USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 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 Set 1.1: A 1 ASN : amide:sc= -0.286 X(o=-0.29,f=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.023) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.377) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1B -16.205 -2.725 -0.323 1.00 0.00 C HETATM 2 O ACE A 1B -16.669 -2.328 -1.396 1.00 0.00 O HETATM 3 CH3 ACE A 1B -16.184 -4.216 0.006 1.00 0.00 C HETATM 0 H1 ACE A 1B -15.155 -4.539 0.163 1.00 0.00 H new HETATM 0 H2 ACE A 1B -16.763 -4.397 0.911 1.00 0.00 H new HETATM 0 H3 ACE A 1B -16.618 -4.777 -0.821 1.00 0.00 H new ATOM 7 N ASN A 1 -15.682 -1.917 0.614 1.00 0.00 N ATOM 8 CA ASN A 1 -15.601 -0.439 0.457 1.00 0.00 C ATOM 9 C ASN A 1 -14.316 -0.076 -0.342 1.00 0.00 C ATOM 10 O ASN A 1 -13.203 -0.371 0.102 1.00 0.00 O ATOM 11 CB ASN A 1 -15.647 0.216 1.866 1.00 0.00 C ATOM 12 CG ASN A 1 -15.805 1.750 1.857 1.00 0.00 C ATOM 13 OD1 ASN A 1 -16.858 2.282 1.507 1.00 0.00 O ATOM 14 ND2 ASN A 1 -14.776 2.488 2.243 1.00 0.00 N ATOM 0 H ASN A 1 -15.304 -2.258 1.498 1.00 0.00 H new ATOM 0 HA ASN A 1 -16.447 -0.053 -0.112 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -16.475 -0.218 2.427 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -14.732 -0.039 2.400 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -14.853 3.505 2.252 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -13.907 2.040 2.532 1.00 0.00 H new ATOM 21 N GLU A 2 -14.504 0.599 -1.494 1.00 0.00 N ATOM 22 CA GLU A 2 -13.408 1.038 -2.410 1.00 0.00 C ATOM 23 C GLU A 2 -12.217 1.826 -1.782 1.00 0.00 C ATOM 24 O GLU A 2 -11.063 1.559 -2.130 1.00 0.00 O ATOM 25 CB GLU A 2 -14.049 1.803 -3.615 1.00 0.00 C ATOM 26 CG GLU A 2 -13.274 1.757 -4.954 1.00 0.00 C ATOM 27 CD GLU A 2 -11.987 2.590 -5.017 1.00 0.00 C ATOM 28 OE1 GLU A 2 -11.968 3.818 -4.924 1.00 0.00 O ATOM 29 OE2 GLU A 2 -10.872 1.811 -5.187 1.00 0.00 O ATOM 0 H GLU A 2 -15.431 0.863 -1.828 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.911 0.122 -2.731 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.047 1.398 -3.784 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.173 2.847 -3.329 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.022 0.719 -5.169 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.940 2.094 -5.748 1.00 0.00 H new ATOM 37 N VAL A 3 -12.493 2.778 -0.871 1.00 0.00 N ATOM 38 CA VAL A 3 -11.453 3.574 -0.159 1.00 0.00 C ATOM 39 C VAL A 3 -10.603 2.665 0.784 1.00 0.00 C ATOM 40 O VAL A 3 -9.377 2.646 0.658 1.00 0.00 O ATOM 41 CB VAL A 3 -12.097 4.812 0.561 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.047 5.710 1.249 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.953 5.715 -0.360 1.00 0.00 C ATOM 0 H VAL A 3 -13.445 3.024 -0.601 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.752 3.982 -0.887 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.752 4.353 1.302 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.547 6.550 1.731 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.507 5.131 1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.344 6.084 0.504 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.359 6.545 0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.332 6.105 -1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.772 5.132 -0.782 1.00 0.00 H new ATOM 53 N SER A 4 -11.259 1.908 1.685 1.00 0.00 N ATOM 54 CA SER A 4 -10.580 0.960 2.617 1.00 0.00 C ATOM 55 C SER A 4 -9.652 -0.092 1.922 1.00 0.00 C ATOM 56 O SER A 4 -8.485 -0.215 2.306 1.00 0.00 O ATOM 57 CB SER A 4 -11.636 0.258 3.505 1.00 0.00 C ATOM 58 OG SER A 4 -12.368 1.193 4.292 1.00 0.00 O ATOM 0 H SER A 4 -12.273 1.930 1.794 1.00 0.00 H new ATOM 0 HA SER A 4 -9.909 1.565 3.227 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.325 -0.305 2.875 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.142 -0.460 4.159 1.00 0.00 H new ATOM 0 HG SER A 4 -13.027 0.716 4.839 1.00 0.00 H new ATOM 64 N GLU A 5 -10.164 -0.798 0.888 1.00 0.00 N ATOM 65 CA GLU A 5 -9.387 -1.819 0.121 1.00 0.00 C ATOM 66 C GLU A 5 -8.129 -1.282 -0.634 1.00 0.00 C ATOM 67 O GLU A 5 -7.056 -1.879 -0.517 1.00 0.00 O ATOM 68 CB GLU A 5 -10.327 -2.663 -0.796 1.00 0.00 C ATOM 69 CG GLU A 5 -11.055 -1.942 -1.950 1.00 0.00 C ATOM 70 CD GLU A 5 -12.175 -2.781 -2.572 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.345 -2.737 -2.194 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.721 -3.579 -3.591 1.00 0.00 O ATOM 0 H GLU A 5 -11.122 -0.683 0.557 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.958 -2.477 0.876 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.735 -3.470 -1.228 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.083 -3.126 -0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.473 -1.006 -1.579 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.331 -1.683 -2.723 1.00 0.00 H new ATOM 80 N ARG A 6 -8.263 -0.163 -1.374 1.00 0.00 N ATOM 81 CA ARG A 6 -7.143 0.464 -2.133 1.00 0.00 C ATOM 82 C ARG A 6 -6.042 1.116 -1.241 1.00 0.00 C ATOM 83 O ARG A 6 -4.864 0.950 -1.568 1.00 0.00 O ATOM 84 CB ARG A 6 -7.762 1.445 -3.172 1.00 0.00 C ATOM 85 CG ARG A 6 -6.805 1.938 -4.282 1.00 0.00 C ATOM 86 CD ARG A 6 -7.484 2.928 -5.252 1.00 0.00 C ATOM 87 NE ARG A 6 -6.533 3.404 -6.285 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.853 4.249 -7.285 1.00 0.00 C ATOM 89 NH1 ARG A 6 -8.070 4.761 -7.467 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.903 4.591 -8.136 1.00 0.00 N ATOM 0 H ARG A 6 -9.147 0.337 -1.467 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.590 -0.320 -2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.614 0.955 -3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.148 2.314 -2.639 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.940 2.418 -3.824 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.434 1.081 -4.844 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.335 2.445 -5.732 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.874 3.779 -4.693 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.571 3.069 -6.235 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.826 4.518 -6.827 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.245 5.396 -8.246 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.960 4.217 -8.025 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.112 5.229 -8.904 1.00 0.00 H new ATOM 103 N VAL A 7 -6.385 1.833 -0.141 1.00 0.00 N ATOM 104 CA VAL A 7 -5.383 2.442 0.795 1.00 0.00 C ATOM 105 C VAL A 7 -4.450 1.333 1.412 1.00 0.00 C ATOM 106 O VAL A 7 -3.233 1.529 1.450 1.00 0.00 O ATOM 107 CB VAL A 7 -6.115 3.350 1.847 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.193 3.871 2.973 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.790 4.591 1.208 1.00 0.00 C ATOM 0 H VAL A 7 -7.353 2.009 0.128 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.709 3.104 0.251 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.865 2.681 2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.771 4.490 3.659 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.769 3.026 3.516 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.388 4.465 2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.279 5.179 1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.035 5.201 0.712 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.531 4.266 0.478 1.00 0.00 H new ATOM 119 N HIS A 8 -5.021 0.187 1.861 1.00 0.00 N ATOM 120 CA HIS A 8 -4.284 -0.972 2.415 1.00 0.00 C ATOM 121 C HIS A 8 -3.192 -1.536 1.451 1.00 0.00 C ATOM 122 O HIS A 8 -2.039 -1.698 1.860 1.00 0.00 O ATOM 123 CB HIS A 8 -5.336 -2.071 2.738 1.00 0.00 C ATOM 124 CG HIS A 8 -4.883 -2.992 3.859 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.565 -3.197 5.056 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.738 -3.790 3.790 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.729 -4.135 5.614 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.613 -4.551 4.936 1.00 0.00 N ATOM 0 H HIS A 8 -6.031 0.042 1.847 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.745 -0.648 3.305 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.278 -1.598 3.017 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.529 -2.661 1.842 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.049 -3.809 2.959 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.952 -4.545 6.588 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.897 -5.227 5.201 1.00 0.00 H new ATOM 136 N VAL A 9 -3.574 -1.807 0.181 1.00 0.00 N ATOM 137 CA VAL A 9 -2.650 -2.327 -0.862 1.00 0.00 C ATOM 138 C VAL A 9 -1.546 -1.300 -1.305 1.00 0.00 C ATOM 139 O VAL A 9 -0.428 -1.725 -1.608 1.00 0.00 O ATOM 140 CB VAL A 9 -3.436 -2.988 -2.049 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.453 -4.074 -1.620 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.127 -2.039 -3.051 1.00 0.00 C ATOM 0 H VAL A 9 -4.529 -1.673 -0.152 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.073 -3.127 -0.399 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.603 -3.450 -2.579 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.950 -4.476 -2.503 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.930 -4.877 -1.100 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.196 -3.634 -0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.632 -2.625 -3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.857 -1.424 -2.525 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.380 -1.397 -3.518 1.00 0.00 H new ATOM 152 N TYR A 10 -1.847 0.023 -1.335 1.00 0.00 N ATOM 153 CA TYR A 10 -0.867 1.089 -1.688 1.00 0.00 C ATOM 154 C TYR A 10 0.244 1.280 -0.600 1.00 0.00 C ATOM 155 O TYR A 10 1.406 1.438 -0.975 1.00 0.00 O ATOM 156 CB TYR A 10 -1.640 2.414 -1.985 1.00 0.00 C ATOM 157 CG TYR A 10 -0.803 3.490 -2.704 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.668 3.468 -4.097 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.156 4.493 -1.971 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.101 4.432 -4.746 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.613 5.456 -2.621 1.00 0.00 C ATOM 162 CZ TYR A 10 0.742 5.425 -4.007 1.00 0.00 C ATOM 163 OH TYR A 10 1.501 6.373 -4.646 1.00 0.00 O ATOM 0 H TYR A 10 -2.775 0.384 -1.116 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.331 0.781 -2.585 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.513 2.182 -2.595 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.008 2.825 -1.045 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.163 2.699 -4.672 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.254 4.520 -0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.200 4.410 -5.821 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.109 6.227 -2.050 1.00 0.00 H new ATOM 0 HH TYR A 10 1.877 6.991 -3.985 1.00 0.00 H new ATOM 173 N HIS A 11 -0.099 1.281 0.710 1.00 0.00 N ATOM 174 CA HIS A 11 0.883 1.406 1.827 1.00 0.00 C ATOM 175 C HIS A 11 1.883 0.211 1.936 1.00 0.00 C ATOM 176 O HIS A 11 3.058 0.455 2.228 1.00 0.00 O ATOM 177 CB HIS A 11 0.130 1.657 3.162 1.00 0.00 C ATOM 178 CG HIS A 11 -0.267 3.117 3.401 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.155 3.857 4.504 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.152 3.876 2.611 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.533 5.022 4.263 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.333 5.131 3.159 1.00 0.00 N ATOM 0 H HIS A 11 -1.064 1.195 1.028 1.00 0.00 H new ATOM 0 HA HIS A 11 1.512 2.267 1.600 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.769 1.041 3.179 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.759 1.325 3.988 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.623 3.526 1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.442 5.853 4.947 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.900 5.914 2.834 1.00 0.00 H new ATOM 190 N ILE A 12 1.442 -1.052 1.717 1.00 0.00 N ATOM 191 CA ILE A 12 2.334 -2.259 1.740 1.00 0.00 C ATOM 192 C ILE A 12 3.401 -2.131 0.588 1.00 0.00 C ATOM 193 O ILE A 12 4.593 -2.297 0.858 1.00 0.00 O ATOM 194 CB ILE A 12 1.499 -3.594 1.725 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.586 -3.741 2.983 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.396 -4.855 1.593 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.454 -4.872 2.929 1.00 0.00 C ATOM 0 H ILE A 12 0.466 -1.272 1.520 1.00 0.00 H new ATOM 0 HA ILE A 12 2.888 -2.306 2.677 1.00 0.00 H new ATOM 0 HB ILE A 12 0.866 -3.523 0.841 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.223 -3.900 3.853 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.062 -2.798 3.140 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.770 -5.748 1.588 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.962 -4.803 0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.086 -4.901 2.436 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.031 -4.880 3.854 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.124 -4.710 2.085 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.055 -5.829 2.810 1.00 0.00 H new ATOM 209 N LEU A 13 2.974 -1.825 -0.661 1.00 0.00 N ATOM 210 CA LEU A 13 3.884 -1.621 -1.823 1.00 0.00 C ATOM 211 C LEU A 13 4.854 -0.405 -1.634 1.00 0.00 C ATOM 212 O LEU A 13 6.043 -0.566 -1.914 1.00 0.00 O ATOM 213 CB LEU A 13 3.047 -1.459 -3.133 1.00 0.00 C ATOM 214 CG LEU A 13 2.257 -2.709 -3.620 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.236 -2.320 -4.708 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.179 -3.833 -4.136 1.00 0.00 C ATOM 0 H LEU A 13 1.988 -1.712 -0.895 1.00 0.00 H new ATOM 0 HA LEU A 13 4.513 -2.508 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.337 -0.645 -2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.722 -1.151 -3.932 1.00 0.00 H new ATOM 0 HG LEU A 13 1.728 -3.099 -2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.695 -3.209 -5.034 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.531 -1.594 -4.303 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.759 -1.882 -5.558 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.574 -4.679 -4.462 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.769 -3.464 -4.975 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.847 -4.152 -3.336 1.00 0.00 H new ATOM 228 N LYS A 14 4.376 0.767 -1.135 1.00 0.00 N ATOM 229 CA LYS A 14 5.223 1.970 -0.874 1.00 0.00 C ATOM 230 C LYS A 14 6.425 1.739 0.098 1.00 0.00 C ATOM 231 O LYS A 14 7.538 2.181 -0.197 1.00 0.00 O ATOM 232 CB LYS A 14 4.278 3.115 -0.405 1.00 0.00 C ATOM 233 CG LYS A 14 4.914 4.523 -0.365 1.00 0.00 C ATOM 234 CD LYS A 14 3.912 5.621 0.051 1.00 0.00 C ATOM 235 CE LYS A 14 4.481 7.054 0.053 1.00 0.00 C ATOM 236 NZ LYS A 14 5.450 7.298 1.139 1.00 0.00 N ATOM 0 H LYS A 14 3.393 0.907 -0.901 1.00 0.00 H new ATOM 0 HA LYS A 14 5.725 2.240 -1.803 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.413 3.144 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.908 2.873 0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.751 4.519 0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.320 4.761 -1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.057 5.586 -0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.539 5.393 1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.964 7.247 -0.905 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.659 7.764 0.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.794 8.278 1.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.988 7.144 2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.253 6.644 1.042 1.00 0.00 H new ATOM 249 N HIS A 15 6.185 1.054 1.233 1.00 0.00 N ATOM 250 CA HIS A 15 7.235 0.710 2.236 1.00 0.00 C ATOM 251 C HIS A 15 8.331 -0.280 1.717 1.00 0.00 C ATOM 252 O HIS A 15 9.507 -0.093 2.042 1.00 0.00 O ATOM 253 CB HIS A 15 6.524 0.208 3.524 1.00 0.00 C ATOM 254 CG HIS A 15 7.458 -0.063 4.705 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.785 0.873 5.681 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.092 -1.293 4.957 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.609 0.091 6.456 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.855 -1.210 6.105 1.00 0.00 N ATOM 0 H HIS A 15 5.257 0.718 1.489 1.00 0.00 H new ATOM 0 HA HIS A 15 7.808 1.611 2.454 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.784 0.949 3.826 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.981 -0.708 3.290 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.996 -2.175 4.341 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.064 0.504 7.344 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.435 -1.915 6.561 1.00 0.00 H new ATOM 266 N ILE A 16 7.952 -1.310 0.933 1.00 0.00 N ATOM 267 CA ILE A 16 8.898 -2.324 0.375 1.00 0.00 C ATOM 268 C ILE A 16 9.867 -1.687 -0.683 1.00 0.00 C ATOM 269 O ILE A 16 11.080 -1.832 -0.514 1.00 0.00 O ATOM 270 CB ILE A 16 8.146 -3.619 -0.120 1.00 0.00 C ATOM 271 CG1 ILE A 16 7.269 -4.290 0.992 1.00 0.00 C ATOM 272 CG2 ILE A 16 9.136 -4.682 -0.672 1.00 0.00 C ATOM 273 CD1 ILE A 16 6.215 -5.290 0.488 1.00 0.00 C ATOM 0 H ILE A 16 6.982 -1.471 0.663 1.00 0.00 H new ATOM 0 HA ILE A 16 9.544 -2.669 1.182 1.00 0.00 H new ATOM 0 HB ILE A 16 7.486 -3.272 -0.915 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.929 -4.805 1.690 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.762 -3.505 1.553 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.580 -5.559 -1.003 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.688 -4.263 -1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.835 -4.970 0.113 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.664 -5.696 1.336 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.524 -4.782 -0.184 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.709 -6.102 -0.046 1.00 0.00 H new ATOM 285 N LYS A 17 9.369 -0.996 -1.736 1.00 0.00 N ATOM 286 CA LYS A 17 10.241 -0.330 -2.752 1.00 0.00 C ATOM 287 C LYS A 17 11.114 0.864 -2.239 1.00 0.00 C ATOM 288 O LYS A 17 12.259 0.991 -2.682 1.00 0.00 O ATOM 289 CB LYS A 17 9.439 0.021 -4.037 1.00 0.00 C ATOM 290 CG LYS A 17 8.360 1.129 -3.953 1.00 0.00 C ATOM 291 CD LYS A 17 7.645 1.354 -5.303 1.00 0.00 C ATOM 292 CE LYS A 17 6.522 2.410 -5.282 1.00 0.00 C ATOM 293 NZ LYS A 17 5.287 1.928 -4.635 1.00 0.00 N ATOM 0 H LYS A 17 8.371 -0.881 -1.910 1.00 0.00 H new ATOM 0 HA LYS A 17 10.990 -1.081 -3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.155 0.312 -4.806 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.952 -0.891 -4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.624 0.860 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.824 2.061 -3.630 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.387 1.651 -6.044 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.224 0.405 -5.636 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.876 3.298 -4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.296 2.711 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.691 2.740 -4.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.767 1.313 -5.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.531 1.390 -3.779 1.00 0.00 H new ATOM 306 N ASP A 18 10.599 1.716 -1.325 1.00 0.00 N ATOM 307 CA ASP A 18 11.366 2.854 -0.742 1.00 0.00 C ATOM 308 C ASP A 18 12.507 2.398 0.227 1.00 0.00 C ATOM 309 O ASP A 18 13.645 2.846 0.056 1.00 0.00 O ATOM 310 CB ASP A 18 10.364 3.851 -0.095 1.00 0.00 C ATOM 311 CG ASP A 18 10.970 5.200 0.318 1.00 0.00 C ATOM 312 OD1 ASP A 18 11.327 5.458 1.468 1.00 0.00 O ATOM 313 OD2 ASP A 18 11.068 6.071 -0.737 1.00 0.00 O ATOM 0 H ASP A 18 9.646 1.640 -0.968 1.00 0.00 H new ATOM 0 HA ASP A 18 11.900 3.367 -1.542 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.551 4.034 -0.798 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.924 3.382 0.785 1.00 0.00 H new ATOM 319 N GLY A 19 12.213 1.527 1.216 1.00 0.00 N ATOM 320 CA GLY A 19 13.228 0.999 2.159 1.00 0.00 C ATOM 321 C GLY A 19 14.230 0.001 1.537 1.00 0.00 C ATOM 322 O GLY A 19 15.415 0.326 1.417 1.00 0.00 O ATOM 0 H GLY A 19 11.272 1.171 1.385 1.00 0.00 H new ATOM 0 HA2 GLY A 19 13.784 1.837 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.715 0.509 2.987 1.00 0.00 H new ATOM 326 N LYS A 20 13.747 -1.191 1.138 1.00 0.00 N ATOM 327 CA LYS A 20 14.591 -2.237 0.490 1.00 0.00 C ATOM 328 C LYS A 20 14.894 -1.897 -1.002 1.00 0.00 C ATOM 329 O LYS A 20 16.040 -1.617 -1.351 1.00 0.00 O ATOM 330 CB LYS A 20 13.949 -3.650 0.668 1.00 0.00 C ATOM 331 CG LYS A 20 14.014 -4.213 2.105 1.00 0.00 C ATOM 332 CD LYS A 20 13.359 -5.606 2.235 1.00 0.00 C ATOM 333 CE LYS A 20 13.364 -6.195 3.660 1.00 0.00 C ATOM 334 NZ LYS A 20 14.706 -6.602 4.121 1.00 0.00 N ATOM 0 H LYS A 20 12.771 -1.464 1.250 1.00 0.00 H new ATOM 0 HA LYS A 20 15.557 -2.255 0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.905 -3.601 0.359 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.448 -4.348 -0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.056 -4.276 2.418 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.519 -3.519 2.784 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.328 -5.540 1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.876 -6.298 1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.959 -5.457 4.352 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.700 -7.059 3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.640 -6.989 5.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.087 -7.328 3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.338 -5.776 4.122 1.00 0.00 H new HETATM 347 N NH2 A 21 13.923 -1.899 -1.913 1.00 0.00 N TER 350 NH2 A 21