USER MOD reduce.3.24.130724 H: found=0, std=0, add=546, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 545 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 61 ASN : amide:sc= -1.66 X(o=-4.3,f=-4.4!) USER MOD Set 1.2: A 66 HIS : no HD1:sc= -2.64 K(o=-4.3,f=-6.6!) USER MOD Set 2.1: A 51 SER OG : rot -7:sc= 1.12 USER MOD Set 2.2: A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.97 X(o=-0.97,f=-1!) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= 0.494 (180deg=0.338) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -130:sc= -0.478 (180deg=-4.02!) USER MOD Single : A 14 ASN : amide:sc= -4.14 K(o=-4.1,f=-12!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 150:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -7.37! C(o=-7.4!,f=-13!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.45 K(o=-1.5,f=-0.5) USER MOD Single : A 25 SER OG : rot 180:sc= -0.185 USER MOD Single : A 30 SER OG : rot -57:sc= 0.851 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 158:sc= 0.125 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 52 ASN : amide:sc= -0.666 K(o=-0.67,f=-3.2!) USER MOD Single : A 59 GLN : amide:sc= -0.119 K(o=-0.12,f=-0.71) USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 3 -11.995 12.286 -5.721 1.00 0.00 N ATOM 38 CA PRO A 3 -11.125 12.202 -4.521 1.00 0.00 C ATOM 39 C PRO A 3 -9.739 12.776 -4.829 1.00 0.00 C ATOM 40 O PRO A 3 -9.058 12.319 -5.727 1.00 0.00 O ATOM 41 CB PRO A 3 -11.025 10.706 -4.219 1.00 0.00 C ATOM 42 CG PRO A 3 -11.335 9.980 -5.539 1.00 0.00 C ATOM 43 CD PRO A 3 -12.123 10.972 -6.407 1.00 0.00 C ATOM 0 HA PRO A 3 -11.523 12.769 -3.679 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.030 10.448 -3.857 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.732 10.418 -3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.416 9.673 -6.038 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.917 9.076 -5.357 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.719 11.016 -7.418 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -13.168 10.674 -6.494 1.00 0.00 H new ATOM 51 N ALA A 4 -9.317 13.770 -4.087 1.00 0.00 N ATOM 52 CA ALA A 4 -7.973 14.372 -4.333 1.00 0.00 C ATOM 53 C ALA A 4 -6.887 13.314 -4.110 1.00 0.00 C ATOM 54 O ALA A 4 -5.820 13.379 -4.691 1.00 0.00 O ATOM 55 CB ALA A 4 -7.751 15.544 -3.376 1.00 0.00 C ATOM 0 H ALA A 4 -9.846 14.189 -3.322 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.922 14.731 -5.361 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.769 15.981 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.520 16.298 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.805 15.189 -2.347 1.00 0.00 H new ATOM 61 N PHE A 5 -7.154 12.335 -3.280 1.00 0.00 N ATOM 62 CA PHE A 5 -6.142 11.269 -3.026 1.00 0.00 C ATOM 63 C PHE A 5 -5.895 10.490 -4.318 1.00 0.00 C ATOM 64 O PHE A 5 -4.777 10.379 -4.775 1.00 0.00 O ATOM 65 CB PHE A 5 -6.657 10.314 -1.946 1.00 0.00 C ATOM 66 CG PHE A 5 -5.562 9.341 -1.576 1.00 0.00 C ATOM 67 CD1 PHE A 5 -4.498 9.761 -0.772 1.00 0.00 C ATOM 68 CD2 PHE A 5 -5.608 8.022 -2.045 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.479 8.864 -0.434 1.00 0.00 C ATOM 70 CE2 PHE A 5 -4.590 7.123 -1.707 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.524 7.545 -0.901 1.00 0.00 C ATOM 0 H PHE A 5 -8.030 12.230 -2.768 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.212 11.726 -2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.972 10.877 -1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.532 9.774 -2.309 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.463 10.779 -0.412 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.429 7.699 -2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.658 9.189 0.187 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.626 6.105 -2.067 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.737 6.853 -0.640 1.00 0.00 H new ATOM 81 N VAL A 6 -6.931 9.948 -4.913 1.00 0.00 N ATOM 82 CA VAL A 6 -6.742 9.177 -6.179 1.00 0.00 C ATOM 83 C VAL A 6 -6.172 10.102 -7.260 1.00 0.00 C ATOM 84 O VAL A 6 -5.533 9.652 -8.191 1.00 0.00 O ATOM 85 CB VAL A 6 -8.074 8.594 -6.654 1.00 0.00 C ATOM 86 CG1 VAL A 6 -7.812 7.595 -7.785 1.00 0.00 C ATOM 87 CG2 VAL A 6 -8.766 7.874 -5.491 1.00 0.00 C ATOM 0 H VAL A 6 -7.893 10.006 -4.578 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.048 8.358 -5.992 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.715 9.399 -7.013 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.758 7.176 -8.127 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.320 8.104 -8.614 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.171 6.792 -7.420 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.715 7.460 -5.832 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.127 7.068 -5.130 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.949 8.582 -4.682 1.00 0.00 H new ATOM 97 N ASN A 7 -6.384 11.394 -7.139 1.00 0.00 N ATOM 98 CA ASN A 7 -5.833 12.337 -8.157 1.00 0.00 C ATOM 99 C ASN A 7 -4.304 12.277 -8.099 1.00 0.00 C ATOM 100 O ASN A 7 -3.640 12.182 -9.116 1.00 0.00 O ATOM 101 CB ASN A 7 -6.307 13.764 -7.860 1.00 0.00 C ATOM 102 CG ASN A 7 -7.746 13.945 -8.352 1.00 0.00 C ATOM 103 OD1 ASN A 7 -8.616 13.164 -8.022 1.00 0.00 O ATOM 104 ND2 ASN A 7 -8.035 14.949 -9.133 1.00 0.00 N ATOM 0 H ASN A 7 -6.912 11.830 -6.383 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.181 12.054 -9.150 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.252 13.960 -6.789 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -5.652 14.484 -8.350 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.991 15.078 -9.466 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.305 15.605 -9.411 1.00 0.00 H new ATOM 111 N LYS A 8 -3.742 12.308 -6.913 1.00 0.00 N ATOM 112 CA LYS A 8 -2.255 12.229 -6.781 1.00 0.00 C ATOM 113 C LYS A 8 -1.796 10.798 -7.129 1.00 0.00 C ATOM 114 O LYS A 8 -0.668 10.575 -7.520 1.00 0.00 O ATOM 115 CB LYS A 8 -1.837 12.638 -5.337 1.00 0.00 C ATOM 116 CG LYS A 8 -1.757 11.430 -4.381 1.00 0.00 C ATOM 117 CD LYS A 8 -1.555 11.915 -2.942 1.00 0.00 C ATOM 118 CE LYS A 8 -0.125 12.435 -2.779 1.00 0.00 C ATOM 119 NZ LYS A 8 -0.061 13.358 -1.611 1.00 0.00 N ATOM 0 H LYS A 8 -4.250 12.385 -6.032 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.771 12.919 -7.472 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.868 13.136 -5.370 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.553 13.360 -4.946 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.671 10.840 -4.450 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.934 10.778 -4.673 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.270 12.704 -2.708 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.740 11.100 -2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.562 11.601 -2.635 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.190 12.955 -3.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.808 13.927 -1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.888 13.988 -1.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.058 12.804 -0.731 1.00 0.00 H new ATOM 133 N LEU A 9 -2.672 9.836 -6.974 1.00 0.00 N ATOM 134 CA LEU A 9 -2.326 8.417 -7.273 1.00 0.00 C ATOM 135 C LEU A 9 -1.982 8.251 -8.760 1.00 0.00 C ATOM 136 O LEU A 9 -0.984 7.650 -9.109 1.00 0.00 O ATOM 137 CB LEU A 9 -3.547 7.551 -6.930 1.00 0.00 C ATOM 138 CG LEU A 9 -3.265 6.073 -7.205 1.00 0.00 C ATOM 139 CD1 LEU A 9 -2.470 5.471 -6.043 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.604 5.345 -7.353 1.00 0.00 C ATOM 0 H LEU A 9 -3.628 9.980 -6.647 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.459 8.115 -6.685 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.810 7.686 -5.881 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.405 7.877 -7.518 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.680 5.967 -8.118 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.272 4.418 -6.244 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.525 6.003 -5.934 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.046 5.562 -5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.424 4.288 -7.550 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.179 5.450 -6.433 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.164 5.778 -8.182 1.00 0.00 H new ATOM 152 N TRP A 10 -2.816 8.752 -9.635 1.00 0.00 N ATOM 153 CA TRP A 10 -2.564 8.600 -11.103 1.00 0.00 C ATOM 154 C TRP A 10 -1.204 9.191 -11.492 1.00 0.00 C ATOM 155 O TRP A 10 -0.620 8.796 -12.483 1.00 0.00 O ATOM 156 CB TRP A 10 -3.671 9.310 -11.884 1.00 0.00 C ATOM 157 CG TRP A 10 -4.855 8.406 -11.987 1.00 0.00 C ATOM 158 CD1 TRP A 10 -4.879 7.228 -12.652 1.00 0.00 C ATOM 159 CD2 TRP A 10 -6.183 8.580 -11.417 1.00 0.00 C ATOM 160 NE1 TRP A 10 -6.140 6.671 -12.528 1.00 0.00 N ATOM 161 CE2 TRP A 10 -6.979 7.468 -11.778 1.00 0.00 C ATOM 162 CE3 TRP A 10 -6.768 9.586 -10.632 1.00 0.00 C ATOM 163 CZ2 TRP A 10 -8.310 7.358 -11.376 1.00 0.00 C ATOM 164 CZ3 TRP A 10 -8.105 9.478 -10.222 1.00 0.00 C ATOM 165 CH2 TRP A 10 -8.875 8.368 -10.594 1.00 0.00 C ATOM 0 H TRP A 10 -3.666 9.263 -9.396 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.558 7.537 -11.345 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.949 10.237 -11.383 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.316 9.579 -12.879 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.050 6.794 -13.191 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.415 5.780 -12.941 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.185 10.448 -10.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -8.898 6.500 -11.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.544 10.256 -9.615 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.905 8.293 -10.276 1.00 0.00 H new ATOM 176 N SER A 11 -0.697 10.128 -10.731 1.00 0.00 N ATOM 177 CA SER A 11 0.628 10.737 -11.071 1.00 0.00 C ATOM 178 C SER A 11 1.749 10.034 -10.294 1.00 0.00 C ATOM 179 O SER A 11 2.908 10.113 -10.663 1.00 0.00 O ATOM 180 CB SER A 11 0.616 12.222 -10.704 1.00 0.00 C ATOM 181 OG SER A 11 -0.706 12.728 -10.838 1.00 0.00 O ATOM 0 H SER A 11 -1.141 10.498 -9.891 1.00 0.00 H new ATOM 0 HA SER A 11 0.806 10.621 -12.140 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.968 12.359 -9.682 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.297 12.774 -11.352 1.00 0.00 H new ATOM 0 HG SER A 11 -0.718 13.679 -10.602 1.00 0.00 H new ATOM 187 N MET A 12 1.420 9.360 -9.220 1.00 0.00 N ATOM 188 CA MET A 12 2.464 8.662 -8.412 1.00 0.00 C ATOM 189 C MET A 12 2.798 7.304 -9.044 1.00 0.00 C ATOM 190 O MET A 12 3.867 6.763 -8.827 1.00 0.00 O ATOM 191 CB MET A 12 1.933 8.450 -6.985 1.00 0.00 C ATOM 192 CG MET A 12 2.969 8.935 -5.965 1.00 0.00 C ATOM 193 SD MET A 12 3.994 7.544 -5.423 1.00 0.00 S ATOM 194 CE MET A 12 2.698 6.636 -4.546 1.00 0.00 C ATOM 0 H MET A 12 0.468 9.264 -8.867 1.00 0.00 H new ATOM 0 HA MET A 12 3.369 9.270 -8.385 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.997 8.993 -6.852 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.716 7.394 -6.822 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.595 9.709 -6.409 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.467 9.384 -5.108 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.050 6.372 -3.549 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.809 7.261 -4.463 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.454 5.728 -5.097 1.00 0.00 H new ATOM 204 N VAL A 13 1.894 6.745 -9.811 1.00 0.00 N ATOM 205 CA VAL A 13 2.162 5.414 -10.441 1.00 0.00 C ATOM 206 C VAL A 13 2.883 5.617 -11.775 1.00 0.00 C ATOM 207 O VAL A 13 3.907 5.011 -12.032 1.00 0.00 O ATOM 208 CB VAL A 13 0.848 4.654 -10.694 1.00 0.00 C ATOM 209 CG1 VAL A 13 1.155 3.158 -10.797 1.00 0.00 C ATOM 210 CG2 VAL A 13 -0.148 4.892 -9.545 1.00 0.00 C ATOM 0 H VAL A 13 0.984 7.152 -10.028 1.00 0.00 H new ATOM 0 HA VAL A 13 2.783 4.830 -9.761 1.00 0.00 H new ATOM 0 HB VAL A 13 0.401 5.015 -11.620 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.231 2.608 -10.976 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.846 2.984 -11.622 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.607 2.814 -9.866 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.070 4.346 -9.744 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.286 4.542 -8.609 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.367 5.957 -9.468 1.00 0.00 H new ATOM 220 N ASN A 14 2.353 6.460 -12.628 1.00 0.00 N ATOM 221 CA ASN A 14 3.004 6.701 -13.950 1.00 0.00 C ATOM 222 C ASN A 14 4.004 7.859 -13.827 1.00 0.00 C ATOM 223 O ASN A 14 3.953 8.821 -14.572 1.00 0.00 O ATOM 224 CB ASN A 14 1.935 7.043 -14.996 1.00 0.00 C ATOM 225 CG ASN A 14 1.116 8.251 -14.532 1.00 0.00 C ATOM 226 OD1 ASN A 14 1.539 9.001 -13.675 1.00 0.00 O ATOM 227 ND2 ASN A 14 -0.051 8.476 -15.073 1.00 0.00 N ATOM 0 H ASN A 14 1.498 6.991 -12.464 1.00 0.00 H new ATOM 0 HA ASN A 14 3.534 5.802 -14.263 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.408 7.260 -15.954 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.279 6.186 -15.151 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.605 9.280 -14.776 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.409 7.848 -15.793 1.00 0.00 H new ATOM 234 N ASP A 15 4.911 7.768 -12.889 1.00 0.00 N ATOM 235 CA ASP A 15 5.917 8.853 -12.706 1.00 0.00 C ATOM 236 C ASP A 15 7.300 8.327 -13.092 1.00 0.00 C ATOM 237 O ASP A 15 7.583 7.151 -12.962 1.00 0.00 O ATOM 238 CB ASP A 15 5.935 9.293 -11.242 1.00 0.00 C ATOM 239 CG ASP A 15 6.303 10.775 -11.159 1.00 0.00 C ATOM 240 OD1 ASP A 15 7.440 11.100 -11.457 1.00 0.00 O ATOM 241 OD2 ASP A 15 5.441 11.560 -10.801 1.00 0.00 O ATOM 0 H ASP A 15 4.997 6.986 -12.240 1.00 0.00 H new ATOM 0 HA ASP A 15 5.655 9.702 -13.337 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.958 9.124 -10.788 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.655 8.697 -10.681 1.00 0.00 H new ATOM 246 N LYS A 16 8.162 9.191 -13.565 1.00 0.00 N ATOM 247 CA LYS A 16 9.529 8.747 -13.959 1.00 0.00 C ATOM 248 C LYS A 16 10.288 8.296 -12.709 1.00 0.00 C ATOM 249 O LYS A 16 11.097 7.389 -12.758 1.00 0.00 O ATOM 250 CB LYS A 16 10.274 9.911 -14.630 1.00 0.00 C ATOM 251 CG LYS A 16 10.482 9.605 -16.117 1.00 0.00 C ATOM 252 CD LYS A 16 11.648 10.440 -16.653 1.00 0.00 C ATOM 253 CE LYS A 16 11.365 10.849 -18.099 1.00 0.00 C ATOM 254 NZ LYS A 16 11.537 9.668 -18.993 1.00 0.00 N ATOM 0 H LYS A 16 7.976 10.185 -13.695 1.00 0.00 H new ATOM 0 HA LYS A 16 9.460 7.917 -14.662 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.705 10.834 -14.515 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.237 10.068 -14.143 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.687 8.544 -16.255 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.573 9.829 -16.676 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.788 11.327 -16.035 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.573 9.866 -16.601 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.351 11.239 -18.186 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.041 11.649 -18.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.345 9.946 -19.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.512 9.315 -18.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.874 8.918 -18.709 1.00 0.00 H new ATOM 268 N SER A 17 10.028 8.925 -11.591 1.00 0.00 N ATOM 269 CA SER A 17 10.728 8.539 -10.330 1.00 0.00 C ATOM 270 C SER A 17 10.337 7.109 -9.949 1.00 0.00 C ATOM 271 O SER A 17 11.101 6.396 -9.326 1.00 0.00 O ATOM 272 CB SER A 17 10.328 9.499 -9.210 1.00 0.00 C ATOM 273 OG SER A 17 11.282 9.421 -8.159 1.00 0.00 O ATOM 0 H SER A 17 9.360 9.690 -11.498 1.00 0.00 H new ATOM 0 HA SER A 17 11.806 8.591 -10.480 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.274 10.518 -9.592 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.336 9.246 -8.835 1.00 0.00 H new ATOM 0 HG SER A 17 11.339 10.287 -7.704 1.00 0.00 H new ATOM 279 N ASN A 18 9.156 6.683 -10.326 1.00 0.00 N ATOM 280 CA ASN A 18 8.714 5.295 -9.997 1.00 0.00 C ATOM 281 C ASN A 18 8.955 4.388 -11.198 1.00 0.00 C ATOM 282 O ASN A 18 8.179 3.493 -11.479 1.00 0.00 O ATOM 283 CB ASN A 18 7.225 5.296 -9.640 1.00 0.00 C ATOM 284 CG ASN A 18 7.021 6.009 -8.302 1.00 0.00 C ATOM 285 OD1 ASN A 18 7.399 5.501 -7.267 1.00 0.00 O ATOM 286 ND2 ASN A 18 6.434 7.174 -8.278 1.00 0.00 N ATOM 0 H ASN A 18 8.479 7.239 -10.848 1.00 0.00 H new ATOM 0 HA ASN A 18 9.284 4.926 -9.144 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.653 5.796 -10.422 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.854 4.273 -9.579 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.294 7.656 -7.390 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.116 7.603 -9.147 1.00 0.00 H new ATOM 293 N GLU A 19 10.035 4.608 -11.903 1.00 0.00 N ATOM 294 CA GLU A 19 10.347 3.758 -13.081 1.00 0.00 C ATOM 295 C GLU A 19 10.797 2.381 -12.595 1.00 0.00 C ATOM 296 O GLU A 19 11.911 2.209 -12.140 1.00 0.00 O ATOM 297 CB GLU A 19 11.468 4.405 -13.897 1.00 0.00 C ATOM 298 CG GLU A 19 11.458 3.836 -15.318 1.00 0.00 C ATOM 299 CD GLU A 19 11.860 4.928 -16.310 1.00 0.00 C ATOM 300 OE1 GLU A 19 12.991 5.381 -16.236 1.00 0.00 O ATOM 301 OE2 GLU A 19 11.032 5.293 -17.128 1.00 0.00 O ATOM 0 H GLU A 19 10.714 5.344 -11.709 1.00 0.00 H new ATOM 0 HA GLU A 19 9.461 3.656 -13.707 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.334 5.486 -13.926 1.00 0.00 H new ATOM 0 HB3 GLU A 19 12.432 4.216 -13.425 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.147 2.995 -15.389 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.466 3.456 -15.562 1.00 0.00 H new ATOM 308 N LYS A 20 9.923 1.407 -12.684 1.00 0.00 N ATOM 309 CA LYS A 20 10.239 0.004 -12.234 1.00 0.00 C ATOM 310 C LYS A 20 10.094 -0.119 -10.712 1.00 0.00 C ATOM 311 O LYS A 20 10.566 -1.070 -10.118 1.00 0.00 O ATOM 312 CB LYS A 20 11.659 -0.411 -12.653 1.00 0.00 C ATOM 313 CG LYS A 20 11.709 -1.928 -12.874 1.00 0.00 C ATOM 314 CD LYS A 20 12.544 -2.240 -14.118 1.00 0.00 C ATOM 315 CE LYS A 20 11.682 -2.061 -15.369 1.00 0.00 C ATOM 316 NZ LYS A 20 12.372 -2.676 -16.539 1.00 0.00 N ATOM 0 H LYS A 20 8.981 1.524 -13.058 1.00 0.00 H new ATOM 0 HA LYS A 20 9.527 -0.664 -12.718 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.946 0.109 -13.567 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.375 -0.122 -11.884 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.141 -2.418 -12.002 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.700 -2.321 -12.994 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.410 -1.580 -14.163 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.923 -3.261 -14.068 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.707 -2.526 -15.222 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.505 -1.001 -15.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.787 -2.555 -17.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.292 -2.213 -16.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.519 -3.690 -16.362 1.00 0.00 H new ATOM 330 N PHE A 21 9.425 0.815 -10.082 1.00 0.00 N ATOM 331 CA PHE A 21 9.225 0.732 -8.604 1.00 0.00 C ATOM 332 C PHE A 21 7.749 0.434 -8.341 1.00 0.00 C ATOM 333 O PHE A 21 7.401 -0.313 -7.447 1.00 0.00 O ATOM 334 CB PHE A 21 9.611 2.061 -7.952 1.00 0.00 C ATOM 335 CG PHE A 21 11.114 2.140 -7.846 1.00 0.00 C ATOM 336 CD1 PHE A 21 11.814 1.190 -7.091 1.00 0.00 C ATOM 337 CD2 PHE A 21 11.809 3.159 -8.507 1.00 0.00 C ATOM 338 CE1 PHE A 21 13.208 1.258 -6.999 1.00 0.00 C ATOM 339 CE2 PHE A 21 13.203 3.229 -8.414 1.00 0.00 C ATOM 340 CZ PHE A 21 13.904 2.278 -7.659 1.00 0.00 C ATOM 0 H PHE A 21 9.009 1.632 -10.529 1.00 0.00 H new ATOM 0 HA PHE A 21 9.850 -0.055 -8.182 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.231 2.894 -8.543 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.159 2.140 -6.963 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.277 0.405 -6.580 1.00 0.00 H new ATOM 0 HD2 PHE A 21 11.269 3.891 -9.089 1.00 0.00 H new ATOM 0 HE1 PHE A 21 13.747 0.524 -6.419 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.739 4.016 -8.924 1.00 0.00 H new ATOM 0 HZ PHE A 21 14.980 2.332 -7.587 1.00 0.00 H new ATOM 350 N ILE A 22 6.888 1.004 -9.140 1.00 0.00 N ATOM 351 CA ILE A 22 5.427 0.762 -8.992 1.00 0.00 C ATOM 352 C ILE A 22 4.757 1.079 -10.333 1.00 0.00 C ATOM 353 O ILE A 22 5.114 2.033 -11.000 1.00 0.00 O ATOM 354 CB ILE A 22 4.857 1.651 -7.874 1.00 0.00 C ATOM 355 CG1 ILE A 22 3.351 1.403 -7.738 1.00 0.00 C ATOM 356 CG2 ILE A 22 5.105 3.129 -8.188 1.00 0.00 C ATOM 357 CD1 ILE A 22 2.829 2.094 -6.478 1.00 0.00 C ATOM 0 H ILE A 22 7.141 1.636 -9.900 1.00 0.00 H new ATOM 0 HA ILE A 22 5.237 -0.276 -8.721 1.00 0.00 H new ATOM 0 HB ILE A 22 5.357 1.401 -6.938 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.829 1.783 -8.616 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.152 0.333 -7.687 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.696 3.745 -7.387 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.177 3.308 -8.272 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.619 3.388 -9.129 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.758 1.917 -6.383 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.342 1.693 -5.604 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.014 3.166 -6.548 1.00 0.00 H new ATOM 369 N HIS A 23 3.808 0.277 -10.744 1.00 0.00 N ATOM 370 CA HIS A 23 3.135 0.530 -12.050 1.00 0.00 C ATOM 371 C HIS A 23 1.791 -0.193 -12.099 1.00 0.00 C ATOM 372 O HIS A 23 1.434 -0.933 -11.202 1.00 0.00 O ATOM 373 CB HIS A 23 4.028 0.030 -13.192 1.00 0.00 C ATOM 374 CG HIS A 23 4.372 -1.421 -12.977 1.00 0.00 C ATOM 375 ND1 HIS A 23 4.207 -2.374 -13.971 1.00 0.00 N ATOM 376 CD2 HIS A 23 4.881 -2.095 -11.893 1.00 0.00 C ATOM 377 CE1 HIS A 23 4.612 -3.556 -13.471 1.00 0.00 C ATOM 378 NE2 HIS A 23 5.031 -3.442 -12.208 1.00 0.00 N ATOM 0 H HIS A 23 3.472 -0.539 -10.232 1.00 0.00 H new ATOM 0 HA HIS A 23 2.965 1.601 -12.160 1.00 0.00 H new ATOM 0 HB2 HIS A 23 3.516 0.154 -14.146 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.940 0.626 -13.240 1.00 0.00 H new ATOM 0 HD2 HIS A 23 5.127 -1.647 -10.941 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.600 -4.484 -14.024 1.00 0.00 H new ATOM 0 HE2 HIS A 23 5.385 -4.184 -11.604 1.00 0.00 H new ATOM 386 N TRP A 24 1.048 0.025 -13.151 1.00 0.00 N ATOM 387 CA TRP A 24 -0.283 -0.634 -13.293 1.00 0.00 C ATOM 388 C TRP A 24 -0.079 -2.098 -13.685 1.00 0.00 C ATOM 389 O TRP A 24 1.018 -2.511 -14.015 1.00 0.00 O ATOM 390 CB TRP A 24 -1.097 0.082 -14.378 1.00 0.00 C ATOM 391 CG TRP A 24 -1.090 1.559 -14.119 1.00 0.00 C ATOM 392 CD1 TRP A 24 -0.179 2.429 -14.613 1.00 0.00 C ATOM 393 CD2 TRP A 24 -2.013 2.347 -13.314 1.00 0.00 C ATOM 394 NE1 TRP A 24 -0.481 3.700 -14.162 1.00 0.00 N ATOM 395 CE2 TRP A 24 -1.605 3.702 -13.357 1.00 0.00 C ATOM 396 CE3 TRP A 24 -3.153 2.022 -12.557 1.00 0.00 C ATOM 397 CZ2 TRP A 24 -2.303 4.698 -12.675 1.00 0.00 C ATOM 398 CZ3 TRP A 24 -3.858 3.022 -11.869 1.00 0.00 C ATOM 399 CH2 TRP A 24 -3.434 4.357 -11.927 1.00 0.00 C ATOM 0 H TRP A 24 1.309 0.637 -13.925 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.822 -0.581 -12.347 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.675 -0.127 -15.361 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -2.121 -0.291 -14.385 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.650 2.172 -15.256 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.059 4.534 -14.394 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.488 0.997 -12.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -1.973 5.725 -12.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -4.733 2.761 -11.291 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.980 5.121 -11.394 1.00 0.00 H new ATOM 410 N SER A 25 -1.123 -2.885 -13.646 1.00 0.00 N ATOM 411 CA SER A 25 -0.993 -4.327 -14.013 1.00 0.00 C ATOM 412 C SER A 25 -1.053 -4.479 -15.534 1.00 0.00 C ATOM 413 O SER A 25 -2.085 -4.793 -16.097 1.00 0.00 O ATOM 414 CB SER A 25 -2.127 -5.123 -13.360 1.00 0.00 C ATOM 415 OG SER A 25 -1.580 -5.990 -12.375 1.00 0.00 O ATOM 0 H SER A 25 -2.061 -2.591 -13.375 1.00 0.00 H new ATOM 0 HA SER A 25 -0.036 -4.709 -13.657 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.849 -4.445 -12.905 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.663 -5.700 -14.113 1.00 0.00 H new ATOM 0 HG SER A 25 -2.301 -6.501 -11.952 1.00 0.00 H new ATOM 468 N SER A 30 -5.315 -2.641 -11.607 1.00 0.00 N ATOM 469 CA SER A 30 -4.646 -3.167 -10.380 1.00 0.00 C ATOM 470 C SER A 30 -3.207 -2.648 -10.308 1.00 0.00 C ATOM 471 O SER A 30 -2.674 -2.134 -11.272 1.00 0.00 O ATOM 472 CB SER A 30 -4.629 -4.694 -10.428 1.00 0.00 C ATOM 473 OG SER A 30 -5.833 -5.159 -11.024 1.00 0.00 O ATOM 0 HA SER A 30 -5.195 -2.831 -9.500 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.769 -5.042 -11.000 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.528 -5.100 -9.421 1.00 0.00 H new ATOM 0 HG SER A 30 -6.601 -4.816 -10.520 1.00 0.00 H new ATOM 479 N ILE A 31 -2.579 -2.784 -9.167 1.00 0.00 N ATOM 480 CA ILE A 31 -1.173 -2.305 -9.015 1.00 0.00 C ATOM 481 C ILE A 31 -0.259 -3.501 -8.732 1.00 0.00 C ATOM 482 O ILE A 31 -0.681 -4.492 -8.165 1.00 0.00 O ATOM 483 CB ILE A 31 -1.092 -1.313 -7.852 1.00 0.00 C ATOM 484 CG1 ILE A 31 -2.150 -0.221 -8.037 1.00 0.00 C ATOM 485 CG2 ILE A 31 0.297 -0.673 -7.820 1.00 0.00 C ATOM 486 CD1 ILE A 31 -2.234 0.630 -6.769 1.00 0.00 C ATOM 0 H ILE A 31 -2.982 -3.208 -8.332 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.855 -1.811 -9.933 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.271 -1.840 -6.915 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.895 0.406 -8.892 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.119 -0.672 -8.250 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.353 0.033 -6.992 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.052 -1.448 -7.688 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.477 -0.147 -8.758 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.987 1.407 -6.901 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.509 -0.002 -5.924 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.266 1.092 -6.576 1.00 0.00 H new ATOM 498 N VAL A 32 0.987 -3.415 -9.124 1.00 0.00 N ATOM 499 CA VAL A 32 1.933 -4.547 -8.883 1.00 0.00 C ATOM 500 C VAL A 32 3.213 -4.019 -8.230 1.00 0.00 C ATOM 501 O VAL A 32 3.929 -3.220 -8.805 1.00 0.00 O ATOM 502 CB VAL A 32 2.278 -5.214 -10.218 1.00 0.00 C ATOM 503 CG1 VAL A 32 3.150 -6.448 -9.970 1.00 0.00 C ATOM 504 CG2 VAL A 32 0.987 -5.639 -10.920 1.00 0.00 C ATOM 0 H VAL A 32 1.391 -2.609 -9.601 1.00 0.00 H new ATOM 0 HA VAL A 32 1.465 -5.275 -8.221 1.00 0.00 H new ATOM 0 HB VAL A 32 2.823 -4.507 -10.844 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.393 -6.919 -10.922 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.070 -6.148 -9.468 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.609 -7.156 -9.343 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.229 -6.114 -11.871 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.445 -6.344 -10.290 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.365 -4.762 -11.101 1.00 0.00 H new ATOM 514 N VAL A 33 3.510 -4.466 -7.034 1.00 0.00 N ATOM 515 CA VAL A 33 4.749 -3.999 -6.340 1.00 0.00 C ATOM 516 C VAL A 33 5.808 -5.111 -6.390 1.00 0.00 C ATOM 517 O VAL A 33 5.671 -6.113 -5.712 1.00 0.00 O ATOM 518 CB VAL A 33 4.431 -3.674 -4.876 1.00 0.00 C ATOM 519 CG1 VAL A 33 5.690 -3.154 -4.167 1.00 0.00 C ATOM 520 CG2 VAL A 33 3.338 -2.603 -4.816 1.00 0.00 C ATOM 0 H VAL A 33 2.947 -5.135 -6.509 1.00 0.00 H new ATOM 0 HA VAL A 33 5.125 -3.105 -6.837 1.00 0.00 H new ATOM 0 HB VAL A 33 4.087 -4.580 -4.378 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.454 -2.926 -3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.469 -3.916 -4.204 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.042 -2.251 -4.666 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.112 -2.372 -3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.684 -1.701 -5.321 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.439 -2.973 -5.309 1.00 0.00 H new ATOM 530 N PRO A 34 6.842 -4.893 -7.175 1.00 0.00 N ATOM 531 CA PRO A 34 7.897 -5.929 -7.240 1.00 0.00 C ATOM 532 C PRO A 34 8.877 -5.731 -6.081 1.00 0.00 C ATOM 533 O PRO A 34 9.406 -6.680 -5.534 1.00 0.00 O ATOM 534 CB PRO A 34 8.589 -5.704 -8.582 1.00 0.00 C ATOM 535 CG PRO A 34 8.313 -4.241 -8.968 1.00 0.00 C ATOM 536 CD PRO A 34 7.097 -3.791 -8.141 1.00 0.00 C ATOM 0 HA PRO A 34 7.502 -6.942 -7.159 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.660 -5.890 -8.504 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.201 -6.386 -9.339 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.179 -3.614 -8.756 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.110 -4.153 -10.035 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.300 -2.854 -7.622 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.230 -3.620 -8.779 1.00 0.00 H new ATOM 544 N ASN A 35 9.114 -4.499 -5.702 1.00 0.00 N ATOM 545 CA ASN A 35 10.051 -4.223 -4.573 1.00 0.00 C ATOM 546 C ASN A 35 9.339 -3.371 -3.517 1.00 0.00 C ATOM 547 O ASN A 35 9.450 -2.161 -3.501 1.00 0.00 O ATOM 548 CB ASN A 35 11.278 -3.475 -5.098 1.00 0.00 C ATOM 549 CG ASN A 35 12.127 -4.422 -5.948 1.00 0.00 C ATOM 550 OD1 ASN A 35 12.890 -5.209 -5.423 1.00 0.00 O ATOM 551 ND2 ASN A 35 12.025 -4.381 -7.249 1.00 0.00 N ATOM 0 H ASN A 35 8.697 -3.672 -6.128 1.00 0.00 H new ATOM 0 HA ASN A 35 10.369 -5.164 -4.124 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.967 -2.616 -5.692 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.867 -3.090 -4.265 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.586 -5.009 -7.825 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.385 -3.721 -7.690 1.00 0.00 H new ATOM 558 N ARG A 36 8.602 -4.004 -2.645 1.00 0.00 N ATOM 559 CA ARG A 36 7.858 -3.258 -1.582 1.00 0.00 C ATOM 560 C ARG A 36 8.826 -2.465 -0.691 1.00 0.00 C ATOM 561 O ARG A 36 8.443 -1.496 -0.062 1.00 0.00 O ATOM 562 CB ARG A 36 7.092 -4.259 -0.714 1.00 0.00 C ATOM 563 CG ARG A 36 8.064 -5.289 -0.120 1.00 0.00 C ATOM 564 CD ARG A 36 7.307 -6.564 0.260 1.00 0.00 C ATOM 565 NE ARG A 36 7.424 -6.785 1.728 1.00 0.00 N ATOM 566 CZ ARG A 36 7.563 -7.995 2.197 1.00 0.00 C ATOM 567 NH1 ARG A 36 6.512 -8.748 2.384 1.00 0.00 N ATOM 568 NH2 ARG A 36 8.753 -8.452 2.481 1.00 0.00 N ATOM 0 H ARG A 36 8.481 -5.016 -2.621 1.00 0.00 H new ATOM 0 HA ARG A 36 7.171 -2.560 -2.061 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.571 -3.735 0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.333 -4.765 -1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.846 -5.522 -0.842 1.00 0.00 H new ATOM 0 HG3 ARG A 36 8.556 -4.872 0.759 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.258 -6.477 -0.024 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.714 -7.418 -0.282 1.00 0.00 H new ATOM 0 HE ARG A 36 7.396 -5.991 2.367 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.583 -8.390 2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.621 -9.694 2.751 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.573 -7.863 2.336 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.862 -9.398 2.848 1.00 0.00 H new ATOM 582 N GLU A 37 10.060 -2.885 -0.611 1.00 0.00 N ATOM 583 CA GLU A 37 11.044 -2.176 0.265 1.00 0.00 C ATOM 584 C GLU A 37 11.661 -0.977 -0.462 1.00 0.00 C ATOM 585 O GLU A 37 11.792 0.094 0.102 1.00 0.00 O ATOM 586 CB GLU A 37 12.156 -3.146 0.669 1.00 0.00 C ATOM 587 CG GLU A 37 12.995 -2.527 1.788 1.00 0.00 C ATOM 588 CD GLU A 37 13.602 -3.638 2.646 1.00 0.00 C ATOM 589 OE1 GLU A 37 14.595 -4.210 2.224 1.00 0.00 O ATOM 590 OE2 GLU A 37 13.066 -3.898 3.710 1.00 0.00 O ATOM 0 H GLU A 37 10.432 -3.690 -1.115 1.00 0.00 H new ATOM 0 HA GLU A 37 10.520 -1.815 1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 37 11.725 -4.090 1.003 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.787 -3.370 -0.191 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.785 -1.908 1.364 1.00 0.00 H new ATOM 0 HG3 GLU A 37 12.375 -1.875 2.404 1.00 0.00 H new ATOM 597 N ARG A 38 12.061 -1.150 -1.695 1.00 0.00 N ATOM 598 CA ARG A 38 12.694 -0.023 -2.447 1.00 0.00 C ATOM 599 C ARG A 38 11.683 1.109 -2.683 1.00 0.00 C ATOM 600 O ARG A 38 11.944 2.254 -2.369 1.00 0.00 O ATOM 601 CB ARG A 38 13.210 -0.541 -3.792 1.00 0.00 C ATOM 602 CG ARG A 38 14.564 -1.229 -3.585 1.00 0.00 C ATOM 603 CD ARG A 38 15.134 -1.683 -4.934 1.00 0.00 C ATOM 604 NE ARG A 38 16.588 -1.363 -4.986 1.00 0.00 N ATOM 605 CZ ARG A 38 17.369 -1.995 -5.820 1.00 0.00 C ATOM 606 NH1 ARG A 38 17.303 -1.740 -7.098 1.00 0.00 N ATOM 607 NH2 ARG A 38 18.219 -2.881 -5.376 1.00 0.00 N ATOM 0 H ARG A 38 11.977 -2.023 -2.215 1.00 0.00 H new ATOM 0 HA ARG A 38 13.522 0.372 -1.858 1.00 0.00 H new ATOM 0 HB2 ARG A 38 12.495 -1.242 -4.223 1.00 0.00 H new ATOM 0 HB3 ARG A 38 13.312 0.284 -4.497 1.00 0.00 H new ATOM 0 HG2 ARG A 38 15.259 -0.544 -3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 38 14.448 -2.087 -2.923 1.00 0.00 H new ATOM 0 HD2 ARG A 38 14.981 -2.754 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 38 14.611 -1.184 -5.750 1.00 0.00 H new ATOM 0 HE ARG A 38 16.974 -0.649 -4.369 1.00 0.00 H new ATOM 0 HH11 ARG A 38 16.641 -1.047 -7.446 1.00 0.00 H new ATOM 0 HH12 ARG A 38 17.913 -2.234 -7.749 1.00 0.00 H new ATOM 0 HH21 ARG A 38 18.273 -3.080 -4.377 1.00 0.00 H new ATOM 0 HH22 ARG A 38 18.829 -3.374 -6.028 1.00 0.00 H new ATOM 621 N PHE A 39 10.542 0.800 -3.247 1.00 0.00 N ATOM 622 CA PHE A 39 9.514 1.857 -3.527 1.00 0.00 C ATOM 623 C PHE A 39 9.190 2.656 -2.245 1.00 0.00 C ATOM 624 O PHE A 39 9.235 3.870 -2.245 1.00 0.00 O ATOM 625 CB PHE A 39 8.244 1.176 -4.084 1.00 0.00 C ATOM 626 CG PHE A 39 7.052 2.116 -4.028 1.00 0.00 C ATOM 627 CD1 PHE A 39 6.292 2.192 -2.856 1.00 0.00 C ATOM 628 CD2 PHE A 39 6.718 2.908 -5.134 1.00 0.00 C ATOM 629 CE1 PHE A 39 5.194 3.057 -2.787 1.00 0.00 C ATOM 630 CE2 PHE A 39 5.620 3.774 -5.065 1.00 0.00 C ATOM 631 CZ PHE A 39 4.858 3.847 -3.892 1.00 0.00 C ATOM 0 H PHE A 39 10.274 -0.143 -3.528 1.00 0.00 H new ATOM 0 HA PHE A 39 9.903 2.561 -4.263 1.00 0.00 H new ATOM 0 HB2 PHE A 39 8.417 0.863 -5.114 1.00 0.00 H new ATOM 0 HB3 PHE A 39 8.028 0.275 -3.509 1.00 0.00 H new ATOM 0 HD1 PHE A 39 6.553 1.582 -2.003 1.00 0.00 H new ATOM 0 HD2 PHE A 39 7.306 2.851 -6.038 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.607 3.115 -1.882 1.00 0.00 H new ATOM 0 HE2 PHE A 39 5.361 4.386 -5.916 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.010 4.514 -3.840 1.00 0.00 H new ATOM 641 N VAL A 40 8.834 1.987 -1.176 1.00 0.00 N ATOM 642 CA VAL A 40 8.478 2.712 0.086 1.00 0.00 C ATOM 643 C VAL A 40 9.636 3.627 0.523 1.00 0.00 C ATOM 644 O VAL A 40 9.450 4.808 0.750 1.00 0.00 O ATOM 645 CB VAL A 40 8.179 1.684 1.197 1.00 0.00 C ATOM 646 CG1 VAL A 40 7.904 2.395 2.530 1.00 0.00 C ATOM 647 CG2 VAL A 40 6.946 0.861 0.821 1.00 0.00 C ATOM 0 H VAL A 40 8.774 0.970 -1.122 1.00 0.00 H new ATOM 0 HA VAL A 40 7.596 3.327 -0.093 1.00 0.00 H new ATOM 0 HB VAL A 40 9.048 1.035 1.304 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.695 1.654 3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.777 2.981 2.817 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.044 3.056 2.419 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.738 0.136 1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.089 1.524 0.702 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.131 0.336 -0.116 1.00 0.00 H new ATOM 657 N GLN A 41 10.811 3.074 0.675 1.00 0.00 N ATOM 658 CA GLN A 41 11.980 3.883 1.146 1.00 0.00 C ATOM 659 C GLN A 41 12.567 4.765 0.029 1.00 0.00 C ATOM 660 O GLN A 41 13.547 5.455 0.249 1.00 0.00 O ATOM 661 CB GLN A 41 13.067 2.926 1.669 1.00 0.00 C ATOM 662 CG GLN A 41 13.388 3.238 3.141 1.00 0.00 C ATOM 663 CD GLN A 41 12.951 2.068 4.027 1.00 0.00 C ATOM 664 OE1 GLN A 41 11.911 2.118 4.652 1.00 0.00 O ATOM 665 NE2 GLN A 41 13.709 1.009 4.101 1.00 0.00 N ATOM 0 H GLN A 41 11.015 2.091 0.493 1.00 0.00 H new ATOM 0 HA GLN A 41 11.634 4.548 1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 41 12.729 1.894 1.574 1.00 0.00 H new ATOM 0 HB3 GLN A 41 13.969 3.023 1.064 1.00 0.00 H new ATOM 0 HG2 GLN A 41 14.457 3.416 3.260 1.00 0.00 H new ATOM 0 HG3 GLN A 41 12.876 4.150 3.449 1.00 0.00 H new ATOM 0 HE21 GLN A 41 14.582 0.969 3.575 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.429 0.221 4.685 1.00 0.00 H new ATOM 674 N GLU A 42 12.000 4.760 -1.152 1.00 0.00 N ATOM 675 CA GLU A 42 12.564 5.616 -2.245 1.00 0.00 C ATOM 676 C GLU A 42 11.459 6.413 -2.951 1.00 0.00 C ATOM 677 O GLU A 42 11.711 7.058 -3.952 1.00 0.00 O ATOM 678 CB GLU A 42 13.276 4.730 -3.271 1.00 0.00 C ATOM 679 CG GLU A 42 14.477 4.052 -2.610 1.00 0.00 C ATOM 680 CD GLU A 42 15.519 3.699 -3.673 1.00 0.00 C ATOM 681 OE1 GLU A 42 15.730 4.510 -4.561 1.00 0.00 O ATOM 682 OE2 GLU A 42 16.091 2.625 -3.580 1.00 0.00 O ATOM 0 H GLU A 42 11.181 4.208 -1.406 1.00 0.00 H new ATOM 0 HA GLU A 42 13.268 6.319 -1.798 1.00 0.00 H new ATOM 0 HB2 GLU A 42 12.588 3.979 -3.659 1.00 0.00 H new ATOM 0 HB3 GLU A 42 13.605 5.330 -4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 42 14.915 4.714 -1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 42 14.156 3.151 -2.088 1.00 0.00 H new ATOM 689 N VAL A 43 10.242 6.382 -2.455 1.00 0.00 N ATOM 690 CA VAL A 43 9.139 7.150 -3.129 1.00 0.00 C ATOM 691 C VAL A 43 8.037 7.535 -2.127 1.00 0.00 C ATOM 692 O VAL A 43 7.394 8.558 -2.280 1.00 0.00 O ATOM 693 CB VAL A 43 8.502 6.310 -4.253 1.00 0.00 C ATOM 694 CG1 VAL A 43 7.627 7.215 -5.135 1.00 0.00 C ATOM 695 CG2 VAL A 43 9.587 5.656 -5.121 1.00 0.00 C ATOM 0 H VAL A 43 9.965 5.864 -1.621 1.00 0.00 H new ATOM 0 HA VAL A 43 9.584 8.054 -3.545 1.00 0.00 H new ATOM 0 HB VAL A 43 7.893 5.527 -3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.176 6.622 -5.930 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.841 7.665 -4.528 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.242 8.001 -5.573 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.117 5.067 -5.909 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.210 6.430 -5.569 1.00 0.00 H new ATOM 0 HG23 VAL A 43 10.205 5.006 -4.502 1.00 0.00 H new ATOM 705 N LEU A 44 7.787 6.725 -1.120 1.00 0.00 N ATOM 706 CA LEU A 44 6.702 7.048 -0.140 1.00 0.00 C ATOM 707 C LEU A 44 6.884 8.460 0.449 1.00 0.00 C ATOM 708 O LEU A 44 5.942 9.229 0.474 1.00 0.00 O ATOM 709 CB LEU A 44 6.705 6.018 0.993 1.00 0.00 C ATOM 710 CG LEU A 44 5.339 6.020 1.681 1.00 0.00 C ATOM 711 CD1 LEU A 44 4.284 5.472 0.720 1.00 0.00 C ATOM 712 CD2 LEU A 44 5.393 5.139 2.930 1.00 0.00 C ATOM 0 H LEU A 44 8.289 5.856 -0.937 1.00 0.00 H new ATOM 0 HA LEU A 44 5.749 7.016 -0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 44 6.925 5.026 0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.488 6.255 1.713 1.00 0.00 H new ATOM 0 HG LEU A 44 5.079 7.039 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.310 5.473 1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.243 6.099 -0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.546 4.453 0.435 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.419 5.141 3.419 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.654 4.120 2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.145 5.527 3.617 1.00 0.00 H new ATOM 724 N PRO A 45 8.080 8.756 0.916 1.00 0.00 N ATOM 725 CA PRO A 45 8.287 10.105 1.504 1.00 0.00 C ATOM 726 C PRO A 45 8.349 11.185 0.412 1.00 0.00 C ATOM 727 O PRO A 45 8.185 12.359 0.689 1.00 0.00 O ATOM 728 CB PRO A 45 9.625 10.010 2.236 1.00 0.00 C ATOM 729 CG PRO A 45 10.393 8.851 1.581 1.00 0.00 C ATOM 730 CD PRO A 45 9.349 7.980 0.865 1.00 0.00 C ATOM 0 HA PRO A 45 7.468 10.387 2.165 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.182 10.943 2.151 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.474 9.825 3.300 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.133 9.227 0.875 1.00 0.00 H new ATOM 0 HG3 PRO A 45 10.933 8.272 2.330 1.00 0.00 H new ATOM 0 HD2 PRO A 45 9.645 7.780 -0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 45 9.239 7.015 1.359 1.00 0.00 H new ATOM 738 N LYS A 46 8.589 10.803 -0.820 1.00 0.00 N ATOM 739 CA LYS A 46 8.669 11.812 -1.923 1.00 0.00 C ATOM 740 C LYS A 46 7.350 12.584 -2.023 1.00 0.00 C ATOM 741 O LYS A 46 7.334 13.758 -2.342 1.00 0.00 O ATOM 742 CB LYS A 46 8.944 11.100 -3.249 1.00 0.00 C ATOM 743 CG LYS A 46 9.797 12.001 -4.153 1.00 0.00 C ATOM 744 CD LYS A 46 10.867 11.164 -4.859 1.00 0.00 C ATOM 745 CE LYS A 46 12.064 12.052 -5.210 1.00 0.00 C ATOM 746 NZ LYS A 46 13.110 11.914 -4.156 1.00 0.00 N ATOM 0 H LYS A 46 8.733 9.835 -1.109 1.00 0.00 H new ATOM 0 HA LYS A 46 9.477 12.511 -1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.461 10.158 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.004 10.857 -3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.164 12.496 -4.890 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.268 12.785 -3.560 1.00 0.00 H new ATOM 0 HD2 LYS A 46 11.186 10.344 -4.215 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.455 10.717 -5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 46 12.470 11.767 -6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 46 11.748 13.092 -5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 13.924 12.517 -4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 12.719 12.207 -3.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 13.418 10.922 -4.101 1.00 0.00 H new ATOM 760 N TYR A 47 6.247 11.932 -1.757 1.00 0.00 N ATOM 761 CA TYR A 47 4.928 12.623 -1.841 1.00 0.00 C ATOM 762 C TYR A 47 4.384 12.868 -0.432 1.00 0.00 C ATOM 763 O TYR A 47 4.053 13.983 -0.075 1.00 0.00 O ATOM 764 CB TYR A 47 3.954 11.753 -2.634 1.00 0.00 C ATOM 765 CG TYR A 47 4.441 11.639 -4.059 1.00 0.00 C ATOM 766 CD1 TYR A 47 5.552 10.840 -4.355 1.00 0.00 C ATOM 767 CD2 TYR A 47 3.790 12.340 -5.083 1.00 0.00 C ATOM 768 CE1 TYR A 47 6.010 10.738 -5.675 1.00 0.00 C ATOM 769 CE2 TYR A 47 4.249 12.240 -6.402 1.00 0.00 C ATOM 770 CZ TYR A 47 5.359 11.439 -6.698 1.00 0.00 C ATOM 771 OH TYR A 47 5.813 11.341 -7.998 1.00 0.00 O ATOM 0 H TYR A 47 6.204 10.950 -1.485 1.00 0.00 H new ATOM 0 HA TYR A 47 5.047 13.582 -2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.879 10.764 -2.182 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.956 12.190 -2.612 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.056 10.302 -3.566 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.934 12.958 -4.855 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.865 10.119 -5.904 1.00 0.00 H new ATOM 0 HE2 TYR A 47 3.747 12.780 -7.191 1.00 0.00 H new ATOM 0 HH TYR A 47 5.089 11.576 -8.616 1.00 0.00 H new ATOM 781 N PHE A 48 4.295 11.839 0.371 1.00 0.00 N ATOM 782 CA PHE A 48 3.778 12.013 1.761 1.00 0.00 C ATOM 783 C PHE A 48 4.948 12.329 2.694 1.00 0.00 C ATOM 784 O PHE A 48 6.099 12.211 2.317 1.00 0.00 O ATOM 785 CB PHE A 48 3.087 10.729 2.227 1.00 0.00 C ATOM 786 CG PHE A 48 2.078 10.287 1.194 1.00 0.00 C ATOM 787 CD1 PHE A 48 0.869 10.982 1.046 1.00 0.00 C ATOM 788 CD2 PHE A 48 2.353 9.181 0.385 1.00 0.00 C ATOM 789 CE1 PHE A 48 -0.063 10.566 0.087 1.00 0.00 C ATOM 790 CE2 PHE A 48 1.422 8.766 -0.575 1.00 0.00 C ATOM 791 CZ PHE A 48 0.214 9.458 -0.723 1.00 0.00 C ATOM 0 H PHE A 48 4.558 10.885 0.124 1.00 0.00 H new ATOM 0 HA PHE A 48 3.057 12.831 1.779 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.827 9.944 2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.592 10.898 3.183 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.657 11.837 1.671 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.284 8.646 0.500 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -0.995 11.100 -0.028 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.636 7.912 -1.201 1.00 0.00 H new ATOM 0 HZ PHE A 48 -0.505 9.137 -1.462 1.00 0.00 H new ATOM 801 N LYS A 49 4.661 12.733 3.905 1.00 0.00 N ATOM 802 CA LYS A 49 5.755 13.065 4.864 1.00 0.00 C ATOM 803 C LYS A 49 5.662 12.160 6.098 1.00 0.00 C ATOM 804 O LYS A 49 6.434 11.233 6.256 1.00 0.00 O ATOM 805 CB LYS A 49 5.627 14.530 5.289 1.00 0.00 C ATOM 806 CG LYS A 49 6.307 15.424 4.251 1.00 0.00 C ATOM 807 CD LYS A 49 5.997 16.891 4.557 1.00 0.00 C ATOM 808 CE LYS A 49 6.162 17.727 3.286 1.00 0.00 C ATOM 809 NZ LYS A 49 7.602 18.055 3.090 1.00 0.00 N ATOM 0 H LYS A 49 3.716 12.847 4.270 1.00 0.00 H new ATOM 0 HA LYS A 49 6.719 12.907 4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.576 14.801 5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.085 14.677 6.267 1.00 0.00 H new ATOM 0 HG2 LYS A 49 7.384 15.259 4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.957 15.169 3.251 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.980 16.986 4.938 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.665 17.259 5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.783 17.177 2.425 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.577 18.643 3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.714 18.623 2.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.949 18.596 3.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.149 17.175 2.999 1.00 0.00 H new ATOM 823 N HIS A 50 4.730 12.430 6.978 1.00 0.00 N ATOM 824 CA HIS A 50 4.591 11.595 8.209 1.00 0.00 C ATOM 825 C HIS A 50 3.623 10.439 7.939 1.00 0.00 C ATOM 826 O HIS A 50 2.524 10.399 8.462 1.00 0.00 O ATOM 827 CB HIS A 50 4.056 12.456 9.361 1.00 0.00 C ATOM 828 CG HIS A 50 4.876 13.713 9.490 1.00 0.00 C ATOM 829 ND1 HIS A 50 6.262 13.696 9.490 1.00 0.00 N ATOM 830 CD2 HIS A 50 4.517 15.032 9.623 1.00 0.00 C ATOM 831 CE1 HIS A 50 6.683 14.969 9.619 1.00 0.00 C ATOM 832 NE2 HIS A 50 5.659 15.823 9.704 1.00 0.00 N ATOM 0 H HIS A 50 4.059 13.194 6.896 1.00 0.00 H new ATOM 0 HA HIS A 50 5.567 11.193 8.483 1.00 0.00 H new ATOM 0 HB2 HIS A 50 3.012 12.710 9.181 1.00 0.00 H new ATOM 0 HB3 HIS A 50 4.091 11.892 10.293 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.502 15.400 9.659 1.00 0.00 H new ATOM 0 HE1 HIS A 50 7.722 15.263 9.650 1.00 0.00 H new ATOM 0 HE2 HIS A 50 5.705 16.837 9.806 1.00 0.00 H new ATOM 840 N SER A 51 4.026 9.495 7.126 1.00 0.00 N ATOM 841 CA SER A 51 3.136 8.337 6.819 1.00 0.00 C ATOM 842 C SER A 51 3.972 7.168 6.291 1.00 0.00 C ATOM 843 O SER A 51 4.950 7.359 5.593 1.00 0.00 O ATOM 844 CB SER A 51 2.113 8.748 5.760 1.00 0.00 C ATOM 845 OG SER A 51 1.188 9.664 6.332 1.00 0.00 O ATOM 0 H SER A 51 4.934 9.477 6.662 1.00 0.00 H new ATOM 0 HA SER A 51 2.619 8.030 7.728 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.617 9.206 4.909 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.588 7.870 5.385 1.00 0.00 H new ATOM 0 HG SER A 51 1.353 9.737 7.295 1.00 0.00 H new ATOM 851 N ASN A 52 3.588 5.961 6.619 1.00 0.00 N ATOM 852 CA ASN A 52 4.348 4.766 6.141 1.00 0.00 C ATOM 853 C ASN A 52 3.389 3.819 5.416 1.00 0.00 C ATOM 854 O ASN A 52 2.253 4.159 5.145 1.00 0.00 O ATOM 855 CB ASN A 52 4.969 4.041 7.338 1.00 0.00 C ATOM 856 CG ASN A 52 5.919 4.986 8.075 1.00 0.00 C ATOM 857 OD1 ASN A 52 5.519 6.041 8.523 1.00 0.00 O ATOM 858 ND2 ASN A 52 7.172 4.647 8.224 1.00 0.00 N ATOM 0 H ASN A 52 2.777 5.750 7.200 1.00 0.00 H new ATOM 0 HA ASN A 52 5.138 5.083 5.461 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.186 3.697 8.014 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.509 3.157 7.000 1.00 0.00 H new ATOM 0 HD21 ASN A 52 7.813 5.269 8.717 1.00 0.00 H new ATOM 0 HD22 ASN A 52 7.509 3.761 7.848 1.00 0.00 H new ATOM 865 N PHE A 53 3.839 2.624 5.108 1.00 0.00 N ATOM 866 CA PHE A 53 2.970 1.626 4.402 1.00 0.00 C ATOM 867 C PHE A 53 1.603 1.502 5.099 1.00 0.00 C ATOM 868 O PHE A 53 0.623 1.125 4.489 1.00 0.00 O ATOM 869 CB PHE A 53 3.676 0.262 4.420 1.00 0.00 C ATOM 870 CG PHE A 53 3.587 -0.390 3.057 1.00 0.00 C ATOM 871 CD1 PHE A 53 2.345 -0.545 2.430 1.00 0.00 C ATOM 872 CD2 PHE A 53 4.750 -0.845 2.424 1.00 0.00 C ATOM 873 CE1 PHE A 53 2.265 -1.151 1.171 1.00 0.00 C ATOM 874 CE2 PHE A 53 4.670 -1.451 1.165 1.00 0.00 C ATOM 875 CZ PHE A 53 3.428 -1.605 0.539 1.00 0.00 C ATOM 0 H PHE A 53 4.781 2.294 5.318 1.00 0.00 H new ATOM 0 HA PHE A 53 2.804 1.958 3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.721 0.389 4.703 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.218 -0.383 5.170 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.447 -0.196 2.919 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.709 -0.728 2.907 1.00 0.00 H new ATOM 0 HE1 PHE A 53 1.306 -1.268 0.688 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.568 -1.800 0.676 1.00 0.00 H new ATOM 0 HZ PHE A 53 3.367 -2.074 -0.432 1.00 0.00 H new ATOM 885 N ALA A 54 1.532 1.810 6.371 1.00 0.00 N ATOM 886 CA ALA A 54 0.233 1.704 7.101 1.00 0.00 C ATOM 887 C ALA A 54 -0.744 2.768 6.587 1.00 0.00 C ATOM 888 O ALA A 54 -1.876 2.472 6.248 1.00 0.00 O ATOM 889 CB ALA A 54 0.470 1.916 8.598 1.00 0.00 C ATOM 0 H ALA A 54 2.319 2.131 6.935 1.00 0.00 H new ATOM 0 HA ALA A 54 -0.191 0.714 6.932 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -0.478 1.839 9.131 1.00 0.00 H new ATOM 0 HB2 ALA A 54 1.158 1.156 8.969 1.00 0.00 H new ATOM 0 HB3 ALA A 54 0.899 2.905 8.762 1.00 0.00 H new ATOM 895 N SER A 55 -0.315 4.004 6.530 1.00 0.00 N ATOM 896 CA SER A 55 -1.216 5.093 6.044 1.00 0.00 C ATOM 897 C SER A 55 -1.537 4.879 4.562 1.00 0.00 C ATOM 898 O SER A 55 -2.569 5.300 4.075 1.00 0.00 O ATOM 899 CB SER A 55 -0.522 6.443 6.222 1.00 0.00 C ATOM 900 OG SER A 55 -0.848 6.974 7.499 1.00 0.00 O ATOM 0 H SER A 55 0.621 4.306 6.799 1.00 0.00 H new ATOM 0 HA SER A 55 -2.142 5.077 6.619 1.00 0.00 H new ATOM 0 HB2 SER A 55 0.558 6.325 6.129 1.00 0.00 H new ATOM 0 HB3 SER A 55 -0.836 7.132 5.438 1.00 0.00 H new ATOM 0 HG SER A 55 -0.403 7.839 7.617 1.00 0.00 H new ATOM 906 N PHE A 56 -0.655 4.231 3.844 1.00 0.00 N ATOM 907 CA PHE A 56 -0.893 3.987 2.393 1.00 0.00 C ATOM 908 C PHE A 56 -2.050 3.008 2.219 1.00 0.00 C ATOM 909 O PHE A 56 -2.954 3.224 1.433 1.00 0.00 O ATOM 910 CB PHE A 56 0.375 3.386 1.776 1.00 0.00 C ATOM 911 CG PHE A 56 0.344 3.549 0.275 1.00 0.00 C ATOM 912 CD1 PHE A 56 0.077 4.802 -0.284 1.00 0.00 C ATOM 913 CD2 PHE A 56 0.589 2.450 -0.556 1.00 0.00 C ATOM 914 CE1 PHE A 56 0.054 4.960 -1.674 1.00 0.00 C ATOM 915 CE2 PHE A 56 0.568 2.606 -1.948 1.00 0.00 C ATOM 916 CZ PHE A 56 0.300 3.862 -2.506 1.00 0.00 C ATOM 0 H PHE A 56 0.224 3.859 4.205 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.140 4.927 1.899 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.257 3.878 2.186 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.450 2.330 2.034 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.112 5.650 0.358 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.794 1.482 -0.124 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.153 5.929 -2.104 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.758 1.759 -2.590 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.283 3.983 -3.579 1.00 0.00 H new ATOM 926 N VAL A 57 -2.015 1.928 2.945 1.00 0.00 N ATOM 927 CA VAL A 57 -3.092 0.903 2.841 1.00 0.00 C ATOM 928 C VAL A 57 -4.402 1.453 3.417 1.00 0.00 C ATOM 929 O VAL A 57 -5.469 0.985 3.075 1.00 0.00 O ATOM 930 CB VAL A 57 -2.680 -0.353 3.619 1.00 0.00 C ATOM 931 CG1 VAL A 57 -3.723 -1.454 3.412 1.00 0.00 C ATOM 932 CG2 VAL A 57 -1.320 -0.847 3.117 1.00 0.00 C ATOM 0 H VAL A 57 -1.278 1.708 3.615 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.243 0.652 1.791 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.612 -0.109 4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.427 -2.345 3.966 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.693 -1.109 3.771 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.793 -1.694 2.351 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.030 -1.739 3.671 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.389 -1.086 2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.572 -0.068 3.266 1.00 0.00 H new ATOM 942 N ARG A 58 -4.335 2.432 4.288 1.00 0.00 N ATOM 943 CA ARG A 58 -5.593 2.988 4.876 1.00 0.00 C ATOM 944 C ARG A 58 -6.294 3.885 3.850 1.00 0.00 C ATOM 945 O ARG A 58 -7.507 3.887 3.751 1.00 0.00 O ATOM 946 CB ARG A 58 -5.270 3.802 6.131 1.00 0.00 C ATOM 947 CG ARG A 58 -6.442 3.694 7.112 1.00 0.00 C ATOM 948 CD ARG A 58 -5.996 4.125 8.510 1.00 0.00 C ATOM 949 NE ARG A 58 -7.198 4.446 9.332 1.00 0.00 N ATOM 950 CZ ARG A 58 -7.062 5.027 10.492 1.00 0.00 C ATOM 951 NH1 ARG A 58 -6.572 6.235 10.562 1.00 0.00 N ATOM 952 NH2 ARG A 58 -7.420 4.404 11.582 1.00 0.00 N ATOM 0 H ARG A 58 -3.472 2.866 4.614 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.252 2.162 5.145 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.356 3.432 6.595 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.094 4.845 5.868 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.268 4.321 6.775 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -6.811 2.669 7.139 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.420 3.329 8.982 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.343 4.995 8.444 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.128 4.211 8.987 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.296 6.724 9.710 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.465 6.690 11.468 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.807 3.462 11.527 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.313 4.860 12.488 1.00 0.00 H new ATOM 966 N GLN A 59 -5.547 4.647 3.090 1.00 0.00 N ATOM 967 CA GLN A 59 -6.180 5.542 2.072 1.00 0.00 C ATOM 968 C GLN A 59 -6.743 4.698 0.928 1.00 0.00 C ATOM 969 O GLN A 59 -7.886 4.844 0.538 1.00 0.00 O ATOM 970 CB GLN A 59 -5.134 6.512 1.504 1.00 0.00 C ATOM 971 CG GLN A 59 -4.814 7.616 2.520 1.00 0.00 C ATOM 972 CD GLN A 59 -6.084 8.403 2.860 1.00 0.00 C ATOM 973 OE1 GLN A 59 -6.740 8.124 3.844 1.00 0.00 O ATOM 974 NE2 GLN A 59 -6.459 9.382 2.084 1.00 0.00 N ATOM 0 H GLN A 59 -4.529 4.688 3.130 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.982 6.107 2.548 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -4.224 5.967 1.252 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.506 6.956 0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.395 7.177 3.426 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.059 8.288 2.113 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.909 9.617 1.258 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.302 9.912 2.303 1.00 0.00 H new ATOM 983 N LEU A 60 -5.937 3.824 0.382 1.00 0.00 N ATOM 984 CA LEU A 60 -6.397 2.966 -0.750 1.00 0.00 C ATOM 985 C LEU A 60 -7.576 2.093 -0.308 1.00 0.00 C ATOM 986 O LEU A 60 -8.496 1.850 -1.067 1.00 0.00 O ATOM 987 CB LEU A 60 -5.242 2.068 -1.196 1.00 0.00 C ATOM 988 CG LEU A 60 -4.076 2.932 -1.687 1.00 0.00 C ATOM 989 CD1 LEU A 60 -2.780 2.113 -1.656 1.00 0.00 C ATOM 990 CD2 LEU A 60 -4.353 3.396 -3.121 1.00 0.00 C ATOM 0 H LEU A 60 -4.973 3.667 0.675 1.00 0.00 H new ATOM 0 HA LEU A 60 -6.718 3.602 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.917 1.439 -0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.574 1.401 -1.992 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.970 3.801 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.952 2.729 -2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.582 1.784 -0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.884 1.243 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.524 4.011 -3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.460 2.527 -3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.273 3.981 -3.143 1.00 0.00 H new ATOM 1002 N ASN A 61 -7.547 1.610 0.906 1.00 0.00 N ATOM 1003 CA ASN A 61 -8.654 0.737 1.402 1.00 0.00 C ATOM 1004 C ASN A 61 -9.931 1.557 1.590 1.00 0.00 C ATOM 1005 O ASN A 61 -11.028 1.052 1.433 1.00 0.00 O ATOM 1006 CB ASN A 61 -8.256 0.115 2.741 1.00 0.00 C ATOM 1007 CG ASN A 61 -7.411 -1.135 2.493 1.00 0.00 C ATOM 1008 OD1 ASN A 61 -6.331 -1.054 1.944 1.00 0.00 O ATOM 1009 ND2 ASN A 61 -7.863 -2.298 2.874 1.00 0.00 N ATOM 0 H ASN A 61 -6.801 1.783 1.579 1.00 0.00 H new ATOM 0 HA ASN A 61 -8.837 -0.048 0.668 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -7.693 0.835 3.335 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.147 -0.143 3.313 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -7.309 -3.139 2.711 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.770 -2.366 3.335 1.00 0.00 H new ATOM 1016 N MET A 62 -9.799 2.813 1.932 1.00 0.00 N ATOM 1017 CA MET A 62 -11.007 3.666 2.138 1.00 0.00 C ATOM 1018 C MET A 62 -11.554 4.167 0.791 1.00 0.00 C ATOM 1019 O MET A 62 -12.521 4.908 0.756 1.00 0.00 O ATOM 1020 CB MET A 62 -10.633 4.867 3.014 1.00 0.00 C ATOM 1021 CG MET A 62 -11.764 5.155 4.006 1.00 0.00 C ATOM 1022 SD MET A 62 -11.437 4.299 5.568 1.00 0.00 S ATOM 1023 CE MET A 62 -13.118 4.382 6.234 1.00 0.00 C ATOM 0 H MET A 62 -8.906 3.285 2.077 1.00 0.00 H new ATOM 0 HA MET A 62 -11.778 3.071 2.627 1.00 0.00 H new ATOM 0 HB2 MET A 62 -9.708 4.662 3.552 1.00 0.00 H new ATOM 0 HB3 MET A 62 -10.452 5.742 2.390 1.00 0.00 H new ATOM 0 HG2 MET A 62 -11.845 6.228 4.178 1.00 0.00 H new ATOM 0 HG3 MET A 62 -12.717 4.825 3.592 1.00 0.00 H new ATOM 0 HE1 MET A 62 -13.146 3.903 7.213 1.00 0.00 H new ATOM 0 HE2 MET A 62 -13.420 5.425 6.332 1.00 0.00 H new ATOM 0 HE3 MET A 62 -13.803 3.868 5.559 1.00 0.00 H new ATOM 1033 N TYR A 63 -10.952 3.783 -0.314 1.00 0.00 N ATOM 1034 CA TYR A 63 -11.453 4.254 -1.639 1.00 0.00 C ATOM 1035 C TYR A 63 -12.024 3.077 -2.434 1.00 0.00 C ATOM 1036 O TYR A 63 -12.952 3.241 -3.205 1.00 0.00 O ATOM 1037 CB TYR A 63 -10.304 4.895 -2.420 1.00 0.00 C ATOM 1038 CG TYR A 63 -10.093 6.307 -1.929 1.00 0.00 C ATOM 1039 CD1 TYR A 63 -11.147 7.227 -1.974 1.00 0.00 C ATOM 1040 CD2 TYR A 63 -8.844 6.698 -1.430 1.00 0.00 C ATOM 1041 CE1 TYR A 63 -10.955 8.536 -1.519 1.00 0.00 C ATOM 1042 CE2 TYR A 63 -8.650 8.008 -0.976 1.00 0.00 C ATOM 1043 CZ TYR A 63 -9.706 8.927 -1.021 1.00 0.00 C ATOM 1044 OH TYR A 63 -9.515 10.218 -0.573 1.00 0.00 O ATOM 0 H TYR A 63 -10.140 3.167 -0.351 1.00 0.00 H new ATOM 0 HA TYR A 63 -12.242 4.990 -1.482 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -9.392 4.313 -2.291 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -10.531 4.899 -3.486 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -12.110 6.926 -2.360 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -8.030 5.989 -1.395 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.770 9.244 -1.552 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -7.687 8.310 -0.591 1.00 0.00 H new ATOM 0 HH TYR A 63 -8.840 10.221 0.137 1.00 0.00 H new ATOM 1054 N GLY A 64 -11.489 1.893 -2.255 1.00 0.00 N ATOM 1055 CA GLY A 64 -12.020 0.714 -3.008 1.00 0.00 C ATOM 1056 C GLY A 64 -10.910 -0.314 -3.248 1.00 0.00 C ATOM 1057 O GLY A 64 -11.177 -1.489 -3.420 1.00 0.00 O ATOM 0 H GLY A 64 -10.713 1.693 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -12.834 0.254 -2.448 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -12.434 1.041 -3.962 1.00 0.00 H new ATOM 1061 N TRP A 65 -9.673 0.112 -3.267 1.00 0.00 N ATOM 1062 CA TRP A 65 -8.553 -0.848 -3.500 1.00 0.00 C ATOM 1063 C TRP A 65 -8.305 -1.664 -2.228 1.00 0.00 C ATOM 1064 O TRP A 65 -8.116 -1.118 -1.157 1.00 0.00 O ATOM 1065 CB TRP A 65 -7.284 -0.074 -3.862 1.00 0.00 C ATOM 1066 CG TRP A 65 -7.551 0.807 -5.040 1.00 0.00 C ATOM 1067 CD1 TRP A 65 -7.613 2.158 -5.001 1.00 0.00 C ATOM 1068 CD2 TRP A 65 -7.788 0.426 -6.427 1.00 0.00 C ATOM 1069 NE1 TRP A 65 -7.873 2.631 -6.275 1.00 0.00 N ATOM 1070 CE2 TRP A 65 -7.991 1.601 -7.189 1.00 0.00 C ATOM 1071 CE3 TRP A 65 -7.847 -0.812 -7.090 1.00 0.00 C ATOM 1072 CZ2 TRP A 65 -8.243 1.549 -8.560 1.00 0.00 C ATOM 1073 CZ3 TRP A 65 -8.100 -0.869 -8.470 1.00 0.00 C ATOM 1074 CH2 TRP A 65 -8.299 0.309 -9.203 1.00 0.00 C ATOM 0 H TRP A 65 -9.390 1.083 -3.131 1.00 0.00 H new ATOM 0 HA TRP A 65 -8.816 -1.519 -4.317 1.00 0.00 H new ATOM 0 HB2 TRP A 65 -6.958 0.527 -3.013 1.00 0.00 H new ATOM 0 HB3 TRP A 65 -6.475 -0.768 -4.091 1.00 0.00 H new ATOM 0 HD1 TRP A 65 -7.481 2.768 -4.119 1.00 0.00 H new ATOM 0 HE1 TRP A 65 -7.966 3.619 -6.511 1.00 0.00 H new ATOM 0 HE3 TRP A 65 -7.697 -1.726 -6.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 -8.394 2.460 -9.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -8.141 -1.826 -8.969 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -8.495 0.259 -10.264 1.00 0.00 H new ATOM 1085 N HIS A 66 -8.301 -2.968 -2.343 1.00 0.00 N ATOM 1086 CA HIS A 66 -8.062 -3.830 -1.149 1.00 0.00 C ATOM 1087 C HIS A 66 -7.151 -4.997 -1.541 1.00 0.00 C ATOM 1088 O HIS A 66 -7.194 -5.480 -2.658 1.00 0.00 O ATOM 1089 CB HIS A 66 -9.395 -4.378 -0.630 1.00 0.00 C ATOM 1090 CG HIS A 66 -10.337 -3.239 -0.348 1.00 0.00 C ATOM 1091 ND1 HIS A 66 -11.334 -2.869 -1.236 1.00 0.00 N ATOM 1092 CD2 HIS A 66 -10.448 -2.381 0.719 1.00 0.00 C ATOM 1093 CE1 HIS A 66 -11.996 -1.830 -0.695 1.00 0.00 C ATOM 1094 NE2 HIS A 66 -11.497 -1.491 0.498 1.00 0.00 N ATOM 0 H HIS A 66 -8.454 -3.473 -3.216 1.00 0.00 H new ATOM 0 HA HIS A 66 -7.587 -3.239 -0.366 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.834 -5.051 -1.366 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -9.231 -4.960 0.277 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -9.818 -2.394 1.596 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -12.829 -1.331 -1.167 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -11.815 -0.743 1.113 1.00 0.00 H new ATOM 1334 N ARG A 83 5.152 -9.340 -3.595 1.00 0.00 N ATOM 1335 CA ARG A 83 4.144 -9.533 -4.680 1.00 0.00 C ATOM 1336 C ARG A 83 2.817 -8.906 -4.240 1.00 0.00 C ATOM 1337 O ARG A 83 1.790 -9.559 -4.199 1.00 0.00 O ATOM 1338 CB ARG A 83 3.953 -11.031 -4.943 1.00 0.00 C ATOM 1339 CG ARG A 83 5.171 -11.581 -5.689 1.00 0.00 C ATOM 1340 CD ARG A 83 5.009 -11.335 -7.192 1.00 0.00 C ATOM 1341 NE ARG A 83 6.326 -11.496 -7.868 1.00 0.00 N ATOM 1342 CZ ARG A 83 6.375 -11.811 -9.134 1.00 0.00 C ATOM 1343 NH1 ARG A 83 6.293 -13.062 -9.499 1.00 0.00 N ATOM 1344 NH2 ARG A 83 6.503 -10.875 -10.034 1.00 0.00 N ATOM 0 HA ARG A 83 4.488 -9.055 -5.597 1.00 0.00 H new ATOM 0 HB2 ARG A 83 3.821 -11.562 -4.000 1.00 0.00 H new ATOM 0 HB3 ARG A 83 3.050 -11.195 -5.530 1.00 0.00 H new ATOM 0 HG2 ARG A 83 6.079 -11.099 -5.327 1.00 0.00 H new ATOM 0 HG3 ARG A 83 5.277 -12.648 -5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 83 4.286 -12.036 -7.610 1.00 0.00 H new ATOM 0 HD3 ARG A 83 4.619 -10.332 -7.367 1.00 0.00 H new ATOM 0 HE ARG A 83 7.189 -11.360 -7.342 1.00 0.00 H new ATOM 0 HH11 ARG A 83 6.191 -13.793 -8.795 1.00 0.00 H new ATOM 0 HH12 ARG A 83 6.331 -13.308 -10.488 1.00 0.00 H new ATOM 0 HH21 ARG A 83 6.565 -9.898 -9.748 1.00 0.00 H new ATOM 0 HH22 ARG A 83 6.541 -11.121 -11.023 1.00 0.00 H new ATOM 1358 N TRP A 84 2.836 -7.640 -3.903 1.00 0.00 N ATOM 1359 CA TRP A 84 1.586 -6.958 -3.454 1.00 0.00 C ATOM 1360 C TRP A 84 0.751 -6.557 -4.669 1.00 0.00 C ATOM 1361 O TRP A 84 1.040 -5.581 -5.337 1.00 0.00 O ATOM 1362 CB TRP A 84 1.942 -5.705 -2.653 1.00 0.00 C ATOM 1363 CG TRP A 84 2.573 -6.095 -1.356 1.00 0.00 C ATOM 1364 CD1 TRP A 84 3.657 -6.896 -1.223 1.00 0.00 C ATOM 1365 CD2 TRP A 84 2.184 -5.708 -0.008 1.00 0.00 C ATOM 1366 NE1 TRP A 84 3.951 -7.029 0.122 1.00 0.00 N ATOM 1367 CE2 TRP A 84 3.071 -6.315 0.911 1.00 0.00 C ATOM 1368 CE3 TRP A 84 1.152 -4.899 0.501 1.00 0.00 C ATOM 1369 CZ2 TRP A 84 2.942 -6.125 2.286 1.00 0.00 C ATOM 1370 CZ3 TRP A 84 1.019 -4.705 1.885 1.00 0.00 C ATOM 1371 CH2 TRP A 84 1.911 -5.317 2.776 1.00 0.00 C ATOM 0 H TRP A 84 3.667 -7.049 -3.920 1.00 0.00 H new ATOM 0 HA TRP A 84 1.013 -7.642 -2.828 1.00 0.00 H new ATOM 0 HB2 TRP A 84 2.625 -5.078 -3.226 1.00 0.00 H new ATOM 0 HB3 TRP A 84 1.045 -5.114 -2.468 1.00 0.00 H new ATOM 0 HD1 TRP A 84 4.202 -7.355 -2.034 1.00 0.00 H new ATOM 0 HE1 TRP A 84 4.724 -7.586 0.487 1.00 0.00 H new ATOM 0 HE3 TRP A 84 0.458 -4.424 -0.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 3.633 -6.598 2.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 0.224 -4.080 2.265 1.00 0.00 H new ATOM 0 HH2 TRP A 84 1.802 -5.165 3.840 1.00 0.00 H new ATOM 1382 N GLU A 85 -0.285 -7.301 -4.953 1.00 0.00 N ATOM 1383 CA GLU A 85 -1.156 -6.970 -6.115 1.00 0.00 C ATOM 1384 C GLU A 85 -2.438 -6.310 -5.601 1.00 0.00 C ATOM 1385 O GLU A 85 -3.285 -6.958 -5.015 1.00 0.00 O ATOM 1386 CB GLU A 85 -1.507 -8.256 -6.864 1.00 0.00 C ATOM 1387 CG GLU A 85 -1.788 -7.936 -8.331 1.00 0.00 C ATOM 1388 CD GLU A 85 -2.791 -8.948 -8.888 1.00 0.00 C ATOM 1389 OE1 GLU A 85 -3.978 -8.743 -8.693 1.00 0.00 O ATOM 1390 OE2 GLU A 85 -2.356 -9.910 -9.497 1.00 0.00 O ATOM 0 H GLU A 85 -0.566 -8.128 -4.426 1.00 0.00 H new ATOM 0 HA GLU A 85 -0.637 -6.289 -6.789 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -0.686 -8.968 -6.788 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -2.380 -8.726 -6.410 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -2.184 -6.925 -8.425 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -0.863 -7.970 -8.906 1.00 0.00 H new ATOM 1397 N PHE A 86 -2.579 -5.025 -5.803 1.00 0.00 N ATOM 1398 CA PHE A 86 -3.798 -4.310 -5.313 1.00 0.00 C ATOM 1399 C PHE A 86 -4.954 -4.500 -6.299 1.00 0.00 C ATOM 1400 O PHE A 86 -4.879 -4.093 -7.443 1.00 0.00 O ATOM 1401 CB PHE A 86 -3.490 -2.818 -5.176 1.00 0.00 C ATOM 1402 CG PHE A 86 -2.628 -2.591 -3.956 1.00 0.00 C ATOM 1403 CD1 PHE A 86 -1.309 -3.057 -3.935 1.00 0.00 C ATOM 1404 CD2 PHE A 86 -3.149 -1.914 -2.847 1.00 0.00 C ATOM 1405 CE1 PHE A 86 -0.508 -2.846 -2.806 1.00 0.00 C ATOM 1406 CE2 PHE A 86 -2.349 -1.703 -1.716 1.00 0.00 C ATOM 1407 CZ PHE A 86 -1.028 -2.168 -1.696 1.00 0.00 C ATOM 0 H PHE A 86 -1.901 -4.437 -6.288 1.00 0.00 H new ATOM 0 HA PHE A 86 -4.085 -4.720 -4.345 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.978 -2.458 -6.068 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -4.417 -2.251 -5.090 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -0.908 -3.580 -4.791 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -4.167 -1.554 -2.863 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.510 -3.206 -2.791 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -2.751 -1.182 -0.860 1.00 0.00 H new ATOM 0 HZ PHE A 86 -0.411 -2.004 -0.825 1.00 0.00 H new ATOM 1417 N GLU A 87 -6.027 -5.105 -5.855 1.00 0.00 N ATOM 1418 CA GLU A 87 -7.203 -5.318 -6.750 1.00 0.00 C ATOM 1419 C GLU A 87 -8.479 -4.921 -6.000 1.00 0.00 C ATOM 1420 O GLU A 87 -8.539 -4.983 -4.787 1.00 0.00 O ATOM 1421 CB GLU A 87 -7.279 -6.796 -7.158 1.00 0.00 C ATOM 1422 CG GLU A 87 -6.803 -6.961 -8.605 1.00 0.00 C ATOM 1423 CD GLU A 87 -7.948 -6.633 -9.566 1.00 0.00 C ATOM 1424 OE1 GLU A 87 -8.147 -5.461 -9.842 1.00 0.00 O ATOM 1425 OE2 GLU A 87 -8.603 -7.560 -10.012 1.00 0.00 O ATOM 0 H GLU A 87 -6.138 -5.462 -4.906 1.00 0.00 H new ATOM 0 HA GLU A 87 -7.100 -4.707 -7.647 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -6.662 -7.399 -6.492 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -8.302 -7.158 -7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -5.955 -6.303 -8.796 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -6.458 -7.982 -8.770 1.00 0.00 H new