USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -71:sc= 1.21 USER MOD Single : A 9 THR OG1 : rot -68:sc= 1.1 USER MOD Single : A 11 HIS : no HD1:sc=-0.00932 X(o=-0.0093,f=-0.1) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -31:sc= 0.862 USER MOD Single : A 19 HIS : no HD1:sc= -0.0438 X(o=-0.044,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.841 -0.726 0.298 1.00 52.43 N ATOM 2 CA TRP A 1 4.111 -0.518 -1.120 1.00 41.25 C ATOM 3 C TRP A 1 3.263 0.621 -1.675 1.00 53.12 C ATOM 4 O TRP A 1 2.051 0.481 -1.840 1.00 32.11 O ATOM 5 CB TRP A 1 3.839 -1.802 -1.906 1.00 5.11 C ATOM 6 CG TRP A 1 4.862 -2.077 -2.967 1.00 11.22 C ATOM 7 CD1 TRP A 1 4.633 -2.236 -4.304 1.00 23.33 C ATOM 8 CD2 TRP A 1 6.273 -2.226 -2.778 1.00 63.35 C ATOM 9 NE1 TRP A 1 5.818 -2.476 -4.958 1.00 14.11 N ATOM 10 CE2 TRP A 1 6.839 -2.474 -4.045 1.00 14.13 C ATOM 11 CE3 TRP A 1 7.115 -2.173 -1.664 1.00 52.11 C ATOM 12 CZ2 TRP A 1 8.206 -2.669 -4.224 1.00 55.41 C ATOM 13 CZ3 TRP A 1 8.471 -2.367 -1.844 1.00 2.32 C ATOM 14 CH2 TRP A 1 9.006 -2.611 -3.116 1.00 31.23 C ATOM 0 H1 TRP A 1 4.430 -1.506 0.653 1.00 52.43 H new ATOM 0 H2 TRP A 1 4.063 0.143 0.825 1.00 52.43 H new ATOM 0 H3 TRP A 1 2.837 -0.963 0.429 1.00 52.43 H new ATOM 0 HA TRP A 1 5.162 -0.249 -1.228 1.00 41.25 H new ATOM 0 HB2 TRP A 1 3.808 -2.644 -1.214 1.00 5.11 H new ATOM 0 HB3 TRP A 1 2.855 -1.734 -2.369 1.00 5.11 H new ATOM 0 HD1 TRP A 1 3.664 -2.181 -4.778 1.00 23.33 H new ATOM 0 HE1 TRP A 1 5.920 -2.631 -5.961 1.00 14.11 H new ATOM 0 HE3 TRP A 1 6.713 -1.984 -0.680 1.00 52.11 H new ATOM 0 HZ2 TRP A 1 8.620 -2.859 -5.203 1.00 55.41 H new ATOM 0 HZ3 TRP A 1 9.130 -2.330 -0.989 1.00 2.32 H new ATOM 0 HH2 TRP A 1 10.071 -2.756 -3.224 1.00 31.23 H new ATOM 25 N TRP A 2 3.906 1.747 -1.961 1.00 62.04 N ATOM 26 CA TRP A 2 3.209 2.910 -2.498 1.00 41.32 C ATOM 27 C TRP A 2 3.216 2.893 -4.023 1.00 2.52 C ATOM 28 O TRP A 2 2.336 3.468 -4.663 1.00 14.23 O ATOM 29 CB TRP A 2 3.856 4.199 -1.987 1.00 34.30 C ATOM 30 CG TRP A 2 4.308 5.112 -3.085 1.00 45.44 C ATOM 31 CD1 TRP A 2 3.641 6.198 -3.576 1.00 12.11 C ATOM 32 CD2 TRP A 2 5.527 5.018 -3.830 1.00 45.34 C ATOM 33 NE1 TRP A 2 4.371 6.785 -4.581 1.00 64.40 N ATOM 34 CE2 TRP A 2 5.533 6.080 -4.756 1.00 2.43 C ATOM 35 CE3 TRP A 2 6.616 4.142 -3.805 1.00 35.14 C ATOM 36 CZ2 TRP A 2 6.584 6.286 -5.646 1.00 11.23 C ATOM 37 CZ3 TRP A 2 7.657 4.347 -4.689 1.00 5.33 C ATOM 38 CH2 TRP A 2 7.636 5.413 -5.599 1.00 23.34 C ATOM 0 H TRP A 2 4.909 1.880 -1.830 1.00 62.04 H new ATOM 0 HA TRP A 2 2.174 2.871 -2.158 1.00 41.32 H new ATOM 0 HB2 TRP A 2 3.144 4.728 -1.354 1.00 34.30 H new ATOM 0 HB3 TRP A 2 4.711 3.944 -1.361 1.00 34.30 H new ATOM 0 HD1 TRP A 2 2.680 6.545 -3.225 1.00 12.11 H new ATOM 0 HE1 TRP A 2 4.093 7.611 -5.111 1.00 64.40 H new ATOM 0 HE3 TRP A 2 6.643 3.319 -3.106 1.00 35.14 H new ATOM 0 HZ2 TRP A 2 6.569 7.106 -6.349 1.00 11.23 H new ATOM 0 HZ3 TRP A 2 8.502 3.674 -4.679 1.00 5.33 H new ATOM 0 HH2 TRP A 2 8.467 5.548 -6.276 1.00 23.34 H new ATOM 49 N TRP A 3 4.214 2.232 -4.598 1.00 33.11 N ATOM 50 CA TRP A 3 4.334 2.141 -6.049 1.00 21.23 C ATOM 51 C TRP A 3 3.541 0.956 -6.587 1.00 74.44 C ATOM 52 O TRP A 3 3.816 0.455 -7.678 1.00 23.11 O ATOM 53 CB TRP A 3 5.804 2.012 -6.452 1.00 11.10 C ATOM 54 CG TRP A 3 6.181 2.886 -7.610 1.00 73.42 C ATOM 55 CD1 TRP A 3 5.745 4.157 -7.853 1.00 45.14 C ATOM 56 CD2 TRP A 3 7.068 2.551 -8.683 1.00 32.11 C ATOM 57 NE1 TRP A 3 6.309 4.633 -9.013 1.00 33.11 N ATOM 58 CE2 TRP A 3 7.124 3.667 -9.540 1.00 45.23 C ATOM 59 CE3 TRP A 3 7.821 1.418 -9.002 1.00 4.14 C ATOM 60 CZ2 TRP A 3 7.904 3.680 -10.694 1.00 54.31 C ATOM 61 CZ3 TRP A 3 8.594 1.433 -10.147 1.00 70.42 C ATOM 62 CH2 TRP A 3 8.631 2.558 -10.982 1.00 21.42 C ATOM 0 H TRP A 3 4.951 1.751 -4.083 1.00 33.11 H new ATOM 0 HA TRP A 3 3.925 3.054 -6.481 1.00 21.23 H new ATOM 0 HB2 TRP A 3 6.431 2.264 -5.597 1.00 11.10 H new ATOM 0 HB3 TRP A 3 6.014 0.973 -6.707 1.00 11.10 H new ATOM 0 HD1 TRP A 3 5.059 4.707 -7.227 1.00 45.14 H new ATOM 0 HE1 TRP A 3 6.147 5.556 -9.416 1.00 33.11 H new ATOM 0 HE3 TRP A 3 7.799 0.546 -8.365 1.00 4.14 H new ATOM 0 HZ2 TRP A 3 7.934 4.546 -11.339 1.00 54.31 H new ATOM 0 HZ3 TRP A 3 9.180 0.563 -10.403 1.00 70.42 H new ATOM 0 HH2 TRP A 3 9.245 2.539 -11.870 1.00 21.42 H new ATOM 73 N LYS A 4 2.554 0.510 -5.817 1.00 12.40 N ATOM 74 CA LYS A 4 1.718 -0.616 -6.217 1.00 45.32 C ATOM 75 C LYS A 4 1.090 -0.368 -7.585 1.00 11.13 C ATOM 76 O LYS A 4 0.703 -1.307 -8.280 1.00 73.30 O ATOM 77 CB LYS A 4 0.623 -0.859 -5.177 1.00 73.40 C ATOM 78 CG LYS A 4 0.040 -2.261 -5.225 1.00 30.25 C ATOM 79 CD LYS A 4 -1.250 -2.302 -6.026 1.00 14.20 C ATOM 80 CE LYS A 4 -2.442 -2.648 -5.147 1.00 30.34 C ATOM 81 NZ LYS A 4 -3.650 -1.857 -5.512 1.00 63.41 N ATOM 0 H LYS A 4 2.313 0.912 -4.911 1.00 12.40 H new ATOM 0 HA LYS A 4 2.350 -1.501 -6.283 1.00 45.32 H new ATOM 0 HB2 LYS A 4 1.031 -0.678 -4.183 1.00 73.40 H new ATOM 0 HB3 LYS A 4 -0.178 -0.136 -5.329 1.00 73.40 H new ATOM 0 HG2 LYS A 4 0.766 -2.943 -5.668 1.00 30.25 H new ATOM 0 HG3 LYS A 4 -0.149 -2.612 -4.211 1.00 30.25 H new ATOM 0 HD2 LYS A 4 -1.415 -1.335 -6.501 1.00 14.20 H new ATOM 0 HD3 LYS A 4 -1.160 -3.038 -6.825 1.00 14.20 H new ATOM 0 HE2 LYS A 4 -2.663 -3.711 -5.238 1.00 30.34 H new ATOM 0 HE3 LYS A 4 -2.189 -2.463 -4.103 1.00 30.34 H new ATOM 0 HZ1 LYS A 4 -4.440 -2.122 -4.890 1.00 63.41 H new ATOM 0 HZ2 LYS A 4 -3.448 -0.843 -5.401 1.00 63.41 H new ATOM 0 HZ3 LYS A 4 -3.907 -2.052 -6.501 1.00 63.41 H new ATOM 95 N TYR A 5 0.993 0.901 -7.965 1.00 11.22 N ATOM 96 CA TYR A 5 0.410 1.272 -9.249 1.00 45.00 C ATOM 97 C TYR A 5 1.078 0.510 -10.390 1.00 51.51 C ATOM 98 O TYR A 5 0.413 0.060 -11.322 1.00 52.33 O ATOM 99 CB TYR A 5 0.546 2.778 -9.478 1.00 50.33 C ATOM 100 CG TYR A 5 0.013 3.615 -8.337 1.00 75.13 C ATOM 101 CD1 TYR A 5 -1.226 3.343 -7.770 1.00 55.25 C ATOM 102 CD2 TYR A 5 0.748 4.677 -7.826 1.00 24.35 C ATOM 103 CE1 TYR A 5 -1.718 4.105 -6.729 1.00 1.44 C ATOM 104 CE2 TYR A 5 0.265 5.443 -6.783 1.00 5.43 C ATOM 105 CZ TYR A 5 -0.968 5.154 -6.238 1.00 53.20 C ATOM 106 OH TYR A 5 -1.454 5.915 -5.199 1.00 43.02 O ATOM 0 H TYR A 5 1.311 1.690 -7.402 1.00 11.22 H new ATOM 0 HA TYR A 5 -0.647 1.008 -9.230 1.00 45.00 H new ATOM 0 HB2 TYR A 5 1.597 3.020 -9.634 1.00 50.33 H new ATOM 0 HB3 TYR A 5 0.018 3.047 -10.393 1.00 50.33 H new ATOM 0 HD1 TYR A 5 -1.815 2.521 -8.150 1.00 55.25 H new ATOM 0 HD2 TYR A 5 1.714 4.908 -8.251 1.00 24.35 H new ATOM 0 HE1 TYR A 5 -2.684 3.881 -6.302 1.00 1.44 H new ATOM 0 HE2 TYR A 5 0.850 6.264 -6.396 1.00 5.43 H new ATOM 0 HH TYR A 5 -0.804 6.612 -4.972 1.00 43.02 H new ATOM 116 N GLU A 6 2.397 0.371 -10.308 1.00 24.44 N ATOM 117 CA GLU A 6 3.156 -0.336 -11.333 1.00 74.22 C ATOM 118 C GLU A 6 2.876 -1.835 -11.280 1.00 24.52 C ATOM 119 O GLU A 6 2.880 -2.515 -12.307 1.00 12.12 O ATOM 120 CB GLU A 6 4.654 -0.079 -11.159 1.00 52.25 C ATOM 121 CG GLU A 6 5.478 -0.429 -12.387 1.00 51.11 C ATOM 122 CD GLU A 6 6.968 -0.273 -12.153 1.00 60.52 C ATOM 123 OE1 GLU A 6 7.513 -1.002 -11.298 1.00 33.24 O ATOM 124 OE2 GLU A 6 7.589 0.576 -12.825 1.00 2.21 O ATOM 0 H GLU A 6 2.962 0.738 -9.543 1.00 24.44 H new ATOM 0 HA GLU A 6 2.841 0.041 -12.306 1.00 74.22 H new ATOM 0 HB2 GLU A 6 4.808 0.972 -10.916 1.00 52.25 H new ATOM 0 HB3 GLU A 6 5.017 -0.659 -10.311 1.00 52.25 H new ATOM 0 HG2 GLU A 6 5.266 -1.457 -12.682 1.00 51.11 H new ATOM 0 HG3 GLU A 6 5.175 0.209 -13.217 1.00 51.11 H new ATOM 131 N ILE A 7 2.636 -2.344 -10.076 1.00 53.01 N ATOM 132 CA ILE A 7 2.354 -3.762 -9.889 1.00 3.23 C ATOM 133 C ILE A 7 1.020 -4.145 -10.519 1.00 34.33 C ATOM 134 O ILE A 7 0.861 -5.249 -11.041 1.00 35.44 O ATOM 135 CB ILE A 7 2.331 -4.139 -8.396 1.00 5.45 C ATOM 136 CG1 ILE A 7 3.757 -4.338 -7.876 1.00 14.34 C ATOM 137 CG2 ILE A 7 1.502 -5.396 -8.179 1.00 44.22 C ATOM 138 CD1 ILE A 7 4.459 -5.533 -8.481 1.00 1.04 C ATOM 0 H ILE A 7 2.631 -1.796 -9.216 1.00 53.01 H new ATOM 0 HA ILE A 7 3.156 -4.311 -10.382 1.00 3.23 H new ATOM 0 HB ILE A 7 1.871 -3.324 -7.838 1.00 5.45 H new ATOM 0 HG12 ILE A 7 4.340 -3.441 -8.084 1.00 14.34 H new ATOM 0 HG13 ILE A 7 3.727 -4.454 -6.793 1.00 14.34 H new ATOM 0 HG21 ILE A 7 1.496 -5.649 -7.119 1.00 44.22 H new ATOM 0 HG22 ILE A 7 0.480 -5.221 -8.516 1.00 44.22 H new ATOM 0 HG23 ILE A 7 1.935 -6.220 -8.746 1.00 44.22 H new ATOM 0 HD11 ILE A 7 5.464 -5.613 -8.067 1.00 1.04 H new ATOM 0 HD12 ILE A 7 3.899 -6.439 -8.251 1.00 1.04 H new ATOM 0 HD13 ILE A 7 4.521 -5.410 -9.562 1.00 1.04 H new ATOM 150 N THR A 8 0.061 -3.225 -10.468 1.00 63.13 N ATOM 151 CA THR A 8 -1.260 -3.466 -11.034 1.00 41.23 C ATOM 152 C THR A 8 -1.159 -4.106 -12.414 1.00 43.00 C ATOM 153 O THR A 8 -2.023 -4.887 -12.813 1.00 55.32 O ATOM 154 CB THR A 8 -2.070 -2.160 -11.145 1.00 30.32 C ATOM 155 OG1 THR A 8 -1.561 -1.357 -12.215 1.00 5.32 O ATOM 156 CG2 THR A 8 -2.012 -1.376 -9.843 1.00 14.23 C ATOM 0 H THR A 8 0.175 -2.306 -10.040 1.00 63.13 H new ATOM 0 HA THR A 8 -1.774 -4.148 -10.357 1.00 41.23 H new ATOM 0 HB THR A 8 -3.109 -2.419 -11.349 1.00 30.32 H new ATOM 0 HG1 THR A 8 -0.689 -0.988 -11.961 1.00 5.32 H new ATOM 0 HG21 THR A 8 -2.591 -0.458 -9.945 1.00 14.23 H new ATOM 0 HG22 THR A 8 -2.428 -1.979 -9.036 1.00 14.23 H new ATOM 0 HG23 THR A 8 -0.976 -1.128 -9.614 1.00 14.23 H new ATOM 164 N THR A 9 -0.096 -3.772 -13.140 1.00 54.41 N ATOM 165 CA THR A 9 0.118 -4.314 -14.476 1.00 13.41 C ATOM 166 C THR A 9 0.112 -5.838 -14.458 1.00 41.12 C ATOM 167 O THR A 9 -0.757 -6.472 -15.057 1.00 54.42 O ATOM 168 CB THR A 9 1.450 -3.823 -15.074 1.00 72.43 C ATOM 169 OG1 THR A 9 2.537 -4.191 -14.217 1.00 75.14 O ATOM 170 CG2 THR A 9 1.435 -2.314 -15.264 1.00 30.12 C ATOM 0 H THR A 9 0.630 -3.129 -12.825 1.00 54.41 H new ATOM 0 HA THR A 9 -0.704 -3.958 -15.098 1.00 13.41 H new ATOM 0 HB THR A 9 1.581 -4.294 -16.048 1.00 72.43 H new ATOM 0 HG1 THR A 9 2.478 -3.687 -13.379 1.00 75.14 H new ATOM 0 HG21 THR A 9 2.386 -1.991 -15.687 1.00 30.12 H new ATOM 0 HG22 THR A 9 0.625 -2.040 -15.940 1.00 30.12 H new ATOM 0 HG23 THR A 9 1.283 -1.827 -14.301 1.00 30.12 H new ATOM 178 N ILE A 10 1.086 -6.420 -13.768 1.00 25.52 N ATOM 179 CA ILE A 10 1.192 -7.871 -13.671 1.00 73.12 C ATOM 180 C ILE A 10 0.208 -8.427 -12.647 1.00 50.40 C ATOM 181 O ILE A 10 -0.183 -9.592 -12.715 1.00 33.33 O ATOM 182 CB ILE A 10 2.618 -8.308 -13.286 1.00 54.32 C ATOM 183 CG1 ILE A 10 2.852 -8.097 -11.789 1.00 42.20 C ATOM 184 CG2 ILE A 10 3.646 -7.539 -14.102 1.00 54.44 C ATOM 185 CD1 ILE A 10 3.248 -6.681 -11.433 1.00 12.11 C ATOM 0 H ILE A 10 1.814 -5.909 -13.268 1.00 25.52 H new ATOM 0 HA ILE A 10 0.952 -8.271 -14.656 1.00 73.12 H new ATOM 0 HB ILE A 10 2.729 -9.370 -13.506 1.00 54.32 H new ATOM 0 HG12 ILE A 10 1.943 -8.359 -11.247 1.00 42.20 H new ATOM 0 HG13 ILE A 10 3.632 -8.780 -11.452 1.00 42.20 H new ATOM 0 HG21 ILE A 10 4.649 -7.859 -13.819 1.00 54.44 H new ATOM 0 HG22 ILE A 10 3.489 -7.735 -15.163 1.00 54.44 H new ATOM 0 HG23 ILE A 10 3.538 -6.471 -13.910 1.00 54.44 H new ATOM 0 HD11 ILE A 10 3.397 -6.605 -10.356 1.00 12.11 H new ATOM 0 HD12 ILE A 10 4.174 -6.422 -11.947 1.00 12.11 H new ATOM 0 HD13 ILE A 10 2.459 -5.995 -11.739 1.00 12.11 H new ATOM 197 N HIS A 11 -0.190 -7.584 -11.699 1.00 41.01 N ATOM 198 CA HIS A 11 -1.131 -7.990 -10.661 1.00 42.11 C ATOM 199 C HIS A 11 -2.402 -8.567 -11.276 1.00 14.00 C ATOM 200 O HIS A 11 -3.146 -9.295 -10.619 1.00 44.14 O ATOM 201 CB HIS A 11 -1.478 -6.801 -9.765 1.00 30.04 C ATOM 202 CG HIS A 11 -2.382 -7.155 -8.624 1.00 2.21 C ATOM 203 ND1 HIS A 11 -2.257 -8.321 -7.899 1.00 34.20 N ATOM 204 CD2 HIS A 11 -3.428 -6.487 -8.083 1.00 24.00 C ATOM 205 CE1 HIS A 11 -3.189 -8.356 -6.963 1.00 23.43 C ATOM 206 NE2 HIS A 11 -3.912 -7.255 -7.053 1.00 2.25 N ATOM 0 H HIS A 11 0.124 -6.616 -11.628 1.00 41.01 H new ATOM 0 HA HIS A 11 -0.657 -8.764 -10.057 1.00 42.11 H new ATOM 0 HB2 HIS A 11 -0.557 -6.374 -9.369 1.00 30.04 H new ATOM 0 HB3 HIS A 11 -1.954 -6.028 -10.369 1.00 30.04 H new ATOM 0 HD2 HIS A 11 -3.810 -5.529 -8.402 1.00 24.00 H new ATOM 0 HE1 HIS A 11 -3.335 -9.150 -6.246 1.00 23.43 H new ATOM 0 HE2 HIS A 11 -4.702 -7.014 -6.454 1.00 2.25 H new ATOM 214 N ASN A 12 -2.646 -8.236 -12.540 1.00 2.31 N ATOM 215 CA ASN A 12 -3.828 -8.720 -13.243 1.00 33.12 C ATOM 216 C ASN A 12 -3.673 -10.190 -13.620 1.00 64.14 C ATOM 217 O ASN A 12 -4.655 -10.877 -13.905 1.00 2.12 O ATOM 218 CB ASN A 12 -4.079 -7.883 -14.499 1.00 31.12 C ATOM 219 CG ASN A 12 -5.050 -6.745 -14.251 1.00 32.12 C ATOM 220 OD1 ASN A 12 -6.221 -6.969 -13.942 1.00 62.24 O ATOM 221 ND2 ASN A 12 -4.567 -5.515 -14.385 1.00 71.41 N ATOM 0 H ASN A 12 -2.040 -7.634 -13.098 1.00 2.31 H new ATOM 0 HA ASN A 12 -4.683 -8.623 -12.574 1.00 33.12 H new ATOM 0 HB2 ASN A 12 -3.133 -7.478 -14.857 1.00 31.12 H new ATOM 0 HB3 ASN A 12 -4.470 -8.525 -15.288 1.00 31.12 H new ATOM 0 HD21 ASN A 12 -5.173 -4.709 -14.230 1.00 71.41 H new ATOM 0 HD22 ASN A 12 -3.590 -5.376 -14.643 1.00 71.41 H new ATOM 228 N LEU A 13 -2.433 -10.667 -13.621 1.00 3.13 N ATOM 229 CA LEU A 13 -2.147 -12.056 -13.963 1.00 33.15 C ATOM 230 C LEU A 13 -1.476 -12.777 -12.797 1.00 55.25 C ATOM 231 O LEU A 13 -1.475 -14.006 -12.733 1.00 24.24 O ATOM 232 CB LEU A 13 -1.253 -12.124 -15.202 1.00 10.43 C ATOM 233 CG LEU A 13 0.231 -11.834 -14.975 1.00 23.41 C ATOM 234 CD1 LEU A 13 1.058 -13.094 -15.180 1.00 31.43 C ATOM 235 CD2 LEU A 13 0.707 -10.726 -15.903 1.00 15.12 C ATOM 0 H LEU A 13 -1.609 -10.112 -13.389 1.00 3.13 H new ATOM 0 HA LEU A 13 -3.093 -12.553 -14.178 1.00 33.15 H new ATOM 0 HB2 LEU A 13 -1.346 -13.119 -15.638 1.00 10.43 H new ATOM 0 HB3 LEU A 13 -1.633 -11.416 -15.939 1.00 10.43 H new ATOM 0 HG LEU A 13 0.362 -11.500 -13.946 1.00 23.41 H new ATOM 0 HD11 LEU A 13 2.112 -12.869 -15.014 1.00 31.43 H new ATOM 0 HD12 LEU A 13 0.735 -13.860 -14.475 1.00 31.43 H new ATOM 0 HD13 LEU A 13 0.921 -13.458 -16.198 1.00 31.43 H new ATOM 0 HD21 LEU A 13 1.765 -10.534 -15.727 1.00 15.12 H new ATOM 0 HD22 LEU A 13 0.561 -11.031 -16.939 1.00 15.12 H new ATOM 0 HD23 LEU A 13 0.136 -9.818 -15.709 1.00 15.12 H new ATOM 247 N PHE A 14 -0.909 -12.003 -11.878 1.00 33.33 N ATOM 248 CA PHE A 14 -0.236 -12.568 -10.714 1.00 12.33 C ATOM 249 C PHE A 14 -1.250 -13.079 -9.694 1.00 2.30 C ATOM 250 O PHE A 14 -0.899 -13.809 -8.767 1.00 74.31 O ATOM 251 CB PHE A 14 0.672 -11.521 -10.066 1.00 3.41 C ATOM 252 CG PHE A 14 2.136 -11.787 -10.271 1.00 60.44 C ATOM 253 CD1 PHE A 14 2.823 -12.644 -9.427 1.00 32.52 C ATOM 254 CD2 PHE A 14 2.825 -11.181 -11.309 1.00 43.31 C ATOM 255 CE1 PHE A 14 4.170 -12.893 -9.613 1.00 52.53 C ATOM 256 CE2 PHE A 14 4.172 -11.425 -11.501 1.00 30.22 C ATOM 257 CZ PHE A 14 4.845 -12.281 -10.651 1.00 63.12 C ATOM 0 H PHE A 14 -0.902 -10.984 -11.916 1.00 33.33 H new ATOM 0 HA PHE A 14 0.371 -13.409 -11.049 1.00 12.33 H new ATOM 0 HB2 PHE A 14 0.429 -10.539 -10.473 1.00 3.41 H new ATOM 0 HB3 PHE A 14 0.464 -11.483 -8.997 1.00 3.41 H new ATOM 0 HD1 PHE A 14 2.300 -13.124 -8.613 1.00 32.52 H new ATOM 0 HD2 PHE A 14 2.304 -10.510 -11.976 1.00 43.31 H new ATOM 0 HE1 PHE A 14 4.693 -13.564 -8.948 1.00 52.53 H new ATOM 0 HE2 PHE A 14 4.698 -10.947 -12.314 1.00 30.22 H new ATOM 0 HZ PHE A 14 5.898 -12.471 -10.798 1.00 63.12 H new ATOM 267 N ARG A 15 -2.508 -12.688 -9.872 1.00 64.32 N ATOM 268 CA ARG A 15 -3.572 -13.105 -8.967 1.00 52.34 C ATOM 269 C ARG A 15 -4.020 -14.531 -9.274 1.00 41.25 C ATOM 270 O ARG A 15 -4.573 -15.218 -8.416 1.00 22.34 O ATOM 271 CB ARG A 15 -4.763 -12.151 -9.074 1.00 54.30 C ATOM 272 CG ARG A 15 -5.569 -12.323 -10.351 1.00 74.11 C ATOM 273 CD ARG A 15 -6.826 -13.145 -10.110 1.00 40.11 C ATOM 274 NE ARG A 15 -7.800 -12.428 -9.291 1.00 22.52 N ATOM 275 CZ ARG A 15 -9.036 -12.862 -9.071 1.00 70.10 C ATOM 276 NH1 ARG A 15 -9.447 -14.003 -9.606 1.00 62.35 N ATOM 277 NH2 ARG A 15 -9.864 -12.154 -8.314 1.00 0.22 N ATOM 0 H ARG A 15 -2.815 -12.084 -10.634 1.00 64.32 H new ATOM 0 HA ARG A 15 -3.182 -13.077 -7.950 1.00 52.34 H new ATOM 0 HB2 ARG A 15 -5.419 -12.305 -8.217 1.00 54.30 H new ATOM 0 HB3 ARG A 15 -4.401 -11.124 -9.018 1.00 54.30 H new ATOM 0 HG2 ARG A 15 -5.843 -11.344 -10.744 1.00 74.11 H new ATOM 0 HG3 ARG A 15 -4.954 -12.810 -11.108 1.00 74.11 H new ATOM 0 HD2 ARG A 15 -7.278 -13.405 -11.067 1.00 40.11 H new ATOM 0 HD3 ARG A 15 -6.559 -14.081 -9.619 1.00 40.11 H new ATOM 0 HE ARG A 15 -7.516 -11.546 -8.865 1.00 22.52 H new ATOM 0 HH11 ARG A 15 -8.814 -14.551 -10.189 1.00 62.35 H new ATOM 0 HH12 ARG A 15 -10.397 -14.334 -9.435 1.00 62.35 H new ATOM 0 HH21 ARG A 15 -9.552 -11.276 -7.900 1.00 0.22 H new ATOM 0 HH22 ARG A 15 -10.813 -12.488 -8.146 1.00 0.22 H new ATOM 291 N LYS A 16 -3.778 -14.969 -10.505 1.00 61.31 N ATOM 292 CA LYS A 16 -4.155 -16.313 -10.927 1.00 64.10 C ATOM 293 C LYS A 16 -3.533 -17.365 -10.014 1.00 4.43 C ATOM 294 O LYS A 16 -4.047 -18.477 -9.891 1.00 25.24 O ATOM 295 CB LYS A 16 -3.719 -16.557 -12.374 1.00 1.24 C ATOM 296 CG LYS A 16 -2.227 -16.796 -12.527 1.00 42.54 C ATOM 297 CD LYS A 16 -1.906 -18.278 -12.625 1.00 13.44 C ATOM 298 CE LYS A 16 -2.088 -18.795 -14.043 1.00 73.42 C ATOM 299 NZ LYS A 16 -0.911 -19.584 -14.501 1.00 41.32 N ATOM 0 H LYS A 16 -3.322 -14.412 -11.228 1.00 61.31 H new ATOM 0 HA LYS A 16 -5.240 -16.396 -10.862 1.00 64.10 H new ATOM 0 HB2 LYS A 16 -4.259 -17.419 -12.767 1.00 1.24 H new ATOM 0 HB3 LYS A 16 -4.005 -15.698 -12.981 1.00 1.24 H new ATOM 0 HG2 LYS A 16 -1.866 -16.285 -13.419 1.00 42.54 H new ATOM 0 HG3 LYS A 16 -1.699 -16.364 -11.677 1.00 42.54 H new ATOM 0 HD2 LYS A 16 -0.879 -18.451 -12.303 1.00 13.44 H new ATOM 0 HD3 LYS A 16 -2.551 -18.837 -11.947 1.00 13.44 H new ATOM 0 HE2 LYS A 16 -2.982 -19.416 -14.091 1.00 73.42 H new ATOM 0 HE3 LYS A 16 -2.247 -17.954 -14.718 1.00 73.42 H new ATOM 0 HZ1 LYS A 16 -1.074 -19.919 -15.472 1.00 41.32 H new ATOM 0 HZ2 LYS A 16 -0.061 -18.984 -14.479 1.00 41.32 H new ATOM 0 HZ3 LYS A 16 -0.774 -20.401 -13.872 1.00 41.32 H new ATOM 313 N LEU A 17 -2.425 -17.005 -9.374 1.00 71.31 N ATOM 314 CA LEU A 17 -1.734 -17.918 -8.470 1.00 5.41 C ATOM 315 C LEU A 17 -2.146 -17.667 -7.023 1.00 1.01 C ATOM 316 O LEU A 17 -2.198 -18.592 -6.211 1.00 40.41 O ATOM 317 CB LEU A 17 -0.219 -17.760 -8.615 1.00 61.31 C ATOM 318 CG LEU A 17 0.409 -16.585 -7.864 1.00 72.42 C ATOM 319 CD1 LEU A 17 0.830 -17.009 -6.466 1.00 23.51 C ATOM 320 CD2 LEU A 17 1.598 -16.033 -8.637 1.00 14.31 C ATOM 0 H LEU A 17 -1.987 -16.088 -9.464 1.00 71.31 H new ATOM 0 HA LEU A 17 -2.015 -18.937 -8.737 1.00 5.41 H new ATOM 0 HB2 LEU A 17 0.256 -18.679 -8.273 1.00 61.31 H new ATOM 0 HB3 LEU A 17 0.015 -17.655 -9.674 1.00 61.31 H new ATOM 0 HG LEU A 17 -0.337 -15.796 -7.772 1.00 72.42 H new ATOM 0 HD11 LEU A 17 1.275 -16.160 -5.947 1.00 23.51 H new ATOM 0 HD12 LEU A 17 -0.043 -17.356 -5.913 1.00 23.51 H new ATOM 0 HD13 LEU A 17 1.560 -17.815 -6.535 1.00 23.51 H new ATOM 0 HD21 LEU A 17 2.033 -15.198 -8.088 1.00 14.31 H new ATOM 0 HD22 LEU A 17 2.347 -16.815 -8.760 1.00 14.31 H new ATOM 0 HD23 LEU A 17 1.267 -15.690 -9.617 1.00 14.31 H new ATOM 332 N THR A 18 -2.441 -16.410 -6.706 1.00 42.12 N ATOM 333 CA THR A 18 -2.850 -16.037 -5.358 1.00 21.31 C ATOM 334 C THR A 18 -4.105 -16.793 -4.935 1.00 45.04 C ATOM 335 O THR A 18 -4.245 -17.185 -3.776 1.00 65.25 O ATOM 336 CB THR A 18 -3.115 -14.524 -5.249 1.00 50.24 C ATOM 337 OG1 THR A 18 -4.234 -14.163 -6.066 1.00 55.30 O ATOM 338 CG2 THR A 18 -1.891 -13.728 -5.677 1.00 51.02 C ATOM 0 H THR A 18 -2.404 -15.633 -7.365 1.00 42.12 H new ATOM 0 HA THR A 18 -2.028 -16.303 -4.694 1.00 21.31 H new ATOM 0 HB THR A 18 -3.335 -14.290 -4.207 1.00 50.24 H new ATOM 0 HG1 THR A 18 -4.276 -14.757 -6.844 1.00 55.30 H new ATOM 0 HG21 THR A 18 -2.102 -12.662 -5.592 1.00 51.02 H new ATOM 0 HG22 THR A 18 -1.048 -13.984 -5.035 1.00 51.02 H new ATOM 0 HG23 THR A 18 -1.645 -13.967 -6.712 1.00 51.02 H new ATOM 346 N HIS A 19 -5.015 -16.995 -5.882 1.00 72.14 N ATOM 347 CA HIS A 19 -6.259 -17.706 -5.608 1.00 1.12 C ATOM 348 C HIS A 19 -5.980 -19.145 -5.183 1.00 51.42 C ATOM 349 O HIS A 19 -6.811 -19.784 -4.538 1.00 54.22 O ATOM 350 CB HIS A 19 -7.162 -17.692 -6.841 1.00 51.05 C ATOM 351 CG HIS A 19 -8.616 -17.538 -6.517 1.00 72.25 C ATOM 352 ND1 HIS A 19 -9.575 -18.449 -6.909 1.00 1.14 N ATOM 353 CD2 HIS A 19 -9.274 -16.573 -5.834 1.00 4.44 C ATOM 354 CE1 HIS A 19 -10.759 -18.049 -6.481 1.00 31.31 C ATOM 355 NE2 HIS A 19 -10.604 -16.913 -5.825 1.00 62.32 N ATOM 0 H HIS A 19 -4.915 -16.677 -6.846 1.00 72.14 H new ATOM 0 HA HIS A 19 -6.767 -17.196 -4.790 1.00 1.12 H new ATOM 0 HB2 HIS A 19 -6.856 -16.876 -7.496 1.00 51.05 H new ATOM 0 HB3 HIS A 19 -7.018 -18.618 -7.397 1.00 51.05 H new ATOM 0 HD2 HIS A 19 -8.834 -15.697 -5.380 1.00 4.44 H new ATOM 0 HE1 HIS A 19 -11.695 -18.564 -6.640 1.00 31.31 H new ATOM 0 HE2 HIS A 19 -11.351 -16.376 -5.384 1.00 62.32 H new ATOM 363 N ARG A 20 -4.806 -19.648 -5.550 1.00 1.30 N ATOM 364 CA ARG A 20 -4.419 -21.011 -5.209 1.00 22.23 C ATOM 365 C ARG A 20 -3.384 -21.018 -4.088 1.00 22.05 C ATOM 366 O ARG A 20 -3.140 -22.049 -3.459 1.00 60.13 O ATOM 367 CB ARG A 20 -3.859 -21.728 -6.439 1.00 23.03 C ATOM 368 CG ARG A 20 -4.822 -21.764 -7.614 1.00 0.11 C ATOM 369 CD ARG A 20 -4.083 -21.707 -8.942 1.00 11.02 C ATOM 370 NE ARG A 20 -4.969 -21.347 -10.046 1.00 4.22 N ATOM 371 CZ ARG A 20 -4.566 -21.245 -11.308 1.00 1.14 C ATOM 372 NH1 ARG A 20 -3.299 -21.475 -11.623 1.00 70.33 N ATOM 373 NH2 ARG A 20 -5.432 -20.912 -12.257 1.00 24.53 N ATOM 0 H ARG A 20 -4.106 -19.132 -6.084 1.00 1.30 H new ATOM 0 HA ARG A 20 -5.308 -21.538 -4.863 1.00 22.23 H new ATOM 0 HB2 ARG A 20 -2.939 -21.234 -6.750 1.00 23.03 H new ATOM 0 HB3 ARG A 20 -3.595 -22.749 -6.165 1.00 23.03 H new ATOM 0 HG2 ARG A 20 -5.420 -22.674 -7.568 1.00 0.11 H new ATOM 0 HG3 ARG A 20 -5.514 -20.924 -7.545 1.00 0.11 H new ATOM 0 HD2 ARG A 20 -3.273 -20.981 -8.875 1.00 11.02 H new ATOM 0 HD3 ARG A 20 -3.626 -22.676 -9.145 1.00 11.02 H new ATOM 0 HE ARG A 20 -5.950 -21.164 -9.837 1.00 4.22 H new ATOM 0 HH11 ARG A 20 -2.631 -21.731 -10.896 1.00 70.33 H new ATOM 0 HH12 ARG A 20 -2.992 -21.396 -12.593 1.00 70.33 H new ATOM 0 HH21 ARG A 20 -6.407 -20.734 -12.018 1.00 24.53 H new ATOM 0 HH22 ARG A 20 -5.122 -20.834 -13.226 1.00 24.53 H new ATOM 387 N LEU A 21 -2.778 -19.862 -3.842 1.00 45.22 N ATOM 388 CA LEU A 21 -1.768 -19.734 -2.797 1.00 0.11 C ATOM 389 C LEU A 21 -2.408 -19.359 -1.464 1.00 53.23 C ATOM 390 O LEU A 21 -1.955 -19.789 -0.403 1.00 55.41 O ATOM 391 CB LEU A 21 -0.729 -18.683 -3.190 1.00 43.42 C ATOM 392 CG LEU A 21 -0.033 -17.961 -2.035 1.00 73.40 C ATOM 393 CD1 LEU A 21 0.713 -18.954 -1.158 1.00 31.44 C ATOM 394 CD2 LEU A 21 0.916 -16.897 -2.565 1.00 42.13 C ATOM 0 H LEU A 21 -2.968 -18.999 -4.352 1.00 45.22 H new ATOM 0 HA LEU A 21 -1.274 -20.699 -2.683 1.00 0.11 H new ATOM 0 HB2 LEU A 21 0.033 -19.166 -3.802 1.00 43.42 H new ATOM 0 HB3 LEU A 21 -1.216 -17.937 -3.818 1.00 43.42 H new ATOM 0 HG LEU A 21 -0.794 -17.470 -1.428 1.00 73.40 H new ATOM 0 HD11 LEU A 21 1.202 -18.423 -0.342 1.00 31.44 H new ATOM 0 HD12 LEU A 21 0.009 -19.679 -0.749 1.00 31.44 H new ATOM 0 HD13 LEU A 21 1.464 -19.473 -1.754 1.00 31.44 H new ATOM 0 HD21 LEU A 21 1.402 -16.394 -1.729 1.00 42.13 H new ATOM 0 HD22 LEU A 21 1.672 -17.365 -3.196 1.00 42.13 H new ATOM 0 HD23 LEU A 21 0.355 -16.168 -3.151 1.00 42.13 H new ATOM 406 N PHE A 22 -3.466 -18.556 -1.527 1.00 23.31 N ATOM 407 CA PHE A 22 -4.170 -18.124 -0.325 1.00 62.22 C ATOM 408 C PHE A 22 -5.226 -19.147 0.083 1.00 12.54 C ATOM 409 O PHE A 22 -5.586 -19.248 1.256 1.00 31.13 O ATOM 410 CB PHE A 22 -4.825 -16.761 -0.555 1.00 11.21 C ATOM 411 CG PHE A 22 -3.877 -15.606 -0.398 1.00 75.10 C ATOM 412 CD1 PHE A 22 -3.613 -15.075 0.854 1.00 10.10 C ATOM 413 CD2 PHE A 22 -3.251 -15.052 -1.503 1.00 15.52 C ATOM 414 CE1 PHE A 22 -2.741 -14.013 1.002 1.00 12.50 C ATOM 415 CE2 PHE A 22 -2.378 -13.990 -1.361 1.00 14.51 C ATOM 416 CZ PHE A 22 -2.124 -13.469 -0.107 1.00 41.42 C ATOM 0 H PHE A 22 -3.854 -18.192 -2.397 1.00 23.31 H new ATOM 0 HA PHE A 22 -3.442 -18.038 0.482 1.00 62.22 H new ATOM 0 HB2 PHE A 22 -5.252 -16.737 -1.558 1.00 11.21 H new ATOM 0 HB3 PHE A 22 -5.651 -16.641 0.146 1.00 11.21 H new ATOM 0 HD1 PHE A 22 -4.094 -15.496 1.725 1.00 10.10 H new ATOM 0 HD2 PHE A 22 -3.447 -15.454 -2.486 1.00 15.52 H new ATOM 0 HE1 PHE A 22 -2.542 -13.609 1.984 1.00 12.50 H new ATOM 0 HE2 PHE A 22 -1.895 -13.568 -2.230 1.00 14.51 H new ATOM 0 HZ PHE A 22 -1.444 -12.638 0.006 1.00 41.42 H new ATOM 426 N ARG A 23 -5.719 -19.901 -0.893 1.00 34.30 N ATOM 427 CA ARG A 23 -6.736 -20.915 -0.636 1.00 42.53 C ATOM 428 C ARG A 23 -6.104 -22.298 -0.508 1.00 54.24 C ATOM 429 O ARG A 23 -6.607 -23.155 0.218 1.00 24.51 O ATOM 430 CB ARG A 23 -7.777 -20.919 -1.757 1.00 44.14 C ATOM 431 CG ARG A 23 -8.563 -19.623 -1.863 1.00 52.32 C ATOM 432 CD ARG A 23 -9.355 -19.556 -3.160 1.00 1.31 C ATOM 433 NE ARG A 23 -10.747 -19.177 -2.932 1.00 61.03 N ATOM 434 CZ ARG A 23 -11.130 -17.947 -2.609 1.00 75.02 C ATOM 435 NH1 ARG A 23 -10.231 -16.982 -2.477 1.00 11.13 N ATOM 436 NH2 ARG A 23 -12.416 -17.680 -2.418 1.00 72.33 N ATOM 0 H ARG A 23 -5.431 -19.830 -1.869 1.00 34.30 H new ATOM 0 HA ARG A 23 -7.228 -20.671 0.306 1.00 42.53 H new ATOM 0 HB2 ARG A 23 -7.276 -21.109 -2.706 1.00 44.14 H new ATOM 0 HB3 ARG A 23 -8.472 -21.743 -1.593 1.00 44.14 H new ATOM 0 HG2 ARG A 23 -9.243 -19.538 -1.015 1.00 52.32 H new ATOM 0 HG3 ARG A 23 -7.879 -18.776 -1.809 1.00 52.32 H new ATOM 0 HD2 ARG A 23 -8.889 -18.836 -3.833 1.00 1.31 H new ATOM 0 HD3 ARG A 23 -9.320 -20.526 -3.657 1.00 1.31 H new ATOM 0 HE ARG A 23 -11.464 -19.896 -3.026 1.00 61.03 H new ATOM 0 HH11 ARG A 23 -9.242 -17.183 -2.624 1.00 11.13 H new ATOM 0 HH12 ARG A 23 -10.528 -16.038 -2.229 1.00 11.13 H new ATOM 0 HH21 ARG A 23 -13.111 -18.420 -2.519 1.00 72.33 H new ATOM 0 HH22 ARG A 23 -12.709 -16.735 -2.170 1.00 72.33 H new ATOM 450 N ARG A 24 -5.001 -22.507 -1.219 1.00 73.15 N ATOM 451 CA ARG A 24 -4.303 -23.786 -1.187 1.00 24.21 C ATOM 452 C ARG A 24 -5.212 -24.915 -1.663 1.00 53.11 C ATOM 453 O ARG A 24 -5.983 -24.747 -2.608 1.00 34.00 O ATOM 454 CB ARG A 24 -3.802 -24.082 0.228 1.00 34.41 C ATOM 455 CG ARG A 24 -2.293 -23.982 0.374 1.00 2.11 C ATOM 456 CD ARG A 24 -1.902 -22.953 1.424 1.00 61.33 C ATOM 457 NE ARG A 24 -1.703 -23.560 2.737 1.00 21.22 N ATOM 458 CZ ARG A 24 -1.617 -22.862 3.864 1.00 53.11 C ATOM 459 NH1 ARG A 24 -1.713 -21.540 3.837 1.00 12.24 N ATOM 460 NH2 ARG A 24 -1.436 -23.486 5.021 1.00 62.34 N ATOM 0 H ARG A 24 -4.572 -21.807 -1.824 1.00 73.15 H new ATOM 0 HA ARG A 24 -3.449 -23.722 -1.862 1.00 24.21 H new ATOM 0 HB2 ARG A 24 -4.272 -23.387 0.923 1.00 34.41 H new ATOM 0 HB3 ARG A 24 -4.120 -25.084 0.515 1.00 34.41 H new ATOM 0 HG2 ARG A 24 -1.888 -24.956 0.649 1.00 2.11 H new ATOM 0 HG3 ARG A 24 -1.851 -23.711 -0.585 1.00 2.11 H new ATOM 0 HD2 ARG A 24 -0.986 -22.449 1.115 1.00 61.33 H new ATOM 0 HD3 ARG A 24 -2.678 -22.190 1.491 1.00 61.33 H new ATOM 0 HE ARG A 24 -1.626 -24.576 2.792 1.00 21.22 H new ATOM 0 HH11 ARG A 24 -1.853 -21.057 2.950 1.00 12.24 H new ATOM 0 HH12 ARG A 24 -1.647 -21.006 4.704 1.00 12.24 H new ATOM 0 HH21 ARG A 24 -1.363 -24.503 5.046 1.00 62.34 H new ATOM 0 HH22 ARG A 24 -1.370 -22.949 5.885 1.00 62.34 H new