USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 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 Single : X 1 ALA N :NH3+ -120:sc= 0.139 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ -155:sc= -0.914 (180deg=-1.55) USER MOD Single : X 5 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.48) USER MOD Single : X 8 LYS NZ :NH3+ 152:sc= -0.141 (180deg=-0.95) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 11 LYS NZ :NH3+ 156:sc= -0.0396 (180deg=-0.336) USER MOD Single : X 12 ASN : amide:sc= -2.02! C(o=-2!,f=-3.2!) USER MOD Single : X 15 LYS NZ :NH3+ 178:sc= -1.82 (180deg=-1.86) USER MOD Single : X 16 LYS NZ :NH3+ -137:sc= -0.265 (180deg=-1.34!) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ -167:sc=-0.00189 (180deg=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 65.145 16.383 -3.042 1.00 0.00 N ATOM 2 CA ALA X 1 64.508 15.085 -2.850 1.00 0.00 C ATOM 3 C ALA X 1 65.067 14.062 -3.835 1.00 0.00 C ATOM 4 O ALA X 1 65.889 14.394 -4.689 1.00 0.00 O ATOM 5 CB ALA X 1 63.004 15.215 -3.039 1.00 0.00 C ATOM 0 H1 ALA X 1 65.625 16.667 -2.164 1.00 0.00 H new ATOM 0 H2 ALA X 1 65.841 16.318 -3.812 1.00 0.00 H new ATOM 0 H3 ALA X 1 64.424 17.091 -3.287 1.00 0.00 H new ATOM 0 HA ALA X 1 64.717 14.742 -1.837 1.00 0.00 H new ATOM 0 HB1 ALA X 1 62.534 14.242 -2.894 1.00 0.00 H new ATOM 0 HB2 ALA X 1 62.606 15.922 -2.312 1.00 0.00 H new ATOM 0 HB3 ALA X 1 62.794 15.574 -4.047 1.00 0.00 H new ATOM 13 N TRP X 2 64.616 12.819 -3.709 1.00 0.00 N ATOM 14 CA TRP X 2 65.078 11.756 -4.594 1.00 0.00 C ATOM 15 C TRP X 2 64.240 10.497 -4.398 1.00 0.00 C ATOM 16 O TRP X 2 63.834 9.852 -5.365 1.00 0.00 O ATOM 17 CB TRP X 2 66.551 11.446 -4.312 1.00 0.00 C ATOM 18 CG TRP X 2 67.088 10.540 -5.375 1.00 0.00 C ATOM 19 CD1 TRP X 2 67.249 10.879 -6.676 1.00 0.00 C ATOM 20 CD2 TRP X 2 67.539 9.160 -5.253 1.00 0.00 C ATOM 21 NE1 TRP X 2 67.769 9.796 -7.364 1.00 0.00 N ATOM 22 CE2 TRP X 2 67.966 8.711 -6.535 1.00 0.00 C ATOM 23 CE3 TRP X 2 67.619 8.256 -4.162 1.00 0.00 C ATOM 24 CZ2 TRP X 2 68.457 7.408 -6.731 1.00 0.00 C ATOM 25 CZ3 TRP X 2 68.112 6.944 -4.356 1.00 0.00 C ATOM 26 CH2 TRP X 2 68.530 6.521 -5.638 1.00 0.00 C ATOM 0 H TRP X 2 63.936 12.524 -3.008 1.00 0.00 H new ATOM 0 HA TRP X 2 64.971 12.091 -5.626 1.00 0.00 H new ATOM 0 HB2 TRP X 2 67.128 12.370 -4.283 1.00 0.00 H new ATOM 0 HB3 TRP X 2 66.653 10.976 -3.334 1.00 0.00 H new ATOM 0 HD1 TRP X 2 67.010 11.840 -7.108 1.00 0.00 H new ATOM 0 HE1 TRP X 2 67.981 9.800 -8.362 1.00 0.00 H new ATOM 0 HE3 TRP X 2 67.302 8.571 -3.179 1.00 0.00 H new ATOM 0 HZ2 TRP X 2 68.776 7.089 -7.712 1.00 0.00 H new ATOM 0 HZ3 TRP X 2 68.169 6.262 -3.520 1.00 0.00 H new ATOM 0 HH2 TRP X 2 68.905 5.518 -5.780 1.00 0.00 H new ATOM 37 N LYS X 3 63.983 10.153 -3.139 1.00 0.00 N ATOM 38 CA LYS X 3 63.189 8.969 -2.824 1.00 0.00 C ATOM 39 C LYS X 3 61.708 9.239 -3.070 1.00 0.00 C ATOM 40 O LYS X 3 60.909 8.310 -3.192 1.00 0.00 O ATOM 41 CB LYS X 3 63.399 8.571 -1.360 1.00 0.00 C ATOM 42 CG LYS X 3 64.864 8.175 -1.135 1.00 0.00 C ATOM 43 CD LYS X 3 65.012 7.469 0.218 1.00 0.00 C ATOM 44 CE LYS X 3 64.494 8.371 1.344 1.00 0.00 C ATOM 45 NZ LYS X 3 64.948 9.772 1.113 1.00 0.00 N ATOM 0 H LYS X 3 64.310 10.673 -2.325 1.00 0.00 H new ATOM 0 HA LYS X 3 63.513 8.154 -3.472 1.00 0.00 H new ATOM 0 HB2 LYS X 3 63.132 9.401 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS X 3 62.744 7.739 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS X 3 65.199 7.517 -1.937 1.00 0.00 H new ATOM 0 HG3 LYS X 3 65.498 9.061 -1.164 1.00 0.00 H new ATOM 0 HD2 LYS X 3 64.458 6.531 0.210 1.00 0.00 H new ATOM 0 HD3 LYS X 3 66.058 7.220 0.394 1.00 0.00 H new ATOM 0 HE2 LYS X 3 63.405 8.333 1.382 1.00 0.00 H new ATOM 0 HE3 LYS X 3 64.860 8.014 2.307 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 64.982 10.280 2.020 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 65.896 9.764 0.685 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 64.283 10.251 0.473 1.00 0.00 H new ATOM 59 N GLU X 4 61.351 10.517 -3.143 1.00 0.00 N ATOM 60 CA GLU X 4 59.963 10.901 -3.375 1.00 0.00 C ATOM 61 C GLU X 4 59.049 10.287 -2.320 1.00 0.00 C ATOM 62 O GLU X 4 57.859 10.089 -2.560 1.00 0.00 O ATOM 63 CB GLU X 4 59.518 10.442 -4.766 1.00 0.00 C ATOM 64 CG GLU X 4 60.517 10.938 -5.812 1.00 0.00 C ATOM 65 CD GLU X 4 60.061 10.495 -7.204 1.00 0.00 C ATOM 66 OE1 GLU X 4 60.291 9.346 -7.544 1.00 0.00 O ATOM 67 OE2 GLU X 4 59.485 11.311 -7.905 1.00 0.00 O ATOM 0 H GLU X 4 61.998 11.299 -3.046 1.00 0.00 H new ATOM 0 HA GLU X 4 59.894 11.987 -3.310 1.00 0.00 H new ATOM 0 HB2 GLU X 4 59.452 9.354 -4.798 1.00 0.00 H new ATOM 0 HB3 GLU X 4 58.523 10.828 -4.987 1.00 0.00 H new ATOM 0 HG2 GLU X 4 60.593 12.025 -5.771 1.00 0.00 H new ATOM 0 HG3 GLU X 4 61.510 10.541 -5.599 1.00 0.00 H new ATOM 74 N LYS X 5 59.613 9.993 -1.152 1.00 0.00 N ATOM 75 CA LYS X 5 58.843 9.404 -0.062 1.00 0.00 C ATOM 76 C LYS X 5 58.123 8.151 -0.545 1.00 0.00 C ATOM 77 O LYS X 5 57.100 7.760 0.019 1.00 0.00 O ATOM 78 CB LYS X 5 57.807 10.414 0.452 1.00 0.00 C ATOM 79 CG LYS X 5 58.496 11.504 1.286 1.00 0.00 C ATOM 80 CD LYS X 5 59.588 12.203 0.456 1.00 0.00 C ATOM 81 CE LYS X 5 59.931 13.559 1.083 1.00 0.00 C ATOM 82 NZ LYS X 5 60.108 13.395 2.553 1.00 0.00 N ATOM 0 H LYS X 5 60.597 10.152 -0.937 1.00 0.00 H new ATOM 0 HA LYS X 5 59.527 9.140 0.744 1.00 0.00 H new ATOM 0 HB2 LYS X 5 57.282 10.867 -0.389 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.058 9.902 1.057 1.00 0.00 H new ATOM 0 HG2 LYS X 5 57.760 12.235 1.620 1.00 0.00 H new ATOM 0 HG3 LYS X 5 58.936 11.063 2.180 1.00 0.00 H new ATOM 0 HD2 LYS X 5 60.479 11.577 0.411 1.00 0.00 H new ATOM 0 HD3 LYS X 5 59.245 12.343 -0.569 1.00 0.00 H new ATOM 0 HE2 LYS X 5 60.843 13.957 0.638 1.00 0.00 H new ATOM 0 HE3 LYS X 5 59.137 14.277 0.879 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 60.670 14.187 2.925 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 59.177 13.384 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 60.601 12.500 2.746 1.00 0.00 H new ATOM 96 N ILE X 6 58.644 7.534 -1.601 1.00 0.00 N ATOM 97 CA ILE X 6 58.012 6.340 -2.153 1.00 0.00 C ATOM 98 C ILE X 6 56.530 6.623 -2.381 1.00 0.00 C ATOM 99 O ILE X 6 55.677 5.764 -2.166 1.00 0.00 O ATOM 100 CB ILE X 6 58.167 5.130 -1.196 1.00 0.00 C ATOM 101 CG1 ILE X 6 59.577 5.144 -0.591 1.00 0.00 C ATOM 102 CG2 ILE X 6 57.949 3.817 -1.966 1.00 0.00 C ATOM 103 CD1 ILE X 6 59.779 3.909 0.296 1.00 0.00 C ATOM 0 H ILE X 6 59.489 7.835 -2.086 1.00 0.00 H new ATOM 0 HA ILE X 6 58.500 6.091 -3.095 1.00 0.00 H new ATOM 0 HB ILE X 6 57.424 5.201 -0.402 1.00 0.00 H new ATOM 0 HG12 ILE X 6 60.323 5.157 -1.386 1.00 0.00 H new ATOM 0 HG13 ILE X 6 59.721 6.051 -0.004 1.00 0.00 H new ATOM 0 HG21 ILE X 6 58.060 2.973 -1.285 1.00 0.00 H new ATOM 0 HG22 ILE X 6 56.947 3.808 -2.394 1.00 0.00 H new ATOM 0 HG23 ILE X 6 58.686 3.737 -2.765 1.00 0.00 H new ATOM 0 HD11 ILE X 6 60.782 3.927 0.721 1.00 0.00 H new ATOM 0 HD12 ILE X 6 59.044 3.915 1.101 1.00 0.00 H new ATOM 0 HD13 ILE X 6 59.655 3.007 -0.303 1.00 0.00 H new ATOM 115 N ARG X 7 56.249 7.861 -2.787 1.00 0.00 N ATOM 116 CA ARG X 7 54.883 8.316 -3.027 1.00 0.00 C ATOM 117 C ARG X 7 54.145 8.426 -1.706 1.00 0.00 C ATOM 118 O ARG X 7 53.066 7.856 -1.545 1.00 0.00 O ATOM 119 CB ARG X 7 54.104 7.371 -3.961 1.00 0.00 C ATOM 120 CG ARG X 7 54.931 7.023 -5.214 1.00 0.00 C ATOM 121 CD ARG X 7 54.879 8.174 -6.227 1.00 0.00 C ATOM 122 NE ARG X 7 53.464 8.432 -6.618 1.00 0.00 N ATOM 123 CZ ARG X 7 53.198 9.252 -7.597 1.00 0.00 C ATOM 124 NH1 ARG X 7 54.056 10.181 -7.922 1.00 0.00 N ATOM 125 NH2 ARG X 7 52.075 9.145 -8.252 1.00 0.00 N ATOM 0 H ARG X 7 56.960 8.573 -2.958 1.00 0.00 H new ATOM 0 HA ARG X 7 54.947 9.288 -3.516 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.847 6.457 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.167 7.841 -4.259 1.00 0.00 H new ATOM 0 HG2 ARG X 7 55.965 6.825 -4.931 1.00 0.00 H new ATOM 0 HG3 ARG X 7 54.545 6.111 -5.670 1.00 0.00 H new ATOM 0 HD2 ARG X 7 55.317 9.073 -5.794 1.00 0.00 H new ATOM 0 HD3 ARG X 7 55.470 7.924 -7.108 1.00 0.00 H new ATOM 0 HE ARG X 7 52.704 7.968 -6.120 1.00 0.00 H new ATOM 0 HH11 ARG X 7 54.934 10.266 -7.410 1.00 0.00 H new ATOM 0 HH12 ARG X 7 53.848 10.822 -8.688 1.00 0.00 H new ATOM 0 HH21 ARG X 7 51.404 8.420 -7.999 1.00 0.00 H new ATOM 0 HH22 ARG X 7 51.868 9.787 -9.017 1.00 0.00 H new ATOM 139 N LYS X 8 54.731 9.154 -0.757 1.00 0.00 N ATOM 140 CA LYS X 8 54.097 9.312 0.541 1.00 0.00 C ATOM 141 C LYS X 8 53.954 7.996 1.243 1.00 0.00 C ATOM 142 O LYS X 8 54.726 7.063 1.022 1.00 0.00 O ATOM 143 CB LYS X 8 52.768 10.000 0.392 1.00 0.00 C ATOM 144 CG LYS X 8 52.901 11.203 -0.562 1.00 0.00 C ATOM 145 CD LYS X 8 54.029 12.136 -0.091 1.00 0.00 C ATOM 146 CE LYS X 8 53.908 13.491 -0.794 1.00 0.00 C ATOM 147 NZ LYS X 8 52.633 14.148 -0.394 1.00 0.00 N ATOM 0 H LYS X 8 55.625 9.633 -0.862 1.00 0.00 H new ATOM 0 HA LYS X 8 54.739 9.938 1.160 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.028 9.299 0.006 1.00 0.00 H new ATOM 0 HB3 LYS X 8 52.412 10.335 1.366 1.00 0.00 H new ATOM 0 HG2 LYS X 8 53.108 10.853 -1.573 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.959 11.751 -0.601 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.975 12.270 0.989 1.00 0.00 H new ATOM 0 HD3 LYS X 8 54.999 11.688 -0.309 1.00 0.00 H new ATOM 0 HE2 LYS X 8 54.754 14.126 -0.531 1.00 0.00 H new ATOM 0 HE3 LYS X 8 53.935 13.355 -1.875 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 52.741 15.181 -0.452 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 51.870 13.844 -1.032 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 52.395 13.879 0.582 1.00 0.00 H new ATOM 161 N LYS X 9 52.954 7.928 2.079 1.00 0.00 N ATOM 162 CA LYS X 9 52.670 6.741 2.823 1.00 0.00 C ATOM 163 C LYS X 9 51.244 6.822 3.080 1.00 0.00 C ATOM 164 O LYS X 9 50.813 7.396 4.078 1.00 0.00 O ATOM 165 CB LYS X 9 53.475 6.668 4.122 1.00 0.00 C ATOM 166 CG LYS X 9 53.131 5.375 4.871 1.00 0.00 C ATOM 167 CD LYS X 9 54.161 5.126 5.980 1.00 0.00 C ATOM 168 CE LYS X 9 54.152 6.291 6.977 1.00 0.00 C ATOM 169 NZ LYS X 9 54.809 5.860 8.244 1.00 0.00 N ATOM 0 H LYS X 9 52.313 8.700 2.261 1.00 0.00 H new ATOM 0 HA LYS X 9 52.947 5.838 2.279 1.00 0.00 H new ATOM 0 HB2 LYS X 9 54.542 6.699 3.902 1.00 0.00 H new ATOM 0 HB3 LYS X 9 53.253 7.532 4.748 1.00 0.00 H new ATOM 0 HG2 LYS X 9 52.132 5.448 5.300 1.00 0.00 H new ATOM 0 HG3 LYS X 9 53.120 4.534 4.177 1.00 0.00 H new ATOM 0 HD2 LYS X 9 53.933 4.193 6.496 1.00 0.00 H new ATOM 0 HD3 LYS X 9 55.155 5.016 5.546 1.00 0.00 H new ATOM 0 HE2 LYS X 9 54.676 7.149 6.556 1.00 0.00 H new ATOM 0 HE3 LYS X 9 53.128 6.608 7.174 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 54.805 6.648 8.923 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 54.291 5.053 8.647 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 55.790 5.578 8.048 1.00 0.00 H new ATOM 183 N LEU X 10 50.480 6.376 2.089 1.00 0.00 N ATOM 184 CA LEU X 10 49.086 6.565 2.199 1.00 0.00 C ATOM 185 C LEU X 10 48.932 7.976 2.152 1.00 0.00 C ATOM 186 O LEU X 10 48.358 8.506 3.002 1.00 0.00 O ATOM 187 CB LEU X 10 48.508 5.895 3.466 1.00 0.00 C ATOM 188 CG LEU X 10 49.120 4.500 3.662 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.588 3.892 4.962 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.726 3.601 2.490 1.00 0.00 C ATOM 0 H LEU X 10 50.807 5.904 1.246 1.00 0.00 H new ATOM 0 HA LEU X 10 48.518 6.086 1.402 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.714 6.515 4.339 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.424 5.815 3.380 1.00 0.00 H new ATOM 0 HG LEU X 10 50.206 4.583 3.711 1.00 0.00 H new ATOM 0 HD11 LEU X 10 49.020 2.902 5.104 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.862 4.531 5.801 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.502 3.809 4.908 1.00 0.00 H new ATOM 0 HD21 LEU X 10 49.160 2.611 2.629 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.640 3.518 2.444 1.00 0.00 H new ATOM 0 HD23 LEU X 10 49.096 4.032 1.560 1.00 0.00 H new ATOM 202 N LYS X 11 49.504 8.562 1.078 1.00 0.00 N ATOM 203 CA LYS X 11 49.417 9.964 0.813 1.00 0.00 C ATOM 204 C LYS X 11 48.600 10.702 1.818 1.00 0.00 C ATOM 205 O LYS X 11 47.552 11.290 1.560 1.00 0.00 O ATOM 206 CB LYS X 11 49.074 10.239 -0.675 1.00 0.00 C ATOM 207 CG LYS X 11 50.027 9.468 -1.637 1.00 0.00 C ATOM 208 CD LYS X 11 49.374 9.199 -3.014 1.00 0.00 C ATOM 209 CE LYS X 11 49.496 10.434 -3.911 1.00 0.00 C ATOM 210 NZ LYS X 11 50.911 10.583 -4.355 1.00 0.00 N ATOM 0 H LYS X 11 50.039 8.046 0.380 1.00 0.00 H new ATOM 0 HA LYS X 11 50.408 10.396 0.952 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.043 9.945 -0.871 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.144 11.309 -0.873 1.00 0.00 H new ATOM 0 HG2 LYS X 11 50.942 10.043 -1.777 1.00 0.00 H new ATOM 0 HG3 LYS X 11 50.312 8.520 -1.181 1.00 0.00 H new ATOM 0 HD2 LYS X 11 49.855 8.345 -3.492 1.00 0.00 H new ATOM 0 HD3 LYS X 11 48.324 8.940 -2.881 1.00 0.00 H new ATOM 0 HE2 LYS X 11 48.840 10.336 -4.776 1.00 0.00 H new ATOM 0 HE3 LYS X 11 49.177 11.324 -3.369 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 50.941 11.127 -5.241 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 51.454 11.084 -3.623 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 51.327 9.643 -4.512 1.00 0.00 H new ATOM 224 N ASN X 12 49.152 10.562 3.017 1.00 0.00 N ATOM 225 CA ASN X 12 48.567 11.101 4.229 1.00 0.00 C ATOM 226 C ASN X 12 47.569 10.069 4.752 1.00 0.00 C ATOM 227 O ASN X 12 47.489 9.774 5.944 1.00 0.00 O ATOM 228 CB ASN X 12 48.002 12.511 4.022 1.00 0.00 C ATOM 229 CG ASN X 12 48.960 13.310 3.137 1.00 0.00 C ATOM 230 OD1 ASN X 12 48.537 14.143 2.360 1.00 0.00 O ATOM 231 ND2 ASN X 12 50.243 13.089 3.223 1.00 0.00 N ATOM 0 H ASN X 12 50.029 10.064 3.172 1.00 0.00 H new ATOM 0 HA ASN X 12 49.323 11.257 4.998 1.00 0.00 H new ATOM 0 HB2 ASN X 12 47.018 12.457 3.557 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.874 13.009 4.983 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.892 13.616 2.638 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.597 12.390 3.875 1.00 0.00 H new ATOM 238 N GLU X 13 46.954 9.417 3.771 1.00 0.00 N ATOM 239 CA GLU X 13 46.095 8.266 3.955 1.00 0.00 C ATOM 240 C GLU X 13 45.786 7.674 2.543 1.00 0.00 C ATOM 241 O GLU X 13 44.876 6.860 2.446 1.00 0.00 O ATOM 242 CB GLU X 13 44.803 8.540 4.786 1.00 0.00 C ATOM 243 CG GLU X 13 44.748 7.627 6.024 1.00 0.00 C ATOM 244 CD GLU X 13 44.639 6.169 5.579 1.00 0.00 C ATOM 245 OE1 GLU X 13 45.669 5.522 5.471 1.00 0.00 O ATOM 246 OE2 GLU X 13 43.527 5.720 5.354 1.00 0.00 O ATOM 0 H GLU X 13 47.047 9.690 2.793 1.00 0.00 H new ATOM 0 HA GLU X 13 46.627 7.539 4.568 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.779 9.584 5.097 1.00 0.00 H new ATOM 0 HB3 GLU X 13 43.923 8.372 4.165 1.00 0.00 H new ATOM 0 HG2 GLU X 13 45.642 7.767 6.632 1.00 0.00 H new ATOM 0 HG3 GLU X 13 43.894 7.893 6.647 1.00 0.00 H new ATOM 253 N ILE X 14 46.567 8.089 1.445 1.00 0.00 N ATOM 254 CA ILE X 14 46.383 7.625 0.077 1.00 0.00 C ATOM 255 C ILE X 14 46.022 8.852 -0.707 1.00 0.00 C ATOM 256 O ILE X 14 45.814 8.779 -1.911 1.00 0.00 O ATOM 257 CB ILE X 14 45.333 6.497 -0.133 1.00 0.00 C ATOM 258 CG1 ILE X 14 45.843 5.150 0.453 1.00 0.00 C ATOM 259 CG2 ILE X 14 44.983 6.325 -1.632 1.00 0.00 C ATOM 260 CD1 ILE X 14 46.791 4.411 -0.520 1.00 0.00 C ATOM 0 H ILE X 14 47.331 8.758 1.539 1.00 0.00 H new ATOM 0 HA ILE X 14 47.305 7.145 -0.252 1.00 0.00 H new ATOM 0 HB ILE X 14 44.428 6.791 0.398 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.364 5.338 1.392 1.00 0.00 H new ATOM 0 HG13 ILE X 14 44.991 4.510 0.684 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.247 5.529 -1.745 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.572 7.257 -2.019 1.00 0.00 H new ATOM 0 HG23 ILE X 14 45.884 6.067 -2.189 1.00 0.00 H new ATOM 0 HD11 ILE X 14 47.121 3.476 -0.067 1.00 0.00 H new ATOM 0 HD12 ILE X 14 46.264 4.197 -1.450 1.00 0.00 H new ATOM 0 HD13 ILE X 14 47.658 5.038 -0.730 1.00 0.00 H new ATOM 272 N LYS X 15 46.105 10.032 -0.014 1.00 0.00 N ATOM 273 CA LYS X 15 45.903 11.334 -0.690 1.00 0.00 C ATOM 274 C LYS X 15 45.296 12.314 0.147 1.00 0.00 C ATOM 275 O LYS X 15 44.161 12.148 0.559 1.00 0.00 O ATOM 276 CB LYS X 15 45.055 11.263 -1.963 1.00 0.00 C ATOM 277 CG LYS X 15 45.903 11.015 -3.252 1.00 0.00 C ATOM 278 CD LYS X 15 45.843 12.255 -4.170 1.00 0.00 C ATOM 279 CE LYS X 15 46.734 12.057 -5.405 1.00 0.00 C ATOM 280 NZ LYS X 15 46.690 10.632 -5.838 1.00 0.00 N ATOM 0 H LYS X 15 46.305 10.098 0.984 1.00 0.00 H new ATOM 0 HA LYS X 15 46.923 11.621 -0.947 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.321 10.464 -1.859 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.499 12.194 -2.075 1.00 0.00 H new ATOM 0 HG2 LYS X 15 46.937 10.802 -2.982 1.00 0.00 H new ATOM 0 HG3 LYS X 15 45.526 10.141 -3.783 1.00 0.00 H new ATOM 0 HD2 LYS X 15 44.814 12.434 -4.482 1.00 0.00 H new ATOM 0 HD3 LYS X 15 46.167 13.138 -3.619 1.00 0.00 H new ATOM 0 HE2 LYS X 15 46.396 12.703 -6.215 1.00 0.00 H new ATOM 0 HE3 LYS X 15 47.760 12.345 -5.174 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 47.268 10.511 -6.694 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 47.064 10.027 -5.079 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 45.707 10.362 -6.043 1.00 0.00 H new ATOM 294 N LYS X 16 46.040 13.410 0.384 1.00 0.00 N ATOM 295 CA LYS X 16 45.509 14.472 1.200 1.00 0.00 C ATOM 296 C LYS X 16 45.051 13.835 2.501 1.00 0.00 C ATOM 297 O LYS X 16 44.759 14.492 3.495 1.00 0.00 O ATOM 298 CB LYS X 16 44.323 14.967 0.436 1.00 0.00 C ATOM 299 CG LYS X 16 43.616 16.121 1.163 1.00 0.00 C ATOM 300 CD LYS X 16 44.599 17.296 1.384 1.00 0.00 C ATOM 301 CE LYS X 16 43.837 18.618 1.545 1.00 0.00 C ATOM 302 NZ LYS X 16 42.979 18.856 0.349 1.00 0.00 N ATOM 0 H LYS X 16 46.982 13.565 0.025 1.00 0.00 H new ATOM 0 HA LYS X 16 46.215 15.274 1.415 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.641 15.300 -0.552 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.620 14.148 0.285 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.760 16.458 0.579 1.00 0.00 H new ATOM 0 HG3 LYS X 16 43.231 15.775 2.122 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.204 17.109 2.271 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.285 17.366 0.540 1.00 0.00 H new ATOM 0 HE2 LYS X 16 43.222 18.587 2.444 1.00 0.00 H new ATOM 0 HE3 LYS X 16 44.541 19.441 1.669 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 43.053 19.853 0.062 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 43.295 18.246 -0.432 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 41.990 18.635 0.582 1.00 0.00 H new ATOM 316 N LYS X 17 45.002 12.512 2.350 1.00 0.00 N ATOM 317 CA LYS X 17 44.586 11.504 3.355 1.00 0.00 C ATOM 318 C LYS X 17 43.558 10.484 2.773 1.00 0.00 C ATOM 319 O LYS X 17 42.691 10.110 3.486 1.00 0.00 O ATOM 320 CB LYS X 17 44.000 12.145 4.662 1.00 0.00 C ATOM 321 CG LYS X 17 45.117 12.560 5.638 1.00 0.00 C ATOM 322 CD LYS X 17 44.491 12.956 6.980 1.00 0.00 C ATOM 323 CE LYS X 17 45.585 13.431 7.937 1.00 0.00 C ATOM 324 NZ LYS X 17 45.016 13.573 9.308 1.00 0.00 N ATOM 0 H LYS X 17 45.267 12.075 1.467 1.00 0.00 H new ATOM 0 HA LYS X 17 45.501 10.975 3.620 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.399 13.017 4.403 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.335 11.433 5.151 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.818 11.737 5.779 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.684 13.395 5.227 1.00 0.00 H new ATOM 0 HD2 LYS X 17 43.756 13.747 6.830 1.00 0.00 H new ATOM 0 HD3 LYS X 17 43.961 12.106 7.410 1.00 0.00 H new ATOM 0 HE2 LYS X 17 46.410 12.719 7.946 1.00 0.00 H new ATOM 0 HE3 LYS X 17 45.990 14.385 7.599 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 45.759 13.896 9.960 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 44.242 14.268 9.293 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 44.649 12.654 9.629 1.00 0.00 H new ATOM 338 N TRP X 18 43.716 10.068 1.487 1.00 0.00 N ATOM 339 CA TRP X 18 42.875 9.144 0.684 1.00 0.00 C ATOM 340 C TRP X 18 41.997 9.889 -0.172 1.00 0.00 C ATOM 341 O TRP X 18 40.892 9.472 -0.416 1.00 0.00 O ATOM 342 CB TRP X 18 42.175 7.919 1.372 1.00 0.00 C ATOM 343 CG TRP X 18 42.154 6.691 0.495 1.00 0.00 C ATOM 344 CD1 TRP X 18 41.930 6.681 -0.842 1.00 0.00 C ATOM 345 CD2 TRP X 18 42.345 5.299 0.886 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.983 5.375 -1.300 1.00 0.00 N ATOM 347 CE2 TRP X 18 42.234 4.484 -0.277 1.00 0.00 C ATOM 348 CE3 TRP X 18 42.607 4.665 2.127 1.00 0.00 C ATOM 349 CZ2 TRP X 18 42.376 3.087 -0.212 1.00 0.00 C ATOM 350 CZ3 TRP X 18 42.750 3.258 2.197 1.00 0.00 C ATOM 351 CH2 TRP X 18 42.636 2.472 1.030 1.00 0.00 C ATOM 0 H TRP X 18 44.508 10.403 0.938 1.00 0.00 H new ATOM 0 HA TRP X 18 43.619 8.597 0.105 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.692 7.686 2.303 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.152 8.190 1.634 1.00 0.00 H new ATOM 0 HD1 TRP X 18 41.741 7.552 -1.452 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.852 5.105 -2.275 1.00 0.00 H new ATOM 0 HE3 TRP X 18 42.698 5.259 3.024 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 42.287 2.489 -1.107 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 42.947 2.784 3.147 1.00 0.00 H new ATOM 0 HH2 TRP X 18 42.748 1.399 1.088 1.00 0.00 H new ATOM 362 N ARG X 19 42.488 11.070 -0.602 1.00 0.00 N ATOM 363 CA ARG X 19 41.682 11.938 -1.334 1.00 0.00 C ATOM 364 C ARG X 19 40.910 12.338 -0.162 1.00 0.00 C ATOM 365 O ARG X 19 39.807 11.922 0.039 1.00 0.00 O ATOM 366 CB ARG X 19 40.864 11.246 -2.400 1.00 0.00 C ATOM 367 CG ARG X 19 41.773 10.390 -3.296 1.00 0.00 C ATOM 368 CD ARG X 19 41.013 9.995 -4.565 1.00 0.00 C ATOM 369 NE ARG X 19 41.859 9.087 -5.389 1.00 0.00 N ATOM 370 CZ ARG X 19 41.392 8.596 -6.506 1.00 0.00 C ATOM 371 NH1 ARG X 19 40.495 7.649 -6.476 1.00 0.00 N ATOM 372 NH2 ARG X 19 41.821 9.053 -7.650 1.00 0.00 N ATOM 0 H ARG X 19 43.438 11.400 -0.433 1.00 0.00 H new ATOM 0 HA ARG X 19 42.155 12.715 -1.934 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.104 10.618 -1.935 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.339 11.987 -3.004 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.673 10.947 -3.557 1.00 0.00 H new ATOM 0 HG3 ARG X 19 42.095 9.498 -2.759 1.00 0.00 H new ATOM 0 HD2 ARG X 19 40.078 9.500 -4.302 1.00 0.00 H new ATOM 0 HD3 ARG X 19 40.752 10.885 -5.137 1.00 0.00 H new ATOM 0 HE ARG X 19 42.802 8.849 -5.081 1.00 0.00 H new ATOM 0 HH11 ARG X 19 40.159 7.293 -5.581 1.00 0.00 H new ATOM 0 HH12 ARG X 19 40.130 7.265 -7.347 1.00 0.00 H new ATOM 0 HH21 ARG X 19 42.521 9.794 -7.673 1.00 0.00 H new ATOM 0 HH22 ARG X 19 41.456 8.669 -8.522 1.00 0.00 H new ATOM 386 N LYS X 20 41.720 12.929 0.694 1.00 0.00 N ATOM 387 CA LYS X 20 41.487 13.327 2.061 1.00 0.00 C ATOM 388 C LYS X 20 41.012 12.283 2.924 1.00 0.00 C ATOM 389 O LYS X 20 40.772 12.545 4.090 1.00 0.00 O ATOM 390 CB LYS X 20 40.728 14.623 2.286 1.00 0.00 C ATOM 391 CG LYS X 20 41.020 15.240 3.691 1.00 0.00 C ATOM 392 CD LYS X 20 40.769 16.755 3.668 1.00 0.00 C ATOM 393 CE LYS X 20 41.167 17.362 5.014 1.00 0.00 C ATOM 394 NZ LYS X 20 40.212 16.911 6.065 1.00 0.00 N ATOM 0 H LYS X 20 42.670 13.168 0.409 1.00 0.00 H new ATOM 0 HA LYS X 20 42.509 13.556 2.364 1.00 0.00 H new ATOM 0 HB2 LYS X 20 41.000 15.341 1.512 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.658 14.438 2.187 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.385 14.770 4.442 1.00 0.00 H new ATOM 0 HG3 LYS X 20 42.053 15.039 3.977 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.344 17.217 2.865 1.00 0.00 H new ATOM 0 HD3 LYS X 20 39.717 16.956 3.464 1.00 0.00 H new ATOM 0 HE2 LYS X 20 42.181 17.060 5.275 1.00 0.00 H new ATOM 0 HE3 LYS X 20 41.165 18.450 4.949 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 40.342 17.486 6.922 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 39.237 17.021 5.719 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 40.389 15.911 6.289 1.00 0.00 H new ATOM 408 N ALA X 21 40.916 11.123 2.353 1.00 0.00 N ATOM 409 CA ALA X 21 40.397 9.922 3.162 1.00 0.00 C ATOM 410 C ALA X 21 39.255 9.444 2.438 1.00 0.00 C ATOM 411 O ALA X 21 38.197 9.151 2.998 1.00 0.00 O ATOM 412 CB ALA X 21 39.900 10.296 4.552 1.00 0.00 C ATOM 0 H ALA X 21 41.161 10.925 1.383 1.00 0.00 H new ATOM 0 HA ALA X 21 41.209 9.205 3.284 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.549 9.401 5.066 1.00 0.00 H new ATOM 0 HB2 ALA X 21 40.714 10.745 5.121 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.081 11.010 4.466 1.00 0.00 H new ATOM 418 N VAL X 22 39.389 9.623 1.159 1.00 0.00 N ATOM 419 CA VAL X 22 38.310 9.477 0.361 1.00 0.00 C ATOM 420 C VAL X 22 37.613 10.725 0.817 1.00 0.00 C ATOM 421 O VAL X 22 36.408 10.843 0.599 1.00 0.00 O ATOM 422 CB VAL X 22 37.439 8.195 0.604 1.00 0.00 C ATOM 423 CG1 VAL X 22 36.567 7.936 -0.633 1.00 0.00 C ATOM 424 CG2 VAL X 22 38.352 6.976 0.849 1.00 0.00 C ATOM 0 H VAL X 22 40.258 9.871 0.686 1.00 0.00 H new ATOM 0 HA VAL X 22 38.533 9.353 -0.699 1.00 0.00 H new ATOM 0 HB VAL X 22 36.807 8.350 1.479 1.00 0.00 H new ATOM 0 HG11 VAL X 22 35.959 7.046 -0.470 1.00 0.00 H new ATOM 0 HG12 VAL X 22 35.916 8.793 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL X 22 37.206 7.785 -1.503 1.00 0.00 H new ATOM 0 HG21 VAL X 22 37.739 6.090 1.017 1.00 0.00 H new ATOM 0 HG22 VAL X 22 38.988 6.817 -0.022 1.00 0.00 H new ATOM 0 HG23 VAL X 22 38.974 7.158 1.725 1.00 0.00 H new ATOM 434 N ILE X 23 38.409 11.739 1.508 1.00 0.00 N ATOM 435 CA ILE X 23 37.595 12.943 1.908 1.00 0.00 C ATOM 436 C ILE X 23 37.777 13.985 0.856 1.00 0.00 C ATOM 437 O ILE X 23 36.826 14.625 0.409 1.00 0.00 O ATOM 438 CB ILE X 23 37.720 13.427 3.403 1.00 0.00 C ATOM 439 CG1 ILE X 23 36.784 12.558 4.283 1.00 0.00 C ATOM 440 CG2 ILE X 23 37.282 14.901 3.548 1.00 0.00 C ATOM 441 CD1 ILE X 23 37.082 12.766 5.781 1.00 0.00 C ATOM 0 H ILE X 23 39.403 11.721 1.737 1.00 0.00 H new ATOM 0 HA ILE X 23 36.546 12.650 1.939 1.00 0.00 H new ATOM 0 HB ILE X 23 38.761 13.333 3.712 1.00 0.00 H new ATOM 0 HG12 ILE X 23 35.745 12.813 4.077 1.00 0.00 H new ATOM 0 HG13 ILE X 23 36.911 11.506 4.026 1.00 0.00 H new ATOM 0 HG21 ILE X 23 37.378 15.208 4.589 1.00 0.00 H new ATOM 0 HG22 ILE X 23 37.915 15.532 2.923 1.00 0.00 H new ATOM 0 HG23 ILE X 23 36.243 15.005 3.234 1.00 0.00 H new ATOM 0 HD11 ILE X 23 36.412 12.145 6.375 1.00 0.00 H new ATOM 0 HD12 ILE X 23 38.115 12.486 5.989 1.00 0.00 H new ATOM 0 HD13 ILE X 23 36.931 13.814 6.040 1.00 0.00 H new ATOM 453 N ALA X 24 38.985 14.009 0.336 1.00 0.00 N ATOM 454 CA ALA X 24 39.257 14.825 -0.836 1.00 0.00 C ATOM 455 C ALA X 24 38.558 14.178 -1.917 1.00 0.00 C ATOM 456 O ALA X 24 38.002 14.739 -2.861 1.00 0.00 O ATOM 457 CB ALA X 24 40.727 15.159 -1.208 1.00 0.00 C ATOM 0 H ALA X 24 39.783 13.485 0.695 1.00 0.00 H new ATOM 0 HA ALA X 24 38.910 15.832 -0.603 1.00 0.00 H new ATOM 0 HB1 ALA X 24 40.744 15.775 -2.107 1.00 0.00 H new ATOM 0 HB2 ALA X 24 41.196 15.702 -0.387 1.00 0.00 H new ATOM 0 HB3 ALA X 24 41.275 14.235 -1.391 1.00 0.00 H new ATOM 463 N TRP X 25 38.521 12.999 -1.598 1.00 0.00 N ATOM 464 CA TRP X 25 37.750 12.011 -2.390 1.00 0.00 C ATOM 465 C TRP X 25 38.105 12.051 -3.883 1.00 0.00 C ATOM 466 O TRP X 25 37.836 11.071 -4.557 1.00 0.00 O ATOM 467 CB TRP X 25 36.250 12.332 -2.245 1.00 0.00 C ATOM 468 CG TRP X 25 35.413 11.435 -3.118 1.00 0.00 C ATOM 469 CD1 TRP X 25 35.653 10.123 -3.379 1.00 0.00 C ATOM 470 CD2 TRP X 25 34.195 11.776 -3.844 1.00 0.00 C ATOM 471 NE1 TRP X 25 34.664 9.642 -4.220 1.00 0.00 N ATOM 472 CE2 TRP X 25 33.741 10.617 -4.536 1.00 0.00 C ATOM 473 CE3 TRP X 25 33.442 12.970 -3.972 1.00 0.00 C ATOM 474 CZ2 TRP X 25 32.580 10.641 -5.329 1.00 0.00 C ATOM 475 CZ3 TRP X 25 32.272 13.000 -4.768 1.00 0.00 C ATOM 476 CH2 TRP X 25 31.844 11.836 -5.445 1.00 0.00 C ATOM 477 OXT TRP X 25 38.703 13.025 -4.310 1.00 0.00 O ATOM 0 H TRP X 25 39.002 12.610 -0.787 1.00 0.00 H new ATOM 0 HA TRP X 25 37.995 11.019 -2.011 1.00 0.00 H new ATOM 0 HB2 TRP X 25 35.949 12.214 -1.204 1.00 0.00 H new ATOM 0 HB3 TRP X 25 36.071 13.373 -2.512 1.00 0.00 H new ATOM 0 HD1 TRP X 25 36.482 9.548 -2.993 1.00 0.00 H new ATOM 0 HE1 TRP X 25 34.623 8.683 -4.564 1.00 0.00 H new ATOM 0 HE3 TRP X 25 33.763 13.864 -3.458 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 32.255 9.750 -5.845 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 31.705 13.915 -4.858 1.00 0.00 H new ATOM 0 HH2 TRP X 25 30.951 11.863 -6.052 1.00 0.00 H new TER 488 TRP X 25