USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 179:sc= 0 (180deg=-0.000336) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.022) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.165 X(o=-0.16,f=-0.025) USER MOD Single : A 22 HIS : no HD1:sc= -2.69 X(o=-2.7,f=-2.6!) USER MOD Single : A 26 ASN : amide:sc= -0.0701 X(o=-0.07,f=-0.07) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.39 X(o=-0.39,f=-0.035) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.162 -2.014 1.349 1.00 30.41 N ATOM 2 CA ARG A 1 -0.558 -0.751 1.249 1.00 53.20 C ATOM 3 C ARG A 1 -0.826 -0.392 -0.210 1.00 0.33 C ATOM 4 O ARG A 1 -0.584 0.737 -0.637 1.00 5.41 O ATOM 5 CB ARG A 1 0.237 0.369 1.923 1.00 32.33 C ATOM 6 CG ARG A 1 -0.581 1.622 2.188 1.00 1.30 C ATOM 7 CD ARG A 1 0.205 2.639 3.001 1.00 21.34 C ATOM 8 NE ARG A 1 -0.569 3.850 3.259 1.00 32.24 N ATOM 9 CZ ARG A 1 -0.833 4.765 2.333 1.00 21.23 C ATOM 10 NH1 ARG A 1 -0.387 4.607 1.095 1.00 72.34 N ATOM 11 NH2 ARG A 1 -1.544 5.840 2.645 1.00 15.52 N ATOM 0 H1 ARG A 1 0.348 -2.229 2.349 1.00 30.41 H new ATOM 0 H2 ARG A 1 -0.412 -2.775 0.932 1.00 30.41 H new ATOM 0 H3 ARG A 1 1.064 -1.941 0.837 1.00 30.41 H new ATOM 0 HA ARG A 1 -1.515 -0.866 1.759 1.00 53.20 H new ATOM 0 HB2 ARG A 1 0.638 0.001 2.867 1.00 32.33 H new ATOM 0 HB3 ARG A 1 1.089 0.628 1.294 1.00 32.33 H new ATOM 0 HG2 ARG A 1 -0.883 2.068 1.240 1.00 1.30 H new ATOM 0 HG3 ARG A 1 -1.494 1.356 2.721 1.00 1.30 H new ATOM 0 HD2 ARG A 1 0.505 2.192 3.949 1.00 21.34 H new ATOM 0 HD3 ARG A 1 1.119 2.900 2.468 1.00 21.34 H new ATOM 0 HE ARG A 1 -0.927 4.002 4.202 1.00 32.24 H new ATOM 0 HH11 ARG A 1 0.160 3.781 0.852 1.00 72.34 H new ATOM 0 HH12 ARG A 1 -0.591 5.311 0.386 1.00 72.34 H new ATOM 0 HH21 ARG A 1 -1.889 5.965 3.597 1.00 15.52 H new ATOM 0 HH22 ARG A 1 -1.746 6.542 1.933 1.00 15.52 H new ATOM 25 N CYS A 2 -1.327 -1.360 -0.970 1.00 2.14 N ATOM 26 CA CYS A 2 -1.627 -1.148 -2.380 1.00 42.44 C ATOM 27 C CYS A 2 -3.081 -1.495 -2.686 1.00 30.25 C ATOM 28 O CYS A 2 -3.392 -2.622 -3.069 1.00 32.42 O ATOM 29 CB CYS A 2 -0.695 -1.991 -3.254 1.00 15.52 C ATOM 30 SG CYS A 2 -0.878 -1.689 -5.041 1.00 63.32 S ATOM 0 H CYS A 2 -1.534 -2.300 -0.632 1.00 2.14 H new ATOM 0 HA CYS A 2 -1.469 -0.093 -2.604 1.00 42.44 H new ATOM 0 HB2 CYS A 2 0.337 -1.790 -2.966 1.00 15.52 H new ATOM 0 HB3 CYS A 2 -0.882 -3.046 -3.054 1.00 15.52 H new ATOM 35 N GLN A 3 -3.966 -0.519 -2.513 1.00 2.53 N ATOM 36 CA GLN A 3 -5.387 -0.721 -2.769 1.00 62.51 C ATOM 37 C GLN A 3 -6.013 0.527 -3.380 1.00 54.35 C ATOM 38 O GLN A 3 -6.967 1.086 -2.837 1.00 24.54 O ATOM 39 CB GLN A 3 -6.113 -1.089 -1.474 1.00 61.10 C ATOM 40 CG GLN A 3 -7.542 -1.559 -1.690 1.00 73.34 C ATOM 41 CD GLN A 3 -7.631 -3.046 -1.973 1.00 32.01 C ATOM 42 OE1 GLN A 3 -6.962 -3.560 -2.869 1.00 64.52 O ATOM 43 NE2 GLN A 3 -8.461 -3.746 -1.208 1.00 4.24 N ATOM 0 H GLN A 3 -3.724 0.420 -2.196 1.00 2.53 H new ATOM 0 HA GLN A 3 -5.489 -1.541 -3.480 1.00 62.51 H new ATOM 0 HB2 GLN A 3 -5.554 -1.874 -0.965 1.00 61.10 H new ATOM 0 HB3 GLN A 3 -6.120 -0.223 -0.813 1.00 61.10 H new ATOM 0 HG2 GLN A 3 -8.135 -1.325 -0.806 1.00 73.34 H new ATOM 0 HG3 GLN A 3 -7.980 -1.008 -2.522 1.00 73.34 H new ATOM 0 HE21 GLN A 3 -8.997 -3.279 -0.476 1.00 4.24 H new ATOM 0 HE22 GLN A 3 -8.563 -4.751 -1.352 1.00 4.24 H new ATOM 52 N TYR A 4 -5.472 0.961 -4.513 1.00 62.23 N ATOM 53 CA TYR A 4 -5.976 2.146 -5.197 1.00 72.32 C ATOM 54 C TYR A 4 -5.360 2.276 -6.587 1.00 3.44 C ATOM 55 O TYR A 4 -4.170 2.556 -6.727 1.00 1.44 O ATOM 56 CB TYR A 4 -5.678 3.400 -4.375 1.00 13.53 C ATOM 57 CG TYR A 4 -6.690 4.507 -4.570 1.00 71.13 C ATOM 58 CD1 TYR A 4 -7.012 4.964 -5.842 1.00 74.11 C ATOM 59 CD2 TYR A 4 -7.325 5.095 -3.483 1.00 23.43 C ATOM 60 CE1 TYR A 4 -7.936 5.975 -6.025 1.00 44.11 C ATOM 61 CE2 TYR A 4 -8.250 6.105 -3.656 1.00 53.44 C ATOM 62 CZ TYR A 4 -8.552 6.542 -4.929 1.00 40.44 C ATOM 63 OH TYR A 4 -9.473 7.549 -5.108 1.00 33.14 O ATOM 0 H TYR A 4 -4.684 0.510 -4.977 1.00 62.23 H new ATOM 0 HA TYR A 4 -7.055 2.040 -5.307 1.00 72.32 H new ATOM 0 HB2 TYR A 4 -5.644 3.132 -3.319 1.00 13.53 H new ATOM 0 HB3 TYR A 4 -4.689 3.772 -4.642 1.00 13.53 H new ATOM 0 HD1 TYR A 4 -6.532 4.522 -6.702 1.00 74.11 H new ATOM 0 HD2 TYR A 4 -7.091 4.756 -2.485 1.00 23.43 H new ATOM 0 HE1 TYR A 4 -8.174 6.319 -7.021 1.00 44.11 H new ATOM 0 HE2 TYR A 4 -8.734 6.550 -2.800 1.00 53.44 H new ATOM 0 HH TYR A 4 -9.815 7.839 -4.236 1.00 33.14 H new ATOM 73 N GLY A 5 -6.180 2.072 -7.613 1.00 32.13 N ATOM 74 CA GLY A 5 -5.699 2.171 -8.978 1.00 54.54 C ATOM 75 C GLY A 5 -4.692 1.091 -9.319 1.00 32.14 C ATOM 76 O GLY A 5 -3.867 1.263 -10.215 1.00 45.22 O ATOM 0 H GLY A 5 -7.169 1.840 -7.523 1.00 32.13 H new ATOM 0 HA2 GLY A 5 -6.544 2.104 -9.663 1.00 54.54 H new ATOM 0 HA3 GLY A 5 -5.243 3.149 -9.129 1.00 54.54 H new ATOM 80 N TRP A 6 -4.759 -0.024 -8.601 1.00 22.41 N ATOM 81 CA TRP A 6 -3.844 -1.137 -8.831 1.00 2.21 C ATOM 82 C TRP A 6 -4.466 -2.455 -8.384 1.00 12.11 C ATOM 83 O TRP A 6 -4.213 -2.926 -7.276 1.00 3.14 O ATOM 84 CB TRP A 6 -2.527 -0.903 -8.089 1.00 11.43 C ATOM 85 CG TRP A 6 -1.643 0.110 -8.752 1.00 71.32 C ATOM 86 CD1 TRP A 6 -1.110 1.231 -8.183 1.00 55.10 C ATOM 87 CD2 TRP A 6 -1.191 0.093 -10.111 1.00 11.44 C ATOM 88 NE1 TRP A 6 -0.355 1.913 -9.106 1.00 25.11 N ATOM 89 CE2 TRP A 6 -0.387 1.235 -10.296 1.00 12.22 C ATOM 90 CE3 TRP A 6 -1.385 -0.775 -11.188 1.00 32.43 C ATOM 91 CZ2 TRP A 6 0.219 1.529 -11.514 1.00 61.44 C ATOM 92 CZ3 TRP A 6 -0.783 -0.483 -12.397 1.00 11.35 C ATOM 93 CH2 TRP A 6 0.012 0.661 -12.552 1.00 32.31 C ATOM 0 H TRP A 6 -5.437 -0.182 -7.855 1.00 22.41 H new ATOM 0 HA TRP A 6 -3.645 -1.196 -9.901 1.00 2.21 H new ATOM 0 HB2 TRP A 6 -2.744 -0.575 -7.073 1.00 11.43 H new ATOM 0 HB3 TRP A 6 -1.989 -1.848 -8.011 1.00 11.43 H new ATOM 0 HD1 TRP A 6 -1.260 1.537 -7.158 1.00 55.10 H new ATOM 0 HE1 TRP A 6 0.148 2.783 -8.933 1.00 25.11 H new ATOM 0 HE3 TRP A 6 -1.995 -1.659 -11.078 1.00 32.43 H new ATOM 0 HZ2 TRP A 6 0.831 2.411 -11.636 1.00 61.44 H new ATOM 0 HZ3 TRP A 6 -0.927 -1.147 -13.236 1.00 11.35 H new ATOM 0 HH2 TRP A 6 0.470 0.862 -13.509 1.00 32.31 H new ATOM 104 N GLN A 7 -5.281 -3.045 -9.253 1.00 3.31 N ATOM 105 CA GLN A 7 -5.939 -4.309 -8.946 1.00 0.15 C ATOM 106 C GLN A 7 -5.136 -5.487 -9.488 1.00 12.30 C ATOM 107 O GLN A 7 -4.002 -5.324 -9.937 1.00 13.13 O ATOM 108 CB GLN A 7 -7.352 -4.327 -9.530 1.00 34.40 C ATOM 109 CG GLN A 7 -7.382 -4.330 -11.050 1.00 13.51 C ATOM 110 CD GLN A 7 -8.790 -4.416 -11.606 1.00 30.12 C ATOM 111 OE1 GLN A 7 -9.077 -5.239 -12.476 1.00 43.31 O ATOM 112 NE2 GLN A 7 -9.678 -3.566 -11.105 1.00 11.54 N ATOM 0 H GLN A 7 -5.501 -2.668 -10.175 1.00 3.31 H new ATOM 0 HA GLN A 7 -6.000 -4.404 -7.862 1.00 0.15 H new ATOM 0 HB2 GLN A 7 -7.877 -5.209 -9.163 1.00 34.40 H new ATOM 0 HB3 GLN A 7 -7.898 -3.457 -9.166 1.00 34.40 H new ATOM 0 HG2 GLN A 7 -6.904 -3.423 -11.421 1.00 13.51 H new ATOM 0 HG3 GLN A 7 -6.797 -5.173 -11.419 1.00 13.51 H new ATOM 0 HE21 GLN A 7 -9.397 -2.900 -10.385 1.00 11.54 H new ATOM 0 HE22 GLN A 7 -10.641 -3.578 -11.440 1.00 11.54 H new ATOM 121 N GLY A 8 -5.733 -6.674 -9.443 1.00 23.21 N ATOM 122 CA GLY A 8 -5.058 -7.862 -9.933 1.00 31.25 C ATOM 123 C GLY A 8 -4.547 -8.743 -8.810 1.00 31.03 C ATOM 124 O GLY A 8 -5.323 -9.209 -7.974 1.00 62.52 O ATOM 0 H GLY A 8 -6.671 -6.834 -9.076 1.00 23.21 H new ATOM 0 HA2 GLY A 8 -5.744 -8.435 -10.557 1.00 31.25 H new ATOM 0 HA3 GLY A 8 -4.222 -7.566 -10.567 1.00 31.25 H new ATOM 128 N LEU A 9 -3.239 -8.973 -8.789 1.00 60.34 N ATOM 129 CA LEU A 9 -2.625 -9.806 -7.761 1.00 64.12 C ATOM 130 C LEU A 9 -1.443 -9.090 -7.114 1.00 53.04 C ATOM 131 O LEU A 9 -1.383 -8.950 -5.893 1.00 3.33 O ATOM 132 CB LEU A 9 -2.163 -11.135 -8.362 1.00 32.12 C ATOM 133 CG LEU A 9 -1.547 -12.136 -7.384 1.00 13.05 C ATOM 134 CD1 LEU A 9 -2.539 -12.488 -6.286 1.00 22.54 C ATOM 135 CD2 LEU A 9 -1.094 -13.389 -8.118 1.00 21.42 C ATOM 0 H LEU A 9 -2.583 -8.594 -9.472 1.00 60.34 H new ATOM 0 HA LEU A 9 -3.373 -10.002 -6.993 1.00 64.12 H new ATOM 0 HB2 LEU A 9 -3.017 -11.609 -8.845 1.00 32.12 H new ATOM 0 HB3 LEU A 9 -1.432 -10.923 -9.142 1.00 32.12 H new ATOM 0 HG LEU A 9 -0.674 -11.674 -6.923 1.00 13.05 H new ATOM 0 HD11 LEU A 9 -2.084 -13.201 -5.599 1.00 22.54 H new ATOM 0 HD12 LEU A 9 -2.814 -11.585 -5.741 1.00 22.54 H new ATOM 0 HD13 LEU A 9 -3.431 -12.930 -6.730 1.00 22.54 H new ATOM 0 HD21 LEU A 9 -0.658 -14.090 -7.406 1.00 21.42 H new ATOM 0 HD22 LEU A 9 -1.950 -13.854 -8.607 1.00 21.42 H new ATOM 0 HD23 LEU A 9 -0.349 -13.122 -8.867 1.00 21.42 H new ATOM 147 N TYR A 10 -0.508 -8.637 -7.942 1.00 20.14 N ATOM 148 CA TYR A 10 0.672 -7.935 -7.450 1.00 71.24 C ATOM 149 C TYR A 10 0.651 -6.470 -7.876 1.00 61.44 C ATOM 150 O TYR A 10 1.698 -5.859 -8.092 1.00 61.11 O ATOM 151 CB TYR A 10 1.944 -8.610 -7.966 1.00 41.13 C ATOM 152 CG TYR A 10 2.129 -10.022 -7.459 1.00 74.43 C ATOM 153 CD1 TYR A 10 2.220 -10.287 -6.098 1.00 50.15 C ATOM 154 CD2 TYR A 10 2.211 -11.093 -8.342 1.00 15.33 C ATOM 155 CE1 TYR A 10 2.389 -11.576 -5.631 1.00 43.22 C ATOM 156 CE2 TYR A 10 2.378 -12.385 -7.883 1.00 64.12 C ATOM 157 CZ TYR A 10 2.468 -12.621 -6.527 1.00 73.42 C ATOM 158 OH TYR A 10 2.635 -13.907 -6.066 1.00 10.14 O ATOM 0 H TYR A 10 -0.544 -8.743 -8.956 1.00 20.14 H new ATOM 0 HA TYR A 10 0.662 -7.978 -6.361 1.00 71.24 H new ATOM 0 HB2 TYR A 10 1.921 -8.624 -9.056 1.00 41.13 H new ATOM 0 HB3 TYR A 10 2.807 -8.012 -7.673 1.00 41.13 H new ATOM 0 HD1 TYR A 10 2.158 -9.471 -5.393 1.00 50.15 H new ATOM 0 HD2 TYR A 10 2.143 -10.912 -9.404 1.00 15.33 H new ATOM 0 HE1 TYR A 10 2.459 -11.764 -4.570 1.00 43.22 H new ATOM 0 HE2 TYR A 10 2.438 -13.206 -8.582 1.00 64.12 H new ATOM 0 HH TYR A 10 2.670 -14.525 -6.826 1.00 10.14 H new ATOM 168 N CYS A 11 -0.549 -5.913 -7.995 1.00 51.43 N ATOM 169 CA CYS A 11 -0.709 -4.520 -8.395 1.00 15.20 C ATOM 170 C CYS A 11 0.048 -4.234 -9.688 1.00 64.43 C ATOM 171 O CYS A 11 1.031 -3.493 -9.693 1.00 63.03 O ATOM 172 CB CYS A 11 -0.216 -3.589 -7.286 1.00 22.04 C ATOM 173 SG CYS A 11 -1.321 -3.503 -5.840 1.00 74.13 S ATOM 0 H CYS A 11 -1.425 -6.405 -7.820 1.00 51.43 H new ATOM 0 HA CYS A 11 -1.770 -4.338 -8.568 1.00 15.20 H new ATOM 0 HB2 CYS A 11 0.769 -3.922 -6.958 1.00 22.04 H new ATOM 0 HB3 CYS A 11 -0.093 -2.587 -7.696 1.00 22.04 H new ATOM 178 N ASP A 12 -0.416 -4.828 -10.783 1.00 2.45 N ATOM 179 CA ASP A 12 0.217 -4.637 -12.083 1.00 14.44 C ATOM 180 C ASP A 12 -0.753 -3.993 -13.069 1.00 42.21 C ATOM 181 O ASP A 12 -0.345 -3.249 -13.961 1.00 50.42 O ATOM 182 CB ASP A 12 0.712 -5.974 -12.634 1.00 74.43 C ATOM 183 CG ASP A 12 -0.412 -6.816 -13.208 1.00 1.44 C ATOM 184 OD1 ASP A 12 -1.357 -7.134 -12.456 1.00 41.12 O ATOM 185 OD2 ASP A 12 -0.346 -7.156 -14.407 1.00 63.34 O ATOM 0 H ASP A 12 -1.228 -5.445 -10.796 1.00 2.45 H new ATOM 0 HA ASP A 12 1.069 -3.970 -11.951 1.00 14.44 H new ATOM 0 HB2 ASP A 12 1.457 -5.791 -13.408 1.00 74.43 H new ATOM 0 HB3 ASP A 12 1.209 -6.530 -11.839 1.00 74.43 H new ATOM 190 N LYS A 13 -2.038 -4.285 -12.903 1.00 53.14 N ATOM 191 CA LYS A 13 -3.067 -3.735 -13.778 1.00 72.32 C ATOM 192 C LYS A 13 -3.619 -2.429 -13.216 1.00 22.13 C ATOM 193 O LYS A 13 -3.975 -2.349 -12.040 1.00 23.04 O ATOM 194 CB LYS A 13 -4.203 -4.744 -13.960 1.00 72.45 C ATOM 195 CG LYS A 13 -4.279 -5.328 -15.361 1.00 35.13 C ATOM 196 CD LYS A 13 -5.719 -5.553 -15.794 1.00 4.44 C ATOM 197 CE LYS A 13 -6.010 -7.029 -16.015 1.00 11.11 C ATOM 198 NZ LYS A 13 -7.352 -7.244 -16.623 1.00 34.11 N ATOM 0 H LYS A 13 -2.392 -4.900 -12.170 1.00 53.14 H new ATOM 0 HA LYS A 13 -2.612 -3.529 -14.747 1.00 72.32 H new ATOM 0 HB2 LYS A 13 -4.075 -5.555 -13.244 1.00 72.45 H new ATOM 0 HB3 LYS A 13 -5.150 -4.258 -13.726 1.00 72.45 H new ATOM 0 HG2 LYS A 13 -3.788 -4.655 -16.064 1.00 35.13 H new ATOM 0 HG3 LYS A 13 -3.737 -6.273 -15.392 1.00 35.13 H new ATOM 0 HD2 LYS A 13 -6.394 -5.158 -15.035 1.00 4.44 H new ATOM 0 HD3 LYS A 13 -5.914 -5.001 -16.713 1.00 4.44 H new ATOM 0 HE2 LYS A 13 -5.245 -7.457 -16.663 1.00 11.11 H new ATOM 0 HE3 LYS A 13 -5.954 -7.557 -15.063 1.00 11.11 H new ATOM 0 HZ1 LYS A 13 -7.513 -8.263 -16.758 1.00 34.11 H new ATOM 0 HZ2 LYS A 13 -8.084 -6.858 -15.993 1.00 34.11 H new ATOM 0 HZ3 LYS A 13 -7.398 -6.762 -17.543 1.00 34.11 H new ATOM 212 N CYS A 14 -3.688 -1.408 -14.063 1.00 55.11 N ATOM 213 CA CYS A 14 -4.198 -0.105 -13.651 1.00 63.45 C ATOM 214 C CYS A 14 -5.659 0.061 -14.059 1.00 62.01 C ATOM 215 O CYS A 14 -6.131 1.178 -14.272 1.00 11.24 O ATOM 216 CB CYS A 14 -3.355 1.013 -14.267 1.00 65.02 C ATOM 217 SG CYS A 14 -3.599 1.228 -16.060 1.00 21.44 S ATOM 0 H CYS A 14 -3.397 -1.457 -15.039 1.00 55.11 H new ATOM 0 HA CYS A 14 -4.133 -0.044 -12.565 1.00 63.45 H new ATOM 0 HB2 CYS A 14 -3.591 1.951 -13.764 1.00 65.02 H new ATOM 0 HB3 CYS A 14 -2.302 0.806 -14.077 1.00 65.02 H new ATOM 222 N ILE A 15 -6.368 -1.057 -14.166 1.00 34.33 N ATOM 223 CA ILE A 15 -7.775 -1.035 -14.546 1.00 73.32 C ATOM 224 C ILE A 15 -7.981 -0.268 -15.848 1.00 62.41 C ATOM 225 O ILE A 15 -8.425 0.880 -15.858 1.00 21.23 O ATOM 226 CB ILE A 15 -8.646 -0.400 -13.446 1.00 51.22 C ATOM 227 CG1 ILE A 15 -8.046 -0.678 -12.066 1.00 55.13 C ATOM 228 CG2 ILE A 15 -10.071 -0.928 -13.527 1.00 65.11 C ATOM 229 CD1 ILE A 15 -8.886 -0.149 -10.925 1.00 12.22 C ATOM 0 H ILE A 15 -5.992 -1.989 -13.995 1.00 34.33 H new ATOM 0 HA ILE A 15 -8.080 -2.072 -14.686 1.00 73.32 H new ATOM 0 HB ILE A 15 -8.670 0.679 -13.600 1.00 51.22 H new ATOM 0 HG12 ILE A 15 -7.918 -1.754 -11.944 1.00 55.13 H new ATOM 0 HG13 ILE A 15 -7.053 -0.231 -12.013 1.00 55.13 H new ATOM 0 HG21 ILE A 15 -10.674 -0.470 -12.743 1.00 65.11 H new ATOM 0 HG22 ILE A 15 -10.495 -0.683 -14.501 1.00 65.11 H new ATOM 0 HG23 ILE A 15 -10.066 -2.010 -13.395 1.00 65.11 H new ATOM 0 HD11 ILE A 15 -8.400 -0.382 -9.977 1.00 12.22 H new ATOM 0 HD12 ILE A 15 -8.993 0.931 -11.022 1.00 12.22 H new ATOM 0 HD13 ILE A 15 -9.871 -0.615 -10.952 1.00 12.22 H new ATOM 241 N PRO A 16 -7.652 -0.917 -16.975 1.00 72.21 N ATOM 242 CA PRO A 16 -7.794 -0.316 -18.305 1.00 34.34 C ATOM 243 C PRO A 16 -9.254 -0.147 -18.711 1.00 73.43 C ATOM 244 O PRO A 16 -9.581 0.685 -19.558 1.00 70.11 O ATOM 245 CB PRO A 16 -7.096 -1.321 -19.224 1.00 41.24 C ATOM 246 CG PRO A 16 -7.186 -2.621 -18.503 1.00 23.10 C ATOM 247 CD PRO A 16 -7.117 -2.288 -17.038 1.00 52.33 C ATOM 0 HA PRO A 16 -7.369 0.687 -18.347 1.00 34.34 H new ATOM 0 HB2 PRO A 16 -7.585 -1.373 -20.197 1.00 41.24 H new ATOM 0 HB3 PRO A 16 -6.059 -1.039 -19.403 1.00 41.24 H new ATOM 0 HG2 PRO A 16 -8.116 -3.136 -18.743 1.00 23.10 H new ATOM 0 HG3 PRO A 16 -6.371 -3.284 -18.791 1.00 23.10 H new ATOM 0 HD2 PRO A 16 -7.711 -2.979 -16.440 1.00 52.33 H new ATOM 0 HD3 PRO A 16 -6.095 -2.338 -16.662 1.00 52.33 H new ATOM 255 N HIS A 17 -10.129 -0.942 -18.102 1.00 52.35 N ATOM 256 CA HIS A 17 -11.556 -0.879 -18.401 1.00 44.20 C ATOM 257 C HIS A 17 -12.053 0.563 -18.374 1.00 51.33 C ATOM 258 O HIS A 17 -12.502 1.110 -19.382 1.00 64.54 O ATOM 259 CB HIS A 17 -12.345 -1.722 -17.399 1.00 54.34 C ATOM 260 CG HIS A 17 -12.795 -3.040 -17.949 1.00 75.14 C ATOM 261 ND1 HIS A 17 -13.895 -3.720 -17.470 1.00 0.04 N ATOM 262 CD2 HIS A 17 -12.289 -3.803 -18.946 1.00 23.10 C ATOM 263 CE1 HIS A 17 -14.044 -4.845 -18.146 1.00 1.11 C ATOM 264 NE2 HIS A 17 -13.082 -4.919 -19.048 1.00 72.12 N ATOM 0 H HIS A 17 -9.875 -1.637 -17.399 1.00 52.35 H new ATOM 0 HA HIS A 17 -11.711 -1.279 -19.403 1.00 44.20 H new ATOM 0 HB2 HIS A 17 -11.727 -1.897 -16.518 1.00 54.34 H new ATOM 0 HB3 HIS A 17 -13.218 -1.158 -17.070 1.00 54.34 H new ATOM 0 HD2 HIS A 17 -11.422 -3.576 -19.549 1.00 23.10 H new ATOM 0 HE1 HIS A 17 -14.820 -5.579 -17.988 1.00 1.11 H new ATOM 0 HE2 HIS A 17 -12.950 -5.681 -19.712 1.00 72.12 H new ATOM 272 N PRO A 18 -11.974 1.196 -17.194 1.00 62.50 N ATOM 273 CA PRO A 18 -12.412 2.582 -17.008 1.00 3.02 C ATOM 274 C PRO A 18 -11.498 3.578 -17.714 1.00 11.23 C ATOM 275 O PRO A 18 -10.601 4.155 -17.101 1.00 21.14 O ATOM 276 CB PRO A 18 -12.343 2.775 -15.491 1.00 5.12 C ATOM 277 CG PRO A 18 -11.327 1.788 -15.029 1.00 71.42 C ATOM 278 CD PRO A 18 -11.450 0.606 -15.951 1.00 31.44 C ATOM 0 HA PRO A 18 -13.402 2.757 -17.429 1.00 3.02 H new ATOM 0 HB2 PRO A 18 -12.051 3.793 -15.234 1.00 5.12 H new ATOM 0 HB3 PRO A 18 -13.311 2.594 -15.025 1.00 5.12 H new ATOM 0 HG2 PRO A 18 -10.324 2.212 -15.070 1.00 71.42 H new ATOM 0 HG3 PRO A 18 -11.508 1.497 -13.994 1.00 71.42 H new ATOM 0 HD2 PRO A 18 -10.488 0.120 -16.111 1.00 31.44 H new ATOM 0 HD3 PRO A 18 -12.125 -0.149 -15.549 1.00 31.44 H new ATOM 286 N GLY A 19 -11.733 3.776 -19.007 1.00 52.24 N ATOM 287 CA GLY A 19 -10.923 4.704 -19.775 1.00 70.31 C ATOM 288 C GLY A 19 -10.143 4.016 -20.878 1.00 41.51 C ATOM 289 O GLY A 19 -9.226 4.600 -21.456 1.00 65.04 O ATOM 0 H GLY A 19 -12.470 3.310 -19.537 1.00 52.24 H new ATOM 0 HA2 GLY A 19 -11.566 5.468 -20.211 1.00 70.31 H new ATOM 0 HA3 GLY A 19 -10.229 5.215 -19.107 1.00 70.31 H new ATOM 293 N CYS A 20 -10.506 2.772 -21.170 1.00 42.14 N ATOM 294 CA CYS A 20 -9.833 2.003 -22.210 1.00 24.32 C ATOM 295 C CYS A 20 -10.457 0.617 -22.351 1.00 45.44 C ATOM 296 O CYS A 20 -11.383 0.264 -21.622 1.00 55.42 O ATOM 297 CB CYS A 20 -8.342 1.873 -21.892 1.00 64.43 C ATOM 298 SG CYS A 20 -7.254 2.052 -23.343 1.00 31.43 S ATOM 0 H CYS A 20 -11.263 2.274 -20.701 1.00 42.14 H new ATOM 0 HA CYS A 20 -9.952 2.534 -23.155 1.00 24.32 H new ATOM 0 HB2 CYS A 20 -8.072 2.628 -21.153 1.00 64.43 H new ATOM 0 HB3 CYS A 20 -8.162 0.900 -21.434 1.00 64.43 H new ATOM 303 N VAL A 21 -9.941 -0.164 -23.295 1.00 71.02 N ATOM 304 CA VAL A 21 -10.446 -1.511 -23.532 1.00 61.23 C ATOM 305 C VAL A 21 -9.302 -2.510 -23.672 1.00 55.35 C ATOM 306 O VAL A 21 -9.250 -3.514 -22.962 1.00 33.21 O ATOM 307 CB VAL A 21 -11.321 -1.568 -24.799 1.00 4.02 C ATOM 308 CG1 VAL A 21 -11.991 -2.928 -24.924 1.00 51.53 C ATOM 309 CG2 VAL A 21 -12.356 -0.453 -24.781 1.00 62.42 C ATOM 0 H VAL A 21 -9.174 0.113 -23.908 1.00 71.02 H new ATOM 0 HA VAL A 21 -11.054 -1.778 -22.668 1.00 61.23 H new ATOM 0 HB VAL A 21 -10.681 -1.424 -25.670 1.00 4.02 H new ATOM 0 HG11 VAL A 21 -12.605 -2.950 -25.824 1.00 51.53 H new ATOM 0 HG12 VAL A 21 -11.229 -3.705 -24.985 1.00 51.53 H new ATOM 0 HG13 VAL A 21 -12.620 -3.105 -24.052 1.00 51.53 H new ATOM 0 HG21 VAL A 21 -12.966 -0.508 -25.683 1.00 62.42 H new ATOM 0 HG22 VAL A 21 -12.994 -0.563 -23.904 1.00 62.42 H new ATOM 0 HG23 VAL A 21 -11.851 0.512 -24.743 1.00 62.42 H new ATOM 319 N HIS A 22 -8.387 -2.227 -24.594 1.00 4.15 N ATOM 320 CA HIS A 22 -7.242 -3.100 -24.827 1.00 22.24 C ATOM 321 C HIS A 22 -5.935 -2.319 -24.732 1.00 24.24 C ATOM 322 O HIS A 22 -5.938 -1.091 -24.653 1.00 63.52 O ATOM 323 CB HIS A 22 -7.353 -3.766 -26.198 1.00 62.53 C ATOM 324 CG HIS A 22 -8.703 -4.354 -26.471 1.00 71.22 C ATOM 325 ND1 HIS A 22 -9.063 -5.627 -26.081 1.00 1.22 N ATOM 326 CD2 HIS A 22 -9.784 -3.835 -27.098 1.00 53.14 C ATOM 327 CE1 HIS A 22 -10.306 -5.865 -26.458 1.00 34.54 C ATOM 328 NE2 HIS A 22 -10.767 -4.794 -27.077 1.00 11.31 N ATOM 0 H HIS A 22 -8.416 -1.401 -25.191 1.00 4.15 H new ATOM 0 HA HIS A 22 -7.241 -3.871 -24.056 1.00 22.24 H new ATOM 0 HB2 HIS A 22 -7.123 -3.031 -26.969 1.00 62.53 H new ATOM 0 HB3 HIS A 22 -6.602 -4.552 -26.273 1.00 62.53 H new ATOM 0 HD2 HIS A 22 -9.860 -2.850 -27.534 1.00 53.14 H new ATOM 0 HE1 HIS A 22 -10.853 -6.781 -26.289 1.00 34.54 H new ATOM 0 HE2 HIS A 22 -11.701 -4.695 -27.475 1.00 11.31 H new ATOM 336 N GLY A 23 -4.818 -3.041 -24.739 1.00 4.34 N ATOM 337 CA GLY A 23 -3.519 -2.399 -24.652 1.00 12.53 C ATOM 338 C GLY A 23 -2.812 -2.694 -23.344 1.00 33.42 C ATOM 339 O GLY A 23 -2.934 -3.792 -22.799 1.00 73.24 O ATOM 0 H GLY A 23 -4.790 -4.059 -24.803 1.00 4.34 H new ATOM 0 HA2 GLY A 23 -2.896 -2.733 -25.481 1.00 12.53 H new ATOM 0 HA3 GLY A 23 -3.642 -1.321 -24.760 1.00 12.53 H new ATOM 343 N ILE A 24 -2.070 -1.714 -22.839 1.00 73.53 N ATOM 344 CA ILE A 24 -1.341 -1.876 -21.588 1.00 20.14 C ATOM 345 C ILE A 24 -1.229 -0.551 -20.841 1.00 53.14 C ATOM 346 O ILE A 24 -1.783 0.463 -21.268 1.00 32.13 O ATOM 347 CB ILE A 24 0.073 -2.438 -21.828 1.00 52.53 C ATOM 348 CG1 ILE A 24 0.891 -1.468 -22.684 1.00 23.23 C ATOM 349 CG2 ILE A 24 -0.006 -3.803 -22.494 1.00 61.21 C ATOM 350 CD1 ILE A 24 2.203 -1.062 -22.049 1.00 13.52 C ATOM 0 H ILE A 24 -1.958 -0.800 -23.277 1.00 73.53 H new ATOM 0 HA ILE A 24 -1.907 -2.585 -20.983 1.00 20.14 H new ATOM 0 HB ILE A 24 0.571 -2.554 -20.865 1.00 52.53 H new ATOM 0 HG12 ILE A 24 1.092 -1.930 -23.651 1.00 23.23 H new ATOM 0 HG13 ILE A 24 0.297 -0.574 -22.875 1.00 23.23 H new ATOM 0 HG21 ILE A 24 1.001 -4.187 -22.657 1.00 61.21 H new ATOM 0 HG22 ILE A 24 -0.557 -4.490 -21.852 1.00 61.21 H new ATOM 0 HG23 ILE A 24 -0.519 -3.712 -23.451 1.00 61.21 H new ATOM 0 HD11 ILE A 24 2.730 -0.374 -22.710 1.00 13.52 H new ATOM 0 HD12 ILE A 24 2.009 -0.571 -21.095 1.00 13.52 H new ATOM 0 HD13 ILE A 24 2.816 -1.948 -21.883 1.00 13.52 H new ATOM 362 N CYS A 25 -0.508 -0.566 -19.726 1.00 2.54 N ATOM 363 CA CYS A 25 -0.321 0.635 -18.919 1.00 71.44 C ATOM 364 C CYS A 25 0.670 0.381 -17.787 1.00 70.42 C ATOM 365 O CYS A 25 0.723 -0.715 -17.230 1.00 4.34 O ATOM 366 CB CYS A 25 -1.660 1.102 -18.345 1.00 21.22 C ATOM 367 SG CYS A 25 -2.313 0.036 -17.020 1.00 22.13 S ATOM 0 H CYS A 25 -0.043 -1.397 -19.360 1.00 2.54 H new ATOM 0 HA CYS A 25 0.083 1.416 -19.563 1.00 71.44 H new ATOM 0 HB2 CYS A 25 -1.544 2.114 -17.958 1.00 21.22 H new ATOM 0 HB3 CYS A 25 -2.392 1.151 -19.151 1.00 21.22 H new ATOM 372 N ASN A 26 1.453 1.401 -17.453 1.00 52.42 N ATOM 373 CA ASN A 26 2.442 1.289 -16.388 1.00 4.11 C ATOM 374 C ASN A 26 2.058 2.159 -15.195 1.00 4.12 C ATOM 375 O ASN A 26 2.447 1.880 -14.061 1.00 15.21 O ATOM 376 CB ASN A 26 3.825 1.693 -16.903 1.00 63.44 C ATOM 377 CG ASN A 26 4.804 1.968 -15.778 1.00 40.12 C ATOM 378 OD1 ASN A 26 5.342 1.044 -15.168 1.00 73.11 O ATOM 379 ND2 ASN A 26 5.039 3.245 -15.498 1.00 64.33 N ATOM 0 H ASN A 26 1.422 2.315 -17.905 1.00 52.42 H new ATOM 0 HA ASN A 26 2.472 0.249 -16.062 1.00 4.11 H new ATOM 0 HB2 ASN A 26 4.219 0.900 -17.538 1.00 63.44 H new ATOM 0 HB3 ASN A 26 3.732 2.583 -17.526 1.00 63.44 H new ATOM 0 HD21 ASN A 26 5.688 3.492 -14.751 1.00 64.33 H new ATOM 0 HD22 ASN A 26 4.570 3.978 -16.030 1.00 64.33 H new ATOM 386 N GLU A 27 1.293 3.213 -15.460 1.00 2.31 N ATOM 387 CA GLU A 27 0.857 4.124 -14.408 1.00 21.24 C ATOM 388 C GLU A 27 -0.623 3.924 -14.094 1.00 22.42 C ATOM 389 O GLU A 27 -1.382 3.366 -14.887 1.00 43.31 O ATOM 390 CB GLU A 27 1.110 5.575 -14.821 1.00 4.10 C ATOM 391 CG GLU A 27 2.374 6.167 -14.221 1.00 5.12 C ATOM 392 CD GLU A 27 2.450 7.672 -14.387 1.00 52.44 C ATOM 393 OE1 GLU A 27 1.804 8.391 -13.596 1.00 24.43 O ATOM 394 OE2 GLU A 27 3.155 8.132 -15.310 1.00 51.02 O ATOM 0 H GLU A 27 0.962 3.457 -16.394 1.00 2.31 H new ATOM 0 HA GLU A 27 1.435 3.904 -13.510 1.00 21.24 H new ATOM 0 HB2 GLU A 27 1.174 5.629 -15.908 1.00 4.10 H new ATOM 0 HB3 GLU A 27 0.256 6.183 -14.522 1.00 4.10 H new ATOM 0 HG2 GLU A 27 2.418 5.920 -13.160 1.00 5.12 H new ATOM 0 HG3 GLU A 27 3.244 5.709 -14.692 1.00 5.12 H new ATOM 401 N PRO A 28 -1.044 4.388 -12.908 1.00 41.52 N ATOM 402 CA PRO A 28 -2.435 4.273 -12.461 1.00 72.54 C ATOM 403 C PRO A 28 -3.377 5.170 -13.258 1.00 24.42 C ATOM 404 O PRO A 28 -3.117 6.361 -13.430 1.00 23.55 O ATOM 405 CB PRO A 28 -2.377 4.723 -10.999 1.00 60.35 C ATOM 406 CG PRO A 28 -1.185 5.614 -10.925 1.00 34.33 C ATOM 407 CD PRO A 28 -0.194 5.064 -11.913 1.00 33.42 C ATOM 0 HA PRO A 28 -2.823 3.263 -12.595 1.00 72.54 H new ATOM 0 HB2 PRO A 28 -3.285 5.252 -10.711 1.00 60.35 H new ATOM 0 HB3 PRO A 28 -2.277 3.871 -10.326 1.00 60.35 H new ATOM 0 HG2 PRO A 28 -1.451 6.642 -11.170 1.00 34.33 H new ATOM 0 HG3 PRO A 28 -0.767 5.624 -9.918 1.00 34.33 H new ATOM 0 HD2 PRO A 28 0.403 5.855 -12.366 1.00 33.42 H new ATOM 0 HD3 PRO A 28 0.502 4.370 -11.441 1.00 33.42 H new ATOM 415 N TRP A 29 -4.470 4.591 -13.741 1.00 63.31 N ATOM 416 CA TRP A 29 -5.450 5.339 -14.520 1.00 12.15 C ATOM 417 C TRP A 29 -4.836 5.857 -15.815 1.00 70.35 C ATOM 418 O TRP A 29 -4.451 7.022 -15.907 1.00 54.14 O ATOM 419 CB TRP A 29 -5.999 6.507 -13.699 1.00 13.23 C ATOM 420 CG TRP A 29 -6.420 6.115 -12.315 1.00 33.41 C ATOM 421 CD1 TRP A 29 -6.057 6.719 -11.145 1.00 61.13 C ATOM 422 CD2 TRP A 29 -7.283 5.029 -11.957 1.00 4.20 C ATOM 423 NE1 TRP A 29 -6.641 6.074 -10.082 1.00 14.42 N ATOM 424 CE2 TRP A 29 -7.399 5.035 -10.553 1.00 41.01 C ATOM 425 CE3 TRP A 29 -7.969 4.054 -12.686 1.00 14.45 C ATOM 426 CZ2 TRP A 29 -8.173 4.103 -9.867 1.00 2.12 C ATOM 427 CZ3 TRP A 29 -8.737 3.130 -12.003 1.00 22.02 C ATOM 428 CH2 TRP A 29 -8.834 3.160 -10.605 1.00 73.13 C ATOM 0 H TRP A 29 -4.700 3.606 -13.607 1.00 63.31 H new ATOM 0 HA TRP A 29 -6.268 4.664 -14.773 1.00 12.15 H new ATOM 0 HB2 TRP A 29 -5.238 7.285 -13.633 1.00 13.23 H new ATOM 0 HB3 TRP A 29 -6.852 6.940 -14.222 1.00 13.23 H new ATOM 0 HD1 TRP A 29 -5.406 7.578 -11.067 1.00 61.13 H new ATOM 0 HE1 TRP A 29 -6.528 6.328 -9.101 1.00 14.42 H new ATOM 0 HE3 TRP A 29 -7.900 4.023 -13.763 1.00 14.45 H new ATOM 0 HZ2 TRP A 29 -8.249 4.124 -8.790 1.00 2.12 H new ATOM 0 HZ3 TRP A 29 -9.272 2.372 -12.556 1.00 22.02 H new ATOM 0 HH2 TRP A 29 -9.443 2.424 -10.101 1.00 73.13 H new ATOM 439 N GLN A 30 -4.748 4.984 -16.814 1.00 23.44 N ATOM 440 CA GLN A 30 -4.179 5.354 -18.104 1.00 53.32 C ATOM 441 C GLN A 30 -4.815 4.547 -19.231 1.00 52.11 C ATOM 442 O GLN A 30 -5.716 3.740 -18.999 1.00 51.23 O ATOM 443 CB GLN A 30 -2.665 5.140 -18.099 1.00 22.42 C ATOM 444 CG GLN A 30 -1.867 6.433 -18.079 1.00 0.41 C ATOM 445 CD GLN A 30 -0.869 6.521 -19.217 1.00 1.14 C ATOM 446 OE1 GLN A 30 -1.184 7.019 -20.298 1.00 14.45 O ATOM 447 NE2 GLN A 30 0.344 6.036 -18.979 1.00 3.31 N ATOM 0 H GLN A 30 -5.064 4.016 -16.754 1.00 23.44 H new ATOM 0 HA GLN A 30 -4.388 6.410 -18.275 1.00 53.32 H new ATOM 0 HB2 GLN A 30 -2.394 4.542 -17.229 1.00 22.42 H new ATOM 0 HB3 GLN A 30 -2.385 4.564 -18.981 1.00 22.42 H new ATOM 0 HG2 GLN A 30 -2.552 7.279 -18.135 1.00 0.41 H new ATOM 0 HG3 GLN A 30 -1.338 6.514 -17.130 1.00 0.41 H new ATOM 0 HE21 GLN A 30 0.562 5.632 -18.068 1.00 3.31 H new ATOM 0 HE22 GLN A 30 1.058 6.068 -19.707 1.00 3.31 H new ATOM 456 N CYS A 31 -4.341 4.770 -20.452 1.00 51.03 N ATOM 457 CA CYS A 31 -4.863 4.065 -21.616 1.00 72.44 C ATOM 458 C CYS A 31 -3.873 4.122 -22.776 1.00 54.14 C ATOM 459 O CYS A 31 -3.792 5.124 -23.489 1.00 33.41 O ATOM 460 CB CYS A 31 -6.203 4.666 -22.045 1.00 12.13 C ATOM 461 SG CYS A 31 -6.857 3.990 -23.605 1.00 42.31 S ATOM 0 H CYS A 31 -3.596 5.434 -20.661 1.00 51.03 H new ATOM 0 HA CYS A 31 -5.013 3.021 -21.340 1.00 72.44 H new ATOM 0 HB2 CYS A 31 -6.934 4.498 -21.254 1.00 12.13 H new ATOM 0 HB3 CYS A 31 -6.088 5.745 -22.149 1.00 12.13 H new ATOM 466 N LEU A 32 -3.123 3.042 -22.960 1.00 62.42 N ATOM 467 CA LEU A 32 -2.138 2.968 -24.034 1.00 21.31 C ATOM 468 C LEU A 32 -2.565 1.959 -25.096 1.00 3.42 C ATOM 469 O LEU A 32 -3.287 1.005 -24.806 1.00 70.04 O ATOM 470 CB LEU A 32 -0.768 2.584 -23.471 1.00 34.22 C ATOM 471 CG LEU A 32 -0.273 3.414 -22.286 1.00 71.10 C ATOM 472 CD1 LEU A 32 1.054 2.875 -21.774 1.00 74.11 C ATOM 473 CD2 LEU A 32 -0.140 4.878 -22.679 1.00 71.00 C ATOM 0 H LEU A 32 -3.178 2.205 -22.380 1.00 62.42 H new ATOM 0 HA LEU A 32 -2.070 3.951 -24.500 1.00 21.31 H new ATOM 0 HB2 LEU A 32 -0.803 1.538 -23.167 1.00 34.22 H new ATOM 0 HB3 LEU A 32 -0.034 2.659 -24.273 1.00 34.22 H new ATOM 0 HG LEU A 32 -1.006 3.339 -21.483 1.00 71.10 H new ATOM 0 HD11 LEU A 32 1.391 3.478 -20.931 1.00 74.11 H new ATOM 0 HD12 LEU A 32 0.927 1.841 -21.453 1.00 74.11 H new ATOM 0 HD13 LEU A 32 1.796 2.919 -22.571 1.00 74.11 H new ATOM 0 HD21 LEU A 32 0.213 5.454 -21.824 1.00 71.00 H new ATOM 0 HD22 LEU A 32 0.573 4.971 -23.499 1.00 71.00 H new ATOM 0 HD23 LEU A 32 -1.111 5.259 -22.997 1.00 71.00 H new ATOM 485 N CYS A 33 -2.112 2.176 -26.326 1.00 43.10 N ATOM 486 CA CYS A 33 -2.444 1.286 -27.432 1.00 14.22 C ATOM 487 C CYS A 33 -1.779 1.752 -28.724 1.00 34.01 C ATOM 488 O CYS A 33 -1.450 2.928 -28.875 1.00 33.03 O ATOM 489 CB CYS A 33 -3.961 1.219 -27.621 1.00 51.14 C ATOM 490 SG CYS A 33 -4.780 2.846 -27.649 1.00 44.31 S ATOM 0 H CYS A 33 -1.513 2.961 -26.582 1.00 43.10 H new ATOM 0 HA CYS A 33 -2.070 0.291 -27.191 1.00 14.22 H new ATOM 0 HB2 CYS A 33 -4.177 0.699 -28.554 1.00 51.14 H new ATOM 0 HB3 CYS A 33 -4.391 0.622 -26.817 1.00 51.14 H new ATOM 495 N GLU A 34 -1.586 0.821 -29.652 1.00 63.54 N ATOM 496 CA GLU A 34 -0.960 1.136 -30.931 1.00 44.00 C ATOM 497 C GLU A 34 -1.745 2.216 -31.670 1.00 32.23 C ATOM 498 O GLU A 34 -2.969 2.295 -31.560 1.00 73.42 O ATOM 499 CB GLU A 34 -0.859 -0.120 -31.799 1.00 22.34 C ATOM 500 CG GLU A 34 0.541 -0.708 -31.859 1.00 43.51 C ATOM 501 CD GLU A 34 0.600 -2.130 -31.338 1.00 61.53 C ATOM 502 OE1 GLU A 34 0.403 -2.324 -30.120 1.00 64.32 O ATOM 503 OE2 GLU A 34 0.843 -3.050 -32.148 1.00 10.42 O ATOM 0 H GLU A 34 -1.854 -0.157 -29.543 1.00 63.54 H new ATOM 0 HA GLU A 34 0.043 1.512 -30.731 1.00 44.00 H new ATOM 0 HB2 GLU A 34 -1.544 -0.874 -31.413 1.00 22.34 H new ATOM 0 HB3 GLU A 34 -1.187 0.120 -32.810 1.00 22.34 H new ATOM 0 HG2 GLU A 34 0.895 -0.688 -32.890 1.00 43.51 H new ATOM 0 HG3 GLU A 34 1.218 -0.083 -31.277 1.00 43.51 H new ATOM 510 N THR A 35 -1.032 3.048 -32.423 1.00 30.34 N ATOM 511 CA THR A 35 -1.660 4.124 -33.178 1.00 54.01 C ATOM 512 C THR A 35 -2.721 3.582 -34.130 1.00 24.43 C ATOM 513 O THR A 35 -3.685 4.271 -34.457 1.00 51.33 O ATOM 514 CB THR A 35 -0.621 4.923 -33.987 1.00 55.41 C ATOM 515 OG1 THR A 35 0.411 5.405 -33.119 1.00 35.31 O ATOM 516 CG2 THR A 35 -1.277 6.095 -34.702 1.00 14.22 C ATOM 0 H THR A 35 -0.018 2.997 -32.526 1.00 30.34 H new ATOM 0 HA THR A 35 -2.132 4.786 -32.452 1.00 54.01 H new ATOM 0 HB THR A 35 -0.186 4.259 -34.734 1.00 55.41 H new ATOM 0 HG1 THR A 35 1.068 5.910 -33.641 1.00 35.31 H new ATOM 0 HG21 THR A 35 -0.524 6.644 -35.267 1.00 14.22 H new ATOM 0 HG22 THR A 35 -2.042 5.723 -35.384 1.00 14.22 H new ATOM 0 HG23 THR A 35 -1.736 6.758 -33.969 1.00 14.22 H new ATOM 524 N ASN A 36 -2.535 2.341 -34.570 1.00 13.23 N ATOM 525 CA ASN A 36 -3.477 1.706 -35.484 1.00 70.03 C ATOM 526 C ASN A 36 -4.902 1.795 -34.946 1.00 61.13 C ATOM 527 O ASN A 36 -5.846 2.037 -35.698 1.00 41.33 O ATOM 528 CB ASN A 36 -3.095 0.241 -35.707 1.00 44.43 C ATOM 529 CG ASN A 36 -1.825 0.093 -36.524 1.00 13.21 C ATOM 530 OD1 ASN A 36 -0.872 -0.558 -36.097 1.00 22.11 O ATOM 531 ND2 ASN A 36 -1.808 0.699 -37.705 1.00 71.15 N ATOM 0 H ASN A 36 -1.741 1.756 -34.308 1.00 13.23 H new ATOM 0 HA ASN A 36 -3.433 2.235 -36.436 1.00 70.03 H new ATOM 0 HB2 ASN A 36 -2.962 -0.248 -34.742 1.00 44.43 H new ATOM 0 HB3 ASN A 36 -3.912 -0.272 -36.214 1.00 44.43 H new ATOM 0 HD21 ASN A 36 -0.981 0.635 -38.299 1.00 71.15 H new ATOM 0 HD22 ASN A 36 -2.622 1.228 -38.018 1.00 71.15 H new ATOM 538 N TRP A 37 -5.049 1.598 -33.641 1.00 63.33 N ATOM 539 CA TRP A 37 -6.359 1.656 -33.002 1.00 44.22 C ATOM 540 C TRP A 37 -7.040 2.991 -33.279 1.00 53.45 C ATOM 541 O TRP A 37 -6.381 3.984 -33.587 1.00 72.41 O ATOM 542 CB TRP A 37 -6.223 1.442 -31.494 1.00 1.22 C ATOM 543 CG TRP A 37 -5.853 0.038 -31.124 1.00 35.40 C ATOM 544 CD1 TRP A 37 -4.618 -0.537 -31.219 1.00 73.23 C ATOM 545 CD2 TRP A 37 -6.727 -0.969 -30.602 1.00 35.20 C ATOM 546 NE1 TRP A 37 -4.672 -1.841 -30.788 1.00 2.30 N ATOM 547 CE2 TRP A 37 -5.954 -2.130 -30.403 1.00 52.22 C ATOM 548 CE3 TRP A 37 -8.087 -1.003 -30.281 1.00 51.32 C ATOM 549 CZ2 TRP A 37 -6.498 -3.309 -29.900 1.00 3.43 C ATOM 550 CZ3 TRP A 37 -8.625 -2.174 -29.782 1.00 10.41 C ATOM 551 CH2 TRP A 37 -7.832 -3.313 -29.594 1.00 64.23 C ATOM 0 H TRP A 37 -4.278 1.397 -33.005 1.00 63.33 H new ATOM 0 HA TRP A 37 -6.976 0.861 -33.420 1.00 44.22 H new ATOM 0 HB2 TRP A 37 -5.467 2.124 -31.104 1.00 1.22 H new ATOM 0 HB3 TRP A 37 -7.165 1.701 -31.011 1.00 1.22 H new ATOM 0 HD1 TRP A 37 -3.730 -0.040 -31.580 1.00 73.23 H new ATOM 0 HE1 TRP A 37 -3.885 -2.489 -30.760 1.00 2.30 H new ATOM 0 HE3 TRP A 37 -8.706 -0.129 -30.421 1.00 51.32 H new ATOM 0 HZ2 TRP A 37 -5.889 -4.189 -29.756 1.00 3.43 H new ATOM 0 HZ3 TRP A 37 -9.675 -2.211 -29.533 1.00 10.41 H new ATOM 0 HH2 TRP A 37 -8.282 -4.212 -29.200 1.00 64.23 H new ATOM 562 N GLY A 38 -8.365 3.009 -33.168 1.00 53.23 N ATOM 563 CA GLY A 38 -9.114 4.229 -33.410 1.00 63.24 C ATOM 564 C GLY A 38 -10.119 4.519 -32.314 1.00 12.31 C ATOM 565 O GLY A 38 -11.221 3.971 -32.311 1.00 4.31 O ATOM 0 H GLY A 38 -8.933 2.201 -32.915 1.00 53.23 H new ATOM 0 HA2 GLY A 38 -8.421 5.066 -33.494 1.00 63.24 H new ATOM 0 HA3 GLY A 38 -9.635 4.149 -34.364 1.00 63.24 H new ATOM 569 N GLY A 39 -9.739 5.384 -31.378 1.00 21.21 N ATOM 570 CA GLY A 39 -10.626 5.730 -30.283 1.00 33.41 C ATOM 571 C GLY A 39 -9.873 6.172 -29.044 1.00 52.21 C ATOM 572 O GLY A 39 -8.731 5.769 -28.828 1.00 30.52 O ATOM 0 H GLY A 39 -8.832 5.851 -31.359 1.00 21.21 H new ATOM 0 HA2 GLY A 39 -11.296 6.528 -30.601 1.00 33.41 H new ATOM 0 HA3 GLY A 39 -11.249 4.870 -30.038 1.00 33.41 H new ATOM 576 N GLN A 40 -10.514 7.005 -28.230 1.00 43.33 N ATOM 577 CA GLN A 40 -9.895 7.505 -27.008 1.00 32.31 C ATOM 578 C GLN A 40 -9.662 6.372 -26.014 1.00 32.13 C ATOM 579 O GLN A 40 -8.665 6.361 -25.291 1.00 1.42 O ATOM 580 CB GLN A 40 -10.772 8.585 -26.372 1.00 61.11 C ATOM 581 CG GLN A 40 -12.224 8.168 -26.202 1.00 41.03 C ATOM 582 CD GLN A 40 -13.188 9.120 -26.882 1.00 42.31 C ATOM 583 OE1 GLN A 40 -14.172 9.558 -26.285 1.00 24.34 O ATOM 584 NE2 GLN A 40 -12.910 9.447 -28.139 1.00 0.32 N ATOM 0 H GLN A 40 -11.461 7.347 -28.394 1.00 43.33 H new ATOM 0 HA GLN A 40 -8.930 7.939 -27.270 1.00 32.31 H new ATOM 0 HB2 GLN A 40 -10.361 8.847 -25.397 1.00 61.11 H new ATOM 0 HB3 GLN A 40 -10.730 9.484 -26.987 1.00 61.11 H new ATOM 0 HG2 GLN A 40 -12.360 7.166 -26.610 1.00 41.03 H new ATOM 0 HG3 GLN A 40 -12.461 8.115 -25.139 1.00 41.03 H new ATOM 0 HE21 GLN A 40 -12.084 9.061 -28.596 1.00 0.32 H new ATOM 0 HE22 GLN A 40 -13.523 10.084 -28.648 1.00 0.32 H new ATOM 593 N LEU A 41 -10.588 5.420 -25.982 1.00 30.22 N ATOM 594 CA LEU A 41 -10.484 4.281 -25.075 1.00 41.44 C ATOM 595 C LEU A 41 -9.883 3.073 -25.786 1.00 20.11 C ATOM 596 O LEU A 41 -10.127 1.929 -25.402 1.00 21.43 O ATOM 597 CB LEU A 41 -11.861 3.924 -24.513 1.00 51.34 C ATOM 598 CG LEU A 41 -12.777 5.103 -24.182 1.00 71.01 C ATOM 599 CD1 LEU A 41 -14.144 4.608 -23.736 1.00 20.31 C ATOM 600 CD2 LEU A 41 -12.150 5.981 -23.109 1.00 44.13 C ATOM 0 H LEU A 41 -11.419 5.414 -26.573 1.00 30.22 H new ATOM 0 HA LEU A 41 -9.825 4.561 -24.253 1.00 41.44 H new ATOM 0 HB2 LEU A 41 -12.371 3.285 -25.234 1.00 51.34 H new ATOM 0 HB3 LEU A 41 -11.720 3.334 -23.607 1.00 51.34 H new ATOM 0 HG LEU A 41 -12.906 5.702 -25.084 1.00 71.01 H new ATOM 0 HD11 LEU A 41 -14.782 5.461 -23.505 1.00 20.31 H new ATOM 0 HD12 LEU A 41 -14.597 4.022 -24.535 1.00 20.31 H new ATOM 0 HD13 LEU A 41 -14.034 3.986 -22.848 1.00 20.31 H new ATOM 0 HD21 LEU A 41 -12.816 6.815 -22.886 1.00 44.13 H new ATOM 0 HD22 LEU A 41 -11.990 5.393 -22.205 1.00 44.13 H new ATOM 0 HD23 LEU A 41 -11.194 6.365 -23.466 1.00 44.13 H new ATOM 612 N CYS A 42 -9.094 3.334 -26.823 1.00 14.41 N ATOM 613 CA CYS A 42 -8.456 2.269 -27.587 1.00 13.22 C ATOM 614 C CYS A 42 -9.482 1.233 -28.037 1.00 51.23 C ATOM 615 O CYS A 42 -9.362 0.049 -27.724 1.00 33.32 O ATOM 616 CB CYS A 42 -7.368 1.595 -26.750 1.00 23.43 C ATOM 617 SG CYS A 42 -6.118 2.744 -26.090 1.00 21.13 S ATOM 0 H CYS A 42 -8.881 4.275 -27.154 1.00 14.41 H new ATOM 0 HA CYS A 42 -8.001 2.713 -28.473 1.00 13.22 H new ATOM 0 HB2 CYS A 42 -7.838 1.069 -25.919 1.00 23.43 H new ATOM 0 HB3 CYS A 42 -6.868 0.843 -27.361 1.00 23.43 H new ATOM 622 N ASP A 43 -10.489 1.688 -28.774 1.00 54.22 N ATOM 623 CA ASP A 43 -11.536 0.801 -29.270 1.00 1.55 C ATOM 624 C ASP A 43 -11.560 0.788 -30.795 1.00 11.42 C ATOM 625 O ASP A 43 -10.827 1.534 -31.445 1.00 14.42 O ATOM 626 CB ASP A 43 -12.899 1.235 -28.729 1.00 54.01 C ATOM 627 CG ASP A 43 -13.458 2.438 -29.464 1.00 63.20 C ATOM 628 OD1 ASP A 43 -14.011 2.254 -30.568 1.00 70.40 O ATOM 629 OD2 ASP A 43 -13.340 3.563 -28.936 1.00 14.54 O ATOM 0 H ASP A 43 -10.603 2.666 -29.041 1.00 54.22 H new ATOM 0 HA ASP A 43 -11.320 -0.208 -28.920 1.00 1.55 H new ATOM 0 HB2 ASP A 43 -13.600 0.405 -28.811 1.00 54.01 H new ATOM 0 HB3 ASP A 43 -12.807 1.471 -27.669 1.00 54.01 H new ATOM 634 N LYS A 44 -12.407 -0.065 -31.361 1.00 23.24 N ATOM 635 CA LYS A 44 -12.528 -0.177 -32.809 1.00 44.44 C ATOM 636 C LYS A 44 -13.460 0.897 -33.362 1.00 34.54 C ATOM 637 O LYS A 44 -14.655 0.907 -33.065 1.00 33.32 O ATOM 638 CB LYS A 44 -13.046 -1.564 -33.193 1.00 62.53 C ATOM 639 CG LYS A 44 -12.126 -2.696 -32.769 1.00 22.12 C ATOM 640 CD LYS A 44 -12.912 -3.927 -32.349 1.00 53.44 C ATOM 641 CE LYS A 44 -13.392 -4.719 -33.556 1.00 33.25 C ATOM 642 NZ LYS A 44 -14.789 -5.206 -33.380 1.00 2.44 N ATOM 0 H LYS A 44 -13.021 -0.690 -30.838 1.00 23.24 H new ATOM 0 HA LYS A 44 -11.539 -0.033 -33.243 1.00 44.44 H new ATOM 0 HB2 LYS A 44 -14.026 -1.715 -32.740 1.00 62.53 H new ATOM 0 HB3 LYS A 44 -13.184 -1.605 -34.273 1.00 62.53 H new ATOM 0 HG2 LYS A 44 -11.460 -2.952 -33.593 1.00 22.12 H new ATOM 0 HG3 LYS A 44 -11.498 -2.365 -31.942 1.00 22.12 H new ATOM 0 HD2 LYS A 44 -12.288 -4.562 -31.720 1.00 53.44 H new ATOM 0 HD3 LYS A 44 -13.769 -3.625 -31.746 1.00 53.44 H new ATOM 0 HE2 LYS A 44 -13.335 -4.094 -34.447 1.00 33.25 H new ATOM 0 HE3 LYS A 44 -12.729 -5.569 -33.720 1.00 33.25 H new ATOM 0 HZ1 LYS A 44 -15.079 -5.741 -34.223 1.00 2.44 H new ATOM 0 HZ2 LYS A 44 -14.839 -5.823 -32.545 1.00 2.44 H new ATOM 0 HZ3 LYS A 44 -15.426 -4.394 -33.249 1.00 2.44 H new TER 656 LYS A 44