USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 Set 1.1: A 32 HIS : +bothHN:sc= 0.203 K(o=1.4,f=-6.9!) USER MOD Set 1.2: B 117 TYR OH : rot 45:sc= 1.18 USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= -0.0141 (180deg=-0.214) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 1.22 K(o=1.2,f=-0.14) USER MOD Single : A 34 THR OG1 : rot -31:sc= 0.442 USER MOD Single : A 35 LYS NZ :NH3+ 173:sc= 0.938 (180deg=0.854) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 37 THR OG1 : rot 30:sc= 0.12 USER MOD Single : A 38 THR OG1 : rot 114:sc= -0.362 USER MOD Single : A 45 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0941) USER MOD Single : B 112 THR OG1 : rot -110:sc= -0.27 USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 9.996 -6.506 -0.144 1.00 15.00 N ATOM 2 CA PHE A 12 10.512 -5.814 1.057 1.00 15.00 C ATOM 3 C PHE A 12 9.870 -4.437 1.193 1.00 15.00 C ATOM 4 O PHE A 12 10.092 -3.551 0.371 1.00 15.00 O ATOM 5 CB PHE A 12 12.051 -5.706 1.013 1.00 15.00 C ATOM 6 CG PHE A 12 12.604 -4.931 -0.157 1.00 15.00 C ATOM 7 CD1 PHE A 12 12.660 -5.494 -1.423 1.00 15.00 C ATOM 8 CD2 PHE A 12 13.074 -3.638 0.015 1.00 15.00 C ATOM 9 CE1 PHE A 12 13.171 -4.782 -2.492 1.00 15.00 C ATOM 10 CE2 PHE A 12 13.586 -2.922 -1.049 1.00 15.00 C ATOM 11 CZ PHE A 12 13.634 -3.494 -2.304 1.00 15.00 C ATOM 0 HA PHE A 12 10.246 -6.404 1.934 1.00 15.00 H new ATOM 0 HB2 PHE A 12 12.393 -5.236 1.935 1.00 15.00 H new ATOM 0 HB3 PHE A 12 12.470 -6.712 0.993 1.00 15.00 H new ATOM 0 HD1 PHE A 12 12.300 -6.501 -1.576 1.00 15.00 H new ATOM 0 HD2 PHE A 12 13.039 -3.185 0.995 1.00 15.00 H new ATOM 0 HE1 PHE A 12 13.208 -5.232 -3.473 1.00 15.00 H new ATOM 0 HE2 PHE A 12 13.948 -1.916 -0.899 1.00 15.00 H new ATOM 0 HZ PHE A 12 14.033 -2.936 -3.138 1.00 15.00 H new ATOM 21 N LEU A 13 9.044 -4.267 2.213 1.00 15.00 N ATOM 22 CA LEU A 13 8.368 -2.998 2.439 1.00 15.00 C ATOM 23 C LEU A 13 8.517 -2.571 3.887 1.00 15.00 C ATOM 24 O LEU A 13 8.846 -3.388 4.750 1.00 15.00 O ATOM 25 CB LEU A 13 6.873 -3.103 2.111 1.00 15.00 C ATOM 26 CG LEU A 13 6.541 -3.600 0.704 1.00 15.00 C ATOM 27 CD1 LEU A 13 5.044 -3.805 0.556 1.00 15.00 C ATOM 28 CD2 LEU A 13 7.044 -2.616 -0.340 1.00 15.00 C ATOM 0 H LEU A 13 8.825 -4.991 2.898 1.00 15.00 H new ATOM 0 HA LEU A 13 8.829 -2.260 1.783 1.00 15.00 H new ATOM 0 HB2 LEU A 13 6.407 -3.773 2.833 1.00 15.00 H new ATOM 0 HB3 LEU A 13 6.419 -2.121 2.247 1.00 15.00 H new ATOM 0 HG LEU A 13 7.041 -4.556 0.549 1.00 15.00 H new ATOM 0 HD11 LEU A 13 4.823 -4.159 -0.451 1.00 15.00 H new ATOM 0 HD12 LEU A 13 4.704 -4.543 1.283 1.00 15.00 H new ATOM 0 HD13 LEU A 13 4.528 -2.860 0.730 1.00 15.00 H new ATOM 0 HD21 LEU A 13 6.799 -2.985 -1.336 1.00 15.00 H new ATOM 0 HD22 LEU A 13 6.569 -1.647 -0.185 1.00 15.00 H new ATOM 0 HD23 LEU A 13 8.125 -2.509 -0.248 1.00 15.00 H new ATOM 40 N PRO A 14 8.292 -1.275 4.151 1.00 15.00 N ATOM 41 CA PRO A 14 8.128 -0.745 5.505 1.00 15.00 C ATOM 42 C PRO A 14 7.291 -1.671 6.383 1.00 15.00 C ATOM 43 O PRO A 14 6.198 -2.084 5.988 1.00 15.00 O ATOM 44 CB PRO A 14 7.375 0.552 5.229 1.00 15.00 C ATOM 45 CG PRO A 14 7.951 1.035 3.950 1.00 15.00 C ATOM 46 CD PRO A 14 8.204 -0.204 3.134 1.00 15.00 C ATOM 0 HA PRO A 14 9.069 -0.625 6.042 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.302 0.380 5.144 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.520 1.276 6.031 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.263 1.709 3.439 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.874 1.590 4.119 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.397 -0.389 2.425 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.124 -0.123 2.556 1.00 15.00 H new ATOM 54 N LYS A 15 7.815 -2.005 7.558 1.00 15.00 N ATOM 55 CA LYS A 15 7.140 -2.914 8.480 1.00 15.00 C ATOM 56 C LYS A 15 5.710 -2.455 8.752 1.00 15.00 C ATOM 57 O LYS A 15 5.486 -1.416 9.373 1.00 15.00 O ATOM 58 CB LYS A 15 7.916 -3.017 9.798 1.00 15.00 C ATOM 59 CG LYS A 15 7.315 -4.003 10.790 1.00 15.00 C ATOM 60 CD LYS A 15 7.335 -5.429 10.254 1.00 15.00 C ATOM 61 CE LYS A 15 8.753 -5.950 10.075 1.00 15.00 C ATOM 62 NZ LYS A 15 9.486 -6.022 11.367 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.712 -1.657 7.897 1.00 15.00 H new ATOM 0 HA LYS A 15 7.104 -3.898 8.013 1.00 15.00 H new ATOM 0 HB2 LYS A 15 8.942 -3.313 9.582 1.00 15.00 H new ATOM 0 HB3 LYS A 15 7.960 -2.031 10.261 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.870 -3.959 11.727 1.00 15.00 H new ATOM 0 HG3 LYS A 15 6.288 -3.713 11.014 1.00 15.00 H new ATOM 0 HD2 LYS A 15 6.793 -6.081 10.938 1.00 15.00 H new ATOM 0 HD3 LYS A 15 6.812 -5.465 9.298 1.00 15.00 H new ATOM 0 HE2 LYS A 15 8.721 -6.940 9.620 1.00 15.00 H new ATOM 0 HE3 LYS A 15 9.294 -5.301 9.387 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 10.355 -6.579 11.242 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.732 -5.061 11.680 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 8.884 -6.476 12.083 1.00 15.00 H new ATOM 76 N GLY A 16 4.755 -3.228 8.258 1.00 15.00 N ATOM 77 CA GLY A 16 3.360 -2.886 8.425 1.00 15.00 C ATOM 78 C GLY A 16 2.650 -2.781 7.096 1.00 15.00 C ATOM 79 O GLY A 16 1.422 -2.856 7.029 1.00 15.00 O ATOM 0 H GLY A 16 4.924 -4.091 7.741 1.00 15.00 H new ATOM 0 HA2 GLY A 16 2.871 -3.641 9.041 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.278 -1.938 8.958 1.00 15.00 H new ATOM 83 N TRP A 17 3.430 -2.607 6.035 1.00 15.00 N ATOM 84 CA TRP A 17 2.887 -2.500 4.690 1.00 15.00 C ATOM 85 C TRP A 17 3.032 -3.813 3.930 1.00 15.00 C ATOM 86 O TRP A 17 4.113 -4.400 3.866 1.00 15.00 O ATOM 87 CB TRP A 17 3.580 -1.382 3.911 1.00 15.00 C ATOM 88 CG TRP A 17 3.343 -0.010 4.456 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.985 0.542 5.518 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.421 0.990 3.973 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.550 1.826 5.722 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.592 2.127 4.791 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.471 1.055 2.931 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.866 3.301 4.603 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.759 2.219 2.756 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.962 3.331 3.580 1.00 15.00 C ATOM 0 H TRP A 17 4.446 -2.537 6.084 1.00 15.00 H new ATOM 0 HA TRP A 17 1.827 -2.266 4.786 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.653 -1.575 3.900 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.240 -1.412 2.876 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.732 0.041 6.116 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.886 2.456 6.450 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.306 0.207 2.283 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.013 4.158 5.244 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 0.027 2.276 1.964 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.392 4.231 3.404 1.00 15.00 H new ATOM 107 N GLU A 18 1.930 -4.248 3.355 1.00 15.00 N ATOM 108 CA GLU A 18 1.884 -5.421 2.502 1.00 15.00 C ATOM 109 C GLU A 18 1.691 -4.989 1.055 1.00 15.00 C ATOM 110 O GLU A 18 1.107 -3.941 0.795 1.00 15.00 O ATOM 111 CB GLU A 18 0.747 -6.342 2.944 1.00 15.00 C ATOM 112 CG GLU A 18 1.158 -7.315 4.037 1.00 15.00 C ATOM 113 CD GLU A 18 0.106 -8.366 4.316 1.00 15.00 C ATOM 114 OE1 GLU A 18 0.139 -9.431 3.669 1.00 15.00 O ATOM 115 OE2 GLU A 18 -0.747 -8.136 5.191 1.00 15.00 O1- ATOM 0 H GLU A 18 1.026 -3.790 3.468 1.00 15.00 H new ATOM 0 HA GLU A 18 2.823 -5.969 2.584 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.086 -5.736 3.300 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.387 -6.904 2.082 1.00 15.00 H new ATOM 0 HG2 GLU A 18 2.087 -7.806 3.749 1.00 15.00 H new ATOM 0 HG3 GLU A 18 1.362 -6.760 4.953 1.00 15.00 H new ATOM 122 N VAL A 19 2.203 -5.759 0.110 1.00 15.00 N ATOM 123 CA VAL A 19 2.007 -5.422 -1.288 1.00 15.00 C ATOM 124 C VAL A 19 1.031 -6.399 -1.951 1.00 15.00 C ATOM 125 O VAL A 19 1.263 -7.609 -1.994 1.00 15.00 O ATOM 126 CB VAL A 19 3.348 -5.353 -2.068 1.00 15.00 C ATOM 127 CG1 VAL A 19 4.001 -6.719 -2.216 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.143 -4.706 -3.426 1.00 15.00 C ATOM 0 H VAL A 19 2.747 -6.605 0.280 1.00 15.00 H new ATOM 0 HA VAL A 19 1.570 -4.424 -1.322 1.00 15.00 H new ATOM 0 HB VAL A 19 4.029 -4.735 -1.482 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.935 -6.618 -2.768 1.00 15.00 H new ATOM 0 HG12 VAL A 19 4.206 -7.133 -1.229 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.330 -7.386 -2.757 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.094 -4.667 -3.958 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.428 -5.292 -4.004 1.00 15.00 H new ATOM 0 HG23 VAL A 19 2.760 -3.694 -3.293 1.00 15.00 H new ATOM 138 N ARG A 20 -0.088 -5.869 -2.423 1.00 15.00 N ATOM 139 CA ARG A 20 -1.070 -6.669 -3.139 1.00 15.00 C ATOM 140 C ARG A 20 -1.209 -6.133 -4.555 1.00 15.00 C ATOM 141 O ARG A 20 -1.277 -4.918 -4.760 1.00 15.00 O ATOM 142 CB ARG A 20 -2.436 -6.632 -2.440 1.00 15.00 C ATOM 143 CG ARG A 20 -3.437 -7.604 -3.057 1.00 15.00 C ATOM 144 CD ARG A 20 -4.882 -7.213 -2.782 1.00 15.00 C ATOM 145 NE ARG A 20 -5.291 -7.434 -1.393 1.00 15.00 N ATOM 146 CZ ARG A 20 -6.409 -8.081 -1.053 1.00 15.00 C ATOM 147 NH1 ARG A 20 -7.170 -8.640 -1.989 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -6.762 -8.180 0.221 1.00 15.00 N ATOM 0 H ARG A 20 -0.339 -4.885 -2.322 1.00 15.00 H new ATOM 0 HA ARG A 20 -0.728 -7.704 -3.157 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.306 -6.871 -1.384 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.839 -5.620 -2.491 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -3.276 -7.650 -4.134 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.255 -8.604 -2.665 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.019 -6.161 -3.030 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -5.537 -7.784 -3.441 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.693 -7.076 -0.649 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -6.901 -8.576 -2.971 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -8.023 -9.133 -1.725 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -6.179 -7.761 0.946 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -7.617 -8.675 0.476 1.00 15.00 H new ATOM 162 N HIS A 21 -1.265 -7.023 -5.530 1.00 15.00 N ATOM 163 CA HIS A 21 -1.365 -6.597 -6.917 1.00 15.00 C ATOM 164 C HIS A 21 -2.829 -6.464 -7.319 1.00 15.00 C ATOM 165 O HIS A 21 -3.604 -7.411 -7.205 1.00 15.00 O ATOM 166 CB HIS A 21 -0.645 -7.567 -7.849 1.00 15.00 C ATOM 167 CG HIS A 21 -0.055 -6.889 -9.045 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.715 -6.761 -10.250 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.137 -6.266 -9.202 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.049 -6.087 -11.094 1.00 15.00 C ATOM 171 NE2 HIS A 21 1.175 -5.778 -10.483 1.00 15.00 N ATOM 0 H HIS A 21 -1.243 -8.033 -5.392 1.00 15.00 H new ATOM 0 HA HIS A 21 -0.880 -5.625 -7.008 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.146 -8.075 -7.297 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.345 -8.334 -8.180 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.913 -6.171 -8.457 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.207 -5.833 -12.112 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.950 -5.259 -10.896 1.00 15.00 H new ATOM 180 N ALA A 22 -3.188 -5.280 -7.787 1.00 15.00 N ATOM 181 CA ALA A 22 -4.560 -4.977 -8.171 1.00 15.00 C ATOM 182 C ALA A 22 -4.820 -5.379 -9.621 1.00 15.00 C ATOM 183 O ALA A 22 -3.904 -5.849 -10.302 1.00 15.00 O ATOM 184 CB ALA A 22 -4.812 -3.487 -7.977 1.00 15.00 C ATOM 0 H ALA A 22 -2.540 -4.502 -7.912 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.243 -5.548 -7.542 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -5.837 -3.251 -8.262 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -4.657 -3.225 -6.930 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.122 -2.917 -8.599 1.00 15.00 H new ATOM 190 N PRO A 23 -6.072 -5.233 -10.117 1.00 15.00 N ATOM 191 CA PRO A 23 -6.362 -5.363 -11.548 1.00 15.00 C ATOM 192 C PRO A 23 -5.571 -4.341 -12.359 1.00 15.00 C ATOM 193 O PRO A 23 -5.350 -4.506 -13.559 1.00 15.00 O ATOM 194 CB PRO A 23 -7.865 -5.091 -11.653 1.00 15.00 C ATOM 195 CG PRO A 23 -8.398 -5.355 -10.288 1.00 15.00 C ATOM 196 CD PRO A 23 -7.297 -4.983 -9.333 1.00 15.00 C ATOM 0 HA PRO A 23 -6.085 -6.341 -11.941 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.060 -4.064 -11.962 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.333 -5.740 -12.393 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.295 -4.765 -10.099 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.676 -6.403 -10.174 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.370 -3.941 -9.021 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.327 -5.590 -8.428 1.00 15.00 H new ATOM 204 N ASN A 24 -5.179 -3.268 -11.679 1.00 15.00 N ATOM 205 CA ASN A 24 -4.242 -2.292 -12.213 1.00 15.00 C ATOM 206 C ASN A 24 -2.919 -2.962 -12.525 1.00 15.00 C ATOM 207 O ASN A 24 -2.499 -3.875 -11.809 1.00 15.00 O ATOM 208 CB ASN A 24 -4.016 -1.166 -11.199 1.00 15.00 C ATOM 209 CG ASN A 24 -5.190 -0.211 -11.113 1.00 15.00 C ATOM 210 OD1 ASN A 24 -5.259 0.770 -11.855 1.00 15.00 O ATOM 211 ND2 ASN A 24 -6.113 -0.475 -10.200 1.00 15.00 N ATOM 0 H ASN A 24 -5.506 -3.052 -10.737 1.00 15.00 H new ATOM 0 HA ASN A 24 -4.660 -1.872 -13.128 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -3.833 -1.600 -10.216 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -3.120 -0.610 -11.474 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -6.916 0.144 -10.093 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -6.020 -1.298 -9.604 1.00 15.00 H new ATOM 218 N GLY A 25 -2.252 -2.506 -13.576 1.00 15.00 N ATOM 219 CA GLY A 25 -0.889 -2.937 -13.834 1.00 15.00 C ATOM 220 C GLY A 25 0.055 -2.299 -12.840 1.00 15.00 C ATOM 221 O GLY A 25 1.114 -1.782 -13.192 1.00 15.00 O ATOM 0 H GLY A 25 -2.629 -1.845 -14.256 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -0.823 -4.023 -13.764 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -0.599 -2.665 -14.849 1.00 15.00 H new ATOM 225 N ARG A 26 -0.354 -2.355 -11.584 1.00 15.00 N ATOM 226 CA ARG A 26 0.267 -1.616 -10.516 1.00 15.00 C ATOM 227 C ARG A 26 -0.057 -2.282 -9.179 1.00 15.00 C ATOM 228 O ARG A 26 -1.215 -2.616 -8.916 1.00 15.00 O ATOM 229 CB ARG A 26 -0.277 -0.186 -10.523 1.00 15.00 C ATOM 230 CG ARG A 26 0.367 0.711 -9.494 1.00 15.00 C ATOM 231 CD ARG A 26 0.132 2.173 -9.821 1.00 15.00 C ATOM 232 NE ARG A 26 0.826 3.045 -8.886 1.00 15.00 N ATOM 233 CZ ARG A 26 1.220 4.284 -9.180 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.934 4.818 -10.362 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.896 4.992 -8.291 1.00 15.00 N ATOM 0 H ARG A 26 -1.142 -2.928 -11.280 1.00 15.00 H new ATOM 0 HA ARG A 26 1.348 -1.600 -10.655 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.128 0.245 -11.513 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -1.352 -0.214 -10.346 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.037 0.486 -8.507 1.00 15.00 H new ATOM 0 HG3 ARG A 26 1.438 0.512 -9.453 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.473 2.380 -10.835 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -0.937 2.386 -9.795 1.00 15.00 H new ATOM 0 HE ARG A 26 1.023 2.688 -7.951 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.410 4.279 -11.052 1.00 15.00 H new ATOM 0 HH12 ARG A 26 1.239 5.767 -10.580 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.116 4.590 -7.380 1.00 15.00 H new ATOM 0 HH22 ARG A 26 2.197 5.940 -8.517 1.00 15.00 H new ATOM 249 N PRO A 27 0.946 -2.503 -8.324 1.00 15.00 N ATOM 250 CA PRO A 27 0.723 -2.986 -6.969 1.00 15.00 C ATOM 251 C PRO A 27 0.526 -1.838 -5.990 1.00 15.00 C ATOM 252 O PRO A 27 1.301 -0.881 -5.982 1.00 15.00 O ATOM 253 CB PRO A 27 2.022 -3.725 -6.631 1.00 15.00 C ATOM 254 CG PRO A 27 3.004 -3.399 -7.717 1.00 15.00 C ATOM 255 CD PRO A 27 2.377 -2.367 -8.612 1.00 15.00 C ATOM 0 HA PRO A 27 -0.171 -3.606 -6.900 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.403 -3.411 -5.659 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.851 -4.800 -6.575 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.933 -3.020 -7.290 1.00 15.00 H new ATOM 0 HG3 PRO A 27 3.256 -4.294 -8.285 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.740 -1.364 -8.387 1.00 15.00 H new ATOM 0 HD3 PRO A 27 2.597 -2.557 -9.663 1.00 15.00 H new ATOM 263 N PHE A 28 -0.513 -1.920 -5.172 1.00 15.00 N ATOM 264 CA PHE A 28 -0.737 -0.896 -4.170 1.00 15.00 C ATOM 265 C PHE A 28 -0.116 -1.325 -2.840 1.00 15.00 C ATOM 266 O PHE A 28 -0.092 -2.512 -2.500 1.00 15.00 O ATOM 267 CB PHE A 28 -2.235 -0.560 -4.011 1.00 15.00 C ATOM 268 CG PHE A 28 -3.148 -1.714 -3.672 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.084 -2.341 -2.438 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.096 -2.147 -4.585 1.00 15.00 C ATOM 271 CE1 PHE A 28 -3.941 -3.376 -2.124 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.955 -3.186 -4.276 1.00 15.00 C ATOM 273 CZ PHE A 28 -4.876 -3.799 -3.044 1.00 15.00 C ATOM 0 H PHE A 28 -1.202 -2.672 -5.183 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.249 0.019 -4.505 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.335 0.196 -3.232 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.585 -0.109 -4.940 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -2.354 -2.015 -1.712 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -4.165 -1.667 -5.550 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -3.879 -3.854 -1.158 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.686 -3.516 -4.999 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.546 -4.610 -2.800 1.00 15.00 H new ATOM 283 N PHE A 29 0.382 -0.351 -2.106 1.00 15.00 N ATOM 284 CA PHE A 29 1.039 -0.580 -0.832 1.00 15.00 C ATOM 285 C PHE A 29 0.055 -0.360 0.295 1.00 15.00 C ATOM 286 O PHE A 29 -0.670 0.639 0.291 1.00 15.00 O ATOM 287 CB PHE A 29 2.219 0.376 -0.713 1.00 15.00 C ATOM 288 CG PHE A 29 3.185 0.212 -1.851 1.00 15.00 C ATOM 289 CD1 PHE A 29 4.143 -0.786 -1.828 1.00 15.00 C ATOM 290 CD2 PHE A 29 3.106 1.036 -2.964 1.00 15.00 C ATOM 291 CE1 PHE A 29 5.003 -0.964 -2.895 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.968 0.868 -4.031 1.00 15.00 C ATOM 293 CZ PHE A 29 4.917 -0.135 -3.997 1.00 15.00 C ATOM 0 H PHE A 29 0.343 0.631 -2.378 1.00 15.00 H new ATOM 0 HA PHE A 29 1.401 -1.606 -0.772 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.854 1.403 -0.691 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.736 0.201 0.231 1.00 15.00 H new ATOM 0 HD1 PHE A 29 4.220 -1.433 -0.967 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.362 1.818 -2.997 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.742 -1.751 -2.867 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.900 1.520 -4.890 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.591 -0.271 -4.830 1.00 15.00 H new ATOM 303 N ILE A 30 0.009 -1.272 1.262 1.00 15.00 N ATOM 304 CA ILE A 30 -1.017 -1.170 2.279 1.00 15.00 C ATOM 305 C ILE A 30 -0.528 -1.317 3.713 1.00 15.00 C ATOM 306 O ILE A 30 0.055 -2.324 4.096 1.00 15.00 O ATOM 307 CB ILE A 30 -2.169 -2.175 2.031 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.620 -3.560 1.687 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.088 -1.683 0.934 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.690 -4.592 1.405 1.00 15.00 C ATOM 0 H ILE A 30 0.648 -2.061 1.358 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.376 -0.146 2.179 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.747 -2.255 2.952 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -0.971 -3.476 0.815 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.001 -3.910 2.513 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.889 -2.406 0.779 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.517 -0.723 1.222 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.521 -1.565 0.010 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.221 -5.547 1.169 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.325 -4.707 2.283 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.295 -4.267 0.559 1.00 15.00 H new ATOM 322 N ASP A 31 -0.831 -0.295 4.504 1.00 15.00 N ATOM 323 CA ASP A 31 -0.507 -0.276 5.925 1.00 15.00 C ATOM 324 C ASP A 31 -1.651 -0.868 6.734 1.00 15.00 C ATOM 325 O ASP A 31 -2.801 -0.447 6.597 1.00 15.00 O ATOM 326 CB ASP A 31 -0.254 1.163 6.388 1.00 15.00 C ATOM 327 CG ASP A 31 -0.121 1.271 7.892 1.00 15.00 C ATOM 328 OD1 ASP A 31 1.008 1.148 8.407 1.00 15.00 O ATOM 329 OD2 ASP A 31 -1.151 1.468 8.566 1.00 15.00 O1- ATOM 0 H ASP A 31 -1.309 0.545 4.178 1.00 15.00 H new ATOM 0 HA ASP A 31 0.392 -0.872 6.082 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.655 1.538 5.918 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -1.073 1.799 6.052 1.00 15.00 H new ATOM 334 N HIS A 32 -1.328 -1.830 7.591 1.00 15.00 N ATOM 335 CA HIS A 32 -2.337 -2.507 8.402 1.00 15.00 C ATOM 336 C HIS A 32 -2.534 -1.834 9.755 1.00 15.00 C ATOM 337 O HIS A 32 -3.388 -2.247 10.543 1.00 15.00 O ATOM 338 CB HIS A 32 -1.961 -3.973 8.616 1.00 15.00 C ATOM 339 CG HIS A 32 -2.215 -4.841 7.427 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.350 -5.597 7.295 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.475 -5.077 6.320 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.304 -6.261 6.159 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.173 -5.969 5.543 1.00 15.00 N ATOM 0 H HIS A 32 -0.375 -2.160 7.743 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.276 -2.444 7.852 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.905 -4.033 8.879 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.523 -4.362 9.465 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -4.112 -5.639 7.972 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.513 -4.644 6.089 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -4.065 -6.933 5.792 1.00 15.00 H new ATOM 0 HE2 HIS A 32 -1.870 -6.342 4.644 1.00 15.00 H new ATOM 352 N ASN A 33 -1.766 -0.791 10.026 1.00 15.00 N ATOM 353 CA ASN A 33 -1.836 -0.122 11.320 1.00 15.00 C ATOM 354 C ASN A 33 -3.009 0.846 11.353 1.00 15.00 C ATOM 355 O ASN A 33 -3.756 0.896 12.330 1.00 15.00 O ATOM 356 CB ASN A 33 -0.532 0.619 11.640 1.00 15.00 C ATOM 357 CG ASN A 33 0.673 -0.303 11.684 1.00 15.00 C ATOM 358 OD1 ASN A 33 0.951 -0.938 12.702 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.418 -0.363 10.590 1.00 15.00 N ATOM 0 H ASN A 33 -1.091 -0.390 9.375 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.983 -0.888 12.081 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -0.365 1.392 10.890 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -0.633 1.124 12.601 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.253 -0.949 10.573 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.157 0.177 9.765 1.00 15.00 H new ATOM 366 N THR A 34 -3.167 1.609 10.283 1.00 15.00 N ATOM 367 CA THR A 34 -4.253 2.575 10.186 1.00 15.00 C ATOM 368 C THR A 34 -5.127 2.289 8.961 1.00 15.00 C ATOM 369 O THR A 34 -6.123 2.970 8.724 1.00 15.00 O ATOM 370 CB THR A 34 -3.698 4.016 10.118 1.00 15.00 C ATOM 371 OG1 THR A 34 -4.764 4.976 10.171 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.882 4.227 8.851 1.00 15.00 C ATOM 0 H THR A 34 -2.556 1.579 9.467 1.00 15.00 H new ATOM 0 HA THR A 34 -4.868 2.480 11.081 1.00 15.00 H new ATOM 0 HB THR A 34 -3.048 4.159 10.982 1.00 15.00 H new ATOM 0 HG1 THR A 34 -5.565 4.599 9.750 1.00 15.00 H new ATOM 0 HG21 THR A 34 -2.503 5.249 8.828 1.00 15.00 H new ATOM 0 HG22 THR A 34 -2.045 3.529 8.837 1.00 15.00 H new ATOM 0 HG23 THR A 34 -3.513 4.054 7.979 1.00 15.00 H new ATOM 380 N LYS A 35 -4.755 1.244 8.217 1.00 15.00 N ATOM 381 CA LYS A 35 -5.421 0.872 6.974 1.00 15.00 C ATOM 382 C LYS A 35 -5.465 2.027 5.977 1.00 15.00 C ATOM 383 O LYS A 35 -6.383 2.845 5.983 1.00 15.00 O ATOM 384 CB LYS A 35 -6.820 0.314 7.249 1.00 15.00 C ATOM 385 CG LYS A 35 -6.782 -0.979 8.044 1.00 15.00 C ATOM 386 CD LYS A 35 -8.174 -1.474 8.398 1.00 15.00 C ATOM 387 CE LYS A 35 -8.116 -2.804 9.132 1.00 15.00 C ATOM 388 NZ LYS A 35 -7.281 -2.730 10.363 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.978 0.631 8.465 1.00 15.00 H new ATOM 0 HA LYS A 35 -4.828 0.082 6.512 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.403 1.056 7.795 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.331 0.140 6.302 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.262 -1.744 7.467 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -6.209 -0.825 8.958 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -8.678 -0.734 9.020 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -8.766 -1.583 7.489 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -9.126 -3.115 9.398 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -7.713 -3.567 8.467 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -7.365 -3.621 10.893 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -6.287 -2.576 10.099 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -7.608 -1.941 10.957 1.00 15.00 H new ATOM 402 N THR A 36 -4.432 2.109 5.150 1.00 15.00 N ATOM 403 CA THR A 36 -4.366 3.112 4.095 1.00 15.00 C ATOM 404 C THR A 36 -3.638 2.559 2.868 1.00 15.00 C ATOM 405 O THR A 36 -2.594 1.919 2.998 1.00 15.00 O ATOM 406 CB THR A 36 -3.644 4.385 4.586 1.00 15.00 C ATOM 407 OG1 THR A 36 -4.271 4.864 5.783 1.00 15.00 O ATOM 408 CG2 THR A 36 -3.675 5.476 3.524 1.00 15.00 C ATOM 0 H THR A 36 -3.623 1.489 5.190 1.00 15.00 H new ATOM 0 HA THR A 36 -5.389 3.368 3.821 1.00 15.00 H new ATOM 0 HB THR A 36 -2.604 4.131 4.789 1.00 15.00 H new ATOM 0 HG1 THR A 36 -3.810 5.671 6.093 1.00 15.00 H new ATOM 0 HG21 THR A 36 -3.159 6.361 3.897 1.00 15.00 H new ATOM 0 HG22 THR A 36 -3.178 5.120 2.622 1.00 15.00 H new ATOM 0 HG23 THR A 36 -4.710 5.729 3.293 1.00 15.00 H new ATOM 416 N THR A 37 -4.210 2.785 1.687 1.00 15.00 N ATOM 417 CA THR A 37 -3.603 2.341 0.437 1.00 15.00 C ATOM 418 C THR A 37 -2.812 3.465 -0.224 1.00 15.00 C ATOM 419 O THR A 37 -3.327 4.570 -0.401 1.00 15.00 O ATOM 420 CB THR A 37 -4.671 1.859 -0.564 1.00 15.00 C ATOM 421 OG1 THR A 37 -5.671 2.869 -0.735 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.320 0.571 -0.099 1.00 15.00 C ATOM 0 H THR A 37 -5.097 3.275 1.571 1.00 15.00 H new ATOM 0 HA THR A 37 -2.936 1.518 0.692 1.00 15.00 H new ATOM 0 HB THR A 37 -4.177 1.667 -1.517 1.00 15.00 H new ATOM 0 HG1 THR A 37 -5.269 3.753 -0.604 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.069 0.257 -0.827 1.00 15.00 H new ATOM 0 HG22 THR A 37 -4.561 -0.205 -0.002 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.798 0.733 0.867 1.00 15.00 H new ATOM 430 N THR A 38 -1.569 3.187 -0.584 1.00 15.00 N ATOM 431 CA THR A 38 -0.769 4.143 -1.330 1.00 15.00 C ATOM 432 C THR A 38 -0.300 3.518 -2.636 1.00 15.00 C ATOM 433 O THR A 38 0.115 2.367 -2.663 1.00 15.00 O ATOM 434 CB THR A 38 0.458 4.622 -0.522 1.00 15.00 C ATOM 435 OG1 THR A 38 1.354 3.531 -0.275 1.00 15.00 O ATOM 436 CG2 THR A 38 0.029 5.219 0.806 1.00 15.00 C ATOM 0 H THR A 38 -1.094 2.310 -0.372 1.00 15.00 H new ATOM 0 HA THR A 38 -1.399 5.009 -1.534 1.00 15.00 H new ATOM 0 HB THR A 38 0.966 5.385 -1.112 1.00 15.00 H new ATOM 0 HG1 THR A 38 2.196 3.684 -0.753 1.00 15.00 H new ATOM 0 HG21 THR A 38 0.909 5.549 1.358 1.00 15.00 H new ATOM 0 HG22 THR A 38 -0.628 6.070 0.627 1.00 15.00 H new ATOM 0 HG23 THR A 38 -0.503 4.467 1.388 1.00 15.00 H new ATOM 444 N TRP A 39 -0.395 4.258 -3.725 1.00 15.00 N ATOM 445 CA TRP A 39 0.139 3.775 -4.989 1.00 15.00 C ATOM 446 C TRP A 39 1.602 4.166 -5.098 1.00 15.00 C ATOM 447 O TRP A 39 2.327 3.704 -5.981 1.00 15.00 O ATOM 448 CB TRP A 39 -0.667 4.317 -6.173 1.00 15.00 C ATOM 449 CG TRP A 39 -2.073 3.811 -6.202 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.175 4.447 -5.710 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.536 2.558 -6.734 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.294 3.678 -5.904 1.00 15.00 N ATOM 453 CE2 TRP A 39 -3.929 2.514 -6.526 1.00 15.00 C ATOM 454 CE3 TRP A 39 -1.916 1.467 -7.369 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -4.710 1.433 -6.920 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -2.699 0.394 -7.759 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.078 0.384 -7.534 1.00 15.00 C ATOM 0 H TRP A 39 -0.829 5.180 -3.763 1.00 15.00 H new ATOM 0 HA TRP A 39 0.058 2.688 -5.017 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.679 5.406 -6.129 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.168 4.041 -7.102 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.167 5.417 -5.236 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.243 3.932 -5.630 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -0.851 1.466 -7.549 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -5.776 1.421 -6.748 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -2.235 -0.451 -8.246 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -4.659 -0.470 -7.851 1.00 15.00 H new ATOM 468 N GLU A 40 2.016 5.039 -4.193 1.00 15.00 N ATOM 469 CA GLU A 40 3.405 5.445 -4.078 1.00 15.00 C ATOM 470 C GLU A 40 4.087 4.605 -3.007 1.00 15.00 C ATOM 471 O GLU A 40 3.560 4.457 -1.901 1.00 15.00 O ATOM 472 CB GLU A 40 3.508 6.931 -3.708 1.00 15.00 C ATOM 473 CG GLU A 40 3.108 7.890 -4.825 1.00 15.00 C ATOM 474 CD GLU A 40 1.659 7.746 -5.251 1.00 15.00 C ATOM 475 OE1 GLU A 40 0.760 7.972 -4.415 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 1.417 7.397 -6.425 1.00 15.00 O ATOM 0 H GLU A 40 1.396 5.486 -3.517 1.00 15.00 H new ATOM 0 HA GLU A 40 3.896 5.293 -5.039 1.00 15.00 H new ATOM 0 HB2 GLU A 40 2.877 7.121 -2.840 1.00 15.00 H new ATOM 0 HB3 GLU A 40 4.534 7.148 -3.410 1.00 15.00 H new ATOM 0 HG2 GLU A 40 3.282 8.914 -4.495 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.752 7.720 -5.688 1.00 15.00 H new ATOM 483 N ASP A 41 5.249 4.059 -3.337 1.00 15.00 N ATOM 484 CA ASP A 41 6.013 3.245 -2.395 1.00 15.00 C ATOM 485 C ASP A 41 6.417 4.080 -1.185 1.00 15.00 C ATOM 486 O ASP A 41 7.068 5.117 -1.330 1.00 15.00 O ATOM 487 CB ASP A 41 7.254 2.670 -3.082 1.00 15.00 C ATOM 488 CG ASP A 41 8.051 1.745 -2.179 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.784 2.249 -1.306 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 7.958 0.513 -2.355 1.00 15.00 O ATOM 0 H ASP A 41 5.687 4.164 -4.252 1.00 15.00 H new ATOM 0 HA ASP A 41 5.387 2.420 -2.055 1.00 15.00 H new ATOM 0 HB2 ASP A 41 6.949 2.125 -3.975 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.894 3.489 -3.411 1.00 15.00 H new ATOM 495 N PRO A 42 6.020 3.649 0.024 1.00 15.00 N ATOM 496 CA PRO A 42 6.278 4.393 1.265 1.00 15.00 C ATOM 497 C PRO A 42 7.760 4.691 1.531 1.00 15.00 C ATOM 498 O PRO A 42 8.077 5.558 2.347 1.00 15.00 O ATOM 499 CB PRO A 42 5.716 3.480 2.358 1.00 15.00 C ATOM 500 CG PRO A 42 4.708 2.634 1.662 1.00 15.00 C ATOM 501 CD PRO A 42 5.242 2.419 0.277 1.00 15.00 C ATOM 0 HA PRO A 42 5.818 5.380 1.218 1.00 15.00 H new ATOM 0 HB2 PRO A 42 6.501 2.872 2.808 1.00 15.00 H new ATOM 0 HB3 PRO A 42 5.260 4.058 3.162 1.00 15.00 H new ATOM 0 HG2 PRO A 42 4.570 1.685 2.180 1.00 15.00 H new ATOM 0 HG3 PRO A 42 3.736 3.127 1.634 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.867 1.528 0.220 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.439 2.293 -0.450 1.00 15.00 H new ATOM 509 N ARG A 43 8.666 3.972 0.872 1.00 15.00 N ATOM 510 CA ARG A 43 10.096 4.223 1.051 1.00 15.00 C ATOM 511 C ARG A 43 10.542 5.420 0.220 1.00 15.00 C ATOM 512 O ARG A 43 11.604 5.996 0.464 1.00 15.00 O ATOM 513 CB ARG A 43 10.937 2.997 0.675 1.00 15.00 C ATOM 514 CG ARG A 43 10.698 1.789 1.561 1.00 15.00 C ATOM 515 CD ARG A 43 11.644 0.652 1.209 1.00 15.00 C ATOM 516 NE ARG A 43 13.043 1.059 1.313 1.00 15.00 N ATOM 517 CZ ARG A 43 14.045 0.240 1.620 1.00 15.00 C ATOM 518 NH1 ARG A 43 13.812 -1.041 1.874 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 15.281 0.717 1.675 1.00 15.00 N ATOM 0 H ARG A 43 8.442 3.222 0.218 1.00 15.00 H new ATOM 0 HA ARG A 43 10.254 4.438 2.108 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.722 2.725 -0.358 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.992 3.265 0.721 1.00 15.00 H new ATOM 0 HG2 ARG A 43 10.834 2.069 2.606 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.666 1.454 1.453 1.00 15.00 H new ATOM 0 HD2 ARG A 43 11.461 -0.192 1.873 1.00 15.00 H new ATOM 0 HD3 ARG A 43 11.439 0.310 0.195 1.00 15.00 H new ATOM 0 HE ARG A 43 13.267 2.039 1.138 1.00 15.00 H new ATOM 0 HH11 ARG A 43 12.859 -1.404 1.835 1.00 15.00 H new ATOM 0 HH12 ARG A 43 14.585 -1.663 2.109 1.00 15.00 H new ATOM 0 HH21 ARG A 43 15.456 1.703 1.483 1.00 15.00 H new ATOM 0 HH22 ARG A 43 16.057 0.098 1.910 1.00 15.00 H new ATOM 533 N LEU A 44 9.747 5.768 -0.782 1.00 15.00 N ATOM 534 CA LEU A 44 10.048 6.916 -1.628 1.00 15.00 C ATOM 535 C LEU A 44 9.628 8.216 -0.951 1.00 15.00 C ATOM 536 O LEU A 44 9.974 9.306 -1.408 1.00 15.00 O ATOM 537 CB LEU A 44 9.360 6.781 -2.987 1.00 15.00 C ATOM 538 CG LEU A 44 9.846 5.612 -3.846 1.00 15.00 C ATOM 539 CD1 LEU A 44 9.064 5.547 -5.147 1.00 15.00 C ATOM 540 CD2 LEU A 44 11.337 5.738 -4.121 1.00 15.00 C ATOM 0 H LEU A 44 8.890 5.273 -1.029 1.00 15.00 H new ATOM 0 HA LEU A 44 11.126 6.943 -1.785 1.00 15.00 H new ATOM 0 HB2 LEU A 44 8.288 6.672 -2.825 1.00 15.00 H new ATOM 0 HB3 LEU A 44 9.505 7.706 -3.544 1.00 15.00 H new ATOM 0 HG LEU A 44 9.676 4.685 -3.298 1.00 15.00 H new ATOM 0 HD11 LEU A 44 9.423 4.710 -5.746 1.00 15.00 H new ATOM 0 HD12 LEU A 44 8.005 5.409 -4.929 1.00 15.00 H new ATOM 0 HD13 LEU A 44 9.202 6.475 -5.701 1.00 15.00 H new ATOM 0 HD21 LEU A 44 11.666 4.898 -4.733 1.00 15.00 H new ATOM 0 HD22 LEU A 44 11.532 6.671 -4.650 1.00 15.00 H new ATOM 0 HD23 LEU A 44 11.883 5.735 -3.177 1.00 15.00 H new ATOM 552 N LYS A 45 8.872 8.094 0.130 1.00 15.00 N ATOM 553 CA LYS A 45 8.421 9.257 0.875 1.00 15.00 C ATOM 554 C LYS A 45 9.265 9.467 2.122 1.00 15.00 C ATOM 555 O LYS A 45 9.181 8.704 3.088 1.00 15.00 O ATOM 556 CB LYS A 45 6.940 9.141 1.256 1.00 15.00 C ATOM 557 CG LYS A 45 5.984 9.451 0.111 1.00 15.00 C ATOM 558 CD LYS A 45 6.304 10.799 -0.515 1.00 15.00 C ATOM 559 CE LYS A 45 5.214 11.260 -1.468 1.00 15.00 C ATOM 560 NZ LYS A 45 3.982 11.671 -0.743 1.00 15.00 N1+ ATOM 0 H LYS A 45 8.559 7.201 0.510 1.00 15.00 H new ATOM 0 HA LYS A 45 8.538 10.123 0.223 1.00 15.00 H new ATOM 0 HB2 LYS A 45 6.745 8.131 1.616 1.00 15.00 H new ATOM 0 HB3 LYS A 45 6.733 9.820 2.083 1.00 15.00 H new ATOM 0 HG2 LYS A 45 6.051 8.669 -0.646 1.00 15.00 H new ATOM 0 HG3 LYS A 45 4.958 9.451 0.479 1.00 15.00 H new ATOM 0 HD2 LYS A 45 6.435 11.542 0.272 1.00 15.00 H new ATOM 0 HD3 LYS A 45 7.250 10.733 -1.052 1.00 15.00 H new ATOM 0 HE2 LYS A 45 5.581 12.096 -2.063 1.00 15.00 H new ATOM 0 HE3 LYS A 45 4.975 10.455 -2.163 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 3.328 12.135 -1.405 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 3.523 10.832 -0.334 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 4.232 12.334 0.018 1.00 15.00 H new ATOM 574 N ILE A 46 10.086 10.500 2.083 1.00 15.00 N ATOM 575 CA ILE A 46 10.914 10.881 3.208 1.00 15.00 C ATOM 576 C ILE A 46 11.231 12.373 3.125 1.00 15.00 C ATOM 577 O ILE A 46 12.001 12.779 2.228 1.00 15.00 O ATOM 578 CB ILE A 46 12.214 10.036 3.290 1.00 15.00 C ATOM 579 CG1 ILE A 46 13.164 10.609 4.347 1.00 15.00 C ATOM 580 CG2 ILE A 46 12.900 9.937 1.931 1.00 15.00 C ATOM 581 CD1 ILE A 46 14.431 9.800 4.535 1.00 15.00 C ATOM 0 H ILE A 46 10.196 11.100 1.266 1.00 15.00 H new ATOM 0 HA ILE A 46 10.358 10.682 4.124 1.00 15.00 H new ATOM 0 HB ILE A 46 11.939 9.025 3.591 1.00 15.00 H new ATOM 0 HG12 ILE A 46 13.433 11.627 4.066 1.00 15.00 H new ATOM 0 HG13 ILE A 46 12.638 10.669 5.300 1.00 15.00 H new ATOM 0 HG21 ILE A 46 13.807 9.339 2.024 1.00 15.00 H new ATOM 0 HG22 ILE A 46 12.226 9.465 1.216 1.00 15.00 H new ATOM 0 HG23 ILE A 46 13.159 10.936 1.580 1.00 15.00 H new ATOM 0 HD11 ILE A 46 15.052 10.268 5.299 1.00 15.00 H new ATOM 0 HD12 ILE A 46 14.173 8.788 4.847 1.00 15.00 H new ATOM 0 HD13 ILE A 46 14.981 9.761 3.594 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -13.013 4.664 -7.898 1.00 15.00 N ATOM 595 CA THR B 112 -12.067 5.378 -7.016 1.00 15.00 C ATOM 596 C THR B 112 -10.639 4.894 -7.261 1.00 15.00 C ATOM 597 O THR B 112 -10.398 3.695 -7.431 1.00 15.00 O ATOM 598 CB THR B 112 -12.446 5.198 -5.522 1.00 15.00 C ATOM 599 OG1 THR B 112 -11.505 5.875 -4.676 1.00 15.00 O ATOM 600 CG2 THR B 112 -12.514 3.727 -5.137 1.00 15.00 C ATOM 0 HA THR B 112 -12.125 6.440 -7.254 1.00 15.00 H new ATOM 0 HB THR B 112 -13.435 5.636 -5.383 1.00 15.00 H new ATOM 0 HG1 THR B 112 -10.970 5.215 -4.188 1.00 15.00 H new ATOM 0 HG21 THR B 112 -12.782 3.638 -4.084 1.00 15.00 H new ATOM 0 HG22 THR B 112 -13.266 3.226 -5.746 1.00 15.00 H new ATOM 0 HG23 THR B 112 -11.543 3.262 -5.305 1.00 15.00 H new ATOM 608 N ALA B 113 -9.700 5.833 -7.317 1.00 15.00 N ATOM 609 CA ALA B 113 -8.293 5.496 -7.496 1.00 15.00 C ATOM 610 C ALA B 113 -7.756 4.730 -6.280 1.00 15.00 C ATOM 611 O ALA B 113 -7.217 3.634 -6.435 1.00 15.00 O ATOM 612 CB ALA B 113 -7.461 6.743 -7.787 1.00 15.00 C ATOM 0 H ALA B 113 -9.888 6.833 -7.241 1.00 15.00 H new ATOM 0 HA ALA B 113 -8.209 4.840 -8.363 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -6.416 6.461 -7.916 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -7.824 7.218 -8.699 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -7.548 7.441 -6.955 1.00 15.00 H new ATOM 618 N PRO B 114 -7.881 5.279 -5.050 1.00 15.00 N ATOM 619 CA PRO B 114 -7.526 4.558 -3.833 1.00 15.00 C ATOM 620 C PRO B 114 -8.670 3.661 -3.367 1.00 15.00 C ATOM 621 O PRO B 114 -9.778 4.141 -3.111 1.00 15.00 O ATOM 622 CB PRO B 114 -7.261 5.671 -2.805 1.00 15.00 C ATOM 623 CG PRO B 114 -7.526 6.965 -3.513 1.00 15.00 C ATOM 624 CD PRO B 114 -8.346 6.629 -4.725 1.00 15.00 C ATOM 0 HA PRO B 114 -6.669 3.900 -3.978 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.911 5.562 -1.937 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.234 5.629 -2.442 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -8.060 7.660 -2.864 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -6.592 7.449 -3.799 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -9.415 6.651 -4.512 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -8.169 7.328 -5.542 1.00 15.00 H new ATOM 632 N PRO B 115 -8.428 2.348 -3.284 1.00 15.00 N ATOM 633 CA PRO B 115 -9.436 1.386 -2.830 1.00 15.00 C ATOM 634 C PRO B 115 -9.749 1.544 -1.344 1.00 15.00 C ATOM 635 O PRO B 115 -8.858 1.835 -0.539 1.00 15.00 O ATOM 636 CB PRO B 115 -8.780 0.029 -3.105 1.00 15.00 C ATOM 637 CG PRO B 115 -7.315 0.299 -3.116 1.00 15.00 C ATOM 638 CD PRO B 115 -7.153 1.699 -3.632 1.00 15.00 C ATOM 0 HA PRO B 115 -10.392 1.518 -3.338 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -9.041 -0.698 -2.336 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.112 -0.383 -4.058 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.893 0.201 -2.116 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -6.792 -0.414 -3.753 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.307 2.203 -3.165 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.978 1.712 -4.708 1.00 15.00 H new ATOM 646 N GLU B 116 -11.009 1.341 -0.981 1.00 15.00 N ATOM 647 CA GLU B 116 -11.423 1.420 0.411 1.00 15.00 C ATOM 648 C GLU B 116 -10.783 0.282 1.202 1.00 15.00 C ATOM 649 O GLU B 116 -10.996 -0.895 0.905 1.00 15.00 O ATOM 650 CB GLU B 116 -12.955 1.401 0.548 1.00 15.00 C ATOM 651 CG GLU B 116 -13.663 0.303 -0.243 1.00 15.00 C ATOM 652 CD GLU B 116 -13.788 0.621 -1.723 1.00 15.00 C ATOM 653 OE1 GLU B 116 -14.714 1.368 -2.098 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -12.959 0.131 -2.513 1.00 15.00 O ATOM 0 H GLU B 116 -11.762 1.120 -1.633 1.00 15.00 H new ATOM 0 HA GLU B 116 -11.081 2.371 0.820 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.209 1.289 1.602 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.345 2.367 0.227 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -13.117 -0.633 -0.123 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -14.658 0.147 0.174 1.00 15.00 H new ATOM 661 N TYR B 117 -9.999 0.637 2.202 1.00 15.00 N ATOM 662 CA TYR B 117 -9.144 -0.326 2.868 1.00 15.00 C ATOM 663 C TYR B 117 -9.695 -0.744 4.229 1.00 15.00 C ATOM 664 O TYR B 117 -9.886 0.082 5.123 1.00 15.00 O ATOM 665 CB TYR B 117 -7.743 0.273 3.033 1.00 15.00 C ATOM 666 CG TYR B 117 -6.686 -0.701 3.519 1.00 15.00 C ATOM 667 CD1 TYR B 117 -7.005 -1.999 3.886 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.363 -0.308 3.624 1.00 15.00 C ATOM 669 CE1 TYR B 117 -6.048 -2.870 4.343 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.395 -1.178 4.079 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.744 -2.457 4.437 1.00 15.00 C ATOM 672 OH TYR B 117 -3.792 -3.332 4.888 1.00 15.00 O ATOM 0 H TYR B 117 -9.937 1.586 2.571 1.00 15.00 H new ATOM 0 HA TYR B 117 -9.102 -1.222 2.249 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.424 0.685 2.075 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.800 1.105 3.735 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -8.030 -2.332 3.811 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.084 0.697 3.345 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.321 -3.876 4.627 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.367 -0.855 4.154 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.911 -4.200 4.449 1.00 15.00 H new ATOM 682 N MET B 118 -9.947 -2.040 4.364 1.00 15.00 N ATOM 683 CA MET B 118 -10.175 -2.656 5.661 1.00 15.00 C ATOM 684 C MET B 118 -9.996 -4.181 5.548 1.00 15.00 C ATOM 685 O MET B 118 -10.884 -4.904 5.106 1.00 15.00 O ATOM 686 CB MET B 118 -11.560 -2.283 6.240 1.00 15.00 C ATOM 687 CG MET B 118 -12.763 -2.904 5.532 1.00 15.00 C ATOM 688 SD MET B 118 -12.865 -2.488 3.779 1.00 15.00 S ATOM 689 CE MET B 118 -14.195 -3.568 3.263 1.00 15.00 C ATOM 0 H MET B 118 -9.999 -2.690 3.580 1.00 15.00 H new ATOM 0 HA MET B 118 -9.436 -2.269 6.363 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.586 -2.579 7.289 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.665 -1.198 6.212 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.716 -3.988 5.637 1.00 15.00 H new ATOM 0 HG3 MET B 118 -13.676 -2.575 6.029 1.00 15.00 H new ATOM 0 HE1 MET B 118 -14.382 -3.431 2.198 1.00 15.00 H new ATOM 0 HE2 MET B 118 -13.916 -4.605 3.452 1.00 15.00 H new ATOM 0 HE3 MET B 118 -15.098 -3.327 3.824 1.00 15.00 H new ATOM 699 N GLU B 119 -8.805 -4.656 5.871 1.00 15.00 N ATOM 700 CA GLU B 119 -8.533 -6.091 5.865 1.00 15.00 C ATOM 701 C GLU B 119 -8.459 -6.596 7.299 1.00 15.00 C ATOM 702 O GLU B 119 -9.459 -7.004 7.888 1.00 15.00 O ATOM 703 CB GLU B 119 -7.210 -6.392 5.155 1.00 15.00 C ATOM 704 CG GLU B 119 -7.149 -5.937 3.708 1.00 15.00 C ATOM 705 CD GLU B 119 -5.766 -6.132 3.120 1.00 15.00 C ATOM 706 OE1 GLU B 119 -4.812 -5.509 3.630 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -5.628 -6.923 2.166 1.00 15.00 O ATOM 0 H GLU B 119 -8.011 -4.075 6.140 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.338 -6.594 5.330 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.400 -5.914 5.706 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -7.030 -7.466 5.192 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.877 -6.495 3.119 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.427 -4.885 3.645 1.00 15.00 H new ATOM 714 N ALA B 120 -7.265 -6.507 7.860 1.00 15.00 N ATOM 715 CA ALA B 120 -7.016 -6.865 9.241 1.00 15.00 C ATOM 716 C ALA B 120 -6.128 -5.803 9.860 1.00 15.00 C ATOM 717 O ALA B 120 -6.526 -5.207 10.879 1.00 15.00 O ATOM 718 CB ALA B 120 -6.365 -8.240 9.334 1.00 15.00 C ATOM 719 OXT ALA B 120 -5.067 -5.520 9.270 1.00 15.00 O ATOM 0 H ALA B 120 -6.436 -6.181 7.363 1.00 15.00 H new ATOM 0 HA ALA B 120 -7.959 -6.916 9.785 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -6.187 -8.488 10.380 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -7.025 -8.986 8.891 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -5.416 -8.231 8.797 1.00 15.00 H new TER 725 ALA B 120