USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 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 Single : A 1 PHE N :NH3+ -165:sc= 1.06 (180deg=0.45) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.154 X(o=-0.15,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -3! C(o=-3!,f=-4!) USER MOD Single : A 18 GLN : amide:sc= -6.32! C(o=-6.3!,f=-9.7!) USER MOD Single : A 19 HIS : no HD1:sc= -0.106 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 6.388 2.210 -11.383 1.00 0.00 N ATOM 2 CA PHE A 1 6.620 1.632 -12.695 1.00 0.00 C ATOM 3 C PHE A 1 5.936 2.457 -13.787 1.00 0.00 C ATOM 4 O PHE A 1 6.486 2.635 -14.873 1.00 0.00 O ATOM 5 CB PHE A 1 6.013 0.228 -12.679 1.00 0.00 C ATOM 6 CG PHE A 1 4.496 0.208 -12.490 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.958 0.470 -11.268 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.682 -0.073 -13.544 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.549 0.452 -11.093 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.273 -0.090 -13.368 1.00 0.00 C ATOM 11 CZ PHE A 1 1.737 0.171 -12.147 1.00 0.00 C ATOM 0 H1 PHE A 1 7.054 1.797 -10.699 1.00 0.00 H new ATOM 0 H2 PHE A 1 6.531 3.239 -11.427 1.00 0.00 H new ATOM 0 H3 PHE A 1 5.413 2.008 -11.082 1.00 0.00 H new ATOM 0 HA PHE A 1 7.689 1.611 -12.908 1.00 0.00 H new ATOM 0 HB2 PHE A 1 6.259 -0.274 -13.615 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.476 -0.348 -11.878 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.603 0.692 -10.431 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.108 -0.283 -14.514 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.122 0.661 -10.123 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.627 -0.310 -14.205 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.665 0.155 -12.014 1.00 0.00 H new ATOM 21 N ASN A 2 4.746 2.940 -13.461 1.00 0.00 N ATOM 22 CA ASN A 2 3.981 3.743 -14.399 1.00 0.00 C ATOM 23 C ASN A 2 3.619 5.078 -13.746 1.00 0.00 C ATOM 24 O ASN A 2 3.740 6.131 -14.370 1.00 0.00 O ATOM 25 CB ASN A 2 2.679 3.041 -14.792 1.00 0.00 C ATOM 26 CG ASN A 2 2.453 3.110 -16.304 1.00 0.00 C ATOM 27 OD1 ASN A 2 2.107 4.139 -16.858 1.00 0.00 O ATOM 28 ND2 ASN A 2 2.666 1.959 -16.935 1.00 0.00 N ATOM 0 H ASN A 2 4.293 2.790 -12.560 1.00 0.00 H new ATOM 0 HA ASN A 2 4.592 3.894 -15.289 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.713 1.999 -14.473 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.840 3.506 -14.274 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.541 1.901 -17.946 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.955 1.135 -16.408 1.00 0.00 H new ATOM 35 N ALA A 3 3.184 4.991 -12.497 1.00 0.00 N ATOM 36 CA ALA A 3 2.804 6.179 -11.752 1.00 0.00 C ATOM 37 C ALA A 3 2.778 5.852 -10.259 1.00 0.00 C ATOM 38 O ALA A 3 1.727 5.522 -9.710 1.00 0.00 O ATOM 39 CB ALA A 3 1.455 6.691 -12.262 1.00 0.00 C ATOM 0 H ALA A 3 3.086 4.116 -11.982 1.00 0.00 H new ATOM 0 HA ALA A 3 3.532 6.976 -11.901 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.169 7.582 -11.703 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.536 6.937 -13.321 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.698 5.919 -12.125 1.00 0.00 H new ATOM 45 N PRO A 4 3.976 5.959 -9.625 1.00 0.00 N ATOM 46 CA PRO A 4 4.101 5.678 -8.205 1.00 0.00 C ATOM 47 C PRO A 4 3.518 6.819 -7.368 1.00 0.00 C ATOM 48 O PRO A 4 4.072 7.917 -7.336 1.00 0.00 O ATOM 49 CB PRO A 4 5.588 5.471 -7.973 1.00 0.00 C ATOM 50 CG PRO A 4 6.287 6.098 -9.169 1.00 0.00 C ATOM 51 CD PRO A 4 5.241 6.348 -10.243 1.00 0.00 C ATOM 0 HA PRO A 4 3.538 4.796 -7.900 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.908 5.941 -7.043 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.827 4.411 -7.892 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.770 7.032 -8.882 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.068 5.437 -9.544 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.228 7.395 -10.547 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.443 5.759 -11.137 1.00 0.00 H new ATOM 59 N PHE A 5 2.408 6.520 -6.710 1.00 0.00 N ATOM 60 CA PHE A 5 1.744 7.507 -5.874 1.00 0.00 C ATOM 61 C PHE A 5 0.677 6.852 -4.995 1.00 0.00 C ATOM 62 O PHE A 5 -0.459 7.319 -4.939 1.00 0.00 O ATOM 63 CB PHE A 5 1.068 8.507 -6.816 1.00 0.00 C ATOM 64 CG PHE A 5 1.999 9.608 -7.325 1.00 0.00 C ATOM 65 CD1 PHE A 5 2.758 10.318 -6.448 1.00 0.00 C ATOM 66 CD2 PHE A 5 2.068 9.879 -8.657 1.00 0.00 C ATOM 67 CE1 PHE A 5 3.623 11.340 -6.921 1.00 0.00 C ATOM 68 CE2 PHE A 5 2.933 10.902 -9.130 1.00 0.00 C ATOM 69 CZ PHE A 5 3.692 11.610 -8.252 1.00 0.00 C ATOM 0 H PHE A 5 1.951 5.608 -6.738 1.00 0.00 H new ATOM 0 HA PHE A 5 2.470 7.990 -5.219 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.659 7.967 -7.670 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.227 8.967 -6.298 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.703 10.104 -5.391 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.465 9.316 -9.354 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.226 11.903 -6.224 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.988 11.117 -10.187 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.350 12.387 -8.612 1.00 0.00 H new ATOM 79 N ASP A 6 1.081 5.780 -4.329 1.00 0.00 N ATOM 80 CA ASP A 6 0.175 5.057 -3.454 1.00 0.00 C ATOM 81 C ASP A 6 0.828 4.883 -2.081 1.00 0.00 C ATOM 82 O ASP A 6 1.137 3.763 -1.674 1.00 0.00 O ATOM 83 CB ASP A 6 -0.135 3.666 -4.011 1.00 0.00 C ATOM 84 CG ASP A 6 -0.208 3.582 -5.537 1.00 0.00 C ATOM 85 OD1 ASP A 6 0.821 3.520 -6.224 1.00 0.00 O ATOM 86 OD2 ASP A 6 -1.402 3.582 -6.025 1.00 0.00 O ATOM 0 H ASP A 6 2.024 5.395 -4.378 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.750 5.629 -3.378 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.629 2.972 -3.660 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.086 3.329 -3.598 1.00 0.00 H new ATOM 92 N VAL A 7 1.022 6.005 -1.405 1.00 0.00 N ATOM 93 CA VAL A 7 1.632 5.990 -0.088 1.00 0.00 C ATOM 94 C VAL A 7 0.727 6.733 0.898 1.00 0.00 C ATOM 95 O VAL A 7 1.001 7.877 1.255 1.00 0.00 O ATOM 96 CB VAL A 7 3.044 6.575 -0.159 1.00 0.00 C ATOM 97 CG1 VAL A 7 4.051 5.521 -0.627 1.00 0.00 C ATOM 98 CG2 VAL A 7 3.082 7.808 -1.063 1.00 0.00 C ATOM 0 H VAL A 7 0.767 6.932 -1.746 1.00 0.00 H new ATOM 0 HA VAL A 7 1.735 4.967 0.273 1.00 0.00 H new ATOM 0 HB VAL A 7 3.328 6.888 0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.047 5.962 -0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.054 4.685 0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.770 5.164 -1.618 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.097 8.204 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.768 7.531 -2.069 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.408 8.569 -0.669 1.00 0.00 H new ATOM 108 N GLY A 8 -0.332 6.051 1.309 1.00 0.00 N ATOM 109 CA GLY A 8 -1.278 6.631 2.246 1.00 0.00 C ATOM 110 C GLY A 8 -2.719 6.379 1.796 1.00 0.00 C ATOM 111 O GLY A 8 -3.544 7.291 1.802 1.00 0.00 O ATOM 0 H GLY A 8 -0.556 5.102 1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.123 6.204 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.102 7.703 2.330 1.00 0.00 H new ATOM 115 N ILE A 9 -2.978 5.135 1.418 1.00 0.00 N ATOM 116 CA ILE A 9 -4.305 4.752 0.966 1.00 0.00 C ATOM 117 C ILE A 9 -4.546 3.279 1.300 1.00 0.00 C ATOM 118 O ILE A 9 -3.854 2.401 0.789 1.00 0.00 O ATOM 119 CB ILE A 9 -4.483 5.083 -0.517 1.00 0.00 C ATOM 120 CG1 ILE A 9 -5.910 4.785 -0.978 1.00 0.00 C ATOM 121 CG2 ILE A 9 -3.442 4.355 -1.370 1.00 0.00 C ATOM 122 CD1 ILE A 9 -6.780 6.043 -0.917 1.00 0.00 C ATOM 0 H ILE A 9 -2.292 4.380 1.416 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.067 5.328 1.491 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.318 6.152 -0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.894 4.399 -1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.344 4.007 -0.350 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.591 4.608 -2.420 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.442 4.659 -1.062 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.551 3.279 -1.237 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.790 5.803 -1.250 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.814 6.413 0.108 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.356 6.810 -1.565 1.00 0.00 H new ATOM 134 N LYS A 10 -5.532 3.054 2.158 1.00 0.00 N ATOM 135 CA LYS A 10 -5.873 1.702 2.566 1.00 0.00 C ATOM 136 C LYS A 10 -6.514 0.964 1.389 1.00 0.00 C ATOM 137 O LYS A 10 -7.663 0.535 1.471 1.00 0.00 O ATOM 138 CB LYS A 10 -6.745 1.727 3.824 1.00 0.00 C ATOM 139 CG LYS A 10 -6.064 0.990 4.978 1.00 0.00 C ATOM 140 CD LYS A 10 -6.732 1.325 6.314 1.00 0.00 C ATOM 141 CE LYS A 10 -5.894 0.815 7.488 1.00 0.00 C ATOM 142 NZ LYS A 10 -4.802 1.765 7.796 1.00 0.00 N ATOM 0 H LYS A 10 -6.104 3.785 2.581 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.974 1.148 2.838 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.943 2.759 4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.709 1.265 3.612 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.109 -0.085 4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.009 1.263 5.016 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.864 2.404 6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.726 0.878 6.350 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.528 0.684 8.365 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.476 -0.163 7.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.243 1.404 8.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.188 1.870 6.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.207 2.690 8.047 1.00 0.00 H new ATOM 155 N LEU A 11 -5.740 0.838 0.320 1.00 0.00 N ATOM 156 CA LEU A 11 -6.218 0.160 -0.872 1.00 0.00 C ATOM 157 C LEU A 11 -7.676 0.547 -1.126 1.00 0.00 C ATOM 158 O LEU A 11 -8.592 -0.139 -0.675 1.00 0.00 O ATOM 159 CB LEU A 11 -5.994 -1.350 -0.755 1.00 0.00 C ATOM 160 CG LEU A 11 -4.924 -1.794 0.244 1.00 0.00 C ATOM 161 CD1 LEU A 11 -5.545 -2.120 1.604 1.00 0.00 C ATOM 162 CD2 LEU A 11 -4.109 -2.965 -0.309 1.00 0.00 C ATOM 0 H LEU A 11 -4.786 1.194 0.255 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.648 0.478 -1.745 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.939 -1.817 -0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.726 -1.735 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.234 -0.964 0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.763 -2.433 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.044 -1.235 1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.271 -2.925 1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.356 -3.261 0.421 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.771 -3.807 -0.508 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.619 -2.662 -1.234 1.00 0.00 H new ATOM 174 N SER A 12 -7.846 1.645 -1.847 1.00 0.00 N ATOM 175 CA SER A 12 -9.177 2.132 -2.166 1.00 0.00 C ATOM 176 C SER A 12 -9.151 2.899 -3.490 1.00 0.00 C ATOM 177 O SER A 12 -9.835 2.526 -4.441 1.00 0.00 O ATOM 178 CB SER A 12 -9.720 3.024 -1.046 1.00 0.00 C ATOM 179 OG SER A 12 -11.143 2.997 -0.986 1.00 0.00 O ATOM 0 H SER A 12 -7.084 2.211 -2.219 1.00 0.00 H new ATOM 0 HA SER A 12 -9.841 1.273 -2.264 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.310 2.696 -0.091 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.383 4.049 -1.203 1.00 0.00 H new ATOM 0 HG SER A 12 -11.451 3.577 -0.258 1.00 0.00 H new ATOM 185 N GLY A 13 -8.354 3.958 -3.508 1.00 0.00 N ATOM 186 CA GLY A 13 -8.229 4.779 -4.700 1.00 0.00 C ATOM 187 C GLY A 13 -6.775 5.195 -4.930 1.00 0.00 C ATOM 188 O GLY A 13 -6.406 6.341 -4.681 1.00 0.00 O ATOM 0 H GLY A 13 -7.789 4.266 -2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.594 4.227 -5.566 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.854 5.667 -4.601 1.00 0.00 H new ATOM 192 N ALA A 14 -5.988 4.239 -5.402 1.00 0.00 N ATOM 193 CA ALA A 14 -4.582 4.491 -5.669 1.00 0.00 C ATOM 194 C ALA A 14 -4.061 3.451 -6.662 1.00 0.00 C ATOM 195 O ALA A 14 -3.899 3.745 -7.845 1.00 0.00 O ATOM 196 CB ALA A 14 -3.802 4.482 -4.352 1.00 0.00 C ATOM 0 H ALA A 14 -6.297 3.289 -5.606 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.448 5.474 -6.121 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.747 4.671 -4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.191 5.259 -3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.911 3.510 -3.871 1.00 0.00 H new ATOM 202 N GLN A 15 -3.814 2.257 -6.145 1.00 0.00 N ATOM 203 CA GLN A 15 -3.316 1.171 -6.971 1.00 0.00 C ATOM 204 C GLN A 15 -3.629 -0.178 -6.323 1.00 0.00 C ATOM 205 O GLN A 15 -4.725 -0.711 -6.488 1.00 0.00 O ATOM 206 CB GLN A 15 -1.814 1.321 -7.227 1.00 0.00 C ATOM 207 CG GLN A 15 -1.272 0.133 -8.024 1.00 0.00 C ATOM 208 CD GLN A 15 -1.506 0.326 -9.523 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.453 -0.182 -10.100 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.593 1.088 -10.120 1.00 0.00 N ATOM 0 H GLN A 15 -3.950 2.018 -5.163 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.822 1.214 -7.935 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.625 2.246 -7.772 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.285 1.397 -6.277 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.206 0.017 -7.831 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.758 -0.784 -7.692 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.175 1.483 -9.578 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.662 1.277 -11.120 1.00 0.00 H new ATOM 219 N TYR A 16 -2.647 -0.692 -5.598 1.00 0.00 N ATOM 220 CA TYR A 16 -2.804 -1.970 -4.922 1.00 0.00 C ATOM 221 C TYR A 16 -1.493 -2.408 -4.267 1.00 0.00 C ATOM 222 O TYR A 16 -1.505 -3.072 -3.231 1.00 0.00 O ATOM 223 CB TYR A 16 -3.178 -2.978 -6.011 1.00 0.00 C ATOM 224 CG TYR A 16 -4.422 -3.809 -5.687 1.00 0.00 C ATOM 225 CD1 TYR A 16 -4.483 -4.529 -4.512 1.00 0.00 C ATOM 226 CD2 TYR A 16 -5.481 -3.837 -6.571 1.00 0.00 C ATOM 227 CE1 TYR A 16 -5.654 -5.311 -4.207 1.00 0.00 C ATOM 228 CE2 TYR A 16 -6.652 -4.620 -6.267 1.00 0.00 C ATOM 229 CZ TYR A 16 -6.680 -5.318 -5.100 1.00 0.00 C ATOM 230 OH TYR A 16 -7.785 -6.056 -4.812 1.00 0.00 O ATOM 0 H TYR A 16 -1.739 -0.247 -5.463 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.559 -1.901 -4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.344 -2.443 -6.946 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.336 -3.651 -6.174 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.653 -4.507 -3.821 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.432 -3.272 -7.490 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.716 -5.879 -3.290 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.488 -4.652 -6.950 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.437 -5.966 -5.538 1.00 0.00 H new ATOM 240 N GLN A 17 -0.394 -2.019 -4.896 1.00 0.00 N ATOM 241 CA GLN A 17 0.923 -2.363 -4.386 1.00 0.00 C ATOM 242 C GLN A 17 1.252 -1.519 -3.154 1.00 0.00 C ATOM 243 O GLN A 17 2.336 -1.641 -2.585 1.00 0.00 O ATOM 244 CB GLN A 17 1.990 -2.195 -5.469 1.00 0.00 C ATOM 245 CG GLN A 17 1.834 -3.253 -6.562 1.00 0.00 C ATOM 246 CD GLN A 17 2.948 -3.133 -7.605 1.00 0.00 C ATOM 247 OE1 GLN A 17 3.781 -2.243 -7.561 1.00 0.00 O ATOM 248 NE2 GLN A 17 2.916 -4.076 -8.542 1.00 0.00 N ATOM 0 H GLN A 17 -0.388 -1.469 -5.755 1.00 0.00 H new ATOM 0 HA GLN A 17 0.915 -3.412 -4.090 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.914 -1.200 -5.908 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.981 -2.272 -5.023 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.854 -4.247 -6.116 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.864 -3.140 -7.046 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.190 -4.793 -8.520 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.617 -4.083 -9.283 1.00 0.00 H new ATOM 257 N GLN A 18 0.298 -0.680 -2.777 1.00 0.00 N ATOM 258 CA GLN A 18 0.474 0.184 -1.624 1.00 0.00 C ATOM 259 C GLN A 18 0.624 -0.652 -0.352 1.00 0.00 C ATOM 260 O GLN A 18 -0.310 -0.758 0.441 1.00 0.00 O ATOM 261 CB GLN A 18 -0.689 1.172 -1.496 1.00 0.00 C ATOM 262 CG GLN A 18 -0.455 2.147 -0.339 1.00 0.00 C ATOM 263 CD GLN A 18 -1.289 1.757 0.883 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.064 0.814 0.864 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.088 2.533 1.944 1.00 0.00 N ATOM 0 H GLN A 18 -0.600 -0.581 -3.251 1.00 0.00 H new ATOM 0 HA GLN A 18 1.387 0.763 -1.765 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.803 1.727 -2.427 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.619 0.626 -1.334 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.602 2.156 -0.074 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.714 3.158 -0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.425 3.306 1.892 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.597 2.355 2.810 1.00 0.00 H new ATOM 274 N HIS A 19 1.809 -1.225 -0.196 1.00 0.00 N ATOM 275 CA HIS A 19 2.095 -2.049 0.967 1.00 0.00 C ATOM 276 C HIS A 19 3.399 -1.584 1.617 1.00 0.00 C ATOM 277 O HIS A 19 3.380 -0.804 2.568 1.00 0.00 O ATOM 278 CB HIS A 19 2.117 -3.532 0.589 1.00 0.00 C ATOM 279 CG HIS A 19 0.932 -4.313 1.105 1.00 0.00 C ATOM 280 ND1 HIS A 19 1.045 -5.594 1.618 1.00 0.00 N ATOM 281 CD2 HIS A 19 -0.389 -3.982 1.183 1.00 0.00 C ATOM 282 CE1 HIS A 19 -0.161 -6.006 1.983 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.047 -5.005 1.713 1.00 0.00 N ATOM 0 H HIS A 19 2.582 -1.135 -0.855 1.00 0.00 H new ATOM 0 HA HIS A 19 1.301 -1.933 1.704 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.152 -3.620 -0.497 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.032 -3.982 0.975 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.825 -3.046 0.867 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.400 -6.965 2.418 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.051 -5.037 1.890 1.00 0.00 H new ATOM 291 N GLY A 20 4.502 -2.083 1.079 1.00 0.00 N ATOM 292 CA GLY A 20 5.813 -1.728 1.594 1.00 0.00 C ATOM 293 C GLY A 20 6.893 -2.656 1.034 1.00 0.00 C ATOM 294 O GLY A 20 7.513 -3.413 1.779 1.00 0.00 O ATOM 0 H GLY A 20 4.515 -2.731 0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.044 -0.696 1.331 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.808 -1.786 2.682 1.00 0.00 H new ATOM 298 N ARG A 21 7.084 -2.566 -0.274 1.00 0.00 N ATOM 299 CA ARG A 21 8.078 -3.389 -0.943 1.00 0.00 C ATOM 300 C ARG A 21 9.291 -3.600 -0.035 1.00 0.00 C ATOM 301 O ARG A 21 9.899 -2.636 0.430 1.00 0.00 O ATOM 302 CB ARG A 21 8.536 -2.742 -2.252 1.00 0.00 C ATOM 303 CG ARG A 21 7.442 -2.827 -3.318 1.00 0.00 C ATOM 304 CD ARG A 21 7.887 -3.697 -4.495 1.00 0.00 C ATOM 305 NE ARG A 21 6.776 -3.847 -5.461 1.00 0.00 N ATOM 306 CZ ARG A 21 5.740 -4.696 -5.296 1.00 0.00 C ATOM 307 NH1 ARG A 21 5.662 -5.478 -4.198 1.00 0.00 N ATOM 308 NH2 ARG A 21 4.802 -4.749 -6.224 1.00 0.00 N ATOM 0 H ARG A 21 6.568 -1.936 -0.888 1.00 0.00 H new ATOM 0 HA ARG A 21 7.617 -4.351 -1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.795 -1.698 -2.075 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.438 -3.238 -2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.534 -3.240 -2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.198 -1.826 -3.673 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.749 -3.245 -4.986 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.202 -4.677 -4.135 1.00 0.00 H new ATOM 0 HE ARG A 21 6.794 -3.273 -6.304 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.390 -5.430 -3.485 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.875 -6.117 -4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.867 -4.154 -7.050 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.012 -5.385 -6.115 1.00 0.00 H new ATOM 321 N ALA A 22 9.607 -4.867 0.191 1.00 0.00 N ATOM 322 CA ALA A 22 10.736 -5.218 1.035 1.00 0.00 C ATOM 323 C ALA A 22 11.906 -4.280 0.730 1.00 0.00 C ATOM 324 O ALA A 22 12.431 -3.624 1.628 1.00 0.00 O ATOM 325 CB ALA A 22 11.096 -6.689 0.822 1.00 0.00 C ATOM 0 H ALA A 22 9.100 -5.663 -0.196 1.00 0.00 H new ATOM 0 HA ALA A 22 10.481 -5.095 2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.943 -6.952 1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.241 -7.314 1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.360 -6.851 -0.223 1.00 0.00 H new ATOM 331 N LEU A 23 12.281 -4.248 -0.541 1.00 0.00 N ATOM 332 CA LEU A 23 13.378 -3.403 -0.977 1.00 0.00 C ATOM 333 C LEU A 23 12.818 -2.090 -1.529 1.00 0.00 C ATOM 334 O LEU A 23 11.852 -2.096 -2.291 1.00 0.00 O ATOM 335 CB LEU A 23 14.274 -4.154 -1.964 1.00 0.00 C ATOM 336 CG LEU A 23 13.860 -4.080 -3.435 1.00 0.00 C ATOM 337 CD1 LEU A 23 14.312 -2.762 -4.067 1.00 0.00 C ATOM 338 CD2 LEU A 23 14.374 -5.294 -4.211 1.00 0.00 C ATOM 0 H LEU A 23 11.843 -4.795 -1.283 1.00 0.00 H new ATOM 0 HA LEU A 23 14.019 -3.146 -0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.288 -3.765 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.307 -5.203 -1.669 1.00 0.00 H new ATOM 0 HG LEU A 23 12.771 -4.104 -3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.005 -2.736 -5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.856 -1.928 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.397 -2.682 -4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.066 -5.216 -5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.462 -5.327 -4.156 1.00 0.00 H new ATOM 0 HD23 LEU A 23 13.961 -6.205 -3.777 1.00 0.00 H new HETATM 350 N NH2 A 224 13.449 -0.998 -1.125 1.00 0.00 N TER 353 NH2 A 224