USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=2 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=-0.00834 K(o=-0.0083,f=-1.7) USER MOD Single : A 137 LYS NZ :NH3+ 167:sc=-0.00489 (180deg=-0.162) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 14.433 4.306 -1.928 1.00 1.83 C HETATM 2 O ACE A 119 13.313 3.875 -2.211 1.00 2.58 O HETATM 3 CH3 ACE A 119 14.740 5.777 -2.021 1.00 2.30 C HETATM 0 H1 ACE A 119 15.040 6.149 -1.041 1.00 2.30 H new HETATM 0 H2 ACE A 119 15.550 5.935 -2.733 1.00 2.30 H new HETATM 0 H3 ACE A 119 13.852 6.313 -2.356 1.00 2.30 H new ATOM 7 N SER A 120 15.429 3.519 -1.545 1.00 0.79 N ATOM 8 CA SER A 120 15.264 2.076 -1.449 1.00 0.48 C ATOM 9 C SER A 120 14.419 1.685 -0.241 1.00 0.38 C ATOM 10 O SER A 120 13.698 0.687 -0.273 1.00 0.44 O ATOM 11 CB SER A 120 16.631 1.399 -1.397 1.00 0.83 C ATOM 12 OG SER A 120 17.433 1.816 -2.490 1.00 1.27 O ATOM 0 H SER A 120 16.359 3.856 -1.296 1.00 0.79 H new ATOM 0 HA SER A 120 14.732 1.735 -2.337 1.00 0.48 H new ATOM 0 HB2 SER A 120 17.129 1.643 -0.459 1.00 0.83 H new ATOM 0 HB3 SER A 120 16.508 0.316 -1.420 1.00 0.83 H new ATOM 0 HG SER A 120 18.307 1.375 -2.442 1.00 1.27 H new ATOM 18 N ARG A 121 14.493 2.472 0.815 1.00 0.38 N ATOM 19 CA ARG A 121 13.649 2.247 1.980 1.00 0.33 C ATOM 20 C ARG A 121 12.346 3.009 1.809 1.00 0.25 C ATOM 21 O ARG A 121 11.373 2.780 2.528 1.00 0.26 O ATOM 22 CB ARG A 121 14.355 2.679 3.268 1.00 0.41 C ATOM 23 CG ARG A 121 15.670 1.959 3.520 1.00 1.22 C ATOM 24 CD ARG A 121 15.481 0.455 3.657 1.00 2.04 C ATOM 25 NE ARG A 121 16.750 -0.227 3.896 1.00 3.05 N ATOM 26 CZ ARG A 121 16.912 -1.550 3.859 1.00 3.89 C ATOM 27 NH1 ARG A 121 15.885 -2.350 3.602 1.00 3.88 N ATOM 28 NH2 ARG A 121 18.108 -2.072 4.089 1.00 4.83 N ATOM 0 H ARG A 121 15.124 3.269 0.894 1.00 0.38 H new ATOM 0 HA ARG A 121 13.441 1.180 2.061 1.00 0.33 H new ATOM 0 HB2 ARG A 121 14.542 3.752 3.226 1.00 0.41 H new ATOM 0 HB3 ARG A 121 13.688 2.504 4.113 1.00 0.41 H new ATOM 0 HG2 ARG A 121 16.358 2.164 2.700 1.00 1.22 H new ATOM 0 HG3 ARG A 121 16.129 2.351 4.428 1.00 1.22 H new ATOM 0 HD2 ARG A 121 14.795 0.247 4.478 1.00 2.04 H new ATOM 0 HD3 ARG A 121 15.021 0.062 2.751 1.00 2.04 H new ATOM 0 HE ARG A 121 17.567 0.347 4.105 1.00 3.05 H new ATOM 0 HH11 ARG A 121 14.961 -1.954 3.430 1.00 3.88 H new ATOM 0 HH12 ARG A 121 16.020 -3.361 3.576 1.00 3.88 H new ATOM 0 HH21 ARG A 121 18.900 -1.462 4.293 1.00 4.83 H new ATOM 0 HH22 ARG A 121 18.237 -3.083 4.062 1.00 4.83 H new ATOM 42 N GLN A 122 12.332 3.902 0.829 1.00 0.25 N ATOM 43 CA GLN A 122 11.137 4.662 0.504 1.00 0.22 C ATOM 44 C GLN A 122 10.149 3.759 -0.213 1.00 0.13 C ATOM 45 O GLN A 122 9.023 3.567 0.244 1.00 0.11 O ATOM 46 CB GLN A 122 11.489 5.865 -0.371 1.00 0.28 C ATOM 47 CG GLN A 122 10.296 6.738 -0.728 1.00 0.33 C ATOM 48 CD GLN A 122 10.650 7.825 -1.717 1.00 1.07 C ATOM 49 OE1 GLN A 122 11.548 7.664 -2.545 1.00 2.08 O ATOM 50 NE2 GLN A 122 9.938 8.935 -1.649 1.00 1.48 N ATOM 0 H GLN A 122 13.139 4.117 0.244 1.00 0.25 H new ATOM 0 HA GLN A 122 10.686 5.033 1.425 1.00 0.22 H new ATOM 0 HB2 GLN A 122 12.230 6.474 0.147 1.00 0.28 H new ATOM 0 HB3 GLN A 122 11.954 5.509 -1.290 1.00 0.28 H new ATOM 0 HG2 GLN A 122 9.506 6.114 -1.146 1.00 0.33 H new ATOM 0 HG3 GLN A 122 9.898 7.192 0.179 1.00 0.33 H new ATOM 0 HE21 GLN A 122 9.203 9.027 -0.948 1.00 1.48 H new ATOM 0 HE22 GLN A 122 10.123 9.700 -2.298 1.00 1.48 H new ATOM 59 N VAL A 123 10.591 3.176 -1.326 1.00 0.12 N ATOM 60 CA VAL A 123 9.773 2.227 -2.074 1.00 0.08 C ATOM 61 C VAL A 123 9.379 1.043 -1.190 1.00 0.05 C ATOM 62 O VAL A 123 8.327 0.447 -1.367 1.00 0.05 O ATOM 63 CB VAL A 123 10.502 1.719 -3.344 1.00 0.13 C ATOM 64 CG1 VAL A 123 11.853 1.112 -2.998 1.00 0.16 C ATOM 65 CG2 VAL A 123 9.643 0.709 -4.090 1.00 0.14 C ATOM 0 H VAL A 123 11.513 3.345 -1.729 1.00 0.12 H new ATOM 0 HA VAL A 123 8.872 2.753 -2.390 1.00 0.08 H new ATOM 0 HB VAL A 123 10.673 2.577 -3.994 1.00 0.13 H new ATOM 0 HG11 VAL A 123 12.340 0.765 -3.909 1.00 0.16 H new ATOM 0 HG12 VAL A 123 12.478 1.865 -2.517 1.00 0.16 H new ATOM 0 HG13 VAL A 123 11.711 0.271 -2.319 1.00 0.16 H new ATOM 0 HG21 VAL A 123 10.174 0.365 -4.978 1.00 0.14 H new ATOM 0 HG22 VAL A 123 9.434 -0.141 -3.441 1.00 0.14 H new ATOM 0 HG23 VAL A 123 8.705 1.178 -4.387 1.00 0.14 H new ATOM 75 N GLU A 124 10.224 0.732 -0.220 1.00 0.07 N ATOM 76 CA GLU A 124 9.969 -0.351 0.719 1.00 0.08 C ATOM 77 C GLU A 124 8.665 -0.126 1.496 1.00 0.05 C ATOM 78 O GLU A 124 7.932 -1.075 1.774 1.00 0.09 O ATOM 79 CB GLU A 124 11.143 -0.479 1.687 1.00 0.14 C ATOM 80 CG GLU A 124 11.022 -1.650 2.644 1.00 1.00 C ATOM 81 CD GLU A 124 12.140 -1.687 3.659 1.00 1.33 C ATOM 82 OE1 GLU A 124 13.239 -2.163 3.316 1.00 2.28 O ATOM 83 OE2 GLU A 124 11.927 -1.237 4.801 1.00 1.43 O ATOM 0 H GLU A 124 11.105 1.222 -0.061 1.00 0.07 H new ATOM 0 HA GLU A 124 9.861 -1.275 0.151 1.00 0.08 H new ATOM 0 HB2 GLU A 124 12.064 -0.584 1.114 1.00 0.14 H new ATOM 0 HB3 GLU A 124 11.229 0.442 2.263 1.00 0.14 H new ATOM 0 HG2 GLU A 124 10.066 -1.593 3.164 1.00 1.00 H new ATOM 0 HG3 GLU A 124 11.021 -2.580 2.076 1.00 1.00 H new ATOM 90 N LEU A 125 8.384 1.119 1.853 1.00 0.03 N ATOM 91 CA LEU A 125 7.151 1.442 2.570 1.00 0.05 C ATOM 92 C LEU A 125 6.029 1.797 1.594 1.00 0.05 C ATOM 93 O LEU A 125 4.854 1.737 1.941 1.00 0.09 O ATOM 94 CB LEU A 125 7.389 2.584 3.569 1.00 0.07 C ATOM 95 CG LEU A 125 7.508 3.988 2.967 1.00 0.06 C ATOM 96 CD1 LEU A 125 6.152 4.682 2.958 1.00 0.13 C ATOM 97 CD2 LEU A 125 8.529 4.812 3.735 1.00 0.09 C ATOM 0 H LEU A 125 8.986 1.920 1.661 1.00 0.03 H new ATOM 0 HA LEU A 125 6.842 0.559 3.129 1.00 0.05 H new ATOM 0 HB2 LEU A 125 6.571 2.587 4.289 1.00 0.07 H new ATOM 0 HB3 LEU A 125 8.302 2.370 4.125 1.00 0.07 H new ATOM 0 HG LEU A 125 7.850 3.894 1.936 1.00 0.06 H new ATOM 0 HD11 LEU A 125 6.256 5.678 2.527 1.00 0.13 H new ATOM 0 HD12 LEU A 125 5.449 4.100 2.362 1.00 0.13 H new ATOM 0 HD13 LEU A 125 5.779 4.765 3.979 1.00 0.13 H new ATOM 0 HD21 LEU A 125 8.600 5.806 3.294 1.00 0.09 H new ATOM 0 HD22 LEU A 125 8.218 4.899 4.776 1.00 0.09 H new ATOM 0 HD23 LEU A 125 9.502 4.323 3.687 1.00 0.09 H new ATOM 109 N GLU A 126 6.388 2.186 0.385 1.00 0.04 N ATOM 110 CA GLU A 126 5.394 2.516 -0.631 1.00 0.05 C ATOM 111 C GLU A 126 4.829 1.253 -1.247 1.00 0.04 C ATOM 112 O GLU A 126 3.637 1.167 -1.537 1.00 0.05 O ATOM 113 CB GLU A 126 6.017 3.380 -1.711 1.00 0.06 C ATOM 114 CG GLU A 126 6.516 4.703 -1.186 1.00 0.13 C ATOM 115 CD GLU A 126 5.524 5.826 -1.390 1.00 0.47 C ATOM 116 OE1 GLU A 126 4.501 5.869 -0.679 1.00 0.74 O ATOM 117 OE2 GLU A 126 5.769 6.682 -2.267 1.00 0.81 O ATOM 0 H GLU A 126 7.356 2.282 0.079 1.00 0.04 H new ATOM 0 HA GLU A 126 4.584 3.069 -0.155 1.00 0.05 H new ATOM 0 HB2 GLU A 126 6.846 2.840 -2.169 1.00 0.06 H new ATOM 0 HB3 GLU A 126 5.282 3.560 -2.495 1.00 0.06 H new ATOM 0 HG2 GLU A 126 6.736 4.607 -0.123 1.00 0.13 H new ATOM 0 HG3 GLU A 126 7.452 4.956 -1.683 1.00 0.13 H new ATOM 124 N ARG A 127 5.701 0.275 -1.435 1.00 0.03 N ATOM 125 CA ARG A 127 5.309 -1.016 -1.986 1.00 0.04 C ATOM 126 C ARG A 127 4.211 -1.644 -1.136 1.00 0.03 C ATOM 127 O ARG A 127 3.275 -2.239 -1.665 1.00 0.05 O ATOM 128 CB ARG A 127 6.512 -1.968 -2.079 1.00 0.04 C ATOM 129 CG ARG A 127 7.034 -2.439 -0.731 1.00 0.06 C ATOM 130 CD ARG A 127 8.079 -3.532 -0.876 1.00 0.12 C ATOM 131 NE ARG A 127 8.584 -3.976 0.425 1.00 1.21 N ATOM 132 CZ ARG A 127 8.244 -5.128 1.012 1.00 1.61 C ATOM 133 NH1 ARG A 127 7.378 -5.950 0.430 1.00 1.38 N ATOM 134 NH2 ARG A 127 8.760 -5.451 2.193 1.00 2.65 N ATOM 0 H ARG A 127 6.694 0.351 -1.212 1.00 0.03 H new ATOM 0 HA ARG A 127 4.928 -0.848 -2.993 1.00 0.04 H new ATOM 0 HB2 ARG A 127 6.229 -2.838 -2.671 1.00 0.04 H new ATOM 0 HB3 ARG A 127 7.318 -1.467 -2.614 1.00 0.04 H new ATOM 0 HG2 ARG A 127 7.465 -1.594 -0.194 1.00 0.06 H new ATOM 0 HG3 ARG A 127 6.204 -2.809 -0.130 1.00 0.06 H new ATOM 0 HD2 ARG A 127 7.647 -4.380 -1.407 1.00 0.12 H new ATOM 0 HD3 ARG A 127 8.908 -3.165 -1.482 1.00 0.12 H new ATOM 0 HE ARG A 127 9.238 -3.366 0.916 1.00 1.21 H new ATOM 0 HH11 ARG A 127 6.968 -5.704 -0.471 1.00 1.38 H new ATOM 0 HH12 ARG A 127 7.123 -6.827 0.884 1.00 1.38 H new ATOM 0 HH21 ARG A 127 9.416 -4.820 2.653 1.00 2.65 H new ATOM 0 HH22 ARG A 127 8.500 -6.330 2.640 1.00 2.65 H new ATOM 148 N GLU A 128 4.318 -1.491 0.184 1.00 0.03 N ATOM 149 CA GLU A 128 3.312 -2.019 1.086 1.00 0.03 C ATOM 150 C GLU A 128 2.045 -1.180 1.019 1.00 0.04 C ATOM 151 O GLU A 128 0.953 -1.731 0.920 1.00 0.07 O ATOM 152 CB GLU A 128 3.841 -2.109 2.520 1.00 0.07 C ATOM 153 CG GLU A 128 4.431 -0.827 3.056 1.00 0.09 C ATOM 154 CD GLU A 128 4.728 -0.896 4.535 1.00 0.24 C ATOM 155 OE1 GLU A 128 5.712 -1.555 4.920 1.00 0.39 O ATOM 156 OE2 GLU A 128 3.974 -0.287 5.320 1.00 0.42 O ATOM 0 H GLU A 128 5.089 -1.007 0.644 1.00 0.03 H new ATOM 0 HA GLU A 128 3.068 -3.032 0.766 1.00 0.03 H new ATOM 0 HB2 GLU A 128 3.027 -2.420 3.174 1.00 0.07 H new ATOM 0 HB3 GLU A 128 4.601 -2.889 2.564 1.00 0.07 H new ATOM 0 HG2 GLU A 128 5.350 -0.601 2.515 1.00 0.09 H new ATOM 0 HG3 GLU A 128 3.739 -0.006 2.866 1.00 0.09 H new ATOM 163 N LEU A 129 2.194 0.147 1.041 1.00 0.03 N ATOM 164 CA LEU A 129 1.057 1.054 0.888 1.00 0.05 C ATOM 165 C LEU A 129 0.238 0.671 -0.338 1.00 0.06 C ATOM 166 O LEU A 129 -0.971 0.453 -0.256 1.00 0.09 O ATOM 167 CB LEU A 129 1.546 2.498 0.743 1.00 0.06 C ATOM 168 CG LEU A 129 2.234 3.096 1.970 1.00 0.09 C ATOM 169 CD1 LEU A 129 2.806 4.459 1.631 1.00 0.11 C ATOM 170 CD2 LEU A 129 1.261 3.197 3.137 1.00 0.14 C ATOM 0 H LEU A 129 3.092 0.616 1.163 1.00 0.03 H new ATOM 0 HA LEU A 129 0.432 0.974 1.777 1.00 0.05 H new ATOM 0 HB2 LEU A 129 2.239 2.544 -0.097 1.00 0.06 H new ATOM 0 HB3 LEU A 129 0.693 3.126 0.487 1.00 0.06 H new ATOM 0 HG LEU A 129 3.050 2.438 2.268 1.00 0.09 H new ATOM 0 HD11 LEU A 129 3.294 4.878 2.511 1.00 0.11 H new ATOM 0 HD12 LEU A 129 3.534 4.358 0.826 1.00 0.11 H new ATOM 0 HD13 LEU A 129 2.002 5.122 1.312 1.00 0.11 H new ATOM 0 HD21 LEU A 129 1.771 3.625 4.000 1.00 0.14 H new ATOM 0 HD22 LEU A 129 0.423 3.835 2.858 1.00 0.14 H new ATOM 0 HD23 LEU A 129 0.892 2.203 3.390 1.00 0.14 H new ATOM 182 N ALA A 130 0.924 0.553 -1.463 1.00 0.07 N ATOM 183 CA ALA A 130 0.295 0.204 -2.726 1.00 0.11 C ATOM 184 C ALA A 130 -0.255 -1.219 -2.706 1.00 0.14 C ATOM 185 O ALA A 130 -1.186 -1.542 -3.436 1.00 0.19 O ATOM 186 CB ALA A 130 1.299 0.356 -3.850 1.00 0.13 C ATOM 0 H ALA A 130 1.932 0.696 -1.526 1.00 0.07 H new ATOM 0 HA ALA A 130 -0.545 0.880 -2.886 1.00 0.11 H new ATOM 0 HB1 ALA A 130 0.827 0.094 -4.797 1.00 0.13 H new ATOM 0 HB2 ALA A 130 1.646 1.388 -3.891 1.00 0.13 H new ATOM 0 HB3 ALA A 130 2.147 -0.305 -3.672 1.00 0.13 H new ATOM 192 N GLU A 131 0.316 -2.059 -1.856 1.00 0.14 N ATOM 193 CA GLU A 131 -0.090 -3.443 -1.754 1.00 0.18 C ATOM 194 C GLU A 131 -1.462 -3.527 -1.090 1.00 0.22 C ATOM 195 O GLU A 131 -2.333 -4.272 -1.537 1.00 0.26 O ATOM 196 CB GLU A 131 0.982 -4.217 -0.975 1.00 0.17 C ATOM 197 CG GLU A 131 0.459 -5.047 0.181 1.00 0.23 C ATOM 198 CD GLU A 131 0.029 -6.435 -0.243 1.00 0.35 C ATOM 199 OE1 GLU A 131 0.898 -7.225 -0.665 1.00 0.55 O ATOM 200 OE2 GLU A 131 -1.174 -6.753 -0.151 1.00 0.56 O ATOM 0 H GLU A 131 1.071 -1.797 -1.222 1.00 0.14 H new ATOM 0 HA GLU A 131 -0.181 -3.894 -2.742 1.00 0.18 H new ATOM 0 HB2 GLU A 131 1.508 -4.875 -1.666 1.00 0.17 H new ATOM 0 HB3 GLU A 131 1.714 -3.507 -0.591 1.00 0.17 H new ATOM 0 HG2 GLU A 131 1.233 -5.128 0.944 1.00 0.23 H new ATOM 0 HG3 GLU A 131 -0.386 -4.533 0.638 1.00 0.23 H new ATOM 207 N LEU A 132 -1.660 -2.730 -0.045 1.00 0.21 N ATOM 208 CA LEU A 132 -2.952 -2.661 0.629 1.00 0.25 C ATOM 209 C LEU A 132 -3.987 -2.073 -0.312 1.00 0.29 C ATOM 210 O LEU A 132 -5.139 -2.501 -0.348 1.00 0.35 O ATOM 211 CB LEU A 132 -2.860 -1.799 1.880 1.00 0.25 C ATOM 212 CG LEU A 132 -1.735 -2.171 2.828 1.00 0.23 C ATOM 213 CD1 LEU A 132 -0.876 -0.953 3.058 1.00 0.19 C ATOM 214 CD2 LEU A 132 -2.284 -2.711 4.140 1.00 0.32 C ATOM 0 H LEU A 132 -0.943 -2.123 0.353 1.00 0.21 H new ATOM 0 HA LEU A 132 -3.246 -3.670 0.919 1.00 0.25 H new ATOM 0 HB2 LEU A 132 -2.734 -0.759 1.579 1.00 0.25 H new ATOM 0 HB3 LEU A 132 -3.806 -1.862 2.418 1.00 0.25 H new ATOM 0 HG LEU A 132 -1.131 -2.963 2.385 1.00 0.23 H new ATOM 0 HD11 LEU A 132 -0.062 -1.205 3.738 1.00 0.19 H new ATOM 0 HD12 LEU A 132 -0.463 -0.614 2.108 1.00 0.19 H new ATOM 0 HD13 LEU A 132 -1.481 -0.158 3.495 1.00 0.19 H new ATOM 0 HD21 LEU A 132 -1.457 -2.970 4.801 1.00 0.32 H new ATOM 0 HD22 LEU A 132 -2.904 -1.951 4.615 1.00 0.32 H new ATOM 0 HD23 LEU A 132 -2.885 -3.599 3.945 1.00 0.32 H new ATOM 226 N ARG A 133 -3.548 -1.084 -1.069 1.00 0.28 N ATOM 227 CA ARG A 133 -4.364 -0.447 -2.078 1.00 0.34 C ATOM 228 C ARG A 133 -4.734 -1.424 -3.188 1.00 0.40 C ATOM 229 O ARG A 133 -5.774 -1.291 -3.831 1.00 0.47 O ATOM 230 CB ARG A 133 -3.575 0.723 -2.637 1.00 0.31 C ATOM 231 CG ARG A 133 -3.335 1.813 -1.618 1.00 0.29 C ATOM 232 CD ARG A 133 -4.597 2.601 -1.317 1.00 1.03 C ATOM 233 NE ARG A 133 -4.381 3.558 -0.236 1.00 1.74 N ATOM 234 CZ ARG A 133 -5.232 4.525 0.098 1.00 2.61 C ATOM 235 NH1 ARG A 133 -6.361 4.695 -0.584 1.00 3.04 N ATOM 236 NH2 ARG A 133 -4.944 5.334 1.111 1.00 3.48 N ATOM 0 H ARG A 133 -2.606 -0.699 -0.998 1.00 0.28 H new ATOM 0 HA ARG A 133 -5.298 -0.102 -1.636 1.00 0.34 H new ATOM 0 HB2 ARG A 133 -2.616 0.363 -3.009 1.00 0.31 H new ATOM 0 HB3 ARG A 133 -4.110 1.141 -3.489 1.00 0.31 H new ATOM 0 HG2 ARG A 133 -2.956 1.370 -0.697 1.00 0.29 H new ATOM 0 HG3 ARG A 133 -2.565 2.490 -1.987 1.00 0.29 H new ATOM 0 HD2 ARG A 133 -4.921 3.129 -2.214 1.00 1.03 H new ATOM 0 HD3 ARG A 133 -5.399 1.916 -1.044 1.00 1.03 H new ATOM 0 HE ARG A 133 -3.517 3.480 0.301 1.00 1.74 H new ATOM 0 HH11 ARG A 133 -6.580 4.082 -1.369 1.00 3.04 H new ATOM 0 HH12 ARG A 133 -7.008 5.438 -0.322 1.00 3.04 H new ATOM 0 HH21 ARG A 133 -4.074 5.213 1.629 1.00 3.48 H new ATOM 0 HH22 ARG A 133 -5.593 6.077 1.371 1.00 3.48 H new ATOM 250 N ALA A 134 -3.865 -2.396 -3.409 1.00 0.41 N ATOM 251 CA ALA A 134 -4.089 -3.417 -4.420 1.00 0.49 C ATOM 252 C ALA A 134 -4.941 -4.560 -3.876 1.00 0.60 C ATOM 253 O ALA A 134 -5.361 -5.442 -4.626 1.00 0.80 O ATOM 254 CB ALA A 134 -2.758 -3.944 -4.930 1.00 0.47 C ATOM 0 H ALA A 134 -2.989 -2.500 -2.896 1.00 0.41 H new ATOM 0 HA ALA A 134 -4.634 -2.962 -5.247 1.00 0.49 H new ATOM 0 HB1 ALA A 134 -2.935 -4.708 -5.687 1.00 0.47 H new ATOM 0 HB2 ALA A 134 -2.186 -3.126 -5.368 1.00 0.47 H new ATOM 0 HB3 ALA A 134 -2.197 -4.377 -4.102 1.00 0.47 H new ATOM 260 N ARG A 135 -5.186 -4.549 -2.569 1.00 0.53 N ATOM 261 CA ARG A 135 -6.027 -5.552 -1.946 1.00 0.63 C ATOM 262 C ARG A 135 -7.477 -5.362 -2.361 1.00 0.85 C ATOM 263 O ARG A 135 -7.891 -4.268 -2.748 1.00 0.93 O ATOM 264 CB ARG A 135 -5.912 -5.477 -0.424 1.00 0.61 C ATOM 265 CG ARG A 135 -4.596 -5.997 0.120 1.00 0.73 C ATOM 266 CD ARG A 135 -4.503 -5.785 1.622 1.00 1.15 C ATOM 267 NE ARG A 135 -5.547 -6.515 2.341 1.00 1.91 N ATOM 268 CZ ARG A 135 -6.183 -6.053 3.416 1.00 2.55 C ATOM 269 NH1 ARG A 135 -5.901 -4.846 3.899 1.00 2.67 N ATOM 270 NH2 ARG A 135 -7.111 -6.797 3.999 1.00 3.53 N ATOM 0 H ARG A 135 -4.811 -3.853 -1.924 1.00 0.53 H new ATOM 0 HA ARG A 135 -5.689 -6.533 -2.278 1.00 0.63 H new ATOM 0 HB2 ARG A 135 -6.039 -4.441 -0.111 1.00 0.61 H new ATOM 0 HB3 ARG A 135 -6.728 -6.047 0.021 1.00 0.61 H new ATOM 0 HG2 ARG A 135 -4.499 -7.059 -0.107 1.00 0.73 H new ATOM 0 HG3 ARG A 135 -3.768 -5.488 -0.374 1.00 0.73 H new ATOM 0 HD2 ARG A 135 -3.524 -6.110 1.975 1.00 1.15 H new ATOM 0 HD3 ARG A 135 -4.585 -4.721 1.844 1.00 1.15 H new ATOM 0 HE ARG A 135 -5.805 -7.440 1.996 1.00 1.91 H new ATOM 0 HH11 ARG A 135 -5.194 -4.268 3.446 1.00 2.67 H new ATOM 0 HH12 ARG A 135 -6.392 -4.499 4.723 1.00 2.67 H new ATOM 0 HH21 ARG A 135 -7.335 -7.719 3.624 1.00 3.53 H new ATOM 0 HH22 ARG A 135 -7.601 -6.448 4.823 1.00 3.53 H new ATOM 284 N PRO A 136 -8.263 -6.431 -2.261 1.00 1.05 N ATOM 285 CA PRO A 136 -9.655 -6.428 -2.674 1.00 1.38 C ATOM 286 C PRO A 136 -10.555 -5.818 -1.611 1.00 1.44 C ATOM 287 O PRO A 136 -10.656 -6.333 -0.492 1.00 1.36 O ATOM 288 CB PRO A 136 -9.966 -7.914 -2.866 1.00 1.53 C ATOM 289 CG PRO A 136 -9.011 -8.646 -1.974 1.00 1.32 C ATOM 290 CD PRO A 136 -7.847 -7.721 -1.704 1.00 1.05 C ATOM 0 HA PRO A 136 -9.826 -5.831 -3.570 1.00 1.38 H new ATOM 0 HB2 PRO A 136 -10.999 -8.136 -2.599 1.00 1.53 H new ATOM 0 HB3 PRO A 136 -9.835 -8.210 -3.907 1.00 1.53 H new ATOM 0 HG2 PRO A 136 -9.498 -8.932 -1.042 1.00 1.32 H new ATOM 0 HG3 PRO A 136 -8.669 -9.565 -2.450 1.00 1.32 H new ATOM 0 HD2 PRO A 136 -7.641 -7.644 -0.636 1.00 1.05 H new ATOM 0 HD3 PRO A 136 -6.935 -8.082 -2.179 1.00 1.05 H new ATOM 298 N LYS A 137 -11.214 -4.725 -1.966 1.00 1.71 N ATOM 299 CA LYS A 137 -12.103 -4.024 -1.050 1.00 1.92 C ATOM 300 C LYS A 137 -13.284 -3.429 -1.806 1.00 2.33 C ATOM 301 O LYS A 137 -13.102 -2.755 -2.822 1.00 2.38 O ATOM 302 CB LYS A 137 -11.358 -2.904 -0.308 1.00 1.82 C ATOM 303 CG LYS A 137 -10.336 -3.388 0.713 1.00 1.55 C ATOM 304 CD LYS A 137 -11.006 -4.134 1.857 1.00 2.12 C ATOM 305 CE LYS A 137 -10.009 -4.533 2.936 1.00 2.57 C ATOM 306 NZ LYS A 137 -9.421 -3.351 3.618 1.00 2.91 N ATOM 0 H LYS A 137 -11.149 -4.301 -2.891 1.00 1.71 H new ATOM 0 HA LYS A 137 -12.466 -4.748 -0.321 1.00 1.92 H new ATOM 0 HB2 LYS A 137 -10.851 -2.276 -1.041 1.00 1.82 H new ATOM 0 HB3 LYS A 137 -12.089 -2.274 0.200 1.00 1.82 H new ATOM 0 HG2 LYS A 137 -9.613 -4.041 0.225 1.00 1.55 H new ATOM 0 HG3 LYS A 137 -9.781 -2.536 1.107 1.00 1.55 H new ATOM 0 HD2 LYS A 137 -11.782 -3.506 2.294 1.00 2.12 H new ATOM 0 HD3 LYS A 137 -11.498 -5.026 1.470 1.00 2.12 H new ATOM 0 HE2 LYS A 137 -10.505 -5.166 3.672 1.00 2.57 H new ATOM 0 HE3 LYS A 137 -9.212 -5.128 2.490 1.00 2.57 H new ATOM 0 HZ1 LYS A 137 -8.925 -3.658 4.479 1.00 2.91 H new ATOM 0 HZ2 LYS A 137 -8.748 -2.881 2.979 1.00 2.91 H new ATOM 0 HZ3 LYS A 137 -10.178 -2.686 3.874 1.00 2.91 H new ATOM 320 N PRO A 138 -14.508 -3.664 -1.316 1.00 2.68 N ATOM 321 CA PRO A 138 -15.724 -3.099 -1.905 1.00 3.13 C ATOM 322 C PRO A 138 -15.914 -1.641 -1.500 1.00 3.34 C ATOM 323 O PRO A 138 -16.963 -1.249 -0.984 1.00 3.73 O ATOM 324 CB PRO A 138 -16.829 -3.973 -1.316 1.00 3.41 C ATOM 325 CG PRO A 138 -16.301 -4.396 0.012 1.00 3.26 C ATOM 326 CD PRO A 138 -14.805 -4.507 -0.144 1.00 2.74 C ATOM 0 HA PRO A 138 -15.705 -3.097 -2.995 1.00 3.13 H new ATOM 0 HB2 PRO A 138 -17.762 -3.419 -1.214 1.00 3.41 H new ATOM 0 HB3 PRO A 138 -17.037 -4.833 -1.953 1.00 3.41 H new ATOM 0 HG2 PRO A 138 -16.559 -3.669 0.782 1.00 3.26 H new ATOM 0 HG3 PRO A 138 -16.732 -5.350 0.316 1.00 3.26 H new ATOM 0 HD2 PRO A 138 -14.283 -4.153 0.745 1.00 2.74 H new ATOM 0 HD3 PRO A 138 -14.496 -5.540 -0.306 1.00 2.74 H new ATOM 334 N ASP A 139 -14.887 -0.847 -1.740 1.00 3.13 N ATOM 335 CA ASP A 139 -14.874 0.542 -1.314 1.00 3.36 C ATOM 336 C ASP A 139 -14.511 1.458 -2.472 1.00 3.32 C ATOM 337 O ASP A 139 -13.347 1.806 -2.666 1.00 3.52 O ATOM 338 CB ASP A 139 -13.885 0.725 -0.159 1.00 3.55 C ATOM 339 CG ASP A 139 -13.810 2.158 0.331 1.00 3.73 C ATOM 340 OD1 ASP A 139 -14.723 2.588 1.073 1.00 4.05 O ATOM 341 OD2 ASP A 139 -12.848 2.865 -0.033 1.00 4.05 O ATOM 0 H ASP A 139 -14.044 -1.143 -2.232 1.00 3.13 H new ATOM 0 HA ASP A 139 -15.873 0.809 -0.971 1.00 3.36 H new ATOM 0 HB2 ASP A 139 -14.176 0.078 0.668 1.00 3.55 H new ATOM 0 HB3 ASP A 139 -12.894 0.404 -0.481 1.00 3.55 H new ATOM 346 N GLU A 140 -15.505 1.822 -3.258 1.00 3.64 N ATOM 347 CA GLU A 140 -15.307 2.766 -4.342 1.00 4.17 C ATOM 348 C GLU A 140 -16.248 3.947 -4.158 1.00 4.51 C ATOM 349 O GLU A 140 -17.371 3.953 -4.663 1.00 5.18 O ATOM 350 CB GLU A 140 -15.538 2.096 -5.699 1.00 4.94 C ATOM 351 CG GLU A 140 -15.190 2.985 -6.884 1.00 5.46 C ATOM 352 CD GLU A 140 -15.385 2.288 -8.212 1.00 5.86 C ATOM 353 OE1 GLU A 140 -16.522 2.282 -8.724 1.00 5.95 O ATOM 354 OE2 GLU A 140 -14.405 1.736 -8.753 1.00 6.40 O ATOM 0 H GLU A 140 -16.461 1.478 -3.166 1.00 3.64 H new ATOM 0 HA GLU A 140 -14.277 3.121 -4.321 1.00 4.17 H new ATOM 0 HB2 GLU A 140 -14.942 1.185 -5.751 1.00 4.94 H new ATOM 0 HB3 GLU A 140 -16.584 1.797 -5.774 1.00 4.94 H new ATOM 0 HG2 GLU A 140 -15.809 3.882 -6.854 1.00 5.46 H new ATOM 0 HG3 GLU A 140 -14.153 3.310 -6.797 1.00 5.46 H new ATOM 361 N ARG A 141 -15.793 4.928 -3.396 1.00 4.44 N ATOM 362 CA ARG A 141 -16.590 6.109 -3.105 1.00 5.18 C ATOM 363 C ARG A 141 -16.679 7.006 -4.334 1.00 5.93 C ATOM 364 O ARG A 141 -15.767 7.786 -4.612 1.00 6.44 O ATOM 365 CB ARG A 141 -15.974 6.875 -1.934 1.00 5.74 C ATOM 366 CG ARG A 141 -15.908 6.065 -0.649 1.00 6.01 C ATOM 367 CD ARG A 141 -15.104 6.784 0.421 1.00 6.78 C ATOM 368 NE ARG A 141 -13.715 6.995 0.008 1.00 7.19 N ATOM 369 CZ ARG A 141 -12.920 7.939 0.513 1.00 8.07 C ATOM 370 NH1 ARG A 141 -13.366 8.751 1.464 1.00 8.61 N ATOM 371 NH2 ARG A 141 -11.676 8.066 0.069 1.00 8.64 N ATOM 0 H ARG A 141 -14.869 4.929 -2.965 1.00 4.44 H new ATOM 0 HA ARG A 141 -17.598 5.796 -2.833 1.00 5.18 H new ATOM 0 HB2 ARG A 141 -14.967 7.192 -2.207 1.00 5.74 H new ATOM 0 HB3 ARG A 141 -16.556 7.779 -1.755 1.00 5.74 H new ATOM 0 HG2 ARG A 141 -16.918 5.878 -0.283 1.00 6.01 H new ATOM 0 HG3 ARG A 141 -15.458 5.093 -0.853 1.00 6.01 H new ATOM 0 HD2 ARG A 141 -15.568 7.746 0.640 1.00 6.78 H new ATOM 0 HD3 ARG A 141 -15.125 6.203 1.343 1.00 6.78 H new ATOM 0 HE ARG A 141 -13.332 6.381 -0.711 1.00 7.19 H new ATOM 0 HH11 ARG A 141 -14.320 8.654 1.811 1.00 8.61 H new ATOM 0 HH12 ARG A 141 -12.754 9.472 1.847 1.00 8.61 H new ATOM 0 HH21 ARG A 141 -11.328 7.442 -0.659 1.00 8.64 H new ATOM 0 HH22 ARG A 141 -11.068 8.788 0.455 1.00 8.64 H new ATOM 385 N ALA A 142 -17.770 6.869 -5.080 1.00 6.32 N ATOM 386 CA ALA A 142 -17.974 7.644 -6.293 1.00 7.28 C ATOM 387 C ALA A 142 -19.458 7.889 -6.531 1.00 7.83 C ATOM 388 O ALA A 142 -19.960 8.950 -6.114 1.00 8.05 O ATOM 389 CB ALA A 142 -17.356 6.928 -7.483 1.00 7.79 C ATOM 390 OXT ALA A 142 -20.125 7.006 -7.117 1.00 8.28 O ATOM 0 H ALA A 142 -18.529 6.224 -4.862 1.00 6.32 H new ATOM 0 HA ALA A 142 -17.484 8.610 -6.173 1.00 7.28 H new ATOM 0 HB1 ALA A 142 -17.515 7.518 -8.386 1.00 7.79 H new ATOM 0 HB2 ALA A 142 -16.286 6.802 -7.316 1.00 7.79 H new ATOM 0 HB3 ALA A 142 -17.823 5.950 -7.602 1.00 7.79 H new TER 396 ALA A 142