USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 hydrogens (5 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 68:sc= 1.25 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.92) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.609 -7.667 1.493 1.00 0.00 C HETATM 2 O ACE A 0 1.703 -6.839 2.401 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.443 -8.652 1.454 1.00 0.00 C HETATM 0 H1 ACE A 0 -0.122 -8.511 0.532 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.827 -9.672 1.492 1.00 0.00 H new HETATM 0 H3 ACE A 0 -0.210 -8.477 2.309 1.00 0.00 H new ATOM 7 N LEU A 1 2.492 -7.764 0.507 1.00 0.00 N ATOM 8 CA LEU A 1 3.649 -6.878 0.441 1.00 0.00 C ATOM 9 C LEU A 1 3.203 -5.427 0.284 1.00 0.00 C ATOM 10 O LEU A 1 3.759 -4.526 0.912 1.00 0.00 O ATOM 11 CB LEU A 1 4.542 -7.267 -0.740 1.00 0.00 C ATOM 12 CG LEU A 1 5.195 -8.632 -0.479 1.00 0.00 C ATOM 13 CD1 LEU A 1 5.882 -9.110 -1.761 1.00 0.00 C ATOM 14 CD2 LEU A 1 6.231 -8.531 0.662 1.00 0.00 C ATOM 0 H LEU A 1 2.431 -8.442 -0.253 1.00 0.00 H new ATOM 0 HA LEU A 1 4.211 -6.978 1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.951 -7.307 -1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.311 -6.509 -0.890 1.00 0.00 H new ATOM 0 HG LEU A 1 4.425 -9.344 -0.181 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.348 -10.079 -1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.143 -9.203 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.644 -8.389 -2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 1 6.682 -9.509 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.007 -7.816 0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.736 -8.197 1.574 1.00 0.00 H new ATOM 26 N GLY A 2 2.194 -5.208 -0.554 1.00 0.00 N ATOM 27 CA GLY A 2 1.682 -3.866 -0.775 1.00 0.00 C ATOM 28 C GLY A 2 1.043 -3.336 0.491 1.00 0.00 C ATOM 29 O GLY A 2 1.224 -2.176 0.861 1.00 0.00 O ATOM 0 H GLY A 2 1.720 -5.938 -1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.492 -3.206 -1.086 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.951 -3.876 -1.583 1.00 0.00 H new ATOM 33 N LEU A 3 0.288 -4.199 1.152 1.00 0.00 N ATOM 34 CA LEU A 3 -0.382 -3.819 2.378 1.00 0.00 C ATOM 35 C LEU A 3 0.635 -3.494 3.467 1.00 0.00 C ATOM 36 O LEU A 3 0.455 -2.551 4.234 1.00 0.00 O ATOM 37 CB LEU A 3 -1.314 -4.939 2.845 1.00 0.00 C ATOM 38 CG LEU A 3 -2.469 -5.109 1.844 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.308 -6.325 2.250 1.00 0.00 C ATOM 40 CD2 LEU A 3 -3.355 -3.841 1.817 1.00 0.00 C ATOM 0 H LEU A 3 0.126 -5.163 0.859 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.976 -2.927 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.759 -5.873 2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.709 -4.707 3.834 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.059 -5.261 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.129 -6.452 1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.682 -7.217 2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.710 -6.172 3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.167 -3.980 1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.770 -3.666 2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.753 -2.983 1.519 1.00 0.00 H new ATOM 52 N LEU A 4 1.701 -4.286 3.534 1.00 0.00 N ATOM 53 CA LEU A 4 2.733 -4.068 4.541 1.00 0.00 C ATOM 54 C LEU A 4 3.377 -2.691 4.342 1.00 0.00 C ATOM 55 O LEU A 4 3.482 -1.900 5.278 1.00 0.00 O ATOM 56 CB LEU A 4 3.795 -5.180 4.424 1.00 0.00 C ATOM 57 CG LEU A 4 4.523 -5.414 5.766 1.00 0.00 C ATOM 58 CD1 LEU A 4 5.031 -4.088 6.341 1.00 0.00 C ATOM 59 CD2 LEU A 4 3.583 -6.091 6.785 1.00 0.00 C ATOM 0 H LEU A 4 1.872 -5.075 2.911 1.00 0.00 H new ATOM 0 HA LEU A 4 2.288 -4.099 5.536 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.319 -6.106 4.101 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.522 -4.911 3.657 1.00 0.00 H new ATOM 0 HG LEU A 4 5.373 -6.070 5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.541 -4.273 7.286 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.726 -3.629 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.188 -3.417 6.509 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.115 -6.247 7.723 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.717 -5.453 6.961 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.252 -7.052 6.392 1.00 0.00 H new ATOM 71 N SER A 5 3.788 -2.404 3.109 1.00 0.00 N ATOM 72 CA SER A 5 4.403 -1.116 2.800 1.00 0.00 C ATOM 73 C SER A 5 3.396 0.013 2.993 1.00 0.00 C ATOM 74 O SER A 5 3.703 1.046 3.587 1.00 0.00 O ATOM 75 CB SER A 5 4.909 -1.111 1.357 1.00 0.00 C ATOM 76 OG SER A 5 5.536 0.135 1.084 1.00 0.00 O ATOM 0 H SER A 5 3.708 -3.039 2.315 1.00 0.00 H new ATOM 0 HA SER A 5 5.243 -0.961 3.477 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.615 -1.928 1.204 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.080 -1.273 0.668 1.00 0.00 H new ATOM 0 HG SER A 5 5.863 0.141 0.160 1.00 0.00 H new ATOM 82 N TYR A 6 2.190 -0.203 2.484 1.00 0.00 N ATOM 83 CA TYR A 6 1.120 0.782 2.593 1.00 0.00 C ATOM 84 C TYR A 6 0.763 1.034 4.057 1.00 0.00 C ATOM 85 O TYR A 6 0.608 2.180 4.479 1.00 0.00 O ATOM 86 CB TYR A 6 -0.102 0.273 1.823 1.00 0.00 C ATOM 87 CG TYR A 6 -1.302 1.158 2.082 1.00 0.00 C ATOM 88 CD1 TYR A 6 -1.330 2.467 1.589 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.396 0.657 2.799 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.449 3.276 1.817 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.513 1.466 3.028 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.540 2.777 2.537 1.00 0.00 C ATOM 93 OH TYR A 6 -4.643 3.575 2.762 1.00 0.00 O ATOM 0 H TYR A 6 1.927 -1.055 1.989 1.00 0.00 H new ATOM 0 HA TYR A 6 1.454 1.728 2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.117 0.252 0.755 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.327 -0.751 2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.489 2.853 1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.377 -0.355 3.175 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.470 4.287 1.437 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.355 1.080 3.583 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.310 3.074 3.276 1.00 0.00 H new ATOM 103 N GLY A 7 0.631 -0.046 4.825 1.00 0.00 N ATOM 104 CA GLY A 7 0.292 0.057 6.246 1.00 0.00 C ATOM 105 C GLY A 7 1.534 -0.109 7.114 1.00 0.00 C ATOM 106 O GLY A 7 1.456 -0.606 8.237 1.00 0.00 O ATOM 0 H GLY A 7 0.753 -1.001 4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.169 1.024 6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.442 -0.706 6.505 1.00 0.00 H new ATOM 110 N ALA A 8 2.680 0.312 6.587 1.00 0.00 N ATOM 111 CA ALA A 8 3.933 0.205 7.326 1.00 0.00 C ATOM 112 C ALA A 8 3.868 1.040 8.602 1.00 0.00 C ATOM 113 O ALA A 8 4.392 0.644 9.643 1.00 0.00 O ATOM 114 CB ALA A 8 5.099 0.681 6.454 1.00 0.00 C ATOM 0 H ALA A 8 2.767 0.727 5.659 1.00 0.00 H new ATOM 0 HA ALA A 8 4.091 -0.839 7.595 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.030 0.597 7.014 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.158 0.064 5.557 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.939 1.721 6.169 1.00 0.00 H new ATOM 120 N GLY A 9 3.218 2.196 8.509 1.00 0.00 N ATOM 121 CA GLY A 9 3.078 3.088 9.658 1.00 0.00 C ATOM 122 C GLY A 9 1.833 3.954 9.511 1.00 0.00 C ATOM 123 O GLY A 9 0.736 3.555 9.903 1.00 0.00 O ATOM 0 H GLY A 9 2.781 2.538 7.653 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.015 2.502 10.575 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.961 3.721 9.744 1.00 0.00 H new ATOM 127 N VAL A 10 2.011 5.142 8.940 1.00 0.00 N ATOM 128 CA VAL A 10 0.896 6.063 8.738 1.00 0.00 C ATOM 129 C VAL A 10 0.279 6.479 10.074 1.00 0.00 C ATOM 130 O VAL A 10 -0.597 7.341 10.118 1.00 0.00 O ATOM 131 CB VAL A 10 -0.173 5.410 7.843 1.00 0.00 C ATOM 132 CG1 VAL A 10 -1.022 6.496 7.166 1.00 0.00 C ATOM 133 CG2 VAL A 10 0.510 4.559 6.758 1.00 0.00 C ATOM 0 H VAL A 10 2.912 5.489 8.610 1.00 0.00 H new ATOM 0 HA VAL A 10 1.278 6.958 8.246 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.812 4.778 8.460 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.776 6.027 6.534 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.512 7.102 7.928 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.381 7.131 6.555 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.249 4.098 6.126 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.153 5.194 6.149 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.110 3.781 7.230 1.00 0.00 H new ATOM 143 N ALA A 11 0.742 5.864 11.161 1.00 0.00 N ATOM 144 CA ALA A 11 0.225 6.181 12.492 1.00 0.00 C ATOM 145 C ALA A 11 -1.295 6.330 12.463 1.00 0.00 C ATOM 146 O ALA A 11 -1.889 6.915 13.369 1.00 0.00 O ATOM 147 CB ALA A 11 0.858 7.477 13.002 1.00 0.00 C ATOM 0 H ALA A 11 1.469 5.148 11.148 1.00 0.00 H new ATOM 0 HA ALA A 11 0.482 5.361 13.163 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.468 7.707 13.994 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.940 7.357 13.056 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.617 8.292 12.320 1.00 0.00 H new ATOM 153 N SER A 12 -1.917 5.801 11.410 1.00 0.00 N ATOM 154 CA SER A 12 -3.371 5.876 11.248 1.00 0.00 C ATOM 155 C SER A 12 -3.963 4.479 11.112 1.00 0.00 C ATOM 156 O SER A 12 -5.095 4.318 10.659 1.00 0.00 O ATOM 157 CB SER A 12 -3.710 6.694 10.002 1.00 0.00 C ATOM 158 OG SER A 12 -3.170 8.002 10.141 1.00 0.00 O ATOM 0 H SER A 12 -1.436 5.314 10.654 1.00 0.00 H new ATOM 0 HA SER A 12 -3.795 6.357 12.129 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.302 6.212 9.114 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.791 6.746 9.869 1.00 0.00 H new ATOM 0 HG SER A 12 -2.191 7.956 10.122 1.00 0.00 H new ATOM 164 N LEU A 13 -3.186 3.469 11.501 1.00 0.00 N ATOM 165 CA LEU A 13 -3.643 2.082 11.411 1.00 0.00 C ATOM 166 C LEU A 13 -3.027 1.225 12.530 1.00 0.00 C ATOM 167 O LEU A 13 -3.742 0.475 13.194 1.00 0.00 O ATOM 168 CB LEU A 13 -3.288 1.501 10.014 1.00 0.00 C ATOM 169 CG LEU A 13 -4.527 0.867 9.345 1.00 0.00 C ATOM 170 CD1 LEU A 13 -5.463 1.957 8.805 1.00 0.00 C ATOM 171 CD2 LEU A 13 -4.077 -0.031 8.187 1.00 0.00 C ATOM 0 H LEU A 13 -2.245 3.583 11.878 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.725 2.062 11.537 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.892 2.292 9.377 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.503 0.752 10.117 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.063 0.277 10.088 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.331 1.492 8.337 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.791 2.594 9.626 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.932 2.560 8.068 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.950 -0.479 7.714 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.533 0.565 7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.427 -0.818 8.569 1.00 0.00 H new ATOM 183 N PRO A 14 -1.733 1.301 12.750 1.00 0.00 N ATOM 184 CA PRO A 14 -1.059 0.488 13.810 1.00 0.00 C ATOM 185 C PRO A 14 -1.527 0.868 15.214 1.00 0.00 C ATOM 186 O PRO A 14 -2.028 0.029 15.961 1.00 0.00 O ATOM 187 CB PRO A 14 0.444 0.794 13.614 1.00 0.00 C ATOM 188 CG PRO A 14 0.546 1.400 12.250 1.00 0.00 C ATOM 189 CD PRO A 14 -0.763 2.152 12.041 1.00 0.00 C ATOM 0 HA PRO A 14 -1.290 -0.573 13.720 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.809 1.480 14.378 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.044 -0.113 13.688 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.401 2.073 12.182 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.684 0.632 11.489 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.724 3.158 12.458 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.009 2.254 10.984 1.00 0.00 H new ATOM 197 N LEU A 15 -1.359 2.140 15.565 1.00 0.00 N ATOM 198 CA LEU A 15 -1.764 2.624 16.879 1.00 0.00 C ATOM 199 C LEU A 15 -3.273 2.510 17.061 1.00 0.00 C ATOM 200 O LEU A 15 -3.751 2.131 18.129 1.00 0.00 O ATOM 201 CB LEU A 15 -1.335 4.083 17.056 1.00 0.00 C ATOM 202 CG LEU A 15 0.196 4.176 17.162 1.00 0.00 C ATOM 203 CD1 LEU A 15 0.611 5.651 17.092 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.688 3.560 18.490 1.00 0.00 C ATOM 0 H LEU A 15 -0.947 2.850 14.960 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.275 2.006 17.633 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.685 4.678 16.212 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.795 4.499 17.952 1.00 0.00 H new ATOM 0 HG LEU A 15 0.645 3.621 16.338 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.696 5.728 17.166 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.281 6.077 16.145 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.151 6.198 17.915 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.774 3.636 18.546 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.243 4.098 19.327 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.395 2.511 18.535 1.00 0.00 H new ATOM 216 N LEU A 16 -4.018 2.848 16.016 1.00 0.00 N ATOM 217 CA LEU A 16 -5.474 2.786 16.079 1.00 0.00 C ATOM 218 C LEU A 16 -5.940 1.353 16.320 1.00 0.00 C ATOM 219 O LEU A 16 -6.872 1.115 17.087 1.00 0.00 O ATOM 220 CB LEU A 16 -6.081 3.320 14.768 1.00 0.00 C ATOM 221 CG LEU A 16 -6.120 4.851 14.789 1.00 0.00 C ATOM 222 CD1 LEU A 16 -4.695 5.405 14.823 1.00 0.00 C ATOM 223 CD2 LEU A 16 -6.828 5.356 13.529 1.00 0.00 C ATOM 0 H LEU A 16 -3.643 3.165 15.122 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.811 3.406 16.910 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.491 2.975 13.919 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.088 2.925 14.638 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.659 5.186 15.676 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.728 6.494 14.838 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.186 5.045 15.717 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.153 5.071 13.938 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.858 6.446 13.540 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.286 5.017 12.646 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.845 4.966 13.502 1.00 0.00 H new ATOM 235 N ASN A 17 -5.293 0.402 15.654 1.00 0.00 N ATOM 236 CA ASN A 17 -5.664 -0.999 15.805 1.00 0.00 C ATOM 237 C ASN A 17 -5.456 -1.466 17.244 1.00 0.00 C ATOM 238 O ASN A 17 -6.304 -2.160 17.805 1.00 0.00 O ATOM 239 CB ASN A 17 -4.827 -1.863 14.861 1.00 0.00 C ATOM 240 CG ASN A 17 -5.267 -3.319 14.968 1.00 0.00 C ATOM 241 OD1 ASN A 17 -6.447 -3.596 15.177 1.00 0.00 O ATOM 242 ND2 ASN A 17 -4.385 -4.269 14.834 1.00 0.00 N ATOM 0 H ASN A 17 -4.519 0.573 15.012 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.720 -1.101 15.556 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.942 -1.513 13.835 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.770 -1.773 15.112 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.673 -5.245 14.902 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.407 -4.036 14.661 1.00 0.00 H new ATOM 249 N VAL A 18 -4.331 -1.081 17.839 1.00 0.00 N ATOM 250 CA VAL A 18 -4.042 -1.473 19.215 1.00 0.00 C ATOM 251 C VAL A 18 -5.060 -0.851 20.167 1.00 0.00 C ATOM 252 O VAL A 18 -5.620 -1.532 21.026 1.00 0.00 O ATOM 253 CB VAL A 18 -2.630 -1.027 19.604 1.00 0.00 C ATOM 254 CG1 VAL A 18 -2.389 -1.305 21.090 1.00 0.00 C ATOM 255 CG2 VAL A 18 -1.599 -1.793 18.769 1.00 0.00 C ATOM 0 H VAL A 18 -3.613 -0.506 17.398 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.106 -2.559 19.288 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.529 0.042 19.416 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.383 -0.986 21.361 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.117 -0.755 21.686 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.495 -2.373 21.282 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.595 -1.473 19.048 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.704 -2.862 18.953 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.764 -1.589 17.711 1.00 0.00 H new ATOM 265 N ILE A 19 -5.296 0.446 20.000 1.00 0.00 N ATOM 266 CA ILE A 19 -6.253 1.153 20.841 1.00 0.00 C ATOM 267 C ILE A 19 -7.659 0.617 20.597 1.00 0.00 C ATOM 268 O ILE A 19 -8.426 0.399 21.535 1.00 0.00 O ATOM 269 CB ILE A 19 -6.214 2.658 20.534 1.00 0.00 C ATOM 270 CG1 ILE A 19 -4.849 3.251 20.939 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.339 3.376 21.287 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.561 3.040 22.436 1.00 0.00 C ATOM 0 H ILE A 19 -4.841 1.025 19.295 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.985 0.994 21.886 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.355 2.800 19.463 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.060 2.787 20.347 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.833 4.317 20.712 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.304 4.442 21.063 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.302 2.971 20.975 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.213 3.226 22.359 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.591 3.471 22.684 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.336 3.527 23.028 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.551 1.973 22.658 1.00 0.00 H new ATOM 284 N ALA A 20 -7.987 0.410 19.325 1.00 0.00 N ATOM 285 CA ALA A 20 -9.303 -0.099 18.956 1.00 0.00 C ATOM 286 C ALA A 20 -9.385 -1.602 19.201 1.00 0.00 C ATOM 287 O ALA A 20 -10.477 -2.169 19.239 1.00 0.00 O ATOM 288 CB ALA A 20 -9.580 0.198 17.481 1.00 0.00 C ATOM 0 H ALA A 20 -7.364 0.586 18.537 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.052 0.397 19.573 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.564 -0.185 17.211 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.551 1.275 17.315 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.822 -0.284 16.864 1.00 0.00 H new HETATM 294 N NH2 A 21 -8.286 -2.285 19.372 1.00 0.00 N TER 297 NH2 A 21