 0 HD13 LEU A 125 5.764 4.873 3.678 1.00 0.13 H new ATOM 0 HD21 LEU A 125 8.711 5.718 3.323 1.00 0.09 H new ATOM 0 HD22 LEU A 125 8.089 4.901 4.776 1.00 0.09 H new ATOM 0 HD23 LEU A 125 9.459 4.203 3.881 1.00 0.09 H new ATOM 109 N GLU A 126 6.384 2.209 0.361 1.00 0.04 N ATOM 110 CA GLU A 126 5.441 2.535 -0.705 1.00 0.05 C ATOM 111 C GLU A 126 4.844 1.272 -1.289 1.00 0.04 C ATOM 112 O GLU A 126 3.645 1.195 -1.559 1.00 0.05 O ATOM 113 CB GLU A 126 6.147 3.309 -1.804 1.00 0.06 C ATOM 114 CG GLU A 126 6.691 4.643 -1.350 1.00 0.13 C ATOM 115 CD GLU A 126 5.654 5.743 -1.386 1.00 0.47 C ATOM 116 OE1 GLU A 126 4.955 5.871 -2.412 1.00 0.81 O ATOM 117 OE2 GLU A 126 5.549 6.505 -0.406 1.00 0.74 O ATOM 0 H GLU A 126 7.364 2.352 0.116 1.00 0.04 H new ATOM 0 HA GLU A 126 4.643 3.145 -0.282 1.00 0.05 H new ATOM 0 HB2 GLU A 126 6.967 2.705 -2.193 1.00 0.06 H new ATOM 0 HB3 GLU A 126 5.451 3.471 -2.627 1.00 0.06 H new ATOM 0 HG2 GLU A 126 7.076 4.546 -0.335 1.00 0.13 H new ATOM 0 HG3 GLU A 126 7.532 4.922 -1.985 1.00 0.13 H new ATOM 124 N ARG A 127 5.705 0.287 -1.481 1.00 0.03 N ATOM 125 CA ARG A 127 5.302 -0.997 -2.030 1.00 0.04 C ATOM 126 C ARG A 127 4.213 -1.623 -1.172 1.00 0.03 C ATOM 127 O ARG A 127 3.268 -2.214 -1.694 1.00 0.05 O ATOM 128 CB ARG A 127 6.504 -1.946 -2.135 1.00 0.04 C ATOM 129 CG ARG A 127 7.040 -2.421 -0.795 1.00 0.06 C ATOM 130 CD ARG A 127 8.001 -3.586 -0.956 1.00 0.12 C ATOM 131 NE ARG A 127 7.325 -4.781 -1.456 1.00 1.21 N ATOM 132 CZ ARG A 127 7.953 -5.877 -1.875 1.00 1.61 C ATOM 133 NH1 ARG A 127 9.279 -5.931 -1.872 1.00 1.38 N ATOM 134 NH2 ARG A 127 7.253 -6.925 -2.294 1.00 2.65 N ATOM 0 H ARG A 127 6.699 0.354 -1.262 1.00 0.03 H new ATOM 0 HA ARG A 127 4.907 -0.829 -3.032 1.00 0.04 H new ATOM 0 HB2 ARG A 127 6.216 -2.815 -2.727 1.00 0.04 H new ATOM 0 HB3 ARG A 127 7.305 -1.442 -2.676 1.00 0.04 H new ATOM 0 HG2 ARG A 127 7.548 -1.597 -0.293 1.00 0.06 H new ATOM 0 HG3 ARG A 127 6.209 -2.720 -0.156 1.00 0.06 H new ATOM 0 HD2 ARG A 127 8.800 -3.306 -1.643 1.00 0.12 H new ATOM 0 HD3 ARG A 127 8.468 -3.807 0.004 1.00 0.12 H new ATOM 0 HE ARG A 127 6.305 -4.775 -1.486 1.00 1.21 H new ATOM 0 HH11 ARG A 127 9.821 -5.130 -1.548 1.00 1.38 H new ATOM 0 HH12 ARG A 127 9.756 -6.773 -2.194 1.00 1.38 H new ATOM 0 HH21 ARG A 127 6.234 -6.890 -2.295 1.00 2.65 H new ATOM 0 HH22 ARG A 127 7.735 -7.765 -2.615 1.00 2.65 H new ATOM 148 N GLU A 128 4.334 -1.472 0.142 1.00 0.03 N ATOM 149 CA GLU A 128 3.350 -2.024 1.048 1.00 0.03 C ATOM 150 C GLU A 128 2.105 -1.152 1.082 1.00 0.04 C ATOM 151 O GLU A 128 0.998 -1.675 1.130 1.00 0.07 O ATOM 152 CB GLU A 128 3.931 -2.231 2.446 1.00 0.07 C ATOM 153 CG GLU A 128 4.487 -0.991 3.103 1.00 0.09 C ATOM 154 CD GLU A 128 5.042 -1.287 4.478 1.00 0.24 C ATOM 155 OE1 GLU A 128 6.198 -1.741 4.573 1.00 0.39 O ATOM 156 OE2 GLU A 128 4.316 -1.093 5.476 1.00 0.42 O ATOM 0 H GLU A 128 5.100 -0.975 0.595 1.00 0.03 H new ATOM 0 HA GLU A 128 3.061 -3.006 0.675 1.00 0.03 H new ATOM 0 HB2 GLU A 128 3.153 -2.644 3.088 1.00 0.07 H new ATOM 0 HB3 GLU A 128 4.724 -2.977 2.385 1.00 0.07 H new ATOM 0 HG2 GLU A 128 5.273 -0.569 2.477 1.00 0.09 H new ATOM 0 HG3 GLU A 128 3.703 -0.238 3.182 1.00 0.09 H new ATOM 163 N LEU A 129 2.283 0.173 1.033 1.00 0.03 N ATOM 164 CA LEU A 129 1.147 1.088 0.913 1.00 0.05 C ATOM 165 C LEU A 129 0.252 0.657 -0.239 1.00 0.06 C ATOM 166 O LEU A 129 -0.953 0.466 -0.069 1.00 0.09 O ATOM 167 CB LEU A 129 1.620 2.524 0.671 1.00 0.06 C ATOM 168 CG LEU A 129 2.371 3.184 1.825 1.00 0.09 C ATOM 169 CD1 LEU A 129 2.916 4.530 1.386 1.00 0.11 C ATOM 170 CD2 LEU A 129 1.463 3.343 3.036 1.00 0.14 C ATOM 0 H LEU A 129 3.194 0.630 1.074 1.00 0.03 H new ATOM 0 HA LEU A 129 0.589 1.055 1.849 1.00 0.05 H new ATOM 0 HB2 LEU A 129 2.266 2.530 -0.207 1.00 0.06 H new ATOM 0 HB3 LEU A 129 0.751 3.136 0.432 1.00 0.06 H new ATOM 0 HG LEU A 129 3.206 2.544 2.111 1.00 0.09 H new ATOM 0 HD11 LEU A 129 3.450 4.994 2.215 1.00 0.11 H new ATOM 0 HD12 LEU A 129 3.598 4.390 0.547 1.00 0.11 H new ATOM 0 HD13 LEU A 129 2.092 5.174 1.080 1.00 0.11 H new ATOM 0 HD21 LEU A 129 2.017 3.815 3.847 1.00 0.14 H new ATOM 0 HD22 LEU A 129 0.608 3.965 2.771 1.00 0.14 H new ATOM 0 HD23 LEU A 129 1.112 2.363 3.359 1.00 0.14 H new ATOM 182 N ALA A 130 0.865 0.471 -1.401 1.00 0.07 N ATOM 183 CA ALA A 130 0.153 0.055 -2.601 1.00 0.11 C ATOM 184 C ALA A 130 -0.464 -1.331 -2.433 1.00 0.14 C ATOM 185 O ALA A 130 -1.453 -1.662 -3.082 1.00 0.19 O ATOM 186 CB ALA A 130 1.100 0.066 -3.789 1.00 0.13 C ATOM 0 H ALA A 130 1.867 0.604 -1.537 1.00 0.07 H new ATOM 0 HA ALA A 130 -0.659 0.761 -2.776 1.00 0.11 H new ATOM 0 HB1 ALA A 130 0.563 -0.246 -4.685 1.00 0.13 H new ATOM 0 HB2 ALA A 130 1.492 1.073 -3.933 1.00 0.13 H new ATOM 0 HB3 ALA A 130 1.925 -0.621 -3.603 1.00 0.13 H new ATOM 192 N GLU A 131 0.114 -2.127 -1.545 1.00 0.14 N ATOM 193 CA GLU A 131 -0.339 -3.482 -1.317 1.00 0.18 C ATOM 194 C GLU A 131 -1.643 -3.468 -0.516 1.00 0.22 C ATOM 195 O GLU A 131 -2.590 -4.173 -0.857 1.00 0.26 O ATOM 196 CB GLU A 131 0.781 -4.264 -0.611 1.00 0.17 C ATOM 197 CG GLU A 131 0.350 -5.018 0.629 1.00 0.23 C ATOM 198 CD GLU A 131 -0.171 -6.409 0.327 1.00 0.35 C ATOM 199 OE1 GLU A 131 0.616 -7.247 -0.166 1.00 0.55 O ATOM 200 OE2 GLU A 131 -1.358 -6.681 0.599 1.00 0.56 O ATOM 0 H GLU A 131 0.907 -1.849 -0.967 1.00 0.14 H new ATOM 0 HA GLU A 131 -0.556 -3.982 -2.261 1.00 0.18 H new ATOM 0 HB2 GLU A 131 1.210 -4.973 -1.319 1.00 0.17 H new ATOM 0 HB3 GLU A 131 1.573 -3.567 -0.337 1.00 0.17 H new ATOM 0 HG2 GLU A 131 1.195 -5.093 1.313 1.00 0.23 H new ATOM 0 HG3 GLU A 131 -0.426 -4.449 1.142 1.00 0.23 H new ATOM 207 N LEU A 132 -1.704 -2.634 0.521 1.00 0.21 N ATOM 208 CA LEU A 132 -2.926 -2.489 1.313 1.00 0.25 C ATOM 209 C LEU A 132 -4.010 -1.848 0.467 1.00 0.29 C ATOM 210 O LEU A 132 -5.180 -2.214 0.544 1.00 0.35 O ATOM 211 CB LEU A 132 -2.684 -1.623 2.541 1.00 0.25 C ATOM 212 CG LEU A 132 -1.470 -2.004 3.369 1.00 0.23 C ATOM 213 CD1 LEU A 132 -0.529 -0.826 3.433 1.00 0.19 C ATOM 214 CD2 LEU A 132 -1.881 -2.448 4.763 1.00 0.32 C ATOM 0 H LEU A 132 -0.927 -2.051 0.832 1.00 0.21 H new ATOM 0 HA LEU A 132 -3.237 -3.482 1.638 1.00 0.25 H new ATOM 0 HB2 LEU A 132 -2.575 -0.587 2.220 1.00 0.25 H new ATOM 0 HB3 LEU A 132 -3.567 -1.668 3.178 1.00 0.25 H new ATOM 0 HG LEU A 132 -0.962 -2.845 2.898 1.00 0.23 H new ATOM 0 HD11 LEU A 132 0.346 -1.091 4.026 1.00 0.19 H new ATOM 0 HD12 LEU A 132 -0.216 -0.556 2.425 1.00 0.19 H new ATOM 0 HD13 LEU A 132 -1.037 0.021 3.894 1.00 0.19 H new ATOM 0 HD21 LEU A 132 -0.993 -2.716 5.336 1.00 0.32 H new ATOM 0 HD22 LEU A 132 -2.405 -1.634 5.264 1.00 0.32 H new ATOM 0 HD23 LEU A 132 -2.540 -3.313 4.690 1.00 0.32 H new ATOM 226 N ARG A 133 -3.597 -0.877 -0.335 1.00 0.28 N ATOM 227 CA ARG A 133 -4.478 -0.206 -1.269 1.00 0.34 C ATOM 228 C ARG A 133 -5.039 -1.188 -2.291 1.00 0.40 C ATOM 229 O ARG A 133 -6.159 -1.030 -2.776 1.00 0.47 O ATOM 230 CB ARG A 133 -3.706 0.909 -1.961 1.00 0.31 C ATOM 231 CG ARG A 133 -3.294 2.022 -1.020 1.00 0.29 C ATOM 232 CD ARG A 133 -2.624 3.165 -1.764 1.00 1.03 C ATOM 233 NE ARG A 133 -2.106 4.183 -0.852 1.00 1.74 N ATOM 234 CZ ARG A 133 -1.077 4.980 -1.131 1.00 2.61 C ATOM 235 NH1 ARG A 133 -0.470 4.901 -2.308 1.00 3.04 N ATOM 236 NH2 ARG A 133 -0.664 5.868 -0.234 1.00 3.48 N ATOM 0 H ARG A 133 -2.637 -0.534 -0.353 1.00 0.28 H new ATOM 0 HA ARG A 133 -5.323 0.218 -0.726 1.00 0.34 H new ATOM 0 HB2 ARG A 133 -2.816 0.489 -2.429 1.00 0.31 H new ATOM 0 HB3 ARG A 133 -4.320 1.326 -2.760 1.00 0.31 H new ATOM 0 HG2 ARG A 133 -4.171 2.396 -0.492 1.00 0.29 H new ATOM 0 HG3 ARG A 133 -2.612 1.628 -0.267 1.00 0.29 H new ATOM 0 HD2 ARG A 133 -1.808 2.773 -2.371 1.00 1.03 H new ATOM 0 HD3 ARG A 133 -3.340 3.621 -2.448 1.00 1.03 H new ATOM 0 HE ARG A 133 -2.561 4.289 0.055 1.00 1.74 H new ATOM 0 HH11 ARG A 133 -0.791 4.228 -3.003 1.00 3.04 H new ATOM 0 HH12 ARG A 133 0.318 5.514 -2.518 1.00 3.04 H new ATOM 0 HH21 ARG A 133 -1.135 5.939 0.668 1.00 3.48 H new ATOM 0 HH22 ARG A 133 0.124 6.479 -0.447 1.00 3.48 H new ATOM 250 N ALA A 134 -4.250 -2.201 -2.609 1.00 0.41 N ATOM 251 CA ALA A 134 -4.677 -3.266 -3.505 1.00 0.49 C ATOM 252 C ALA A 134 -5.632 -4.215 -2.794 1.00 0.60 C ATOM 253 O ALA A 134 -6.426 -4.914 -3.426 1.00 0.80 O ATOM 254 CB ALA A 134 -3.470 -4.034 -4.007 1.00 0.47 C ATOM 0 H ALA A 134 -3.299 -2.309 -2.256 1.00 0.41 H new ATOM 0 HA ALA A 134 -5.197 -2.817 -4.351 1.00 0.49 H new ATOM 0 HB1 ALA A 134 -3.797 -4.829 -4.677 1.00 0.47 H new ATOM 0 HB2 ALA A 134 -2.806 -3.357 -4.545 1.00 0.47 H new ATOM 0 HB3 ALA A 134 -2.938 -4.469 -3.161 1.00 0.47 H new ATOM 260 N ARG A 135 -5.536 -4.243 -1.476 1.00 0.53 N ATOM 261 CA ARG A 135 -6.371 -5.102 -0.662 1.00 0.63 C ATOM 262 C ARG A 135 -7.666 -4.399 -0.290 1.00 0.85 C ATOM 263 O ARG A 135 -7.799 -3.185 -0.433 1.00 0.93 O ATOM 264 CB ARG A 135 -5.641 -5.495 0.620 1.00 0.61 C ATOM 265 CG ARG A 135 -4.366 -6.271 0.389 1.00 0.73 C ATOM 266 CD ARG A 135 -4.628 -7.624 -0.243 1.00 1.15 C ATOM 267 NE ARG A 135 -5.473 -8.468 0.600 1.00 1.91 N ATOM 268 CZ ARG A 135 -6.379 -9.324 0.131 1.00 2.55 C ATOM 269 NH1 ARG A 135 -6.564 -9.462 -1.178 1.00 2.67 N ATOM 270 NH2 ARG A 135 -7.104 -10.040 0.979 1.00 3.53 N ATOM 0 H ARG A 135 -4.879 -3.672 -0.944 1.00 0.53 H new ATOM 0 HA ARG A 135 -6.597 -5.994 -1.246 1.00 0.63 H new ATOM 0 HB2 ARG A 135 -5.407 -4.592 1.184 1.00 0.61 H new ATOM 0 HB3 ARG A 135 -6.311 -6.093 1.238 1.00 0.61 H new ATOM 0 HG2 ARG A 135 -3.702 -5.693 -0.254 1.00 0.73 H new ATOM 0 HG3 ARG A 135 -3.849 -6.409 1.339 1.00 0.73 H new ATOM 0 HD2 ARG A 135 -5.107 -7.485 -1.212 1.00 1.15 H new ATOM 0 HD3 ARG A 135 -3.679 -8.129 -0.426 1.00 1.15 H new ATOM 0 HE ARG A 135 -5.362 -8.397 1.611 1.00 1.91 H new ATOM 0 HH11 ARG A 135 -6.010 -8.910 -1.832 1.00 2.67 H new ATOM 0 HH12 ARG A 135 -7.260 -10.120 -1.528 1.00 2.67 H new ATOM 0 HH21 ARG A 135 -6.966 -9.933 1.984 1.00 3.53 H new ATOM 0 HH22 ARG A 135 -7.800 -10.697 0.626 1.00 3.53 H new ATOM 284 N PRO A 136 -8.629 -5.170 0.196 1.00 1.05 N ATOM 285 CA PRO A 136 -9.888 -4.649 0.686 1.00 1.38 C ATOM 286 C PRO A 136 -9.780 -4.237 2.151 1.00 1.44 C ATOM 287 O PRO A 136 -9.498 -5.061 3.022 1.00 1.36 O ATOM 288 CB PRO A 136 -10.840 -5.833 0.511 1.00 1.53 C ATOM 289 CG PRO A 136 -9.979 -7.061 0.516 1.00 1.32 C ATOM 290 CD PRO A 136 -8.551 -6.624 0.306 1.00 1.05 C ATOM 0 HA PRO A 136 -10.218 -3.753 0.160 1.00 1.38 H new ATOM 0 HB2 PRO A 136 -11.573 -5.867 1.317 1.00 1.53 H new ATOM 0 HB3 PRO A 136 -11.397 -5.751 -0.422 1.00 1.53 H new ATOM 0 HG2 PRO A 136 -10.080 -7.594 1.461 1.00 1.32 H new ATOM 0 HG3 PRO A 136 -10.288 -7.747 -0.272 1.00 1.32 H new ATOM 0 HD2 PRO A 136 -7.916 -6.926 1.139 1.00 1.05 H new ATOM 0 HD3 PRO A 136 -8.128 -7.069 -0.595 1.00 1.05 H new ATOM 298 N LYS A 137 -9.992 -2.962 2.414 1.00 1.71 N ATOM 299 CA LYS A 137 -9.859 -2.419 3.757 1.00 1.92 C ATOM 300 C LYS A 137 -11.027 -1.494 4.066 1.00 2.33 C ATOM 301 O LYS A 137 -11.638 -0.935 3.157 1.00 2.38 O ATOM 302 CB LYS A 137 -8.538 -1.649 3.885 1.00 1.82 C ATOM 303 CG LYS A 137 -7.294 -2.528 3.857 1.00 1.55 C ATOM 304 CD LYS A 137 -7.158 -3.343 5.134 1.00 2.12 C ATOM 305 CE LYS A 137 -5.891 -4.183 5.125 1.00 2.57 C ATOM 306 NZ LYS A 137 -5.695 -4.910 6.408 1.00 2.91 N ATOM 0 H LYS A 137 -10.260 -2.275 1.709 1.00 1.71 H new ATOM 0 HA LYS A 137 -9.861 -3.244 4.470 1.00 1.92 H new ATOM 0 HB2 LYS A 137 -8.474 -0.923 3.074 1.00 1.82 H new ATOM 0 HB3 LYS A 137 -8.549 -1.085 4.818 1.00 1.82 H new ATOM 0 HG2 LYS A 137 -7.341 -3.199 2.999 1.00 1.55 H new ATOM 0 HG3 LYS A 137 -6.410 -1.904 3.726 1.00 1.55 H new ATOM 0 HD2 LYS A 137 -7.147 -2.674 5.995 1.00 2.12 H new ATOM 0 HD3 LYS A 137 -8.026 -3.993 5.247 1.00 2.12 H new ATOM 0 HE2 LYS A 137 -5.937 -4.900 4.305 1.00 2.57 H new ATOM 0 HE3 LYS A 137 -5.031 -3.540 4.938 1.00 2.57 H new ATOM 0 HZ1 LYS A 137 -4.820 -5.470 6.359 1.00 2.91 H new ATOM 0 HZ2 LYS A 137 -5.625 -4.225 7.188 1.00 2.91 H new ATOM 0 HZ3 LYS A 137 -6.503 -5.543 6.575 1.00 2.91 H new ATOM 320 N PRO A 138 -11.379 -1.346 5.349 1.00 2.68 N ATOM 321 CA PRO A 138 -12.387 -0.383 5.778 1.00 3.13 C ATOM 322 C PRO A 138 -11.796 1.013 5.956 1.00 3.34 C ATOM 323 O PRO A 138 -11.991 1.668 6.983 1.00 3.73 O ATOM 324 CB PRO A 138 -12.856 -0.956 7.114 1.00 3.41 C ATOM 325 CG PRO A 138 -11.654 -1.648 7.665 1.00 3.26 C ATOM 326 CD PRO A 138 -10.851 -2.131 6.481 1.00 2.74 C ATOM 0 HA PRO A 138 -13.190 -0.257 5.052 1.00 3.13 H new ATOM 0 HB2 PRO A 138 -13.203 -0.169 7.784 1.00 3.41 H new ATOM 0 HB3 PRO A 138 -13.686 -1.649 6.979 1.00 3.41 H new ATOM 0 HG2 PRO A 138 -11.065 -0.969 8.281 1.00 3.26 H new ATOM 0 HG3 PRO A 138 -11.946 -2.483 8.301 1.00 3.26 H new ATOM 0 HD2 PRO A 138 -9.784 -1.958 6.624 1.00 2.74 H new ATOM 0 HD3 PRO A 138 -10.981 -3.201 6.320 1.00 2.74 H new ATOM 334 N ASP A 139 -11.082 1.465 4.936 1.00 3.13 N ATOM 335 CA ASP A 139 -10.413 2.758 4.972 1.00 3.36 C ATOM 336 C ASP A 139 -11.362 3.866 4.522 1.00 3.32 C ATOM 337 O ASP A 139 -11.068 4.624 3.595 1.00 3.52 O ATOM 338 CB ASP A 139 -9.143 2.732 4.105 1.00 3.55 C ATOM 339 CG ASP A 139 -9.413 2.408 2.645 1.00 3.73 C ATOM 340 OD1 ASP A 139 -9.943 1.309 2.356 1.00 4.05 O ATOM 341 OD2 ASP A 139 -9.097 3.244 1.777 1.00 4.05 O ATOM 0 H ASP A 139 -10.950 0.950 4.065 1.00 3.13 H new ATOM 0 HA ASP A 139 -10.116 2.966 6.000 1.00 3.36 H new ATOM 0 HB2 ASP A 139 -8.649 3.702 4.169 1.00 3.55 H new ATOM 0 HB3 ASP A 139 -8.451 1.994 4.511 1.00 3.55 H new ATOM 346 N GLU A 140 -12.500 3.953 5.206 1.00 3.64 N ATOM 347 CA GLU A 140 -13.534 4.937 4.901 1.00 4.17 C ATOM 348 C GLU A 140 -14.077 4.711 3.491 1.00 4.51 C ATOM 349 O GLU A 140 -13.733 5.429 2.553 1.00 5.18 O ATOM 350 CB GLU A 140 -12.986 6.362 5.055 1.00 4.94 C ATOM 351 CG GLU A 140 -14.044 7.449 4.965 1.00 5.46 C ATOM 352 CD GLU A 140 -13.458 8.835 5.131 1.00 5.86 C ATOM 353 OE1 GLU A 140 -12.993 9.416 4.130 1.00 5.95 O ATOM 354 OE2 GLU A 140 -13.461 9.354 6.267 1.00 6.40 O ATOM 0 H GLU A 140 -12.731 3.342 5.989 1.00 3.64 H new ATOM 0 HA GLU A 140 -14.353 4.814 5.609 1.00 4.17 H new ATOM 0 HB2 GLU A 140 -12.479 6.442 6.017 1.00 4.94 H new ATOM 0 HB3 GLU A 140 -12.236 6.536 4.284 1.00 4.94 H new ATOM 0 HG2 GLU A 140 -14.549 7.383 4.001 1.00 5.46 H new ATOM 0 HG3 GLU A 140 -14.800 7.282 5.732 1.00 5.46 H new ATOM 361 N ARG A 141 -14.910 3.694 3.344 1.00 4.44 N ATOM 362 CA ARG A 141 -15.494 3.372 2.050 1.00 5.18 C ATOM 363 C ARG A 141 -16.841 4.058 1.886 1.00 5.93 C ATOM 364 O ARG A 141 -17.831 3.666 2.507 1.00 6.44 O ATOM 365 CB ARG A 141 -15.654 1.860 1.886 1.00 5.74 C ATOM 366 CG ARG A 141 -14.334 1.110 1.818 1.00 6.01 C ATOM 367 CD ARG A 141 -14.552 -0.386 1.687 1.00 6.78 C ATOM 368 NE ARG A 141 -15.283 -0.738 0.469 1.00 7.19 N ATOM 369 CZ ARG A 141 -16.025 -1.838 0.337 1.00 8.07 C ATOM 370 NH1 ARG A 141 -16.140 -2.693 1.347 1.00 8.61 N ATOM 371 NH2 ARG A 141 -16.655 -2.082 -0.803 1.00 8.64 N ATOM 0 H ARG A 141 -15.198 3.077 4.103 1.00 4.44 H new ATOM 0 HA ARG A 141 -14.817 3.735 1.276 1.00 5.18 H new ATOM 0 HB2 ARG A 141 -16.239 1.473 2.720 1.00 5.74 H new ATOM 0 HB3 ARG A 141 -16.223 1.660 0.978 1.00 5.74 H new ATOM 0 HG2 ARG A 141 -13.753 1.470 0.969 1.00 6.01 H new ATOM 0 HG3 ARG A 141 -13.750 1.317 2.715 1.00 6.01 H new ATOM 0 HD2 ARG A 141 -13.587 -0.893 1.688 1.00 6.78 H new ATOM 0 HD3 ARG A 141 -15.102 -0.748 2.555 1.00 6.78 H new ATOM 0 HE ARG A 141 -15.221 -0.103 -0.327 1.00 7.19 H new ATOM 0 HH11 ARG A 141 -15.660 -2.509 2.228 1.00 8.61 H new ATOM 0 HH12 ARG A 141 -16.709 -3.533 1.242 1.00 8.61 H new ATOM 0 HH21 ARG A 141 -16.573 -1.428 -1.581 1.00 8.64 H new ATOM 0 HH22 ARG A 141 -17.222 -2.924 -0.902 1.00 8.64 H new ATOM 385 N ALA A 142 -16.866 5.094 1.066 1.00 6.32 N ATOM 386 CA ALA A 142 -18.098 5.804 0.780 1.00 7.28 C ATOM 387 C ALA A 142 -18.548 5.515 -0.645 1.00 7.83 C ATOM 388 O ALA A 142 -18.062 6.191 -1.574 1.00 8.05 O ATOM 389 CB ALA A 142 -17.916 7.301 0.999 1.00 7.79 C ATOM 390 OXT ALA A 142 -19.372 4.600 -0.832 1.00 8.28 O ATOM 0 H ALA A 142 -16.045 5.462 0.586 1.00 6.32 H new ATOM 0 HA ALA A 142 -18.872 5.456 1.464 1.00 7.28 H new ATOM 0 HB1 ALA A 142 -18.851 7.817 0.780 1.00 7.79 H new ATOM 0 HB2 ALA A 142 -17.634 7.485 2.036 1.00 7.79 H new ATOM 0 HB3 ALA A 142 -17.133 7.673 0.339 1.00 7.79 H new TER 396 ALA A 142