USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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 VAL N :NH3+ -174:sc= 0.076 (180deg=0.0604) USER MOD Set 1.2: A 2 GLN : amide:sc= 0.0592 K(o=1.1,f=-2.6!) USER MOD Set 1.3: A 8 TYR OH : rot 15:sc= 1.01 USER MOD Single : A 5 HIS : no HE2:sc= 0.198 K(o=0.2,f=-1.9) USER MOD Single : A 12 TYR OH : rot 30:sc= 0 USER MOD Single : A 20 TYR OH : rot -27:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.138 -6.555 -0.008 1.00 0.00 N ATOM 2 CA VAL A 1 -6.189 -7.284 0.728 1.00 0.00 C ATOM 3 C VAL A 1 -5.773 -7.531 2.179 1.00 0.00 C ATOM 4 O VAL A 1 -6.502 -7.172 3.102 1.00 0.00 O ATOM 5 CB VAL A 1 -6.635 -8.556 -0.019 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.527 -9.605 -0.198 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.844 -9.201 0.670 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.485 -6.311 -0.958 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.895 -5.684 0.506 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.293 -7.155 -0.092 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.077 -6.654 0.773 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.907 -8.216 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.925 -10.467 -0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.705 -9.172 -0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.163 -9.921 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.139 -10.097 0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.579 -9.471 1.692 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.674 -8.495 0.684 1.00 0.00 H new ATOM 19 N GLN A 2 -4.586 -8.117 2.376 1.00 0.00 N ATOM 20 CA GLN A 2 -3.945 -8.214 3.681 1.00 0.00 C ATOM 21 C GLN A 2 -3.471 -6.822 4.109 1.00 0.00 C ATOM 22 O GLN A 2 -3.540 -6.470 5.285 1.00 0.00 O ATOM 23 CB GLN A 2 -2.809 -9.259 3.687 1.00 0.00 C ATOM 24 CG GLN A 2 -2.071 -9.510 2.360 1.00 0.00 C ATOM 25 CD GLN A 2 -1.412 -8.265 1.771 1.00 0.00 C ATOM 26 OE1 GLN A 2 -1.992 -7.612 0.905 1.00 0.00 O ATOM 27 NE2 GLN A 2 -0.204 -7.937 2.232 1.00 0.00 N ATOM 0 H GLN A 2 -4.043 -8.539 1.623 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.669 -8.571 4.413 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.072 -8.952 4.429 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.226 -10.208 4.025 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.308 -10.272 2.519 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.777 -9.913 1.634 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.240 -8.508 2.951 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.276 -7.115 1.865 1.00 0.00 H new ATOM 36 N CYS A 3 -3.016 -6.031 3.132 1.00 0.00 N ATOM 37 CA CYS A 3 -2.655 -4.634 3.272 1.00 0.00 C ATOM 38 C CYS A 3 -3.900 -3.774 2.998 1.00 0.00 C ATOM 39 O CYS A 3 -4.668 -4.103 2.094 1.00 0.00 O ATOM 40 CB CYS A 3 -1.536 -4.345 2.268 1.00 0.00 C ATOM 41 SG CYS A 3 -1.219 -2.592 1.988 1.00 0.00 S ATOM 0 H CYS A 3 -2.887 -6.373 2.180 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.301 -4.401 4.276 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.618 -4.816 2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.789 -4.812 1.316 1.00 0.00 H new ATOM 46 N PRO A 4 -4.125 -2.688 3.761 1.00 0.00 N ATOM 47 CA PRO A 4 -5.311 -1.846 3.647 1.00 0.00 C ATOM 48 C PRO A 4 -5.288 -0.950 2.402 1.00 0.00 C ATOM 49 O PRO A 4 -4.270 -0.825 1.724 1.00 0.00 O ATOM 50 CB PRO A 4 -5.343 -1.017 4.934 1.00 0.00 C ATOM 51 CG PRO A 4 -3.863 -0.890 5.287 1.00 0.00 C ATOM 52 CD PRO A 4 -3.307 -2.251 4.882 1.00 0.00 C ATOM 0 HA PRO A 4 -6.207 -2.455 3.528 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.807 -0.043 4.777 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.906 -1.515 5.723 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.384 -0.077 4.741 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.715 -0.691 6.348 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.258 -2.177 4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.363 -2.959 5.708 1.00 0.00 H new ATOM 60 N HIS A 5 -6.442 -0.333 2.112 1.00 0.00 N ATOM 61 CA HIS A 5 -6.700 0.405 0.882 1.00 0.00 C ATOM 62 C HIS A 5 -5.852 1.672 0.745 1.00 0.00 C ATOM 63 O HIS A 5 -5.482 2.027 -0.371 1.00 0.00 O ATOM 64 CB HIS A 5 -8.192 0.753 0.782 1.00 0.00 C ATOM 65 CG HIS A 5 -8.591 1.920 1.650 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.547 3.229 1.189 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.929 2.014 2.978 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.833 4.027 2.229 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.077 3.347 3.352 1.00 0.00 N ATOM 0 H HIS A 5 -7.239 -0.338 2.748 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.413 -0.249 0.059 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.436 0.980 -0.256 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.781 -0.119 1.064 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -8.336 3.528 0.237 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.062 1.171 3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.863 5.105 2.165 1.00 0.00 H new ATOM 77 N PHE A 6 -5.570 2.368 1.857 1.00 0.00 N ATOM 78 CA PHE A 6 -4.898 3.665 1.842 1.00 0.00 C ATOM 79 C PHE A 6 -3.477 3.582 1.273 1.00 0.00 C ATOM 80 O PHE A 6 -2.944 4.580 0.791 1.00 0.00 O ATOM 81 CB PHE A 6 -4.933 4.307 3.234 1.00 0.00 C ATOM 82 CG PHE A 6 -4.264 3.526 4.348 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.863 3.552 4.488 1.00 0.00 C ATOM 84 CD2 PHE A 6 -5.046 2.832 5.291 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.246 2.864 5.546 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.428 2.151 6.354 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.028 2.168 6.483 1.00 0.00 C ATOM 0 H PHE A 6 -5.805 2.040 2.794 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.450 4.315 1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.461 5.287 3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.975 4.472 3.509 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.261 4.102 3.780 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.122 2.823 5.197 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.170 2.870 5.639 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.029 1.614 7.073 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.554 1.647 7.302 1.00 0.00 H new ATOM 97 N CYS A 7 -2.876 2.390 1.316 1.00 0.00 N ATOM 98 CA CYS A 7 -1.610 2.089 0.671 1.00 0.00 C ATOM 99 C CYS A 7 -1.765 2.054 -0.851 1.00 0.00 C ATOM 100 O CYS A 7 -0.875 2.495 -1.572 1.00 0.00 O ATOM 101 CB CYS A 7 -1.121 0.736 1.182 1.00 0.00 C ATOM 102 SG CYS A 7 -0.824 0.660 2.969 1.00 0.00 S ATOM 0 H CYS A 7 -3.272 1.593 1.814 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.886 2.868 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.856 -0.024 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.197 0.480 0.663 1.00 0.00 H new ATOM 107 N TYR A 8 -2.901 1.539 -1.337 1.00 0.00 N ATOM 108 CA TYR A 8 -3.177 1.340 -2.750 1.00 0.00 C ATOM 109 C TYR A 8 -4.029 2.502 -3.260 1.00 0.00 C ATOM 110 O TYR A 8 -5.154 2.308 -3.720 1.00 0.00 O ATOM 111 CB TYR A 8 -3.915 0.007 -2.937 1.00 0.00 C ATOM 112 CG TYR A 8 -3.187 -1.228 -2.443 1.00 0.00 C ATOM 113 CD1 TYR A 8 -1.969 -1.613 -3.034 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.749 -2.018 -1.422 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.321 -2.786 -2.611 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.101 -3.190 -1.002 1.00 0.00 C ATOM 117 CZ TYR A 8 -1.897 -3.585 -1.608 1.00 0.00 C ATOM 118 OH TYR A 8 -1.296 -4.747 -1.224 1.00 0.00 O ATOM 0 H TYR A 8 -3.670 1.244 -0.735 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.247 1.308 -3.317 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.874 0.070 -2.423 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.130 -0.122 -3.998 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.532 -1.006 -3.813 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.680 -1.722 -0.961 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.380 -3.074 -3.057 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.529 -3.789 -0.212 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.373 -4.762 -1.552 1.00 0.00 H new ATOM 128 N GLU A 9 -3.472 3.715 -3.180 1.00 0.00 N ATOM 129 CA GLU A 9 -4.081 4.934 -3.691 1.00 0.00 C ATOM 130 C GLU A 9 -3.231 5.460 -4.846 1.00 0.00 C ATOM 131 O GLU A 9 -2.021 5.247 -4.887 1.00 0.00 O ATOM 132 CB GLU A 9 -4.218 5.967 -2.563 1.00 0.00 C ATOM 133 CG GLU A 9 -5.156 5.482 -1.446 1.00 0.00 C ATOM 134 CD GLU A 9 -6.606 5.286 -1.886 1.00 0.00 C ATOM 135 OE1 GLU A 9 -7.041 6.025 -2.796 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.261 4.402 -1.291 1.00 0.00 O ATOM 0 H GLU A 9 -2.563 3.873 -2.746 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.085 4.731 -4.064 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.234 6.178 -2.144 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.597 6.903 -2.973 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.777 4.539 -1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.131 6.202 -0.628 1.00 0.00 H new ATOM 143 N LEU A 10 -3.882 6.132 -5.800 1.00 0.00 N ATOM 144 CA LEU A 10 -3.245 6.606 -7.020 1.00 0.00 C ATOM 145 C LEU A 10 -2.417 7.853 -6.723 1.00 0.00 C ATOM 146 O LEU A 10 -1.241 7.926 -7.074 1.00 0.00 O ATOM 147 CB LEU A 10 -4.307 6.907 -8.088 1.00 0.00 C ATOM 148 CG LEU A 10 -4.851 5.658 -8.804 1.00 0.00 C ATOM 149 CD1 LEU A 10 -5.598 4.698 -7.869 1.00 0.00 C ATOM 150 CD2 LEU A 10 -5.801 6.104 -9.922 1.00 0.00 C ATOM 0 H LEU A 10 -4.874 6.361 -5.741 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.582 5.829 -7.401 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.138 7.435 -7.620 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.879 7.581 -8.830 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.992 5.114 -9.198 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.955 3.840 -8.438 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.924 4.357 -7.083 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.447 5.214 -7.420 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.193 5.227 -10.437 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.626 6.672 -9.493 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.260 6.730 -10.631 1.00 0.00 H new ATOM 162 N ASP A 11 -3.054 8.835 -6.083 1.00 0.00 N ATOM 163 CA ASP A 11 -2.485 10.148 -5.816 1.00 0.00 C ATOM 164 C ASP A 11 -1.376 10.127 -4.757 1.00 0.00 C ATOM 165 O ASP A 11 -0.615 11.089 -4.676 1.00 0.00 O ATOM 166 CB ASP A 11 -3.601 11.144 -5.471 1.00 0.00 C ATOM 167 CG ASP A 11 -4.323 10.817 -4.165 1.00 0.00 C ATOM 168 OD1 ASP A 11 -4.912 9.716 -4.094 1.00 0.00 O ATOM 169 OD2 ASP A 11 -4.275 11.677 -3.259 1.00 0.00 O ATOM 0 H ASP A 11 -4.005 8.732 -5.729 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.992 10.481 -6.729 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.176 12.145 -5.402 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.327 11.161 -6.284 1.00 0.00 H new ATOM 174 N TYR A 12 -1.262 9.054 -3.959 1.00 0.00 N ATOM 175 CA TYR A 12 -0.169 8.893 -3.005 1.00 0.00 C ATOM 176 C TYR A 12 0.044 7.420 -2.656 1.00 0.00 C ATOM 177 O TYR A 12 -0.909 6.644 -2.617 1.00 0.00 O ATOM 178 CB TYR A 12 -0.413 9.722 -1.733 1.00 0.00 C ATOM 179 CG TYR A 12 -1.439 9.140 -0.777 1.00 0.00 C ATOM 180 CD1 TYR A 12 -2.810 9.232 -1.075 1.00 0.00 C ATOM 181 CD2 TYR A 12 -1.024 8.473 0.391 1.00 0.00 C ATOM 182 CE1 TYR A 12 -3.763 8.680 -0.204 1.00 0.00 C ATOM 183 CE2 TYR A 12 -1.977 7.914 1.260 1.00 0.00 C ATOM 184 CZ TYR A 12 -3.347 8.020 0.964 1.00 0.00 C ATOM 185 OH TYR A 12 -4.272 7.487 1.813 1.00 0.00 O ATOM 0 H TYR A 12 -1.926 8.280 -3.961 1.00 0.00 H new ATOM 0 HA TYR A 12 0.739 9.264 -3.480 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.533 9.834 -1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.736 10.721 -2.025 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.132 9.730 -1.978 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.028 8.391 0.620 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.815 8.763 -0.432 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.656 7.403 2.156 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.064 7.214 1.304 1.00 0.00 H new ATOM 195 N GLU A 13 1.302 7.059 -2.381 1.00 0.00 N ATOM 196 CA GLU A 13 1.721 5.756 -1.886 1.00 0.00 C ATOM 197 C GLU A 13 2.792 5.982 -0.819 1.00 0.00 C ATOM 198 O GLU A 13 3.558 6.941 -0.911 1.00 0.00 O ATOM 199 CB GLU A 13 2.260 4.897 -3.036 1.00 0.00 C ATOM 200 CG GLU A 13 1.134 4.444 -3.971 1.00 0.00 C ATOM 201 CD GLU A 13 1.611 3.340 -4.908 1.00 0.00 C ATOM 202 OE1 GLU A 13 1.534 2.164 -4.488 1.00 0.00 O ATOM 203 OE2 GLU A 13 2.049 3.690 -6.025 1.00 0.00 O ATOM 0 H GLU A 13 2.086 7.700 -2.505 1.00 0.00 H new ATOM 0 HA GLU A 13 0.876 5.222 -1.452 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.998 5.466 -3.602 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.772 4.024 -2.631 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.290 4.086 -3.382 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.778 5.293 -4.555 1.00 0.00 H new ATOM 210 N LEU A 14 2.827 5.114 0.200 1.00 0.00 N ATOM 211 CA LEU A 14 3.641 5.316 1.395 1.00 0.00 C ATOM 212 C LEU A 14 4.033 4.021 2.121 1.00 0.00 C ATOM 213 O LEU A 14 4.933 4.054 2.958 1.00 0.00 O ATOM 214 CB LEU A 14 2.934 6.297 2.347 1.00 0.00 C ATOM 215 CG LEU A 14 1.708 5.744 3.099 1.00 0.00 C ATOM 216 CD1 LEU A 14 1.185 6.837 4.036 1.00 0.00 C ATOM 217 CD2 LEU A 14 0.569 5.309 2.168 1.00 0.00 C ATOM 0 H LEU A 14 2.287 4.249 0.214 1.00 0.00 H new ATOM 0 HA LEU A 14 4.585 5.743 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.660 6.645 3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.620 7.168 1.772 1.00 0.00 H new ATOM 0 HG LEU A 14 2.032 4.857 3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.316 6.466 4.579 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.965 7.112 4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.901 7.712 3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.262 4.930 2.763 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.234 6.163 1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.925 4.525 1.500 1.00 0.00 H new ATOM 229 N CYS A 15 3.371 2.893 1.832 1.00 0.00 N ATOM 230 CA CYS A 15 3.515 1.661 2.601 1.00 0.00 C ATOM 231 C CYS A 15 4.648 0.792 2.040 1.00 0.00 C ATOM 232 O CYS A 15 4.988 0.924 0.867 1.00 0.00 O ATOM 233 CB CYS A 15 2.177 0.919 2.561 1.00 0.00 C ATOM 234 SG CYS A 15 0.794 1.880 3.231 1.00 0.00 S ATOM 0 H CYS A 15 2.718 2.814 1.052 1.00 0.00 H new ATOM 0 HA CYS A 15 3.778 1.894 3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.953 0.646 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.269 -0.010 3.124 1.00 0.00 H new ATOM 239 N PRO A 16 5.257 -0.092 2.850 1.00 0.00 N ATOM 240 CA PRO A 16 6.371 -0.926 2.420 1.00 0.00 C ATOM 241 C PRO A 16 5.932 -2.076 1.500 1.00 0.00 C ATOM 242 O PRO A 16 4.751 -2.239 1.193 1.00 0.00 O ATOM 243 CB PRO A 16 7.028 -1.420 3.715 1.00 0.00 C ATOM 244 CG PRO A 16 5.876 -1.433 4.717 1.00 0.00 C ATOM 245 CD PRO A 16 5.017 -0.249 4.277 1.00 0.00 C ATOM 0 HA PRO A 16 7.075 -0.363 1.808 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.463 -2.412 3.591 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.831 -0.757 4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.320 -2.370 4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.231 -1.314 5.741 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.962 -0.436 4.478 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.290 0.655 4.821 1.00 0.00 H new ATOM 253 N ASP A 17 6.918 -2.866 1.057 1.00 0.00 N ATOM 254 CA ASP A 17 6.785 -3.914 0.049 1.00 0.00 C ATOM 255 C ASP A 17 5.798 -5.029 0.415 1.00 0.00 C ATOM 256 O ASP A 17 5.370 -5.759 -0.475 1.00 0.00 O ATOM 257 CB ASP A 17 8.166 -4.505 -0.257 1.00 0.00 C ATOM 258 CG ASP A 17 8.746 -5.247 0.945 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.307 -4.555 1.823 1.00 0.00 O ATOM 260 OD2 ASP A 17 8.613 -6.490 0.969 1.00 0.00 O ATOM 0 H ASP A 17 7.871 -2.785 1.410 1.00 0.00 H new ATOM 0 HA ASP A 17 6.363 -3.435 -0.835 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.089 -5.188 -1.103 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.846 -3.706 -0.553 1.00 0.00 H new ATOM 265 N VAL A 18 5.424 -5.167 1.695 1.00 0.00 N ATOM 266 CA VAL A 18 4.382 -6.097 2.125 1.00 0.00 C ATOM 267 C VAL A 18 3.072 -5.832 1.372 1.00 0.00 C ATOM 268 O VAL A 18 2.314 -6.759 1.095 1.00 0.00 O ATOM 269 CB VAL A 18 4.203 -6.015 3.653 1.00 0.00 C ATOM 270 CG1 VAL A 18 3.506 -4.721 4.094 1.00 0.00 C ATOM 271 CG2 VAL A 18 3.416 -7.220 4.182 1.00 0.00 C ATOM 0 H VAL A 18 5.839 -4.634 2.459 1.00 0.00 H new ATOM 0 HA VAL A 18 4.686 -7.115 1.881 1.00 0.00 H new ATOM 0 HB VAL A 18 5.207 -6.020 4.077 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.405 -4.714 5.179 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.099 -3.863 3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.518 -4.666 3.637 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.305 -7.136 5.263 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.431 -7.244 3.717 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.952 -8.138 3.943 1.00 0.00 H new ATOM 281 N CYS A 19 2.825 -4.562 1.030 1.00 0.00 N ATOM 282 CA CYS A 19 1.728 -4.144 0.179 1.00 0.00 C ATOM 283 C CYS A 19 2.130 -4.303 -1.284 1.00 0.00 C ATOM 284 O CYS A 19 1.392 -4.896 -2.068 1.00 0.00 O ATOM 285 CB CYS A 19 1.391 -2.684 0.478 1.00 0.00 C ATOM 286 SG CYS A 19 0.808 -2.388 2.160 1.00 0.00 S ATOM 0 H CYS A 19 3.402 -3.785 1.350 1.00 0.00 H new ATOM 0 HA CYS A 19 0.851 -4.762 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.277 -2.075 0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.627 -2.348 -0.223 1.00 0.00 H new ATOM 291 N TYR A 20 3.302 -3.770 -1.650 1.00 0.00 N ATOM 292 CA TYR A 20 3.718 -3.641 -3.039 1.00 0.00 C ATOM 293 C TYR A 20 4.653 -4.801 -3.387 1.00 0.00 C ATOM 294 O TYR A 20 5.818 -4.605 -3.728 1.00 0.00 O ATOM 295 CB TYR A 20 4.381 -2.269 -3.260 1.00 0.00 C ATOM 296 CG TYR A 20 3.685 -1.055 -2.659 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.294 -1.026 -2.429 1.00 0.00 C ATOM 298 CD2 TYR A 20 4.454 0.088 -2.372 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.700 0.092 -1.817 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.857 1.211 -1.778 1.00 0.00 C ATOM 301 CZ TYR A 20 2.488 1.201 -1.469 1.00 0.00 C ATOM 302 OH TYR A 20 1.936 2.277 -0.842 1.00 0.00 O ATOM 0 H TYR A 20 3.987 -3.416 -0.982 1.00 0.00 H new ATOM 0 HA TYR A 20 2.856 -3.691 -3.704 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.392 -2.313 -2.856 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.474 -2.108 -4.334 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.682 -1.866 -2.724 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.507 0.101 -2.610 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.639 0.098 -1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.453 2.085 -1.558 1.00 0.00 H new ATOM 0 HH TYR A 20 0.987 2.341 -1.076 1.00 0.00 H new ATOM 312 N VAL A 21 4.115 -6.023 -3.293 1.00 0.00 N ATOM 313 CA VAL A 21 4.844 -7.259 -3.548 1.00 0.00 C ATOM 314 C VAL A 21 5.274 -7.369 -5.015 1.00 0.00 C ATOM 315 O VAL A 21 6.348 -7.892 -5.306 1.00 0.00 O ATOM 316 CB VAL A 21 4.020 -8.480 -3.092 1.00 0.00 C ATOM 317 CG1 VAL A 21 3.767 -8.428 -1.580 1.00 0.00 C ATOM 318 CG2 VAL A 21 2.678 -8.620 -3.826 1.00 0.00 C ATOM 0 H VAL A 21 3.141 -6.177 -3.032 1.00 0.00 H new ATOM 0 HA VAL A 21 5.760 -7.240 -2.957 1.00 0.00 H new ATOM 0 HB VAL A 21 4.620 -9.354 -3.344 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.184 -9.298 -1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.720 -8.429 -1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.217 -7.520 -1.334 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.151 -9.499 -3.456 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.072 -7.732 -3.648 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.858 -8.728 -4.896 1.00 0.00 H new HETATM 328 N NH2 A 22 4.452 -6.878 -5.946 1.00 0.00 N TER 331 NH2 A 22