USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 Single : A 1 THR N :NH3+ -167:sc=-0.00638 (180deg=-0.222) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc=-0.00143 X(o=-0.0014,f=-0.37) USER MOD Single : A 7 SER OG : rot 180:sc= -0.314 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 115:sc= 1.2 USER MOD Single : A 15 THR OG1 : rot 116:sc= 1.3 USER MOD Single : A 18 THR OG1 : rot 108:sc= 1.9 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.335 0.321 -0.635 1.00 45.53 N ATOM 2 CA THR A 1 2.967 0.981 -1.771 1.00 51.12 C ATOM 3 C THR A 1 2.306 0.571 -3.082 1.00 62.22 C ATOM 4 O THR A 1 2.197 1.371 -4.011 1.00 23.53 O ATOM 5 CB THR A 1 4.471 0.657 -1.844 1.00 40.00 C ATOM 6 OG1 THR A 1 4.991 0.444 -0.527 1.00 13.22 O ATOM 7 CG2 THR A 1 5.236 1.785 -2.520 1.00 55.21 C ATOM 0 H1 THR A 1 2.647 0.774 0.247 1.00 45.53 H new ATOM 0 H2 THR A 1 1.301 0.400 -0.718 1.00 45.53 H new ATOM 0 H3 THR A 1 2.605 -0.683 -0.623 1.00 45.53 H new ATOM 0 HA THR A 1 2.841 2.054 -1.623 1.00 51.12 H new ATOM 0 HB THR A 1 4.596 -0.250 -2.435 1.00 40.00 H new ATOM 0 HG1 THR A 1 5.947 0.237 -0.582 1.00 13.22 H new ATOM 0 HG21 THR A 1 6.296 1.533 -2.560 1.00 55.21 H new ATOM 0 HG22 THR A 1 4.858 1.925 -3.533 1.00 55.21 H new ATOM 0 HG23 THR A 1 5.103 2.706 -1.952 1.00 55.21 H new ATOM 15 N GLY A 2 1.865 -0.682 -3.151 1.00 43.20 N ATOM 16 CA GLY A 2 1.220 -1.176 -4.353 1.00 71.01 C ATOM 17 C GLY A 2 -0.098 -0.481 -4.631 1.00 52.12 C ATOM 18 O GLY A 2 -0.492 -0.322 -5.786 1.00 33.34 O ATOM 0 H GLY A 2 1.943 -1.363 -2.396 1.00 43.20 H new ATOM 0 HA2 GLY A 2 1.887 -1.036 -5.203 1.00 71.01 H new ATOM 0 HA3 GLY A 2 1.048 -2.248 -4.255 1.00 71.01 H new ATOM 22 N ASN A 3 -0.782 -0.067 -3.570 1.00 14.33 N ATOM 23 CA ASN A 3 -2.065 0.613 -3.705 1.00 54.41 C ATOM 24 C ASN A 3 -2.006 2.013 -3.100 1.00 30.41 C ATOM 25 O ASN A 3 -2.958 2.786 -3.202 1.00 53.14 O ATOM 26 CB ASN A 3 -3.171 -0.200 -3.029 1.00 71.14 C ATOM 27 CG ASN A 3 -3.386 -1.547 -3.693 1.00 50.31 C ATOM 28 OD1 ASN A 3 -2.529 -2.428 -3.625 1.00 75.33 O ATOM 29 ND2 ASN A 3 -4.534 -1.711 -4.340 1.00 13.15 N ATOM 0 H ASN A 3 -0.469 -0.190 -2.607 1.00 14.33 H new ATOM 0 HA ASN A 3 -2.288 0.705 -4.768 1.00 54.41 H new ATOM 0 HB2 ASN A 3 -2.917 -0.351 -1.980 1.00 71.14 H new ATOM 0 HB3 ASN A 3 -4.102 0.367 -3.053 1.00 71.14 H new ATOM 0 HD21 ASN A 3 -4.734 -2.595 -4.807 1.00 13.15 H new ATOM 0 HD22 ASN A 3 -5.215 -0.953 -4.370 1.00 13.15 H new ATOM 36 N VAL A 4 -0.880 2.331 -2.469 1.00 51.54 N ATOM 37 CA VAL A 4 -0.695 3.638 -1.849 1.00 62.10 C ATOM 38 C VAL A 4 0.076 4.579 -2.769 1.00 33.44 C ATOM 39 O VAL A 4 0.153 5.781 -2.520 1.00 50.03 O ATOM 40 CB VAL A 4 0.054 3.521 -0.508 1.00 13.30 C ATOM 41 CG1 VAL A 4 0.054 4.856 0.221 1.00 11.14 C ATOM 42 CG2 VAL A 4 -0.566 2.433 0.355 1.00 35.11 C ATOM 0 H VAL A 4 -0.083 1.702 -2.374 1.00 51.54 H new ATOM 0 HA VAL A 4 -1.689 4.046 -1.668 1.00 62.10 H new ATOM 0 HB VAL A 4 1.089 3.245 -0.712 1.00 13.30 H new ATOM 0 HG11 VAL A 4 0.587 4.754 1.166 1.00 11.14 H new ATOM 0 HG12 VAL A 4 0.548 5.607 -0.395 1.00 11.14 H new ATOM 0 HG13 VAL A 4 -0.973 5.164 0.415 1.00 11.14 H new ATOM 0 HG21 VAL A 4 -0.024 2.364 1.298 1.00 35.11 H new ATOM 0 HG22 VAL A 4 -1.610 2.676 0.553 1.00 35.11 H new ATOM 0 HG23 VAL A 4 -0.509 1.478 -0.167 1.00 35.11 H new ATOM 52 N GLY A 5 0.645 4.022 -3.834 1.00 31.15 N ATOM 53 CA GLY A 5 1.402 4.826 -4.775 1.00 61.42 C ATOM 54 C GLY A 5 0.774 4.848 -6.155 1.00 23.23 C ATOM 55 O GLY A 5 1.478 4.837 -7.166 1.00 0.54 O ATOM 0 H GLY A 5 0.595 3.029 -4.061 1.00 31.15 H new ATOM 0 HA2 GLY A 5 1.479 5.846 -4.398 1.00 61.42 H new ATOM 0 HA3 GLY A 5 2.417 4.436 -4.847 1.00 61.42 H new ATOM 59 N LEU A 6 -0.553 4.877 -6.198 1.00 71.43 N ATOM 60 CA LEU A 6 -1.277 4.899 -7.465 1.00 23.52 C ATOM 61 C LEU A 6 -1.038 6.210 -8.206 1.00 2.22 C ATOM 62 O LEU A 6 -1.016 6.245 -9.436 1.00 61.41 O ATOM 63 CB LEU A 6 -2.774 4.702 -7.223 1.00 32.33 C ATOM 64 CG LEU A 6 -3.668 4.760 -8.462 1.00 41.31 C ATOM 65 CD1 LEU A 6 -4.621 3.576 -8.489 1.00 61.54 C ATOM 66 CD2 LEU A 6 -4.441 6.070 -8.500 1.00 53.35 C ATOM 0 H LEU A 6 -1.150 4.886 -5.371 1.00 71.43 H new ATOM 0 HA LEU A 6 -0.905 4.081 -8.082 1.00 23.52 H new ATOM 0 HB2 LEU A 6 -2.919 3.736 -6.740 1.00 32.33 H new ATOM 0 HB3 LEU A 6 -3.111 5.464 -6.520 1.00 32.33 H new ATOM 0 HG LEU A 6 -3.034 4.709 -9.347 1.00 41.31 H new ATOM 0 HD11 LEU A 6 -5.249 3.635 -9.378 1.00 61.54 H new ATOM 0 HD12 LEU A 6 -4.049 2.649 -8.510 1.00 61.54 H new ATOM 0 HD13 LEU A 6 -5.250 3.595 -7.599 1.00 61.54 H new ATOM 0 HD21 LEU A 6 -5.072 6.094 -9.388 1.00 53.35 H new ATOM 0 HD22 LEU A 6 -5.064 6.151 -7.610 1.00 53.35 H new ATOM 0 HD23 LEU A 6 -3.741 6.905 -8.529 1.00 53.35 H new ATOM 78 N SER A 7 -0.857 7.287 -7.448 1.00 51.44 N ATOM 79 CA SER A 7 -0.621 8.602 -8.033 1.00 51.22 C ATOM 80 C SER A 7 0.867 8.826 -8.284 1.00 41.00 C ATOM 81 O SER A 7 1.306 9.052 -9.412 1.00 75.01 O ATOM 82 CB SER A 7 -1.165 9.698 -7.114 1.00 73.42 C ATOM 83 OG SER A 7 -1.654 9.150 -5.902 1.00 53.11 O ATOM 0 H SER A 7 -0.869 7.275 -6.428 1.00 51.44 H new ATOM 0 HA SER A 7 -1.144 8.646 -8.988 1.00 51.22 H new ATOM 0 HB2 SER A 7 -0.378 10.421 -6.899 1.00 73.42 H new ATOM 0 HB3 SER A 7 -1.964 10.239 -7.621 1.00 73.42 H new ATOM 0 HG SER A 7 -1.994 9.870 -5.331 1.00 53.11 H new ATOM 89 N PRO A 8 1.664 8.762 -7.207 1.00 11.00 N ATOM 90 CA PRO A 8 3.115 8.954 -7.283 1.00 42.25 C ATOM 91 C PRO A 8 3.816 7.800 -7.992 1.00 42.42 C ATOM 92 O PRO A 8 5.019 7.853 -8.245 1.00 51.55 O ATOM 93 CB PRO A 8 3.542 9.018 -5.815 1.00 4.41 C ATOM 94 CG PRO A 8 2.491 8.260 -5.081 1.00 71.21 C ATOM 95 CD PRO A 8 1.210 8.497 -5.832 1.00 34.53 C ATOM 0 HA PRO A 8 3.379 9.842 -7.857 1.00 42.25 H new ATOM 0 HB2 PRO A 8 4.526 8.572 -5.669 1.00 4.41 H new ATOM 0 HB3 PRO A 8 3.604 10.049 -5.465 1.00 4.41 H new ATOM 0 HG2 PRO A 8 2.731 7.197 -5.043 1.00 71.21 H new ATOM 0 HG3 PRO A 8 2.409 8.605 -4.050 1.00 71.21 H new ATOM 0 HD2 PRO A 8 0.551 7.630 -5.787 1.00 34.53 H new ATOM 0 HD3 PRO A 8 0.655 9.341 -5.423 1.00 34.53 H new ATOM 103 N GLY A 9 3.055 6.757 -8.311 1.00 4.34 N ATOM 104 CA GLY A 9 3.622 5.605 -8.988 1.00 15.43 C ATOM 105 C GLY A 9 3.174 5.504 -10.432 1.00 51.13 C ATOM 106 O GLY A 9 3.869 4.923 -11.266 1.00 63.24 O ATOM 0 H GLY A 9 2.057 6.689 -8.113 1.00 4.34 H new ATOM 0 HA2 GLY A 9 4.710 5.665 -8.951 1.00 15.43 H new ATOM 0 HA3 GLY A 9 3.335 4.697 -8.457 1.00 15.43 H new ATOM 110 N LEU A 10 2.009 6.069 -10.730 1.00 1.20 N ATOM 111 CA LEU A 10 1.468 6.039 -12.084 1.00 71.24 C ATOM 112 C LEU A 10 2.137 7.091 -12.962 1.00 44.41 C ATOM 113 O LEU A 10 2.450 6.837 -14.125 1.00 71.31 O ATOM 114 CB LEU A 10 -0.044 6.269 -12.056 1.00 31.12 C ATOM 115 CG LEU A 10 -0.731 6.384 -13.417 1.00 14.02 C ATOM 116 CD1 LEU A 10 -1.953 5.480 -13.476 1.00 63.33 C ATOM 117 CD2 LEU A 10 -1.121 7.828 -13.697 1.00 43.13 C ATOM 0 H LEU A 10 1.421 6.553 -10.052 1.00 1.20 H new ATOM 0 HA LEU A 10 1.672 5.056 -12.508 1.00 71.24 H new ATOM 0 HB2 LEU A 10 -0.506 5.449 -11.506 1.00 31.12 H new ATOM 0 HB3 LEU A 10 -0.242 7.181 -11.493 1.00 31.12 H new ATOM 0 HG LEU A 10 -0.028 6.062 -14.186 1.00 14.02 H new ATOM 0 HD11 LEU A 10 -2.429 5.575 -14.452 1.00 63.33 H new ATOM 0 HD12 LEU A 10 -1.648 4.445 -13.320 1.00 63.33 H new ATOM 0 HD13 LEU A 10 -2.659 5.771 -12.698 1.00 63.33 H new ATOM 0 HD21 LEU A 10 -1.609 7.891 -14.670 1.00 43.13 H new ATOM 0 HD22 LEU A 10 -1.806 8.176 -12.924 1.00 43.13 H new ATOM 0 HD23 LEU A 10 -0.228 8.453 -13.698 1.00 43.13 H new ATOM 129 N SER A 11 2.357 8.274 -12.396 1.00 55.02 N ATOM 130 CA SER A 11 2.988 9.366 -13.128 1.00 11.24 C ATOM 131 C SER A 11 4.499 9.171 -13.198 1.00 63.52 C ATOM 132 O SER A 11 5.174 9.750 -14.050 1.00 72.34 O ATOM 133 CB SER A 11 2.666 10.706 -12.463 1.00 41.22 C ATOM 134 OG SER A 11 3.401 11.761 -13.060 1.00 73.21 O ATOM 0 H SER A 11 2.108 8.500 -11.433 1.00 55.02 H new ATOM 0 HA SER A 11 2.592 9.367 -14.143 1.00 11.24 H new ATOM 0 HB2 SER A 11 1.598 10.910 -12.546 1.00 41.22 H new ATOM 0 HB3 SER A 11 2.898 10.653 -11.399 1.00 41.22 H new ATOM 0 HG SER A 11 3.177 12.607 -12.619 1.00 73.21 H new ATOM 140 N THR A 12 5.026 8.349 -12.295 1.00 43.22 N ATOM 141 CA THR A 12 6.457 8.077 -12.253 1.00 23.13 C ATOM 142 C THR A 12 6.827 6.931 -13.188 1.00 10.13 C ATOM 143 O THR A 12 7.976 6.809 -13.611 1.00 20.01 O ATOM 144 CB THR A 12 6.921 7.730 -10.825 1.00 60.34 C ATOM 145 OG1 THR A 12 6.690 8.840 -9.951 1.00 54.14 O ATOM 146 CG2 THR A 12 8.398 7.365 -10.810 1.00 32.21 C ATOM 0 H THR A 12 4.483 7.860 -11.583 1.00 43.22 H new ATOM 0 HA THR A 12 6.961 8.986 -12.580 1.00 23.13 H new ATOM 0 HB THR A 12 6.347 6.871 -10.479 1.00 60.34 H new ATOM 0 HG1 THR A 12 6.021 8.593 -9.279 1.00 54.14 H new ATOM 0 HG21 THR A 12 8.703 7.124 -9.792 1.00 32.21 H new ATOM 0 HG22 THR A 12 8.566 6.501 -11.453 1.00 32.21 H new ATOM 0 HG23 THR A 12 8.985 8.208 -11.174 1.00 32.21 H new ATOM 154 N ALA A 13 5.846 6.094 -13.507 1.00 35.21 N ATOM 155 CA ALA A 13 6.068 4.959 -14.395 1.00 13.25 C ATOM 156 C ALA A 13 5.778 5.332 -15.845 1.00 31.44 C ATOM 157 O ALA A 13 6.442 4.851 -16.764 1.00 54.23 O ATOM 158 CB ALA A 13 5.207 3.779 -13.968 1.00 52.34 C ATOM 0 H ALA A 13 4.889 6.180 -13.164 1.00 35.21 H new ATOM 0 HA ALA A 13 7.117 4.673 -14.324 1.00 13.25 H new ATOM 0 HB1 ALA A 13 5.383 2.939 -14.640 1.00 52.34 H new ATOM 0 HB2 ALA A 13 5.465 3.490 -12.949 1.00 52.34 H new ATOM 0 HB3 ALA A 13 4.155 4.062 -14.009 1.00 52.34 H new ATOM 164 N LEU A 14 4.783 6.189 -16.043 1.00 10.34 N ATOM 165 CA LEU A 14 4.404 6.626 -17.382 1.00 45.01 C ATOM 166 C LEU A 14 5.402 7.644 -17.925 1.00 41.11 C ATOM 167 O LEU A 14 5.392 7.968 -19.113 1.00 74.13 O ATOM 168 CB LEU A 14 3.000 7.231 -17.365 1.00 35.23 C ATOM 169 CG LEU A 14 1.916 6.432 -18.089 1.00 72.34 C ATOM 170 CD1 LEU A 14 2.271 6.261 -19.558 1.00 53.24 C ATOM 171 CD2 LEU A 14 1.719 5.077 -17.426 1.00 34.33 C ATOM 0 H LEU A 14 4.224 6.595 -15.293 1.00 10.34 H new ATOM 0 HA LEU A 14 4.409 5.754 -18.036 1.00 45.01 H new ATOM 0 HB2 LEU A 14 2.695 7.361 -16.327 1.00 35.23 H new ATOM 0 HB3 LEU A 14 3.049 8.225 -17.810 1.00 35.23 H new ATOM 0 HG LEU A 14 0.979 6.986 -18.024 1.00 72.34 H new ATOM 0 HD11 LEU A 14 1.488 5.690 -20.057 1.00 53.24 H new ATOM 0 HD12 LEU A 14 2.361 7.241 -20.027 1.00 53.24 H new ATOM 0 HD13 LEU A 14 3.219 5.729 -19.644 1.00 53.24 H new ATOM 0 HD21 LEU A 14 0.944 4.522 -17.955 1.00 34.33 H new ATOM 0 HD22 LEU A 14 2.653 4.516 -17.459 1.00 34.33 H new ATOM 0 HD23 LEU A 14 1.419 5.220 -16.388 1.00 34.33 H new ATOM 183 N THR A 15 6.266 8.145 -17.047 1.00 52.13 N ATOM 184 CA THR A 15 7.271 9.125 -17.438 1.00 51.41 C ATOM 185 C THR A 15 8.621 8.461 -17.682 1.00 40.04 C ATOM 186 O THR A 15 9.374 8.869 -18.565 1.00 41.44 O ATOM 187 CB THR A 15 7.436 10.219 -16.366 1.00 21.22 C ATOM 188 OG1 THR A 15 6.200 10.918 -16.185 1.00 33.15 O ATOM 189 CG2 THR A 15 8.528 11.202 -16.760 1.00 13.43 C ATOM 0 H THR A 15 6.289 7.888 -16.060 1.00 52.13 H new ATOM 0 HA THR A 15 6.922 9.583 -18.363 1.00 51.41 H new ATOM 0 HB THR A 15 7.722 9.739 -15.430 1.00 21.22 H new ATOM 0 HG1 THR A 15 5.871 10.770 -15.274 1.00 33.15 H new ATOM 0 HG21 THR A 15 8.626 11.965 -15.988 1.00 13.43 H new ATOM 0 HG22 THR A 15 9.474 10.671 -16.868 1.00 13.43 H new ATOM 0 HG23 THR A 15 8.267 11.675 -17.707 1.00 13.43 H new ATOM 197 N GLY A 16 8.921 7.433 -16.894 1.00 41.21 N ATOM 198 CA GLY A 16 10.181 6.728 -17.042 1.00 1.34 C ATOM 199 C GLY A 16 10.019 5.390 -17.735 1.00 10.02 C ATOM 200 O GLY A 16 11.005 4.727 -18.058 1.00 35.41 O ATOM 0 H GLY A 16 8.314 7.076 -16.156 1.00 41.21 H new ATOM 0 HA2 GLY A 16 10.875 7.347 -17.611 1.00 1.34 H new ATOM 0 HA3 GLY A 16 10.625 6.573 -16.059 1.00 1.34 H new ATOM 204 N PHE A 17 8.772 4.991 -17.963 1.00 21.21 N ATOM 205 CA PHE A 17 8.484 3.721 -18.620 1.00 0.21 C ATOM 206 C PHE A 17 9.603 3.343 -19.586 1.00 73.41 C ATOM 207 O PHE A 17 10.166 2.250 -19.506 1.00 53.20 O ATOM 208 CB PHE A 17 7.153 3.801 -19.370 1.00 14.24 C ATOM 209 CG PHE A 17 7.135 4.845 -20.450 1.00 34.24 C ATOM 210 CD1 PHE A 17 7.332 6.182 -20.143 1.00 21.50 C ATOM 211 CD2 PHE A 17 6.921 4.489 -21.772 1.00 12.15 C ATOM 212 CE1 PHE A 17 7.315 7.144 -21.135 1.00 22.21 C ATOM 213 CE2 PHE A 17 6.903 5.447 -22.768 1.00 3.01 C ATOM 214 CZ PHE A 17 7.102 6.776 -22.449 1.00 52.00 C ATOM 0 H PHE A 17 7.945 5.528 -17.703 1.00 21.21 H new ATOM 0 HA PHE A 17 8.415 2.950 -17.852 1.00 0.21 H new ATOM 0 HB2 PHE A 17 6.935 2.829 -19.812 1.00 14.24 H new ATOM 0 HB3 PHE A 17 6.356 4.013 -18.657 1.00 14.24 H new ATOM 0 HD1 PHE A 17 7.501 6.475 -19.117 1.00 21.50 H new ATOM 0 HD2 PHE A 17 6.766 3.451 -22.027 1.00 12.15 H new ATOM 0 HE1 PHE A 17 7.468 8.183 -20.883 1.00 22.21 H new ATOM 0 HE2 PHE A 17 6.734 5.157 -23.794 1.00 3.01 H new ATOM 0 HZ PHE A 17 7.091 7.526 -23.226 1.00 52.00 H new ATOM 224 N THR A 18 9.920 4.254 -20.501 1.00 22.32 N ATOM 225 CA THR A 18 10.970 4.016 -21.484 1.00 15.30 C ATOM 226 C THR A 18 12.124 4.995 -21.303 1.00 25.54 C ATOM 227 O THR A 18 13.211 4.797 -21.849 1.00 32.45 O ATOM 228 CB THR A 18 10.430 4.137 -22.922 1.00 1.53 C ATOM 229 OG1 THR A 18 9.243 3.350 -23.067 1.00 52.34 O ATOM 230 CG2 THR A 18 11.473 3.683 -23.931 1.00 62.42 C ATOM 0 H THR A 18 9.465 5.163 -20.582 1.00 22.32 H new ATOM 0 HA THR A 18 11.330 3.000 -21.323 1.00 15.30 H new ATOM 0 HB THR A 18 10.196 5.184 -23.112 1.00 1.53 H new ATOM 0 HG1 THR A 18 8.464 3.941 -23.129 1.00 52.34 H new ATOM 0 HG21 THR A 18 11.069 3.777 -24.939 1.00 62.42 H new ATOM 0 HG22 THR A 18 12.364 4.304 -23.837 1.00 62.42 H new ATOM 0 HG23 THR A 18 11.734 2.642 -23.741 1.00 62.42 H new ATOM 238 N LEU A 19 11.884 6.050 -20.532 1.00 62.15 N ATOM 239 CA LEU A 19 12.906 7.060 -20.278 1.00 73.20 C ATOM 240 C LEU A 19 13.843 6.617 -19.159 1.00 73.30 C ATOM 241 O LEU A 19 14.918 7.187 -18.972 1.00 55.45 O ATOM 242 CB LEU A 19 12.252 8.394 -19.913 1.00 62.12 C ATOM 243 CG LEU A 19 11.896 9.309 -21.085 1.00 11.40 C ATOM 244 CD1 LEU A 19 13.127 9.599 -21.929 1.00 50.34 C ATOM 245 CD2 LEU A 19 10.799 8.685 -21.935 1.00 13.21 C ATOM 0 H LEU A 19 10.991 6.228 -20.072 1.00 62.15 H new ATOM 0 HA LEU A 19 13.492 7.186 -21.188 1.00 73.20 H new ATOM 0 HB2 LEU A 19 11.342 8.188 -19.350 1.00 62.12 H new ATOM 0 HB3 LEU A 19 12.924 8.935 -19.247 1.00 62.12 H new ATOM 0 HG LEU A 19 11.525 10.252 -20.685 1.00 11.40 H new ATOM 0 HD11 LEU A 19 12.854 10.252 -22.758 1.00 50.34 H new ATOM 0 HD12 LEU A 19 13.882 10.089 -21.315 1.00 50.34 H new ATOM 0 HD13 LEU A 19 13.529 8.664 -22.320 1.00 50.34 H new ATOM 0 HD21 LEU A 19 10.559 9.350 -22.764 1.00 13.21 H new ATOM 0 HD22 LEU A 19 11.142 7.727 -22.326 1.00 13.21 H new ATOM 0 HD23 LEU A 19 9.909 8.530 -21.325 1.00 13.21 H new ATOM 257 N VAL A 20 13.429 5.594 -18.418 1.00 32.13 N ATOM 258 CA VAL A 20 14.232 5.071 -17.319 1.00 44.40 C ATOM 259 C VAL A 20 15.397 4.236 -17.839 1.00 11.02 C ATOM 260 O VAL A 20 16.561 4.484 -17.523 1.00 52.01 O ATOM 261 CB VAL A 20 13.384 4.212 -16.363 1.00 25.40 C ATOM 262 CG1 VAL A 20 14.277 3.316 -15.516 1.00 55.54 C ATOM 263 CG2 VAL A 20 12.513 5.095 -15.483 1.00 42.32 C ATOM 0 H VAL A 20 12.542 5.111 -18.559 1.00 32.13 H new ATOM 0 HA VAL A 20 14.620 5.931 -16.773 1.00 44.40 H new ATOM 0 HB VAL A 20 12.730 3.575 -16.959 1.00 25.40 H new ATOM 0 HG11 VAL A 20 13.660 2.716 -14.846 1.00 55.54 H new ATOM 0 HG12 VAL A 20 14.853 2.658 -16.166 1.00 55.54 H new ATOM 0 HG13 VAL A 20 14.958 3.932 -14.928 1.00 55.54 H new ATOM 0 HG21 VAL A 20 11.921 4.471 -14.814 1.00 42.32 H new ATOM 0 HG22 VAL A 20 13.146 5.759 -14.894 1.00 42.32 H new ATOM 0 HG23 VAL A 20 11.847 5.689 -16.109 1.00 42.32 H new ATOM 273 N PRO A 21 15.079 3.221 -18.656 1.00 53.21 N ATOM 274 CA PRO A 21 16.085 2.328 -19.238 1.00 40.44 C ATOM 275 C PRO A 21 16.946 3.029 -20.284 1.00 2.23 C ATOM 276 O PRO A 21 18.050 2.582 -20.594 1.00 5.00 O ATOM 277 CB PRO A 21 15.247 1.225 -19.889 1.00 14.22 C ATOM 278 CG PRO A 21 13.933 1.867 -20.175 1.00 60.15 C ATOM 279 CD PRO A 21 13.712 2.868 -19.075 1.00 20.50 C ATOM 0 HA PRO A 21 16.787 1.963 -18.489 1.00 40.44 H new ATOM 0 HB2 PRO A 21 15.716 0.858 -20.802 1.00 14.22 H new ATOM 0 HB3 PRO A 21 15.133 0.369 -19.224 1.00 14.22 H new ATOM 0 HG2 PRO A 21 13.941 2.354 -21.150 1.00 60.15 H new ATOM 0 HG3 PRO A 21 13.133 1.127 -20.195 1.00 60.15 H new ATOM 0 HD2 PRO A 21 13.162 3.740 -19.430 1.00 20.50 H new ATOM 0 HD3 PRO A 21 13.137 2.442 -18.253 1.00 20.50 H new ATOM 287 N VAL A 22 16.434 4.131 -20.824 1.00 24.33 N ATOM 288 CA VAL A 22 17.158 4.894 -21.833 1.00 53.53 C ATOM 289 C VAL A 22 17.838 6.112 -21.218 1.00 50.33 C ATOM 290 O VAL A 22 18.667 6.760 -21.856 1.00 63.22 O ATOM 291 CB VAL A 22 16.220 5.360 -22.963 1.00 63.24 C ATOM 292 CG1 VAL A 22 17.009 6.070 -24.053 1.00 12.42 C ATOM 293 CG2 VAL A 22 15.449 4.180 -23.535 1.00 63.23 C ATOM 0 H VAL A 22 15.521 4.515 -20.579 1.00 24.33 H new ATOM 0 HA VAL A 22 17.916 4.230 -22.249 1.00 53.53 H new ATOM 0 HB VAL A 22 15.502 6.067 -22.548 1.00 63.24 H new ATOM 0 HG11 VAL A 22 16.330 6.392 -24.843 1.00 12.42 H new ATOM 0 HG12 VAL A 22 17.512 6.940 -23.630 1.00 12.42 H new ATOM 0 HG13 VAL A 22 17.751 5.388 -24.468 1.00 12.42 H new ATOM 0 HG21 VAL A 22 14.791 4.527 -24.332 1.00 63.23 H new ATOM 0 HG22 VAL A 22 16.150 3.447 -23.936 1.00 63.23 H new ATOM 0 HG23 VAL A 22 14.853 3.719 -22.748 1.00 63.23 H new ATOM 303 N GLU A 23 17.481 6.418 -19.975 1.00 22.44 N ATOM 304 CA GLU A 23 18.058 7.559 -19.273 1.00 72.25 C ATOM 305 C GLU A 23 19.579 7.449 -19.214 1.00 34.11 C ATOM 306 O GLU A 23 20.277 8.446 -19.032 1.00 41.44 O ATOM 307 CB GLU A 23 17.487 7.657 -17.857 1.00 53.34 C ATOM 308 CG GLU A 23 18.539 7.921 -16.794 1.00 1.23 C ATOM 309 CD GLU A 23 17.935 8.175 -15.426 1.00 24.10 C ATOM 310 OE1 GLU A 23 17.144 7.329 -14.960 1.00 11.10 O ATOM 311 OE2 GLU A 23 18.255 9.220 -14.822 1.00 4.13 O ATOM 0 H GLU A 23 16.795 5.892 -19.433 1.00 22.44 H new ATOM 0 HA GLU A 23 17.798 8.462 -19.825 1.00 72.25 H new ATOM 0 HB2 GLU A 23 16.745 8.455 -17.828 1.00 53.34 H new ATOM 0 HB3 GLU A 23 16.967 6.729 -17.619 1.00 53.34 H new ATOM 0 HG2 GLU A 23 19.214 7.067 -16.736 1.00 1.23 H new ATOM 0 HG3 GLU A 23 19.139 8.782 -17.088 1.00 1.23 H new ATOM 318 N ASP A 24 20.084 6.230 -19.367 1.00 41.12 N ATOM 319 CA ASP A 24 21.522 5.988 -19.332 1.00 12.55 C ATOM 320 C ASP A 24 22.003 5.380 -20.645 1.00 24.01 C ATOM 321 O ASP A 24 23.203 5.195 -20.853 1.00 1.42 O ATOM 322 CB ASP A 24 21.876 5.063 -18.166 1.00 43.43 C ATOM 323 CG ASP A 24 23.350 5.117 -17.812 1.00 75.43 C ATOM 324 OD1 ASP A 24 24.079 5.920 -18.430 1.00 10.01 O ATOM 325 OD2 ASP A 24 23.773 4.354 -16.918 1.00 42.23 O ATOM 0 H ASP A 24 19.519 5.394 -19.516 1.00 41.12 H new ATOM 0 HA ASP A 24 22.024 6.945 -19.191 1.00 12.55 H new ATOM 0 HB2 ASP A 24 21.285 5.341 -17.293 1.00 43.43 H new ATOM 0 HB3 ASP A 24 21.604 4.039 -18.422 1.00 43.43 H new ATOM 330 N HIS A 25 21.060 5.069 -21.528 1.00 50.13 N ATOM 331 CA HIS A 25 21.388 4.481 -22.822 1.00 21.50 C ATOM 332 C HIS A 25 21.258 5.513 -23.937 1.00 44.43 C ATOM 333 O HIS A 25 20.819 6.640 -23.705 1.00 4.34 O ATOM 334 CB HIS A 25 20.477 3.286 -23.108 1.00 42.34 C ATOM 335 CG HIS A 25 20.958 2.423 -24.234 1.00 55.23 C ATOM 336 ND1 HIS A 25 20.700 2.703 -25.560 1.00 31.13 N ATOM 337 CD2 HIS A 25 21.685 1.282 -24.227 1.00 21.14 C ATOM 338 CE1 HIS A 25 21.247 1.770 -26.319 1.00 34.14 C ATOM 339 NE2 HIS A 25 21.851 0.896 -25.534 1.00 70.10 N ATOM 0 H HIS A 25 20.063 5.214 -21.371 1.00 50.13 H new ATOM 0 HA HIS A 25 22.423 4.140 -22.786 1.00 21.50 H new ATOM 0 HB2 HIS A 25 20.393 2.679 -22.206 1.00 42.34 H new ATOM 0 HB3 HIS A 25 19.476 3.650 -23.342 1.00 42.34 H new ATOM 0 HD2 HIS A 25 22.064 0.770 -23.355 1.00 21.14 H new ATOM 0 HE1 HIS A 25 21.207 1.729 -27.397 1.00 34.14 H new ATOM 0 HE2 HIS A 25 22.358 0.069 -25.848 1.00 70.10 H new TER 347 HIS A 25