USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 17 GLN : amide:sc= 0.665 K(o=3.1,f=-9.5!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -96:sc= 2.41 (180deg=0.171) USER MOD Single : A 1 HIS : no HD1:sc= -0.138 X(o=-0.14,f=-0.048) USER MOD Single : A 1 HIS N :NH3+ -173:sc= -0.119 (180deg=-0.385) USER MOD Single : A 5 THR OG1 : rot 88:sc= 0.817 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -91:sc= 0.863 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 25:sc= 0.757 USER MOD Single : A 28 LYS NZ :NH3+ -136:sc= -2.26! (180deg=-5.46!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -8.964 0.838 13.929 1.00 0.00 N ATOM 2 CA HIS A 1 -10.205 0.809 13.098 1.00 0.00 C ATOM 3 C HIS A 1 -11.303 1.610 13.802 1.00 0.00 C ATOM 4 O HIS A 1 -11.189 1.819 14.992 1.00 0.00 O ATOM 5 CB HIS A 1 -10.740 -0.673 12.894 1.00 0.00 C ATOM 6 CG HIS A 1 -9.682 -1.643 13.345 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.650 -2.195 14.507 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.569 -2.107 12.695 1.00 0.00 C ATOM 9 CE1 HIS A 1 -8.595 -2.948 14.587 1.00 0.00 C ATOM 10 NE2 HIS A 1 -7.896 -2.921 13.481 1.00 0.00 N ATOM 0 H1 HIS A 1 -8.183 0.398 13.402 1.00 0.00 H new ATOM 0 H2 HIS A 1 -8.719 1.824 14.152 1.00 0.00 H new ATOM 0 H3 HIS A 1 -9.125 0.313 14.812 1.00 0.00 H new ATOM 0 HA HIS A 1 -9.960 1.236 12.126 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -11.657 -0.824 13.464 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -10.985 -0.844 11.846 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.285 -1.844 11.687 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -8.327 -3.526 15.459 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -7.029 -3.417 13.275 1.00 0.00 H new ATOM 20 N ALA A 2 -12.285 2.026 13.057 1.00 0.00 N ATOM 21 CA ALA A 2 -13.448 2.813 13.605 1.00 0.00 C ATOM 22 C ALA A 2 -14.700 2.097 13.023 1.00 0.00 C ATOM 23 O ALA A 2 -15.115 1.072 13.521 1.00 0.00 O ATOM 24 CB ALA A 2 -13.247 4.282 13.116 1.00 0.00 C ATOM 0 H ALA A 2 -12.341 1.852 12.054 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.546 2.856 14.690 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -14.064 4.903 13.484 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -12.300 4.666 13.496 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.237 4.305 12.026 1.00 0.00 H new ATOM 30 N GLU A 3 -15.253 2.634 11.979 1.00 0.00 N ATOM 31 CA GLU A 3 -16.458 2.033 11.309 1.00 0.00 C ATOM 32 C GLU A 3 -15.722 1.324 10.134 1.00 0.00 C ATOM 33 O GLU A 3 -15.864 1.549 8.947 1.00 0.00 O ATOM 34 CB GLU A 3 -17.346 3.223 10.922 1.00 0.00 C ATOM 35 CG GLU A 3 -18.729 2.703 10.450 1.00 0.00 C ATOM 36 CD GLU A 3 -19.684 3.869 10.221 1.00 0.00 C ATOM 37 OE1 GLU A 3 -19.386 4.631 9.321 1.00 0.00 O ATOM 38 OE2 GLU A 3 -20.645 3.913 10.965 1.00 0.00 O ATOM 0 H GLU A 3 -14.917 3.492 11.540 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.118 1.349 11.842 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.468 3.892 11.774 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.873 3.801 10.128 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.615 2.131 9.529 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.144 2.025 11.196 1.00 0.00 H new ATOM 45 N GLY A 4 -14.889 0.426 10.594 1.00 0.00 N ATOM 46 CA GLY A 4 -14.013 -0.408 9.697 1.00 0.00 C ATOM 47 C GLY A 4 -14.207 -1.895 9.428 1.00 0.00 C ATOM 48 O GLY A 4 -15.258 -2.486 9.554 1.00 0.00 O ATOM 0 H GLY A 4 -14.772 0.226 11.587 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.033 0.078 8.722 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.000 -0.303 10.085 1.00 0.00 H new ATOM 52 N THR A 5 -13.076 -2.410 9.030 1.00 0.00 N ATOM 53 CA THR A 5 -12.773 -3.846 8.634 1.00 0.00 C ATOM 54 C THR A 5 -12.403 -3.712 7.156 1.00 0.00 C ATOM 55 O THR A 5 -11.649 -2.815 6.821 1.00 0.00 O ATOM 56 CB THR A 5 -14.008 -4.788 8.781 1.00 0.00 C ATOM 57 OG1 THR A 5 -14.235 -4.786 10.172 1.00 0.00 O ATOM 58 CG2 THR A 5 -13.615 -6.253 8.689 1.00 0.00 C ATOM 0 H THR A 5 -12.244 -1.825 8.952 1.00 0.00 H new ATOM 0 HA THR A 5 -12.001 -4.288 9.264 1.00 0.00 H new ATOM 0 HB THR A 5 -14.771 -4.480 8.067 1.00 0.00 H new ATOM 0 HG1 THR A 5 -14.832 -4.044 10.405 1.00 0.00 H new ATOM 0 HG21 THR A 5 -14.503 -6.875 8.796 1.00 0.00 H new ATOM 0 HG22 THR A 5 -13.152 -6.445 7.721 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.908 -6.491 9.484 1.00 0.00 H new ATOM 66 N PHE A 6 -12.885 -4.517 6.250 1.00 0.00 N ATOM 67 CA PHE A 6 -12.477 -4.321 4.807 1.00 0.00 C ATOM 68 C PHE A 6 -13.274 -3.193 4.125 1.00 0.00 C ATOM 69 O PHE A 6 -13.633 -3.230 2.969 1.00 0.00 O ATOM 70 CB PHE A 6 -12.697 -5.670 4.055 1.00 0.00 C ATOM 71 CG PHE A 6 -11.839 -6.799 4.632 1.00 0.00 C ATOM 72 CD1 PHE A 6 -10.507 -6.893 4.302 1.00 0.00 C ATOM 73 CD2 PHE A 6 -12.384 -7.732 5.488 1.00 0.00 C ATOM 74 CE1 PHE A 6 -9.724 -7.903 4.820 1.00 0.00 C ATOM 75 CE2 PHE A 6 -11.605 -8.746 6.010 1.00 0.00 C ATOM 76 CZ PHE A 6 -10.273 -8.830 5.674 1.00 0.00 C ATOM 0 H PHE A 6 -13.529 -5.288 6.427 1.00 0.00 H new ATOM 0 HA PHE A 6 -11.428 -4.025 4.774 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -13.749 -5.949 4.113 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -12.460 -5.539 2.999 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.070 -6.169 3.631 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -13.429 -7.670 5.753 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.679 -7.966 4.555 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.040 -9.472 6.681 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.661 -9.622 6.080 1.00 0.00 H new ATOM 86 N THR A 7 -13.519 -2.187 4.903 1.00 0.00 N ATOM 87 CA THR A 7 -14.275 -0.977 4.443 1.00 0.00 C ATOM 88 C THR A 7 -13.466 0.253 4.839 1.00 0.00 C ATOM 89 O THR A 7 -13.597 0.811 5.906 1.00 0.00 O ATOM 90 CB THR A 7 -15.694 -0.957 5.094 1.00 0.00 C ATOM 91 OG1 THR A 7 -16.139 0.368 4.888 1.00 0.00 O ATOM 92 CG2 THR A 7 -15.722 -1.067 6.608 1.00 0.00 C ATOM 0 H THR A 7 -13.219 -2.143 5.877 1.00 0.00 H new ATOM 0 HA THR A 7 -14.414 -0.991 3.362 1.00 0.00 H new ATOM 0 HB THR A 7 -16.256 -1.789 4.670 1.00 0.00 H new ATOM 0 HG1 THR A 7 -17.036 0.475 5.268 1.00 0.00 H new ATOM 0 HG21 THR A 7 -16.755 -1.043 6.955 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.258 -2.005 6.913 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.173 -0.232 7.044 1.00 0.00 H new ATOM 100 N SER A 8 -12.592 0.638 3.953 1.00 0.00 N ATOM 101 CA SER A 8 -11.698 1.839 4.177 1.00 0.00 C ATOM 102 C SER A 8 -10.552 1.572 5.178 1.00 0.00 C ATOM 103 O SER A 8 -9.400 1.791 4.865 1.00 0.00 O ATOM 104 CB SER A 8 -12.513 3.048 4.711 1.00 0.00 C ATOM 105 OG SER A 8 -11.561 4.101 4.577 1.00 0.00 O ATOM 0 H SER A 8 -12.447 0.169 3.059 1.00 0.00 H new ATOM 0 HA SER A 8 -11.266 2.056 3.200 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.413 3.229 4.124 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.829 2.907 5.745 1.00 0.00 H new ATOM 0 HG SER A 8 -11.958 4.942 4.886 1.00 0.00 H new ATOM 111 N ASP A 9 -10.895 1.080 6.342 1.00 0.00 N ATOM 112 CA ASP A 9 -9.898 0.777 7.434 1.00 0.00 C ATOM 113 C ASP A 9 -8.680 0.028 6.823 1.00 0.00 C ATOM 114 O ASP A 9 -7.565 0.514 6.752 1.00 0.00 O ATOM 115 CB ASP A 9 -10.754 -0.012 8.474 1.00 0.00 C ATOM 116 CG ASP A 9 -10.446 0.481 9.863 1.00 0.00 C ATOM 117 OD1 ASP A 9 -9.359 0.208 10.328 1.00 0.00 O ATOM 118 OD2 ASP A 9 -11.316 1.118 10.432 1.00 0.00 O ATOM 0 H ASP A 9 -11.859 0.866 6.596 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.435 1.633 7.924 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.815 0.117 8.259 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.541 -1.078 8.401 1.00 0.00 H new ATOM 123 N VAL A 10 -8.962 -1.172 6.398 1.00 0.00 N ATOM 124 CA VAL A 10 -7.931 -2.060 5.751 1.00 0.00 C ATOM 125 C VAL A 10 -6.944 -1.255 4.852 1.00 0.00 C ATOM 126 O VAL A 10 -5.734 -1.378 4.917 1.00 0.00 O ATOM 127 CB VAL A 10 -8.779 -3.124 4.988 1.00 0.00 C ATOM 128 CG1 VAL A 10 -7.952 -3.813 3.889 1.00 0.00 C ATOM 129 CG2 VAL A 10 -9.077 -4.225 6.023 1.00 0.00 C ATOM 0 H VAL A 10 -9.888 -1.593 6.471 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.262 -2.537 6.467 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.656 -2.649 4.547 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.571 -4.549 3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.605 -3.068 3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.093 -4.311 4.338 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.672 -5.011 5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.140 -4.647 6.386 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.631 -3.798 6.859 1.00 0.00 H new ATOM 139 N SER A 11 -7.532 -0.427 4.031 1.00 0.00 N ATOM 140 CA SER A 11 -6.732 0.437 3.084 1.00 0.00 C ATOM 141 C SER A 11 -5.882 1.400 3.924 1.00 0.00 C ATOM 142 O SER A 11 -4.671 1.396 3.837 1.00 0.00 O ATOM 143 CB SER A 11 -7.671 1.247 2.190 1.00 0.00 C ATOM 144 OG SER A 11 -6.798 1.645 1.145 1.00 0.00 O ATOM 0 H SER A 11 -8.543 -0.304 3.968 1.00 0.00 H new ATOM 0 HA SER A 11 -6.101 -0.189 2.454 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.504 0.648 1.822 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.099 2.102 2.714 1.00 0.00 H new ATOM 0 HG SER A 11 -6.397 2.512 1.366 1.00 0.00 H new ATOM 150 N SER A 12 -6.543 2.191 4.730 1.00 0.00 N ATOM 151 CA SER A 12 -5.824 3.182 5.619 1.00 0.00 C ATOM 152 C SER A 12 -4.580 2.531 6.243 1.00 0.00 C ATOM 153 O SER A 12 -3.504 3.098 6.253 1.00 0.00 O ATOM 154 CB SER A 12 -6.752 3.655 6.739 1.00 0.00 C ATOM 155 OG SER A 12 -5.948 4.585 7.472 1.00 0.00 O ATOM 0 H SER A 12 -7.559 2.200 4.818 1.00 0.00 H new ATOM 0 HA SER A 12 -5.523 4.034 5.009 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.651 4.127 6.342 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.078 2.826 7.366 1.00 0.00 H new ATOM 0 HG SER A 12 -6.467 4.947 8.220 1.00 0.00 H new ATOM 161 N TYR A 13 -4.752 1.344 6.774 1.00 0.00 N ATOM 162 CA TYR A 13 -3.576 0.634 7.391 1.00 0.00 C ATOM 163 C TYR A 13 -2.445 0.612 6.337 1.00 0.00 C ATOM 164 O TYR A 13 -1.360 1.104 6.562 1.00 0.00 O ATOM 165 CB TYR A 13 -3.973 -0.828 7.786 1.00 0.00 C ATOM 166 CG TYR A 13 -2.700 -1.567 8.276 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.764 -2.061 7.379 1.00 0.00 C ATOM 168 CD2 TYR A 13 -2.456 -1.733 9.623 1.00 0.00 C ATOM 169 CE1 TYR A 13 -0.614 -2.699 7.819 1.00 0.00 C ATOM 170 CE2 TYR A 13 -1.302 -2.374 10.053 1.00 0.00 C ATOM 171 CZ TYR A 13 -0.381 -2.856 9.156 1.00 0.00 C ATOM 172 OH TYR A 13 0.755 -3.480 9.615 1.00 0.00 O ATOM 0 H TYR A 13 -5.638 0.839 6.809 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.249 1.148 8.295 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.730 -0.816 8.570 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.407 -1.347 6.931 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.934 -1.947 6.319 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.166 -1.362 10.347 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.101 -3.074 7.101 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.126 -2.496 11.112 1.00 0.00 H new ATOM 0 HH TYR A 13 1.464 -3.404 8.943 1.00 0.00 H new ATOM 182 N LEU A 14 -2.742 0.032 5.205 1.00 0.00 N ATOM 183 CA LEU A 14 -1.737 -0.054 4.090 1.00 0.00 C ATOM 184 C LEU A 14 -1.102 1.359 3.910 1.00 0.00 C ATOM 185 O LEU A 14 0.098 1.529 4.017 1.00 0.00 O ATOM 186 CB LEU A 14 -2.543 -0.573 2.857 1.00 0.00 C ATOM 187 CG LEU A 14 -1.634 -1.074 1.719 1.00 0.00 C ATOM 188 CD1 LEU A 14 -2.522 -1.852 0.745 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.093 0.119 0.927 1.00 0.00 C ATOM 0 H LEU A 14 -3.646 -0.392 4.997 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.902 -0.732 4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.201 -1.382 3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.180 0.228 2.482 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.819 -1.669 2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.916 -2.226 -0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.985 -2.691 1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.298 -1.194 0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.450 -0.239 0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.925 0.682 0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.518 0.765 1.590 1.00 0.00 H new ATOM 201 N GLU A 15 -1.934 2.326 3.653 1.00 0.00 N ATOM 202 CA GLU A 15 -1.489 3.755 3.459 1.00 0.00 C ATOM 203 C GLU A 15 -0.452 4.213 4.526 1.00 0.00 C ATOM 204 O GLU A 15 0.627 4.693 4.233 1.00 0.00 O ATOM 205 CB GLU A 15 -2.755 4.626 3.512 1.00 0.00 C ATOM 206 CG GLU A 15 -3.704 4.293 2.315 1.00 0.00 C ATOM 207 CD GLU A 15 -5.100 4.851 2.544 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.185 6.022 2.853 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.996 4.045 2.387 1.00 0.00 O ATOM 0 H GLU A 15 -2.941 2.191 3.564 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.978 3.852 2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.278 4.460 4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.479 5.680 3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.291 4.707 1.395 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.759 3.213 2.182 1.00 0.00 H new ATOM 216 N GLY A 16 -0.830 4.033 5.764 1.00 0.00 N ATOM 217 CA GLY A 16 0.041 4.420 6.939 1.00 0.00 C ATOM 218 C GLY A 16 1.156 3.433 7.296 1.00 0.00 C ATOM 219 O GLY A 16 2.086 3.799 7.992 1.00 0.00 O ATOM 0 H GLY A 16 -1.727 3.624 6.027 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.493 5.389 6.728 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.597 4.550 7.813 1.00 0.00 H new ATOM 223 N GLN A 17 1.057 2.219 6.845 1.00 0.00 N ATOM 224 CA GLN A 17 2.102 1.170 7.132 1.00 0.00 C ATOM 225 C GLN A 17 2.917 0.714 5.899 1.00 0.00 C ATOM 226 O GLN A 17 4.126 0.847 5.935 1.00 0.00 O ATOM 227 CB GLN A 17 1.395 -0.053 7.786 1.00 0.00 C ATOM 228 CG GLN A 17 1.808 -0.201 9.293 1.00 0.00 C ATOM 229 CD GLN A 17 3.318 -0.204 9.488 1.00 0.00 C ATOM 230 OE1 GLN A 17 3.928 0.816 9.749 1.00 0.00 O ATOM 231 NE2 GLN A 17 3.969 -1.296 9.369 1.00 0.00 N ATOM 0 H GLN A 17 0.279 1.889 6.273 1.00 0.00 H new ATOM 0 HA GLN A 17 2.833 1.624 7.801 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.314 0.064 7.711 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.655 -0.961 7.243 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.373 0.617 9.867 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.392 -1.127 9.691 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.477 -2.162 9.151 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.981 -1.302 9.492 1.00 0.00 H new ATOM 240 N ALA A 18 2.263 0.209 4.882 1.00 0.00 N ATOM 241 CA ALA A 18 2.942 -0.273 3.617 1.00 0.00 C ATOM 242 C ALA A 18 4.226 0.526 3.313 1.00 0.00 C ATOM 243 O ALA A 18 5.305 0.010 3.090 1.00 0.00 O ATOM 244 CB ALA A 18 1.905 -0.151 2.482 1.00 0.00 C ATOM 0 H ALA A 18 1.249 0.104 4.868 1.00 0.00 H new ATOM 0 HA ALA A 18 3.268 -1.307 3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.349 -0.488 1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.037 -0.768 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.595 0.889 2.383 1.00 0.00 H new ATOM 250 N ALA A 19 4.035 1.815 3.310 1.00 0.00 N ATOM 251 CA ALA A 19 5.153 2.772 3.048 1.00 0.00 C ATOM 252 C ALA A 19 6.392 2.338 3.890 1.00 0.00 C ATOM 253 O ALA A 19 7.465 2.089 3.379 1.00 0.00 O ATOM 254 CB ALA A 19 4.601 4.167 3.426 1.00 0.00 C ATOM 0 H ALA A 19 3.132 2.258 3.482 1.00 0.00 H new ATOM 0 HA ALA A 19 5.488 2.790 2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.371 4.920 3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.731 4.393 2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.312 4.171 4.477 1.00 0.00 H new ATOM 260 N LYS A 20 6.186 2.236 5.174 1.00 0.00 N ATOM 261 CA LYS A 20 7.285 1.830 6.112 1.00 0.00 C ATOM 262 C LYS A 20 7.726 0.386 5.799 1.00 0.00 C ATOM 263 O LYS A 20 8.891 0.116 5.586 1.00 0.00 O ATOM 264 CB LYS A 20 6.795 1.883 7.588 1.00 0.00 C ATOM 265 CG LYS A 20 6.089 3.202 7.930 1.00 0.00 C ATOM 266 CD LYS A 20 6.182 3.378 9.482 1.00 0.00 C ATOM 267 CE LYS A 20 5.130 4.350 9.979 1.00 0.00 C ATOM 268 NZ LYS A 20 3.872 3.560 10.047 1.00 0.00 N ATOM 0 H LYS A 20 5.290 2.419 5.625 1.00 0.00 H new ATOM 0 HA LYS A 20 8.117 2.521 5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.113 1.053 7.770 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.647 1.748 8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.564 4.038 7.417 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.049 3.179 7.606 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.051 2.412 9.970 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.174 3.740 9.752 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.396 4.752 10.956 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.026 5.198 9.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.323 3.706 9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.101 2.550 10.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.311 3.870 10.866 1.00 0.00 H new ATOM 282 N GLU A 21 6.767 -0.491 5.779 1.00 0.00 N ATOM 283 CA GLU A 21 7.004 -1.947 5.494 1.00 0.00 C ATOM 284 C GLU A 21 7.980 -2.135 4.292 1.00 0.00 C ATOM 285 O GLU A 21 8.907 -2.927 4.318 1.00 0.00 O ATOM 286 CB GLU A 21 5.574 -2.554 5.277 1.00 0.00 C ATOM 287 CG GLU A 21 4.739 -2.341 6.623 1.00 0.00 C ATOM 288 CD GLU A 21 3.267 -2.763 6.586 1.00 0.00 C ATOM 289 OE1 GLU A 21 2.647 -2.624 5.555 1.00 0.00 O ATOM 290 OE2 GLU A 21 2.813 -3.195 7.629 1.00 0.00 O ATOM 0 H GLU A 21 5.789 -0.258 5.954 1.00 0.00 H new ATOM 0 HA GLU A 21 7.506 -2.469 6.308 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.076 -2.067 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.643 -3.614 5.035 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.233 -2.894 7.422 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.785 -1.285 6.890 1.00 0.00 H new ATOM 297 N PHE A 22 7.771 -1.372 3.253 1.00 0.00 N ATOM 298 CA PHE A 22 8.632 -1.455 2.036 1.00 0.00 C ATOM 299 C PHE A 22 9.934 -0.679 2.327 1.00 0.00 C ATOM 300 O PHE A 22 11.017 -1.169 2.062 1.00 0.00 O ATOM 301 CB PHE A 22 7.832 -0.846 0.870 1.00 0.00 C ATOM 302 CG PHE A 22 8.665 -1.080 -0.385 1.00 0.00 C ATOM 303 CD1 PHE A 22 9.642 -0.187 -0.767 1.00 0.00 C ATOM 304 CD2 PHE A 22 8.457 -2.216 -1.130 1.00 0.00 C ATOM 305 CE1 PHE A 22 10.408 -0.431 -1.887 1.00 0.00 C ATOM 306 CE2 PHE A 22 9.216 -2.464 -2.247 1.00 0.00 C ATOM 307 CZ PHE A 22 10.191 -1.573 -2.623 1.00 0.00 C ATOM 0 H PHE A 22 7.024 -0.680 3.195 1.00 0.00 H new ATOM 0 HA PHE A 22 8.903 -2.477 1.772 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.853 -1.318 0.781 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.660 0.218 1.030 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.809 0.708 -0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.691 -2.918 -0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 22 11.174 0.270 -2.185 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.047 -3.358 -2.829 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.790 -1.770 -3.500 1.00 0.00 H new ATOM 317 N ILE A 23 9.830 0.516 2.854 1.00 0.00 N ATOM 318 CA ILE A 23 11.082 1.290 3.162 1.00 0.00 C ATOM 319 C ILE A 23 12.090 0.346 3.872 1.00 0.00 C ATOM 320 O ILE A 23 13.266 0.284 3.551 1.00 0.00 O ATOM 321 CB ILE A 23 10.688 2.522 4.046 1.00 0.00 C ATOM 322 CG1 ILE A 23 10.061 3.597 3.123 1.00 0.00 C ATOM 323 CG2 ILE A 23 11.950 3.122 4.722 1.00 0.00 C ATOM 324 CD1 ILE A 23 9.438 4.742 3.963 1.00 0.00 C ATOM 0 H ILE A 23 8.954 0.985 3.082 1.00 0.00 H new ATOM 0 HA ILE A 23 11.564 1.662 2.258 1.00 0.00 H new ATOM 0 HB ILE A 23 9.985 2.209 4.818 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.823 4.001 2.456 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.296 3.142 2.494 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.663 3.977 5.334 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.419 2.366 5.352 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.655 3.444 3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.003 5.487 3.297 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.661 4.337 4.611 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.212 5.208 4.573 1.00 0.00 H new ATOM 336 N ALA A 24 11.549 -0.358 4.835 1.00 0.00 N ATOM 337 CA ALA A 24 12.302 -1.352 5.660 1.00 0.00 C ATOM 338 C ALA A 24 12.890 -2.391 4.669 1.00 0.00 C ATOM 339 O ALA A 24 14.094 -2.521 4.588 1.00 0.00 O ATOM 340 CB ALA A 24 11.274 -1.945 6.654 1.00 0.00 C ATOM 0 H ALA A 24 10.566 -0.278 5.094 1.00 0.00 H new ATOM 0 HA ALA A 24 13.132 -0.944 6.237 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.765 -2.682 7.289 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.865 -1.147 7.274 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.467 -2.424 6.100 1.00 0.00 H new ATOM 346 N TRP A 25 12.025 -3.082 3.970 1.00 0.00 N ATOM 347 CA TRP A 25 12.416 -4.126 2.945 1.00 0.00 C ATOM 348 C TRP A 25 13.783 -3.883 2.237 1.00 0.00 C ATOM 349 O TRP A 25 14.680 -4.702 2.209 1.00 0.00 O ATOM 350 CB TRP A 25 11.210 -4.176 1.921 1.00 0.00 C ATOM 351 CG TRP A 25 11.637 -4.104 0.444 1.00 0.00 C ATOM 352 CD1 TRP A 25 11.767 -2.985 -0.312 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.955 -5.156 -0.309 1.00 0.00 C ATOM 354 NE1 TRP A 25 12.162 -3.464 -1.485 1.00 0.00 N ATOM 355 CE2 TRP A 25 12.305 -4.774 -1.586 1.00 0.00 C ATOM 356 CE3 TRP A 25 11.953 -6.475 0.073 1.00 0.00 C ATOM 357 CZ2 TRP A 25 12.668 -5.746 -2.511 1.00 0.00 C ATOM 358 CZ3 TRP A 25 12.314 -7.463 -0.842 1.00 0.00 C ATOM 359 CH2 TRP A 25 12.673 -7.097 -2.141 1.00 0.00 C ATOM 0 H TRP A 25 11.016 -2.966 4.066 1.00 0.00 H new ATOM 0 HA TRP A 25 12.584 -5.081 3.443 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.649 -5.097 2.081 1.00 0.00 H new ATOM 0 HB3 TRP A 25 10.533 -3.349 2.133 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.592 -1.958 -0.029 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.347 -2.847 -2.276 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.672 -6.746 1.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.946 -5.460 -3.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 12.316 -8.502 -0.549 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.954 -7.854 -2.859 1.00 0.00 H new ATOM 370 N LEU A 26 13.867 -2.707 1.695 1.00 0.00 N ATOM 371 CA LEU A 26 15.082 -2.241 0.947 1.00 0.00 C ATOM 372 C LEU A 26 16.349 -1.835 1.752 1.00 0.00 C ATOM 373 O LEU A 26 17.327 -1.385 1.186 1.00 0.00 O ATOM 374 CB LEU A 26 14.442 -1.136 0.041 1.00 0.00 C ATOM 375 CG LEU A 26 15.425 -0.177 -0.648 1.00 0.00 C ATOM 376 CD1 LEU A 26 14.724 0.389 -1.885 1.00 0.00 C ATOM 377 CD2 LEU A 26 15.623 1.027 0.273 1.00 0.00 C ATOM 0 H LEU A 26 13.118 -2.016 1.737 1.00 0.00 H new ATOM 0 HA LEU A 26 15.578 -3.049 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.844 -1.626 -0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.757 -0.546 0.650 1.00 0.00 H new ATOM 0 HG LEU A 26 16.358 -0.691 -0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.395 1.076 -2.401 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.455 -0.427 -2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.823 0.921 -1.581 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.318 1.728 -0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.665 1.520 0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.028 0.692 1.228 1.00 0.00 H new ATOM 389 N VAL A 27 16.274 -2.012 3.036 1.00 0.00 N ATOM 390 CA VAL A 27 17.319 -1.724 4.087 1.00 0.00 C ATOM 391 C VAL A 27 16.872 -0.339 4.527 1.00 0.00 C ATOM 392 O VAL A 27 17.537 0.644 4.304 1.00 0.00 O ATOM 393 CB VAL A 27 18.786 -1.705 3.485 1.00 0.00 C ATOM 394 CG1 VAL A 27 19.800 -1.427 4.607 1.00 0.00 C ATOM 395 CG2 VAL A 27 19.134 -3.098 2.939 1.00 0.00 C ATOM 0 H VAL A 27 15.426 -2.392 3.456 1.00 0.00 H new ATOM 0 HA VAL A 27 17.381 -2.466 4.883 1.00 0.00 H new ATOM 0 HB VAL A 27 18.826 -0.943 2.707 1.00 0.00 H new ATOM 0 HG11 VAL A 27 20.808 -1.414 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 27 19.583 -0.461 5.062 1.00 0.00 H new ATOM 0 HG13 VAL A 27 19.729 -2.209 5.363 1.00 0.00 H new ATOM 0 HG21 VAL A 27 20.142 -3.085 2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.082 -3.829 3.746 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.425 -3.370 2.158 1.00 0.00 H new ATOM 405 N LYS A 28 15.724 -0.293 5.140 1.00 0.00 N ATOM 406 CA LYS A 28 15.112 0.993 5.635 1.00 0.00 C ATOM 407 C LYS A 28 15.478 2.266 4.816 1.00 0.00 C ATOM 408 O LYS A 28 15.703 3.330 5.359 1.00 0.00 O ATOM 409 CB LYS A 28 15.508 1.115 7.173 1.00 0.00 C ATOM 410 CG LYS A 28 17.016 0.926 7.566 1.00 0.00 C ATOM 411 CD LYS A 28 17.863 2.246 7.478 1.00 0.00 C ATOM 412 CE LYS A 28 18.529 2.422 6.128 1.00 0.00 C ATOM 413 NZ LYS A 28 19.507 3.524 6.250 1.00 0.00 N ATOM 0 H LYS A 28 15.157 -1.119 5.330 1.00 0.00 H new ATOM 0 HA LYS A 28 14.032 0.943 5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.194 2.099 7.521 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.925 0.380 7.727 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.071 0.537 8.583 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.461 0.175 6.913 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.217 3.102 7.675 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.626 2.237 8.257 1.00 0.00 H new ATOM 0 HE2 LYS A 28 19.026 1.501 5.824 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.788 2.652 5.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 19.432 4.148 5.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 19.310 4.069 7.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 20.468 3.131 6.301 1.00 0.00 H new ATOM 427 N GLY A 29 15.523 2.103 3.509 1.00 0.00 N ATOM 428 CA GLY A 29 15.866 3.274 2.592 1.00 0.00 C ATOM 429 C GLY A 29 17.316 3.465 2.088 1.00 0.00 C ATOM 430 O GLY A 29 17.508 4.255 1.195 1.00 0.00 O ATOM 0 H GLY A 29 15.340 1.221 3.030 1.00 0.00 H new ATOM 0 HA2 GLY A 29 15.226 3.196 1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 29 15.581 4.188 3.114 1.00 0.00 H new ATOM 434 N ARG A 30 18.240 2.729 2.646 1.00 0.00 N ATOM 435 CA ARG A 30 19.739 2.721 2.369 1.00 0.00 C ATOM 436 C ARG A 30 20.426 3.030 3.719 1.00 0.00 C ATOM 437 O ARG A 30 20.813 2.075 4.367 1.00 0.00 O ATOM 438 CB ARG A 30 20.222 3.838 1.339 1.00 0.00 C ATOM 439 CG ARG A 30 19.995 3.530 -0.172 1.00 0.00 C ATOM 440 CD ARG A 30 20.724 2.240 -0.555 1.00 0.00 C ATOM 441 NE ARG A 30 19.634 1.373 -1.129 1.00 0.00 N ATOM 442 CZ ARG A 30 19.077 0.506 -0.404 1.00 0.00 C ATOM 443 NH1 ARG A 30 18.501 0.927 0.610 1.00 0.00 N ATOM 444 NH2 ARG A 30 19.107 -0.703 -0.695 1.00 0.00 N ATOM 445 OXT ARG A 30 20.539 4.184 4.093 1.00 0.00 O ATOM 0 H ARG A 30 17.995 2.051 3.368 1.00 0.00 H new ATOM 0 HA ARG A 30 19.991 1.754 1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.709 4.769 1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.287 4.011 1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 30 18.929 3.430 -0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.359 4.358 -0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.513 2.427 -1.284 1.00 0.00 H new ATOM 0 HD3 ARG A 30 21.194 1.773 0.311 1.00 0.00 H new ATOM 0 HE ARG A 30 19.348 1.487 -2.101 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.497 1.926 0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.031 0.275 1.238 1.00 0.00 H new ATOM 0 HH21 ARG A 30 19.591 -1.013 -1.538 1.00 0.00 H new ATOM 0 HH22 ARG A 30 18.648 -1.385 -0.091 1.00 0.00 H new TER 459 ARG A 30