USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 261 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: X 16 LYS NZ :NH3+ -137:sc= -1.34 (180deg=-5.09!) USER MOD Set 1.2: X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 1 ALA N :NH3+ 169:sc= -0.14 (180deg=-0.27) USER MOD Single : X 3 LYS NZ :NH3+ -123:sc= -0.616 (180deg=-2.58!) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ -156:sc= -0.0739 (180deg=-0.49) USER MOD Single : X 9 LYS NZ :NH3+ 149:sc= -0.866 (180deg=-1.5) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= -1.4! C(o=-1.4!,f=-4.4!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 62.709 14.364 -2.846 1.00 0.00 N ATOM 2 CA ALA X 1 63.330 13.503 -1.845 1.00 0.00 C ATOM 3 C ALA X 1 64.002 12.307 -2.510 1.00 0.00 C ATOM 4 O ALA X 1 64.273 11.297 -1.861 1.00 0.00 O ATOM 5 CB ALA X 1 62.280 13.025 -0.855 1.00 0.00 C ATOM 0 H1 ALA X 1 62.103 15.065 -2.373 1.00 0.00 H new ATOM 0 H2 ALA X 1 63.448 14.855 -3.388 1.00 0.00 H new ATOM 0 H3 ALA X 1 62.133 13.787 -3.491 1.00 0.00 H new ATOM 0 HA ALA X 1 64.091 14.076 -1.315 1.00 0.00 H new ATOM 0 HB1 ALA X 1 62.749 12.382 -0.110 1.00 0.00 H new ATOM 0 HB2 ALA X 1 61.828 13.885 -0.360 1.00 0.00 H new ATOM 0 HB3 ALA X 1 61.509 12.465 -1.384 1.00 0.00 H new ATOM 13 N TRP X 2 64.261 12.432 -3.809 1.00 0.00 N ATOM 14 CA TRP X 2 64.900 11.361 -4.571 1.00 0.00 C ATOM 15 C TRP X 2 63.943 10.184 -4.739 1.00 0.00 C ATOM 16 O TRP X 2 63.425 9.945 -5.830 1.00 0.00 O ATOM 17 CB TRP X 2 66.194 10.903 -3.876 1.00 0.00 C ATOM 18 CG TRP X 2 66.892 12.088 -3.288 1.00 0.00 C ATOM 19 CD1 TRP X 2 66.973 12.364 -1.964 1.00 0.00 C ATOM 20 CD2 TRP X 2 67.605 13.156 -3.975 1.00 0.00 C ATOM 21 NE1 TRP X 2 67.691 13.535 -1.791 1.00 0.00 N ATOM 22 CE2 TRP X 2 68.103 14.065 -2.996 1.00 0.00 C ATOM 23 CE3 TRP X 2 67.868 13.430 -5.341 1.00 0.00 C ATOM 24 CZ2 TRP X 2 68.839 15.206 -3.362 1.00 0.00 C ATOM 25 CZ3 TRP X 2 68.609 14.577 -5.713 1.00 0.00 C ATOM 26 CH2 TRP X 2 69.093 15.463 -4.724 1.00 0.00 C ATOM 0 H TRP X 2 64.039 13.263 -4.356 1.00 0.00 H new ATOM 0 HA TRP X 2 65.155 11.745 -5.558 1.00 0.00 H new ATOM 0 HB2 TRP X 2 65.963 10.179 -3.094 1.00 0.00 H new ATOM 0 HB3 TRP X 2 66.846 10.402 -4.592 1.00 0.00 H new ATOM 0 HD1 TRP X 2 66.546 11.767 -1.172 1.00 0.00 H new ATOM 0 HE1 TRP X 2 67.891 13.955 -0.883 1.00 0.00 H new ATOM 0 HE3 TRP X 2 67.500 12.759 -6.103 1.00 0.00 H new ATOM 0 HZ2 TRP X 2 69.207 15.881 -2.604 1.00 0.00 H new ATOM 0 HZ3 TRP X 2 68.805 14.776 -6.756 1.00 0.00 H new ATOM 0 HH2 TRP X 2 69.658 16.337 -5.012 1.00 0.00 H new ATOM 37 N LYS X 3 63.708 9.454 -3.654 1.00 0.00 N ATOM 38 CA LYS X 3 62.807 8.309 -3.698 1.00 0.00 C ATOM 39 C LYS X 3 61.358 8.778 -3.774 1.00 0.00 C ATOM 40 O LYS X 3 60.429 7.971 -3.716 1.00 0.00 O ATOM 41 CB LYS X 3 63.002 7.436 -2.456 1.00 0.00 C ATOM 42 CG LYS X 3 62.734 8.264 -1.197 1.00 0.00 C ATOM 43 CD LYS X 3 63.167 7.468 0.037 1.00 0.00 C ATOM 44 CE LYS X 3 62.881 8.283 1.299 1.00 0.00 C ATOM 45 NZ LYS X 3 61.408 8.351 1.523 1.00 0.00 N ATOM 0 H LYS X 3 64.125 9.633 -2.741 1.00 0.00 H new ATOM 0 HA LYS X 3 63.037 7.722 -4.587 1.00 0.00 H new ATOM 0 HB2 LYS X 3 62.327 6.581 -2.491 1.00 0.00 H new ATOM 0 HB3 LYS X 3 64.017 7.040 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS X 3 63.280 9.206 -1.245 1.00 0.00 H new ATOM 0 HG3 LYS X 3 61.675 8.512 -1.130 1.00 0.00 H new ATOM 0 HD2 LYS X 3 62.633 6.519 0.076 1.00 0.00 H new ATOM 0 HD3 LYS X 3 64.230 7.233 -0.024 1.00 0.00 H new ATOM 0 HE2 LYS X 3 63.370 7.825 2.159 1.00 0.00 H new ATOM 0 HE3 LYS X 3 63.291 9.288 1.197 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 61.108 9.346 1.563 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 60.916 7.872 0.742 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 61.171 7.882 2.421 1.00 0.00 H new ATOM 59 N GLU X 4 61.172 10.088 -3.909 1.00 0.00 N ATOM 60 CA GLU X 4 59.830 10.655 -3.996 1.00 0.00 C ATOM 61 C GLU X 4 58.955 10.158 -2.849 1.00 0.00 C ATOM 62 O GLU X 4 57.763 9.908 -3.028 1.00 0.00 O ATOM 63 CB GLU X 4 59.186 10.271 -5.330 1.00 0.00 C ATOM 64 CG GLU X 4 60.137 10.623 -6.475 1.00 0.00 C ATOM 65 CD GLU X 4 59.471 10.292 -7.812 1.00 0.00 C ATOM 66 OE1 GLU X 4 59.133 9.137 -8.012 1.00 0.00 O ATOM 67 OE2 GLU X 4 59.308 11.200 -8.610 1.00 0.00 O ATOM 0 H GLU X 4 61.927 10.772 -3.960 1.00 0.00 H new ATOM 0 HA GLU X 4 59.914 11.740 -3.928 1.00 0.00 H new ATOM 0 HB2 GLU X 4 58.962 9.204 -5.344 1.00 0.00 H new ATOM 0 HB3 GLU X 4 58.240 10.797 -5.454 1.00 0.00 H new ATOM 0 HG2 GLU X 4 60.393 11.682 -6.437 1.00 0.00 H new ATOM 0 HG3 GLU X 4 61.068 10.066 -6.373 1.00 0.00 H new ATOM 74 N LYS X 5 59.552 10.024 -1.669 1.00 0.00 N ATOM 75 CA LYS X 5 58.814 9.562 -0.502 1.00 0.00 C ATOM 76 C LYS X 5 58.100 8.254 -0.809 1.00 0.00 C ATOM 77 O LYS X 5 56.985 8.031 -0.339 1.00 0.00 O ATOM 78 CB LYS X 5 57.778 10.611 -0.100 1.00 0.00 C ATOM 79 CG LYS X 5 58.457 11.975 0.046 1.00 0.00 C ATOM 80 CD LYS X 5 57.412 13.030 0.413 1.00 0.00 C ATOM 81 CE LYS X 5 58.114 14.337 0.787 1.00 0.00 C ATOM 82 NZ LYS X 5 57.098 15.412 0.969 1.00 0.00 N ATOM 0 H LYS X 5 60.537 10.227 -1.497 1.00 0.00 H new ATOM 0 HA LYS X 5 59.520 9.403 0.314 1.00 0.00 H new ATOM 0 HB2 LYS X 5 56.990 10.665 -0.851 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.304 10.327 0.840 1.00 0.00 H new ATOM 0 HG2 LYS X 5 59.228 11.929 0.815 1.00 0.00 H new ATOM 0 HG3 LYS X 5 58.953 12.248 -0.886 1.00 0.00 H new ATOM 0 HD2 LYS X 5 56.737 13.195 -0.426 1.00 0.00 H new ATOM 0 HD3 LYS X 5 56.804 12.680 1.247 1.00 0.00 H new ATOM 0 HE2 LYS X 5 58.687 14.205 1.704 1.00 0.00 H new ATOM 0 HE3 LYS X 5 58.821 14.619 0.007 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 57.575 16.301 1.223 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 56.569 15.544 0.083 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 56.440 15.143 1.728 1.00 0.00 H new ATOM 96 N ILE X 6 58.744 7.398 -1.610 1.00 0.00 N ATOM 97 CA ILE X 6 58.160 6.108 -2.001 1.00 0.00 C ATOM 98 C ILE X 6 56.655 6.248 -2.215 1.00 0.00 C ATOM 99 O ILE X 6 55.877 5.373 -1.837 1.00 0.00 O ATOM 100 CB ILE X 6 58.430 5.002 -0.949 1.00 0.00 C ATOM 101 CG1 ILE X 6 57.907 5.435 0.435 1.00 0.00 C ATOM 102 CG2 ILE X 6 59.938 4.736 -0.868 1.00 0.00 C ATOM 103 CD1 ILE X 6 57.985 4.261 1.421 1.00 0.00 C ATOM 0 H ILE X 6 59.670 7.574 -2.001 1.00 0.00 H new ATOM 0 HA ILE X 6 58.640 5.811 -2.933 1.00 0.00 H new ATOM 0 HB ILE X 6 57.910 4.093 -1.250 1.00 0.00 H new ATOM 0 HG12 ILE X 6 58.495 6.273 0.809 1.00 0.00 H new ATOM 0 HG13 ILE X 6 56.877 5.781 0.351 1.00 0.00 H new ATOM 0 HG21 ILE X 6 60.131 3.959 -0.129 1.00 0.00 H new ATOM 0 HG22 ILE X 6 60.303 4.409 -1.842 1.00 0.00 H new ATOM 0 HG23 ILE X 6 60.454 5.651 -0.576 1.00 0.00 H new ATOM 0 HD11 ILE X 6 57.613 4.579 2.395 1.00 0.00 H new ATOM 0 HD12 ILE X 6 57.377 3.435 1.052 1.00 0.00 H new ATOM 0 HD13 ILE X 6 59.021 3.935 1.517 1.00 0.00 H new ATOM 115 N ARG X 7 56.275 7.384 -2.800 1.00 0.00 N ATOM 116 CA ARG X 7 54.877 7.714 -3.062 1.00 0.00 C ATOM 117 C ARG X 7 54.169 8.072 -1.779 1.00 0.00 C ATOM 118 O ARG X 7 53.094 7.535 -1.499 1.00 0.00 O ATOM 119 CB ARG X 7 54.100 6.560 -3.717 1.00 0.00 C ATOM 120 CG ARG X 7 54.887 5.995 -4.904 1.00 0.00 C ATOM 121 CD ARG X 7 53.980 5.079 -5.729 1.00 0.00 C ATOM 122 NE ARG X 7 54.765 4.474 -6.843 1.00 0.00 N ATOM 123 CZ ARG X 7 54.209 3.597 -7.631 1.00 0.00 C ATOM 124 NH1 ARG X 7 54.751 2.420 -7.783 1.00 0.00 N ATOM 125 NH2 ARG X 7 53.110 3.896 -8.268 1.00 0.00 N ATOM 0 H ARG X 7 56.931 8.102 -3.106 1.00 0.00 H new ATOM 0 HA ARG X 7 54.897 8.558 -3.752 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.918 5.773 -2.985 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.125 6.914 -4.053 1.00 0.00 H new ATOM 0 HG2 ARG X 7 55.262 6.808 -5.525 1.00 0.00 H new ATOM 0 HG3 ARG X 7 55.755 5.440 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.564 4.295 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.139 5.646 -6.129 1.00 0.00 H new ATOM 0 HE ARG X 7 55.737 4.746 -6.988 1.00 0.00 H new ATOM 0 HH11 ARG X 7 55.610 2.186 -7.285 1.00 0.00 H new ATOM 0 HH12 ARG X 7 54.316 1.734 -8.400 1.00 0.00 H new ATOM 0 HH21 ARG X 7 52.686 4.816 -8.149 1.00 0.00 H new ATOM 0 HH22 ARG X 7 52.675 3.210 -8.885 1.00 0.00 H new ATOM 139 N LYS X 8 54.726 8.975 -0.976 1.00 0.00 N ATOM 140 CA LYS X 8 54.023 9.311 0.250 1.00 0.00 C ATOM 141 C LYS X 8 53.878 8.055 1.084 1.00 0.00 C ATOM 142 O LYS X 8 54.582 7.069 0.863 1.00 0.00 O ATOM 143 CB LYS X 8 52.680 9.959 -0.120 1.00 0.00 C ATOM 144 CG LYS X 8 52.672 11.469 0.241 1.00 0.00 C ATOM 145 CD LYS X 8 53.716 12.219 -0.606 1.00 0.00 C ATOM 146 CE LYS X 8 53.460 13.728 -0.529 1.00 0.00 C ATOM 147 NZ LYS X 8 52.199 14.057 -1.252 1.00 0.00 N ATOM 0 H LYS X 8 55.608 9.460 -1.139 1.00 0.00 H new ATOM 0 HA LYS X 8 54.572 10.033 0.854 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.494 9.836 -1.187 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.871 9.452 0.405 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.681 11.888 0.066 1.00 0.00 H new ATOM 0 HG3 LYS X 8 52.890 11.599 1.301 1.00 0.00 H new ATOM 0 HD2 LYS X 8 54.720 11.992 -0.247 1.00 0.00 H new ATOM 0 HD3 LYS X 8 53.665 11.885 -1.642 1.00 0.00 H new ATOM 0 HE2 LYS X 8 53.387 14.042 0.512 1.00 0.00 H new ATOM 0 HE3 LYS X 8 54.296 14.272 -0.968 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 52.222 15.051 -1.556 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 52.107 13.443 -2.086 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 51.387 13.907 -0.620 1.00 0.00 H new ATOM 161 N LYS X 9 52.964 8.082 2.022 1.00 0.00 N ATOM 162 CA LYS X 9 52.720 6.942 2.870 1.00 0.00 C ATOM 163 C LYS X 9 51.281 6.947 3.063 1.00 0.00 C ATOM 164 O LYS X 9 50.789 7.464 4.063 1.00 0.00 O ATOM 165 CB LYS X 9 53.464 7.054 4.210 1.00 0.00 C ATOM 166 CG LYS X 9 54.952 6.730 4.012 1.00 0.00 C ATOM 167 CD LYS X 9 55.755 7.202 5.229 1.00 0.00 C ATOM 168 CE LYS X 9 55.196 6.564 6.505 1.00 0.00 C ATOM 169 NZ LYS X 9 54.909 5.123 6.260 1.00 0.00 N ATOM 0 H LYS X 9 52.372 8.889 2.218 1.00 0.00 H new ATOM 0 HA LYS X 9 53.081 6.015 2.425 1.00 0.00 H new ATOM 0 HB2 LYS X 9 53.353 8.060 4.614 1.00 0.00 H new ATOM 0 HB3 LYS X 9 53.027 6.369 4.936 1.00 0.00 H new ATOM 0 HG2 LYS X 9 55.084 5.657 3.872 1.00 0.00 H new ATOM 0 HG3 LYS X 9 55.322 7.217 3.110 1.00 0.00 H new ATOM 0 HD2 LYS X 9 56.805 6.934 5.108 1.00 0.00 H new ATOM 0 HD3 LYS X 9 55.710 8.288 5.306 1.00 0.00 H new ATOM 0 HE2 LYS X 9 55.912 6.669 7.320 1.00 0.00 H new ATOM 0 HE3 LYS X 9 54.286 7.079 6.812 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 55.043 4.588 7.141 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 53.927 5.015 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 55.556 4.759 5.532 1.00 0.00 H new ATOM 183 N LEU X 10 50.566 6.513 2.017 1.00 0.00 N ATOM 184 CA LEU X 10 49.157 6.662 2.093 1.00 0.00 C ATOM 185 C LEU X 10 49.032 8.071 2.187 1.00 0.00 C ATOM 186 O LEU X 10 48.659 8.564 3.185 1.00 0.00 O ATOM 187 CB LEU X 10 48.575 5.866 3.280 1.00 0.00 C ATOM 188 CG LEU X 10 49.213 4.469 3.334 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.643 3.701 4.528 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.898 3.701 2.047 1.00 0.00 C ATOM 0 H LEU X 10 50.935 6.084 1.168 1.00 0.00 H new ATOM 0 HA LEU X 10 48.590 6.261 1.253 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.763 6.398 4.213 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.494 5.778 3.175 1.00 0.00 H new ATOM 0 HG LEU X 10 50.293 4.572 3.437 1.00 0.00 H new ATOM 0 HD11 LEU X 10 49.093 2.709 4.571 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.867 4.241 5.448 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.563 3.605 4.417 1.00 0.00 H new ATOM 0 HD21 LEU X 10 49.354 2.712 2.093 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.818 3.599 1.939 1.00 0.00 H new ATOM 0 HD23 LEU X 10 49.298 4.245 1.191 1.00 0.00 H new ATOM 202 N LYS X 11 49.476 8.696 1.067 1.00 0.00 N ATOM 203 CA LYS X 11 49.481 10.107 0.901 1.00 0.00 C ATOM 204 C LYS X 11 48.651 10.800 1.914 1.00 0.00 C ATOM 205 O LYS X 11 47.582 11.350 1.666 1.00 0.00 O ATOM 206 CB LYS X 11 49.167 10.484 -0.553 1.00 0.00 C ATOM 207 CG LYS X 11 49.694 9.440 -1.588 1.00 0.00 C ATOM 208 CD LYS X 11 50.216 10.145 -2.853 1.00 0.00 C ATOM 209 CE LYS X 11 50.897 9.125 -3.765 1.00 0.00 C ATOM 210 NZ LYS X 11 51.388 9.810 -4.995 1.00 0.00 N ATOM 0 H LYS X 11 49.840 8.191 0.259 1.00 0.00 H new ATOM 0 HA LYS X 11 50.489 10.474 1.094 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.088 10.588 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.607 11.457 -0.772 1.00 0.00 H new ATOM 0 HG2 LYS X 11 50.492 8.847 -1.140 1.00 0.00 H new ATOM 0 HG3 LYS X 11 48.894 8.749 -1.854 1.00 0.00 H new ATOM 0 HD2 LYS X 11 49.392 10.626 -3.380 1.00 0.00 H new ATOM 0 HD3 LYS X 11 50.920 10.930 -2.579 1.00 0.00 H new ATOM 0 HE2 LYS X 11 51.728 8.652 -3.243 1.00 0.00 H new ATOM 0 HE3 LYS X 11 50.196 8.334 -4.031 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 51.852 9.117 -5.617 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 50.585 10.242 -5.496 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 52.070 10.550 -4.732 1.00 0.00 H new ATOM 224 N ASN X 12 49.197 10.662 3.104 1.00 0.00 N ATOM 225 CA ASN X 12 48.560 11.163 4.304 1.00 0.00 C ATOM 226 C ASN X 12 47.549 10.107 4.755 1.00 0.00 C ATOM 227 O ASN X 12 47.354 9.843 5.941 1.00 0.00 O ATOM 228 CB ASN X 12 47.974 12.569 4.106 1.00 0.00 C ATOM 229 CG ASN X 12 48.918 13.387 3.225 1.00 0.00 C ATOM 230 OD1 ASN X 12 48.558 13.787 2.135 1.00 0.00 O ATOM 231 ND2 ASN X 12 50.121 13.656 3.655 1.00 0.00 N ATOM 0 H ASN X 12 50.092 10.201 3.267 1.00 0.00 H new ATOM 0 HA ASN X 12 49.287 11.309 5.103 1.00 0.00 H new ATOM 0 HB2 ASN X 12 46.990 12.504 3.642 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.840 13.060 5.070 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.759 14.202 3.076 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.423 13.320 4.570 1.00 0.00 H new ATOM 238 N GLU X 13 47.049 9.411 3.733 1.00 0.00 N ATOM 239 CA GLU X 13 46.202 8.245 3.851 1.00 0.00 C ATOM 240 C GLU X 13 45.902 7.718 2.417 1.00 0.00 C ATOM 241 O GLU X 13 45.026 6.876 2.278 1.00 0.00 O ATOM 242 CB GLU X 13 44.901 8.466 4.689 1.00 0.00 C ATOM 243 CG GLU X 13 44.844 7.486 5.874 1.00 0.00 C ATOM 244 CD GLU X 13 44.755 6.052 5.348 1.00 0.00 C ATOM 245 OE1 GLU X 13 43.703 5.688 4.851 1.00 0.00 O ATOM 246 OE2 GLU X 13 45.742 5.342 5.452 1.00 0.00 O ATOM 0 H GLU X 13 47.237 9.663 2.763 1.00 0.00 H new ATOM 0 HA GLU X 13 46.743 7.494 4.426 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.869 9.492 5.057 1.00 0.00 H new ATOM 0 HB3 GLU X 13 44.026 8.328 4.054 1.00 0.00 H new ATOM 0 HG2 GLU X 13 45.730 7.601 6.498 1.00 0.00 H new ATOM 0 HG3 GLU X 13 43.981 7.708 6.502 1.00 0.00 H new ATOM 253 N ILE X 14 46.652 8.220 1.351 1.00 0.00 N ATOM 254 CA ILE X 14 46.478 7.827 -0.037 1.00 0.00 C ATOM 255 C ILE X 14 46.091 9.089 -0.761 1.00 0.00 C ATOM 256 O ILE X 14 45.851 9.051 -1.958 1.00 0.00 O ATOM 257 CB ILE X 14 45.459 6.674 -0.326 1.00 0.00 C ATOM 258 CG1 ILE X 14 45.990 5.329 0.246 1.00 0.00 C ATOM 259 CG2 ILE X 14 45.255 6.524 -1.860 1.00 0.00 C ATOM 260 CD1 ILE X 14 44.827 4.383 0.578 1.00 0.00 C ATOM 0 H ILE X 14 47.390 8.913 1.480 1.00 0.00 H new ATOM 0 HA ILE X 14 47.413 7.385 -0.381 1.00 0.00 H new ATOM 0 HB ILE X 14 44.511 6.922 0.152 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.654 4.857 -0.478 1.00 0.00 H new ATOM 0 HG13 ILE X 14 46.580 5.517 1.143 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.545 5.720 -2.056 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.868 7.458 -2.269 1.00 0.00 H new ATOM 0 HG23 ILE X 14 46.209 6.289 -2.333 1.00 0.00 H new ATOM 0 HD11 ILE X 14 45.221 3.448 0.977 1.00 0.00 H new ATOM 0 HD12 ILE X 14 44.179 4.850 1.320 1.00 0.00 H new ATOM 0 HD13 ILE X 14 44.254 4.179 -0.327 1.00 0.00 H new ATOM 272 N LYS X 15 46.164 10.249 -0.016 1.00 0.00 N ATOM 273 CA LYS X 15 45.922 11.593 -0.627 1.00 0.00 C ATOM 274 C LYS X 15 45.253 12.504 0.237 1.00 0.00 C ATOM 275 O LYS X 15 44.109 12.287 0.598 1.00 0.00 O ATOM 276 CB LYS X 15 45.161 11.552 -1.938 1.00 0.00 C ATOM 277 CG LYS X 15 46.105 11.275 -3.153 1.00 0.00 C ATOM 278 CD LYS X 15 46.357 12.565 -3.951 1.00 0.00 C ATOM 279 CE LYS X 15 47.227 12.257 -5.174 1.00 0.00 C ATOM 280 NZ LYS X 15 47.180 13.408 -6.118 1.00 0.00 N ATOM 0 H LYS X 15 46.383 10.273 0.980 1.00 0.00 H new ATOM 0 HA LYS X 15 46.935 11.949 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.396 10.777 -1.889 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.645 12.501 -2.088 1.00 0.00 H new ATOM 0 HG2 LYS X 15 47.053 10.870 -2.798 1.00 0.00 H new ATOM 0 HG3 LYS X 15 45.659 10.521 -3.802 1.00 0.00 H new ATOM 0 HD2 LYS X 15 45.409 12.999 -4.268 1.00 0.00 H new ATOM 0 HD3 LYS X 15 46.850 13.304 -3.319 1.00 0.00 H new ATOM 0 HE2 LYS X 15 48.255 12.068 -4.864 1.00 0.00 H new ATOM 0 HE3 LYS X 15 46.872 11.353 -5.668 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 47.770 13.200 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 46.198 13.568 -6.422 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 47.539 14.261 -5.643 1.00 0.00 H new ATOM 294 N LYS X 16 45.972 13.594 0.577 1.00 0.00 N ATOM 295 CA LYS X 16 45.403 14.589 1.444 1.00 0.00 C ATOM 296 C LYS X 16 44.955 13.861 2.698 1.00 0.00 C ATOM 297 O LYS X 16 44.641 14.444 3.730 1.00 0.00 O ATOM 298 CB LYS X 16 44.211 15.101 0.703 1.00 0.00 C ATOM 299 CG LYS X 16 43.453 16.160 1.513 1.00 0.00 C ATOM 300 CD LYS X 16 44.386 17.355 1.836 1.00 0.00 C ATOM 301 CE LYS X 16 43.578 18.628 2.158 1.00 0.00 C ATOM 302 NZ LYS X 16 43.161 18.600 3.589 1.00 0.00 N ATOM 0 H LYS X 16 46.923 13.785 0.262 1.00 0.00 H new ATOM 0 HA LYS X 16 46.083 15.398 1.710 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.529 15.529 -0.248 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.542 14.272 0.472 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.586 16.507 0.950 1.00 0.00 H new ATOM 0 HG3 LYS X 16 43.078 15.722 2.438 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.023 17.102 2.684 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.044 17.545 0.988 1.00 0.00 H new ATOM 0 HE2 LYS X 16 44.181 19.514 1.961 1.00 0.00 H new ATOM 0 HE3 LYS X 16 42.701 18.689 1.513 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 42.172 18.911 3.668 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 43.251 17.632 3.958 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 43.769 19.238 4.140 1.00 0.00 H new ATOM 316 N LYS X 17 44.943 12.549 2.462 1.00 0.00 N ATOM 317 CA LYS X 17 44.555 11.469 3.391 1.00 0.00 C ATOM 318 C LYS X 17 43.567 10.463 2.725 1.00 0.00 C ATOM 319 O LYS X 17 42.710 10.011 3.399 1.00 0.00 O ATOM 320 CB LYS X 17 43.925 12.010 4.718 1.00 0.00 C ATOM 321 CG LYS X 17 45.014 12.407 5.732 1.00 0.00 C ATOM 322 CD LYS X 17 44.354 12.794 7.056 1.00 0.00 C ATOM 323 CE LYS X 17 45.430 13.232 8.053 1.00 0.00 C ATOM 324 NZ LYS X 17 44.801 13.500 9.377 1.00 0.00 N ATOM 0 H LYS X 17 45.223 12.179 1.554 1.00 0.00 H new ATOM 0 HA LYS X 17 45.481 10.952 3.641 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.296 12.873 4.499 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.279 11.248 5.154 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.704 11.577 5.885 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.599 13.242 5.346 1.00 0.00 H new ATOM 0 HD2 LYS X 17 43.640 13.602 6.896 1.00 0.00 H new ATOM 0 HD3 LYS X 17 43.794 11.949 7.456 1.00 0.00 H new ATOM 0 HE2 LYS X 17 46.189 12.456 8.150 1.00 0.00 H new ATOM 0 HE3 LYS X 17 45.934 14.128 7.690 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 45.532 13.798 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 44.092 14.255 9.278 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 44.339 12.635 9.723 1.00 0.00 H new ATOM 338 N TRP X 18 43.749 10.143 1.419 1.00 0.00 N ATOM 339 CA TRP X 18 42.940 9.249 0.553 1.00 0.00 C ATOM 340 C TRP X 18 42.042 10.004 -0.271 1.00 0.00 C ATOM 341 O TRP X 18 40.965 9.549 -0.558 1.00 0.00 O ATOM 342 CB TRP X 18 42.280 7.971 1.156 1.00 0.00 C ATOM 343 CG TRP X 18 42.080 6.868 0.135 1.00 0.00 C ATOM 344 CD1 TRP X 18 42.094 7.004 -1.220 1.00 0.00 C ATOM 345 CD2 TRP X 18 41.791 5.462 0.394 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.857 5.769 -1.798 1.00 0.00 N ATOM 347 CE2 TRP X 18 41.661 4.787 -0.852 1.00 0.00 C ATOM 348 CE3 TRP X 18 41.637 4.706 1.585 1.00 0.00 C ATOM 349 CZ2 TRP X 18 41.387 3.409 -0.918 1.00 0.00 C ATOM 350 CZ3 TRP X 18 41.360 3.320 1.525 1.00 0.00 C ATOM 351 CH2 TRP X 18 41.236 2.673 0.275 1.00 0.00 C ATOM 0 H TRP X 18 44.533 10.538 0.900 1.00 0.00 H new ATOM 0 HA TRP X 18 43.713 8.775 -0.052 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.902 7.597 1.969 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.316 8.237 1.589 1.00 0.00 H new ATOM 0 HD1 TRP X 18 42.263 7.926 -1.756 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.831 5.605 -2.804 1.00 0.00 H new ATOM 0 HE3 TRP X 18 41.732 5.192 2.545 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 41.293 2.918 -1.875 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 41.243 2.755 2.438 1.00 0.00 H new ATOM 0 HH2 TRP X 18 41.026 1.615 0.233 1.00 0.00 H new ATOM 362 N ARG X 19 42.488 11.221 -0.633 1.00 0.00 N ATOM 363 CA ARG X 19 41.663 12.093 -1.335 1.00 0.00 C ATOM 364 C ARG X 19 40.879 12.426 -0.145 1.00 0.00 C ATOM 365 O ARG X 19 39.801 11.948 0.048 1.00 0.00 O ATOM 366 CB ARG X 19 40.833 11.435 -2.424 1.00 0.00 C ATOM 367 CG ARG X 19 41.714 10.635 -3.398 1.00 0.00 C ATOM 368 CD ARG X 19 42.430 11.584 -4.366 1.00 0.00 C ATOM 369 NE ARG X 19 41.419 12.350 -5.149 1.00 0.00 N ATOM 370 CZ ARG X 19 41.774 12.977 -6.238 1.00 0.00 C ATOM 371 NH1 ARG X 19 41.249 12.640 -7.386 1.00 0.00 N ATOM 372 NH2 ARG X 19 42.653 13.939 -6.180 1.00 0.00 N ATOM 0 H ARG X 19 43.421 11.580 -0.430 1.00 0.00 H new ATOM 0 HA ARG X 19 42.131 12.891 -1.911 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.096 10.773 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.281 12.198 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.447 10.051 -2.841 1.00 0.00 H new ATOM 0 HG3 ARG X 19 41.101 9.928 -3.957 1.00 0.00 H new ATOM 0 HD2 ARG X 19 43.072 12.269 -3.812 1.00 0.00 H new ATOM 0 HD3 ARG X 19 43.074 11.017 -5.039 1.00 0.00 H new ATOM 0 HE ARG X 19 40.449 12.384 -4.834 1.00 0.00 H new ATOM 0 HH11 ARG X 19 40.562 11.887 -7.431 1.00 0.00 H new ATOM 0 HH12 ARG X 19 41.526 13.130 -8.237 1.00 0.00 H new ATOM 0 HH21 ARG X 19 43.063 14.202 -5.284 1.00 0.00 H new ATOM 0 HH22 ARG X 19 42.930 14.429 -7.031 1.00 0.00 H new ATOM 386 N LYS X 20 41.649 13.027 0.730 1.00 0.00 N ATOM 387 CA LYS X 20 41.377 13.357 2.111 1.00 0.00 C ATOM 388 C LYS X 20 40.940 12.261 2.929 1.00 0.00 C ATOM 389 O LYS X 20 40.662 12.483 4.097 1.00 0.00 O ATOM 390 CB LYS X 20 40.547 14.607 2.387 1.00 0.00 C ATOM 391 CG LYS X 20 40.814 15.182 3.827 1.00 0.00 C ATOM 392 CD LYS X 20 40.790 16.733 3.837 1.00 0.00 C ATOM 393 CE LYS X 20 39.354 17.263 3.767 1.00 0.00 C ATOM 394 NZ LYS X 20 39.348 18.709 4.124 1.00 0.00 N ATOM 0 H LYS X 20 42.585 13.331 0.463 1.00 0.00 H new ATOM 0 HA LYS X 20 42.387 13.621 2.424 1.00 0.00 H new ATOM 0 HB2 LYS X 20 40.780 15.369 1.643 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.488 14.371 2.281 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.060 14.802 4.517 1.00 0.00 H new ATOM 0 HG3 LYS X 20 41.781 14.830 4.186 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.273 17.101 4.742 1.00 0.00 H new ATOM 0 HD3 LYS X 20 41.363 17.114 2.992 1.00 0.00 H new ATOM 0 HE2 LYS X 20 38.950 17.122 2.765 1.00 0.00 H new ATOM 0 HE3 LYS X 20 38.714 16.705 4.450 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 38.375 19.074 4.078 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 39.718 18.830 5.088 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 39.947 19.234 3.455 1.00 0.00 H new ATOM 408 N ALA X 21 40.912 11.110 2.325 1.00 0.00 N ATOM 409 CA ALA X 21 40.438 9.864 3.087 1.00 0.00 C ATOM 410 C ALA X 21 39.325 9.362 2.335 1.00 0.00 C ATOM 411 O ALA X 21 38.273 9.013 2.872 1.00 0.00 O ATOM 412 CB ALA X 21 39.917 10.169 4.484 1.00 0.00 C ATOM 0 H ALA X 21 41.186 10.951 1.355 1.00 0.00 H new ATOM 0 HA ALA X 21 41.278 9.178 3.194 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.599 9.243 4.964 1.00 0.00 H new ATOM 0 HB2 ALA X 21 40.708 10.631 5.074 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.070 10.851 4.415 1.00 0.00 H new ATOM 418 N VAL X 22 39.469 9.577 1.060 1.00 0.00 N ATOM 419 CA VAL X 22 38.404 9.407 0.247 1.00 0.00 C ATOM 420 C VAL X 22 37.645 10.603 0.736 1.00 0.00 C ATOM 421 O VAL X 22 36.437 10.669 0.509 1.00 0.00 O ATOM 422 CB VAL X 22 37.592 8.079 0.442 1.00 0.00 C ATOM 423 CG1 VAL X 22 36.765 7.804 -0.824 1.00 0.00 C ATOM 424 CG2 VAL X 22 38.555 6.898 0.687 1.00 0.00 C ATOM 0 H VAL X 22 40.333 9.870 0.604 1.00 0.00 H new ATOM 0 HA VAL X 22 38.641 9.329 -0.814 1.00 0.00 H new ATOM 0 HB VAL X 22 36.933 8.186 1.304 1.00 0.00 H new ATOM 0 HG11 VAL X 22 36.198 6.882 -0.695 1.00 0.00 H new ATOM 0 HG12 VAL X 22 36.077 8.632 -0.996 1.00 0.00 H new ATOM 0 HG13 VAL X 22 37.432 7.703 -1.680 1.00 0.00 H new ATOM 0 HG21 VAL X 22 37.980 5.982 0.821 1.00 0.00 H new ATOM 0 HG22 VAL X 22 39.220 6.787 -0.169 1.00 0.00 H new ATOM 0 HG23 VAL X 22 39.146 7.090 1.583 1.00 0.00 H new ATOM 434 N ILE X 23 38.382 11.631 1.472 1.00 0.00 N ATOM 435 CA ILE X 23 37.504 12.772 1.906 1.00 0.00 C ATOM 436 C ILE X 23 37.645 13.860 0.898 1.00 0.00 C ATOM 437 O ILE X 23 36.666 14.458 0.454 1.00 0.00 O ATOM 438 CB ILE X 23 37.580 13.194 3.422 1.00 0.00 C ATOM 439 CG1 ILE X 23 36.711 12.213 4.256 1.00 0.00 C ATOM 440 CG2 ILE X 23 37.029 14.619 3.622 1.00 0.00 C ATOM 441 CD1 ILE X 23 37.025 12.339 5.756 1.00 0.00 C ATOM 0 H ILE X 23 39.373 11.657 1.710 1.00 0.00 H new ATOM 0 HA ILE X 23 36.469 12.431 1.910 1.00 0.00 H new ATOM 0 HB ILE X 23 38.622 13.167 3.741 1.00 0.00 H new ATOM 0 HG12 ILE X 23 35.655 12.420 4.083 1.00 0.00 H new ATOM 0 HG13 ILE X 23 36.893 11.190 3.927 1.00 0.00 H new ATOM 0 HG21 ILE X 23 37.092 14.889 4.676 1.00 0.00 H new ATOM 0 HG22 ILE X 23 37.617 15.322 3.032 1.00 0.00 H new ATOM 0 HG23 ILE X 23 35.988 14.655 3.299 1.00 0.00 H new ATOM 0 HD11 ILE X 23 36.403 11.642 6.318 1.00 0.00 H new ATOM 0 HD12 ILE X 23 38.076 12.108 5.928 1.00 0.00 H new ATOM 0 HD13 ILE X 23 36.818 13.357 6.087 1.00 0.00 H new ATOM 453 N ALA X 24 38.856 13.964 0.396 1.00 0.00 N ATOM 454 CA ALA X 24 39.091 14.826 -0.751 1.00 0.00 C ATOM 455 C ALA X 24 38.420 14.170 -1.847 1.00 0.00 C ATOM 456 O ALA X 24 37.846 14.718 -2.787 1.00 0.00 O ATOM 457 CB ALA X 24 40.541 15.232 -1.113 1.00 0.00 C ATOM 0 H ALA X 24 39.679 13.477 0.751 1.00 0.00 H new ATOM 0 HA ALA X 24 38.702 15.812 -0.494 1.00 0.00 H new ATOM 0 HB1 ALA X 24 40.530 15.875 -1.993 1.00 0.00 H new ATOM 0 HB2 ALA X 24 40.988 15.770 -0.277 1.00 0.00 H new ATOM 0 HB3 ALA X 24 41.127 14.338 -1.324 1.00 0.00 H new ATOM 463 N TRP X 25 38.427 12.985 -1.542 1.00 0.00 N ATOM 464 CA TRP X 25 37.692 11.984 -2.346 1.00 0.00 C ATOM 465 C TRP X 25 38.043 12.067 -3.832 1.00 0.00 C ATOM 466 O TRP X 25 38.654 11.135 -4.328 1.00 0.00 O ATOM 467 CB TRP X 25 36.188 12.256 -2.206 1.00 0.00 C ATOM 468 CG TRP X 25 35.372 11.258 -2.987 1.00 0.00 C ATOM 469 CD1 TRP X 25 35.829 10.112 -3.568 1.00 0.00 C ATOM 470 CD2 TRP X 25 33.945 11.313 -3.279 1.00 0.00 C ATOM 471 NE1 TRP X 25 34.772 9.471 -4.190 1.00 0.00 N ATOM 472 CE2 TRP X 25 33.592 10.165 -4.044 1.00 0.00 C ATOM 473 CE3 TRP X 25 32.923 12.244 -2.955 1.00 0.00 C ATOM 474 CZ2 TRP X 25 32.270 9.945 -4.474 1.00 0.00 C ATOM 475 CZ3 TRP X 25 31.593 12.027 -3.387 1.00 0.00 C ATOM 476 CH2 TRP X 25 31.268 10.880 -4.144 1.00 0.00 C ATOM 477 OXT TRP X 25 37.621 13.019 -4.466 1.00 0.00 O ATOM 0 H TRP X 25 38.923 12.603 -0.737 1.00 0.00 H new ATOM 0 HA TRP X 25 37.968 10.995 -1.979 1.00 0.00 H new ATOM 0 HB2 TRP X 25 35.906 12.215 -1.154 1.00 0.00 H new ATOM 0 HB3 TRP X 25 35.965 13.264 -2.556 1.00 0.00 H new ATOM 0 HD1 TRP X 25 36.850 9.761 -3.546 1.00 0.00 H new ATOM 0 HE1 TRP X 25 34.857 8.590 -4.696 1.00 0.00 H new ATOM 0 HE3 TRP X 25 33.162 13.123 -2.375 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 32.025 9.066 -5.052 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 30.823 12.742 -3.137 1.00 0.00 H new ATOM 0 HH2 TRP X 25 30.251 10.719 -4.470 1.00 0.00 H new TER 488 TRP X 25