USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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: A 18 ASN : amide:sc= 0.296 K(o=1.6,f=-4.8!) USER MOD Set 1.2: A 21 TYR OH : rot 174:sc= 1.33 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.796 X(o=-0.8,f=-0.68) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.306 X(o=-0.31,f=-0.01) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 4.682 8.690 6.162 1.00 1.00 N ATOM 25 CA ASP A 3 3.555 7.839 6.506 1.00 1.00 C ATOM 26 C ASP A 3 3.417 6.735 5.456 1.00 1.00 C ATOM 27 O ASP A 3 3.840 6.904 4.313 1.00 1.00 O ATOM 28 CB ASP A 3 2.249 8.636 6.528 1.00 1.00 C ATOM 29 CG ASP A 3 2.042 9.502 7.772 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.751 8.910 8.834 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.178 10.737 7.633 1.00 1.00 O ATOM 0 HA ASP A 3 3.738 7.420 7.495 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.217 9.278 5.647 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.414 7.940 6.445 1.00 1.00 H new ATOM 36 N TYR A 4 2.824 5.629 5.881 1.00 1.00 N ATOM 37 CA TYR A 4 2.625 4.497 4.991 1.00 1.00 C ATOM 38 C TYR A 4 1.710 3.451 5.631 1.00 1.00 C ATOM 39 O TYR A 4 0.993 3.749 6.584 1.00 1.00 O ATOM 40 CB TYR A 4 4.010 3.882 4.775 1.00 1.00 C ATOM 41 CG TYR A 4 4.877 3.843 6.035 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.713 2.826 6.954 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.823 4.824 6.252 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.529 2.790 8.140 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.639 4.787 7.438 1.00 1.00 C ATOM 46 CZ TYR A 4 6.452 3.772 8.323 1.00 1.00 C ATOM 47 OH TYR A 4 7.223 3.737 9.443 1.00 1.00 O ATOM 0 H TYR A 4 2.475 5.492 6.830 1.00 1.00 H new ATOM 0 HA TYR A 4 2.160 4.818 4.059 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.890 2.867 4.397 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.532 4.449 4.005 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.973 2.058 6.784 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.951 5.619 5.533 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.411 2.001 8.868 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.383 5.548 7.620 1.00 1.00 H new ATOM 0 HH TYR A 4 7.838 4.500 9.441 1.00 1.00 H new ATOM 57 N GLU A 5 1.766 2.247 5.081 1.00 1.00 N ATOM 58 CA GLU A 5 0.951 1.155 5.586 1.00 1.00 C ATOM 59 C GLU A 5 1.359 -0.162 4.924 1.00 1.00 C ATOM 60 O GLU A 5 0.673 -0.650 4.028 1.00 1.00 O ATOM 61 CB GLU A 5 -0.538 1.438 5.372 1.00 1.00 C ATOM 62 CG GLU A 5 -1.213 1.841 6.684 1.00 1.00 C ATOM 63 CD GLU A 5 -1.762 0.615 7.417 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.926 -0.181 7.897 1.00 1.00 O ATOM 65 OE2 GLU A 5 -3.005 0.501 7.482 1.00 1.00 O ATOM 0 H GLU A 5 2.363 2.004 4.291 1.00 1.00 H new ATOM 0 HA GLU A 5 1.120 1.067 6.659 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.659 2.234 4.637 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.025 0.552 4.965 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.497 2.360 7.321 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.024 2.541 6.480 1.00 1.00 H new ATOM 72 N ASP A 6 2.476 -0.701 5.391 1.00 1.00 N ATOM 73 CA ASP A 6 2.984 -1.953 4.856 1.00 1.00 C ATOM 74 C ASP A 6 2.231 -3.120 5.497 1.00 1.00 C ATOM 75 O ASP A 6 2.349 -3.355 6.698 1.00 1.00 O ATOM 76 CB ASP A 6 4.472 -2.122 5.169 1.00 1.00 C ATOM 77 CG ASP A 6 5.392 -1.088 4.516 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.341 -0.989 3.271 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.126 -0.420 5.277 1.00 1.00 O ATOM 0 H ASP A 6 3.043 -0.293 6.134 1.00 1.00 H new ATOM 0 HA ASP A 6 2.842 -1.940 3.775 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.608 -2.076 6.250 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.784 -3.117 4.850 1.00 1.00 H new ATOM 84 N ARG A 7 1.472 -3.820 4.666 1.00 1.00 N ATOM 85 CA ARG A 7 0.699 -4.957 5.136 1.00 1.00 C ATOM 86 C ARG A 7 0.096 -5.715 3.952 1.00 1.00 C ATOM 87 O ARG A 7 0.476 -6.853 3.680 1.00 1.00 O ATOM 88 CB ARG A 7 -0.425 -4.509 6.073 1.00 1.00 C ATOM 89 CG ARG A 7 -0.184 -5.010 7.498 1.00 1.00 C ATOM 90 CD ARG A 7 -1.034 -4.232 8.504 1.00 1.00 C ATOM 91 NE ARG A 7 -0.456 -2.887 8.722 1.00 1.00 N ATOM 92 CZ ARG A 7 0.286 -2.552 9.786 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.644 -3.488 10.675 1.00 1.00 N ATOM 94 NH2 ARG A 7 0.670 -1.280 9.961 1.00 1.00 N ATOM 0 H ARG A 7 1.376 -3.621 3.670 1.00 1.00 H new ATOM 0 HA ARG A 7 1.374 -5.613 5.685 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.491 -3.421 6.073 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.380 -4.887 5.708 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.423 -6.072 7.559 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.871 -4.905 7.750 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.056 -4.142 8.136 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.081 -4.774 9.449 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.634 -2.170 8.018 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.352 -4.456 10.542 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.209 -3.233 11.485 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.397 -0.567 9.284 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.235 -1.025 10.771 1.00 1.00 H new ATOM 108 N TYR A 8 -0.835 -5.054 3.280 1.00 1.00 N ATOM 109 CA TYR A 8 -1.494 -5.651 2.131 1.00 1.00 C ATOM 110 C TYR A 8 -0.572 -6.648 1.426 1.00 1.00 C ATOM 111 O TYR A 8 0.386 -6.251 0.764 1.00 1.00 O ATOM 112 CB TYR A 8 -1.805 -4.497 1.175 1.00 1.00 C ATOM 113 CG TYR A 8 -3.281 -4.389 0.789 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.875 -5.390 0.047 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.019 -3.292 1.183 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.265 -5.288 -0.317 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.409 -3.190 0.819 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.963 -4.193 0.087 1.00 1.00 C ATOM 119 OH TYR A 8 -7.275 -4.097 -0.256 1.00 1.00 O ATOM 0 H TYR A 8 -1.149 -4.111 3.509 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.390 -6.190 2.440 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.492 -3.561 1.638 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.211 -4.619 0.269 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.298 -6.249 -0.261 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.554 -2.509 1.765 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.742 -6.064 -0.898 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -5.998 -2.336 1.121 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.646 -3.263 0.101 1.00 1.00 H new ATOM 129 N TYR A 9 -0.893 -7.922 1.591 1.00 1.00 N ATOM 130 CA TYR A 9 -0.105 -8.978 0.979 1.00 1.00 C ATOM 131 C TYR A 9 0.184 -8.665 -0.490 1.00 1.00 C ATOM 132 O TYR A 9 -0.713 -8.726 -1.330 1.00 1.00 O ATOM 133 CB TYR A 9 -0.961 -10.244 1.059 1.00 1.00 C ATOM 134 CG TYR A 9 -2.460 -9.973 1.202 1.00 1.00 C ATOM 135 CD1 TYR A 9 -2.997 -9.704 2.444 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.275 -9.999 0.089 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.408 -9.449 2.579 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.686 -9.744 0.223 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.183 -9.482 1.462 1.00 1.00 C ATOM 140 OH TYR A 9 -6.516 -9.241 1.589 1.00 1.00 O ATOM 0 H TYR A 9 -1.689 -8.247 2.140 1.00 1.00 H new ATOM 0 HA TYR A 9 0.852 -9.087 1.489 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.794 -10.841 0.162 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.628 -10.843 1.907 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.359 -9.685 3.315 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.855 -10.211 -0.883 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.841 -9.236 3.545 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.335 -9.760 -0.640 1.00 1.00 H new ATOM 0 HH TYR A 9 -6.944 -9.296 0.709 1.00 1.00 H new ATOM 150 N ARG A 10 1.440 -8.336 -0.756 1.00 1.00 N ATOM 151 CA ARG A 10 1.858 -8.013 -2.110 1.00 1.00 C ATOM 152 C ARG A 10 2.122 -9.294 -2.904 1.00 1.00 C ATOM 153 O ARG A 10 3.166 -9.924 -2.744 1.00 1.00 O ATOM 154 CB ARG A 10 3.125 -7.155 -2.104 1.00 1.00 C ATOM 155 CG ARG A 10 2.863 -5.796 -1.450 1.00 1.00 C ATOM 156 CD ARG A 10 3.276 -5.809 0.023 1.00 1.00 C ATOM 157 NE ARG A 10 3.675 -4.449 0.449 1.00 1.00 N ATOM 158 CZ ARG A 10 2.811 -3.456 0.697 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.494 -3.668 0.576 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.265 -2.250 1.067 1.00 1.00 N ATOM 0 H ARG A 10 2.181 -8.286 -0.057 1.00 1.00 H new ATOM 0 HA ARG A 10 1.052 -7.449 -2.581 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.918 -7.675 -1.566 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.475 -7.010 -3.126 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.416 -5.021 -1.980 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.805 -5.546 -1.533 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.449 -6.164 0.638 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.104 -6.503 0.171 1.00 1.00 H new ATOM 0 HE ARG A 10 4.670 -4.256 0.561 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.149 -4.586 0.295 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.836 -2.912 0.765 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.268 -2.089 1.160 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.607 -1.493 1.256 1.00 1.00 H new ATOM 174 N GLU A 11 1.157 -9.642 -3.743 1.00 1.00 N ATOM 175 CA GLU A 11 1.272 -10.836 -4.562 1.00 1.00 C ATOM 176 C GLU A 11 1.468 -10.455 -6.031 1.00 1.00 C ATOM 177 O GLU A 11 2.489 -10.788 -6.631 1.00 1.00 O ATOM 178 CB GLU A 11 0.050 -11.740 -4.388 1.00 1.00 C ATOM 179 CG GLU A 11 -0.868 -11.214 -3.283 1.00 1.00 C ATOM 180 CD GLU A 11 -0.380 -11.663 -1.905 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.703 -11.185 -1.503 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.100 -12.474 -1.283 1.00 1.00 O ATOM 0 H GLU A 11 0.292 -9.117 -3.873 1.00 1.00 H new ATOM 0 HA GLU A 11 2.147 -11.396 -4.232 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.501 -11.797 -5.327 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.374 -12.752 -4.146 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.904 -10.125 -3.323 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.884 -11.573 -3.448 1.00 1.00 H new ATOM 189 N ASN A 12 0.474 -9.763 -6.568 1.00 1.00 N ATOM 190 CA ASN A 12 0.524 -9.334 -7.955 1.00 1.00 C ATOM 191 C ASN A 12 -0.872 -8.891 -8.398 1.00 1.00 C ATOM 192 O ASN A 12 -1.131 -7.698 -8.545 1.00 1.00 O ATOM 193 CB ASN A 12 0.970 -10.476 -8.869 1.00 1.00 C ATOM 194 CG ASN A 12 0.549 -10.216 -10.317 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.735 -9.140 -10.861 1.00 1.00 O ATOM 196 ND2 ASN A 12 -0.027 -11.259 -10.908 1.00 1.00 N ATOM 0 H ASN A 12 -0.371 -9.489 -6.067 1.00 1.00 H new ATOM 0 HA ASN A 12 1.238 -8.514 -8.029 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.053 -10.587 -8.816 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.536 -11.414 -8.523 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.344 -11.187 -11.875 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -0.152 -12.131 -10.394 1.00 1.00 H new ATOM 203 N MET A 13 -1.735 -9.877 -8.598 1.00 1.00 N ATOM 204 CA MET A 13 -3.098 -9.604 -9.022 1.00 1.00 C ATOM 205 C MET A 13 -3.841 -8.771 -7.975 1.00 1.00 C ATOM 206 O MET A 13 -3.228 -8.238 -7.052 1.00 1.00 O ATOM 207 CB MET A 13 -3.838 -10.925 -9.243 1.00 1.00 C ATOM 208 CG MET A 13 -2.944 -11.942 -9.955 1.00 1.00 C ATOM 209 SD MET A 13 -3.873 -13.421 -10.322 1.00 1.00 S ATOM 210 CE MET A 13 -2.602 -14.401 -11.102 1.00 1.00 C ATOM 0 H MET A 13 -1.517 -10.866 -8.474 1.00 1.00 H new ATOM 0 HA MET A 13 -3.063 -9.037 -9.952 1.00 1.00 H new ATOM 0 HB2 MET A 13 -4.162 -11.329 -8.284 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.736 -10.748 -9.835 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.552 -11.511 -10.876 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.087 -12.187 -9.328 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.015 -15.366 -11.396 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.232 -13.880 -11.985 1.00 1.00 H new ATOM 0 HE3 MET A 13 -1.781 -14.556 -10.402 1.00 1.00 H new ATOM 220 N TYR A 14 -5.151 -8.686 -8.154 1.00 1.00 N ATOM 221 CA TYR A 14 -5.984 -7.928 -7.237 1.00 1.00 C ATOM 222 C TYR A 14 -5.905 -8.503 -5.821 1.00 1.00 C ATOM 223 O TYR A 14 -6.807 -9.218 -5.387 1.00 1.00 O ATOM 224 CB TYR A 14 -7.417 -8.069 -7.753 1.00 1.00 C ATOM 225 CG TYR A 14 -8.455 -7.309 -6.924 1.00 1.00 C ATOM 226 CD1 TYR A 14 -8.057 -6.571 -5.829 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.789 -7.362 -7.273 1.00 1.00 C ATOM 228 CE1 TYR A 14 -9.034 -5.856 -5.049 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.766 -6.647 -6.493 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.340 -5.929 -5.419 1.00 1.00 C ATOM 231 OH TYR A 14 -11.262 -5.254 -4.683 1.00 1.00 O ATOM 0 H TYR A 14 -5.656 -9.130 -8.921 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.657 -6.889 -7.191 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.458 -7.713 -8.782 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.684 -9.126 -7.770 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -7.013 -6.529 -5.556 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -10.100 -7.940 -8.131 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.736 -5.275 -4.189 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.813 -6.680 -6.755 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.153 -5.396 -5.065 1.00 1.00 H new ATOM 241 N ARG A 15 -4.818 -8.169 -5.140 1.00 1.00 N ATOM 242 CA ARG A 15 -4.610 -8.644 -3.783 1.00 1.00 C ATOM 243 C ARG A 15 -4.137 -7.498 -2.887 1.00 1.00 C ATOM 244 O ARG A 15 -4.002 -7.667 -1.676 1.00 1.00 O ATOM 245 CB ARG A 15 -3.577 -9.771 -3.746 1.00 1.00 C ATOM 246 CG ARG A 15 -4.236 -11.128 -4.003 1.00 1.00 C ATOM 247 CD ARG A 15 -4.510 -11.862 -2.689 1.00 1.00 C ATOM 248 NE ARG A 15 -5.120 -13.182 -2.965 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.743 -14.323 -2.371 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.639 -14.350 -1.612 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.470 -15.437 -2.537 1.00 1.00 N ATOM 0 H ARG A 15 -4.072 -7.575 -5.503 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.562 -9.028 -3.416 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.808 -9.589 -4.496 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.080 -9.782 -2.776 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.170 -10.986 -4.546 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.589 -11.736 -4.636 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.581 -11.990 -2.134 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.176 -11.268 -2.063 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.874 -13.226 -3.650 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -3.086 -13.502 -1.486 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.352 -15.218 -1.160 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.310 -15.416 -3.115 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.183 -16.305 -2.085 1.00 1.00 H new ATOM 265 N TYR A 16 -3.897 -6.357 -3.516 1.00 1.00 N ATOM 266 CA TYR A 16 -3.441 -5.183 -2.791 1.00 1.00 C ATOM 267 C TYR A 16 -3.281 -3.986 -3.730 1.00 1.00 C ATOM 268 O TYR A 16 -2.942 -4.152 -4.901 1.00 1.00 O ATOM 269 CB TYR A 16 -2.073 -5.550 -2.213 1.00 1.00 C ATOM 270 CG TYR A 16 -0.892 -5.085 -3.068 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.572 -5.760 -4.228 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.146 -3.991 -2.678 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.540 -5.322 -5.032 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.965 -3.553 -3.482 1.00 1.00 C ATOM 275 CZ TYR A 16 1.254 -4.241 -4.619 1.00 1.00 C ATOM 276 OH TYR A 16 2.303 -3.828 -5.379 1.00 1.00 O ATOM 0 H TYR A 16 -4.010 -6.220 -4.520 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.160 -4.905 -2.020 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.982 -5.115 -1.218 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.019 -6.632 -2.094 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.155 -6.616 -4.533 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.396 -3.463 -1.769 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.801 -5.841 -5.943 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.556 -2.698 -3.189 1.00 1.00 H new ATOM 0 HH TYR A 16 2.720 -3.045 -4.963 1.00 1.00 H new ATOM 286 N PRO A 17 -3.538 -2.775 -3.167 1.00 1.00 N ATOM 287 CA PRO A 17 -3.426 -1.551 -3.942 1.00 1.00 C ATOM 288 C PRO A 17 -1.960 -1.175 -4.163 1.00 1.00 C ATOM 289 O PRO A 17 -1.393 -1.465 -5.216 1.00 1.00 O ATOM 290 CB PRO A 17 -4.193 -0.509 -3.143 1.00 1.00 C ATOM 291 CG PRO A 17 -4.309 -1.066 -1.734 1.00 1.00 C ATOM 292 CD PRO A 17 -3.942 -2.541 -1.784 1.00 1.00 C ATOM 0 HA PRO A 17 -3.840 -1.648 -4.946 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.669 0.447 -3.143 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.178 -0.332 -3.575 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.645 -0.530 -1.056 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.323 -0.938 -1.355 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.133 -2.772 -1.091 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.788 -3.169 -1.507 1.00 1.00 H new ATOM 300 N ASN A 18 -1.387 -0.534 -3.154 1.00 1.00 N ATOM 301 CA ASN A 18 0.002 -0.115 -3.226 1.00 1.00 C ATOM 302 C ASN A 18 0.467 0.334 -1.839 1.00 1.00 C ATOM 303 O ASN A 18 1.220 -0.375 -1.174 1.00 1.00 O ATOM 304 CB ASN A 18 0.173 1.063 -4.187 1.00 1.00 C ATOM 305 CG ASN A 18 -1.184 1.641 -4.593 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.890 2.248 -3.805 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.508 1.419 -5.864 1.00 1.00 N ATOM 0 H ASN A 18 -1.860 -0.295 -2.282 1.00 1.00 H new ATOM 0 HA ASN A 18 0.591 -0.960 -3.583 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.776 1.838 -3.714 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.714 0.737 -5.075 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.394 1.765 -6.232 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.870 0.903 -6.470 1.00 1.00 H new ATOM 314 N GLN A 19 -0.002 1.508 -1.445 1.00 1.00 N ATOM 315 CA GLN A 19 0.356 2.060 -0.149 1.00 1.00 C ATOM 316 C GLN A 19 1.873 2.228 -0.044 1.00 1.00 C ATOM 317 O GLN A 19 2.488 1.759 0.912 1.00 1.00 O ATOM 318 CB GLN A 19 -0.179 1.186 0.986 1.00 1.00 C ATOM 319 CG GLN A 19 -1.558 0.620 0.640 1.00 1.00 C ATOM 320 CD GLN A 19 -2.390 0.393 1.904 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.466 0.942 2.076 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.835 -0.444 2.775 1.00 1.00 N ATOM 0 H GLN A 19 -0.627 2.093 -2.000 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.106 3.043 -0.055 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.516 0.368 1.178 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.242 1.773 1.902 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.081 1.307 -0.025 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.444 -0.321 0.101 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.931 -0.869 2.569 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.313 -0.661 3.650 1.00 1.00 H new ATOM 331 N VAL A 20 2.433 2.897 -1.042 1.00 1.00 N ATOM 332 CA VAL A 20 3.866 3.132 -1.074 1.00 1.00 C ATOM 333 C VAL A 20 4.145 4.466 -1.770 1.00 1.00 C ATOM 334 O VAL A 20 4.597 4.490 -2.914 1.00 1.00 O ATOM 335 CB VAL A 20 4.575 1.951 -1.739 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.537 0.712 -0.842 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.971 1.652 -3.112 1.00 1.00 C ATOM 0 H VAL A 20 1.920 3.283 -1.834 1.00 1.00 H new ATOM 0 HA VAL A 20 4.264 3.205 -0.062 1.00 1.00 H new ATOM 0 HB VAL A 20 5.619 2.227 -1.885 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.048 -0.113 -1.339 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.035 0.931 0.102 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.501 0.434 -0.650 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.493 0.808 -3.563 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.915 1.407 -2.999 1.00 1.00 H new ATOM 0 HG23 VAL A 20 4.074 2.527 -3.753 1.00 1.00 H new ATOM 347 N TYR A 21 3.863 5.542 -1.051 1.00 1.00 N ATOM 348 CA TYR A 21 4.078 6.876 -1.586 1.00 1.00 C ATOM 349 C TYR A 21 3.773 7.944 -0.533 1.00 1.00 C ATOM 350 O TYR A 21 3.440 7.621 0.606 1.00 1.00 O ATOM 351 CB TYR A 21 3.095 7.028 -2.748 1.00 1.00 C ATOM 352 CG TYR A 21 1.789 6.253 -2.564 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.099 6.336 -1.371 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.300 5.470 -3.590 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.130 5.607 -1.198 1.00 1.00 C ATOM 356 CE2 TYR A 21 0.071 4.741 -3.417 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.584 4.845 -2.229 1.00 1.00 C ATOM 358 OH TYR A 21 -1.745 4.156 -2.066 1.00 1.00 O ATOM 0 H TYR A 21 3.488 5.518 -0.103 1.00 1.00 H new ATOM 0 HA TYR A 21 5.115 7.003 -1.897 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.863 8.085 -2.878 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.578 6.692 -3.666 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.481 6.948 -0.568 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.840 5.404 -4.523 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.679 5.664 -0.270 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.322 4.125 -4.212 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.997 3.734 -2.914 1.00 1.00 H new ATOM 368 N TYR A 22 3.897 9.195 -0.952 1.00 1.00 N ATOM 369 CA TYR A 22 3.639 10.312 -0.060 1.00 1.00 C ATOM 370 C TYR A 22 2.203 10.819 -0.216 1.00 1.00 C ATOM 371 O TYR A 22 1.983 12.001 -0.472 1.00 1.00 O ATOM 372 CB TYR A 22 4.606 11.420 -0.481 1.00 1.00 C ATOM 373 CG TYR A 22 4.910 11.445 -1.980 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.917 11.776 -2.880 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.176 11.136 -2.433 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.203 11.799 -4.291 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.462 11.160 -3.844 1.00 1.00 C ATOM 378 CZ TYR A 22 5.461 11.490 -4.704 1.00 1.00 C ATOM 379 OH TYR A 22 5.731 11.512 -6.036 1.00 1.00 O ATOM 0 H TYR A 22 4.173 9.459 -1.898 1.00 1.00 H new ATOM 0 HA TYR A 22 3.773 10.012 0.979 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.187 12.383 -0.190 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.541 11.300 0.067 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.926 12.018 -2.526 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.953 10.876 -1.729 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.435 12.056 -5.006 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.449 10.921 -4.211 1.00 1.00 H new ATOM 0 HH TYR A 22 6.669 11.271 -6.184 1.00 1.00 H new ATOM 389 N ARG A 23 1.264 9.898 -0.057 1.00 1.00 N ATOM 390 CA ARG A 23 -0.144 10.236 -0.177 1.00 1.00 C ATOM 391 C ARG A 23 -0.833 10.129 1.185 1.00 1.00 C ATOM 392 O ARG A 23 -1.696 10.942 1.513 1.00 1.00 O ATOM 393 CB ARG A 23 -0.849 9.312 -1.172 1.00 1.00 C ATOM 394 CG ARG A 23 -1.043 10.005 -2.522 1.00 1.00 C ATOM 395 CD ARG A 23 0.089 9.651 -3.488 1.00 1.00 C ATOM 396 NE ARG A 23 -0.164 8.328 -4.101 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.021 8.119 -5.109 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.548 9.160 -5.767 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.350 6.868 -5.460 1.00 1.00 N ATOM 0 H ARG A 23 1.451 8.918 0.154 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.210 11.261 -0.542 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.263 8.403 -1.307 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.817 9.011 -0.771 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.999 9.709 -2.953 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.079 11.085 -2.379 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.167 10.412 -4.265 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.041 9.639 -2.957 1.00 1.00 H new ATOM 0 HE ARG A 23 0.346 7.525 -3.733 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.297 10.112 -5.500 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.201 9.001 -6.535 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.948 6.075 -4.960 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -2.003 6.709 -6.228 1.00 1.00 H new ATOM 413 N PRO A 24 -0.416 9.093 1.961 1.00 1.00 N ATOM 414 CA PRO A 24 -0.984 8.870 3.280 1.00 1.00 C ATOM 415 C PRO A 24 -0.446 9.888 4.288 1.00 1.00 C ATOM 416 O PRO A 24 -0.521 9.669 5.496 1.00 1.00 O ATOM 417 CB PRO A 24 -0.617 7.437 3.629 1.00 1.00 C ATOM 418 CG PRO A 24 0.531 7.064 2.705 1.00 1.00 C ATOM 419 CD PRO A 24 0.603 8.111 1.605 1.00 1.00 C ATOM 0 HA PRO A 24 -2.065 9.006 3.301 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.320 7.353 4.674 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.467 6.770 3.485 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.469 7.026 3.258 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.372 6.073 2.279 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.592 8.567 1.556 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.405 7.672 0.627 1.00 1.00 H new ATOM 427 N VAL A 25 0.084 10.978 3.754 1.00 1.00 N ATOM 428 CA VAL A 25 0.635 12.030 4.592 1.00 1.00 C ATOM 429 C VAL A 25 -0.426 13.111 4.808 1.00 1.00 C ATOM 430 O VAL A 25 -0.332 13.898 5.749 1.00 1.00 O ATOM 431 CB VAL A 25 1.924 12.572 3.971 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.040 11.527 4.023 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.684 13.048 2.537 1.00 1.00 C ATOM 0 H VAL A 25 0.144 11.156 2.751 1.00 1.00 H new ATOM 0 HA VAL A 25 0.903 11.637 5.573 1.00 1.00 H new ATOM 0 HB VAL A 25 2.243 13.432 4.560 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.945 11.938 3.575 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.239 11.258 5.060 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.733 10.639 3.470 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.616 13.428 2.119 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.328 12.214 1.932 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.936 13.841 2.537 1.00 1.00 H new