USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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 1 GLU N :NH3+ 144:sc= -1.4 (180deg=-0.266) USER MOD Set 1.2: A 5 GLN : amide:sc= -1.5 K(o=-2.9,f=-3.8!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0243 USER MOD Single : A 13 MET CE :methyl -116:sc= -0.304 (180deg=-0.334) USER MOD Single : A 14 SER OG : rot 21:sc= 0.504 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.385 -7.786 -7.154 1.00 0.00 N ATOM 2 CA GLU A 1 -11.858 -7.713 -6.971 1.00 0.00 C ATOM 3 C GLU A 1 -12.260 -8.129 -5.559 1.00 0.00 C ATOM 4 O GLU A 1 -13.286 -8.778 -5.360 1.00 0.00 O ATOM 5 CB GLU A 1 -12.523 -8.630 -7.999 1.00 0.00 C ATOM 6 CG GLU A 1 -12.028 -10.067 -7.944 1.00 0.00 C ATOM 7 CD GLU A 1 -13.152 -11.076 -8.082 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.057 -10.846 -8.911 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.125 -12.096 -7.362 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.171 -8.103 -8.121 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.969 -6.846 -6.997 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.983 -8.460 -6.472 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.185 -6.684 -7.116 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.601 -8.620 -7.839 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.345 -8.231 -8.998 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.301 -10.228 -8.740 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.509 -10.233 -7.000 1.00 0.00 H new ATOM 18 N THR A 2 -11.444 -7.749 -4.581 1.00 0.00 N ATOM 19 CA THR A 2 -11.713 -8.082 -3.187 1.00 0.00 C ATOM 20 C THR A 2 -11.100 -7.044 -2.252 1.00 0.00 C ATOM 21 O THR A 2 -10.638 -5.992 -2.693 1.00 0.00 O ATOM 22 CB THR A 2 -11.166 -9.472 -2.858 1.00 0.00 C ATOM 23 OG1 THR A 2 -11.508 -9.845 -1.535 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.662 -9.568 -2.988 1.00 0.00 C ATOM 0 H THR A 2 -10.591 -7.210 -4.728 1.00 0.00 H new ATOM 0 HA THR A 2 -12.793 -8.082 -3.041 1.00 0.00 H new ATOM 0 HB THR A 2 -11.621 -10.142 -3.587 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.151 -10.737 -1.344 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.339 -10.579 -2.741 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.370 -9.334 -4.012 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.192 -8.860 -2.305 1.00 0.00 H new ATOM 32 N ARG A 3 -11.099 -7.350 -0.958 1.00 0.00 N ATOM 33 CA ARG A 3 -10.542 -6.444 0.040 1.00 0.00 C ATOM 34 C ARG A 3 -9.030 -6.610 0.144 1.00 0.00 C ATOM 35 O ARG A 3 -8.308 -5.657 0.439 1.00 0.00 O ATOM 36 CB ARG A 3 -11.188 -6.693 1.405 1.00 0.00 C ATOM 37 CG ARG A 3 -12.696 -6.869 1.341 1.00 0.00 C ATOM 38 CD ARG A 3 -13.243 -7.461 2.630 1.00 0.00 C ATOM 39 NE ARG A 3 -13.815 -6.438 3.503 1.00 0.00 N ATOM 40 CZ ARG A 3 -14.316 -6.690 4.710 1.00 0.00 C ATOM 41 NH1 ARG A 3 -14.319 -7.928 5.191 1.00 0.00 N ATOM 42 NH2 ARG A 3 -14.817 -5.702 5.439 1.00 0.00 N ATOM 0 H ARG A 3 -11.477 -8.217 -0.577 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.757 -5.423 -0.275 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.745 -7.584 1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.956 -5.858 2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -13.168 -5.905 1.153 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.952 -7.518 0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -14.005 -8.203 2.393 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.444 -7.982 3.157 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.831 -5.475 3.168 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.936 -8.692 4.635 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.704 -8.115 6.117 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.818 -4.749 5.075 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.201 -5.895 6.364 1.00 0.00 H new ATOM 56 N GLU A 4 -8.556 -7.829 -0.099 1.00 0.00 N ATOM 57 CA GLU A 4 -7.129 -8.122 -0.033 1.00 0.00 C ATOM 58 C GLU A 4 -6.347 -7.258 -1.016 1.00 0.00 C ATOM 59 O GLU A 4 -5.191 -6.913 -0.773 1.00 0.00 O ATOM 60 CB GLU A 4 -6.878 -9.603 -0.325 1.00 0.00 C ATOM 61 CG GLU A 4 -5.748 -10.202 0.494 1.00 0.00 C ATOM 62 CD GLU A 4 -6.112 -10.370 1.955 1.00 0.00 C ATOM 63 OE1 GLU A 4 -6.991 -9.625 2.438 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.517 -11.246 2.619 1.00 0.00 O ATOM 0 H GLU A 4 -9.140 -8.629 -0.343 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.784 -7.893 0.975 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.793 -10.163 -0.131 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.650 -9.722 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.477 -11.172 0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.868 -9.564 0.414 1.00 0.00 H new ATOM 71 N GLN A 5 -6.985 -6.913 -2.130 1.00 0.00 N ATOM 72 CA GLN A 5 -6.350 -6.089 -3.152 1.00 0.00 C ATOM 73 C GLN A 5 -6.275 -4.632 -2.709 1.00 0.00 C ATOM 74 O GLN A 5 -5.342 -3.912 -3.066 1.00 0.00 O ATOM 75 CB GLN A 5 -7.116 -6.196 -4.472 1.00 0.00 C ATOM 76 CG GLN A 5 -7.474 -7.622 -4.854 1.00 0.00 C ATOM 77 CD GLN A 5 -7.528 -7.828 -6.355 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.393 -6.880 -7.129 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.725 -9.072 -6.776 1.00 0.00 N ATOM 0 H GLN A 5 -7.942 -7.192 -2.348 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.334 -6.456 -3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.031 -5.608 -4.400 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.515 -5.756 -5.268 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.741 -8.304 -4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.441 -7.878 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.832 -9.828 -6.100 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.769 -9.271 -7.775 1.00 0.00 H new ATOM 88 N ARG A 6 -7.264 -4.204 -1.931 1.00 0.00 N ATOM 89 CA ARG A 6 -7.308 -2.831 -1.439 1.00 0.00 C ATOM 90 C ARG A 6 -6.136 -2.551 -0.507 1.00 0.00 C ATOM 91 O ARG A 6 -5.491 -1.507 -0.599 1.00 0.00 O ATOM 92 CB ARG A 6 -8.628 -2.573 -0.711 1.00 0.00 C ATOM 93 CG ARG A 6 -9.125 -1.142 -0.840 1.00 0.00 C ATOM 94 CD ARG A 6 -8.588 -0.263 0.277 1.00 0.00 C ATOM 95 NE ARG A 6 -8.836 -0.841 1.596 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.007 -0.774 2.227 1.00 0.00 C ATOM 97 NH1 ARG A 6 -11.037 -0.153 1.665 1.00 0.00 N ATOM 98 NH2 ARG A 6 -10.148 -1.329 3.422 1.00 0.00 N ATOM 0 H ARG A 6 -8.044 -4.787 -1.628 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.235 -2.160 -2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.388 -3.249 -1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.503 -2.812 0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.819 -0.735 -1.804 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.215 -1.131 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.516 -0.118 0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.053 0.721 0.219 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.067 -1.324 2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.934 0.276 0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.931 -0.105 2.153 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.360 -1.807 3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.045 -1.278 3.905 1.00 0.00 H new ATOM 112 N ALA A 7 -5.864 -3.494 0.387 1.00 0.00 N ATOM 113 CA ALA A 7 -4.767 -3.355 1.338 1.00 0.00 C ATOM 114 C ALA A 7 -3.442 -3.126 0.619 1.00 0.00 C ATOM 115 O ALA A 7 -2.545 -2.468 1.145 1.00 0.00 O ATOM 116 CB ALA A 7 -4.681 -4.589 2.225 1.00 0.00 C ATOM 0 H ALA A 7 -6.389 -4.364 0.474 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.967 -2.484 1.962 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.858 -4.473 2.931 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.615 -4.709 2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.508 -5.470 1.607 1.00 0.00 H new ATOM 122 N ILE A 8 -3.328 -3.673 -0.586 1.00 0.00 N ATOM 123 CA ILE A 8 -2.115 -3.529 -1.381 1.00 0.00 C ATOM 124 C ILE A 8 -2.003 -2.128 -1.968 1.00 0.00 C ATOM 125 O ILE A 8 -1.011 -1.430 -1.756 1.00 0.00 O ATOM 126 CB ILE A 8 -2.076 -4.557 -2.528 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.320 -5.967 -1.985 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.745 -4.486 -3.262 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.216 -6.467 -1.079 1.00 0.00 C ATOM 0 H ILE A 8 -4.062 -4.221 -1.034 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.274 -3.705 -0.711 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.869 -4.319 -3.237 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.262 -5.978 -1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.431 -6.656 -2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.735 -5.219 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.611 -3.487 -3.677 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.066 -4.701 -2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.457 -7.472 -0.732 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.275 -6.489 -1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.119 -5.801 -0.222 1.00 0.00 H new ATOM 141 N ARG A 9 -3.027 -1.726 -2.709 1.00 0.00 N ATOM 142 CA ARG A 9 -3.056 -0.410 -3.337 1.00 0.00 C ATOM 143 C ARG A 9 -2.780 0.694 -2.322 1.00 0.00 C ATOM 144 O ARG A 9 -2.066 1.654 -2.612 1.00 0.00 O ATOM 145 CB ARG A 9 -4.412 -0.179 -4.004 1.00 0.00 C ATOM 146 CG ARG A 9 -4.884 -1.352 -4.850 1.00 0.00 C ATOM 147 CD ARG A 9 -5.049 -0.961 -6.311 1.00 0.00 C ATOM 148 NE ARG A 9 -6.454 -0.793 -6.677 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.271 -1.804 -6.962 1.00 0.00 C ATOM 150 NH1 ARG A 9 -6.831 -3.055 -6.923 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.534 -1.562 -7.288 1.00 0.00 N ATOM 0 H ARG A 9 -3.853 -2.295 -2.891 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.271 -0.379 -4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.156 0.025 -3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.352 0.710 -4.632 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.168 -2.170 -4.771 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.833 -1.721 -4.463 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.511 -0.032 -6.501 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.598 -1.725 -6.944 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.830 0.154 -6.716 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.861 -3.247 -6.673 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.463 -3.825 -7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.878 -0.602 -7.320 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.162 -2.336 -7.507 1.00 0.00 H new ATOM 165 N LEU A 10 -3.350 0.553 -1.131 1.00 0.00 N ATOM 166 CA LEU A 10 -3.165 1.539 -0.073 1.00 0.00 C ATOM 167 C LEU A 10 -1.824 1.344 0.628 1.00 0.00 C ATOM 168 O LEU A 10 -1.251 2.291 1.167 1.00 0.00 O ATOM 169 CB LEU A 10 -4.305 1.451 0.944 1.00 0.00 C ATOM 170 CG LEU A 10 -4.394 0.128 1.708 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.512 0.166 2.946 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.838 -0.172 2.085 1.00 0.00 C ATOM 0 H LEU A 10 -3.944 -0.235 -0.874 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.173 2.528 -0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.192 2.261 1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.249 1.616 0.424 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.036 -0.671 1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.588 -0.783 3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.477 0.334 2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.838 0.974 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.884 -1.116 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.223 0.629 2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.443 -0.243 1.181 1.00 0.00 H new ATOM 184 N ALA A 11 -1.327 0.111 0.617 1.00 0.00 N ATOM 185 CA ALA A 11 -0.053 -0.205 1.252 1.00 0.00 C ATOM 186 C ALA A 11 1.110 0.431 0.497 1.00 0.00 C ATOM 187 O ALA A 11 2.143 0.751 1.086 1.00 0.00 O ATOM 188 CB ALA A 11 0.133 -1.712 1.338 1.00 0.00 C ATOM 0 H ALA A 11 -1.787 -0.685 0.175 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.066 0.207 2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.088 -1.934 1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.675 -2.145 1.927 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.120 -2.138 0.335 1.00 0.00 H new ATOM 194 N ARG A 12 0.937 0.610 -0.807 1.00 0.00 N ATOM 195 CA ARG A 12 1.973 1.208 -1.641 1.00 0.00 C ATOM 196 C ARG A 12 1.359 2.091 -2.723 1.00 0.00 C ATOM 197 O ARG A 12 1.151 1.651 -3.854 1.00 0.00 O ATOM 198 CB ARG A 12 2.832 0.117 -2.284 1.00 0.00 C ATOM 199 CG ARG A 12 2.018 -1.023 -2.880 1.00 0.00 C ATOM 200 CD ARG A 12 2.497 -1.383 -4.277 1.00 0.00 C ATOM 201 NE ARG A 12 3.332 -2.581 -4.279 1.00 0.00 N ATOM 202 CZ ARG A 12 3.861 -3.115 -5.378 1.00 0.00 C ATOM 203 NH1 ARG A 12 3.645 -2.558 -6.563 1.00 0.00 N ATOM 204 NH2 ARG A 12 4.609 -4.206 -5.291 1.00 0.00 N ATOM 0 H ARG A 12 0.089 0.350 -1.310 1.00 0.00 H new ATOM 0 HA ARG A 12 2.603 1.829 -1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.446 0.563 -3.067 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.514 -0.286 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.089 -1.898 -2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.966 -0.739 -2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.635 -1.541 -4.926 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.061 -0.548 -4.693 1.00 0.00 H new ATOM 0 HE ARG A 12 3.521 -3.036 -3.386 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.072 -1.717 -6.635 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.052 -2.971 -7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.779 -4.636 -4.382 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.014 -4.615 -6.133 1.00 0.00 H new ATOM 218 N MET A 13 1.073 3.339 -2.368 1.00 0.00 N ATOM 219 CA MET A 13 0.483 4.285 -3.307 1.00 0.00 C ATOM 220 C MET A 13 1.561 5.124 -3.988 1.00 0.00 C ATOM 221 O MET A 13 1.436 6.344 -4.100 1.00 0.00 O ATOM 222 CB MET A 13 -0.513 5.197 -2.587 1.00 0.00 C ATOM 223 CG MET A 13 -1.467 5.917 -3.525 1.00 0.00 C ATOM 224 SD MET A 13 -2.030 7.497 -2.865 1.00 0.00 S ATOM 225 CE MET A 13 -0.999 8.637 -3.786 1.00 0.00 C ATOM 0 H MET A 13 1.240 3.719 -1.436 1.00 0.00 H new ATOM 0 HA MET A 13 -0.044 3.716 -4.073 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.092 4.602 -1.880 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.038 5.936 -2.006 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.973 6.083 -4.482 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.330 5.280 -3.718 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.340 9.168 -3.099 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.400 8.083 -4.509 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.629 9.354 -4.312 1.00 0.00 H new ATOM 235 N SER A 14 2.620 4.463 -4.442 1.00 0.00 N ATOM 236 CA SER A 14 3.721 5.147 -5.112 1.00 0.00 C ATOM 237 C SER A 14 3.663 4.918 -6.621 1.00 0.00 C ATOM 238 O SER A 14 2.623 4.539 -7.159 1.00 0.00 O ATOM 239 CB SER A 14 5.062 4.663 -4.554 1.00 0.00 C ATOM 240 OG SER A 14 6.118 5.522 -4.949 1.00 0.00 O ATOM 0 H SER A 14 2.740 3.454 -4.358 1.00 0.00 H new ATOM 0 HA SER A 14 3.626 6.216 -4.924 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.012 4.619 -3.466 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.262 3.651 -4.905 1.00 0.00 H new ATOM 0 HG SER A 14 5.752 6.396 -5.199 1.00 0.00 H new ATOM 246 N ALA A 15 4.781 5.156 -7.301 1.00 0.00 N ATOM 247 CA ALA A 15 4.847 4.979 -8.748 1.00 0.00 C ATOM 248 C ALA A 15 3.870 5.902 -9.458 1.00 0.00 C ATOM 249 O ALA A 15 3.469 5.657 -10.595 1.00 0.00 O ATOM 250 CB ALA A 15 4.562 3.537 -9.113 1.00 0.00 C ATOM 0 H ALA A 15 5.652 5.471 -6.874 1.00 0.00 H new ATOM 0 HA ALA A 15 5.855 5.236 -9.074 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.614 3.418 -10.195 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.301 2.889 -8.641 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.565 3.264 -8.766 1.00 0.00 H new ATOM 256 N TYR A 16 3.492 6.962 -8.766 1.00 0.00 N ATOM 257 CA TYR A 16 2.559 7.944 -9.298 1.00 0.00 C ATOM 258 C TYR A 16 2.387 9.100 -8.315 1.00 0.00 C ATOM 259 O TYR A 16 3.233 9.315 -7.447 1.00 0.00 O ATOM 260 CB TYR A 16 1.208 7.284 -9.586 1.00 0.00 C ATOM 261 CG TYR A 16 0.615 7.671 -10.923 1.00 0.00 C ATOM 262 CD1 TYR A 16 1.209 7.261 -12.111 1.00 0.00 C ATOM 263 CD2 TYR A 16 -0.535 8.445 -10.997 1.00 0.00 C ATOM 264 CE1 TYR A 16 0.671 7.612 -13.335 1.00 0.00 C ATOM 265 CE2 TYR A 16 -1.079 8.800 -12.216 1.00 0.00 C ATOM 266 CZ TYR A 16 -0.472 8.382 -13.383 1.00 0.00 C ATOM 267 OH TYR A 16 -1.010 8.734 -14.599 1.00 0.00 O ATOM 0 H TYR A 16 3.821 7.168 -7.823 1.00 0.00 H new ATOM 0 HA TYR A 16 2.961 8.340 -10.230 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.328 6.201 -9.551 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.507 7.552 -8.796 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.105 6.659 -12.077 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.012 8.775 -10.086 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.144 7.285 -14.249 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.975 9.402 -12.256 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.814 9.276 -14.456 1.00 0.00 H new ATOM 277 N ALA A 17 1.290 9.840 -8.449 1.00 0.00 N ATOM 278 CA ALA A 17 1.020 10.967 -7.564 1.00 0.00 C ATOM 279 C ALA A 17 2.066 12.063 -7.738 1.00 0.00 C ATOM 280 O ALA A 17 3.039 12.130 -6.987 1.00 0.00 O ATOM 281 CB ALA A 17 0.976 10.500 -6.115 1.00 0.00 C ATOM 0 H ALA A 17 0.576 9.680 -9.160 1.00 0.00 H new ATOM 0 HA ALA A 17 0.048 11.383 -7.830 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.774 11.351 -5.464 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.188 9.757 -5.996 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.935 10.058 -5.846 1.00 0.00 H new ATOM 287 N ALA A 18 1.859 12.921 -8.731 1.00 0.00 N ATOM 288 CA ALA A 18 2.786 14.013 -9.003 1.00 0.00 C ATOM 289 C ALA A 18 2.073 15.188 -9.666 1.00 0.00 C ATOM 290 O ALA A 18 1.032 15.017 -10.300 1.00 0.00 O ATOM 291 CB ALA A 18 3.933 13.526 -9.876 1.00 0.00 C ATOM 0 H ALA A 18 1.058 12.881 -9.361 1.00 0.00 H new ATOM 0 HA ALA A 18 3.190 14.359 -8.052 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.617 14.351 -10.071 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.466 12.726 -9.363 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.538 13.151 -10.820 1.00 0.00 H new ATOM 297 N ARG A 19 2.642 16.378 -9.513 1.00 0.00 N ATOM 298 CA ARG A 19 2.066 17.582 -10.095 1.00 0.00 C ATOM 299 C ARG A 19 2.094 17.518 -11.618 1.00 0.00 C ATOM 300 O ARG A 19 1.199 18.037 -12.288 1.00 0.00 O ATOM 301 CB ARG A 19 2.827 18.817 -9.610 1.00 0.00 C ATOM 302 CG ARG A 19 4.338 18.665 -9.672 1.00 0.00 C ATOM 303 CD ARG A 19 5.009 19.945 -10.145 1.00 0.00 C ATOM 304 NE ARG A 19 5.053 20.033 -11.603 1.00 0.00 N ATOM 305 CZ ARG A 19 5.869 20.844 -12.273 1.00 0.00 C ATOM 306 NH1 ARG A 19 6.710 21.637 -11.620 1.00 0.00 N ATOM 307 NH2 ARG A 19 5.844 20.862 -13.598 1.00 0.00 N ATOM 0 H ARG A 19 3.503 16.534 -8.990 1.00 0.00 H new ATOM 0 HA ARG A 19 1.027 17.652 -9.773 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.532 19.675 -10.213 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.534 19.034 -8.583 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.718 18.397 -8.686 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.595 17.848 -10.346 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.471 20.805 -9.746 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.023 19.991 -9.748 1.00 0.00 H new ATOM 0 HE ARG A 19 4.421 19.438 -12.139 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.733 21.627 -10.600 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.333 22.256 -12.138 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.200 20.255 -14.104 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.469 21.483 -14.111 1.00 0.00 H new ATOM 321 N ARG A 20 3.124 16.879 -12.161 1.00 0.00 N ATOM 322 CA ARG A 20 3.267 16.748 -13.606 1.00 0.00 C ATOM 323 C ARG A 20 4.084 15.510 -13.963 1.00 0.00 C ATOM 324 O ARG A 20 5.291 15.459 -13.725 1.00 0.00 O ATOM 325 CB ARG A 20 3.932 17.996 -14.189 1.00 0.00 C ATOM 326 CG ARG A 20 3.975 18.010 -15.708 1.00 0.00 C ATOM 327 CD ARG A 20 2.824 18.815 -16.290 1.00 0.00 C ATOM 328 NE ARG A 20 3.156 20.232 -16.418 1.00 0.00 N ATOM 329 CZ ARG A 20 3.894 20.734 -17.405 1.00 0.00 C ATOM 330 NH1 ARG A 20 4.380 19.939 -18.352 1.00 0.00 N ATOM 331 NH2 ARG A 20 4.149 22.035 -17.447 1.00 0.00 N ATOM 0 H ARG A 20 3.873 16.443 -11.622 1.00 0.00 H new ATOM 0 HA ARG A 20 2.271 16.640 -14.035 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.396 18.879 -13.841 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.949 18.068 -13.804 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.922 18.433 -16.042 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.932 16.988 -16.084 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.560 18.415 -17.269 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.946 18.705 -15.653 1.00 0.00 H new ATOM 0 HE ARG A 20 2.801 20.874 -15.709 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.188 18.938 -18.325 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.945 20.330 -19.106 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.779 22.651 -16.723 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.715 22.420 -18.204 1.00 0.00 H new ATOM 345 N LEU A 21 3.417 14.512 -14.536 1.00 0.00 N ATOM 346 CA LEU A 21 4.081 13.274 -14.927 1.00 0.00 C ATOM 347 C LEU A 21 4.845 13.456 -16.236 1.00 0.00 C ATOM 348 O LEU A 21 4.480 14.284 -17.068 1.00 0.00 O ATOM 349 CB LEU A 21 3.058 12.145 -15.072 1.00 0.00 C ATOM 350 CG LEU A 21 2.826 11.316 -13.808 1.00 0.00 C ATOM 351 CD1 LEU A 21 4.060 10.492 -13.475 1.00 0.00 C ATOM 352 CD2 LEU A 21 2.453 12.217 -12.641 1.00 0.00 C ATOM 0 H LEU A 21 2.418 14.537 -14.739 1.00 0.00 H new ATOM 0 HA LEU A 21 4.793 13.011 -14.145 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.107 12.575 -15.386 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.385 11.479 -15.870 1.00 0.00 H new ATOM 0 HG LEU A 21 1.998 10.632 -13.992 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.876 9.909 -12.573 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.282 9.819 -14.303 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.908 11.157 -13.310 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.292 11.610 -11.750 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.260 12.926 -12.456 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.539 12.762 -12.879 1.00 0.00 H new ATOM 364 N ALA A 22 5.905 12.672 -16.409 1.00 0.00 N ATOM 365 CA ALA A 22 6.719 12.747 -17.617 1.00 0.00 C ATOM 366 C ALA A 22 7.478 11.444 -17.849 1.00 0.00 C ATOM 367 O ALA A 22 8.630 11.455 -18.283 1.00 0.00 O ATOM 368 CB ALA A 22 7.688 13.916 -17.529 1.00 0.00 C ATOM 0 H ALA A 22 6.220 11.979 -15.730 1.00 0.00 H new ATOM 0 HA ALA A 22 6.053 12.905 -18.465 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.289 13.960 -18.437 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.128 14.845 -17.419 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.342 13.782 -16.667 1.00 0.00 H new ATOM 374 N ASN A 23 6.825 10.325 -17.555 1.00 0.00 N ATOM 375 CA ASN A 23 7.438 9.013 -17.732 1.00 0.00 C ATOM 376 C ASN A 23 8.688 8.876 -16.867 1.00 0.00 C ATOM 377 O ASN A 23 9.258 7.766 -16.826 1.00 0.00 O ATOM 378 CB ASN A 23 7.793 8.787 -19.203 1.00 0.00 C ATOM 379 CG ASN A 23 6.727 8.000 -19.940 1.00 0.00 C ATOM 380 OD1 ASN A 23 6.888 6.808 -20.201 1.00 0.00 O ATOM 381 ND2 ASN A 23 5.630 8.665 -20.281 1.00 0.00 N ATOM 382 OXT ASN A 23 9.085 9.880 -16.240 1.00 0.00 O ATOM 0 H ASN A 23 5.872 10.300 -17.193 1.00 0.00 H new ATOM 0 HA ASN A 23 6.717 8.257 -17.420 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.933 9.751 -19.692 1.00 0.00 H new ATOM 0 HB3 ASN A 23 8.743 8.256 -19.267 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.879 8.188 -20.780 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.538 9.653 -20.044 1.00 0.00 H new TER 389 ASN A 23