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= -0.273 K(o=1.1,f=-5.9!) USER MOD Set 1.2: A 21 TYR OH : rot -174:sc= 1.36 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= -1.92! C(o=-1.9!,f=-2.9!) 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= -0.542 X(o=-0.54,f=-0.17) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 4.651 8.482 5.798 1.00 1.00 N ATOM 25 CA ASP A 3 3.441 7.765 6.162 1.00 1.00 C ATOM 26 C ASP A 3 3.180 6.661 5.135 1.00 1.00 C ATOM 27 O ASP A 3 3.430 6.843 3.945 1.00 1.00 O ATOM 28 CB ASP A 3 2.229 8.699 6.169 1.00 1.00 C ATOM 29 CG ASP A 3 1.728 9.096 7.559 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.064 8.244 8.188 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.020 10.243 7.961 1.00 1.00 O ATOM 0 HA ASP A 3 3.582 7.349 7.160 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.484 9.605 5.619 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.414 8.217 5.629 1.00 1.00 H new ATOM 36 N TYR A 4 2.681 5.539 5.634 1.00 1.00 N ATOM 37 CA TYR A 4 2.384 4.405 4.775 1.00 1.00 C ATOM 38 C TYR A 4 1.642 3.313 5.547 1.00 1.00 C ATOM 39 O TYR A 4 1.026 3.584 6.577 1.00 1.00 O ATOM 40 CB TYR A 4 3.737 3.859 4.315 1.00 1.00 C ATOM 41 CG TYR A 4 4.808 3.846 5.409 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.864 2.800 6.307 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.717 4.881 5.496 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.871 2.789 7.336 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.725 4.869 6.525 1.00 1.00 C ATOM 46 CZ TYR A 4 6.752 3.823 7.394 1.00 1.00 C ATOM 47 OH TYR A 4 7.703 3.812 8.366 1.00 1.00 O ATOM 0 H TYR A 4 2.475 5.391 6.622 1.00 1.00 H new ATOM 0 HA TYR A 4 1.751 4.710 3.941 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.600 2.844 3.943 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.094 4.460 3.478 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.153 1.990 6.238 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.673 5.700 4.793 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.925 1.977 8.046 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.443 5.672 6.605 1.00 1.00 H new ATOM 0 HH TYR A 4 8.263 4.612 8.285 1.00 1.00 H new ATOM 57 N GLU A 5 1.724 2.100 5.020 1.00 1.00 N ATOM 58 CA GLU A 5 1.068 0.965 5.647 1.00 1.00 C ATOM 59 C GLU A 5 1.506 -0.338 4.976 1.00 1.00 C ATOM 60 O GLU A 5 0.854 -0.812 4.047 1.00 1.00 O ATOM 61 CB GLU A 5 -0.453 1.119 5.603 1.00 1.00 C ATOM 62 CG GLU A 5 -1.004 1.512 6.976 1.00 1.00 C ATOM 63 CD GLU A 5 -1.393 0.273 7.786 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.461 -0.451 8.198 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.613 0.079 7.975 1.00 1.00 O ATOM 0 H GLU A 5 2.235 1.878 4.165 1.00 1.00 H new ATOM 0 HA GLU A 5 1.367 0.930 6.695 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.724 1.877 4.868 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.908 0.183 5.279 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.256 2.087 7.521 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -1.874 2.157 6.852 1.00 1.00 H new ATOM 72 N ASP A 6 2.608 -0.881 5.473 1.00 1.00 N ATOM 73 CA ASP A 6 3.141 -2.120 4.933 1.00 1.00 C ATOM 74 C ASP A 6 2.409 -3.304 5.568 1.00 1.00 C ATOM 75 O ASP A 6 2.710 -3.693 6.695 1.00 1.00 O ATOM 76 CB ASP A 6 4.632 -2.262 5.249 1.00 1.00 C ATOM 77 CG ASP A 6 5.551 -1.324 4.464 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.730 -0.180 4.935 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.054 -1.773 3.411 1.00 1.00 O ATOM 0 H ASP A 6 3.146 -0.485 6.244 1.00 1.00 H new ATOM 0 HA ASP A 6 3.001 -2.105 3.852 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.781 -2.085 6.314 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.934 -3.291 5.052 1.00 1.00 H new ATOM 84 N ARG A 7 1.461 -3.845 4.816 1.00 1.00 N ATOM 85 CA ARG A 7 0.684 -4.977 5.290 1.00 1.00 C ATOM 86 C ARG A 7 0.056 -5.722 4.111 1.00 1.00 C ATOM 87 O ARG A 7 0.461 -6.838 3.791 1.00 1.00 O ATOM 88 CB ARG A 7 -0.423 -4.523 6.245 1.00 1.00 C ATOM 89 CG ARG A 7 -0.172 -5.043 7.662 1.00 1.00 C ATOM 90 CD ARG A 7 -0.997 -4.261 8.686 1.00 1.00 C ATOM 91 NE ARG A 7 -0.529 -4.572 10.056 1.00 1.00 N ATOM 92 CZ ARG A 7 0.213 -3.743 10.803 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.681 -2.604 10.275 1.00 1.00 N ATOM 94 NH2 ARG A 7 0.487 -4.054 12.077 1.00 1.00 N ATOM 0 H ARG A 7 1.214 -3.520 3.881 1.00 1.00 H new ATOM 0 HA ARG A 7 1.361 -5.643 5.825 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.474 -3.434 6.257 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.387 -4.883 5.887 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.427 -6.101 7.716 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.888 -4.958 7.902 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.908 -3.191 8.496 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -2.052 -4.516 8.586 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.788 -5.474 10.456 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.472 -2.368 9.305 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.246 -1.973 10.843 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.131 -4.922 12.478 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.052 -3.423 12.646 1.00 1.00 H new ATOM 108 N TYR A 8 -0.922 -5.074 3.496 1.00 1.00 N ATOM 109 CA TYR A 8 -1.610 -5.661 2.358 1.00 1.00 C ATOM 110 C TYR A 8 -0.715 -6.675 1.641 1.00 1.00 C ATOM 111 O TYR A 8 0.266 -6.299 1.001 1.00 1.00 O ATOM 112 CB TYR A 8 -1.914 -4.504 1.405 1.00 1.00 C ATOM 113 CG TYR A 8 -3.378 -4.427 0.967 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.906 -5.405 0.150 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.171 -3.379 1.390 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.284 -5.332 -0.262 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.548 -3.306 0.978 1.00 1.00 C ATOM 118 CZ TYR A 8 -6.037 -4.287 0.172 1.00 1.00 C ATOM 119 OH TYR A 8 -7.338 -4.218 -0.218 1.00 1.00 O ATOM 0 H TYR A 8 -1.255 -4.148 3.764 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.511 -6.183 2.681 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.640 -3.567 1.889 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.285 -4.601 0.520 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.286 -6.225 -0.181 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.758 -2.614 2.030 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.710 -6.091 -0.902 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.179 -2.491 1.301 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.754 -3.419 0.169 1.00 1.00 H new ATOM 129 N TYR A 9 -1.086 -7.940 1.771 1.00 1.00 N ATOM 130 CA TYR A 9 -0.330 -9.010 1.144 1.00 1.00 C ATOM 131 C TYR A 9 0.019 -8.659 -0.304 1.00 1.00 C ATOM 132 O TYR A 9 -0.861 -8.593 -1.160 1.00 1.00 O ATOM 133 CB TYR A 9 -1.247 -10.235 1.151 1.00 1.00 C ATOM 134 CG TYR A 9 -2.733 -9.899 1.287 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.252 -9.549 2.518 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.556 -9.945 0.180 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.651 -9.233 2.646 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.955 -9.629 0.308 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.433 -9.289 1.535 1.00 1.00 C ATOM 140 OH TYR A 9 -6.755 -8.990 1.656 1.00 1.00 O ATOM 0 H TYR A 9 -1.901 -8.248 2.302 1.00 1.00 H new ATOM 0 HA TYR A 9 0.604 -9.183 1.678 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.095 -10.795 0.229 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.956 -10.889 1.973 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.609 -9.512 3.385 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.150 -10.218 -0.783 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.070 -8.958 3.603 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.610 -9.661 -0.550 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.190 -9.070 0.782 1.00 1.00 H new ATOM 150 N ARG A 10 1.306 -8.442 -0.532 1.00 1.00 N ATOM 151 CA ARG A 10 1.783 -8.098 -1.861 1.00 1.00 C ATOM 152 C ARG A 10 2.072 -9.367 -2.666 1.00 1.00 C ATOM 153 O ARG A 10 3.093 -10.020 -2.458 1.00 1.00 O ATOM 154 CB ARG A 10 3.054 -7.249 -1.788 1.00 1.00 C ATOM 155 CG ARG A 10 2.776 -5.903 -1.116 1.00 1.00 C ATOM 156 CD ARG A 10 3.204 -5.925 0.353 1.00 1.00 C ATOM 157 NE ARG A 10 3.694 -4.588 0.757 1.00 1.00 N ATOM 158 CZ ARG A 10 2.903 -3.521 0.936 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.575 -3.642 0.807 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.441 -2.333 1.243 1.00 1.00 N ATOM 0 H ARG A 10 2.033 -8.498 0.181 1.00 1.00 H new ATOM 0 HA ARG A 10 1.001 -7.520 -2.354 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.823 -7.785 -1.232 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.444 -7.084 -2.792 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.311 -5.112 -1.642 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.713 -5.670 -1.186 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.363 -6.218 0.981 1.00 1.00 H new ATOM 0 HD3 ARG A 10 3.987 -6.669 0.501 1.00 1.00 H new ATOM 0 HE ARG A 10 4.696 -4.471 0.909 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.166 -4.546 0.573 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.973 -2.830 0.943 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.452 -2.241 1.340 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.839 -1.521 1.379 1.00 1.00 H new ATOM 174 N GLU A 11 1.152 -9.679 -3.568 1.00 1.00 N ATOM 175 CA GLU A 11 1.295 -10.859 -4.405 1.00 1.00 C ATOM 176 C GLU A 11 1.542 -10.451 -5.859 1.00 1.00 C ATOM 177 O GLU A 11 2.568 -10.800 -6.439 1.00 1.00 O ATOM 178 CB GLU A 11 0.067 -11.764 -4.290 1.00 1.00 C ATOM 179 CG GLU A 11 -0.907 -11.235 -3.235 1.00 1.00 C ATOM 180 CD GLU A 11 -0.571 -11.791 -1.850 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.491 -11.396 -1.322 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.384 -12.599 -1.350 1.00 1.00 O ATOM 0 H GLU A 11 0.306 -9.136 -3.737 1.00 1.00 H new ATOM 0 HA GLU A 11 2.158 -11.427 -4.056 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.435 -11.826 -5.255 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.379 -12.775 -4.028 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.868 -10.146 -3.213 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.926 -11.512 -3.504 1.00 1.00 H new ATOM 189 N ASN A 12 0.583 -9.717 -6.405 1.00 1.00 N ATOM 190 CA ASN A 12 0.683 -9.259 -7.780 1.00 1.00 C ATOM 191 C ASN A 12 -0.689 -8.774 -8.252 1.00 1.00 C ATOM 192 O ASN A 12 -0.929 -7.572 -8.345 1.00 1.00 O ATOM 193 CB ASN A 12 1.130 -10.390 -8.707 1.00 1.00 C ATOM 194 CG ASN A 12 0.620 -10.166 -10.132 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.526 -9.051 -10.617 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.296 -11.285 -10.773 1.00 1.00 N ATOM 0 H ASN A 12 -0.267 -9.428 -5.920 1.00 1.00 H new ATOM 0 HA ASN A 12 1.417 -8.454 -7.815 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.218 -10.452 -8.712 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.758 -11.343 -8.330 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.055 -11.241 -11.730 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.399 -12.187 -10.308 1.00 1.00 H new ATOM 203 N MET A 13 -1.554 -9.736 -8.539 1.00 1.00 N ATOM 204 CA MET A 13 -2.896 -9.423 -9.000 1.00 1.00 C ATOM 205 C MET A 13 -3.657 -8.604 -7.956 1.00 1.00 C ATOM 206 O MET A 13 -3.066 -8.111 -6.997 1.00 1.00 O ATOM 207 CB MET A 13 -3.655 -10.721 -9.283 1.00 1.00 C ATOM 208 CG MET A 13 -2.881 -11.606 -10.263 1.00 1.00 C ATOM 209 SD MET A 13 -3.835 -13.063 -10.654 1.00 1.00 S ATOM 210 CE MET A 13 -2.926 -13.658 -12.070 1.00 1.00 C ATOM 0 H MET A 13 -1.351 -10.733 -8.461 1.00 1.00 H new ATOM 0 HA MET A 13 -2.818 -8.832 -9.912 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.819 -11.261 -8.351 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.638 -10.490 -9.694 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.662 -11.049 -11.174 1.00 1.00 H new ATOM 0 HG3 MET A 13 -1.924 -11.894 -9.828 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.391 -14.571 -12.443 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.935 -12.900 -12.853 1.00 1.00 H new ATOM 0 HE3 MET A 13 -1.897 -13.868 -11.780 1.00 1.00 H new ATOM 220 N TYR A 14 -4.958 -8.485 -8.177 1.00 1.00 N ATOM 221 CA TYR A 14 -5.806 -7.734 -7.268 1.00 1.00 C ATOM 222 C TYR A 14 -5.796 -8.355 -5.870 1.00 1.00 C ATOM 223 O TYR A 14 -6.712 -9.092 -5.507 1.00 1.00 O ATOM 224 CB TYR A 14 -7.222 -7.821 -7.841 1.00 1.00 C ATOM 225 CG TYR A 14 -8.263 -7.025 -7.053 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.900 -6.374 -5.892 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.567 -6.958 -7.503 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.880 -5.624 -5.150 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.547 -6.208 -6.761 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.155 -5.579 -5.621 1.00 1.00 C ATOM 231 OH TYR A 14 -11.081 -4.871 -4.920 1.00 1.00 O ATOM 0 H TYR A 14 -5.445 -8.896 -8.973 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.455 -6.706 -7.177 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.209 -7.463 -8.870 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.527 -8.867 -7.872 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.880 -6.427 -5.540 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.852 -7.468 -8.411 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.609 -5.109 -4.240 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.570 -6.146 -7.102 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.948 -4.926 -5.374 1.00 1.00 H new ATOM 241 N ARG A 15 -4.750 -8.036 -5.122 1.00 1.00 N ATOM 242 CA ARG A 15 -4.608 -8.554 -3.772 1.00 1.00 C ATOM 243 C ARG A 15 -4.162 -7.441 -2.821 1.00 1.00 C ATOM 244 O ARG A 15 -4.150 -7.628 -1.605 1.00 1.00 O ATOM 245 CB ARG A 15 -3.590 -9.695 -3.724 1.00 1.00 C ATOM 246 CG ARG A 15 -4.255 -11.036 -4.041 1.00 1.00 C ATOM 247 CD ARG A 15 -4.594 -11.797 -2.757 1.00 1.00 C ATOM 248 NE ARG A 15 -5.215 -13.099 -3.089 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.532 -14.244 -3.221 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.234 -14.293 -2.891 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.147 -15.341 -3.685 1.00 1.00 N ATOM 0 H ARG A 15 -3.992 -7.425 -5.426 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.580 -8.936 -3.459 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.790 -9.504 -4.439 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.131 -9.737 -2.736 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.164 -10.868 -4.619 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.590 -11.638 -4.660 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.690 -11.955 -2.169 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.274 -11.206 -2.143 1.00 1.00 H new ATOM 0 HE ARG A 15 -6.225 -13.126 -3.226 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.765 -13.458 -2.539 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -2.715 -15.165 -2.992 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.135 -15.304 -3.937 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.627 -16.213 -3.786 1.00 1.00 H new ATOM 265 N TYR A 16 -3.808 -6.309 -3.411 1.00 1.00 N ATOM 266 CA TYR A 16 -3.363 -5.167 -2.631 1.00 1.00 C ATOM 267 C TYR A 16 -3.190 -3.932 -3.517 1.00 1.00 C ATOM 268 O TYR A 16 -2.836 -4.049 -4.689 1.00 1.00 O ATOM 269 CB TYR A 16 -2.003 -5.557 -2.049 1.00 1.00 C ATOM 270 CG TYR A 16 -0.810 -5.058 -2.867 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.494 -5.663 -4.067 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.050 -4.002 -2.406 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.629 -5.194 -4.837 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.073 -3.533 -3.176 1.00 1.00 C ATOM 275 CZ TYR A 16 1.357 -4.152 -4.353 1.00 1.00 C ATOM 276 OH TYR A 16 2.417 -3.708 -5.081 1.00 1.00 O ATOM 0 H TYR A 16 -3.820 -6.158 -4.420 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.093 -4.922 -1.859 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.926 -5.162 -1.036 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.950 -6.643 -1.973 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.089 -6.488 -4.429 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.298 -3.528 -1.468 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.887 -5.659 -5.777 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.676 -2.708 -2.826 1.00 1.00 H new ATOM 0 HH TYR A 16 2.843 -2.959 -4.615 1.00 1.00 H new ATOM 286 N PRO A 17 -3.454 -2.745 -2.907 1.00 1.00 N ATOM 287 CA PRO A 17 -3.331 -1.490 -3.628 1.00 1.00 C ATOM 288 C PRO A 17 -1.862 -1.106 -3.815 1.00 1.00 C ATOM 289 O PRO A 17 -1.268 -1.396 -4.853 1.00 1.00 O ATOM 290 CB PRO A 17 -4.107 -0.481 -2.797 1.00 1.00 C ATOM 291 CG PRO A 17 -4.242 -1.097 -1.414 1.00 1.00 C ATOM 292 CD PRO A 17 -3.875 -2.568 -1.520 1.00 1.00 C ATOM 0 HA PRO A 17 -3.732 -1.546 -4.640 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.582 0.473 -2.750 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.086 -0.285 -3.235 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.587 -0.590 -0.705 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.261 -0.984 -1.044 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.075 -2.828 -0.827 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.725 -3.207 -1.279 1.00 1.00 H new ATOM 300 N ASN A 18 -1.318 -0.460 -2.794 1.00 1.00 N ATOM 301 CA ASN A 18 0.071 -0.034 -2.833 1.00 1.00 C ATOM 302 C ASN A 18 0.491 0.449 -1.443 1.00 1.00 C ATOM 303 O ASN A 18 1.211 -0.250 -0.731 1.00 1.00 O ATOM 304 CB ASN A 18 0.265 1.125 -3.814 1.00 1.00 C ATOM 305 CG ASN A 18 -1.083 1.684 -4.274 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.926 2.072 -3.483 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.238 1.704 -5.595 1.00 1.00 N ATOM 0 H ASN A 18 -1.814 -0.221 -1.935 1.00 1.00 H new ATOM 0 HA ASN A 18 0.675 -0.883 -3.153 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.847 1.915 -3.339 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.835 0.784 -4.678 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.103 2.060 -6.002 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.492 1.364 -6.201 1.00 1.00 H new ATOM 314 N GLN A 19 0.023 1.639 -1.098 1.00 1.00 N ATOM 315 CA GLN A 19 0.341 2.223 0.194 1.00 1.00 C ATOM 316 C GLN A 19 1.842 2.501 0.296 1.00 1.00 C ATOM 317 O GLN A 19 2.448 2.279 1.342 1.00 1.00 O ATOM 318 CB GLN A 19 -0.128 1.317 1.335 1.00 1.00 C ATOM 319 CG GLN A 19 -1.440 0.617 0.976 1.00 1.00 C ATOM 320 CD GLN A 19 -2.337 0.470 2.206 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.385 1.085 2.320 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.870 -0.378 3.118 1.00 1.00 N ATOM 0 H GLN A 19 -0.574 2.215 -1.691 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.191 3.170 0.284 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.638 0.572 1.551 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.263 1.908 2.241 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -1.962 1.187 0.207 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.229 -0.366 0.556 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.985 -0.860 2.960 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.397 -0.546 3.975 1.00 1.00 H new ATOM 331 N VAL A 20 2.398 2.984 -0.806 1.00 1.00 N ATOM 332 CA VAL A 20 3.816 3.295 -0.854 1.00 1.00 C ATOM 333 C VAL A 20 4.023 4.594 -1.635 1.00 1.00 C ATOM 334 O VAL A 20 4.356 4.564 -2.819 1.00 1.00 O ATOM 335 CB VAL A 20 4.591 2.114 -1.442 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.650 0.949 -0.451 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.986 1.670 -2.775 1.00 1.00 C ATOM 0 H VAL A 20 1.892 3.167 -1.672 1.00 1.00 H new ATOM 0 HA VAL A 20 4.206 3.455 0.151 1.00 1.00 H new ATOM 0 HB VAL A 20 5.612 2.445 -1.632 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.206 0.123 -0.894 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.148 1.273 0.463 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.638 0.620 -0.215 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.556 0.829 -3.171 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.950 1.366 -2.621 1.00 1.00 H new ATOM 0 HG23 VAL A 20 4.020 2.497 -3.484 1.00 1.00 H new ATOM 347 N TYR A 21 3.817 5.703 -0.942 1.00 1.00 N ATOM 348 CA TYR A 21 3.976 7.011 -1.556 1.00 1.00 C ATOM 349 C TYR A 21 3.664 8.127 -0.558 1.00 1.00 C ATOM 350 O TYR A 21 3.378 7.860 0.608 1.00 1.00 O ATOM 351 CB TYR A 21 2.961 7.066 -2.699 1.00 1.00 C ATOM 352 CG TYR A 21 1.688 6.259 -2.440 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.115 6.257 -1.184 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.111 5.532 -3.462 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.083 5.497 -0.941 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.088 4.773 -3.219 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.626 4.792 -1.970 1.00 1.00 C ATOM 358 OH TYR A 21 -1.758 4.075 -1.740 1.00 1.00 O ATOM 0 H TYR A 21 3.541 5.724 0.040 1.00 1.00 H new ATOM 0 HA TYR A 21 5.001 7.152 -1.900 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.689 8.106 -2.880 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.434 6.697 -3.609 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.566 6.826 -0.384 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.559 5.533 -4.445 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.541 5.487 0.037 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.550 4.202 -4.011 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.979 3.548 -2.536 1.00 1.00 H new ATOM 368 N TYR A 22 3.730 9.355 -1.052 1.00 1.00 N ATOM 369 CA TYR A 22 3.458 10.513 -0.218 1.00 1.00 C ATOM 370 C TYR A 22 2.017 10.993 -0.400 1.00 1.00 C ATOM 371 O TYR A 22 1.778 12.176 -0.639 1.00 1.00 O ATOM 372 CB TYR A 22 4.412 11.610 -0.695 1.00 1.00 C ATOM 373 CG TYR A 22 4.801 11.498 -2.170 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.852 11.700 -3.152 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.101 11.193 -2.520 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.219 11.595 -4.540 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.468 11.088 -3.909 1.00 1.00 C ATOM 378 CZ TYR A 22 5.508 11.294 -4.850 1.00 1.00 C ATOM 379 OH TYR A 22 5.854 11.194 -6.162 1.00 1.00 O ATOM 0 H TYR A 22 3.968 9.573 -2.020 1.00 1.00 H new ATOM 0 HA TYR A 22 3.596 10.268 0.835 1.00 1.00 H new ATOM 0 HB2 TYR A 22 3.947 12.581 -0.525 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.317 11.580 -0.088 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.834 11.937 -2.879 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.843 11.033 -1.752 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.486 11.752 -5.318 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.482 10.851 -4.196 1.00 1.00 H new ATOM 0 HH TYR A 22 6.807 10.975 -6.233 1.00 1.00 H new ATOM 389 N ARG A 23 1.093 10.051 -0.279 1.00 1.00 N ATOM 390 CA ARG A 23 -0.318 10.363 -0.427 1.00 1.00 C ATOM 391 C ARG A 23 -1.022 10.295 0.930 1.00 1.00 C ATOM 392 O ARG A 23 -1.875 11.128 1.233 1.00 1.00 O ATOM 393 CB ARG A 23 -0.998 9.393 -1.395 1.00 1.00 C ATOM 394 CG ARG A 23 -1.126 10.010 -2.789 1.00 1.00 C ATOM 395 CD ARG A 23 -0.042 9.476 -3.727 1.00 1.00 C ATOM 396 NE ARG A 23 -0.381 8.103 -4.162 1.00 1.00 N ATOM 397 CZ ARG A 23 -0.910 7.802 -5.356 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.191 8.778 -6.229 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.160 6.525 -5.675 1.00 1.00 N ATOM 0 H ARG A 23 1.294 9.071 -0.080 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.394 11.373 -0.829 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.423 8.469 -1.454 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.986 9.130 -1.018 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.110 9.786 -3.200 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.049 11.095 -2.719 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.053 10.128 -4.595 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.923 9.478 -3.220 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.201 7.338 -3.512 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.002 9.750 -5.985 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -1.594 8.549 -7.138 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.948 5.782 -5.009 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.563 6.296 -6.584 1.00 1.00 H new ATOM 413 N PRO A 24 -0.628 9.269 1.732 1.00 1.00 N ATOM 414 CA PRO A 24 -1.211 9.082 3.049 1.00 1.00 C ATOM 415 C PRO A 24 -0.667 10.112 4.041 1.00 1.00 C ATOM 416 O PRO A 24 -0.990 10.067 5.227 1.00 1.00 O ATOM 417 CB PRO A 24 -0.869 7.651 3.431 1.00 1.00 C ATOM 418 CG PRO A 24 0.282 7.242 2.526 1.00 1.00 C ATOM 419 CD PRO A 24 0.380 8.264 1.406 1.00 1.00 C ATOM 0 HA PRO A 24 -2.290 9.235 3.057 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.583 7.585 4.481 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.728 6.994 3.292 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.215 7.202 3.089 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.112 6.245 2.119 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.376 8.704 1.357 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.185 7.808 0.435 1.00 1.00 H new ATOM 427 N VAL A 25 0.149 11.015 3.519 1.00 1.00 N ATOM 428 CA VAL A 25 0.741 12.055 4.344 1.00 1.00 C ATOM 429 C VAL A 25 -0.317 13.113 4.662 1.00 1.00 C ATOM 430 O VAL A 25 -0.162 13.888 5.604 1.00 1.00 O ATOM 431 CB VAL A 25 1.976 12.634 3.650 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.077 11.580 3.521 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.613 13.218 2.284 1.00 1.00 C ATOM 0 H VAL A 25 0.415 11.049 2.535 1.00 1.00 H new ATOM 0 HA VAL A 25 1.082 11.641 5.293 1.00 1.00 H new ATOM 0 HB VAL A 25 2.360 13.445 4.270 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.943 12.017 3.024 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.365 11.231 4.513 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.709 10.739 2.934 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.508 13.623 1.812 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.193 12.435 1.653 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.879 14.013 2.412 1.00 1.00 H new