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= -0.941 K(o=-0.94,f=-6.2!) USER MOD Single : A 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 16.690 4.545 -0.189 1.00 1.83 C HETATM 2 O ACE A 119 16.252 5.000 -1.244 1.00 2.58 O HETATM 3 CH3 ACE A 119 17.690 5.318 0.630 1.00 2.30 C HETATM 0 H1 ACE A 119 17.276 5.515 1.619 1.00 2.30 H new HETATM 0 H2 ACE A 119 18.606 4.736 0.730 1.00 2.30 H new HETATM 0 H3 ACE A 119 17.913 6.263 0.135 1.00 2.30 H new ATOM 7 N SER A 120 16.333 3.361 0.289 1.00 0.79 N ATOM 8 CA SER A 120 15.393 2.502 -0.416 1.00 0.48 C ATOM 9 C SER A 120 14.197 2.169 0.475 1.00 0.38 C ATOM 10 O SER A 120 13.246 1.527 0.037 1.00 0.44 O ATOM 11 CB SER A 120 16.102 1.218 -0.870 1.00 0.83 C ATOM 12 OG SER A 120 15.304 0.472 -1.774 1.00 1.27 O ATOM 0 H SER A 120 16.682 2.973 1.165 1.00 0.79 H new ATOM 0 HA SER A 120 15.023 3.030 -1.295 1.00 0.48 H new ATOM 0 HB2 SER A 120 17.049 1.473 -1.345 1.00 0.83 H new ATOM 0 HB3 SER A 120 16.337 0.605 -0.000 1.00 0.83 H new ATOM 0 HG SER A 120 15.786 -0.338 -2.044 1.00 1.27 H new ATOM 18 N ARG A 121 14.221 2.639 1.718 1.00 0.38 N ATOM 19 CA ARG A 121 13.140 2.345 2.659 1.00 0.33 C ATOM 20 C ARG A 121 11.859 3.050 2.230 1.00 0.25 C ATOM 21 O ARG A 121 10.764 2.693 2.664 1.00 0.26 O ATOM 22 CB ARG A 121 13.528 2.756 4.081 1.00 0.41 C ATOM 23 CG ARG A 121 14.753 2.027 4.612 1.00 1.22 C ATOM 24 CD ARG A 121 14.533 0.523 4.645 1.00 2.04 C ATOM 25 NE ARG A 121 15.708 -0.201 5.126 1.00 3.05 N ATOM 26 CZ ARG A 121 15.692 -1.485 5.487 1.00 3.89 C ATOM 27 NH1 ARG A 121 14.556 -2.176 5.456 1.00 3.88 N ATOM 28 NH2 ARG A 121 16.810 -2.078 5.889 1.00 4.83 N ATOM 0 H ARG A 121 14.969 3.220 2.097 1.00 0.38 H new ATOM 0 HA ARG A 121 12.965 1.269 2.654 1.00 0.33 H new ATOM 0 HB2 ARG A 121 13.717 3.829 4.101 1.00 0.41 H new ATOM 0 HB3 ARG A 121 12.686 2.568 4.747 1.00 0.41 H new ATOM 0 HG2 ARG A 121 15.615 2.256 3.985 1.00 1.22 H new ATOM 0 HG3 ARG A 121 14.984 2.384 5.615 1.00 1.22 H new ATOM 0 HD2 ARG A 121 13.682 0.297 5.288 1.00 2.04 H new ATOM 0 HD3 ARG A 121 14.279 0.174 3.644 1.00 2.04 H new ATOM 0 HE ARG A 121 16.591 0.305 5.189 1.00 3.05 H new ATOM 0 HH11 ARG A 121 13.692 -1.724 5.155 1.00 3.88 H new ATOM 0 HH12 ARG A 121 14.548 -3.158 5.733 1.00 3.88 H new ATOM 0 HH21 ARG A 121 17.683 -1.552 5.922 1.00 4.83 H new ATOM 0 HH22 ARG A 121 16.796 -3.060 6.165 1.00 4.83 H new ATOM 42 N GLN A 122 12.013 4.050 1.368 1.00 0.25 N ATOM 43 CA GLN A 122 10.877 4.731 0.769 1.00 0.22 C ATOM 44 C GLN A 122 10.037 3.746 -0.038 1.00 0.13 C ATOM 45 O GLN A 122 8.862 3.545 0.249 1.00 0.11 O ATOM 46 CB GLN A 122 11.358 5.875 -0.129 1.00 0.28 C ATOM 47 CG GLN A 122 10.246 6.573 -0.904 1.00 0.33 C ATOM 48 CD GLN A 122 9.278 7.340 -0.021 1.00 1.07 C ATOM 49 OE1 GLN A 122 9.040 6.982 1.134 1.00 2.08 O ATOM 50 NE2 GLN A 122 8.711 8.404 -0.561 1.00 1.48 N ATOM 0 H GLN A 122 12.921 4.406 1.069 1.00 0.25 H new ATOM 0 HA GLN A 122 10.260 5.147 1.565 1.00 0.22 H new ATOM 0 HB2 GLN A 122 11.874 6.612 0.486 1.00 0.28 H new ATOM 0 HB3 GLN A 122 12.088 5.483 -0.837 1.00 0.28 H new ATOM 0 HG2 GLN A 122 10.692 7.261 -1.623 1.00 0.33 H new ATOM 0 HG3 GLN A 122 9.691 5.829 -1.476 1.00 0.33 H new ATOM 0 HE21 GLN A 122 8.933 8.669 -1.521 1.00 1.48 H new ATOM 0 HE22 GLN A 122 8.051 8.961 -0.018 1.00 1.48 H new ATOM 59 N VAL A 123 10.650 3.108 -1.028 1.00 0.12 N ATOM 60 CA VAL A 123 9.934 2.158 -1.866 1.00 0.08 C ATOM 61 C VAL A 123 9.457 0.969 -1.034 1.00 0.05 C ATOM 62 O VAL A 123 8.389 0.421 -1.277 1.00 0.05 O ATOM 63 CB VAL A 123 10.789 1.668 -3.059 1.00 0.13 C ATOM 64 CG1 VAL A 123 12.016 0.896 -2.601 1.00 0.16 C ATOM 65 CG2 VAL A 123 9.943 0.819 -3.987 1.00 0.14 C ATOM 0 H VAL A 123 11.634 3.231 -1.268 1.00 0.12 H new ATOM 0 HA VAL A 123 9.070 2.680 -2.278 1.00 0.08 H new ATOM 0 HB VAL A 123 11.144 2.547 -3.597 1.00 0.13 H new ATOM 0 HG11 VAL A 123 12.587 0.571 -3.471 1.00 0.16 H new ATOM 0 HG12 VAL A 123 12.638 1.538 -1.978 1.00 0.16 H new ATOM 0 HG13 VAL A 123 11.704 0.024 -2.026 1.00 0.16 H new ATOM 0 HG21 VAL A 123 10.552 0.478 -4.824 1.00 0.14 H new ATOM 0 HG22 VAL A 123 9.559 -0.044 -3.442 1.00 0.14 H new ATOM 0 HG23 VAL A 123 9.109 1.411 -4.363 1.00 0.14 H new ATOM 75 N GLU A 124 10.251 0.604 -0.038 1.00 0.07 N ATOM 76 CA GLU A 124 9.901 -0.458 0.899 1.00 0.08 C ATOM 77 C GLU A 124 8.561 -0.178 1.582 1.00 0.05 C ATOM 78 O GLU A 124 7.789 -1.096 1.844 1.00 0.09 O ATOM 79 CB GLU A 124 10.993 -0.609 1.960 1.00 0.14 C ATOM 80 CG GLU A 124 12.345 -1.018 1.398 1.00 1.00 C ATOM 81 CD GLU A 124 12.321 -2.370 0.715 1.00 1.33 C ATOM 82 OE1 GLU A 124 12.009 -2.428 -0.493 1.00 2.28 O ATOM 83 OE2 GLU A 124 12.655 -3.378 1.376 1.00 1.43 O ATOM 0 H GLU A 124 11.157 1.035 0.145 1.00 0.07 H new ATOM 0 HA GLU A 124 9.812 -1.384 0.331 1.00 0.08 H new ATOM 0 HB2 GLU A 124 11.102 0.336 2.492 1.00 0.14 H new ATOM 0 HB3 GLU A 124 10.675 -1.352 2.692 1.00 0.14 H new ATOM 0 HG2 GLU A 124 12.679 -0.264 0.685 1.00 1.00 H new ATOM 0 HG3 GLU A 124 13.076 -1.039 2.206 1.00 1.00 H new ATOM 90 N LEU A 125 8.288 1.087 1.874 1.00 0.03 N ATOM 91 CA LEU A 125 7.033 1.446 2.521 1.00 0.05 C ATOM 92 C LEU A 125 5.953 1.766 1.485 1.00 0.05 C ATOM 93 O LEU A 125 4.772 1.572 1.736 1.00 0.09 O ATOM 94 CB LEU A 125 7.235 2.615 3.501 1.00 0.07 C ATOM 95 CG LEU A 125 7.504 3.987 2.880 1.00 0.06 C ATOM 96 CD1 LEU A 125 6.202 4.727 2.623 1.00 0.13 C ATOM 97 CD2 LEU A 125 8.414 4.805 3.778 1.00 0.09 C ATOM 0 H LEU A 125 8.909 1.872 1.677 1.00 0.03 H new ATOM 0 HA LEU A 125 6.691 0.586 3.097 1.00 0.05 H new ATOM 0 HB2 LEU A 125 6.347 2.692 4.128 1.00 0.07 H new ATOM 0 HB3 LEU A 125 8.069 2.369 4.159 1.00 0.07 H new ATOM 0 HG LEU A 125 8.004 3.838 1.923 1.00 0.06 H new ATOM 0 HD11 LEU A 125 6.418 5.700 2.181 1.00 0.13 H new ATOM 0 HD12 LEU A 125 5.583 4.147 1.939 1.00 0.13 H new ATOM 0 HD13 LEU A 125 5.670 4.866 3.564 1.00 0.13 H new ATOM 0 HD21 LEU A 125 8.596 5.778 3.322 1.00 0.09 H new ATOM 0 HD22 LEU A 125 7.939 4.942 4.749 1.00 0.09 H new ATOM 0 HD23 LEU A 125 9.362 4.283 3.908 1.00 0.09 H new ATOM 109 N GLU A 126 6.358 2.247 0.320 1.00 0.04 N ATOM 110 CA GLU A 126 5.407 2.563 -0.743 1.00 0.05 C ATOM 111 C GLU A 126 4.834 1.288 -1.333 1.00 0.04 C ATOM 112 O GLU A 126 3.638 1.195 -1.615 1.00 0.05 O ATOM 113 CB GLU A 126 6.096 3.372 -1.830 1.00 0.06 C ATOM 114 CG GLU A 126 6.540 4.737 -1.358 1.00 0.13 C ATOM 115 CD GLU A 126 5.487 5.810 -1.554 1.00 0.47 C ATOM 116 OE1 GLU A 126 4.528 5.870 -0.760 1.00 0.74 O ATOM 117 OE2 GLU A 126 5.615 6.606 -2.509 1.00 0.81 O ATOM 0 H GLU A 126 7.334 2.428 0.084 1.00 0.04 H new ATOM 0 HA GLU A 126 4.592 3.151 -0.321 1.00 0.05 H new ATOM 0 HB2 GLU A 126 6.963 2.819 -2.192 1.00 0.06 H new ATOM 0 HB3 GLU A 126 5.417 3.489 -2.674 1.00 0.06 H new ATOM 0 HG2 GLU A 126 6.800 4.682 -0.301 1.00 0.13 H new ATOM 0 HG3 GLU A 126 7.445 5.023 -1.894 1.00 0.13 H new ATOM 124 N ARG A 127 5.706 0.309 -1.502 1.00 0.03 N ATOM 125 CA ARG A 127 5.322 -0.997 -2.027 1.00 0.04 C ATOM 126 C ARG A 127 4.224 -1.628 -1.170 1.00 0.03 C ATOM 127 O ARG A 127 3.286 -2.229 -1.695 1.00 0.05 O ATOM 128 CB ARG A 127 6.536 -1.935 -2.086 1.00 0.04 C ATOM 129 CG ARG A 127 7.042 -2.357 -0.719 1.00 0.06 C ATOM 130 CD ARG A 127 8.169 -3.367 -0.811 1.00 0.12 C ATOM 131 NE ARG A 127 8.615 -3.792 0.515 1.00 1.21 N ATOM 132 CZ ARG A 127 9.418 -4.830 0.735 1.00 1.61 C ATOM 133 NH1 ARG A 127 9.877 -5.549 -0.281 1.00 1.38 N ATOM 134 NH2 ARG A 127 9.758 -5.153 1.975 1.00 2.65 N ATOM 0 H ARG A 127 6.698 0.393 -1.281 1.00 0.03 H new ATOM 0 HA ARG A 127 4.938 -0.850 -3.036 1.00 0.04 H new ATOM 0 HB2 ARG A 127 6.270 -2.825 -2.657 1.00 0.04 H new ATOM 0 HB3 ARG A 127 7.343 -1.439 -2.626 1.00 0.04 H new ATOM 0 HG2 ARG A 127 7.388 -1.478 -0.175 1.00 0.06 H new ATOM 0 HG3 ARG A 127 6.220 -2.784 -0.145 1.00 0.06 H new ATOM 0 HD2 ARG A 127 7.836 -4.235 -1.380 1.00 0.12 H new ATOM 0 HD3 ARG A 127 9.006 -2.931 -1.356 1.00 0.12 H new ATOM 0 HE ARG A 127 8.290 -3.259 1.322 1.00 1.21 H new ATOM 0 HH11 ARG A 127 9.615 -5.307 -1.237 1.00 1.38 H new ATOM 0 HH12 ARG A 127 10.492 -6.344 -0.107 1.00 1.38 H new ATOM 0 HH21 ARG A 127 9.404 -4.606 2.760 1.00 2.65 H new ATOM 0 HH22 ARG A 127 10.373 -5.949 2.144 1.00 2.65 H new ATOM 148 N GLU A 128 4.340 -1.483 0.149 1.00 0.03 N ATOM 149 CA GLU A 128 3.354 -2.042 1.056 1.00 0.03 C ATOM 150 C GLU A 128 2.100 -1.184 1.070 1.00 0.04 C ATOM 151 O GLU A 128 0.995 -1.717 1.051 1.00 0.07 O ATOM 152 CB GLU A 128 3.928 -2.206 2.464 1.00 0.07 C ATOM 153 CG GLU A 128 4.494 -0.937 3.052 1.00 0.09 C ATOM 154 CD GLU A 128 5.051 -1.133 4.443 1.00 0.24 C ATOM 155 OE1 GLU A 128 6.215 -1.566 4.564 1.00 0.39 O ATOM 156 OE2 GLU A 128 4.330 -0.859 5.422 1.00 0.42 O ATOM 0 H GLU A 128 5.104 -0.985 0.606 1.00 0.03 H new ATOM 0 HA GLU A 128 3.084 -3.035 0.696 1.00 0.03 H new ATOM 0 HB2 GLU A 128 3.144 -2.580 3.123 1.00 0.07 H new ATOM 0 HB3 GLU A 128 4.712 -2.963 2.439 1.00 0.07 H new ATOM 0 HG2 GLU A 128 5.282 -0.560 2.400 1.00 0.09 H new ATOM 0 HG3 GLU A 128 3.714 -0.176 3.082 1.00 0.09 H new ATOM 163 N LEU A 129 2.269 0.141 1.074 1.00 0.03 N ATOM 164 CA LEU A 129 1.135 1.055 0.968 1.00 0.05 C ATOM 165 C LEU A 129 0.270 0.672 -0.225 1.00 0.06 C ATOM 166 O LEU A 129 -0.935 0.462 -0.097 1.00 0.09 O ATOM 167 CB LEU A 129 1.615 2.496 0.799 1.00 0.06 C ATOM 168 CG LEU A 129 2.354 3.100 1.995 1.00 0.09 C ATOM 169 CD1 LEU A 129 2.922 4.455 1.625 1.00 0.11 C ATOM 170 CD2 LEU A 129 1.430 3.218 3.197 1.00 0.14 C ATOM 0 H LEU A 129 3.177 0.600 1.149 1.00 0.03 H new ATOM 0 HA LEU A 129 0.551 0.982 1.886 1.00 0.05 H new ATOM 0 HB2 LEU A 129 2.272 2.540 -0.069 1.00 0.06 H new ATOM 0 HB3 LEU A 129 0.751 3.122 0.577 1.00 0.06 H new ATOM 0 HG LEU A 129 3.176 2.437 2.265 1.00 0.09 H new ATOM 0 HD11 LEU A 129 3.446 4.876 2.483 1.00 0.11 H new ATOM 0 HD12 LEU A 129 3.618 4.343 0.794 1.00 0.11 H new ATOM 0 HD13 LEU A 129 2.111 5.122 1.332 1.00 0.11 H new ATOM 0 HD21 LEU A 129 1.977 3.650 4.035 1.00 0.14 H new ATOM 0 HD22 LEU A 129 0.586 3.860 2.945 1.00 0.14 H new ATOM 0 HD23 LEU A 129 1.064 2.229 3.473 1.00 0.14 H new ATOM 182 N ALA A 130 0.917 0.548 -1.376 1.00 0.07 N ATOM 183 CA ALA A 130 0.246 0.186 -2.616 1.00 0.11 C ATOM 184 C ALA A 130 -0.370 -1.207 -2.538 1.00 0.14 C ATOM 185 O ALA A 130 -1.325 -1.505 -3.248 1.00 0.19 O ATOM 186 CB ALA A 130 1.224 0.256 -3.775 1.00 0.13 C ATOM 0 H ALA A 130 1.921 0.696 -1.476 1.00 0.07 H new ATOM 0 HA ALA A 130 -0.562 0.899 -2.777 1.00 0.11 H new ATOM 0 HB1 ALA A 130 0.714 -0.016 -4.699 1.00 0.13 H new ATOM 0 HB2 ALA A 130 1.614 1.270 -3.861 1.00 0.13 H new ATOM 0 HB3 ALA A 130 2.048 -0.436 -3.598 1.00 0.13 H new ATOM 192 N GLU A 131 0.174 -2.047 -1.667 1.00 0.14 N ATOM 193 CA GLU A 131 -0.297 -3.412 -1.505 1.00 0.18 C ATOM 194 C GLU A 131 -1.638 -3.418 -0.772 1.00 0.22 C ATOM 195 O GLU A 131 -2.563 -4.135 -1.153 1.00 0.26 O ATOM 196 CB GLU A 131 0.780 -4.221 -0.759 1.00 0.17 C ATOM 197 CG GLU A 131 0.311 -4.924 0.504 1.00 0.23 C ATOM 198 CD GLU A 131 -0.210 -6.325 0.249 1.00 0.35 C ATOM 199 OE1 GLU A 131 0.618 -7.246 0.097 1.00 0.55 O ATOM 200 OE2 GLU A 131 -1.443 -6.514 0.215 1.00 0.56 O ATOM 0 H GLU A 131 0.952 -1.800 -1.055 1.00 0.14 H new ATOM 0 HA GLU A 131 -0.463 -3.879 -2.476 1.00 0.18 H new ATOM 0 HB2 GLU A 131 1.186 -4.968 -1.441 1.00 0.17 H new ATOM 0 HB3 GLU A 131 1.598 -3.550 -0.498 1.00 0.17 H new ATOM 0 HG2 GLU A 131 1.138 -4.974 1.213 1.00 0.23 H new ATOM 0 HG3 GLU A 131 -0.475 -4.331 0.972 1.00 0.23 H new ATOM 207 N LEU A 132 -1.744 -2.595 0.264 1.00 0.21 N ATOM 208 CA LEU A 132 -2.995 -2.459 1.004 1.00 0.25 C ATOM 209 C LEU A 132 -4.032 -1.764 0.138 1.00 0.29 C ATOM 210 O LEU A 132 -5.205 -2.128 0.129 1.00 0.35 O ATOM 211 CB LEU A 132 -2.786 -1.658 2.282 1.00 0.25 C ATOM 212 CG LEU A 132 -1.622 -2.119 3.144 1.00 0.23 C ATOM 213 CD1 LEU A 132 -0.665 -0.969 3.342 1.00 0.19 C ATOM 214 CD2 LEU A 132 -2.116 -2.648 4.478 1.00 0.32 C ATOM 0 H LEU A 132 -0.982 -2.013 0.611 1.00 0.21 H new ATOM 0 HA LEU A 132 -3.344 -3.457 1.270 1.00 0.25 H new ATOM 0 HB2 LEU A 132 -2.631 -0.612 2.017 1.00 0.25 H new ATOM 0 HB3 LEU A 132 -3.699 -1.704 2.876 1.00 0.25 H new ATOM 0 HG LEU A 132 -1.102 -2.934 2.640 1.00 0.23 H new ATOM 0 HD11 LEU A 132 0.172 -1.294 3.960 1.00 0.19 H new ATOM 0 HD12 LEU A 132 -0.293 -0.635 2.374 1.00 0.19 H new ATOM 0 HD13 LEU A 132 -1.182 -0.146 3.836 1.00 0.19 H new ATOM 0 HD21 LEU A 132 -1.266 -2.972 5.078 1.00 0.32 H new ATOM 0 HD22 LEU A 132 -2.653 -1.860 5.006 1.00 0.32 H new ATOM 0 HD23 LEU A 132 -2.784 -3.492 4.310 1.00 0.32 H new ATOM 226 N ARG A 133 -3.574 -0.745 -0.573 1.00 0.28 N ATOM 227 CA ARG A 133 -4.381 -0.024 -1.539 1.00 0.34 C ATOM 228 C ARG A 133 -4.859 -0.941 -2.659 1.00 0.40 C ATOM 229 O ARG A 133 -5.910 -0.721 -3.260 1.00 0.47 O ATOM 230 CB ARG A 133 -3.536 1.112 -2.097 1.00 0.31 C ATOM 231 CG ARG A 133 -3.221 2.164 -1.055 1.00 0.29 C ATOM 232 CD ARG A 133 -2.260 3.224 -1.574 1.00 1.03 C ATOM 233 NE ARG A 133 -2.731 3.873 -2.793 1.00 1.74 N ATOM 234 CZ ARG A 133 -2.016 4.763 -3.480 1.00 2.61 C ATOM 235 NH1 ARG A 133 -0.823 5.145 -3.040 1.00 3.04 N ATOM 236 NH2 ARG A 133 -2.503 5.286 -4.596 1.00 3.48 N ATOM 0 H ARG A 133 -2.620 -0.393 -0.493 1.00 0.28 H new ATOM 0 HA ARG A 133 -5.273 0.370 -1.052 1.00 0.34 H new ATOM 0 HB2 ARG A 133 -2.605 0.707 -2.494 1.00 0.31 H new ATOM 0 HB3 ARG A 133 -4.062 1.577 -2.931 1.00 0.31 H new ATOM 0 HG2 ARG A 133 -4.146 2.642 -0.734 1.00 0.29 H new ATOM 0 HG3 ARG A 133 -2.789 1.684 -0.177 1.00 0.29 H new ATOM 0 HD2 ARG A 133 -2.109 3.979 -0.802 1.00 1.03 H new ATOM 0 HD3 ARG A 133 -1.290 2.765 -1.765 1.00 1.03 H new ATOM 0 HE ARG A 133 -3.660 3.632 -3.139 1.00 1.74 H new ATOM 0 HH11 ARG A 133 -0.451 4.757 -2.173 1.00 3.04 H new ATOM 0 HH12 ARG A 133 -0.279 5.827 -3.569 1.00 3.04 H new ATOM 0 HH21 ARG A 133 -3.426 5.007 -4.930 1.00 3.48 H new ATOM 0 HH22 ARG A 133 -1.955 5.967 -5.121 1.00 3.48 H new ATOM 250 N ALA A 134 -4.074 -1.970 -2.925 1.00 0.41 N ATOM 251 CA ALA A 134 -4.406 -2.962 -3.936 1.00 0.49 C ATOM 252 C ALA A 134 -5.443 -3.950 -3.419 1.00 0.60 C ATOM 253 O ALA A 134 -6.020 -4.715 -4.192 1.00 0.80 O ATOM 254 CB ALA A 134 -3.157 -3.700 -4.372 1.00 0.47 C ATOM 0 H ALA A 134 -3.189 -2.143 -2.448 1.00 0.41 H new ATOM 0 HA ALA A 134 -4.833 -2.441 -4.793 1.00 0.49 H new ATOM 0 HB1 ALA A 134 -3.417 -4.440 -5.129 1.00 0.47 H new ATOM 0 HB2 ALA A 134 -2.442 -2.991 -4.789 1.00 0.47 H new ATOM 0 HB3 ALA A 134 -2.712 -4.201 -3.512 1.00 0.47 H new ATOM 260 N ARG A 135 -5.676 -3.945 -2.113 1.00 0.53 N ATOM 261 CA ARG A 135 -6.675 -4.803 -1.523 1.00 0.63 C ATOM 262 C ARG A 135 -8.056 -4.205 -1.733 1.00 0.85 C ATOM 263 O ARG A 135 -8.209 -2.992 -1.889 1.00 0.93 O ATOM 264 CB ARG A 135 -6.403 -4.999 -0.033 1.00 0.61 C ATOM 265 CG ARG A 135 -5.102 -5.725 0.250 1.00 0.73 C ATOM 266 CD ARG A 135 -4.747 -5.682 1.728 1.00 1.15 C ATOM 267 NE ARG A 135 -3.406 -6.200 1.990 1.00 1.91 N ATOM 268 CZ ARG A 135 -2.920 -6.441 3.209 1.00 2.55 C ATOM 269 NH1 ARG A 135 -3.662 -6.211 4.287 1.00 2.67 N ATOM 270 NH2 ARG A 135 -1.690 -6.916 3.344 1.00 3.53 N ATOM 0 H ARG A 135 -5.181 -3.352 -1.447 1.00 0.53 H new ATOM 0 HA ARG A 135 -6.631 -5.778 -2.009 1.00 0.63 H new ATOM 0 HB2 ARG A 135 -6.381 -4.025 0.456 1.00 0.61 H new ATOM 0 HB3 ARG A 135 -7.227 -5.559 0.409 1.00 0.61 H new ATOM 0 HG2 ARG A 135 -5.185 -6.762 -0.075 1.00 0.73 H new ATOM 0 HG3 ARG A 135 -4.298 -5.273 -0.331 1.00 0.73 H new ATOM 0 HD2 ARG A 135 -4.814 -4.655 2.086 1.00 1.15 H new ATOM 0 HD3 ARG A 135 -5.476 -6.264 2.292 1.00 1.15 H new ATOM 0 HE ARG A 135 -2.803 -6.390 1.190 1.00 1.91 H new ATOM 0 HH11 ARG A 135 -4.610 -5.848 4.186 1.00 2.67 H new ATOM 0 HH12 ARG A 135 -3.284 -6.398 5.216 1.00 2.67 H new ATOM 0 HH21 ARG A 135 -1.119 -7.096 2.518 1.00 3.53 H new ATOM 0 HH22 ARG A 135 -1.314 -7.102 4.274 1.00 3.53 H new ATOM 284 N PRO A 136 -9.072 -5.057 -1.747 1.00 1.05 N ATOM 285 CA PRO A 136 -10.443 -4.639 -1.966 1.00 1.38 C ATOM 286 C PRO A 136 -11.050 -4.065 -0.694 1.00 1.44 C ATOM 287 O PRO A 136 -11.233 -4.777 0.298 1.00 1.36 O ATOM 288 CB PRO A 136 -11.150 -5.930 -2.380 1.00 1.53 C ATOM 289 CG PRO A 136 -10.290 -7.059 -1.892 1.00 1.32 C ATOM 290 CD PRO A 136 -8.944 -6.488 -1.511 1.00 1.05 C ATOM 0 HA PRO A 136 -10.531 -3.851 -2.713 1.00 1.38 H new ATOM 0 HB2 PRO A 136 -12.147 -5.984 -1.943 1.00 1.53 H new ATOM 0 HB3 PRO A 136 -11.273 -5.975 -3.462 1.00 1.53 H new ATOM 0 HG2 PRO A 136 -10.753 -7.548 -1.035 1.00 1.32 H new ATOM 0 HG3 PRO A 136 -10.177 -7.816 -2.668 1.00 1.32 H new ATOM 0 HD2 PRO A 136 -8.705 -6.698 -0.468 1.00 1.05 H new ATOM 0 HD3 PRO A 136 -8.145 -6.919 -2.114 1.00 1.05 H new ATOM 298 N LYS A 137 -11.390 -2.787 -0.743 1.00 1.71 N ATOM 299 CA LYS A 137 -11.841 -2.051 0.431 1.00 1.92 C ATOM 300 C LYS A 137 -12.642 -0.832 -0.004 1.00 2.33 C ATOM 301 O LYS A 137 -12.502 -0.368 -1.136 1.00 2.38 O ATOM 302 CB LYS A 137 -10.646 -1.560 1.266 1.00 1.82 C ATOM 303 CG LYS A 137 -9.776 -2.655 1.869 1.00 1.55 C ATOM 304 CD LYS A 137 -8.638 -2.067 2.694 1.00 2.12 C ATOM 305 CE LYS A 137 -7.733 -1.179 1.853 1.00 2.57 C ATOM 306 NZ LYS A 137 -6.652 -0.564 2.665 1.00 2.91 N ATOM 0 H LYS A 137 -11.362 -2.229 -1.597 1.00 1.71 H new ATOM 0 HA LYS A 137 -12.454 -2.724 1.031 1.00 1.92 H new ATOM 0 HB2 LYS A 137 -10.020 -0.928 0.636 1.00 1.82 H new ATOM 0 HB3 LYS A 137 -11.022 -0.932 2.074 1.00 1.82 H new ATOM 0 HG2 LYS A 137 -10.387 -3.303 2.498 1.00 1.55 H new ATOM 0 HG3 LYS A 137 -9.367 -3.277 1.073 1.00 1.55 H new ATOM 0 HD2 LYS A 137 -9.049 -1.488 3.521 1.00 2.12 H new ATOM 0 HD3 LYS A 137 -8.051 -2.874 3.131 1.00 2.12 H new ATOM 0 HE2 LYS A 137 -7.293 -1.768 1.048 1.00 2.57 H new ATOM 0 HE3 LYS A 137 -8.327 -0.394 1.385 1.00 2.57 H new ATOM 0 HZ1 LYS A 137 -6.057 0.033 2.056 1.00 2.91 H new ATOM 0 HZ2 LYS A 137 -7.072 0.018 3.418 1.00 2.91 H new ATOM 0 HZ3 LYS A 137 -6.069 -1.313 3.091 1.00 2.91 H new ATOM 320 N PRO A 138 -13.471 -0.283 0.893 1.00 2.68 N ATOM 321 CA PRO A 138 -14.182 0.957 0.648 1.00 3.13 C ATOM 322 C PRO A 138 -13.350 2.153 1.084 1.00 3.34 C ATOM 323 O PRO A 138 -13.842 3.093 1.709 1.00 3.73 O ATOM 324 CB PRO A 138 -15.438 0.811 1.504 1.00 3.41 C ATOM 325 CG PRO A 138 -15.069 -0.128 2.613 1.00 3.26 C ATOM 326 CD PRO A 138 -13.788 -0.829 2.220 1.00 2.74 C ATOM 0 HA PRO A 138 -14.405 1.127 -0.405 1.00 3.13 H new ATOM 0 HB2 PRO A 138 -15.757 1.776 1.898 1.00 3.41 H new ATOM 0 HB3 PRO A 138 -16.268 0.417 0.917 1.00 3.41 H new ATOM 0 HG2 PRO A 138 -14.934 0.418 3.547 1.00 3.26 H new ATOM 0 HG3 PRO A 138 -15.865 -0.853 2.780 1.00 3.26 H new ATOM 0 HD2 PRO A 138 -12.989 -0.629 2.934 1.00 2.74 H new ATOM 0 HD3 PRO A 138 -13.920 -1.910 2.185 1.00 2.74 H new ATOM 334 N ASP A 139 -12.079 2.095 0.735 1.00 3.13 N ATOM 335 CA ASP A 139 -11.108 3.096 1.145 1.00 3.36 C ATOM 336 C ASP A 139 -10.733 3.987 -0.024 1.00 3.32 C ATOM 337 O ASP A 139 -9.556 4.104 -0.377 1.00 3.52 O ATOM 338 CB ASP A 139 -9.857 2.422 1.715 1.00 3.55 C ATOM 339 CG ASP A 139 -10.058 1.910 3.125 1.00 3.73 C ATOM 340 OD1 ASP A 139 -10.720 0.867 3.302 1.00 4.05 O ATOM 341 OD2 ASP A 139 -9.550 2.549 4.068 1.00 4.05 O ATOM 0 H ASP A 139 -11.688 1.351 0.157 1.00 3.13 H new ATOM 0 HA ASP A 139 -11.560 3.714 1.921 1.00 3.36 H new ATOM 0 HB2 ASP A 139 -9.571 1.592 1.069 1.00 3.55 H new ATOM 0 HB3 ASP A 139 -9.031 3.133 1.706 1.00 3.55 H new ATOM 346 N GLU A 140 -11.746 4.608 -0.618 1.00 3.64 N ATOM 347 CA GLU A 140 -11.564 5.499 -1.755 1.00 4.17 C ATOM 348 C GLU A 140 -10.937 4.766 -2.935 1.00 4.51 C ATOM 349 O GLU A 140 -9.926 5.197 -3.493 1.00 5.18 O ATOM 350 CB GLU A 140 -10.732 6.721 -1.359 1.00 4.94 C ATOM 351 CG GLU A 140 -11.542 7.832 -0.702 1.00 5.46 C ATOM 352 CD GLU A 140 -12.275 7.379 0.544 1.00 5.86 C ATOM 353 OE1 GLU A 140 -11.684 7.439 1.643 1.00 6.40 O ATOM 354 OE2 GLU A 140 -13.451 6.965 0.434 1.00 5.95 O ATOM 0 H GLU A 140 -12.717 4.507 -0.323 1.00 3.64 H new ATOM 0 HA GLU A 140 -12.548 5.848 -2.070 1.00 4.17 H new ATOM 0 HB2 GLU A 140 -9.944 6.406 -0.675 1.00 4.94 H new ATOM 0 HB3 GLU A 140 -10.242 7.119 -2.248 1.00 4.94 H new ATOM 0 HG2 GLU A 140 -10.876 8.655 -0.445 1.00 5.46 H new ATOM 0 HG3 GLU A 140 -12.265 8.219 -1.420 1.00 5.46 H new ATOM 361 N ARG A 141 -11.549 3.651 -3.306 1.00 4.44 N ATOM 362 CA ARG A 141 -11.116 2.888 -4.462 1.00 5.18 C ATOM 363 C ARG A 141 -12.300 2.602 -5.371 1.00 5.93 C ATOM 364 O ARG A 141 -13.256 1.934 -4.970 1.00 6.44 O ATOM 365 CB ARG A 141 -10.457 1.570 -4.049 1.00 5.74 C ATOM 366 CG ARG A 141 -10.034 0.730 -5.244 1.00 6.01 C ATOM 367 CD ARG A 141 -9.458 -0.611 -4.826 1.00 6.78 C ATOM 368 NE ARG A 141 -9.094 -1.422 -5.987 1.00 7.19 N ATOM 369 CZ ARG A 141 -8.476 -2.597 -5.913 1.00 8.07 C ATOM 370 NH1 ARG A 141 -8.174 -3.114 -4.732 1.00 8.61 N ATOM 371 NH2 ARG A 141 -8.164 -3.257 -7.022 1.00 8.64 N ATOM 0 H ARG A 141 -12.352 3.254 -2.818 1.00 4.44 H new ATOM 0 HA ARG A 141 -10.378 3.486 -4.997 1.00 5.18 H new ATOM 0 HB2 ARG A 141 -9.584 1.782 -3.431 1.00 5.74 H new ATOM 0 HB3 ARG A 141 -11.151 0.997 -3.434 1.00 5.74 H new ATOM 0 HG2 ARG A 141 -10.893 0.568 -5.895 1.00 6.01 H new ATOM 0 HG3 ARG A 141 -9.292 1.277 -5.826 1.00 6.01 H new ATOM 0 HD2 ARG A 141 -8.579 -0.452 -4.202 1.00 6.78 H new ATOM 0 HD3 ARG A 141 -10.187 -1.148 -4.219 1.00 6.78 H new ATOM 0 HE ARG A 141 -9.329 -1.064 -6.913 1.00 7.19 H new ATOM 0 HH11 ARG A 141 -8.415 -2.611 -3.878 1.00 8.61 H new ATOM 0 HH12 ARG A 141 -7.700 -4.015 -4.676 1.00 8.61 H new ATOM 0 HH21 ARG A 141 -8.398 -2.863 -7.933 1.00 8.64 H new ATOM 0 HH22 ARG A 141 -7.690 -4.158 -6.963 1.00 8.64 H new ATOM 385 N ALA A 142 -12.237 3.110 -6.588 1.00 6.32 N ATOM 386 CA ALA A 142 -13.292 2.889 -7.556 1.00 7.28 C ATOM 387 C ALA A 142 -12.882 1.800 -8.535 1.00 7.83 C ATOM 388 O ALA A 142 -12.362 2.136 -9.618 1.00 8.05 O ATOM 389 CB ALA A 142 -13.618 4.180 -8.288 1.00 7.79 C ATOM 390 OXT ALA A 142 -13.057 0.606 -8.203 1.00 8.28 O ATOM 0 H ALA A 142 -11.463 3.680 -6.929 1.00 6.32 H new ATOM 0 HA ALA A 142 -14.190 2.561 -7.032 1.00 7.28 H new ATOM 0 HB1 ALA A 142 -14.412 3.997 -9.012 1.00 7.79 H new ATOM 0 HB2 ALA A 142 -13.947 4.932 -7.571 1.00 7.79 H new ATOM 0 HB3 ALA A 142 -12.729 4.538 -8.808 1.00 7.79 H new TER 396 ALA A 142