USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 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 15 GLN : amide:sc= -13.7! C(o=-14!,f=-28!) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= -0.0845 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.00811 X(o=-0.0081,f=0.023) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.213 USER MOD Single : A 17 GLN : amide:sc= -0.265 K(o=-0.26,f=-2.4!) USER MOD Single : A 18 GLN : amide:sc=-0.000682 X(o=-0.00068,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.189 -15.770 -8.394 1.00 0.00 N ATOM 2 CA PHE A 1 3.105 -14.787 -7.328 1.00 0.00 C ATOM 3 C PHE A 1 1.649 -14.431 -7.023 1.00 0.00 C ATOM 4 O PHE A 1 1.182 -14.621 -5.900 1.00 0.00 O ATOM 5 CB PHE A 1 3.833 -13.533 -7.816 1.00 0.00 C ATOM 6 CG PHE A 1 5.244 -13.372 -7.249 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.286 -14.040 -7.814 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.460 -12.560 -6.179 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.596 -13.891 -7.287 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.769 -12.411 -5.652 1.00 0.00 C ATOM 11 CZ PHE A 1 7.810 -13.079 -6.217 1.00 0.00 C ATOM 0 H1 PHE A 1 4.187 -15.994 -8.582 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.687 -16.635 -8.109 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.753 -15.385 -9.256 1.00 0.00 H new ATOM 0 HA PHE A 1 3.551 -15.188 -6.418 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.891 -13.559 -8.904 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.243 -12.656 -7.549 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.117 -14.684 -8.664 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.634 -12.028 -5.730 1.00 0.00 H new ATOM 0 HE1 PHE A 1 8.422 -14.422 -7.736 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.939 -11.767 -4.802 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.806 -12.965 -5.816 1.00 0.00 H new ATOM 21 N ASN A 2 0.973 -13.921 -8.041 1.00 0.00 N ATOM 22 CA ASN A 2 -0.422 -13.535 -7.896 1.00 0.00 C ATOM 23 C ASN A 2 -0.912 -12.911 -9.203 1.00 0.00 C ATOM 24 O ASN A 2 -0.187 -12.148 -9.841 1.00 0.00 O ATOM 25 CB ASN A 2 -0.594 -12.500 -6.782 1.00 0.00 C ATOM 26 CG ASN A 2 -1.990 -12.591 -6.162 1.00 0.00 C ATOM 27 OD1 ASN A 2 -2.983 -12.183 -6.740 1.00 0.00 O ATOM 28 ND2 ASN A 2 -2.009 -13.146 -4.954 1.00 0.00 N ATOM 0 H ASN A 2 1.364 -13.766 -8.970 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.996 -14.428 -7.649 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.161 -12.660 -6.012 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.434 -11.499 -7.183 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.892 -13.251 -4.455 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.140 -13.467 -4.526 1.00 0.00 H new ATOM 35 N ALA A 3 -2.140 -13.256 -9.563 1.00 0.00 N ATOM 36 CA ALA A 3 -2.735 -12.739 -10.783 1.00 0.00 C ATOM 37 C ALA A 3 -2.777 -11.210 -10.716 1.00 0.00 C ATOM 38 O ALA A 3 -2.603 -10.627 -9.647 1.00 0.00 O ATOM 39 CB ALA A 3 -4.124 -13.352 -10.973 1.00 0.00 C ATOM 0 H ALA A 3 -2.739 -13.887 -9.031 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.135 -13.015 -11.650 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.571 -12.964 -11.888 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.037 -14.436 -11.043 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.755 -13.093 -10.123 1.00 0.00 H new ATOM 45 N PRO A 4 -3.015 -10.590 -11.902 1.00 0.00 N ATOM 46 CA PRO A 4 -3.082 -9.140 -11.989 1.00 0.00 C ATOM 47 C PRO A 4 -4.399 -8.617 -11.411 1.00 0.00 C ATOM 48 O PRO A 4 -5.472 -8.922 -11.928 1.00 0.00 O ATOM 49 CB PRO A 4 -2.915 -8.826 -13.466 1.00 0.00 C ATOM 50 CG PRO A 4 -3.226 -10.118 -14.204 1.00 0.00 C ATOM 51 CD PRO A 4 -3.226 -11.248 -13.189 1.00 0.00 C ATOM 0 HA PRO A 4 -2.308 -8.647 -11.401 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.590 -8.028 -13.774 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.902 -8.487 -13.681 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.194 -10.050 -14.700 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.483 -10.302 -14.980 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.169 -11.794 -13.205 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.436 -11.969 -13.399 1.00 0.00 H new ATOM 59 N PHE A 5 -4.273 -7.837 -10.348 1.00 0.00 N ATOM 60 CA PHE A 5 -5.439 -7.268 -9.694 1.00 0.00 C ATOM 61 C PHE A 5 -5.100 -5.931 -9.033 1.00 0.00 C ATOM 62 O PHE A 5 -5.263 -5.772 -7.824 1.00 0.00 O ATOM 63 CB PHE A 5 -5.875 -8.261 -8.614 1.00 0.00 C ATOM 64 CG PHE A 5 -6.779 -9.384 -9.130 1.00 0.00 C ATOM 65 CD1 PHE A 5 -7.909 -9.082 -9.823 1.00 0.00 C ATOM 66 CD2 PHE A 5 -6.451 -10.682 -8.894 1.00 0.00 C ATOM 67 CE1 PHE A 5 -8.748 -10.124 -10.302 1.00 0.00 C ATOM 68 CE2 PHE A 5 -7.290 -11.724 -9.372 1.00 0.00 C ATOM 69 CZ PHE A 5 -8.421 -11.422 -10.065 1.00 0.00 C ATOM 0 H PHE A 5 -3.381 -7.585 -9.923 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.226 -7.091 -10.427 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.987 -8.702 -8.161 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.399 -7.719 -7.827 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.169 -8.050 -10.009 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.553 -10.921 -8.343 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.645 -9.885 -10.854 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.030 -12.755 -9.185 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.060 -12.214 -10.427 1.00 0.00 H new ATOM 79 N ASP A 6 -4.633 -5.003 -9.855 1.00 0.00 N ATOM 80 CA ASP A 6 -4.269 -3.684 -9.367 1.00 0.00 C ATOM 81 C ASP A 6 -4.246 -2.699 -10.537 1.00 0.00 C ATOM 82 O ASP A 6 -4.570 -3.063 -11.665 1.00 0.00 O ATOM 83 CB ASP A 6 -2.878 -3.696 -8.731 1.00 0.00 C ATOM 84 CG ASP A 6 -1.824 -4.499 -9.498 1.00 0.00 C ATOM 85 OD1 ASP A 6 -1.655 -4.331 -10.715 1.00 0.00 O ATOM 86 OD2 ASP A 6 -1.151 -5.337 -8.785 1.00 0.00 O ATOM 0 H ASP A 6 -4.498 -5.139 -10.857 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.005 -3.387 -8.619 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.530 -2.668 -8.634 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.959 -4.101 -7.722 1.00 0.00 H new ATOM 92 N VAL A 7 -3.859 -1.470 -10.227 1.00 0.00 N ATOM 93 CA VAL A 7 -3.789 -0.430 -11.239 1.00 0.00 C ATOM 94 C VAL A 7 -5.076 -0.443 -12.067 1.00 0.00 C ATOM 95 O VAL A 7 -5.079 -0.015 -13.220 1.00 0.00 O ATOM 96 CB VAL A 7 -2.529 -0.610 -12.088 1.00 0.00 C ATOM 97 CG1 VAL A 7 -1.271 -0.569 -11.218 1.00 0.00 C ATOM 98 CG2 VAL A 7 -2.595 -1.907 -12.898 1.00 0.00 C ATOM 0 H VAL A 7 -3.591 -1.171 -9.289 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.712 0.552 -10.773 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.476 0.221 -12.791 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.390 -0.699 -11.846 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.213 0.392 -10.707 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.312 -1.370 -10.480 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.688 -2.011 -13.493 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.684 -2.756 -12.220 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.461 -1.879 -13.559 1.00 0.00 H new ATOM 108 N GLY A 8 -6.136 -0.939 -11.447 1.00 0.00 N ATOM 109 CA GLY A 8 -7.426 -1.013 -12.112 1.00 0.00 C ATOM 110 C GLY A 8 -8.563 -1.102 -11.094 1.00 0.00 C ATOM 111 O GLY A 8 -9.639 -1.615 -11.401 1.00 0.00 O ATOM 0 H GLY A 8 -6.128 -1.294 -10.491 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.565 -0.135 -12.742 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.452 -1.883 -12.768 1.00 0.00 H new ATOM 115 N ILE A 9 -8.289 -0.593 -9.901 1.00 0.00 N ATOM 116 CA ILE A 9 -9.277 -0.608 -8.835 1.00 0.00 C ATOM 117 C ILE A 9 -9.070 0.612 -7.936 1.00 0.00 C ATOM 118 O ILE A 9 -7.953 0.884 -7.500 1.00 0.00 O ATOM 119 CB ILE A 9 -9.232 -1.940 -8.083 1.00 0.00 C ATOM 120 CG1 ILE A 9 -9.883 -3.055 -8.905 1.00 0.00 C ATOM 121 CG2 ILE A 9 -9.865 -1.807 -6.696 1.00 0.00 C ATOM 122 CD1 ILE A 9 -8.822 -3.923 -9.586 1.00 0.00 C ATOM 0 H ILE A 9 -7.397 -0.168 -9.649 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.283 -0.534 -9.247 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.188 -2.215 -7.936 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.504 -3.674 -8.258 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -10.541 -2.621 -9.658 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.820 -2.767 -6.182 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.321 -1.060 -6.118 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.905 -1.499 -6.799 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.310 -4.708 -10.164 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.218 -3.305 -10.251 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.181 -4.375 -8.829 1.00 0.00 H new ATOM 134 N LYS A 10 -10.164 1.317 -7.688 1.00 0.00 N ATOM 135 CA LYS A 10 -10.116 2.503 -6.849 1.00 0.00 C ATOM 136 C LYS A 10 -9.935 2.082 -5.388 1.00 0.00 C ATOM 137 O LYS A 10 -10.774 2.386 -4.543 1.00 0.00 O ATOM 138 CB LYS A 10 -11.348 3.378 -7.088 1.00 0.00 C ATOM 139 CG LYS A 10 -11.057 4.840 -6.747 1.00 0.00 C ATOM 140 CD LYS A 10 -12.161 5.758 -7.275 1.00 0.00 C ATOM 141 CE LYS A 10 -11.854 6.220 -8.701 1.00 0.00 C ATOM 142 NZ LYS A 10 -11.096 7.491 -8.681 1.00 0.00 N ATOM 0 H LYS A 10 -11.089 1.090 -8.053 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.258 3.121 -7.112 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.658 3.299 -8.130 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.178 3.017 -6.480 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.970 4.954 -5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.099 5.133 -7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.116 5.232 -7.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.262 6.625 -6.622 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.279 5.455 -9.222 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.783 6.352 -9.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.896 7.791 -9.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.658 8.223 -8.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.201 7.353 -8.170 1.00 0.00 H new ATOM 155 N LEU A 11 -8.833 1.390 -5.139 1.00 0.00 N ATOM 156 CA LEU A 11 -8.530 0.925 -3.796 1.00 0.00 C ATOM 157 C LEU A 11 -9.538 -0.154 -3.395 1.00 0.00 C ATOM 158 O LEU A 11 -9.184 -1.327 -3.280 1.00 0.00 O ATOM 159 CB LEU A 11 -8.471 2.103 -2.821 1.00 0.00 C ATOM 160 CG LEU A 11 -7.074 2.632 -2.494 1.00 0.00 C ATOM 161 CD1 LEU A 11 -6.540 3.508 -3.628 1.00 0.00 C ATOM 162 CD2 LEU A 11 -7.066 3.366 -1.151 1.00 0.00 C ATOM 0 H LEU A 11 -8.139 1.140 -5.844 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.542 0.466 -3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.060 2.921 -3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.952 1.803 -1.890 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.400 1.780 -2.400 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.545 3.871 -3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.486 2.922 -4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.208 4.356 -3.778 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.061 3.732 -0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.757 4.208 -1.192 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.374 2.682 -0.361 1.00 0.00 H new ATOM 174 N SER A 12 -10.774 0.280 -3.195 1.00 0.00 N ATOM 175 CA SER A 12 -11.835 -0.634 -2.810 1.00 0.00 C ATOM 176 C SER A 12 -11.333 -1.594 -1.729 1.00 0.00 C ATOM 177 O SER A 12 -11.260 -1.231 -0.557 1.00 0.00 O ATOM 178 CB SER A 12 -12.352 -1.418 -4.017 1.00 0.00 C ATOM 179 OG SER A 12 -13.252 -2.455 -3.635 1.00 0.00 O ATOM 0 H SER A 12 -11.064 1.253 -3.293 1.00 0.00 H new ATOM 0 HA SER A 12 -12.662 -0.048 -2.410 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.855 -0.737 -4.704 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.509 -1.850 -4.557 1.00 0.00 H new ATOM 0 HG SER A 12 -13.561 -2.931 -4.434 1.00 0.00 H new ATOM 185 N GLY A 13 -10.999 -2.801 -2.163 1.00 0.00 N ATOM 186 CA GLY A 13 -10.505 -3.816 -1.248 1.00 0.00 C ATOM 187 C GLY A 13 -9.072 -4.220 -1.598 1.00 0.00 C ATOM 188 O GLY A 13 -8.731 -5.401 -1.567 1.00 0.00 O ATOM 0 H GLY A 13 -11.061 -3.099 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.541 -3.438 -0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.153 -4.692 -1.287 1.00 0.00 H new ATOM 192 N ALA A 14 -8.271 -3.217 -1.925 1.00 0.00 N ATOM 193 CA ALA A 14 -6.883 -3.453 -2.281 1.00 0.00 C ATOM 194 C ALA A 14 -6.341 -2.238 -3.038 1.00 0.00 C ATOM 195 O ALA A 14 -6.948 -1.785 -4.008 1.00 0.00 O ATOM 196 CB ALA A 14 -6.777 -4.743 -3.096 1.00 0.00 C ATOM 0 H ALA A 14 -8.557 -2.238 -1.951 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.274 -3.582 -1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.735 -4.920 -3.363 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.147 -5.579 -2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.374 -4.650 -4.004 1.00 0.00 H new ATOM 202 N GLN A 15 -5.205 -1.746 -2.567 1.00 0.00 N ATOM 203 CA GLN A 15 -4.575 -0.593 -3.187 1.00 0.00 C ATOM 204 C GLN A 15 -4.224 -0.900 -4.644 1.00 0.00 C ATOM 205 O GLN A 15 -5.020 -1.499 -5.365 1.00 0.00 O ATOM 206 CB GLN A 15 -3.334 -0.158 -2.404 1.00 0.00 C ATOM 207 CG GLN A 15 -3.034 1.324 -2.631 1.00 0.00 C ATOM 208 CD GLN A 15 -1.531 1.561 -2.798 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.839 0.849 -3.507 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.067 2.596 -2.105 1.00 0.00 N ATOM 0 H GLN A 15 -4.704 -2.125 -1.763 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.283 0.236 -3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.487 -0.343 -1.341 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.477 -0.757 -2.712 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.562 1.674 -3.518 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.406 1.907 -1.789 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.702 3.151 -1.531 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.076 2.835 -2.148 1.00 0.00 H new ATOM 219 N TYR A 16 -3.032 -0.474 -5.035 1.00 0.00 N ATOM 220 CA TYR A 16 -2.566 -0.696 -6.393 1.00 0.00 C ATOM 221 C TYR A 16 -1.148 -1.270 -6.399 1.00 0.00 C ATOM 222 O TYR A 16 -0.832 -2.147 -7.202 1.00 0.00 O ATOM 223 CB TYR A 16 -2.549 0.679 -7.063 1.00 0.00 C ATOM 224 CG TYR A 16 -2.227 1.832 -6.111 1.00 0.00 C ATOM 225 CD1 TYR A 16 -0.920 2.073 -5.738 1.00 0.00 C ATOM 226 CD2 TYR A 16 -3.242 2.630 -5.624 1.00 0.00 C ATOM 227 CE1 TYR A 16 -0.616 3.159 -4.841 1.00 0.00 C ATOM 228 CE2 TYR A 16 -2.938 3.715 -4.728 1.00 0.00 C ATOM 229 CZ TYR A 16 -1.639 3.926 -4.381 1.00 0.00 C ATOM 230 OH TYR A 16 -1.353 4.951 -3.534 1.00 0.00 O ATOM 0 H TYR A 16 -2.375 0.024 -4.435 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.213 -1.405 -6.910 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.814 0.670 -7.868 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.521 0.860 -7.521 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.126 1.448 -6.118 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.265 2.441 -5.915 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.402 3.359 -4.541 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.723 4.347 -4.340 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.182 5.413 -3.288 1.00 0.00 H new ATOM 240 N GLN A 17 -0.330 -0.751 -5.495 1.00 0.00 N ATOM 241 CA GLN A 17 1.047 -1.200 -5.386 1.00 0.00 C ATOM 242 C GLN A 17 1.382 -1.542 -3.932 1.00 0.00 C ATOM 243 O GLN A 17 2.527 -1.857 -3.612 1.00 0.00 O ATOM 244 CB GLN A 17 2.013 -0.149 -5.939 1.00 0.00 C ATOM 245 CG GLN A 17 3.241 -0.811 -6.568 1.00 0.00 C ATOM 246 CD GLN A 17 3.139 -0.816 -8.094 1.00 0.00 C ATOM 247 OE1 GLN A 17 2.154 -0.395 -8.678 1.00 0.00 O ATOM 248 NE2 GLN A 17 4.210 -1.313 -8.707 1.00 0.00 N ATOM 0 H GLN A 17 -0.595 -0.023 -4.831 1.00 0.00 H new ATOM 0 HA GLN A 17 1.162 -2.103 -5.986 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.503 0.463 -6.684 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.326 0.520 -5.137 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.142 -0.280 -6.262 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.335 -1.834 -6.203 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.002 -1.649 -8.158 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.240 -1.358 -9.726 1.00 0.00 H new ATOM 257 N GLN A 18 0.361 -1.465 -3.091 1.00 0.00 N ATOM 258 CA GLN A 18 0.532 -1.761 -1.679 1.00 0.00 C ATOM 259 C GLN A 18 1.871 -1.214 -1.180 1.00 0.00 C ATOM 260 O GLN A 18 2.748 -1.979 -0.783 1.00 0.00 O ATOM 261 CB GLN A 18 0.422 -3.264 -1.417 1.00 0.00 C ATOM 262 CG GLN A 18 0.319 -3.554 0.082 1.00 0.00 C ATOM 263 CD GLN A 18 -0.735 -4.628 0.362 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.647 -5.755 -0.097 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.733 -4.217 1.140 1.00 0.00 N ATOM 0 H GLN A 18 -0.587 -1.202 -3.360 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.268 -1.269 -1.125 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.454 -3.663 -1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.292 -3.773 -1.830 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.287 -3.882 0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.062 -2.639 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.745 -3.259 1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.486 -4.860 1.386 1.00 0.00 H new ATOM 274 N HIS A 19 1.985 0.105 -1.216 1.00 0.00 N ATOM 275 CA HIS A 19 3.203 0.763 -0.773 1.00 0.00 C ATOM 276 C HIS A 19 4.364 0.360 -1.682 1.00 0.00 C ATOM 277 O HIS A 19 4.769 1.126 -2.556 1.00 0.00 O ATOM 278 CB HIS A 19 3.474 0.465 0.703 1.00 0.00 C ATOM 279 CG HIS A 19 3.827 1.685 1.520 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.853 1.694 2.449 1.00 0.00 N ATOM 281 CD2 HIS A 19 3.280 2.934 1.538 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.912 2.900 2.996 1.00 0.00 C ATOM 283 NE2 HIS A 19 3.936 3.667 2.431 1.00 0.00 N ATOM 0 H HIS A 19 1.254 0.736 -1.545 1.00 0.00 H new ATOM 0 HA HIS A 19 3.086 1.844 -0.850 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.592 -0.007 1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.289 -0.256 0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.454 3.270 0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.610 3.219 3.756 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.742 4.643 2.657 1.00 0.00 H new ATOM 291 N GLY A 20 4.870 -0.842 -1.446 1.00 0.00 N ATOM 292 CA GLY A 20 5.977 -1.357 -2.233 1.00 0.00 C ATOM 293 C GLY A 20 6.681 -2.503 -1.505 1.00 0.00 C ATOM 294 O GLY A 20 6.785 -3.608 -2.035 1.00 0.00 O ATOM 0 H GLY A 20 4.533 -1.474 -0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.610 -1.706 -3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.689 -0.556 -2.433 1.00 0.00 H new ATOM 298 N ARG A 21 7.146 -2.201 -0.302 1.00 0.00 N ATOM 299 CA ARG A 21 7.837 -3.194 0.505 1.00 0.00 C ATOM 300 C ARG A 21 9.134 -3.626 -0.183 1.00 0.00 C ATOM 301 O ARG A 21 9.154 -3.848 -1.393 1.00 0.00 O ATOM 302 CB ARG A 21 6.957 -4.423 0.739 1.00 0.00 C ATOM 303 CG ARG A 21 5.688 -4.050 1.509 1.00 0.00 C ATOM 304 CD ARG A 21 5.506 -4.948 2.734 1.00 0.00 C ATOM 305 NE ARG A 21 4.977 -4.157 3.867 1.00 0.00 N ATOM 306 CZ ARG A 21 5.729 -3.344 4.639 1.00 0.00 C ATOM 307 NH1 ARG A 21 7.052 -3.208 4.406 1.00 0.00 N ATOM 308 NH2 ARG A 21 5.151 -2.685 5.626 1.00 0.00 N ATOM 0 H ARG A 21 7.058 -1.283 0.134 1.00 0.00 H new ATOM 0 HA ARG A 21 8.067 -2.738 1.468 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.688 -4.870 -0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.517 -5.175 1.295 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.742 -3.008 1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.821 -4.142 0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.822 -5.764 2.499 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.459 -5.400 3.009 1.00 0.00 H new ATOM 0 HE ARG A 21 3.982 -4.231 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.491 -3.722 3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.613 -2.592 4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.151 -2.794 5.796 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.704 -2.066 6.219 1.00 0.00 H new ATOM 321 N ALA A 22 10.183 -3.734 0.618 1.00 0.00 N ATOM 322 CA ALA A 22 11.480 -4.135 0.102 1.00 0.00 C ATOM 323 C ALA A 22 12.297 -4.774 1.228 1.00 0.00 C ATOM 324 O ALA A 22 13.355 -4.266 1.597 1.00 0.00 O ATOM 325 CB ALA A 22 12.183 -2.924 -0.514 1.00 0.00 C ATOM 0 H ALA A 22 10.161 -3.551 1.621 1.00 0.00 H new ATOM 0 HA ALA A 22 11.365 -4.880 -0.686 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.156 -3.226 -0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.577 -2.526 -1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.318 -2.155 0.247 1.00 0.00 H new ATOM 331 N LEU A 23 11.774 -5.877 1.743 1.00 0.00 N ATOM 332 CA LEU A 23 12.442 -6.590 2.818 1.00 0.00 C ATOM 333 C LEU A 23 13.605 -7.401 2.243 1.00 0.00 C ATOM 334 O LEU A 23 13.506 -7.939 1.141 1.00 0.00 O ATOM 335 CB LEU A 23 11.436 -7.431 3.608 1.00 0.00 C ATOM 336 CG LEU A 23 10.773 -8.577 2.842 1.00 0.00 C ATOM 337 CD1 LEU A 23 11.661 -9.822 2.840 1.00 0.00 C ATOM 338 CD2 LEU A 23 9.377 -8.869 3.395 1.00 0.00 C ATOM 0 H LEU A 23 10.895 -6.294 1.436 1.00 0.00 H new ATOM 0 HA LEU A 23 12.868 -5.887 3.534 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.944 -7.848 4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.654 -6.770 3.982 1.00 0.00 H new ATOM 0 HG LEU A 23 10.651 -8.269 1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.166 -10.621 2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.613 -9.589 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.838 -10.144 3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.927 -9.688 2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.453 -9.149 4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.755 -7.979 3.300 1.00 0.00 H new HETATM 350 N NH2 A 224 14.680 -7.464 3.016 1.00 0.00 N TER 353 NH2 A 224