USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ 134:sc= 0.0144 (180deg=-0.424) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 165:sc= -0.421 (180deg=-0.767) USER MOD Single : A 14 THR OG1 : rot 86:sc= 0.555 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 39:sc= 0.622 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.837 1.736 12.815 1.00 10.50 N ATOM 2 CA GLU A 1 -14.827 0.296 12.481 1.00 10.04 C ATOM 3 C GLU A 1 -13.394 -0.215 12.405 1.00 9.26 C ATOM 4 O GLU A 1 -12.452 0.521 12.696 1.00 9.23 O ATOM 5 CB GLU A 1 -15.561 0.057 11.159 1.00 10.50 C ATOM 6 CG GLU A 1 -14.934 0.766 9.967 1.00 10.97 C ATOM 7 CD GLU A 1 -15.858 0.792 8.769 1.00 11.71 C ATOM 8 OE1 GLU A 1 -16.177 -0.294 8.245 1.00 12.06 O ATOM 9 OE2 GLU A 1 -16.241 1.893 8.325 1.00 12.08 O ATOM 0 H1 GLU A 1 -15.500 2.234 12.187 1.00 10.50 H new ATOM 0 H2 GLU A 1 -15.137 1.861 13.803 1.00 10.50 H new ATOM 0 H3 GLU A 1 -13.882 2.128 12.691 1.00 10.50 H new ATOM 0 HA GLU A 1 -15.346 -0.255 13.266 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -15.588 -1.014 10.959 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -16.594 0.388 11.264 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -14.676 1.787 10.248 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -14.004 0.266 9.696 1.00 10.97 H new ATOM 18 N ASN A 2 -13.236 -1.475 12.026 1.00 8.86 N ATOM 19 CA ASN A 2 -11.916 -2.063 11.867 1.00 8.32 C ATOM 20 C ASN A 2 -11.667 -2.404 10.406 1.00 7.55 C ATOM 21 O ASN A 2 -12.607 -2.654 9.649 1.00 7.54 O ATOM 22 CB ASN A 2 -11.766 -3.324 12.729 1.00 8.75 C ATOM 23 CG ASN A 2 -12.678 -4.459 12.277 1.00 9.03 C ATOM 24 OD1 ASN A 2 -12.306 -5.270 11.432 1.00 9.05 O ATOM 25 ND2 ASN A 2 -13.869 -4.536 12.852 1.00 9.50 N ATOM 0 H ASN A 2 -14.008 -2.110 11.823 1.00 8.86 H new ATOM 0 HA ASN A 2 -11.179 -1.331 12.197 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -10.730 -3.661 12.695 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -11.987 -3.077 13.767 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -14.511 -5.287 12.597 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -14.144 -3.845 13.550 1.00 9.50 H new ATOM 32 N PHE A 3 -10.405 -2.405 10.013 1.00 7.21 N ATOM 33 CA PHE A 3 -10.031 -2.766 8.655 1.00 6.75 C ATOM 34 C PHE A 3 -9.097 -3.967 8.667 1.00 6.33 C ATOM 35 O PHE A 3 -8.442 -4.244 9.677 1.00 6.52 O ATOM 36 CB PHE A 3 -9.380 -1.581 7.934 1.00 7.16 C ATOM 37 CG PHE A 3 -10.313 -0.422 7.725 1.00 7.59 C ATOM 38 CD1 PHE A 3 -11.277 -0.466 6.732 1.00 7.71 C ATOM 39 CD2 PHE A 3 -10.225 0.709 8.520 1.00 8.15 C ATOM 40 CE1 PHE A 3 -12.136 0.596 6.535 1.00 8.43 C ATOM 41 CE2 PHE A 3 -11.084 1.776 8.326 1.00 8.82 C ATOM 42 CZ PHE A 3 -12.042 1.719 7.333 1.00 8.99 C ATOM 0 H PHE A 3 -9.620 -2.159 10.616 1.00 7.21 H new ATOM 0 HA PHE A 3 -10.936 -3.035 8.110 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -8.518 -1.244 8.510 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -9.006 -1.915 6.966 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -11.358 -1.341 6.105 1.00 7.71 H new ATOM 0 HD2 PHE A 3 -9.478 0.758 9.299 1.00 8.15 H new ATOM 0 HE1 PHE A 3 -12.882 0.549 5.756 1.00 8.43 H new ATOM 0 HE2 PHE A 3 -11.005 2.653 8.951 1.00 8.82 H new ATOM 0 HZ PHE A 3 -12.715 2.550 7.181 1.00 8.99 H new ATOM 52 N SER A 4 -9.042 -4.675 7.553 1.00 6.16 N ATOM 53 CA SER A 4 -8.258 -5.900 7.455 1.00 6.20 C ATOM 54 C SER A 4 -6.805 -5.614 7.058 1.00 5.49 C ATOM 55 O SER A 4 -6.160 -6.429 6.392 1.00 5.88 O ATOM 56 CB SER A 4 -8.917 -6.834 6.438 1.00 6.76 C ATOM 57 OG SER A 4 -10.311 -6.944 6.686 1.00 6.99 O ATOM 0 H SER A 4 -9.534 -4.423 6.696 1.00 6.16 H new ATOM 0 HA SER A 4 -8.234 -6.377 8.435 1.00 6.20 H new ATOM 0 HB2 SER A 4 -8.751 -6.456 5.429 1.00 6.76 H new ATOM 0 HB3 SER A 4 -8.455 -7.820 6.489 1.00 6.76 H new ATOM 0 HG SER A 4 -10.715 -7.544 6.024 1.00 6.99 H new ATOM 63 N GLY A 5 -6.286 -4.471 7.497 1.00 4.78 N ATOM 64 CA GLY A 5 -4.913 -4.113 7.200 1.00 4.43 C ATOM 65 C GLY A 5 -4.773 -2.650 6.839 1.00 3.58 C ATOM 66 O GLY A 5 -3.870 -1.961 7.323 1.00 3.80 O ATOM 0 H GLY A 5 -6.795 -3.785 8.055 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -4.286 -4.335 8.063 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -4.549 -4.726 6.376 1.00 4.43 H new ATOM 70 N GLY A 6 -5.667 -2.181 5.986 1.00 3.10 N ATOM 71 CA GLY A 6 -5.655 -0.790 5.573 1.00 2.68 C ATOM 72 C GLY A 6 -6.118 -0.633 4.142 1.00 2.10 C ATOM 73 O GLY A 6 -6.945 0.218 3.833 1.00 2.37 O ATOM 0 H GLY A 6 -6.409 -2.742 5.567 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -6.300 -0.208 6.231 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -4.648 -0.387 5.677 1.00 2.68 H new ATOM 77 N CYS A 7 -5.569 -1.459 3.269 1.00 1.51 N ATOM 78 CA CYS A 7 -5.981 -1.481 1.876 1.00 1.01 C ATOM 79 C CYS A 7 -6.572 -2.849 1.564 1.00 0.75 C ATOM 80 O CYS A 7 -6.956 -3.580 2.479 1.00 0.87 O ATOM 81 CB CYS A 7 -4.788 -1.173 0.960 1.00 0.65 C ATOM 82 SG CYS A 7 -5.244 -0.664 -0.733 1.00 1.05 S ATOM 0 H CYS A 7 -4.833 -2.126 3.501 1.00 1.51 H new ATOM 0 HA CYS A 7 -6.736 -0.715 1.699 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.191 -0.382 1.415 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.154 -2.057 0.901 1.00 0.65 H new ATOM 87 N VAL A 8 -6.653 -3.196 0.292 1.00 0.63 N ATOM 88 CA VAL A 8 -7.215 -4.472 -0.101 1.00 0.60 C ATOM 89 C VAL A 8 -6.221 -5.611 0.128 1.00 0.39 C ATOM 90 O VAL A 8 -5.153 -5.412 0.720 1.00 0.36 O ATOM 91 CB VAL A 8 -7.666 -4.453 -1.574 1.00 0.85 C ATOM 92 CG1 VAL A 8 -8.884 -3.558 -1.745 1.00 1.46 C ATOM 93 CG2 VAL A 8 -6.537 -3.989 -2.486 1.00 1.26 C ATOM 0 H VAL A 8 -6.337 -2.613 -0.483 1.00 0.63 H new ATOM 0 HA VAL A 8 -8.089 -4.646 0.527 1.00 0.60 H new ATOM 0 HB VAL A 8 -7.935 -5.471 -1.857 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -9.190 -3.556 -2.791 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -9.701 -3.934 -1.129 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.635 -2.542 -1.437 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -6.883 -3.985 -3.520 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -6.230 -2.982 -2.202 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -5.689 -4.667 -2.390 1.00 1.26 H new ATOM 103 N ALA A 9 -6.589 -6.795 -0.353 1.00 0.42 N ATOM 104 CA ALA A 9 -5.822 -8.018 -0.130 1.00 0.42 C ATOM 105 C ALA A 9 -4.355 -7.861 -0.509 1.00 0.38 C ATOM 106 O ALA A 9 -4.011 -7.774 -1.686 1.00 0.84 O ATOM 107 CB ALA A 9 -6.438 -9.170 -0.914 1.00 0.66 C ATOM 0 H ALA A 9 -7.431 -6.934 -0.911 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.861 -8.233 0.938 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.860 -10.078 -0.742 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.465 -9.326 -0.584 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.431 -8.931 -1.978 1.00 0.66 H new ATOM 113 N GLY A 10 -3.499 -7.830 0.502 1.00 0.32 N ATOM 114 CA GLY A 10 -2.075 -7.782 0.268 1.00 0.28 C ATOM 115 C GLY A 10 -1.553 -6.390 -0.042 1.00 0.22 C ATOM 116 O GLY A 10 -0.623 -6.245 -0.838 1.00 0.32 O ATOM 0 H GLY A 10 -3.770 -7.837 1.485 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.558 -8.167 1.147 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.830 -8.445 -0.561 1.00 0.28 H new ATOM 120 N TYR A 11 -2.143 -5.364 0.568 1.00 0.14 N ATOM 121 CA TYR A 11 -1.654 -4.002 0.388 1.00 0.14 C ATOM 122 C TYR A 11 -1.541 -3.238 1.701 1.00 0.21 C ATOM 123 O TYR A 11 -2.520 -3.074 2.436 1.00 0.35 O ATOM 124 CB TYR A 11 -2.543 -3.231 -0.582 1.00 0.20 C ATOM 125 CG TYR A 11 -2.431 -3.690 -2.012 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.486 -3.143 -2.869 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.278 -4.669 -2.508 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.385 -3.564 -4.177 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.186 -5.094 -3.815 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.207 -4.533 -4.645 1.00 0.38 C ATOM 131 OH TYR A 11 -2.139 -4.960 -5.951 1.00 0.49 O ATOM 0 H TYR A 11 -2.951 -5.449 1.184 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.650 -4.089 -0.027 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.580 -3.325 -0.261 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.288 -2.173 -0.530 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -0.819 -2.375 -2.505 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.022 -5.106 -1.859 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -0.649 -3.120 -4.831 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -3.859 -5.849 -4.194 1.00 0.47 H new ATOM 0 HH TYR A 11 -2.807 -5.662 -6.101 1.00 0.49 H new ATOM 141 N MET A 12 -0.326 -2.783 1.976 1.00 0.28 N ATOM 142 CA MET A 12 -0.077 -1.823 3.037 1.00 0.40 C ATOM 143 C MET A 12 -0.182 -0.429 2.433 1.00 0.34 C ATOM 144 O MET A 12 -0.387 -0.294 1.224 1.00 0.41 O ATOM 145 CB MET A 12 1.305 -2.032 3.673 1.00 0.57 C ATOM 146 CG MET A 12 2.467 -1.774 2.724 1.00 1.09 C ATOM 147 SD MET A 12 4.071 -1.856 3.548 1.00 2.12 S ATOM 148 CE MET A 12 4.073 -3.552 4.130 1.00 2.36 C ATOM 0 H MET A 12 0.512 -3.070 1.470 1.00 0.28 H new ATOM 0 HA MET A 12 -0.812 -1.955 3.831 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.400 -1.373 4.536 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.372 -3.055 4.044 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.440 -2.505 1.916 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.347 -0.791 2.268 1.00 1.09 H new ATOM 0 HE1 MET A 12 5.085 -3.836 4.419 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.411 -3.642 4.991 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.724 -4.210 3.334 1.00 2.36 H new ATOM 158 N ARG A 13 -0.030 0.609 3.236 1.00 0.39 N ATOM 159 CA ARG A 13 -0.270 1.954 2.729 1.00 0.33 C ATOM 160 C ARG A 13 0.676 2.990 3.304 1.00 0.26 C ATOM 161 O ARG A 13 1.241 2.821 4.386 1.00 0.34 O ATOM 162 CB ARG A 13 -1.716 2.360 2.987 1.00 0.41 C ATOM 163 CG ARG A 13 -2.679 1.749 1.994 1.00 0.56 C ATOM 164 CD ARG A 13 -4.086 1.692 2.539 1.00 0.78 C ATOM 165 NE ARG A 13 -4.588 3.009 2.927 1.00 1.46 N ATOM 166 CZ ARG A 13 -5.799 3.466 2.603 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.616 2.721 1.867 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.189 4.667 3.010 1.00 3.00 N ATOM 0 H ARG A 13 0.250 0.555 4.215 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.078 1.922 1.656 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.000 2.058 3.995 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.797 3.446 2.945 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -2.669 2.332 1.073 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.347 0.743 1.738 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.747 1.262 1.787 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.111 1.028 3.403 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.977 3.613 3.477 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.318 1.799 1.549 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.542 3.071 1.620 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.563 5.243 3.572 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.115 5.014 2.761 1.00 3.00 H new ATOM 182 N THR A 14 0.843 4.057 2.542 1.00 0.20 N ATOM 183 CA THR A 14 1.642 5.193 2.946 1.00 0.24 C ATOM 184 C THR A 14 0.747 6.271 3.563 1.00 0.20 C ATOM 185 O THR A 14 -0.477 6.200 3.436 1.00 0.20 O ATOM 186 CB THR A 14 2.390 5.758 1.729 1.00 0.34 C ATOM 187 OG1 THR A 14 1.521 5.758 0.591 1.00 0.39 O ATOM 188 CG2 THR A 14 3.622 4.929 1.417 1.00 0.50 C ATOM 0 H THR A 14 0.423 4.157 1.618 1.00 0.20 H new ATOM 0 HA THR A 14 2.368 4.873 3.693 1.00 0.24 H new ATOM 0 HB THR A 14 2.704 6.776 1.961 1.00 0.34 H new ATOM 0 HG1 THR A 14 0.990 6.582 0.585 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.134 5.350 0.551 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.294 4.938 2.276 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.325 3.903 1.200 1.00 0.50 H new ATOM 196 N PRO A 15 1.335 7.273 4.241 1.00 0.30 N ATOM 197 CA PRO A 15 0.572 8.348 4.896 1.00 0.35 C ATOM 198 C PRO A 15 -0.315 9.114 3.922 1.00 0.32 C ATOM 199 O PRO A 15 -1.362 9.640 4.293 1.00 0.44 O ATOM 200 CB PRO A 15 1.652 9.280 5.457 1.00 0.50 C ATOM 201 CG PRO A 15 2.873 8.439 5.556 1.00 0.79 C ATOM 202 CD PRO A 15 2.785 7.432 4.442 1.00 0.44 C ATOM 0 HA PRO A 15 -0.103 7.947 5.652 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.814 10.136 4.801 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.365 9.675 6.431 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.773 9.047 5.460 1.00 0.79 H new ATOM 0 HG3 PRO A 15 2.926 7.943 6.525 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.279 7.788 3.538 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.259 6.489 4.714 1.00 0.44 H new ATOM 210 N ASP A 16 0.115 9.156 2.672 1.00 0.30 N ATOM 211 CA ASP A 16 -0.598 9.883 1.623 1.00 0.39 C ATOM 212 C ASP A 16 -1.794 9.091 1.091 1.00 0.38 C ATOM 213 O ASP A 16 -2.647 9.638 0.389 1.00 0.58 O ATOM 214 CB ASP A 16 0.357 10.230 0.476 1.00 0.55 C ATOM 215 CG ASP A 16 1.189 9.041 0.044 1.00 1.26 C ATOM 216 OD1 ASP A 16 0.611 7.972 -0.231 1.00 1.95 O ATOM 217 OD2 ASP A 16 2.429 9.158 0.015 1.00 1.82 O ATOM 0 H ASP A 16 0.964 8.691 2.352 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.982 10.803 2.065 1.00 0.39 H new ATOM 0 HB2 ASP A 16 -0.218 10.597 -0.374 1.00 0.55 H new ATOM 0 HB3 ASP A 16 1.017 11.039 0.788 1.00 0.55 H new ATOM 222 N GLY A 17 -1.850 7.806 1.409 1.00 0.28 N ATOM 223 CA GLY A 17 -2.999 7.000 1.039 1.00 0.35 C ATOM 224 C GLY A 17 -2.765 6.116 -0.177 1.00 0.27 C ATOM 225 O GLY A 17 -3.716 5.566 -0.732 1.00 0.38 O ATOM 0 H GLY A 17 -1.121 7.305 1.917 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.277 6.371 1.885 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.844 7.659 0.840 1.00 0.35 H new ATOM 229 N ARG A 18 -1.516 5.991 -0.609 1.00 0.20 N ATOM 230 CA ARG A 18 -1.177 5.083 -1.703 1.00 0.23 C ATOM 231 C ARG A 18 -1.078 3.651 -1.192 1.00 0.24 C ATOM 232 O ARG A 18 -0.604 3.405 -0.080 1.00 0.33 O ATOM 233 CB ARG A 18 0.144 5.486 -2.377 1.00 0.37 C ATOM 234 CG ARG A 18 0.006 6.561 -3.451 1.00 0.93 C ATOM 235 CD ARG A 18 -0.598 7.845 -2.911 1.00 1.57 C ATOM 236 NE ARG A 18 -0.421 8.968 -3.824 1.00 2.09 N ATOM 237 CZ ARG A 18 -0.798 10.212 -3.545 1.00 3.01 C ATOM 238 NH1 ARG A 18 -1.444 10.471 -2.412 1.00 3.52 N ATOM 239 NH2 ARG A 18 -0.543 11.188 -4.402 1.00 3.79 N ATOM 0 H ARG A 18 -0.723 6.503 -0.222 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.973 5.148 -2.445 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.834 5.842 -1.612 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.594 4.600 -2.824 1.00 0.37 H new ATOM 0 HG2 ARG A 18 0.987 6.775 -3.875 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.617 6.183 -4.262 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -1.662 7.694 -2.727 1.00 1.57 H new ATOM 0 HD3 ARG A 18 -0.139 8.084 -1.952 1.00 1.57 H new ATOM 0 HE ARG A 18 0.017 8.789 -4.728 1.00 2.09 H new ATOM 0 HH11 ARG A 18 -1.650 9.716 -1.758 1.00 3.52 H new ATOM 0 HH12 ARG A 18 -1.734 11.425 -2.197 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -0.058 10.985 -5.276 1.00 3.79 H new ATOM 0 HH22 ARG A 18 -0.832 12.143 -4.189 1.00 3.79 H new ATOM 253 N CYS A 19 -1.534 2.713 -2.002 1.00 0.31 N ATOM 254 CA CYS A 19 -1.488 1.311 -1.637 1.00 0.36 C ATOM 255 C CYS A 19 -0.310 0.614 -2.303 1.00 0.36 C ATOM 256 O CYS A 19 -0.215 0.548 -3.532 1.00 0.58 O ATOM 257 CB CYS A 19 -2.792 0.602 -2.019 1.00 0.50 C ATOM 258 SG CYS A 19 -4.240 1.082 -1.014 1.00 0.70 S ATOM 0 H CYS A 19 -1.941 2.898 -2.919 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.363 1.257 -0.556 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.009 0.808 -3.067 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.645 -0.474 -1.930 1.00 0.50 H new ATOM 263 N LYS A 20 0.591 0.119 -1.480 1.00 0.32 N ATOM 264 CA LYS A 20 1.704 -0.687 -1.944 1.00 0.37 C ATOM 265 C LYS A 20 1.507 -2.098 -1.414 1.00 0.28 C ATOM 266 O LYS A 20 0.849 -2.270 -0.394 1.00 0.33 O ATOM 267 CB LYS A 20 3.037 -0.114 -1.445 1.00 0.57 C ATOM 268 CG LYS A 20 3.205 1.376 -1.697 1.00 0.95 C ATOM 269 CD LYS A 20 4.602 1.851 -1.340 1.00 1.22 C ATOM 270 CE LYS A 20 4.952 1.545 0.107 1.00 1.60 C ATOM 271 NZ LYS A 20 6.331 1.978 0.438 1.00 2.50 N ATOM 0 H LYS A 20 0.574 0.263 -0.470 1.00 0.32 H new ATOM 0 HA LYS A 20 1.735 -0.688 -3.034 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.124 -0.303 -0.375 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.854 -0.648 -1.930 1.00 0.57 H new ATOM 0 HG2 LYS A 20 3.004 1.593 -2.746 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.471 1.929 -1.111 1.00 0.95 H new ATOM 0 HD2 LYS A 20 5.327 1.372 -1.998 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.675 2.925 -1.512 1.00 1.22 H new ATOM 0 HE2 LYS A 20 4.244 2.046 0.767 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.853 0.475 0.287 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 6.536 1.754 1.433 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 7.008 1.481 -0.175 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.418 3.004 0.289 1.00 2.50 H new ATOM 285 N PRO A 21 2.039 -3.131 -2.079 1.00 0.28 N ATOM 286 CA PRO A 21 1.852 -4.513 -1.631 1.00 0.33 C ATOM 287 C PRO A 21 2.331 -4.727 -0.201 1.00 0.37 C ATOM 288 O PRO A 21 3.071 -3.910 0.354 1.00 0.50 O ATOM 289 CB PRO A 21 2.696 -5.329 -2.613 1.00 0.54 C ATOM 290 CG PRO A 21 2.781 -4.467 -3.823 1.00 0.60 C ATOM 291 CD PRO A 21 2.853 -3.060 -3.300 1.00 0.37 C ATOM 0 HA PRO A 21 0.800 -4.799 -1.622 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.684 -5.544 -2.206 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.229 -6.288 -2.839 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.660 -4.711 -4.419 1.00 0.60 H new ATOM 0 HG3 PRO A 21 1.912 -4.604 -4.466 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.879 -2.759 -3.087 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.451 -2.341 -4.014 1.00 0.37 H new ATOM 299 N THR A 22 1.900 -5.828 0.393 1.00 0.39 N ATOM 300 CA THR A 22 2.265 -6.177 1.757 1.00 0.50 C ATOM 301 C THR A 22 3.752 -6.515 1.879 1.00 0.71 C ATOM 302 O THR A 22 4.243 -6.863 2.955 1.00 0.94 O ATOM 303 CB THR A 22 1.431 -7.377 2.233 1.00 0.59 C ATOM 304 OG1 THR A 22 1.154 -8.238 1.117 1.00 1.00 O ATOM 305 CG2 THR A 22 0.128 -6.921 2.876 1.00 0.67 C ATOM 0 H THR A 22 1.286 -6.506 -0.058 1.00 0.39 H new ATOM 0 HA THR A 22 2.061 -5.308 2.383 1.00 0.50 H new ATOM 0 HB THR A 22 2.003 -7.921 2.985 1.00 0.59 H new ATOM 0 HG1 THR A 22 0.623 -9.005 1.419 1.00 1.00 H new ATOM 0 HG21 THR A 22 -0.441 -7.792 3.203 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.348 -6.288 3.736 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.458 -6.357 2.150 1.00 0.67 H new ATOM 313 N PHE A 23 4.457 -6.395 0.772 1.00 0.82 N ATOM 314 CA PHE A 23 5.867 -6.701 0.701 1.00 1.08 C ATOM 315 C PHE A 23 6.480 -5.888 -0.422 1.00 1.23 C ATOM 316 O PHE A 23 5.754 -5.337 -1.253 1.00 1.35 O ATOM 317 CB PHE A 23 6.074 -8.192 0.410 1.00 1.26 C ATOM 318 CG PHE A 23 5.590 -8.597 -0.960 1.00 1.18 C ATOM 319 CD1 PHE A 23 4.268 -8.951 -1.175 1.00 1.11 C ATOM 320 CD2 PHE A 23 6.459 -8.591 -2.044 1.00 1.32 C ATOM 321 CE1 PHE A 23 3.824 -9.296 -2.439 1.00 1.14 C ATOM 322 CE2 PHE A 23 6.021 -8.934 -3.307 1.00 1.30 C ATOM 323 CZ PHE A 23 4.702 -9.285 -3.507 1.00 1.17 C ATOM 0 H PHE A 23 4.060 -6.078 -0.113 1.00 0.82 H new ATOM 0 HA PHE A 23 6.339 -6.459 1.653 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.134 -8.431 0.500 1.00 1.26 H new ATOM 0 HB3 PHE A 23 5.550 -8.780 1.163 1.00 1.26 H new ATOM 0 HD1 PHE A 23 3.576 -8.958 -0.346 1.00 1.11 H new ATOM 0 HD2 PHE A 23 7.492 -8.314 -1.896 1.00 1.32 H new ATOM 0 HE1 PHE A 23 2.792 -9.574 -2.592 1.00 1.14 H new ATOM 0 HE2 PHE A 23 6.710 -8.928 -4.138 1.00 1.30 H new ATOM 0 HZ PHE A 23 4.356 -9.550 -4.495 1.00 1.17 H new ATOM 333 N TYR A 24 7.788 -5.818 -0.463 1.00 1.41 N ATOM 334 CA TYR A 24 8.457 -5.269 -1.622 1.00 1.67 C ATOM 335 C TYR A 24 9.780 -5.981 -1.841 1.00 1.95 C ATOM 336 O TYR A 24 10.856 -5.395 -1.711 1.00 2.08 O ATOM 337 CB TYR A 24 8.669 -3.757 -1.511 1.00 1.59 C ATOM 338 CG TYR A 24 9.130 -3.140 -2.815 1.00 1.84 C ATOM 339 CD1 TYR A 24 8.530 -3.503 -4.014 1.00 2.57 C ATOM 340 CD2 TYR A 24 10.174 -2.223 -2.855 1.00 2.15 C ATOM 341 CE1 TYR A 24 8.949 -2.967 -5.215 1.00 3.34 C ATOM 342 CE2 TYR A 24 10.601 -1.682 -4.055 1.00 2.86 C ATOM 343 CZ TYR A 24 9.988 -2.058 -5.233 1.00 3.41 C ATOM 344 OH TYR A 24 10.414 -1.526 -6.431 1.00 4.32 O ATOM 0 H TYR A 24 8.408 -6.131 0.284 1.00 1.41 H new ATOM 0 HA TYR A 24 7.810 -5.433 -2.484 1.00 1.67 H new ATOM 0 HB2 TYR A 24 7.738 -3.285 -1.198 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.407 -3.553 -0.735 1.00 1.59 H new ATOM 0 HD1 TYR A 24 7.721 -4.218 -4.006 1.00 2.57 H new ATOM 0 HD2 TYR A 24 10.659 -1.928 -1.936 1.00 2.15 H new ATOM 0 HE1 TYR A 24 8.466 -3.257 -6.136 1.00 3.34 H new ATOM 0 HE2 TYR A 24 11.411 -0.968 -4.070 1.00 2.86 H new ATOM 0 HH TYR A 24 11.152 -0.902 -6.268 1.00 4.32 H new ATOM 354 N GLN A 25 9.691 -7.264 -2.142 1.00 2.68 N ATOM 355 CA GLN A 25 10.865 -8.047 -2.470 1.00 3.26 C ATOM 356 C GLN A 25 11.103 -7.998 -3.963 1.00 3.08 C ATOM 357 O GLN A 25 10.406 -8.648 -4.742 1.00 3.65 O ATOM 358 CB GLN A 25 10.720 -9.489 -1.996 1.00 4.39 C ATOM 359 CG GLN A 25 10.571 -9.604 -0.493 1.00 5.10 C ATOM 360 CD GLN A 25 10.765 -11.023 0.017 1.00 6.13 C ATOM 361 OE1 GLN A 25 11.880 -11.419 0.363 1.00 6.65 O ATOM 362 NE2 GLN A 25 9.689 -11.796 0.081 1.00 6.72 N ATOM 0 H GLN A 25 8.815 -7.785 -2.166 1.00 2.68 H new ATOM 0 HA GLN A 25 11.724 -7.619 -1.954 1.00 3.26 H new ATOM 0 HB2 GLN A 25 9.852 -9.939 -2.477 1.00 4.39 H new ATOM 0 HB3 GLN A 25 11.592 -10.060 -2.314 1.00 4.39 H new ATOM 0 HG2 GLN A 25 11.296 -8.948 -0.010 1.00 5.10 H new ATOM 0 HG3 GLN A 25 9.581 -9.252 -0.204 1.00 5.10 H new ATOM 0 HE21 GLN A 25 8.782 -11.434 -0.214 1.00 6.72 H new ATOM 0 HE22 GLN A 25 9.768 -12.753 0.425 1.00 6.72 H new ATOM 371 N LEU A 26 12.075 -7.199 -4.357 1.00 2.72 N ATOM 372 CA LEU A 26 12.418 -7.042 -5.755 1.00 2.83 C ATOM 373 C LEU A 26 13.441 -8.095 -6.171 1.00 3.33 C ATOM 374 O LEU A 26 14.162 -7.938 -7.157 1.00 3.57 O ATOM 375 CB LEU A 26 12.917 -5.603 -6.051 1.00 2.98 C ATOM 376 CG LEU A 26 14.026 -4.988 -5.148 1.00 3.33 C ATOM 377 CD1 LEU A 26 13.536 -4.742 -3.726 1.00 3.90 C ATOM 378 CD2 LEU A 26 15.293 -5.837 -5.129 1.00 3.89 C ATOM 0 H LEU A 26 12.646 -6.643 -3.720 1.00 2.72 H new ATOM 0 HA LEU A 26 11.519 -7.195 -6.352 1.00 2.83 H new ATOM 0 HB2 LEU A 26 13.282 -5.586 -7.078 1.00 2.98 H new ATOM 0 HB3 LEU A 26 12.053 -4.940 -6.009 1.00 2.98 H new ATOM 0 HG LEU A 26 14.274 -4.025 -5.594 1.00 3.33 H new ATOM 0 HD11 LEU A 26 14.343 -4.313 -3.132 1.00 3.90 H new ATOM 0 HD12 LEU A 26 12.693 -4.051 -3.746 1.00 3.90 H new ATOM 0 HD13 LEU A 26 13.221 -5.686 -3.281 1.00 3.90 H new ATOM 0 HD21 LEU A 26 16.037 -5.367 -4.486 1.00 3.89 H new ATOM 0 HD22 LEU A 26 15.059 -6.831 -4.747 1.00 3.89 H new ATOM 0 HD23 LEU A 26 15.690 -5.921 -6.141 1.00 3.89 H new ATOM 390 N ILE A 27 13.467 -9.186 -5.418 1.00 3.98 N ATOM 391 CA ILE A 27 14.403 -10.262 -5.661 1.00 4.73 C ATOM 392 C ILE A 27 13.905 -11.120 -6.815 1.00 4.88 C ATOM 393 O ILE A 27 12.869 -11.780 -6.706 1.00 5.15 O ATOM 394 CB ILE A 27 14.583 -11.141 -4.402 1.00 5.72 C ATOM 395 CG1 ILE A 27 14.912 -10.282 -3.174 1.00 5.95 C ATOM 396 CG2 ILE A 27 15.669 -12.176 -4.628 1.00 6.48 C ATOM 397 CD1 ILE A 27 16.178 -9.459 -3.315 1.00 6.81 C ATOM 0 H ILE A 27 12.842 -9.345 -4.628 1.00 3.98 H new ATOM 0 HA ILE A 27 15.369 -9.824 -5.913 1.00 4.73 H new ATOM 0 HB ILE A 27 13.642 -11.657 -4.213 1.00 5.72 H new ATOM 0 HG12 ILE A 27 14.075 -9.611 -2.979 1.00 5.95 H new ATOM 0 HG13 ILE A 27 15.009 -10.932 -2.305 1.00 5.95 H new ATOM 0 HG21 ILE A 27 15.782 -12.786 -3.732 1.00 6.48 H new ATOM 0 HG22 ILE A 27 15.395 -12.813 -5.469 1.00 6.48 H new ATOM 0 HG23 ILE A 27 16.611 -11.673 -4.846 1.00 6.48 H new ATOM 0 HD11 ILE A 27 16.339 -8.881 -2.405 1.00 6.81 H new ATOM 0 HD12 ILE A 27 17.027 -10.123 -3.479 1.00 6.81 H new ATOM 0 HD13 ILE A 27 16.079 -8.781 -4.163 1.00 6.81 H new ATOM 409 N THR A 28 14.634 -11.086 -7.919 1.00 5.10 N ATOM 410 CA THR A 28 14.253 -11.808 -9.118 1.00 5.52 C ATOM 411 C THR A 28 14.227 -13.309 -8.859 1.00 5.88 C ATOM 412 O THR A 28 13.123 -13.892 -8.858 1.00 6.04 O ATOM 413 CB THR A 28 15.223 -11.491 -10.272 1.00 6.36 C ATOM 414 OG1 THR A 28 16.568 -11.750 -9.848 1.00 6.83 O ATOM 415 CG2 THR A 28 15.089 -10.038 -10.700 1.00 6.76 C ATOM 416 OXT THR A 28 15.308 -13.890 -8.617 1.00 6.36 O ATOM 0 H THR A 28 15.503 -10.559 -8.007 1.00 5.10 H new ATOM 0 HA THR A 28 13.251 -11.485 -9.401 1.00 5.52 H new ATOM 0 HB THR A 28 14.977 -12.126 -11.123 1.00 6.36 H new ATOM 0 HG1 THR A 28 16.586 -12.556 -9.291 1.00 6.83 H new ATOM 0 HG21 THR A 28 15.782 -9.834 -11.516 1.00 6.76 H new ATOM 0 HG22 THR A 28 14.069 -9.850 -11.035 1.00 6.76 H new ATOM 0 HG23 THR A 28 15.320 -9.387 -9.856 1.00 6.76 H new TER 424 THR A 28