USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 233 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 : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -16.5! C(o=-16!,f=-28!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 10.494 -7.735 2.792 1.00 0.00 N ATOM 2 CA PRO A 1 10.229 -6.380 3.329 1.00 0.00 C ATOM 3 C PRO A 1 9.211 -5.659 2.442 1.00 0.00 C ATOM 4 O PRO A 1 9.383 -5.554 1.244 1.00 0.00 O ATOM 5 CB PRO A 1 11.542 -5.606 3.342 1.00 0.00 C ATOM 6 CG PRO A 1 12.568 -6.557 2.802 1.00 0.00 C ATOM 7 CD PRO A 1 11.822 -7.740 2.160 1.00 0.00 C ATOM 0 H2 PRO A 1 9.778 -7.992 2.113 1.00 0.00 H new ATOM 0 H3 PRO A 1 10.456 -8.426 3.541 1.00 0.00 H new ATOM 0 HA PRO A 1 9.823 -6.449 4.338 1.00 0.00 H new ATOM 0 HB2 PRO A 1 11.475 -4.709 2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 1 11.798 -5.283 4.351 1.00 0.00 H new ATOM 0 HG2 PRO A 1 13.200 -6.060 2.066 1.00 0.00 H new ATOM 0 HG3 PRO A 1 13.223 -6.906 3.600 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.746 -7.620 1.079 1.00 0.00 H new ATOM 0 HD3 PRO A 1 12.342 -8.681 2.341 1.00 0.00 H new ATOM 17 N PHE A 2 8.151 -5.160 3.020 1.00 0.00 N ATOM 18 CA PHE A 2 7.121 -4.449 2.209 1.00 0.00 C ATOM 19 C PHE A 2 7.778 -3.291 1.441 1.00 0.00 C ATOM 20 O PHE A 2 8.205 -2.317 2.028 1.00 0.00 O ATOM 21 CB PHE A 2 6.042 -3.882 3.138 1.00 0.00 C ATOM 22 CG PHE A 2 6.576 -2.658 3.838 1.00 0.00 C ATOM 23 CD1 PHE A 2 7.683 -2.767 4.685 1.00 0.00 C ATOM 24 CD2 PHE A 2 5.967 -1.413 3.639 1.00 0.00 C ATOM 25 CE1 PHE A 2 8.183 -1.633 5.335 1.00 0.00 C ATOM 26 CE2 PHE A 2 6.465 -0.278 4.288 1.00 0.00 C ATOM 27 CZ PHE A 2 7.574 -0.388 5.137 1.00 0.00 C ATOM 0 H PHE A 2 7.954 -5.214 4.019 1.00 0.00 H new ATOM 0 HA PHE A 2 6.672 -5.149 1.505 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.151 -3.627 2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.746 -4.633 3.870 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.153 -3.727 4.838 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.112 -1.329 2.984 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.038 -1.718 5.989 1.00 0.00 H new ATOM 0 HE2 PHE A 2 5.995 0.682 4.135 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.959 0.487 5.639 1.00 0.00 H new ATOM 37 N PRO A 3 7.852 -3.390 0.131 1.00 0.00 N ATOM 38 CA PRO A 3 8.456 -2.329 -0.720 1.00 0.00 C ATOM 39 C PRO A 3 7.706 -0.974 -0.710 1.00 0.00 C ATOM 40 O PRO A 3 8.335 0.062 -0.795 1.00 0.00 O ATOM 41 CB PRO A 3 8.469 -2.906 -2.140 1.00 0.00 C ATOM 42 CG PRO A 3 7.884 -4.279 -2.083 1.00 0.00 C ATOM 43 CD PRO A 3 7.376 -4.532 -0.666 1.00 0.00 C ATOM 0 HA PRO A 3 9.445 -2.088 -0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.892 -2.273 -2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.487 -2.941 -2.528 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.068 -4.373 -2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.634 -5.022 -2.354 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.288 -4.599 -0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.761 -5.473 -0.273 1.00 0.00 H new ATOM 51 N PRO A 4 6.389 -0.953 -0.641 1.00 0.00 N ATOM 52 CA PRO A 4 5.632 0.332 -0.667 1.00 0.00 C ATOM 53 C PRO A 4 6.114 1.329 0.392 1.00 0.00 C ATOM 54 O PRO A 4 6.306 0.992 1.543 1.00 0.00 O ATOM 55 CB PRO A 4 4.167 -0.049 -0.414 1.00 0.00 C ATOM 56 CG PRO A 4 4.109 -1.534 -0.254 1.00 0.00 C ATOM 57 CD PRO A 4 5.497 -2.116 -0.529 1.00 0.00 C ATOM 0 HA PRO A 4 5.777 0.835 -1.623 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.791 0.448 0.480 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.539 0.272 -1.245 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.785 -1.792 0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.379 -1.959 -0.942 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.813 -2.778 0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.502 -2.705 -1.446 1.00 0.00 H new ATOM 65 N THR A 5 6.307 2.560 -0.002 1.00 0.00 N ATOM 66 CA THR A 5 6.772 3.605 0.956 1.00 0.00 C ATOM 67 C THR A 5 5.803 4.793 0.901 1.00 0.00 C ATOM 68 O THR A 5 6.014 5.729 0.156 1.00 0.00 O ATOM 69 CB THR A 5 8.172 4.074 0.549 1.00 0.00 C ATOM 70 OG1 THR A 5 8.531 5.213 1.318 1.00 0.00 O ATOM 71 CG2 THR A 5 8.180 4.436 -0.937 1.00 0.00 C ATOM 0 H THR A 5 6.161 2.889 -0.956 1.00 0.00 H new ATOM 0 HA THR A 5 6.803 3.198 1.967 1.00 0.00 H new ATOM 0 HB THR A 5 8.889 3.273 0.729 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.427 5.513 1.059 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.177 4.770 -1.225 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.906 3.561 -1.526 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.463 5.236 -1.120 1.00 0.00 H new ATOM 79 N PRO A 6 4.734 4.753 1.660 1.00 0.00 N ATOM 80 CA PRO A 6 3.726 5.843 1.649 1.00 0.00 C ATOM 81 C PRO A 6 4.349 7.213 1.958 1.00 0.00 C ATOM 82 O PRO A 6 5.337 7.299 2.660 1.00 0.00 O ATOM 83 CB PRO A 6 2.712 5.469 2.741 1.00 0.00 C ATOM 84 CG PRO A 6 3.160 4.178 3.352 1.00 0.00 C ATOM 85 CD PRO A 6 4.385 3.674 2.588 1.00 0.00 C ATOM 0 HA PRO A 6 3.271 5.935 0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.658 6.252 3.497 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.713 5.366 2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.404 4.322 4.404 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.358 3.441 3.309 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.210 3.457 3.267 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.162 2.751 2.052 1.00 0.00 H new ATOM 93 N PRO A 7 3.771 8.279 1.450 1.00 0.00 N ATOM 94 CA PRO A 7 4.289 9.652 1.704 1.00 0.00 C ATOM 95 C PRO A 7 4.163 10.046 3.179 1.00 0.00 C ATOM 96 O PRO A 7 5.145 10.290 3.852 1.00 0.00 O ATOM 97 CB PRO A 7 3.422 10.580 0.849 1.00 0.00 C ATOM 98 CG PRO A 7 2.428 9.732 0.123 1.00 0.00 C ATOM 99 CD PRO A 7 2.584 8.283 0.584 1.00 0.00 C ATOM 0 HA PRO A 7 5.348 9.714 1.455 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.914 11.313 1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.038 11.136 0.143 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.416 10.084 0.322 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.585 9.804 -0.953 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.701 7.945 1.126 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.714 7.612 -0.265 1.00 0.00 H new ATOM 107 N GLY A 8 2.960 10.108 3.684 1.00 0.00 N ATOM 108 CA GLY A 8 2.770 10.485 5.114 1.00 0.00 C ATOM 109 C GLY A 8 1.274 10.545 5.434 1.00 0.00 C ATOM 110 O GLY A 8 0.437 10.382 4.568 1.00 0.00 O ATOM 0 H GLY A 8 2.102 9.914 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.262 9.758 5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.233 11.452 5.311 1.00 0.00 H new ATOM 114 N GLU A 9 0.933 10.776 6.673 1.00 0.00 N ATOM 115 CA GLU A 9 -0.506 10.846 7.053 1.00 0.00 C ATOM 116 C GLU A 9 -1.157 12.068 6.397 1.00 0.00 C ATOM 117 O GLU A 9 -2.312 12.043 6.022 1.00 0.00 O ATOM 118 CB GLU A 9 -0.620 10.962 8.574 1.00 0.00 C ATOM 119 CG GLU A 9 -0.013 9.717 9.225 1.00 0.00 C ATOM 120 CD GLU A 9 -0.191 9.793 10.742 1.00 0.00 C ATOM 121 OE1 GLU A 9 -0.467 10.876 11.234 1.00 0.00 O ATOM 122 OE2 GLU A 9 -0.054 8.766 11.387 1.00 0.00 O ATOM 0 H GLU A 9 1.591 10.919 7.439 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.015 9.944 6.713 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.103 11.856 8.921 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.665 11.065 8.865 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.495 8.820 8.837 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.046 9.644 8.976 1.00 0.00 H new ATOM 129 N GLU A 10 -0.424 13.138 6.266 1.00 0.00 N ATOM 130 CA GLU A 10 -0.990 14.370 5.645 1.00 0.00 C ATOM 131 C GLU A 10 -1.364 14.106 4.182 1.00 0.00 C ATOM 132 O GLU A 10 -2.229 14.754 3.628 1.00 0.00 O ATOM 133 CB GLU A 10 0.050 15.492 5.705 1.00 0.00 C ATOM 134 CG GLU A 10 0.282 15.904 7.160 1.00 0.00 C ATOM 135 CD GLU A 10 1.225 14.905 7.832 1.00 0.00 C ATOM 136 OE1 GLU A 10 1.879 14.164 7.117 1.00 0.00 O ATOM 137 OE2 GLU A 10 1.277 14.898 9.051 1.00 0.00 O ATOM 0 H GLU A 10 0.549 13.213 6.564 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.886 14.662 6.193 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.986 15.157 5.258 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.292 16.349 5.125 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.708 16.906 7.201 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.667 15.939 7.694 1.00 0.00 H new ATOM 144 N ALA A 11 -0.709 13.173 3.545 1.00 0.00 N ATOM 145 CA ALA A 11 -1.020 12.889 2.114 1.00 0.00 C ATOM 146 C ALA A 11 -2.500 12.514 1.964 1.00 0.00 C ATOM 147 O ALA A 11 -3.087 11.908 2.840 1.00 0.00 O ATOM 148 CB ALA A 11 -0.149 11.731 1.630 1.00 0.00 C ATOM 0 H ALA A 11 0.027 12.596 3.953 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.816 13.778 1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.373 11.520 0.584 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.903 12.001 1.729 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.354 10.845 2.231 1.00 0.00 H new ATOM 154 N PRO A 12 -3.099 12.877 0.857 1.00 0.00 N ATOM 155 CA PRO A 12 -4.533 12.579 0.584 1.00 0.00 C ATOM 156 C PRO A 12 -4.868 11.101 0.813 1.00 0.00 C ATOM 157 O PRO A 12 -4.033 10.232 0.661 1.00 0.00 O ATOM 158 CB PRO A 12 -4.743 12.942 -0.899 1.00 0.00 C ATOM 159 CG PRO A 12 -3.422 13.433 -1.426 1.00 0.00 C ATOM 160 CD PRO A 12 -2.471 13.612 -0.243 1.00 0.00 C ATOM 0 HA PRO A 12 -5.181 13.143 1.255 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.084 12.074 -1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.509 13.711 -1.003 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.010 12.721 -2.140 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.551 14.377 -1.956 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.481 13.216 -0.468 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.344 14.665 0.007 1.00 0.00 H new ATOM 168 N VAL A 13 -6.086 10.812 1.185 1.00 0.00 N ATOM 169 CA VAL A 13 -6.484 9.395 1.430 1.00 0.00 C ATOM 170 C VAL A 13 -6.271 8.559 0.164 1.00 0.00 C ATOM 171 O VAL A 13 -6.158 7.351 0.223 1.00 0.00 O ATOM 172 CB VAL A 13 -7.960 9.338 1.832 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.836 9.576 0.601 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.274 7.959 2.417 1.00 0.00 C ATOM 0 H VAL A 13 -6.826 11.499 1.330 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.868 8.990 2.233 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.162 10.108 2.577 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.887 9.535 0.889 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.613 10.556 0.180 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.634 8.806 -0.144 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.325 7.916 2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.070 7.192 1.670 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.651 7.785 3.294 1.00 0.00 H new ATOM 184 N GLU A 14 -6.213 9.185 -0.981 1.00 0.00 N ATOM 185 CA GLU A 14 -6.008 8.410 -2.232 1.00 0.00 C ATOM 186 C GLU A 14 -4.641 7.744 -2.173 1.00 0.00 C ATOM 187 O GLU A 14 -4.459 6.628 -2.617 1.00 0.00 O ATOM 188 CB GLU A 14 -6.068 9.356 -3.433 1.00 0.00 C ATOM 189 CG GLU A 14 -7.464 9.973 -3.527 1.00 0.00 C ATOM 190 CD GLU A 14 -7.540 10.888 -4.751 1.00 0.00 C ATOM 191 OE1 GLU A 14 -6.500 11.158 -5.329 1.00 0.00 O ATOM 192 OE2 GLU A 14 -8.636 11.302 -5.090 1.00 0.00 O ATOM 0 H GLU A 14 -6.299 10.194 -1.101 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.785 7.653 -2.335 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.318 10.140 -3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.836 8.813 -4.349 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -8.216 9.187 -3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.684 10.540 -2.622 1.00 0.00 H new ATOM 199 N ASP A 15 -3.675 8.420 -1.616 1.00 0.00 N ATOM 200 CA ASP A 15 -2.323 7.821 -1.519 1.00 0.00 C ATOM 201 C ASP A 15 -2.385 6.591 -0.616 1.00 0.00 C ATOM 202 O ASP A 15 -1.761 5.580 -0.874 1.00 0.00 O ATOM 203 CB ASP A 15 -1.346 8.842 -0.929 1.00 0.00 C ATOM 204 CG ASP A 15 -1.177 10.007 -1.904 1.00 0.00 C ATOM 205 OD1 ASP A 15 -1.565 9.853 -3.051 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.666 11.034 -1.489 1.00 0.00 O ATOM 0 H ASP A 15 -3.767 9.358 -1.226 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.980 7.532 -2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.718 9.206 0.029 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.382 8.371 -0.738 1.00 0.00 H new ATOM 211 N LEU A 16 -3.137 6.672 0.448 1.00 0.00 N ATOM 212 CA LEU A 16 -3.244 5.515 1.374 1.00 0.00 C ATOM 213 C LEU A 16 -3.878 4.332 0.642 1.00 0.00 C ATOM 214 O LEU A 16 -3.475 3.199 0.813 1.00 0.00 O ATOM 215 CB LEU A 16 -4.118 5.900 2.570 1.00 0.00 C ATOM 216 CG LEU A 16 -4.102 4.772 3.604 1.00 0.00 C ATOM 217 CD1 LEU A 16 -2.861 4.901 4.489 1.00 0.00 C ATOM 218 CD2 LEU A 16 -5.354 4.864 4.476 1.00 0.00 C ATOM 0 H LEU A 16 -3.682 7.492 0.714 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.250 5.236 1.723 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.751 6.823 3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.139 6.090 2.240 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.082 3.812 3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.853 4.096 5.224 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.965 4.837 3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.879 5.862 5.003 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.344 4.061 5.213 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.371 5.826 4.988 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.241 4.771 3.850 1.00 0.00 H new ATOM 230 N ILE A 17 -4.866 4.583 -0.174 1.00 0.00 N ATOM 231 CA ILE A 17 -5.518 3.465 -0.910 1.00 0.00 C ATOM 232 C ILE A 17 -4.472 2.725 -1.744 1.00 0.00 C ATOM 233 O ILE A 17 -4.381 1.513 -1.707 1.00 0.00 O ATOM 234 CB ILE A 17 -6.604 4.015 -1.836 1.00 0.00 C ATOM 235 CG1 ILE A 17 -7.683 4.712 -1.005 1.00 0.00 C ATOM 236 CG2 ILE A 17 -7.232 2.865 -2.626 1.00 0.00 C ATOM 237 CD1 ILE A 17 -8.712 5.353 -1.939 1.00 0.00 C ATOM 0 H ILE A 17 -5.248 5.510 -0.362 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.969 2.780 -0.192 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.161 4.732 -2.527 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.171 3.993 -0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.232 5.472 -0.367 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.006 3.257 -3.286 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.464 2.370 -3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.674 2.147 -1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.481 5.850 -1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.217 6.084 -2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.172 4.582 -2.558 1.00 0.00 H new ATOM 249 N ARG A 18 -3.677 3.441 -2.494 1.00 0.00 N ATOM 250 CA ARG A 18 -2.641 2.772 -3.321 1.00 0.00 C ATOM 251 C ARG A 18 -1.765 1.907 -2.417 1.00 0.00 C ATOM 252 O ARG A 18 -1.379 0.812 -2.771 1.00 0.00 O ATOM 253 CB ARG A 18 -1.784 3.834 -4.016 1.00 0.00 C ATOM 254 CG ARG A 18 -0.821 3.161 -4.995 1.00 0.00 C ATOM 255 CD ARG A 18 -0.974 3.796 -6.377 1.00 0.00 C ATOM 256 NE ARG A 18 -2.290 3.401 -6.955 1.00 0.00 N ATOM 257 CZ ARG A 18 -3.182 4.312 -7.233 1.00 0.00 C ATOM 258 NH1 ARG A 18 -2.805 5.522 -7.543 1.00 0.00 N ATOM 259 NH2 ARG A 18 -4.451 4.011 -7.199 1.00 0.00 N ATOM 0 H ARG A 18 -3.703 4.458 -2.567 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.114 2.144 -4.076 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.423 4.540 -4.547 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.224 4.405 -3.275 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.205 3.269 -4.645 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.028 2.092 -5.049 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.908 4.881 -6.301 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.164 3.472 -7.031 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.494 2.418 -7.133 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.813 5.756 -7.568 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.503 6.234 -7.760 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.744 3.065 -6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.150 4.722 -7.416 1.00 0.00 H new ATOM 273 N PHE A 19 -1.459 2.383 -1.244 1.00 0.00 N ATOM 274 CA PHE A 19 -0.624 1.576 -0.313 1.00 0.00 C ATOM 275 C PHE A 19 -1.333 0.255 -0.023 1.00 0.00 C ATOM 276 O PHE A 19 -0.735 -0.803 -0.045 1.00 0.00 O ATOM 277 CB PHE A 19 -0.431 2.345 0.995 1.00 0.00 C ATOM 278 CG PHE A 19 0.397 1.520 1.950 1.00 0.00 C ATOM 279 CD1 PHE A 19 1.793 1.519 1.851 1.00 0.00 C ATOM 280 CD2 PHE A 19 -0.235 0.755 2.938 1.00 0.00 C ATOM 281 CE1 PHE A 19 2.557 0.754 2.742 1.00 0.00 C ATOM 282 CE2 PHE A 19 0.529 -0.010 3.829 1.00 0.00 C ATOM 283 CZ PHE A 19 1.924 -0.010 3.729 1.00 0.00 C ATOM 0 H PHE A 19 -1.750 3.294 -0.890 1.00 0.00 H new ATOM 0 HA PHE A 19 0.348 1.382 -0.767 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.062 3.297 0.799 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.399 2.573 1.441 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.281 2.108 1.088 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.312 0.755 3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.634 0.754 2.667 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.041 -0.599 4.592 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.514 -0.601 4.415 1.00 0.00 H new ATOM 293 N TYR A 20 -2.607 0.310 0.250 1.00 0.00 N ATOM 294 CA TYR A 20 -3.364 -0.939 0.546 1.00 0.00 C ATOM 295 C TYR A 20 -3.352 -1.862 -0.674 1.00 0.00 C ATOM 296 O TYR A 20 -3.212 -3.063 -0.548 1.00 0.00 O ATOM 297 CB TYR A 20 -4.811 -0.592 0.898 1.00 0.00 C ATOM 298 CG TYR A 20 -5.550 -1.858 1.261 1.00 0.00 C ATOM 299 CD1 TYR A 20 -5.532 -2.327 2.580 1.00 0.00 C ATOM 300 CD2 TYR A 20 -6.250 -2.564 0.277 1.00 0.00 C ATOM 301 CE1 TYR A 20 -6.217 -3.502 2.914 1.00 0.00 C ATOM 302 CE2 TYR A 20 -6.936 -3.738 0.611 1.00 0.00 C ATOM 303 CZ TYR A 20 -6.919 -4.207 1.929 1.00 0.00 C ATOM 304 OH TYR A 20 -7.595 -5.364 2.259 1.00 0.00 O ATOM 0 H TYR A 20 -3.158 1.168 0.281 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.891 -1.446 1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.837 0.110 1.731 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.296 -0.103 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.990 -1.783 3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.261 -2.203 -0.741 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.204 -3.864 3.931 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.478 -4.281 -0.149 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.030 -5.728 1.460 1.00 0.00 H new ATOM 314 N ASN A 21 -3.516 -1.321 -1.853 1.00 0.00 N ATOM 315 CA ASN A 21 -3.531 -2.183 -3.063 1.00 0.00 C ATOM 316 C ASN A 21 -2.168 -2.860 -3.241 1.00 0.00 C ATOM 317 O ASN A 21 -2.084 -3.983 -3.699 1.00 0.00 O ATOM 318 CB ASN A 21 -3.892 -1.338 -4.294 1.00 0.00 C ATOM 319 CG ASN A 21 -2.703 -0.488 -4.753 1.00 0.00 C ATOM 320 OD1 ASN A 21 -1.583 -0.705 -4.351 1.00 0.00 O ATOM 321 ND2 ASN A 21 -2.908 0.484 -5.597 1.00 0.00 N ATOM 0 H ASN A 21 -3.639 -0.323 -2.026 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.284 -2.963 -2.946 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.210 -1.992 -5.106 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.736 -0.690 -4.058 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.126 1.057 -5.915 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.850 0.672 -5.940 1.00 0.00 H new ATOM 328 N ASP A 22 -1.101 -2.202 -2.880 1.00 0.00 N ATOM 329 CA ASP A 22 0.235 -2.837 -3.029 1.00 0.00 C ATOM 330 C ASP A 22 0.326 -4.008 -2.054 1.00 0.00 C ATOM 331 O ASP A 22 0.794 -5.080 -2.385 1.00 0.00 O ATOM 332 CB ASP A 22 1.323 -1.812 -2.713 1.00 0.00 C ATOM 333 CG ASP A 22 1.241 -0.658 -3.716 1.00 0.00 C ATOM 334 OD1 ASP A 22 0.623 -0.843 -4.753 1.00 0.00 O ATOM 335 OD2 ASP A 22 1.795 0.391 -3.430 1.00 0.00 O ATOM 0 H ASP A 22 -1.097 -1.259 -2.491 1.00 0.00 H new ATOM 0 HA ASP A 22 0.372 -3.194 -4.050 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.199 -1.435 -1.698 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.306 -2.281 -2.761 1.00 0.00 H new ATOM 340 N LEU A 23 -0.141 -3.811 -0.852 1.00 0.00 N ATOM 341 CA LEU A 23 -0.111 -4.904 0.155 1.00 0.00 C ATOM 342 C LEU A 23 -0.980 -6.057 -0.345 1.00 0.00 C ATOM 343 O LEU A 23 -0.653 -7.215 -0.179 1.00 0.00 O ATOM 344 CB LEU A 23 -0.668 -4.376 1.478 1.00 0.00 C ATOM 345 CG LEU A 23 -0.530 -5.445 2.562 1.00 0.00 C ATOM 346 CD1 LEU A 23 0.882 -5.399 3.146 1.00 0.00 C ATOM 347 CD2 LEU A 23 -1.551 -5.172 3.669 1.00 0.00 C ATOM 0 H LEU A 23 -0.544 -2.933 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 23 0.911 -5.253 0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.133 -3.474 1.774 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.716 -4.100 1.358 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.710 -6.430 2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.981 -6.161 3.919 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.609 -5.587 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.064 -4.416 3.580 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.458 -5.931 4.445 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.366 -4.188 4.100 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.557 -5.202 3.251 1.00 0.00 H new ATOM 359 N GLN A 24 -2.083 -5.742 -0.964 1.00 0.00 N ATOM 360 CA GLN A 24 -2.975 -6.812 -1.486 1.00 0.00 C ATOM 361 C GLN A 24 -2.182 -7.676 -2.469 1.00 0.00 C ATOM 362 O GLN A 24 -2.294 -8.885 -2.480 1.00 0.00 O ATOM 363 CB GLN A 24 -4.171 -6.168 -2.195 1.00 0.00 C ATOM 364 CG GLN A 24 -5.230 -7.228 -2.498 1.00 0.00 C ATOM 365 CD GLN A 24 -6.508 -6.540 -2.985 1.00 0.00 C ATOM 366 OE1 GLN A 24 -7.227 -5.950 -2.204 1.00 0.00 O ATOM 367 NE2 GLN A 24 -6.825 -6.591 -4.250 1.00 0.00 N ATOM 0 H GLN A 24 -2.405 -4.789 -1.131 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.340 -7.435 -0.669 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.597 -5.385 -1.568 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.844 -5.694 -3.120 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.863 -7.919 -3.257 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.438 -7.817 -1.605 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.222 -7.086 -4.907 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.675 -6.136 -4.581 1.00 0.00 H new ATOM 376 N GLN A 25 -1.364 -7.062 -3.283 1.00 0.00 N ATOM 377 CA GLN A 25 -0.546 -7.846 -4.249 1.00 0.00 C ATOM 378 C GLN A 25 0.394 -8.766 -3.472 1.00 0.00 C ATOM 379 O GLN A 25 0.634 -9.893 -3.854 1.00 0.00 O ATOM 380 CB GLN A 25 0.281 -6.895 -5.118 1.00 0.00 C ATOM 381 CG GLN A 25 0.983 -7.695 -6.218 1.00 0.00 C ATOM 382 CD GLN A 25 1.956 -6.788 -6.974 1.00 0.00 C ATOM 383 OE1 GLN A 25 2.792 -6.139 -6.374 1.00 0.00 O ATOM 384 NE2 GLN A 25 1.883 -6.716 -8.273 1.00 0.00 N ATOM 0 H GLN A 25 -1.228 -6.052 -3.319 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.203 -8.437 -4.888 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.363 -6.135 -5.560 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.017 -6.373 -4.507 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.520 -8.537 -5.782 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.246 -8.109 -6.907 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.182 -7.260 -8.775 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.527 -6.115 -8.787 1.00 0.00 H new ATOM 393 N TYR A 26 0.926 -8.289 -2.380 1.00 0.00 N ATOM 394 CA TYR A 26 1.853 -9.127 -1.571 1.00 0.00 C ATOM 395 C TYR A 26 1.165 -10.438 -1.198 1.00 0.00 C ATOM 396 O TYR A 26 1.690 -11.512 -1.412 1.00 0.00 O ATOM 397 CB TYR A 26 2.213 -8.377 -0.289 1.00 0.00 C ATOM 398 CG TYR A 26 3.076 -9.257 0.577 1.00 0.00 C ATOM 399 CD1 TYR A 26 2.481 -10.170 1.456 1.00 0.00 C ATOM 400 CD2 TYR A 26 4.467 -9.159 0.502 1.00 0.00 C ATOM 401 CE1 TYR A 26 3.284 -10.989 2.259 1.00 0.00 C ATOM 402 CE2 TYR A 26 5.270 -9.976 1.304 1.00 0.00 C ATOM 403 CZ TYR A 26 4.679 -10.892 2.184 1.00 0.00 C ATOM 404 OH TYR A 26 5.470 -11.698 2.975 1.00 0.00 O ATOM 0 H TYR A 26 0.757 -7.352 -2.013 1.00 0.00 H new ATOM 0 HA TYR A 26 2.752 -9.336 -2.150 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.741 -7.454 -0.530 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.307 -8.095 0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.405 -10.242 1.515 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.923 -8.452 -0.176 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.828 -11.696 2.936 1.00 0.00 H new ATOM 0 HE2 TYR A 26 6.346 -9.901 1.245 1.00 0.00 H new ATOM 0 HH TYR A 26 6.414 -11.504 2.798 1.00 0.00 H new ATOM 414 N LEU A 27 -0.012 -10.353 -0.653 1.00 0.00 N ATOM 415 CA LEU A 27 -0.752 -11.585 -0.275 1.00 0.00 C ATOM 416 C LEU A 27 -1.143 -12.350 -1.540 1.00 0.00 C ATOM 417 O LEU A 27 -1.152 -13.564 -1.570 1.00 0.00 O ATOM 418 CB LEU A 27 -2.007 -11.187 0.497 1.00 0.00 C ATOM 419 CG LEU A 27 -1.612 -10.678 1.884 1.00 0.00 C ATOM 420 CD1 LEU A 27 -2.830 -10.052 2.565 1.00 0.00 C ATOM 421 CD2 LEU A 27 -1.102 -11.849 2.731 1.00 0.00 C ATOM 0 H LEU A 27 -0.497 -9.478 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.125 -12.223 0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.550 -10.413 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.677 -12.042 0.589 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.826 -9.929 1.785 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.548 -9.689 3.553 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.195 -9.219 1.964 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.616 -10.800 2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.820 -11.487 3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.889 -12.597 2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.234 -12.297 2.247 1.00 0.00 H new ATOM 433 N ASN A 28 -1.476 -11.639 -2.584 1.00 0.00 N ATOM 434 CA ASN A 28 -1.880 -12.309 -3.853 1.00 0.00 C ATOM 435 C ASN A 28 -0.732 -13.170 -4.394 1.00 0.00 C ATOM 436 O ASN A 28 -0.937 -14.287 -4.827 1.00 0.00 O ATOM 437 CB ASN A 28 -2.244 -11.243 -4.888 1.00 0.00 C ATOM 438 CG ASN A 28 -2.865 -11.912 -6.114 1.00 0.00 C ATOM 439 OD1 ASN A 28 -2.249 -11.984 -7.159 1.00 0.00 O ATOM 440 ND2 ASN A 28 -4.066 -12.409 -6.029 1.00 0.00 N ATOM 0 H ASN A 28 -1.485 -10.619 -2.612 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.739 -12.951 -3.657 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.944 -10.527 -4.457 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.354 -10.684 -5.178 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.490 -12.859 -6.840 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.582 -12.348 -5.151 1.00 0.00 H new ATOM 447 N VAL A 29 0.472 -12.660 -4.385 1.00 0.00 N ATOM 448 CA VAL A 29 1.621 -13.449 -4.906 1.00 0.00 C ATOM 449 C VAL A 29 2.028 -14.511 -3.885 1.00 0.00 C ATOM 450 O VAL A 29 2.505 -15.573 -4.234 1.00 0.00 O ATOM 451 CB VAL A 29 2.796 -12.509 -5.183 1.00 0.00 C ATOM 452 CG1 VAL A 29 2.396 -11.506 -6.267 1.00 0.00 C ATOM 453 CG2 VAL A 29 3.172 -11.750 -3.906 1.00 0.00 C ATOM 0 H VAL A 29 0.707 -11.730 -4.038 1.00 0.00 H new ATOM 0 HA VAL A 29 1.331 -13.946 -5.832 1.00 0.00 H new ATOM 0 HB VAL A 29 3.652 -13.095 -5.517 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.231 -10.834 -6.467 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.134 -12.042 -7.180 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.537 -10.927 -5.928 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.009 -11.083 -4.112 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.318 -11.165 -3.565 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.457 -12.461 -3.131 1.00 0.00 H new ATOM 463 N VAL A 30 1.841 -14.238 -2.626 1.00 0.00 N ATOM 464 CA VAL A 30 2.214 -15.234 -1.587 1.00 0.00 C ATOM 465 C VAL A 30 3.691 -15.609 -1.742 1.00 0.00 C ATOM 466 O VAL A 30 4.270 -16.065 -0.771 1.00 0.00 O ATOM 467 CB VAL A 30 1.349 -16.482 -1.752 1.00 0.00 C ATOM 468 CG1 VAL A 30 1.923 -17.618 -0.904 1.00 0.00 C ATOM 469 CG2 VAL A 30 -0.078 -16.174 -1.294 1.00 0.00 C ATOM 470 OXT VAL A 30 4.216 -15.434 -2.829 1.00 0.00 O ATOM 0 H VAL A 30 1.446 -13.367 -2.271 1.00 0.00 H new ATOM 0 HA VAL A 30 2.054 -14.807 -0.597 1.00 0.00 H new ATOM 0 HB VAL A 30 1.339 -16.782 -2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.305 -18.508 -1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.940 -17.836 -1.229 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.933 -17.320 0.144 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.698 -17.063 -1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.067 -15.874 -0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.487 -15.365 -1.898 1.00 0.00 H new TER 480 VAL A 30