USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 454 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 26 GLN : amide:sc= -13.3! C(o=-21!,f=-9.7!) USER MOD Set 1.2: A 55 GLN : amide:sc= -7.78! K(o=-21!,f=-9.7) USER MOD Set 2.1: A 21 ASN : amide:sc= -5.76! K(o=-9.6!,f=-3.2) USER MOD Set 2.2: A 52 ASN : amide:sc= -3.8! C(o=-9.6!,f=-5.3!) USER MOD Single : A 1 VAL N :NH3+ 179:sc= -1.01 (180deg=-1.01) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc=-0.00122 (180deg=-0.155) USER MOD Single : A 6 ASN : amide:sc= -0.679 X(o=-0.68,f=-0.18) USER MOD Single : A 7 LYS NZ :NH3+ -131:sc= 0.687 (180deg=-0.252) USER MOD Single : A 13 THR OG1 : rot 99:sc= 0.734 USER MOD Single : A 18 ASN : amide:sc= -2.22 K(o=-2.2,f=-1) USER MOD Single : A 23 ASN : amide:sc= -3.01! K(o=-3!,f=0.05) USER MOD Single : A 28 LYS NZ :NH3+ -145:sc= 0.0708 (180deg=-2.69!) USER MOD Single : A 33 SER OG : rot 70:sc= 0.884 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.3) USER MOD Single : A 41 SER OG : rot -91:sc= 0.0529 USER MOD Single : A 43 ASN : amide:sc= -0.0456 K(o=-0.046,f=-1.6!) USER MOD Single : A 49 LYS NZ :NH3+ 166:sc= -5.32! (180deg=-5.95!) USER MOD Single : A 50 LYS NZ :NH3+ -151:sc= 0.982 (180deg=0.469) USER MOD Single : A 58 LYS NZ :NH3+ -162:sc= 1.4 (180deg=0.749) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 18.253 -6.560 8.263 1.00 0.00 N ATOM 2 CA VAL A 1 18.145 -7.487 9.428 1.00 0.00 C ATOM 3 C VAL A 1 16.779 -8.171 9.404 1.00 0.00 C ATOM 4 O VAL A 1 16.665 -9.359 9.713 1.00 0.00 O ATOM 5 CB VAL A 1 18.327 -6.703 10.744 1.00 0.00 C ATOM 6 CG1 VAL A 1 19.781 -6.227 10.865 1.00 0.00 C ATOM 7 CG2 VAL A 1 17.388 -5.483 10.780 1.00 0.00 C ATOM 0 H1 VAL A 1 19.175 -6.080 8.286 1.00 0.00 H new ATOM 0 H2 VAL A 1 18.166 -7.101 7.379 1.00 0.00 H new ATOM 0 H3 VAL A 1 17.493 -5.852 8.311 1.00 0.00 H new ATOM 0 HA VAL A 1 18.927 -8.244 9.365 1.00 0.00 H new ATOM 0 HB VAL A 1 18.083 -7.362 11.577 1.00 0.00 H new ATOM 0 HG11 VAL A 1 19.906 -5.673 11.796 1.00 0.00 H new ATOM 0 HG12 VAL A 1 20.448 -7.089 10.863 1.00 0.00 H new ATOM 0 HG13 VAL A 1 20.023 -5.579 10.022 1.00 0.00 H new ATOM 0 HG21 VAL A 1 17.530 -4.942 11.715 1.00 0.00 H new ATOM 0 HG22 VAL A 1 17.615 -4.824 9.942 1.00 0.00 H new ATOM 0 HG23 VAL A 1 16.353 -5.818 10.708 1.00 0.00 H new ATOM 19 N ASP A 2 15.750 -7.408 9.031 1.00 0.00 N ATOM 20 CA ASP A 2 14.388 -7.928 8.961 1.00 0.00 C ATOM 21 C ASP A 2 14.220 -8.816 7.724 1.00 0.00 C ATOM 22 O ASP A 2 13.747 -8.372 6.674 1.00 0.00 O ATOM 23 CB ASP A 2 13.383 -6.760 8.938 1.00 0.00 C ATOM 24 CG ASP A 2 13.705 -5.776 7.806 1.00 0.00 C ATOM 25 OD1 ASP A 2 14.779 -5.191 7.830 1.00 0.00 O ATOM 26 OD2 ASP A 2 12.871 -5.618 6.933 1.00 0.00 O ATOM 0 H ASP A 2 15.837 -6.425 8.772 1.00 0.00 H new ATOM 0 HA ASP A 2 14.193 -8.537 9.844 1.00 0.00 H new ATOM 0 HB2 ASP A 2 12.373 -7.148 8.810 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.405 -6.238 9.895 1.00 0.00 H new ATOM 31 N ASN A 3 14.624 -10.078 7.866 1.00 0.00 N ATOM 32 CA ASN A 3 14.535 -11.046 6.770 1.00 0.00 C ATOM 33 C ASN A 3 13.156 -11.712 6.745 1.00 0.00 C ATOM 34 O ASN A 3 12.912 -12.622 5.948 1.00 0.00 O ATOM 35 CB ASN A 3 15.625 -12.112 6.942 1.00 0.00 C ATOM 36 CG ASN A 3 17.002 -11.451 7.027 1.00 0.00 C ATOM 37 OD1 ASN A 3 17.303 -10.531 6.265 1.00 0.00 O ATOM 38 ND2 ASN A 3 17.858 -11.865 7.918 1.00 0.00 N ATOM 0 H ASN A 3 15.016 -10.455 8.729 1.00 0.00 H new ATOM 0 HA ASN A 3 14.680 -10.521 5.826 1.00 0.00 H new ATOM 0 HB2 ASN A 3 15.436 -12.693 7.845 1.00 0.00 H new ATOM 0 HB3 ASN A 3 15.599 -12.808 6.103 1.00 0.00 H new ATOM 0 HD21 ASN A 3 18.777 -11.427 7.984 1.00 0.00 H new ATOM 0 HD22 ASN A 3 17.609 -12.627 8.549 1.00 0.00 H new ATOM 45 N LYS A 4 12.262 -11.246 7.618 1.00 0.00 N ATOM 46 CA LYS A 4 10.906 -11.791 7.701 1.00 0.00 C ATOM 47 C LYS A 4 10.030 -11.231 6.582 1.00 0.00 C ATOM 48 O LYS A 4 10.368 -10.217 5.964 1.00 0.00 O ATOM 49 CB LYS A 4 10.281 -11.435 9.055 1.00 0.00 C ATOM 50 CG LYS A 4 11.067 -12.109 10.188 1.00 0.00 C ATOM 51 CD LYS A 4 10.372 -11.836 11.530 1.00 0.00 C ATOM 52 CE LYS A 4 11.209 -12.414 12.678 1.00 0.00 C ATOM 53 NZ LYS A 4 11.191 -13.903 12.608 1.00 0.00 N ATOM 0 H LYS A 4 12.452 -10.492 8.278 1.00 0.00 H new ATOM 0 HA LYS A 4 10.967 -12.874 7.596 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.283 -10.354 9.193 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.240 -11.758 9.081 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.130 -13.183 10.012 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.088 -11.729 10.212 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.239 -10.763 11.669 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.378 -12.283 11.532 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.234 -12.049 12.614 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.811 -12.080 13.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.565 -14.297 13.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.215 -14.232 12.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.781 -14.220 11.813 1.00 0.00 H new ATOM 67 N PHE A 5 8.896 -11.893 6.343 1.00 0.00 N ATOM 68 CA PHE A 5 7.956 -11.457 5.308 1.00 0.00 C ATOM 69 C PHE A 5 7.399 -10.076 5.651 1.00 0.00 C ATOM 70 O PHE A 5 6.824 -9.398 4.803 1.00 0.00 O ATOM 71 CB PHE A 5 6.804 -12.467 5.182 1.00 0.00 C ATOM 72 CG PHE A 5 5.916 -12.394 6.410 1.00 0.00 C ATOM 73 CD1 PHE A 5 6.258 -13.099 7.573 1.00 0.00 C ATOM 74 CD2 PHE A 5 4.753 -11.611 6.386 1.00 0.00 C ATOM 75 CE1 PHE A 5 5.440 -13.020 8.705 1.00 0.00 C ATOM 76 CE2 PHE A 5 3.936 -11.535 7.519 1.00 0.00 C ATOM 77 CZ PHE A 5 4.279 -12.239 8.679 1.00 0.00 C ATOM 0 H PHE A 5 8.607 -12.730 6.850 1.00 0.00 H new ATOM 0 HA PHE A 5 8.485 -11.400 4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.219 -12.255 4.287 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.203 -13.475 5.071 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.153 -13.703 7.595 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.488 -11.066 5.492 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.705 -13.563 9.600 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.040 -10.933 7.499 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.648 -12.180 9.554 1.00 0.00 H new ATOM 87 N ASN A 6 7.585 -9.677 6.909 1.00 0.00 N ATOM 88 CA ASN A 6 7.116 -8.380 7.392 1.00 0.00 C ATOM 89 C ASN A 6 7.682 -7.254 6.528 1.00 0.00 C ATOM 90 O ASN A 6 7.035 -6.225 6.329 1.00 0.00 O ATOM 91 CB ASN A 6 7.552 -8.174 8.843 1.00 0.00 C ATOM 92 CG ASN A 6 7.075 -9.338 9.711 1.00 0.00 C ATOM 93 OD1 ASN A 6 7.853 -9.894 10.487 1.00 0.00 O ATOM 94 ND2 ASN A 6 5.838 -9.745 9.625 1.00 0.00 N ATOM 0 H ASN A 6 8.061 -10.238 7.616 1.00 0.00 H new ATOM 0 HA ASN A 6 6.028 -8.362 7.333 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.638 -8.093 8.896 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.144 -7.237 9.223 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.516 -10.523 10.200 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.193 -9.285 8.982 1.00 0.00 H new ATOM 101 N LYS A 7 8.896 -7.473 6.019 1.00 0.00 N ATOM 102 CA LYS A 7 9.565 -6.492 5.167 1.00 0.00 C ATOM 103 C LYS A 7 8.712 -6.178 3.943 1.00 0.00 C ATOM 104 O LYS A 7 8.695 -5.047 3.454 1.00 0.00 O ATOM 105 CB LYS A 7 10.932 -7.039 4.734 1.00 0.00 C ATOM 106 CG LYS A 7 11.747 -5.936 4.042 1.00 0.00 C ATOM 107 CD LYS A 7 13.136 -6.475 3.676 1.00 0.00 C ATOM 108 CE LYS A 7 14.086 -5.309 3.388 1.00 0.00 C ATOM 109 NZ LYS A 7 14.473 -4.655 4.672 1.00 0.00 N ATOM 0 H LYS A 7 9.435 -8.323 6.183 1.00 0.00 H new ATOM 0 HA LYS A 7 9.707 -5.570 5.730 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.475 -7.412 5.602 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.797 -7.882 4.056 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.230 -5.596 3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.843 -5.073 4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.527 -7.082 4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 7 13.066 -7.123 2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 7 14.974 -5.669 2.869 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.603 -4.586 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.348 -3.626 4.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.872 -5.016 5.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 15.469 -4.867 4.883 1.00 0.00 H new ATOM 123 N GLU A 8 8.002 -7.196 3.472 1.00 0.00 N ATOM 124 CA GLU A 8 7.124 -7.057 2.309 1.00 0.00 C ATOM 125 C GLU A 8 6.024 -6.048 2.598 1.00 0.00 C ATOM 126 O GLU A 8 5.601 -5.296 1.720 1.00 0.00 O ATOM 127 CB GLU A 8 6.487 -8.410 1.966 1.00 0.00 C ATOM 128 CG GLU A 8 7.580 -9.452 1.671 1.00 0.00 C ATOM 129 CD GLU A 8 6.968 -10.832 1.379 1.00 0.00 C ATOM 130 OE1 GLU A 8 5.832 -11.070 1.769 1.00 0.00 O ATOM 131 OE2 GLU A 8 7.653 -11.637 0.771 1.00 0.00 O ATOM 0 H GLU A 8 8.015 -8.132 3.877 1.00 0.00 H new ATOM 0 HA GLU A 8 7.721 -6.710 1.466 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.866 -8.748 2.795 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.833 -8.303 1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.175 -9.127 0.817 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.257 -9.524 2.522 1.00 0.00 H new ATOM 138 N LEU A 9 5.566 -6.046 3.841 1.00 0.00 N ATOM 139 CA LEU A 9 4.517 -5.127 4.258 1.00 0.00 C ATOM 140 C LEU A 9 5.063 -3.716 4.372 1.00 0.00 C ATOM 141 O LEU A 9 4.357 -2.752 4.091 1.00 0.00 O ATOM 142 CB LEU A 9 3.901 -5.553 5.600 1.00 0.00 C ATOM 143 CG LEU A 9 3.087 -6.840 5.414 1.00 0.00 C ATOM 144 CD1 LEU A 9 4.035 -8.019 5.187 1.00 0.00 C ATOM 145 CD2 LEU A 9 2.235 -7.101 6.661 1.00 0.00 C ATOM 0 H LEU A 9 5.903 -6.668 4.576 1.00 0.00 H new ATOM 0 HA LEU A 9 3.736 -5.152 3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.688 -5.713 6.337 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.261 -4.759 5.985 1.00 0.00 H new ATOM 0 HG LEU A 9 2.433 -6.728 4.549 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.455 -8.932 5.055 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.634 -7.838 4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.693 -8.128 6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.659 -8.016 6.523 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.885 -7.208 7.530 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.554 -6.264 6.818 1.00 0.00 H new ATOM 157 N GLY A 10 6.339 -3.605 4.750 1.00 0.00 N ATOM 158 CA GLY A 10 6.978 -2.307 4.867 1.00 0.00 C ATOM 159 C GLY A 10 7.225 -1.778 3.480 1.00 0.00 C ATOM 160 O GLY A 10 7.252 -0.567 3.243 1.00 0.00 O ATOM 0 H GLY A 10 6.940 -4.397 4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.344 -1.621 5.428 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.917 -2.393 5.414 1.00 0.00 H new ATOM 164 N TRP A 11 7.411 -2.726 2.569 1.00 0.00 N ATOM 165 CA TRP A 11 7.671 -2.412 1.190 1.00 0.00 C ATOM 166 C TRP A 11 6.509 -1.651 0.569 1.00 0.00 C ATOM 167 O TRP A 11 6.683 -0.569 0.034 1.00 0.00 O ATOM 168 CB TRP A 11 7.863 -3.722 0.426 1.00 0.00 C ATOM 169 CG TRP A 11 8.464 -3.408 -0.880 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.768 -3.212 -1.064 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.816 -3.233 -2.168 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.982 -2.892 -2.396 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.804 -2.910 -3.119 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.480 -3.320 -2.595 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.483 -2.678 -4.456 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.150 -3.091 -3.939 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.149 -2.771 -4.869 1.00 0.00 C ATOM 0 H TRP A 11 7.384 -3.725 2.775 1.00 0.00 H new ATOM 0 HA TRP A 11 8.562 -1.786 1.134 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.507 -4.399 0.988 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.907 -4.228 0.293 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.531 -3.289 -0.303 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.895 -2.671 -2.793 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.704 -3.564 -1.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.257 -2.429 -5.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.121 -3.162 -4.259 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.890 -2.596 -5.903 1.00 0.00 H new ATOM 188 N ALA A 12 5.320 -2.212 0.651 1.00 0.00 N ATOM 189 CA ALA A 12 4.165 -1.537 0.090 1.00 0.00 C ATOM 190 C ALA A 12 3.762 -0.316 0.905 1.00 0.00 C ATOM 191 O ALA A 12 3.216 0.637 0.371 1.00 0.00 O ATOM 192 CB ALA A 12 2.989 -2.480 -0.030 1.00 0.00 C ATOM 0 H ALA A 12 5.128 -3.113 1.090 1.00 0.00 H new ATOM 0 HA ALA A 12 4.456 -1.198 -0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.137 -1.947 -0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.256 -3.313 -0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.725 -2.860 0.957 1.00 0.00 H new ATOM 198 N THR A 13 3.983 -0.374 2.210 1.00 0.00 N ATOM 199 CA THR A 13 3.555 0.719 3.081 1.00 0.00 C ATOM 200 C THR A 13 4.181 2.028 2.671 1.00 0.00 C ATOM 201 O THR A 13 3.468 3.013 2.514 1.00 0.00 O ATOM 202 CB THR A 13 3.884 0.422 4.553 1.00 0.00 C ATOM 203 OG1 THR A 13 3.151 -0.717 4.975 1.00 0.00 O ATOM 204 CG2 THR A 13 3.506 1.624 5.436 1.00 0.00 C ATOM 0 H THR A 13 4.447 -1.148 2.685 1.00 0.00 H new ATOM 0 HA THR A 13 2.473 0.804 2.976 1.00 0.00 H new ATOM 0 HB THR A 13 4.954 0.234 4.647 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.727 -1.509 4.937 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.744 1.401 6.476 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.067 2.502 5.116 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.438 1.822 5.343 1.00 0.00 H new ATOM 212 N TRP A 14 5.490 2.033 2.463 1.00 0.00 N ATOM 213 CA TRP A 14 6.159 3.250 2.040 1.00 0.00 C ATOM 214 C TRP A 14 5.753 3.583 0.580 1.00 0.00 C ATOM 215 O TRP A 14 5.551 4.752 0.253 1.00 0.00 O ATOM 216 CB TRP A 14 7.691 3.105 2.225 1.00 0.00 C ATOM 217 CG TRP A 14 8.353 3.311 0.914 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.566 4.500 0.308 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.808 2.300 0.013 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.093 4.262 -0.943 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.265 2.913 -1.163 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.857 0.914 0.110 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.739 2.163 -2.218 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.339 0.154 -0.948 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.773 0.775 -2.113 1.00 0.00 C ATOM 0 H TRP A 14 6.099 1.223 2.578 1.00 0.00 H new ATOM 0 HA TRP A 14 5.848 4.090 2.661 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.054 3.834 2.950 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.932 2.117 2.618 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.359 5.471 0.732 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.326 4.990 -1.618 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.519 0.426 1.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.082 2.649 -3.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.377 -0.922 -0.865 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.137 0.180 -2.938 1.00 0.00 H new ATOM 236 N GLU A 15 5.639 2.552 -0.292 1.00 0.00 N ATOM 237 CA GLU A 15 5.271 2.772 -1.697 1.00 0.00 C ATOM 238 C GLU A 15 3.930 3.489 -1.815 1.00 0.00 C ATOM 239 O GLU A 15 3.784 4.463 -2.557 1.00 0.00 O ATOM 240 CB GLU A 15 5.107 1.405 -2.365 1.00 0.00 C ATOM 241 CG GLU A 15 6.447 0.699 -2.530 1.00 0.00 C ATOM 242 CD GLU A 15 7.144 1.127 -3.827 1.00 0.00 C ATOM 243 OE1 GLU A 15 7.219 2.319 -4.082 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.602 0.254 -4.543 1.00 0.00 O ATOM 0 H GLU A 15 5.796 1.575 -0.044 1.00 0.00 H new ATOM 0 HA GLU A 15 6.048 3.377 -2.164 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.439 0.785 -1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.638 1.530 -3.341 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.088 0.926 -1.678 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.294 -0.380 -2.535 1.00 0.00 H new ATOM 251 N ILE A 16 2.975 2.992 -1.062 1.00 0.00 N ATOM 252 CA ILE A 16 1.626 3.539 -1.020 1.00 0.00 C ATOM 253 C ILE A 16 1.670 4.914 -0.393 1.00 0.00 C ATOM 254 O ILE A 16 1.086 5.868 -0.896 1.00 0.00 O ATOM 255 CB ILE A 16 0.802 2.532 -0.218 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.831 1.242 -1.041 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.654 2.996 0.028 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.133 0.134 -0.284 1.00 0.00 C ATOM 0 H ILE A 16 3.109 2.186 -0.451 1.00 0.00 H new ATOM 0 HA ILE A 16 1.176 3.674 -2.004 1.00 0.00 H new ATOM 0 HB ILE A 16 1.224 2.404 0.779 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.342 1.402 -2.002 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.862 0.957 -1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.186 2.237 0.602 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.648 3.934 0.584 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.155 3.144 -0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.157 -0.782 -0.875 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.641 -0.034 0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.903 0.418 -0.096 1.00 0.00 H new ATOM 270 N PHE A 17 2.415 5.002 0.685 1.00 0.00 N ATOM 271 CA PHE A 17 2.600 6.267 1.388 1.00 0.00 C ATOM 272 C PHE A 17 3.294 7.307 0.503 1.00 0.00 C ATOM 273 O PHE A 17 3.247 8.503 0.796 1.00 0.00 O ATOM 274 CB PHE A 17 3.457 6.034 2.632 1.00 0.00 C ATOM 275 CG PHE A 17 2.617 6.020 3.892 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.563 6.935 4.072 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.904 5.084 4.890 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.809 6.900 5.251 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.146 5.049 6.062 1.00 0.00 C ATOM 280 CZ PHE A 17 1.098 5.957 6.245 1.00 0.00 C ATOM 0 H PHE A 17 2.908 4.213 1.102 1.00 0.00 H new ATOM 0 HA PHE A 17 1.615 6.645 1.661 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.988 5.087 2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.212 6.816 2.706 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.337 7.660 3.305 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.716 4.385 4.754 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.002 7.603 5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.369 4.321 6.828 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.512 5.931 7.152 1.00 0.00 H new ATOM 290 N ASN A 18 3.944 6.844 -0.565 1.00 0.00 N ATOM 291 CA ASN A 18 4.656 7.738 -1.474 1.00 0.00 C ATOM 292 C ASN A 18 3.753 8.148 -2.627 1.00 0.00 C ATOM 293 O ASN A 18 4.192 8.246 -3.776 1.00 0.00 O ATOM 294 CB ASN A 18 5.928 7.047 -1.997 1.00 0.00 C ATOM 295 CG ASN A 18 7.048 7.135 -0.960 1.00 0.00 C ATOM 296 OD1 ASN A 18 8.225 7.108 -1.317 1.00 0.00 O ATOM 297 ND2 ASN A 18 6.754 7.238 0.308 1.00 0.00 N ATOM 0 H ASN A 18 3.991 5.858 -0.820 1.00 0.00 H new ATOM 0 HA ASN A 18 4.946 8.639 -0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.715 6.002 -2.223 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.248 7.516 -2.927 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.500 7.296 1.001 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.779 7.261 0.605 1.00 0.00 H new ATOM 304 N LEU A 19 2.484 8.404 -2.307 1.00 0.00 N ATOM 305 CA LEU A 19 1.529 8.817 -3.312 1.00 0.00 C ATOM 306 C LEU A 19 1.236 10.297 -3.177 1.00 0.00 C ATOM 307 O LEU A 19 1.196 10.829 -2.064 1.00 0.00 O ATOM 308 CB LEU A 19 0.244 7.999 -3.200 1.00 0.00 C ATOM 309 CG LEU A 19 0.447 6.611 -3.832 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.893 5.913 -4.032 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.129 6.737 -5.185 1.00 0.00 C ATOM 0 H LEU A 19 2.104 8.331 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 19 1.960 8.638 -4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.039 7.893 -2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.573 8.519 -3.700 1.00 0.00 H new ATOM 0 HG LEU A 19 1.071 6.027 -3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.729 4.933 -4.480 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.388 5.793 -3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.521 6.513 -4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.265 5.746 -5.618 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.511 7.341 -5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.101 7.214 -5.060 1.00 0.00 H new ATOM 323 N PRO A 20 1.079 10.980 -4.285 1.00 0.00 N ATOM 324 CA PRO A 20 0.847 12.438 -4.274 1.00 0.00 C ATOM 325 C PRO A 20 -0.498 12.897 -3.702 1.00 0.00 C ATOM 326 O PRO A 20 -0.659 14.102 -3.490 1.00 0.00 O ATOM 327 CB PRO A 20 0.969 12.881 -5.742 1.00 0.00 C ATOM 328 CG PRO A 20 1.264 11.663 -6.557 1.00 0.00 C ATOM 329 CD PRO A 20 1.109 10.441 -5.657 1.00 0.00 C ATOM 0 HA PRO A 20 1.577 12.893 -3.604 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.045 13.352 -6.078 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.763 13.619 -5.855 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.583 11.599 -7.406 1.00 0.00 H new ATOM 0 HG3 PRO A 20 2.275 11.712 -6.962 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.194 9.895 -5.887 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.937 9.745 -5.790 1.00 0.00 H new ATOM 337 N ASN A 21 -1.483 11.998 -3.484 1.00 0.00 N ATOM 338 CA ASN A 21 -2.774 12.482 -2.985 1.00 0.00 C ATOM 339 C ASN A 21 -3.370 11.616 -1.880 1.00 0.00 C ATOM 340 O ASN A 21 -4.509 11.849 -1.486 1.00 0.00 O ATOM 341 CB ASN A 21 -3.763 12.564 -4.154 1.00 0.00 C ATOM 342 CG ASN A 21 -3.157 13.347 -5.316 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.870 14.535 -5.186 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.949 12.748 -6.454 1.00 0.00 N ATOM 0 H ASN A 21 -1.413 10.992 -3.637 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.594 13.463 -2.546 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.028 11.560 -4.484 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.684 13.045 -3.825 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.548 13.265 -7.237 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.187 11.762 -6.562 1.00 0.00 H new ATOM 351 N LEU A 22 -2.629 10.635 -1.364 1.00 0.00 N ATOM 352 CA LEU A 22 -3.168 9.791 -0.311 1.00 0.00 C ATOM 353 C LEU A 22 -3.282 10.509 1.020 1.00 0.00 C ATOM 354 O LEU A 22 -2.536 11.442 1.321 1.00 0.00 O ATOM 355 CB LEU A 22 -2.283 8.579 -0.073 1.00 0.00 C ATOM 356 CG LEU A 22 -2.448 7.518 -1.164 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.705 6.247 -0.733 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.928 7.181 -1.356 1.00 0.00 C ATOM 0 H LEU A 22 -1.676 10.412 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.159 9.501 -0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.241 8.895 -0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.523 8.141 0.896 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.043 7.902 -2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.815 5.483 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.648 6.473 -0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.124 5.881 0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.031 6.425 -2.135 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.338 6.798 -0.422 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.471 8.080 -1.649 1.00 0.00 H new ATOM 370 N ASN A 23 -4.191 9.982 1.829 1.00 0.00 N ATOM 371 CA ASN A 23 -4.413 10.454 3.176 1.00 0.00 C ATOM 372 C ASN A 23 -4.008 9.322 4.114 1.00 0.00 C ATOM 373 O ASN A 23 -4.114 8.149 3.740 1.00 0.00 O ATOM 374 CB ASN A 23 -5.890 10.808 3.376 1.00 0.00 C ATOM 375 CG ASN A 23 -6.082 11.511 4.715 1.00 0.00 C ATOM 376 OD1 ASN A 23 -5.775 12.695 4.847 1.00 0.00 O ATOM 377 ND2 ASN A 23 -6.564 10.844 5.723 1.00 0.00 N ATOM 0 H ASN A 23 -4.798 9.207 1.560 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.829 11.352 3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.231 11.452 2.566 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.497 9.903 3.341 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.688 11.303 6.626 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.818 9.862 5.611 1.00 0.00 H new ATOM 384 N GLY A 24 -3.534 9.659 5.310 1.00 0.00 N ATOM 385 CA GLY A 24 -3.109 8.645 6.276 1.00 0.00 C ATOM 386 C GLY A 24 -4.147 7.531 6.398 1.00 0.00 C ATOM 387 O GLY A 24 -3.804 6.385 6.669 1.00 0.00 O ATOM 0 H GLY A 24 -3.434 10.621 5.634 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.153 8.223 5.967 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.953 9.109 7.250 1.00 0.00 H new ATOM 391 N VAL A 25 -5.415 7.884 6.173 1.00 0.00 N ATOM 392 CA VAL A 25 -6.510 6.920 6.240 1.00 0.00 C ATOM 393 C VAL A 25 -6.457 5.949 5.061 1.00 0.00 C ATOM 394 O VAL A 25 -6.546 4.735 5.246 1.00 0.00 O ATOM 395 CB VAL A 25 -7.848 7.668 6.235 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.002 6.657 6.211 1.00 0.00 C ATOM 397 CG2 VAL A 25 -7.953 8.524 7.502 1.00 0.00 C ATOM 0 H VAL A 25 -5.707 8.834 5.942 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.411 6.345 7.161 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.905 8.305 5.353 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.953 7.190 6.207 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.928 6.041 5.315 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.946 6.020 7.094 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.903 9.058 7.503 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.897 7.882 8.381 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.133 9.242 7.525 1.00 0.00 H new ATOM 407 N GLN A 26 -6.322 6.498 3.850 1.00 0.00 N ATOM 408 CA GLN A 26 -6.271 5.689 2.641 1.00 0.00 C ATOM 409 C GLN A 26 -5.033 4.825 2.609 1.00 0.00 C ATOM 410 O GLN A 26 -5.110 3.641 2.282 1.00 0.00 O ATOM 411 CB GLN A 26 -6.318 6.609 1.429 1.00 0.00 C ATOM 412 CG GLN A 26 -7.686 7.300 1.402 1.00 0.00 C ATOM 413 CD GLN A 26 -7.930 8.005 0.069 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.953 8.667 -0.099 1.00 0.00 O ATOM 415 NE2 GLN A 26 -7.063 7.899 -0.898 1.00 0.00 N ATOM 0 H GLN A 26 -6.246 7.502 3.687 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.130 5.019 2.626 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.520 7.349 1.483 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.162 6.039 0.513 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.471 6.563 1.574 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.745 8.024 2.214 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.213 7.351 -0.763 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.234 8.364 -1.790 1.00 0.00 H new ATOM 424 N VAL A 27 -3.901 5.406 2.976 1.00 0.00 N ATOM 425 CA VAL A 27 -2.666 4.649 3.001 1.00 0.00 C ATOM 426 C VAL A 27 -2.805 3.520 4.000 1.00 0.00 C ATOM 427 O VAL A 27 -2.565 2.368 3.672 1.00 0.00 O ATOM 428 CB VAL A 27 -1.499 5.547 3.413 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.209 4.717 3.394 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.389 6.719 2.434 1.00 0.00 C ATOM 0 H VAL A 27 -3.815 6.383 3.256 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.468 4.252 2.005 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.662 5.942 4.416 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.632 5.345 3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.301 3.886 4.093 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.041 4.329 2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.557 7.360 2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.217 6.337 1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.314 7.295 2.450 1.00 0.00 H new ATOM 440 N LYS A 28 -3.241 3.882 5.203 1.00 0.00 N ATOM 441 CA LYS A 28 -3.454 2.929 6.287 1.00 0.00 C ATOM 442 C LYS A 28 -4.381 1.829 5.818 1.00 0.00 C ATOM 443 O LYS A 28 -4.209 0.680 6.189 1.00 0.00 O ATOM 444 CB LYS A 28 -4.043 3.632 7.523 1.00 0.00 C ATOM 445 CG LYS A 28 -4.183 2.637 8.689 1.00 0.00 C ATOM 446 CD LYS A 28 -2.805 2.344 9.310 1.00 0.00 C ATOM 447 CE LYS A 28 -2.779 0.918 9.870 1.00 0.00 C ATOM 448 NZ LYS A 28 -2.640 -0.054 8.748 1.00 0.00 N ATOM 0 H LYS A 28 -3.457 4.847 5.454 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.494 2.496 6.569 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.400 4.461 7.819 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.017 4.056 7.279 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.851 3.046 9.447 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.634 1.710 8.333 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.025 2.463 8.558 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.595 3.060 10.104 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.949 0.805 10.568 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.694 0.718 10.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.180 -0.916 8.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.007 0.371 7.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.637 -0.297 8.621 1.00 0.00 H new ATOM 462 N ALA A 29 -5.343 2.191 4.974 1.00 0.00 N ATOM 463 CA ALA A 29 -6.270 1.219 4.430 1.00 0.00 C ATOM 464 C ALA A 29 -5.492 0.194 3.625 1.00 0.00 C ATOM 465 O ALA A 29 -5.725 -1.010 3.735 1.00 0.00 O ATOM 466 CB ALA A 29 -7.278 1.917 3.526 1.00 0.00 C ATOM 0 H ALA A 29 -5.496 3.148 4.656 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.803 0.726 5.243 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.973 1.182 3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.831 2.659 4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.753 2.411 2.708 1.00 0.00 H new ATOM 472 N PHE A 30 -4.541 0.684 2.829 1.00 0.00 N ATOM 473 CA PHE A 30 -3.716 -0.177 2.046 1.00 0.00 C ATOM 474 C PHE A 30 -2.721 -0.866 2.959 1.00 0.00 C ATOM 475 O PHE A 30 -2.449 -2.054 2.801 1.00 0.00 O ATOM 476 CB PHE A 30 -3.057 0.625 0.942 1.00 0.00 C ATOM 477 CG PHE A 30 -4.151 1.233 0.091 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.143 0.407 -0.461 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.193 2.613 -0.136 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.163 0.960 -1.225 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.213 3.157 -0.903 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.201 2.331 -1.447 1.00 0.00 C ATOM 0 H PHE A 30 -4.338 1.678 2.723 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.305 -0.956 1.561 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.424 1.405 1.364 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.414 -0.015 0.337 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.113 -0.659 -0.292 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.432 3.254 0.285 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.927 0.324 -1.647 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.244 4.222 -1.080 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.995 2.759 -2.041 1.00 0.00 H new ATOM 492 N ILE A 31 -2.233 -0.121 3.961 1.00 0.00 N ATOM 493 CA ILE A 31 -1.323 -0.689 4.940 1.00 0.00 C ATOM 494 C ILE A 31 -2.077 -1.813 5.666 1.00 0.00 C ATOM 495 O ILE A 31 -1.496 -2.838 6.027 1.00 0.00 O ATOM 496 CB ILE A 31 -0.825 0.359 5.976 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.286 1.674 5.330 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.306 -0.260 6.801 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.306 1.452 3.944 1.00 0.00 C ATOM 0 H ILE A 31 -2.455 0.864 4.106 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.437 -1.059 4.424 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.688 0.625 6.587 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.097 2.399 5.262 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.474 2.107 5.980 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.663 0.466 7.531 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.064 -1.144 7.320 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.125 -0.543 6.140 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.664 2.401 3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.137 0.750 4.011 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.459 1.046 3.282 1.00 0.00 H new ATOM 511 N ASP A 32 -3.397 -1.613 5.846 1.00 0.00 N ATOM 512 CA ASP A 32 -4.244 -2.618 6.491 1.00 0.00 C ATOM 513 C ASP A 32 -4.349 -3.844 5.592 1.00 0.00 C ATOM 514 O ASP A 32 -4.251 -4.981 6.056 1.00 0.00 O ATOM 515 CB ASP A 32 -5.655 -2.055 6.765 1.00 0.00 C ATOM 516 CG ASP A 32 -5.648 -1.083 7.950 1.00 0.00 C ATOM 517 OD1 ASP A 32 -5.022 -1.391 8.951 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.292 -0.052 7.846 1.00 0.00 O ATOM 0 H ASP A 32 -3.891 -0.770 5.554 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.792 -2.894 7.444 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.024 -1.544 5.876 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.343 -2.876 6.969 1.00 0.00 H new ATOM 523 N SER A 33 -4.529 -3.586 4.294 1.00 0.00 N ATOM 524 CA SER A 33 -4.631 -4.650 3.299 1.00 0.00 C ATOM 525 C SER A 33 -3.336 -5.454 3.254 1.00 0.00 C ATOM 526 O SER A 33 -3.349 -6.660 3.000 1.00 0.00 O ATOM 527 CB SER A 33 -4.921 -4.052 1.923 1.00 0.00 C ATOM 528 OG SER A 33 -6.035 -3.172 2.012 1.00 0.00 O ATOM 0 H SER A 33 -4.607 -2.645 3.909 1.00 0.00 H new ATOM 0 HA SER A 33 -5.449 -5.315 3.578 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.047 -3.513 1.558 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.128 -4.846 1.206 1.00 0.00 H new ATOM 0 HG SER A 33 -5.778 -2.369 2.511 1.00 0.00 H new ATOM 534 N LEU A 34 -2.217 -4.768 3.505 1.00 0.00 N ATOM 535 CA LEU A 34 -0.900 -5.411 3.501 1.00 0.00 C ATOM 536 C LEU A 34 -0.883 -6.552 4.515 1.00 0.00 C ATOM 537 O LEU A 34 -0.427 -7.657 4.228 1.00 0.00 O ATOM 538 CB LEU A 34 0.184 -4.385 3.921 1.00 0.00 C ATOM 539 CG LEU A 34 1.185 -4.079 2.803 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.579 -5.352 2.049 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.550 -3.057 1.865 1.00 0.00 C ATOM 0 H LEU A 34 -2.197 -3.770 3.713 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.699 -5.788 2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.301 -3.459 4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.722 -4.768 4.788 1.00 0.00 H new ATOM 0 HG LEU A 34 2.102 -3.671 3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.290 -5.103 1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.037 -6.058 2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.691 -5.802 1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.245 -2.822 1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.367 -3.469 1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.318 -2.148 2.420 1.00 0.00 H new ATOM 553 N ARG A 35 -1.394 -6.249 5.703 1.00 0.00 N ATOM 554 CA ARG A 35 -1.466 -7.219 6.796 1.00 0.00 C ATOM 555 C ARG A 35 -2.425 -8.344 6.439 1.00 0.00 C ATOM 556 O ARG A 35 -2.155 -9.520 6.693 1.00 0.00 O ATOM 557 CB ARG A 35 -1.977 -6.526 8.061 1.00 0.00 C ATOM 558 CG ARG A 35 -0.994 -5.435 8.513 1.00 0.00 C ATOM 559 CD ARG A 35 -1.763 -4.300 9.205 1.00 0.00 C ATOM 560 NE ARG A 35 -2.899 -4.832 9.959 1.00 0.00 N ATOM 561 CZ ARG A 35 -4.082 -4.228 9.947 1.00 0.00 C ATOM 562 NH1 ARG A 35 -4.926 -4.469 8.983 1.00 0.00 N ATOM 563 NH2 ARG A 35 -4.398 -3.398 10.898 1.00 0.00 N ATOM 0 H ARG A 35 -1.769 -5.330 5.938 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.470 -7.628 6.965 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.956 -6.085 7.871 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.107 -7.259 8.857 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.256 -5.857 9.196 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.447 -5.046 7.654 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.096 -3.758 9.876 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.116 -3.586 8.461 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.780 -5.685 10.505 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.678 -5.121 8.239 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.835 -4.006 8.973 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.737 -3.211 11.652 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.306 -2.934 10.889 1.00 0.00 H new ATOM 577 N ASP A 36 -3.550 -7.951 5.849 1.00 0.00 N ATOM 578 CA ASP A 36 -4.587 -8.888 5.440 1.00 0.00 C ATOM 579 C ASP A 36 -4.043 -9.857 4.401 1.00 0.00 C ATOM 580 O ASP A 36 -4.386 -11.041 4.390 1.00 0.00 O ATOM 581 CB ASP A 36 -5.769 -8.099 4.864 1.00 0.00 C ATOM 582 CG ASP A 36 -6.351 -7.130 5.907 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.253 -7.411 7.093 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.887 -6.112 5.500 1.00 0.00 O ATOM 0 H ASP A 36 -3.767 -6.976 5.642 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.919 -9.466 6.303 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.444 -7.540 3.986 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.544 -8.790 4.533 1.00 0.00 H new ATOM 589 N ASP A 37 -3.182 -9.328 3.546 1.00 0.00 N ATOM 590 CA ASP A 37 -2.548 -10.108 2.495 1.00 0.00 C ATOM 591 C ASP A 37 -1.366 -9.334 1.920 1.00 0.00 C ATOM 592 O ASP A 37 -1.539 -8.423 1.104 1.00 0.00 O ATOM 593 CB ASP A 37 -3.559 -10.449 1.390 1.00 0.00 C ATOM 594 CG ASP A 37 -3.054 -11.610 0.516 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.846 -11.750 0.362 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.886 -12.335 -0.001 1.00 0.00 O ATOM 0 H ASP A 37 -2.903 -8.347 3.561 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.185 -11.043 2.920 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.516 -10.717 1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.733 -9.571 0.768 1.00 0.00 H new ATOM 601 N PRO A 38 -0.173 -9.671 2.347 1.00 0.00 N ATOM 602 CA PRO A 38 1.068 -8.995 1.888 1.00 0.00 C ATOM 603 C PRO A 38 1.454 -9.340 0.453 1.00 0.00 C ATOM 604 O PRO A 38 2.198 -8.594 -0.188 1.00 0.00 O ATOM 605 CB PRO A 38 2.141 -9.457 2.874 1.00 0.00 C ATOM 606 CG PRO A 38 1.482 -10.356 3.871 1.00 0.00 C ATOM 607 CD PRO A 38 0.125 -10.740 3.311 1.00 0.00 C ATOM 0 HA PRO A 38 0.936 -7.913 1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.939 -9.984 2.352 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.597 -8.602 3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.089 -11.244 4.047 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.372 -9.850 4.830 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.153 -11.717 2.828 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.630 -10.794 4.095 1.00 0.00 H new ATOM 615 N SER A 39 0.941 -10.460 -0.048 1.00 0.00 N ATOM 616 CA SER A 39 1.232 -10.885 -1.412 1.00 0.00 C ATOM 617 C SER A 39 0.667 -9.871 -2.395 1.00 0.00 C ATOM 618 O SER A 39 1.162 -9.720 -3.513 1.00 0.00 O ATOM 619 CB SER A 39 0.612 -12.259 -1.680 1.00 0.00 C ATOM 620 OG SER A 39 0.918 -13.133 -0.601 1.00 0.00 O ATOM 0 H SER A 39 0.324 -11.087 0.468 1.00 0.00 H new ATOM 0 HA SER A 39 2.313 -10.952 -1.538 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.468 -12.167 -1.793 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.997 -12.668 -2.614 1.00 0.00 H new ATOM 0 HG SER A 39 0.521 -14.013 -0.770 1.00 0.00 H new ATOM 626 N GLN A 40 -0.397 -9.199 -1.960 1.00 0.00 N ATOM 627 CA GLN A 40 -1.081 -8.215 -2.783 1.00 0.00 C ATOM 628 C GLN A 40 -0.452 -6.842 -2.676 1.00 0.00 C ATOM 629 O GLN A 40 -0.962 -5.915 -3.275 1.00 0.00 O ATOM 630 CB GLN A 40 -2.551 -8.107 -2.358 1.00 0.00 C ATOM 631 CG GLN A 40 -3.064 -9.482 -1.941 1.00 0.00 C ATOM 632 CD GLN A 40 -4.580 -9.476 -1.811 1.00 0.00 C ATOM 633 OE1 GLN A 40 -5.159 -8.562 -1.220 1.00 0.00 O ATOM 634 NE2 GLN A 40 -5.258 -10.455 -2.327 1.00 0.00 N ATOM 0 H GLN A 40 -0.804 -9.323 -1.033 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.999 -8.554 -3.816 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.650 -7.404 -1.531 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.151 -7.718 -3.181 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.760 -10.227 -2.677 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.614 -9.770 -0.991 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.774 -11.209 -2.815 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.275 -10.471 -2.245 1.00 0.00 H new ATOM 643 N SER A 41 0.639 -6.709 -1.919 1.00 0.00 N ATOM 644 CA SER A 41 1.283 -5.416 -1.714 1.00 0.00 C ATOM 645 C SER A 41 1.310 -4.564 -2.983 1.00 0.00 C ATOM 646 O SER A 41 1.063 -3.364 -2.914 1.00 0.00 O ATOM 647 CB SER A 41 2.718 -5.670 -1.240 1.00 0.00 C ATOM 648 OG SER A 41 3.366 -6.544 -2.156 1.00 0.00 O ATOM 0 H SER A 41 1.094 -7.485 -1.438 1.00 0.00 H new ATOM 0 HA SER A 41 0.708 -4.861 -0.972 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.263 -4.728 -1.170 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.712 -6.109 -0.242 1.00 0.00 H new ATOM 0 HG SER A 41 3.235 -7.472 -1.871 1.00 0.00 H new ATOM 654 N ALA A 42 1.557 -5.183 -4.131 1.00 0.00 N ATOM 655 CA ALA A 42 1.575 -4.457 -5.395 1.00 0.00 C ATOM 656 C ALA A 42 0.168 -4.008 -5.797 1.00 0.00 C ATOM 657 O ALA A 42 -0.017 -2.947 -6.392 1.00 0.00 O ATOM 658 CB ALA A 42 2.156 -5.349 -6.482 1.00 0.00 C ATOM 0 H ALA A 42 1.747 -6.182 -4.213 1.00 0.00 H new ATOM 0 HA ALA A 42 2.193 -3.568 -5.271 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.170 -4.808 -7.428 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.173 -5.636 -6.213 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.542 -6.244 -6.585 1.00 0.00 H new ATOM 664 N ASN A 43 -0.815 -4.829 -5.457 1.00 0.00 N ATOM 665 CA ASN A 43 -2.206 -4.544 -5.743 1.00 0.00 C ATOM 666 C ASN A 43 -2.691 -3.417 -4.843 1.00 0.00 C ATOM 667 O ASN A 43 -3.432 -2.542 -5.251 1.00 0.00 O ATOM 668 CB ASN A 43 -3.041 -5.800 -5.515 1.00 0.00 C ATOM 669 CG ASN A 43 -4.405 -5.690 -6.194 1.00 0.00 C ATOM 670 OD1 ASN A 43 -4.837 -4.604 -6.586 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.111 -6.769 -6.359 1.00 0.00 N ATOM 0 H ASN A 43 -0.665 -5.714 -4.973 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.310 -4.234 -6.783 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.509 -6.669 -5.902 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.177 -5.960 -4.445 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.023 -6.717 -6.813 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.753 -7.667 -6.034 1.00 0.00 H new ATOM 678 N LEU A 44 -2.222 -3.467 -3.607 1.00 0.00 N ATOM 679 CA LEU A 44 -2.534 -2.475 -2.594 1.00 0.00 C ATOM 680 C LEU A 44 -1.967 -1.176 -3.076 1.00 0.00 C ATOM 681 O LEU A 44 -2.593 -0.128 -2.975 1.00 0.00 O ATOM 682 CB LEU A 44 -1.927 -2.944 -1.263 1.00 0.00 C ATOM 683 CG LEU A 44 -2.365 -4.401 -1.065 1.00 0.00 C ATOM 684 CD1 LEU A 44 -1.872 -4.995 0.236 1.00 0.00 C ATOM 685 CD2 LEU A 44 -3.871 -4.486 -1.143 1.00 0.00 C ATOM 0 H LEU A 44 -1.605 -4.209 -3.276 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.603 -2.344 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.840 -2.867 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.274 -2.321 -0.439 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.912 -4.989 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.214 -6.027 0.318 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.782 -4.971 0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.264 -4.415 1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.185 -5.520 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.311 -3.864 -0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.205 -4.135 -2.119 1.00 0.00 H new ATOM 697 N LEU A 45 -0.806 -1.310 -3.695 1.00 0.00 N ATOM 698 CA LEU A 45 -0.136 -0.202 -4.332 1.00 0.00 C ATOM 699 C LEU A 45 -1.025 0.306 -5.440 1.00 0.00 C ATOM 700 O LEU A 45 -1.203 1.500 -5.627 1.00 0.00 O ATOM 701 CB LEU A 45 1.144 -0.701 -5.008 1.00 0.00 C ATOM 702 CG LEU A 45 2.398 -0.181 -4.361 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.308 1.335 -4.129 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.546 -0.981 -3.083 1.00 0.00 C ATOM 0 H LEU A 45 -0.305 -2.195 -3.767 1.00 0.00 H new ATOM 0 HA LEU A 45 0.084 0.564 -3.589 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.157 -1.791 -4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.133 -0.403 -6.056 1.00 0.00 H new ATOM 0 HG LEU A 45 3.281 -0.306 -4.988 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.227 1.687 -3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.171 1.842 -5.084 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.462 1.554 -3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.442 -0.658 -2.553 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.673 -0.821 -2.450 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.630 -2.041 -3.325 1.00 0.00 H new ATOM 716 N ALA A 46 -1.559 -0.666 -6.177 1.00 0.00 N ATOM 717 CA ALA A 46 -2.422 -0.406 -7.315 1.00 0.00 C ATOM 718 C ALA A 46 -3.657 0.329 -6.867 1.00 0.00 C ATOM 719 O ALA A 46 -4.048 1.343 -7.441 1.00 0.00 O ATOM 720 CB ALA A 46 -2.844 -1.738 -7.933 1.00 0.00 C ATOM 0 H ALA A 46 -1.401 -1.657 -5.997 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.882 0.199 -8.043 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.493 -1.553 -8.789 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.959 -2.284 -8.260 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.382 -2.329 -7.192 1.00 0.00 H new ATOM 726 N GLU A 47 -4.232 -0.191 -5.803 1.00 0.00 N ATOM 727 CA GLU A 47 -5.395 0.378 -5.202 1.00 0.00 C ATOM 728 C GLU A 47 -5.052 1.744 -4.651 1.00 0.00 C ATOM 729 O GLU A 47 -5.879 2.654 -4.616 1.00 0.00 O ATOM 730 CB GLU A 47 -5.810 -0.533 -4.076 1.00 0.00 C ATOM 731 CG GLU A 47 -6.438 -1.835 -4.604 1.00 0.00 C ATOM 732 CD GLU A 47 -7.575 -1.543 -5.590 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.485 -0.816 -5.224 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.511 -2.047 -6.701 1.00 0.00 O ATOM 0 H GLU A 47 -3.892 -1.031 -5.334 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.201 0.483 -5.928 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.942 -0.770 -3.460 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.525 -0.017 -3.434 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.674 -2.437 -5.095 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.819 -2.422 -3.769 1.00 0.00 H new ATOM 741 N ALA A 48 -3.804 1.863 -4.234 1.00 0.00 N ATOM 742 CA ALA A 48 -3.295 3.099 -3.695 1.00 0.00 C ATOM 743 C ALA A 48 -3.223 4.134 -4.796 1.00 0.00 C ATOM 744 O ALA A 48 -3.653 5.267 -4.616 1.00 0.00 O ATOM 745 CB ALA A 48 -1.902 2.878 -3.127 1.00 0.00 C ATOM 0 H ALA A 48 -3.122 1.105 -4.262 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.959 3.446 -2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.522 3.815 -2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.946 2.131 -2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.238 2.529 -3.918 1.00 0.00 H new ATOM 751 N LYS A 49 -2.710 3.708 -5.954 1.00 0.00 N ATOM 752 CA LYS A 49 -2.612 4.588 -7.111 1.00 0.00 C ATOM 753 C LYS A 49 -4.015 5.017 -7.469 1.00 0.00 C ATOM 754 O LYS A 49 -4.263 6.154 -7.856 1.00 0.00 O ATOM 755 CB LYS A 49 -2.033 3.845 -8.328 1.00 0.00 C ATOM 756 CG LYS A 49 -0.675 3.181 -8.039 1.00 0.00 C ATOM 757 CD LYS A 49 0.182 4.036 -7.107 1.00 0.00 C ATOM 758 CE LYS A 49 1.558 3.386 -6.936 1.00 0.00 C ATOM 759 NZ LYS A 49 2.292 4.050 -5.821 1.00 0.00 N ATOM 0 H LYS A 49 -2.359 2.763 -6.110 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.963 5.429 -6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.742 3.083 -8.652 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.919 4.547 -9.154 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.837 2.201 -7.589 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.143 3.017 -8.976 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.291 5.040 -7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.307 4.138 -6.138 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.445 2.322 -6.727 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.128 3.471 -7.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.111 3.469 -5.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.620 4.987 -6.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.658 4.158 -5.004 1.00 0.00 H new ATOM 773 N LYS A 50 -4.928 4.061 -7.311 1.00 0.00 N ATOM 774 CA LYS A 50 -6.333 4.284 -7.594 1.00 0.00 C ATOM 775 C LYS A 50 -6.929 5.274 -6.611 1.00 0.00 C ATOM 776 O LYS A 50 -7.679 6.169 -7.002 1.00 0.00 O ATOM 777 CB LYS A 50 -7.100 2.955 -7.544 1.00 0.00 C ATOM 778 CG LYS A 50 -6.786 2.127 -8.793 1.00 0.00 C ATOM 779 CD LYS A 50 -7.528 0.788 -8.721 1.00 0.00 C ATOM 780 CE LYS A 50 -7.053 -0.127 -9.851 1.00 0.00 C ATOM 781 NZ LYS A 50 -7.442 -1.534 -9.545 1.00 0.00 N ATOM 0 H LYS A 50 -4.711 3.119 -6.985 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.420 4.704 -8.596 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.823 2.398 -6.649 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.172 3.145 -7.483 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.085 2.672 -9.688 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.712 1.956 -8.868 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.349 0.313 -7.756 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.603 0.952 -8.801 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.494 0.186 -10.797 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.971 -0.053 -9.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.759 -2.186 -9.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.448 -1.676 -8.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.391 -1.722 -9.926 1.00 0.00 H new ATOM 795 N LEU A 51 -6.580 5.117 -5.336 1.00 0.00 N ATOM 796 CA LEU A 51 -7.090 6.027 -4.315 1.00 0.00 C ATOM 797 C LEU A 51 -6.446 7.397 -4.454 1.00 0.00 C ATOM 798 O LEU A 51 -7.115 8.422 -4.321 1.00 0.00 O ATOM 799 CB LEU A 51 -6.906 5.456 -2.899 1.00 0.00 C ATOM 800 CG LEU A 51 -8.293 5.098 -2.305 1.00 0.00 C ATOM 801 CD1 LEU A 51 -8.151 4.646 -0.846 1.00 0.00 C ATOM 802 CD2 LEU A 51 -9.238 6.317 -2.367 1.00 0.00 C ATOM 0 H LEU A 51 -5.960 4.385 -4.991 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.163 6.139 -4.471 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.272 4.570 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.403 6.185 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.713 4.285 -2.897 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.134 4.399 -0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.508 3.767 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.710 5.451 -0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -10.207 6.048 -1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.809 7.139 -1.794 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -9.366 6.626 -3.405 1.00 0.00 H new ATOM 814 N ASN A 52 -5.147 7.409 -4.746 1.00 0.00 N ATOM 815 CA ASN A 52 -4.432 8.658 -4.935 1.00 0.00 C ATOM 816 C ASN A 52 -4.970 9.355 -6.179 1.00 0.00 C ATOM 817 O ASN A 52 -5.208 10.558 -6.169 1.00 0.00 O ATOM 818 CB ASN A 52 -2.931 8.367 -5.046 1.00 0.00 C ATOM 819 CG ASN A 52 -2.358 8.760 -6.404 1.00 0.00 C ATOM 820 OD1 ASN A 52 -2.170 7.912 -7.273 1.00 0.00 O ATOM 821 ND2 ASN A 52 -2.068 10.002 -6.632 1.00 0.00 N ATOM 0 H ASN A 52 -4.576 6.571 -4.855 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.582 9.323 -4.084 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.401 8.907 -4.262 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.757 7.305 -4.876 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.682 10.278 -7.535 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.225 10.704 -5.908 1.00 0.00 H new ATOM 828 N ASP A 53 -5.183 8.571 -7.237 1.00 0.00 N ATOM 829 CA ASP A 53 -5.726 9.099 -8.479 1.00 0.00 C ATOM 830 C ASP A 53 -7.093 9.700 -8.203 1.00 0.00 C ATOM 831 O ASP A 53 -7.448 10.758 -8.726 1.00 0.00 O ATOM 832 CB ASP A 53 -5.843 7.987 -9.529 1.00 0.00 C ATOM 833 CG ASP A 53 -6.381 8.559 -10.841 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.584 9.056 -11.620 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.583 8.498 -11.043 1.00 0.00 O ATOM 0 H ASP A 53 -4.987 7.570 -7.254 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.057 9.867 -8.868 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.868 7.529 -9.695 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.506 7.202 -9.166 1.00 0.00 H new ATOM 840 N ALA A 54 -7.831 9.010 -7.347 1.00 0.00 N ATOM 841 CA ALA A 54 -9.151 9.448 -6.940 1.00 0.00 C ATOM 842 C ALA A 54 -9.039 10.727 -6.116 1.00 0.00 C ATOM 843 O ALA A 54 -9.891 11.613 -6.214 1.00 0.00 O ATOM 844 CB ALA A 54 -9.833 8.354 -6.117 1.00 0.00 C ATOM 0 H ALA A 54 -7.531 8.135 -6.918 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.751 9.648 -7.828 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.825 8.691 -5.815 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.925 7.450 -6.719 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.236 8.141 -5.230 1.00 0.00 H new ATOM 850 N GLN A 55 -7.967 10.821 -5.318 1.00 0.00 N ATOM 851 CA GLN A 55 -7.736 12.004 -4.491 1.00 0.00 C ATOM 852 C GLN A 55 -6.988 13.076 -5.284 1.00 0.00 C ATOM 853 O GLN A 55 -6.794 14.195 -4.807 1.00 0.00 O ATOM 854 CB GLN A 55 -6.961 11.620 -3.224 1.00 0.00 C ATOM 855 CG GLN A 55 -7.967 11.338 -2.099 1.00 0.00 C ATOM 856 CD GLN A 55 -7.265 11.286 -0.747 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.535 12.106 0.130 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.376 10.369 -0.527 1.00 0.00 N ATOM 0 H GLN A 55 -7.254 10.097 -5.230 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.700 12.417 -4.193 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.345 10.740 -3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.286 12.426 -2.935 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.733 12.114 -2.087 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.474 10.392 -2.287 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.153 9.690 -1.255 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.899 10.326 0.374 1.00 0.00 H new ATOM 867 N ALA A 56 -6.587 12.719 -6.503 1.00 0.00 N ATOM 868 CA ALA A 56 -5.872 13.642 -7.383 1.00 0.00 C ATOM 869 C ALA A 56 -6.835 14.656 -7.979 1.00 0.00 C ATOM 870 O ALA A 56 -7.984 14.326 -8.279 1.00 0.00 O ATOM 871 CB ALA A 56 -5.170 12.871 -8.507 1.00 0.00 C ATOM 0 H ALA A 56 -6.746 11.795 -6.905 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.122 14.169 -6.793 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.642 13.571 -9.154 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.458 12.168 -8.076 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.911 12.325 -9.091 1.00 0.00 H new ATOM 877 N PRO A 57 -6.385 15.880 -8.145 1.00 0.00 N ATOM 878 CA PRO A 57 -7.217 16.972 -8.714 1.00 0.00 C ATOM 879 C PRO A 57 -7.855 16.577 -10.044 1.00 0.00 C ATOM 880 O PRO A 57 -7.314 15.754 -10.787 1.00 0.00 O ATOM 881 CB PRO A 57 -6.253 18.141 -8.920 1.00 0.00 C ATOM 882 CG PRO A 57 -4.897 17.688 -8.502 1.00 0.00 C ATOM 883 CD PRO A 57 -5.036 16.349 -7.793 1.00 0.00 C ATOM 0 HA PRO A 57 -8.044 17.217 -8.047 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -6.247 18.453 -9.965 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.566 19.004 -8.332 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -4.245 17.592 -9.370 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -4.439 18.422 -7.839 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.273 15.645 -8.124 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.923 16.458 -6.714 1.00 0.00 H new ATOM 891 N LYS A 58 -9.006 17.174 -10.321 1.00 0.00 N ATOM 892 CA LYS A 58 -9.750 16.903 -11.553 1.00 0.00 C ATOM 893 C LYS A 58 -10.443 18.172 -12.052 1.00 0.00 C ATOM 894 O LYS A 58 -10.403 18.417 -13.247 1.00 0.00 O ATOM 895 CB LYS A 58 -10.797 15.809 -11.296 1.00 0.00 C ATOM 896 CG LYS A 58 -10.095 14.488 -10.959 1.00 0.00 C ATOM 897 CD LYS A 58 -11.134 13.392 -10.710 1.00 0.00 C ATOM 898 CE LYS A 58 -10.430 12.087 -10.314 1.00 0.00 C ATOM 899 NZ LYS A 58 -9.782 12.250 -8.979 1.00 0.00 N ATOM 900 OXT LYS A 58 -11.007 18.882 -11.232 1.00 0.00 O ATOM 0 H LYS A 58 -9.451 17.855 -9.706 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.049 16.565 -12.316 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.451 16.104 -10.475 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.428 15.682 -12.176 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.437 14.197 -11.778 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -9.469 14.614 -10.076 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.819 13.700 -9.920 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.732 13.235 -11.607 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -11.150 11.269 -10.282 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.682 11.824 -11.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -9.068 11.505 -8.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -9.324 13.182 -8.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -10.502 12.176 -8.232 1.00 0.00 H new TER 914 LYS A 58