USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot 180:sc= 0.425 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.448 K(o=0.87,f=0) USER MOD Set 2.1: A 7 THR OG1 : rot 160:sc= 0.968 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= -0.0287 USER MOD Single : A 1 MET CE :methyl -165:sc= -0.0265 (180deg=-0.528) USER MOD Single : A 1 MET N :NH3+ 155:sc= 1.23 (180deg=0.754) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 141:sc= 1.03 (180deg=-1.02!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.0349 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 1.25 (180deg=1.07) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00876) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -1.18 K(o=-1.2,f=-0.52) USER MOD Single : A 41 GLN : amide:sc= 1.52 K(o=1.5,f=-1.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.815 K(o=0.81,f=-3.5!) USER MOD Single : A 55 THR OG1 : rot -54:sc= 1.11 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.156 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 78:sc= 1.2 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.316 K(o=-0.32,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.642 4.519 -2.156 1.00 9.67 N ATOM 2 CA MET A 1 -12.532 5.040 -0.775 1.00 10.38 C ATOM 3 C MET A 1 -11.134 5.493 -0.532 1.00 9.62 C ATOM 4 O MET A 1 -10.243 4.826 -1.056 1.00 9.62 O ATOM 5 CB MET A 1 -12.944 3.924 0.200 1.00 13.77 C ATOM 6 CG MET A 1 -12.140 2.631 0.049 1.00 16.29 C ATOM 7 SD MET A 1 -12.406 1.214 1.156 1.00 17.17 S ATOM 8 CE MET A 1 -10.850 0.333 0.839 1.00 16.11 C ATOM 0 H1 MET A 1 -13.429 3.841 -2.210 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.819 5.307 -2.811 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.756 4.043 -2.419 1.00 9.67 H new ATOM 0 HA MET A 1 -13.191 5.895 -0.625 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.834 4.290 1.221 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.001 3.701 0.054 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.302 2.274 -0.968 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.087 2.901 0.128 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.927 -0.688 1.213 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.655 0.312 -0.233 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.032 0.845 1.346 1.00 16.11 H new ATOM 20 N GLN A 2 -10.820 6.503 0.299 1.00 9.27 N ATOM 21 CA GLN A 2 -9.463 6.794 0.646 1.00 9.07 C ATOM 22 C GLN A 2 -8.902 6.076 1.825 1.00 8.72 C ATOM 23 O GLN A 2 -9.482 5.932 2.900 1.00 8.22 O ATOM 24 CB GLN A 2 -9.254 8.311 0.782 1.00 14.46 C ATOM 25 CG GLN A 2 -9.978 8.833 2.024 1.00 17.01 C ATOM 26 CD GLN A 2 -9.801 10.336 2.191 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.234 10.905 3.122 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.383 11.090 1.220 1.00 19.49 N ATOM 0 H GLN A 2 -11.508 7.120 0.732 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.889 6.398 -0.192 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -8.189 8.534 0.852 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.629 8.819 -0.107 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -11.040 8.598 1.952 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.598 8.322 2.908 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.858 10.638 0.439 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.344 12.108 1.273 1.00 19.49 H new ATOM 37 N ILE A 3 -7.625 5.699 1.635 1.00 5.87 N ATOM 38 CA ILE A 3 -6.770 5.119 2.624 1.00 5.07 C ATOM 39 C ILE A 3 -5.779 6.203 2.874 1.00 4.01 C ATOM 40 O ILE A 3 -5.643 7.149 2.100 1.00 4.61 O ATOM 41 CB ILE A 3 -6.195 3.758 2.364 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.327 3.762 1.095 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.375 2.774 2.426 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.497 2.489 0.941 1.00 10.83 C ATOM 0 H ILE A 3 -7.161 5.806 0.733 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.341 4.833 3.507 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.477 3.427 3.114 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.969 3.880 0.222 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.660 4.624 1.119 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.015 1.762 2.243 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.837 2.822 3.412 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.111 3.040 1.667 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.905 2.549 0.028 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.832 2.382 1.798 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.161 1.626 0.887 1.00 10.83 H new ATOM 56 N PHE A 4 -4.951 6.116 3.931 1.00 4.55 N ATOM 57 CA PHE A 4 -3.802 6.939 4.149 1.00 4.68 C ATOM 58 C PHE A 4 -2.662 6.007 3.924 1.00 5.30 C ATOM 59 O PHE A 4 -2.689 4.838 4.307 1.00 5.58 O ATOM 60 CB PHE A 4 -3.842 7.467 5.592 1.00 4.83 C ATOM 61 CG PHE A 4 -4.808 8.580 5.810 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.833 9.660 4.958 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.691 8.542 6.863 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.643 10.716 5.303 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.528 9.573 7.220 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.466 10.677 6.403 1.00 8.90 C ATOM 0 H PHE A 4 -5.092 5.433 4.675 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.737 7.813 3.501 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.096 6.645 6.261 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.844 7.807 5.870 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.241 9.678 4.055 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.730 7.638 7.452 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -5.632 11.605 4.690 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.184 9.520 8.076 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.080 11.536 6.631 1.00 8.90 H new ATOM 76 N VAL A 5 -1.589 6.457 3.251 1.00 4.44 N ATOM 77 CA VAL A 5 -0.305 5.832 3.173 1.00 3.87 C ATOM 78 C VAL A 5 0.742 6.775 3.656 1.00 4.93 C ATOM 79 O VAL A 5 0.834 7.909 3.189 1.00 6.84 O ATOM 80 CB VAL A 5 -0.032 5.471 1.743 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.231 4.600 1.839 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.255 4.719 1.192 1.00 9.13 C ATOM 0 H VAL A 5 -1.623 7.327 2.720 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.291 4.936 3.794 1.00 3.87 H new ATOM 0 HB VAL A 5 0.128 6.310 1.066 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.526 4.275 0.841 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.039 5.179 2.286 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.025 3.727 2.458 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.077 4.447 0.152 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.422 3.816 1.780 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.134 5.360 1.254 1.00 9.13 H new ATOM 92 N LYS A 6 1.495 6.320 4.673 1.00 6.04 N ATOM 93 CA LYS A 6 2.649 6.999 5.177 1.00 6.12 C ATOM 94 C LYS A 6 3.918 6.470 4.603 1.00 6.57 C ATOM 95 O LYS A 6 4.053 5.260 4.428 1.00 5.76 O ATOM 96 CB LYS A 6 2.707 7.104 6.710 1.00 7.45 C ATOM 97 CG LYS A 6 1.813 8.222 7.250 1.00 11.12 C ATOM 98 CD LYS A 6 1.934 8.285 8.774 1.00 14.54 C ATOM 99 CE LYS A 6 3.109 9.141 9.251 1.00 18.84 C ATOM 100 NZ LYS A 6 3.244 9.142 10.724 1.00 20.55 N ATOM 0 H LYS A 6 1.294 5.448 5.162 1.00 6.04 H new ATOM 0 HA LYS A 6 2.537 8.025 4.827 1.00 6.12 H new ATOM 0 HB2 LYS A 6 2.402 6.154 7.149 1.00 7.45 H new ATOM 0 HB3 LYS A 6 3.736 7.283 7.021 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.103 9.177 6.812 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.776 8.043 6.964 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.009 8.686 9.189 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.047 7.274 9.165 1.00 14.54 H new ATOM 0 HE2 LYS A 6 4.031 8.769 8.805 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.976 10.164 8.900 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 4.053 9.735 10.998 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 2.376 9.522 11.152 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 3.398 8.170 11.059 1.00 20.55 H new ATOM 114 N THR A 7 4.873 7.311 4.169 1.00 7.41 N ATOM 115 CA THR A 7 6.114 6.816 3.660 1.00 7.48 C ATOM 116 C THR A 7 7.171 6.696 4.704 1.00 8.75 C ATOM 117 O THR A 7 7.024 6.864 5.913 1.00 8.58 O ATOM 118 CB THR A 7 6.528 7.684 2.509 1.00 9.61 C ATOM 119 OG1 THR A 7 6.865 8.999 2.924 1.00 11.78 O ATOM 120 CG2 THR A 7 5.425 7.852 1.450 1.00 9.17 C ATOM 0 H THR A 7 4.787 8.327 4.170 1.00 7.41 H new ATOM 0 HA THR A 7 5.972 5.794 3.310 1.00 7.48 H new ATOM 0 HB THR A 7 7.388 7.164 2.086 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.419 9.427 2.238 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.788 8.491 0.645 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.157 6.876 1.046 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.548 8.309 1.908 1.00 9.17 H new ATOM 128 N LEU A 8 8.404 6.357 4.288 1.00 9.84 N ATOM 129 CA LEU A 8 9.501 6.242 5.198 1.00 14.15 C ATOM 130 C LEU A 8 9.945 7.495 5.872 1.00 17.37 C ATOM 131 O LEU A 8 10.085 7.604 7.089 1.00 17.01 O ATOM 132 CB LEU A 8 10.738 5.553 4.596 1.00 16.63 C ATOM 133 CG LEU A 8 11.692 4.955 5.644 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.075 3.935 6.616 1.00 18.59 C ATOM 135 CD2 LEU A 8 12.922 4.229 5.074 1.00 19.31 C ATOM 0 H LEU A 8 8.642 6.161 3.316 1.00 9.84 H new ATOM 0 HA LEU A 8 9.054 5.610 5.966 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.409 4.760 3.925 1.00 16.63 H new ATOM 0 HB3 LEU A 8 11.286 6.276 3.991 1.00 16.63 H new ATOM 0 HG LEU A 8 11.965 5.875 6.162 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.840 3.582 7.308 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.269 4.408 7.177 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.678 3.090 6.053 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.530 3.845 5.893 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.596 3.401 4.444 1.00 19.31 H new ATOM 0 HD23 LEU A 8 13.513 4.926 4.480 1.00 19.31 H new ATOM 147 N THR A 9 10.226 8.545 5.080 1.00 18.33 N ATOM 148 CA THR A 9 10.481 9.855 5.596 1.00 19.24 C ATOM 149 C THR A 9 9.283 10.365 6.320 1.00 19.48 C ATOM 150 O THR A 9 9.389 11.083 7.313 1.00 23.14 O ATOM 151 CB THR A 9 10.697 10.742 4.406 1.00 18.97 C ATOM 152 OG1 THR A 9 9.665 10.609 3.439 1.00 20.24 O ATOM 153 CG2 THR A 9 12.045 10.399 3.749 1.00 19.70 C ATOM 0 H THR A 9 10.277 8.484 4.063 1.00 18.33 H new ATOM 0 HA THR A 9 11.333 9.836 6.275 1.00 19.24 H new ATOM 0 HB THR A 9 10.690 11.772 4.763 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.846 11.206 2.683 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.203 11.043 2.884 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.850 10.553 4.468 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.039 9.357 3.429 1.00 19.70 H new ATOM 161 N GLY A 10 8.061 10.136 5.806 1.00 19.43 N ATOM 162 CA GLY A 10 6.852 10.535 6.457 1.00 18.74 C ATOM 163 C GLY A 10 5.883 11.329 5.649 1.00 17.62 C ATOM 164 O GLY A 10 5.317 12.238 6.255 1.00 19.74 O ATOM 0 H GLY A 10 7.910 9.662 4.916 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.344 9.637 6.810 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.118 11.119 7.338 1.00 18.74 H new ATOM 168 N LYS A 11 5.655 11.113 4.342 1.00 13.56 N ATOM 169 CA LYS A 11 4.626 11.887 3.719 1.00 11.91 C ATOM 170 C LYS A 11 3.293 11.243 3.890 1.00 10.18 C ATOM 171 O LYS A 11 3.218 10.016 3.887 1.00 9.10 O ATOM 172 CB LYS A 11 4.723 11.994 2.188 1.00 13.43 C ATOM 173 CG LYS A 11 6.095 12.336 1.603 1.00 16.69 C ATOM 174 CD LYS A 11 6.037 12.576 0.093 1.00 17.92 C ATOM 175 CE LYS A 11 7.292 13.118 -0.595 1.00 20.81 C ATOM 176 NZ LYS A 11 6.946 13.406 -2.005 1.00 21.93 N ATOM 0 H LYS A 11 6.147 10.447 3.747 1.00 13.56 H new ATOM 0 HA LYS A 11 4.746 12.859 4.198 1.00 11.91 H new ATOM 0 HB2 LYS A 11 4.399 11.045 1.761 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.014 12.752 1.855 1.00 13.43 H new ATOM 0 HG2 LYS A 11 6.486 13.226 2.096 1.00 16.69 H new ATOM 0 HG3 LYS A 11 6.790 11.523 1.813 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.774 11.633 -0.386 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.221 13.271 -0.104 1.00 17.92 H new ATOM 0 HE2 LYS A 11 7.642 14.021 -0.095 1.00 20.81 H new ATOM 0 HE3 LYS A 11 8.102 12.390 -0.541 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 7.416 14.284 -2.306 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 7.262 12.620 -2.608 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.916 13.517 -2.094 1.00 21.93 H new ATOM 190 N THR A 12 2.207 12.000 4.128 1.00 9.63 N ATOM 191 CA THR A 12 0.892 11.445 4.211 1.00 9.85 C ATOM 192 C THR A 12 0.252 11.511 2.867 1.00 11.66 C ATOM 193 O THR A 12 -0.044 12.604 2.386 1.00 12.33 O ATOM 194 CB THR A 12 -0.070 12.026 5.205 1.00 10.85 C ATOM 195 OG1 THR A 12 0.522 12.162 6.489 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.309 11.125 5.339 1.00 9.63 C ATOM 0 H THR A 12 2.242 13.010 4.265 1.00 9.63 H new ATOM 0 HA THR A 12 1.078 10.435 4.577 1.00 9.85 H new ATOM 0 HB THR A 12 -0.353 13.012 4.836 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.131 12.545 7.111 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.998 11.559 6.063 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.805 11.042 4.372 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.004 10.135 5.677 1.00 9.63 H new ATOM 204 N ILE A 13 0.214 10.380 2.141 1.00 10.42 N ATOM 205 CA ILE A 13 -0.370 10.257 0.841 1.00 11.84 C ATOM 206 C ILE A 13 -1.788 9.809 0.929 1.00 10.55 C ATOM 207 O ILE A 13 -2.050 8.685 1.354 1.00 11.92 O ATOM 208 CB ILE A 13 0.421 9.356 -0.060 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.885 9.828 -0.091 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.220 9.297 -1.457 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.772 8.711 -0.639 1.00 16.46 C ATOM 0 H ILE A 13 0.612 9.504 2.479 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.350 11.251 0.394 1.00 11.84 H new ATOM 0 HB ILE A 13 0.412 8.336 0.324 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.978 10.718 -0.713 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.210 10.105 0.912 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.366 8.639 -2.099 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.237 8.913 -1.375 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.244 10.298 -1.889 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.809 9.047 -0.660 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.688 7.833 0.001 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.453 8.455 -1.649 1.00 16.46 H new ATOM 223 N THR A 14 -2.758 10.611 0.455 1.00 9.39 N ATOM 224 CA THR A 14 -4.151 10.301 0.370 1.00 9.63 C ATOM 225 C THR A 14 -4.497 9.592 -0.893 1.00 11.20 C ATOM 226 O THR A 14 -4.389 10.108 -2.004 1.00 11.63 O ATOM 227 CB THR A 14 -5.114 11.448 0.451 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.815 12.224 1.602 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.581 11.001 0.566 1.00 11.66 C ATOM 0 H THR A 14 -2.551 11.547 0.105 1.00 9.39 H new ATOM 0 HA THR A 14 -4.272 9.687 1.262 1.00 9.63 H new ATOM 0 HB THR A 14 -5.001 12.014 -0.474 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.440 12.977 1.660 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.225 11.878 0.621 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.850 10.407 -0.307 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.709 10.400 1.467 1.00 11.66 H new ATOM 237 N LEU A 15 -4.751 8.275 -0.791 1.00 8.29 N ATOM 238 CA LEU A 15 -4.720 7.323 -1.858 1.00 9.03 C ATOM 239 C LEU A 15 -6.051 6.670 -2.008 1.00 8.59 C ATOM 240 O LEU A 15 -6.465 5.857 -1.183 1.00 7.79 O ATOM 241 CB LEU A 15 -3.605 6.281 -1.665 1.00 11.08 C ATOM 242 CG LEU A 15 -3.363 5.302 -2.826 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.785 6.196 -3.937 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.612 4.065 -2.307 1.00 15.88 C ATOM 0 H LEU A 15 -4.995 7.846 0.102 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.493 7.861 -2.779 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -2.674 6.812 -1.469 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.834 5.699 -0.772 1.00 11.08 H new ATOM 0 HG LEU A 15 -4.220 4.801 -3.275 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -2.575 5.591 -4.819 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -3.507 6.971 -4.193 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.863 6.660 -3.588 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -2.441 3.371 -3.130 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.655 4.371 -1.885 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.207 3.574 -1.537 1.00 15.88 H new ATOM 256 N GLU A 16 -6.725 6.865 -3.156 1.00 11.04 N ATOM 257 CA GLU A 16 -7.985 6.385 -3.631 1.00 11.50 C ATOM 258 C GLU A 16 -8.108 5.003 -4.174 1.00 10.13 C ATOM 259 O GLU A 16 -7.762 4.745 -5.325 1.00 9.83 O ATOM 260 CB GLU A 16 -8.623 7.375 -4.621 1.00 17.22 C ATOM 261 CG GLU A 16 -10.132 7.140 -4.707 1.00 23.33 C ATOM 262 CD GLU A 16 -10.923 8.157 -5.516 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.419 8.523 -6.611 1.00 28.90 O ATOM 264 OE2 GLU A 16 -12.021 8.648 -5.139 1.00 28.86 O ATOM 0 H GLU A 16 -6.305 7.464 -3.867 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.523 6.313 -2.686 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.425 8.398 -4.302 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.173 7.256 -5.606 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.301 6.153 -5.137 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -10.534 7.120 -3.694 1.00 23.33 H new ATOM 271 N VAL A 17 -8.627 4.083 -3.341 1.00 8.99 N ATOM 272 CA VAL A 17 -8.656 2.683 -3.636 1.00 8.85 C ATOM 273 C VAL A 17 -10.065 2.201 -3.580 1.00 8.04 C ATOM 274 O VAL A 17 -10.916 2.577 -2.776 1.00 8.99 O ATOM 275 CB VAL A 17 -7.755 1.913 -2.716 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.282 2.275 -2.966 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.073 2.352 -1.277 1.00 10.54 C ATOM 0 H VAL A 17 -9.038 4.319 -2.438 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.274 2.516 -4.643 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.911 0.847 -2.881 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.647 1.705 -2.288 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.019 2.036 -3.996 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.135 3.341 -2.791 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.433 1.809 -0.581 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.894 3.422 -1.175 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.118 2.136 -1.053 1.00 10.54 H new ATOM 287 N GLU A 18 -10.420 1.191 -4.394 1.00 7.29 N ATOM 288 CA GLU A 18 -11.586 0.379 -4.237 1.00 7.08 C ATOM 289 C GLU A 18 -11.148 -0.827 -3.479 1.00 6.45 C ATOM 290 O GLU A 18 -10.033 -1.294 -3.706 1.00 5.28 O ATOM 291 CB GLU A 18 -12.093 -0.028 -5.632 1.00 10.28 C ATOM 292 CG GLU A 18 -13.018 0.935 -6.379 1.00 12.65 C ATOM 293 CD GLU A 18 -14.425 0.977 -5.799 1.00 14.15 C ATOM 294 OE1 GLU A 18 -15.133 -0.039 -6.029 1.00 18.17 O ATOM 295 OE2 GLU A 18 -14.817 1.928 -5.072 1.00 14.33 O ATOM 0 H GLU A 18 -9.862 0.927 -5.206 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.389 0.899 -3.715 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.222 -0.208 -6.262 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.616 -0.979 -5.531 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.589 1.937 -6.352 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.071 0.640 -7.427 1.00 12.65 H new ATOM 302 N PRO A 19 -11.895 -1.377 -2.569 1.00 7.24 N ATOM 303 CA PRO A 19 -11.457 -2.515 -1.814 1.00 7.07 C ATOM 304 C PRO A 19 -11.289 -3.708 -2.691 1.00 6.65 C ATOM 305 O PRO A 19 -10.526 -4.561 -2.238 1.00 6.37 O ATOM 306 CB PRO A 19 -12.527 -2.721 -0.745 1.00 7.61 C ATOM 307 CG PRO A 19 -13.788 -1.989 -1.232 1.00 8.16 C ATOM 308 CD PRO A 19 -13.218 -0.917 -2.175 1.00 7.49 C ATOM 0 HA PRO A 19 -10.478 -2.359 -1.360 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.728 -3.782 -0.599 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.196 -2.324 0.215 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.471 -2.662 -1.751 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.343 -1.546 -0.405 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.859 -0.786 -3.047 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.160 0.049 -1.674 1.00 7.49 H new ATOM 316 N SER A 20 -11.802 -3.734 -3.934 1.00 6.80 N ATOM 317 CA SER A 20 -11.325 -4.659 -4.914 1.00 6.28 C ATOM 318 C SER A 20 -9.947 -4.544 -5.469 1.00 8.45 C ATOM 319 O SER A 20 -9.460 -5.415 -6.188 1.00 7.26 O ATOM 320 CB SER A 20 -12.355 -4.569 -6.052 1.00 8.57 C ATOM 321 OG SER A 20 -12.360 -3.245 -6.565 1.00 11.13 O ATOM 0 H SER A 20 -12.545 -3.116 -4.260 1.00 6.80 H new ATOM 0 HA SER A 20 -11.229 -5.612 -4.394 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.107 -5.278 -6.842 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.346 -4.835 -5.685 1.00 8.57 H new ATOM 0 HG SER A 20 -13.013 -3.179 -7.293 1.00 11.13 H new ATOM 327 N ASP A 21 -9.178 -3.468 -5.223 1.00 7.50 N ATOM 328 CA ASP A 21 -7.845 -3.323 -5.721 1.00 7.70 C ATOM 329 C ASP A 21 -6.898 -4.247 -5.036 1.00 7.08 C ATOM 330 O ASP A 21 -6.956 -4.373 -3.814 1.00 8.11 O ATOM 331 CB ASP A 21 -7.316 -1.882 -5.634 1.00 11.00 C ATOM 332 CG ASP A 21 -8.001 -0.819 -6.481 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.246 -1.104 -7.684 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.491 0.190 -5.906 1.00 14.36 O ATOM 0 H ASP A 21 -9.492 -2.676 -4.662 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.903 -3.586 -6.777 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.373 -1.567 -4.592 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.260 -1.896 -5.905 1.00 11.00 H new ATOM 339 N THR A 22 -6.035 -4.912 -5.825 1.00 5.37 N ATOM 340 CA THR A 22 -5.049 -5.791 -5.278 1.00 6.01 C ATOM 341 C THR A 22 -3.841 -5.053 -4.812 1.00 8.01 C ATOM 342 O THR A 22 -3.544 -4.020 -5.411 1.00 8.11 O ATOM 343 CB THR A 22 -4.602 -6.965 -6.097 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.983 -6.525 -7.296 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.829 -7.774 -6.551 1.00 9.65 C ATOM 0 H THR A 22 -6.020 -4.841 -6.842 1.00 5.37 H new ATOM 0 HA THR A 22 -5.610 -6.229 -4.453 1.00 6.01 H new ATOM 0 HB THR A 22 -3.919 -7.552 -5.482 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.695 -7.302 -7.820 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.503 -8.627 -7.146 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.375 -8.129 -5.677 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.481 -7.140 -7.152 1.00 9.65 H new ATOM 353 N ILE A 23 -3.056 -5.532 -3.830 1.00 8.32 N ATOM 354 CA ILE A 23 -1.882 -4.891 -3.323 1.00 9.92 C ATOM 355 C ILE A 23 -0.908 -4.497 -4.380 1.00 10.01 C ATOM 356 O ILE A 23 -0.378 -3.404 -4.187 1.00 8.71 O ATOM 357 CB ILE A 23 -1.322 -5.706 -2.195 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.221 -5.797 -0.950 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.013 -5.087 -1.747 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.794 -4.492 -0.397 1.00 12.30 C ATOM 0 H ILE A 23 -3.253 -6.418 -3.364 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.157 -3.922 -2.907 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.220 -6.716 -2.592 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.055 -6.458 -1.185 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.649 -6.276 -0.156 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.428 -5.673 -0.927 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.712 -5.086 -2.583 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.155 -4.063 -1.413 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.407 -4.706 0.479 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.978 -3.827 -0.115 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.406 -4.011 -1.160 1.00 12.30 H new ATOM 372 N GLU A 24 -0.700 -5.288 -5.447 1.00 9.54 N ATOM 373 CA GLU A 24 -0.010 -5.043 -6.675 1.00 11.81 C ATOM 374 C GLU A 24 -0.412 -3.777 -7.350 1.00 11.14 C ATOM 375 O GLU A 24 0.499 -3.055 -7.751 1.00 10.62 O ATOM 376 CB GLU A 24 -0.215 -6.259 -7.594 1.00 19.24 C ATOM 377 CG GLU A 24 0.649 -6.413 -8.847 1.00 27.76 C ATOM 378 CD GLU A 24 0.212 -7.425 -9.897 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.949 -7.430 -10.387 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.085 -8.209 -10.359 1.00 36.51 O ATOM 0 H GLU A 24 -1.073 -6.237 -5.441 1.00 9.54 H new ATOM 0 HA GLU A 24 1.047 -4.909 -6.446 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.073 -7.154 -6.988 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.257 -6.254 -7.915 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.714 -5.438 -9.330 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.657 -6.678 -8.527 1.00 27.76 H new ATOM 387 N ASN A 25 -1.701 -3.407 -7.452 1.00 9.43 N ATOM 388 CA ASN A 25 -2.277 -2.274 -8.108 1.00 10.96 C ATOM 389 C ASN A 25 -2.377 -1.126 -7.164 1.00 9.68 C ATOM 390 O ASN A 25 -2.259 0.004 -7.635 1.00 9.33 O ATOM 391 CB ASN A 25 -3.717 -2.605 -8.536 1.00 16.78 C ATOM 392 CG ASN A 25 -3.674 -3.464 -9.792 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.833 -2.924 -10.885 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.481 -4.799 -9.615 1.00 24.70 N ATOM 0 H ASN A 25 -2.427 -3.977 -7.018 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.647 -2.026 -8.962 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.236 -3.133 -7.736 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.274 -1.687 -8.726 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.461 -5.423 -10.422 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.356 -5.176 -8.676 1.00 24.70 H new ATOM 401 N VAL A 26 -2.455 -1.359 -5.841 1.00 6.52 N ATOM 402 CA VAL A 26 -2.224 -0.304 -4.904 1.00 5.53 C ATOM 403 C VAL A 26 -0.824 0.196 -5.007 1.00 4.42 C ATOM 404 O VAL A 26 -0.542 1.382 -5.169 1.00 3.40 O ATOM 405 CB VAL A 26 -2.555 -0.828 -3.538 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.137 0.126 -2.406 1.00 7.25 C ATOM 407 CG2 VAL A 26 -4.059 -1.100 -3.368 1.00 8.12 C ATOM 0 H VAL A 26 -2.675 -2.264 -5.425 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.861 0.555 -5.117 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.987 -1.755 -3.463 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.404 -0.312 -1.444 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.060 0.287 -2.445 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.651 1.080 -2.526 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.249 -1.478 -2.363 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.615 -0.175 -3.519 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.380 -1.840 -4.101 1.00 8.12 H new ATOM 417 N LYS A 27 0.206 -0.667 -4.951 1.00 2.64 N ATOM 418 CA LYS A 27 1.581 -0.378 -5.218 1.00 4.14 C ATOM 419 C LYS A 27 1.845 0.303 -6.516 1.00 5.58 C ATOM 420 O LYS A 27 2.740 1.132 -6.676 1.00 4.11 O ATOM 421 CB LYS A 27 2.505 -1.606 -5.159 1.00 3.97 C ATOM 422 CG LYS A 27 2.734 -2.039 -3.710 1.00 7.45 C ATOM 423 CD LYS A 27 3.766 -3.152 -3.516 1.00 9.02 C ATOM 424 CE LYS A 27 3.483 -4.500 -4.183 1.00 12.90 C ATOM 425 NZ LYS A 27 4.557 -5.516 -4.116 1.00 15.47 N ATOM 0 H LYS A 27 0.064 -1.645 -4.699 1.00 2.64 H new ATOM 0 HA LYS A 27 1.812 0.307 -4.403 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.064 -2.427 -5.724 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.460 -1.372 -5.629 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.049 -1.169 -3.134 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.783 -2.371 -3.293 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.726 -2.789 -3.884 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.879 -3.323 -2.446 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.587 -4.922 -3.729 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.253 -4.318 -5.233 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.190 -6.431 -4.448 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.351 -5.222 -4.720 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.885 -5.610 -3.134 1.00 15.47 H new ATOM 439 N ALA A 28 1.014 0.002 -7.530 1.00 6.61 N ATOM 440 CA ALA A 28 0.977 0.653 -8.803 1.00 7.74 C ATOM 441 C ALA A 28 0.515 2.067 -8.721 1.00 9.17 C ATOM 442 O ALA A 28 1.115 2.939 -9.347 1.00 11.45 O ATOM 443 CB ALA A 28 0.142 -0.173 -9.796 1.00 7.68 C ATOM 0 H ALA A 28 0.323 -0.745 -7.455 1.00 6.61 H new ATOM 0 HA ALA A 28 2.001 0.706 -9.174 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.121 0.332 -10.762 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.588 -1.161 -9.913 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.875 -0.276 -9.418 1.00 7.68 H new ATOM 449 N LYS A 29 -0.488 2.361 -7.874 1.00 8.96 N ATOM 450 CA LYS A 29 -1.001 3.687 -7.723 1.00 7.90 C ATOM 451 C LYS A 29 0.038 4.520 -7.054 1.00 6.92 C ATOM 452 O LYS A 29 0.201 5.710 -7.318 1.00 6.87 O ATOM 453 CB LYS A 29 -2.280 3.730 -6.871 1.00 10.28 C ATOM 454 CG LYS A 29 -3.495 3.019 -7.469 1.00 14.94 C ATOM 455 CD LYS A 29 -4.719 3.235 -6.576 1.00 19.69 C ATOM 456 CE LYS A 29 -5.884 2.429 -7.152 1.00 22.63 C ATOM 457 NZ LYS A 29 -6.461 3.075 -8.353 1.00 24.98 N ATOM 0 H LYS A 29 -0.950 1.668 -7.285 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.249 4.064 -8.715 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.063 3.286 -5.899 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.542 4.773 -6.694 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.693 3.400 -8.471 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.291 1.953 -7.568 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.505 2.917 -5.556 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.975 4.294 -6.533 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.541 1.427 -7.408 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -6.658 2.316 -6.393 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.280 2.525 -8.683 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.766 4.041 -8.115 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.744 3.114 -9.105 1.00 24.98 H new ATOM 471 N ILE A 30 0.822 3.949 -6.122 1.00 4.57 N ATOM 472 CA ILE A 30 1.754 4.668 -5.309 1.00 5.58 C ATOM 473 C ILE A 30 3.006 4.951 -6.065 1.00 7.26 C ATOM 474 O ILE A 30 3.611 6.019 -5.988 1.00 9.46 O ATOM 475 CB ILE A 30 2.046 3.994 -4.001 1.00 5.36 C ATOM 476 CG1 ILE A 30 0.834 3.773 -3.080 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.156 4.708 -3.212 1.00 2.78 C ATOM 478 CD1 ILE A 30 0.857 2.732 -1.962 1.00 2.00 C ATOM 0 H ILE A 30 0.806 2.948 -5.927 1.00 4.57 H new ATOM 0 HA ILE A 30 1.277 5.615 -5.056 1.00 5.58 H new ATOM 0 HB ILE A 30 2.381 3.004 -4.310 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.612 4.733 -2.614 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -0.011 3.528 -3.723 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.331 4.182 -2.273 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.074 4.715 -3.800 1.00 2.78 H new ATOM 0 HG23 ILE A 30 2.852 5.733 -3.003 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.098 2.742 -1.436 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.026 1.743 -2.389 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.659 2.967 -1.262 1.00 2.00 H new ATOM 490 N GLN A 31 3.431 4.017 -6.935 1.00 7.06 N ATOM 491 CA GLN A 31 4.314 4.197 -8.045 1.00 8.67 C ATOM 492 C GLN A 31 4.020 5.315 -8.985 1.00 10.90 C ATOM 493 O GLN A 31 4.892 6.125 -9.294 1.00 9.63 O ATOM 494 CB GLN A 31 4.506 2.975 -8.958 1.00 9.12 C ATOM 495 CG GLN A 31 5.567 3.045 -10.059 1.00 10.76 C ATOM 496 CD GLN A 31 5.333 1.965 -11.106 1.00 13.78 C ATOM 497 OE1 GLN A 31 4.516 1.053 -10.989 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.129 2.063 -12.204 1.00 14.76 N ATOM 0 H GLN A 31 3.127 3.047 -6.851 1.00 7.06 H new ATOM 0 HA GLN A 31 5.209 4.418 -7.463 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.743 2.121 -8.323 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.548 2.763 -9.434 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.543 4.027 -10.531 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.559 2.926 -9.623 1.00 10.76 H new ATOM 0 HE21 GLN A 31 6.800 2.827 -12.281 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.055 1.372 -12.951 1.00 14.76 H new ATOM 507 N ASP A 32 2.746 5.325 -9.416 1.00 10.93 N ATOM 508 CA ASP A 32 2.053 6.324 -10.169 1.00 14.01 C ATOM 509 C ASP A 32 2.018 7.660 -9.511 1.00 14.04 C ATOM 510 O ASP A 32 2.158 8.662 -10.211 1.00 13.39 O ATOM 511 CB ASP A 32 0.711 5.712 -10.605 1.00 18.01 C ATOM 512 CG ASP A 32 -0.006 6.609 -11.603 1.00 24.33 C ATOM 513 OD1 ASP A 32 0.628 6.758 -12.681 1.00 25.17 O ATOM 514 OD2 ASP A 32 -1.143 7.084 -11.339 1.00 26.29 O ATOM 0 H ASP A 32 2.132 4.537 -9.210 1.00 10.93 H new ATOM 0 HA ASP A 32 2.598 6.588 -11.075 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.883 4.732 -11.051 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.078 5.557 -9.731 1.00 18.01 H new ATOM 519 N LYS A 33 1.959 7.754 -8.171 1.00 14.22 N ATOM 520 CA LYS A 33 2.060 8.992 -7.463 1.00 14.00 C ATOM 521 C LYS A 33 3.400 9.637 -7.373 1.00 12.37 C ATOM 522 O LYS A 33 3.699 10.720 -7.873 1.00 12.17 O ATOM 523 CB LYS A 33 1.443 8.992 -6.054 1.00 18.62 C ATOM 524 CG LYS A 33 -0.079 8.840 -6.045 1.00 24.00 C ATOM 525 CD LYS A 33 -0.798 9.391 -4.811 1.00 27.61 C ATOM 526 CE LYS A 33 -2.312 9.597 -4.876 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.564 10.927 -5.474 1.00 30.06 N ATOM 0 H LYS A 33 1.837 6.945 -7.562 1.00 14.22 H new ATOM 0 HA LYS A 33 1.459 9.600 -8.139 1.00 14.00 H new ATOM 0 HB2 LYS A 33 1.883 8.180 -5.475 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.709 9.922 -5.551 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -0.480 9.338 -6.928 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.320 7.781 -6.139 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.591 8.717 -3.979 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.344 10.351 -4.564 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -2.778 8.815 -5.475 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.748 9.538 -3.879 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -3.589 11.094 -5.530 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.126 11.662 -4.883 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.155 10.961 -6.429 1.00 30.06 H new ATOM 541 N GLU A 34 4.225 8.935 -6.575 1.00 10.11 N ATOM 542 CA GLU A 34 5.529 9.306 -6.118 1.00 10.07 C ATOM 543 C GLU A 34 6.655 8.874 -6.993 1.00 9.32 C ATOM 544 O GLU A 34 7.553 9.698 -7.156 1.00 11.61 O ATOM 545 CB GLU A 34 5.699 8.751 -4.694 1.00 14.77 C ATOM 546 CG GLU A 34 5.049 9.525 -3.544 1.00 18.75 C ATOM 547 CD GLU A 34 5.629 10.929 -3.444 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.881 11.048 -3.373 1.00 25.19 O ATOM 549 OE2 GLU A 34 4.906 11.944 -3.631 1.00 21.95 O ATOM 0 H GLU A 34 3.950 8.020 -6.217 1.00 10.11 H new ATOM 0 HA GLU A 34 5.583 10.394 -6.141 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.303 7.736 -4.681 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.767 8.679 -4.488 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.972 9.582 -3.700 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.207 8.993 -2.606 1.00 18.75 H new ATOM 556 N GLY A 35 6.627 7.679 -7.610 1.00 7.22 N ATOM 557 CA GLY A 35 7.657 7.270 -8.513 1.00 6.29 C ATOM 558 C GLY A 35 8.613 6.347 -7.841 1.00 6.93 C ATOM 559 O GLY A 35 9.817 6.596 -7.792 1.00 7.41 O ATOM 0 H GLY A 35 5.885 6.991 -7.482 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.214 6.776 -9.377 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.190 8.145 -8.885 1.00 6.29 H new ATOM 563 N ILE A 36 8.031 5.369 -7.124 1.00 5.86 N ATOM 564 CA ILE A 36 8.764 4.398 -6.373 1.00 6.07 C ATOM 565 C ILE A 36 8.424 3.089 -6.998 1.00 6.36 C ATOM 566 O ILE A 36 7.240 2.782 -6.866 1.00 6.18 O ATOM 567 CB ILE A 36 8.421 4.489 -4.915 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.884 5.844 -4.352 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.169 3.403 -4.124 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.166 6.277 -3.075 1.00 9.49 C ATOM 0 H ILE A 36 7.020 5.250 -7.065 1.00 5.86 H new ATOM 0 HA ILE A 36 9.843 4.552 -6.403 1.00 6.07 H new ATOM 0 HB ILE A 36 7.342 4.368 -4.818 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.954 5.794 -4.153 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.737 6.609 -5.114 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.912 3.480 -3.068 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.883 2.419 -4.497 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.244 3.539 -4.246 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.554 7.242 -2.748 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.097 6.363 -3.270 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.334 5.535 -2.294 1.00 9.49 H new ATOM 582 N PRO A 37 9.190 2.380 -7.773 1.00 8.65 N ATOM 583 CA PRO A 37 8.737 1.175 -8.404 1.00 9.18 C ATOM 584 C PRO A 37 8.265 0.139 -7.443 1.00 9.85 C ATOM 585 O PRO A 37 8.636 0.175 -6.271 1.00 8.51 O ATOM 586 CB PRO A 37 10.011 0.801 -9.158 1.00 11.42 C ATOM 587 CG PRO A 37 10.539 2.130 -9.721 1.00 9.27 C ATOM 588 CD PRO A 37 10.277 3.021 -8.497 1.00 8.33 C ATOM 0 HA PRO A 37 7.852 1.281 -9.032 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.740 0.335 -8.496 1.00 11.42 H new ATOM 0 HB3 PRO A 37 9.803 0.088 -9.956 1.00 11.42 H new ATOM 0 HG2 PRO A 37 11.594 2.084 -9.992 1.00 9.27 H new ATOM 0 HG3 PRO A 37 9.996 2.459 -10.607 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.168 3.104 -7.874 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.004 4.032 -8.799 1.00 8.33 H new ATOM 596 N PRO A 38 7.469 -0.830 -7.786 1.00 8.71 N ATOM 597 CA PRO A 38 6.732 -1.571 -6.805 1.00 9.08 C ATOM 598 C PRO A 38 7.525 -2.573 -6.038 1.00 9.28 C ATOM 599 O PRO A 38 7.151 -3.026 -4.958 1.00 6.50 O ATOM 600 CB PRO A 38 5.736 -2.293 -7.710 1.00 10.31 C ATOM 601 CG PRO A 38 6.430 -2.384 -9.078 1.00 10.81 C ATOM 602 CD PRO A 38 6.969 -0.946 -9.147 1.00 12.00 C ATOM 0 HA PRO A 38 6.328 -0.927 -6.024 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.498 -3.283 -7.322 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.797 -1.744 -7.780 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.220 -3.135 -9.104 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.740 -2.618 -9.889 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.752 -0.824 -9.896 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.193 -0.215 -9.375 1.00 12.00 H new ATOM 610 N ASP A 39 8.683 -2.999 -6.573 1.00 11.20 N ATOM 611 CA ASP A 39 9.590 -3.928 -5.974 1.00 14.96 C ATOM 612 C ASP A 39 10.300 -3.284 -4.834 1.00 13.99 C ATOM 613 O ASP A 39 10.532 -3.863 -3.774 1.00 13.75 O ATOM 614 CB ASP A 39 10.622 -4.378 -7.022 1.00 24.16 C ATOM 615 CG ASP A 39 9.951 -5.372 -7.960 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.831 -6.565 -7.573 1.00 35.55 O ATOM 617 OD2 ASP A 39 9.477 -4.916 -9.034 1.00 34.22 O ATOM 0 H ASP A 39 9.006 -2.673 -7.484 1.00 11.20 H new ATOM 0 HA ASP A 39 9.030 -4.789 -5.609 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.993 -3.520 -7.582 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.482 -4.837 -6.535 1.00 24.16 H new ATOM 622 N GLN A 40 10.688 -2.006 -4.997 1.00 11.60 N ATOM 623 CA GLN A 40 11.232 -1.186 -3.960 1.00 10.76 C ATOM 624 C GLN A 40 10.268 -1.004 -2.839 1.00 8.01 C ATOM 625 O GLN A 40 10.618 -0.673 -1.707 1.00 8.96 O ATOM 626 CB GLN A 40 11.641 0.189 -4.514 1.00 11.14 C ATOM 627 CG GLN A 40 12.227 1.248 -3.578 1.00 14.85 C ATOM 628 CD GLN A 40 12.688 2.527 -4.262 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.143 3.439 -3.572 1.00 20.52 O ATOM 630 NE2 GLN A 40 12.609 2.599 -5.618 1.00 18.16 N ATOM 0 H GLN A 40 10.619 -1.523 -5.893 1.00 11.60 H new ATOM 0 HA GLN A 40 12.113 -1.698 -3.574 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.371 0.016 -5.305 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.759 0.624 -4.984 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.477 1.504 -2.829 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.073 0.813 -3.046 1.00 14.85 H new ATOM 0 HE21 GLN A 40 12.224 1.818 -6.149 1.00 18.16 H new ATOM 0 HE22 GLN A 40 12.935 3.434 -6.104 1.00 18.16 H new ATOM 639 N GLN A 41 8.951 -1.030 -3.107 1.00 6.52 N ATOM 640 CA GLN A 41 7.957 -0.816 -2.100 1.00 3.87 C ATOM 641 C GLN A 41 7.770 -2.058 -1.298 1.00 4.79 C ATOM 642 O GLN A 41 7.680 -3.186 -1.781 1.00 6.34 O ATOM 643 CB GLN A 41 6.590 -0.407 -2.673 1.00 4.20 C ATOM 644 CG GLN A 41 6.603 0.859 -3.532 1.00 3.20 C ATOM 645 CD GLN A 41 5.219 1.159 -4.090 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.204 1.099 -3.398 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.240 1.397 -5.429 1.00 7.13 N ATOM 0 H GLN A 41 8.569 -1.202 -4.037 1.00 6.52 H new ATOM 0 HA GLN A 41 8.323 0.005 -1.484 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.203 -1.231 -3.272 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.895 -0.260 -1.846 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.948 1.703 -2.935 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.310 0.738 -4.352 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.129 1.430 -5.927 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.366 1.542 -5.935 1.00 7.13 H new ATOM 656 N ARG A 42 7.583 -1.932 0.028 1.00 5.73 N ATOM 657 CA ARG A 42 6.976 -2.857 0.933 1.00 6.97 C ATOM 658 C ARG A 42 5.850 -2.149 1.605 1.00 7.15 C ATOM 659 O ARG A 42 6.081 -1.048 2.101 1.00 7.33 O ATOM 660 CB ARG A 42 7.960 -3.243 2.051 1.00 13.23 C ATOM 661 CG ARG A 42 9.114 -4.108 1.539 1.00 21.27 C ATOM 662 CD ARG A 42 10.174 -4.143 2.642 1.00 26.14 C ATOM 663 NE ARG A 42 9.650 -4.939 3.787 1.00 32.26 N ATOM 664 CZ ARG A 42 9.769 -4.586 5.100 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.614 -3.648 5.620 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.021 -5.288 6.000 1.00 36.39 N ATOM 0 H ARG A 42 7.891 -1.090 0.515 1.00 5.73 H new ATOM 0 HA ARG A 42 6.662 -3.742 0.380 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.362 -2.338 2.506 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.425 -3.782 2.833 1.00 13.23 H new ATOM 0 HG2 ARG A 42 8.767 -5.115 1.306 1.00 21.27 H new ATOM 0 HG3 ARG A 42 9.528 -3.693 0.620 1.00 21.27 H new ATOM 0 HD2 ARG A 42 11.096 -4.586 2.265 1.00 26.14 H new ATOM 0 HD3 ARG A 42 10.416 -3.131 2.965 1.00 26.14 H new ATOM 0 HE ARG A 42 9.167 -5.812 3.574 1.00 32.26 H new ATOM 0 HH11 ARG A 42 11.241 -3.130 5.005 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.618 -3.465 6.624 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.409 -6.038 5.679 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.074 -5.063 6.993 1.00 36.39 H new ATOM 680 N LEU A 43 4.624 -2.698 1.532 1.00 4.65 N ATOM 681 CA LEU A 43 3.520 -2.100 2.217 1.00 3.51 C ATOM 682 C LEU A 43 3.108 -2.872 3.423 1.00 5.56 C ATOM 683 O LEU A 43 2.983 -4.095 3.380 1.00 4.19 O ATOM 684 CB LEU A 43 2.267 -2.113 1.325 1.00 3.74 C ATOM 685 CG LEU A 43 2.430 -1.275 0.046 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.052 -1.247 -0.637 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.907 0.163 0.307 1.00 9.55 C ATOM 0 H LEU A 43 4.399 -3.543 1.007 1.00 4.65 H new ATOM 0 HA LEU A 43 3.859 -1.098 2.482 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.034 -3.142 1.051 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.418 -1.735 1.895 1.00 3.74 H new ATOM 0 HG LEU A 43 3.201 -1.731 -0.575 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.113 -0.662 -1.555 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.743 -2.265 -0.875 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.322 -0.794 0.034 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.999 0.693 -0.641 1.00 9.55 H new ATOM 0 HD22 LEU A 43 2.185 0.676 0.942 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.876 0.140 0.806 1.00 9.55 H new ATOM 699 N ILE A 44 2.975 -2.172 4.564 1.00 4.58 N ATOM 700 CA ILE A 44 2.760 -2.721 5.866 1.00 5.55 C ATOM 701 C ILE A 44 1.562 -2.133 6.529 1.00 5.46 C ATOM 702 O ILE A 44 1.585 -0.946 6.852 1.00 6.04 O ATOM 703 CB ILE A 44 3.932 -2.570 6.790 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.320 -2.810 6.173 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.753 -3.554 7.959 1.00 7.39 C ATOM 706 CD1 ILE A 44 6.540 -2.516 7.044 1.00 13.90 C ATOM 0 H ILE A 44 3.021 -1.153 4.576 1.00 4.58 H new ATOM 0 HA ILE A 44 2.605 -3.785 5.685 1.00 5.55 H new ATOM 0 HB ILE A 44 3.926 -1.522 7.091 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.373 -3.853 5.861 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.397 -2.203 5.271 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.595 -3.461 8.645 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.828 -3.326 8.488 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.709 -4.573 7.574 1.00 7.39 H new ATOM 0 HD11 ILE A 44 7.449 -2.730 6.481 1.00 13.90 H new ATOM 0 HD12 ILE A 44 6.533 -1.466 7.337 1.00 13.90 H new ATOM 0 HD13 ILE A 44 6.510 -3.142 7.936 1.00 13.90 H new ATOM 718 N PHE A 45 0.421 -2.811 6.748 1.00 6.75 N ATOM 719 CA PHE A 45 -0.601 -2.406 7.662 1.00 4.70 C ATOM 720 C PHE A 45 -0.338 -3.096 8.956 1.00 6.34 C ATOM 721 O PHE A 45 -0.265 -4.323 9.001 1.00 5.45 O ATOM 722 CB PHE A 45 -2.037 -2.635 7.160 1.00 5.51 C ATOM 723 CG PHE A 45 -3.143 -2.137 8.024 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.298 -0.771 8.022 1.00 5.87 C ATOM 725 CD2 PHE A 45 -3.890 -2.951 8.843 1.00 6.86 C ATOM 726 CE1 PHE A 45 -4.194 -0.241 8.921 1.00 6.64 C ATOM 727 CE2 PHE A 45 -4.913 -2.388 9.568 1.00 6.68 C ATOM 728 CZ PHE A 45 -5.028 -1.023 9.685 1.00 6.84 C ATOM 0 H PHE A 45 0.201 -3.682 6.265 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.550 -1.324 7.779 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.133 -2.164 6.182 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.178 -3.706 7.013 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -2.741 -0.142 7.344 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -3.678 -4.008 8.915 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -4.244 0.832 9.031 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -5.637 -3.027 10.053 1.00 6.68 H new ATOM 0 HZ PHE A 45 -5.750 -0.579 10.355 1.00 6.84 H new ATOM 738 N ALA A 46 -0.315 -2.346 10.072 1.00 6.53 N ATOM 739 CA ALA A 46 0.124 -2.740 11.375 1.00 7.15 C ATOM 740 C ALA A 46 1.435 -3.433 11.517 1.00 9.00 C ATOM 741 O ALA A 46 2.524 -2.875 11.640 1.00 11.15 O ATOM 742 CB ALA A 46 -1.038 -3.454 12.086 1.00 8.99 C ATOM 0 H ALA A 46 -0.633 -1.377 10.059 1.00 6.53 H new ATOM 0 HA ALA A 46 0.384 -1.809 11.878 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -0.721 -3.762 13.082 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -1.886 -2.775 12.169 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.332 -4.332 11.511 1.00 8.99 H new ATOM 748 N GLY A 47 1.366 -4.774 11.600 1.00 9.35 N ATOM 749 CA GLY A 47 2.505 -5.626 11.752 1.00 11.68 C ATOM 750 C GLY A 47 2.536 -6.766 10.793 1.00 11.14 C ATOM 751 O GLY A 47 3.088 -7.839 11.033 1.00 13.93 O ATOM 0 H GLY A 47 0.484 -5.284 11.560 1.00 9.35 H new ATOM 0 HA2 GLY A 47 3.410 -5.032 11.626 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.520 -6.018 12.769 1.00 11.68 H new ATOM 755 N LYS A 48 1.909 -6.545 9.624 1.00 10.47 N ATOM 756 CA LYS A 48 1.772 -7.536 8.602 1.00 8.82 C ATOM 757 C LYS A 48 2.010 -6.828 7.312 1.00 7.68 C ATOM 758 O LYS A 48 1.337 -5.859 6.964 1.00 6.47 O ATOM 759 CB LYS A 48 0.349 -8.112 8.502 1.00 9.74 C ATOM 760 CG LYS A 48 0.199 -9.359 7.628 1.00 14.14 C ATOM 761 CD LYS A 48 -1.057 -10.217 7.795 1.00 16.32 C ATOM 762 CE LYS A 48 -1.138 -10.752 9.225 1.00 20.04 C ATOM 763 NZ LYS A 48 -1.630 -12.145 9.314 1.00 23.92 N ATOM 0 H LYS A 48 1.484 -5.650 9.382 1.00 10.47 H new ATOM 0 HA LYS A 48 2.460 -8.352 8.824 1.00 8.82 H new ATOM 0 HB2 LYS A 48 0.002 -8.351 9.507 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.311 -7.336 8.113 1.00 9.74 H new ATOM 0 HG2 LYS A 48 0.249 -9.042 6.586 1.00 14.14 H new ATOM 0 HG3 LYS A 48 1.064 -9.997 7.809 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -1.944 -9.626 7.568 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.038 -11.046 7.088 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -0.149 -10.696 9.681 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -1.795 -10.106 9.808 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -1.659 -12.440 10.311 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -2.586 -12.202 8.908 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -0.992 -12.773 8.785 1.00 23.92 H new ATOM 777 N GLN A 49 2.933 -7.455 6.561 1.00 8.89 N ATOM 778 CA GLN A 49 3.199 -7.053 5.214 1.00 7.18 C ATOM 779 C GLN A 49 2.268 -7.652 4.216 1.00 8.23 C ATOM 780 O GLN A 49 1.976 -8.847 4.186 1.00 9.70 O ATOM 781 CB GLN A 49 4.668 -7.358 4.877 1.00 11.67 C ATOM 782 CG GLN A 49 5.092 -6.915 3.476 1.00 15.82 C ATOM 783 CD GLN A 49 6.523 -7.319 3.149 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.507 -6.638 3.436 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.664 -8.470 2.440 1.00 20.67 N ATOM 0 H GLN A 49 3.496 -8.241 6.887 1.00 8.89 H new ATOM 0 HA GLN A 49 3.023 -5.979 5.150 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.307 -6.867 5.611 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.837 -8.430 4.974 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.417 -7.351 2.740 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.995 -5.832 3.395 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.843 -9.029 2.206 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.591 -8.775 2.142 1.00 20.67 H new ATOM 794 N LEU A 50 1.688 -6.736 3.420 1.00 6.51 N ATOM 795 CA LEU A 50 0.499 -6.978 2.663 1.00 7.41 C ATOM 796 C LEU A 50 0.889 -7.574 1.355 1.00 8.27 C ATOM 797 O LEU A 50 1.829 -7.116 0.707 1.00 8.34 O ATOM 798 CB LEU A 50 -0.249 -5.667 2.368 1.00 7.13 C ATOM 799 CG LEU A 50 -0.721 -4.883 3.605 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.493 -3.612 3.211 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.576 -5.711 4.579 1.00 8.14 C ATOM 0 H LEU A 50 2.060 -5.794 3.299 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.147 -7.640 3.239 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.402 -5.022 1.777 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.118 -5.895 1.750 1.00 7.13 H new ATOM 0 HG LEU A 50 0.197 -4.612 4.127 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.810 -3.085 4.111 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.848 -2.963 2.619 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.369 -3.886 2.623 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.870 -5.089 5.424 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.468 -6.070 4.065 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.997 -6.562 4.938 1.00 8.14 H new ATOM 813 N GLU A 51 0.159 -8.605 0.894 1.00 9.43 N ATOM 814 CA GLU A 51 0.623 -9.527 -0.096 1.00 11.90 C ATOM 815 C GLU A 51 -0.027 -9.299 -1.417 1.00 11.49 C ATOM 816 O GLU A 51 -1.189 -8.905 -1.494 1.00 9.88 O ATOM 817 CB GLU A 51 0.183 -10.887 0.473 1.00 16.56 C ATOM 818 CG GLU A 51 0.851 -12.141 -0.094 1.00 26.06 C ATOM 819 CD GLU A 51 0.170 -13.346 0.538 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.438 -13.851 1.661 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.763 -13.811 -0.170 1.00 33.44 O ATOM 0 H GLU A 51 -0.786 -8.804 1.221 1.00 9.43 H new ATOM 0 HA GLU A 51 1.694 -9.439 -0.276 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.355 -10.872 1.549 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.892 -10.982 0.323 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.753 -12.170 -1.179 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.918 -12.142 0.130 1.00 26.06 H new ATOM 828 N ASP A 52 0.790 -9.430 -2.478 1.00 12.71 N ATOM 829 CA ASP A 52 0.535 -8.932 -3.793 1.00 16.56 C ATOM 830 C ASP A 52 -0.788 -9.127 -4.452 1.00 15.83 C ATOM 831 O ASP A 52 -1.441 -8.143 -4.797 1.00 17.21 O ATOM 832 CB ASP A 52 1.603 -9.550 -4.712 1.00 21.05 C ATOM 833 CG ASP A 52 2.982 -9.078 -4.273 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.412 -8.002 -4.766 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.619 -9.729 -3.402 1.00 25.82 O ATOM 0 H ASP A 52 1.685 -9.915 -2.411 1.00 12.71 H new ATOM 0 HA ASP A 52 0.553 -7.852 -3.647 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.549 -10.638 -4.671 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.420 -9.261 -5.747 1.00 21.05 H new ATOM 840 N GLY A 53 -1.294 -10.369 -4.555 1.00 15.00 N ATOM 841 CA GLY A 53 -2.534 -10.682 -5.193 1.00 11.77 C ATOM 842 C GLY A 53 -3.687 -10.665 -4.249 1.00 11.10 C ATOM 843 O GLY A 53 -4.818 -10.770 -4.720 1.00 11.25 O ATOM 0 H GLY A 53 -0.819 -11.189 -4.178 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.716 -9.967 -5.995 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.462 -11.667 -5.654 1.00 11.77 H new ATOM 847 N ARG A 54 -3.490 -10.384 -2.948 1.00 8.53 N ATOM 848 CA ARG A 54 -4.650 -10.160 -2.143 1.00 9.05 C ATOM 849 C ARG A 54 -5.297 -8.835 -2.355 1.00 8.96 C ATOM 850 O ARG A 54 -4.599 -7.933 -2.815 1.00 11.60 O ATOM 851 CB ARG A 54 -4.238 -10.329 -0.670 1.00 7.97 C ATOM 852 CG ARG A 54 -3.534 -11.634 -0.292 1.00 9.62 C ATOM 853 CD ARG A 54 -4.422 -12.867 -0.476 1.00 12.20 C ATOM 854 NE ARG A 54 -3.760 -14.145 -0.092 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.424 -15.297 0.221 1.00 22.08 C ATOM 856 NH1 ARG A 54 -5.771 -15.342 0.434 1.00 23.38 N ATOM 857 NH2 ARG A 54 -3.767 -16.493 0.184 1.00 25.50 N ATOM 0 H ARG A 54 -2.588 -10.315 -2.476 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.405 -10.889 -2.438 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.581 -9.500 -0.404 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.133 -10.236 -0.055 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.636 -11.746 -0.900 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.210 -11.578 0.747 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.327 -12.744 0.119 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.732 -12.928 -1.519 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.741 -14.161 -0.061 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -6.327 -14.490 0.362 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -6.221 -16.227 0.665 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.782 -16.526 -0.077 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -4.262 -17.354 0.417 1.00 25.50 H new ATOM 871 N THR A 55 -6.587 -8.652 -2.019 1.00 9.05 N ATOM 872 CA THR A 55 -7.192 -7.359 -2.105 1.00 9.03 C ATOM 873 C THR A 55 -7.110 -6.658 -0.794 1.00 8.15 C ATOM 874 O THR A 55 -6.855 -7.204 0.278 1.00 5.91 O ATOM 875 CB THR A 55 -8.612 -7.329 -2.588 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.431 -8.065 -1.690 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.865 -8.009 -3.944 1.00 11.71 C ATOM 0 H THR A 55 -7.207 -9.393 -1.690 1.00 9.05 H new ATOM 0 HA THR A 55 -6.611 -6.847 -2.872 1.00 9.03 H new ATOM 0 HB THR A 55 -8.835 -6.265 -2.666 1.00 11.15 H new ATOM 0 HG1 THR A 55 -9.065 -8.967 -1.579 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.922 -7.930 -4.199 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.269 -7.519 -4.714 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.584 -9.060 -3.882 1.00 11.71 H new ATOM 885 N LEU A 56 -7.517 -5.376 -0.753 1.00 6.91 N ATOM 886 CA LEU A 56 -7.761 -4.632 0.444 1.00 8.29 C ATOM 887 C LEU A 56 -8.917 -5.130 1.241 1.00 8.05 C ATOM 888 O LEU A 56 -9.028 -5.014 2.460 1.00 10.17 O ATOM 889 CB LEU A 56 -7.906 -3.127 0.163 1.00 6.60 C ATOM 890 CG LEU A 56 -6.672 -2.427 -0.431 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.186 -1.071 -0.943 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.600 -2.140 0.634 1.00 9.85 C ATOM 0 H LEU A 56 -7.684 -4.831 -1.599 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.874 -4.789 1.058 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.743 -2.985 -0.520 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.168 -2.628 1.096 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.220 -3.057 -1.197 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.360 -0.511 -1.382 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.956 -1.235 -1.697 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.607 -0.504 -0.112 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.748 -1.645 0.168 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.018 -1.493 1.406 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.274 -3.078 1.084 1.00 9.85 H new ATOM 904 N SER A 57 -9.925 -5.718 0.571 1.00 8.92 N ATOM 905 CA SER A 57 -11.063 -6.284 1.226 1.00 9.00 C ATOM 906 C SER A 57 -10.671 -7.463 2.048 1.00 9.44 C ATOM 907 O SER A 57 -11.139 -7.664 3.167 1.00 10.91 O ATOM 908 CB SER A 57 -12.028 -6.745 0.121 1.00 10.32 C ATOM 909 OG SER A 57 -13.301 -7.162 0.592 1.00 13.59 O ATOM 0 H SER A 57 -9.950 -5.802 -0.445 1.00 8.92 H new ATOM 0 HA SER A 57 -11.520 -5.548 1.888 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.166 -5.929 -0.588 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.569 -7.568 -0.426 1.00 10.32 H new ATOM 0 HG SER A 57 -13.856 -7.438 -0.167 1.00 13.59 H new ATOM 915 N ASP A 58 -9.752 -8.306 1.544 1.00 9.11 N ATOM 916 CA ASP A 58 -9.303 -9.469 2.245 1.00 7.91 C ATOM 917 C ASP A 58 -8.647 -9.165 3.548 1.00 9.12 C ATOM 918 O ASP A 58 -8.906 -9.884 4.511 1.00 8.61 O ATOM 919 CB ASP A 58 -8.268 -10.260 1.428 1.00 8.41 C ATOM 920 CG ASP A 58 -8.900 -10.768 0.140 1.00 11.50 C ATOM 921 OD1 ASP A 58 -9.859 -11.582 0.208 1.00 10.05 O ATOM 922 OD2 ASP A 58 -8.334 -10.490 -0.951 1.00 11.70 O ATOM 0 H ASP A 58 -9.312 -8.178 0.633 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.215 -10.042 2.413 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.412 -9.625 1.197 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.894 -11.099 2.015 1.00 8.41 H new ATOM 927 N TYR A 59 -7.933 -8.029 3.653 1.00 7.97 N ATOM 928 CA TYR A 59 -7.358 -7.572 4.880 1.00 8.45 C ATOM 929 C TYR A 59 -8.310 -6.791 5.719 1.00 10.98 C ATOM 930 O TYR A 59 -8.075 -6.589 6.909 1.00 12.95 O ATOM 931 CB TYR A 59 -6.096 -6.706 4.727 1.00 7.94 C ATOM 932 CG TYR A 59 -5.016 -7.580 4.190 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.231 -8.296 5.063 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.651 -7.588 2.864 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.189 -9.072 4.614 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.586 -8.325 2.403 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.884 -9.124 3.274 1.00 6.76 C ATOM 938 OH TYR A 59 -1.746 -9.855 2.871 1.00 7.63 O ATOM 0 H TYR A 59 -7.751 -7.411 2.862 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.088 -8.511 5.363 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.284 -5.870 4.053 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.804 -6.281 5.687 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.437 -8.248 6.122 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.220 -6.996 2.162 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.605 -9.645 5.319 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.302 -8.277 1.362 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.990 -10.465 2.144 1.00 7.63 H new ATOM 948 N ASN A 60 -9.369 -6.265 5.078 1.00 12.38 N ATOM 949 CA ASN A 60 -10.473 -5.487 5.548 1.00 13.94 C ATOM 950 C ASN A 60 -10.081 -4.093 5.899 1.00 14.16 C ATOM 951 O ASN A 60 -10.428 -3.508 6.924 1.00 14.26 O ATOM 952 CB ASN A 60 -11.141 -6.121 6.780 1.00 19.23 C ATOM 953 CG ASN A 60 -11.567 -7.540 6.433 1.00 22.65 C ATOM 954 OD1 ASN A 60 -10.942 -8.507 6.865 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.707 -7.639 5.698 1.00 24.09 N ATOM 0 H ASN A 60 -9.458 -6.413 4.073 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.178 -5.463 4.717 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.448 -6.130 7.622 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.006 -5.532 7.085 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.092 -8.557 5.475 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.177 -6.795 5.370 1.00 24.09 H new ATOM 962 N ILE A 61 -9.413 -3.527 4.877 1.00 11.08 N ATOM 963 CA ILE A 61 -8.899 -2.198 4.988 1.00 11.78 C ATOM 964 C ILE A 61 -9.985 -1.208 4.737 1.00 13.74 C ATOM 965 O ILE A 61 -10.577 -1.218 3.660 1.00 14.60 O ATOM 966 CB ILE A 61 -7.653 -2.139 4.155 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.568 -2.913 4.922 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.243 -0.666 3.989 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.281 -3.144 4.133 1.00 11.42 C ATOM 0 H ILE A 61 -9.231 -3.984 3.984 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.577 -1.915 5.990 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.801 -2.573 3.166 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.327 -2.368 5.835 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.973 -3.879 5.224 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.338 -0.606 3.385 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.046 -0.118 3.495 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.055 -0.228 4.969 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.571 -3.696 4.749 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.504 -3.717 3.233 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.848 -2.183 3.853 1.00 11.42 H new ATOM 981 N GLN A 62 -10.269 -0.310 5.698 1.00 13.97 N ATOM 982 CA GLN A 62 -11.372 0.579 5.503 1.00 15.52 C ATOM 983 C GLN A 62 -10.929 1.968 5.197 1.00 13.94 C ATOM 984 O GLN A 62 -9.723 2.204 5.160 1.00 12.15 O ATOM 985 CB GLN A 62 -12.250 0.542 6.765 1.00 19.53 C ATOM 986 CG GLN A 62 -12.563 -0.867 7.274 1.00 26.38 C ATOM 987 CD GLN A 62 -13.745 -0.902 8.231 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.378 -0.965 9.403 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.054 -0.863 7.862 1.00 32.71 N ATOM 0 H GLN A 62 -9.759 -0.200 6.575 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.946 0.249 4.637 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.750 1.099 7.557 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.188 1.057 6.556 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.771 -1.517 6.424 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.684 -1.270 7.776 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.304 -0.811 6.875 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.785 -0.886 8.573 1.00 32.71 H new ATOM 998 N LYS A 63 -11.881 2.913 5.092 1.00 11.73 N ATOM 999 CA LYS A 63 -11.468 4.274 4.946 1.00 11.97 C ATOM 1000 C LYS A 63 -10.768 4.902 6.102 1.00 10.41 C ATOM 1001 O LYS A 63 -10.873 4.381 7.211 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.468 5.208 4.244 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.389 5.939 5.223 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.251 5.083 6.154 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.132 5.836 7.152 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.197 6.597 6.461 1.00 25.97 N ATOM 0 H LYS A 63 -12.888 2.749 5.107 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.663 4.142 4.223 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -11.919 5.941 3.653 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.073 4.627 3.549 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -12.773 6.592 5.841 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.053 6.581 4.645 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.894 4.452 5.540 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -13.593 4.419 6.714 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.581 5.129 7.850 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -14.518 6.518 7.740 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -16.778 7.097 7.164 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -15.766 7.287 5.814 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.796 5.942 5.919 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.892 5.868 5.770 1.00 10.04 N ATOM 1021 CA GLU A 64 -8.944 6.448 6.670 1.00 10.94 C ATOM 1022 C GLU A 64 -8.134 5.497 7.483 1.00 9.74 C ATOM 1023 O GLU A 64 -7.725 5.689 8.627 1.00 9.42 O ATOM 1024 CB GLU A 64 -9.609 7.502 7.571 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.413 8.635 6.931 1.00 24.16 C ATOM 1026 CD GLU A 64 -10.821 9.647 7.993 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.060 9.384 9.202 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -11.109 10.805 7.590 1.00 31.72 O ATOM 0 H GLU A 64 -9.843 6.262 4.831 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.217 6.920 6.009 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.274 6.975 8.256 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -8.825 7.958 8.175 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.818 9.124 6.160 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.299 8.232 6.441 1.00 24.16 H new ATOM 1035 N SER A 65 -7.698 4.363 6.906 1.00 6.85 N ATOM 1036 CA SER A 65 -6.811 3.438 7.541 1.00 6.90 C ATOM 1037 C SER A 65 -5.421 3.779 7.124 1.00 4.72 C ATOM 1038 O SER A 65 -5.207 4.046 5.943 1.00 3.91 O ATOM 1039 CB SER A 65 -6.854 2.017 6.955 1.00 7.28 C ATOM 1040 OG SER A 65 -8.109 1.417 7.239 1.00 10.56 O ATOM 0 H SER A 65 -7.972 4.080 5.965 1.00 6.85 H new ATOM 0 HA SER A 65 -7.082 3.484 8.596 1.00 6.90 H new ATOM 0 HB2 SER A 65 -6.694 2.053 5.877 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.049 1.415 7.377 1.00 7.28 H new ATOM 0 HG SER A 65 -8.785 1.765 6.621 1.00 10.56 H new ATOM 1046 N THR A 66 -4.419 3.781 8.021 1.00 4.48 N ATOM 1047 CA THR A 66 -3.107 4.183 7.617 1.00 3.80 C ATOM 1048 C THR A 66 -2.203 3.012 7.440 1.00 4.60 C ATOM 1049 O THR A 66 -1.792 2.355 8.396 1.00 5.33 O ATOM 1050 CB THR A 66 -2.492 5.122 8.612 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.289 6.284 8.786 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.194 5.767 8.098 1.00 3.40 C ATOM 0 H THR A 66 -4.511 3.512 9.001 1.00 4.48 H new ATOM 0 HA THR A 66 -3.222 4.693 6.661 1.00 3.80 H new ATOM 0 HB THR A 66 -2.363 4.502 9.499 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.865 6.877 9.441 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.794 6.436 8.860 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.463 4.989 7.879 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.404 6.334 7.191 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.815 2.823 6.166 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.805 1.929 5.693 1.00 3.85 C ATOM 1062 C LEU A 67 0.551 2.542 5.770 1.00 3.80 C ATOM 1063 O LEU A 67 0.671 3.749 5.565 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.082 1.637 4.209 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.957 0.396 3.965 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.416 0.626 4.396 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.711 -0.062 2.517 1.00 8.12 C ATOM 0 H LEU A 67 -2.247 3.342 5.402 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.830 1.031 6.311 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.569 2.505 3.764 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.131 1.505 3.692 1.00 7.18 H new ATOM 0 HG LEU A 67 -1.678 -0.442 4.604 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.998 -0.276 4.206 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.448 0.861 5.460 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.837 1.456 3.828 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.317 -0.943 2.306 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.985 0.739 1.830 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.657 -0.307 2.387 1.00 8.12 H new ATOM 1079 N HIS A 68 1.642 1.801 6.031 1.00 2.94 N ATOM 1080 CA HIS A 68 2.944 2.387 5.946 1.00 4.17 C ATOM 1081 C HIS A 68 3.772 1.886 4.813 1.00 5.32 C ATOM 1082 O HIS A 68 3.741 0.672 4.617 1.00 7.70 O ATOM 1083 CB HIS A 68 3.702 2.222 7.274 1.00 5.57 C ATOM 1084 CG HIS A 68 4.809 3.151 7.675 1.00 9.95 C ATOM 1085 ND1 HIS A 68 5.910 3.559 6.950 1.00 13.74 N ATOM 1086 CD2 HIS A 68 4.713 3.942 8.778 1.00 12.79 C ATOM 1087 CE1 HIS A 68 6.458 4.568 7.678 1.00 14.75 C ATOM 1088 NE2 HIS A 68 5.785 4.811 8.788 1.00 16.30 N ATOM 0 H HIS A 68 1.626 0.816 6.296 1.00 2.94 H new ATOM 0 HA HIS A 68 2.773 3.444 5.745 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.957 2.259 8.069 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.120 1.215 7.275 1.00 5.57 H new ATOM 0 HD1 HIS A 68 6.241 3.185 6.061 1.00 13.74 H new ATOM 0 HD2 HIS A 68 3.930 3.897 9.520 1.00 12.79 H new ATOM 0 HE1 HIS A 68 7.344 5.110 7.382 1.00 14.75 H new ATOM 1096 N LEU A 69 4.395 2.709 3.951 1.00 5.29 N ATOM 1097 CA LEU A 69 5.353 2.291 2.975 1.00 3.97 C ATOM 1098 C LEU A 69 6.655 2.329 3.697 1.00 5.07 C ATOM 1099 O LEU A 69 7.158 3.369 4.119 1.00 4.34 O ATOM 1100 CB LEU A 69 5.216 3.303 1.824 1.00 6.08 C ATOM 1101 CG LEU A 69 6.356 3.289 0.792 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.634 1.933 0.122 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.938 4.299 -0.290 1.00 6.87 C ATOM 0 H LEU A 69 4.222 3.714 3.934 1.00 5.29 H new ATOM 0 HA LEU A 69 5.235 1.295 2.547 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.277 3.112 1.305 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.147 4.304 2.250 1.00 6.08 H new ATOM 0 HG LEU A 69 7.283 3.529 1.313 1.00 7.37 H new ATOM 0 HD11 LEU A 69 7.456 2.039 -0.586 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.902 1.200 0.882 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.741 1.598 -0.406 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.706 4.343 -1.063 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.993 3.986 -0.735 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.818 5.285 0.159 1.00 6.87 H new ATOM 1115 N VAL A 70 7.312 1.156 3.650 1.00 4.29 N ATOM 1116 CA VAL A 70 8.700 0.987 3.950 1.00 6.26 C ATOM 1117 C VAL A 70 9.426 0.579 2.714 1.00 9.22 C ATOM 1118 O VAL A 70 8.891 -0.076 1.821 1.00 9.36 O ATOM 1119 CB VAL A 70 8.773 -0.059 5.023 1.00 8.69 C ATOM 1120 CG1 VAL A 70 10.224 -0.471 5.323 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.196 0.571 6.302 1.00 8.54 C ATOM 0 H VAL A 70 6.853 0.283 3.390 1.00 4.29 H new ATOM 0 HA VAL A 70 9.169 1.907 4.299 1.00 6.26 H new ATOM 0 HB VAL A 70 8.226 -0.943 4.695 1.00 8.69 H new ATOM 0 HG11 VAL A 70 10.232 -1.230 6.105 1.00 9.76 H new ATOM 0 HG12 VAL A 70 10.681 -0.876 4.420 1.00 9.76 H new ATOM 0 HG13 VAL A 70 10.788 0.400 5.656 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.229 -0.157 7.113 1.00 8.54 H new ATOM 0 HG22 VAL A 70 8.786 1.446 6.575 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.163 0.871 6.126 1.00 8.54 H new ATOM 1131 N LEU A 71 10.689 0.970 2.470 1.00 12.71 N ATOM 1132 CA LEU A 71 11.360 0.645 1.249 1.00 16.06 C ATOM 1133 C LEU A 71 12.123 -0.629 1.369 1.00 18.09 C ATOM 1134 O LEU A 71 12.661 -1.034 2.398 1.00 19.26 O ATOM 1135 CB LEU A 71 12.160 1.798 0.621 1.00 17.10 C ATOM 1136 CG LEU A 71 11.463 3.159 0.452 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.339 4.400 0.214 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.258 3.056 -0.499 1.00 17.51 C ATOM 0 H LEU A 71 11.250 1.516 3.124 1.00 12.71 H new ATOM 0 HA LEU A 71 10.573 0.475 0.515 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.052 1.954 1.228 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.497 1.472 -0.363 1.00 17.10 H new ATOM 0 HG LEU A 71 11.100 3.378 1.456 1.00 19.37 H new ATOM 0 HD11 LEU A 71 11.704 5.280 0.115 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.016 4.534 1.057 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.919 4.266 -0.699 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.787 4.034 -0.597 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.595 2.716 -1.478 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.537 2.345 -0.096 1.00 17.51 H new ATOM 1150 N ARG A 72 12.239 -1.377 0.257 1.00 21.47 N ATOM 1151 CA ARG A 72 13.046 -2.543 0.073 1.00 25.83 C ATOM 1152 C ARG A 72 14.208 -2.145 -0.771 1.00 27.74 C ATOM 1153 O ARG A 72 14.075 -1.417 -1.753 1.00 30.65 O ATOM 1154 CB ARG A 72 12.256 -3.671 -0.612 1.00 28.49 C ATOM 1155 CG ARG A 72 12.953 -5.025 -0.476 1.00 31.79 C ATOM 1156 CD ARG A 72 12.226 -6.167 -1.189 1.00 34.05 C ATOM 1157 NE ARG A 72 13.142 -7.336 -1.067 1.00 35.08 N ATOM 1158 CZ ARG A 72 12.680 -8.621 -1.076 1.00 34.67 C ATOM 1159 NH1 ARG A 72 11.432 -8.928 -1.536 1.00 35.02 N ATOM 1160 NH2 ARG A 72 13.525 -9.636 -0.731 1.00 34.97 N ATOM 0 H ARG A 72 11.720 -1.142 -0.589 1.00 21.47 H new ATOM 0 HA ARG A 72 13.373 -2.925 1.040 1.00 25.83 H new ATOM 0 HB2 ARG A 72 11.259 -3.731 -0.176 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.128 -3.434 -1.668 1.00 28.49 H new ATOM 0 HG2 ARG A 72 13.964 -4.945 -0.875 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.047 -5.271 0.582 1.00 31.79 H new ATOM 0 HD2 ARG A 72 11.260 -6.371 -0.726 1.00 34.05 H new ATOM 0 HD3 ARG A 72 12.034 -5.922 -2.234 1.00 34.05 H new ATOM 0 HE ARG A 72 14.144 -7.171 -0.974 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.821 -8.189 -1.884 1.00 35.02 H new ATOM 0 HH12 ARG A 72 11.111 -9.896 -1.532 1.00 35.02 H new ATOM 0 HH21 ARG A 72 14.489 -9.430 -0.470 1.00 34.97 H new ATOM 0 HH22 ARG A 72 13.192 -10.600 -0.734 1.00 34.97 H new ATOM 1174 N LEU A 73 15.397 -2.644 -0.385 1.00 28.93 N ATOM 1175 CA LEU A 73 16.602 -2.391 -1.112 1.00 30.76 C ATOM 1176 C LEU A 73 16.766 -3.404 -2.192 1.00 32.18 C ATOM 1177 O LEU A 73 15.864 -4.237 -2.276 1.00 32.31 O ATOM 1178 CB LEU A 73 17.876 -2.314 -0.253 1.00 30.53 C ATOM 1179 CG LEU A 73 17.806 -1.415 0.993 1.00 30.16 C ATOM 1180 CD1 LEU A 73 17.788 -2.111 2.364 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.046 -0.505 0.987 1.00 29.57 C ATOM 0 H LEU A 73 15.523 -3.229 0.441 1.00 28.93 H new ATOM 0 HA LEU A 73 16.484 -1.393 -1.535 1.00 30.76 H new ATOM 0 HB2 LEU A 73 18.134 -3.323 0.068 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.693 -1.962 -0.883 1.00 30.53 H new ATOM 0 HG LEU A 73 16.846 -0.906 0.904 1.00 30.16 H new ATOM 0 HD11 LEU A 73 17.737 -1.360 3.153 1.00 29.11 H new ATOM 0 HD12 LEU A 73 16.918 -2.765 2.429 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.696 -2.702 2.484 1.00 29.11 H new ATOM 0 HD21 LEU A 73 19.024 0.146 1.861 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.947 -1.118 1.013 1.00 29.57 H new ATOM 0 HD23 LEU A 73 19.047 0.103 0.082 1.00 29.57 H new ATOM 1193 N ARG A 74 17.807 -3.298 -3.036 1.00 33.82 N ATOM 1194 CA ARG A 74 18.051 -4.183 -4.132 1.00 35.33 C ATOM 1195 C ARG A 74 19.094 -5.221 -3.899 1.00 36.22 C ATOM 1196 O ARG A 74 20.255 -4.926 -3.623 1.00 36.70 O ATOM 1197 CB ARG A 74 18.372 -3.265 -5.325 1.00 36.91 C ATOM 1198 CG ARG A 74 18.003 -3.941 -6.647 1.00 38.62 C ATOM 1199 CD ARG A 74 18.119 -3.173 -7.966 1.00 39.75 C ATOM 1200 NE ARG A 74 17.653 -4.127 -9.011 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.505 -3.794 -10.327 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.271 -2.507 -10.719 1.00 42.75 N ATOM 1203 NH2 ARG A 74 17.410 -4.792 -11.252 1.00 41.93 N ATOM 0 H ARG A 74 18.509 -2.563 -2.951 1.00 33.82 H new ATOM 0 HA ARG A 74 17.171 -4.802 -4.308 1.00 35.33 H new ATOM 0 HB2 ARG A 74 17.825 -2.328 -5.226 1.00 36.91 H new ATOM 0 HB3 ARG A 74 19.433 -3.016 -5.323 1.00 36.91 H new ATOM 0 HG2 ARG A 74 18.623 -4.833 -6.737 1.00 38.62 H new ATOM 0 HG3 ARG A 74 16.970 -4.278 -6.560 1.00 38.62 H new ATOM 0 HD2 ARG A 74 17.506 -2.272 -7.953 1.00 39.75 H new ATOM 0 HD3 ARG A 74 19.146 -2.857 -8.150 1.00 39.75 H new ATOM 0 HE ARG A 74 17.432 -5.082 -8.728 1.00 41.13 H new ATOM 0 HH11 ARG A 74 17.203 -1.766 -10.022 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.165 -2.287 -11.709 1.00 42.75 H new ATOM 0 HH21 ARG A 74 17.450 -5.767 -10.956 1.00 41.93 H new ATOM 0 HH22 ARG A 74 17.299 -4.563 -12.240 1.00 41.93 H new ATOM 1217 N GLY A 75 18.678 -6.501 -3.892 1.00 36.31 N ATOM 1218 CA GLY A 75 19.494 -7.640 -3.606 1.00 36.07 C ATOM 1219 C GLY A 75 19.166 -8.403 -2.369 1.00 36.16 C ATOM 1220 O GLY A 75 19.710 -9.459 -2.050 1.00 36.26 O ATOM 0 H GLY A 75 17.712 -6.755 -4.099 1.00 36.31 H new ATOM 0 HA2 GLY A 75 19.434 -8.323 -4.453 1.00 36.07 H new ATOM 0 HA3 GLY A 75 20.530 -7.308 -3.537 1.00 36.07 H new ATOM 1224 N GLY A 76 18.272 -7.835 -1.540 1.00 36.05 N ATOM 1225 CA GLY A 76 17.806 -8.343 -0.288 1.00 36.19 C ATOM 1226 C GLY A 76 16.360 -7.968 0.002 1.00 36.20 C ATOM 1227 O GLY A 76 15.723 -8.649 0.850 1.00 36.13 O ATOM 1228 OXT GLY A 76 15.807 -7.015 -0.609 1.00 36.27 O ATOM 0 H GLY A 76 17.838 -6.941 -1.769 1.00 36.05 H new ATOM 0 HA2 GLY A 76 17.902 -9.429 -0.284 1.00 36.19 H new ATOM 0 HA3 GLY A 76 18.442 -7.963 0.512 1.00 36.19 H new TER 1232 GLY A 76