USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 279 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 29 TYR OH : rot 30:sc= 0.72 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 165:sc= 1.11 (180deg=0) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -0.918 K(o=-0.33,f=-2.9) USER MOD Set 2.2: A 40 TYR OH : rot 89:sc= 0.589 USER MOD Set 3.1: A 1 GLY N :NH3+ -172:sc= 1.23 (180deg=1.17) USER MOD Set 3.2: A 5 ASN : amide:sc= 0.206 X(o=1.4,f=0.94) USER MOD Single : A 9 ASN : amide:sc= -0.0181 K(o=-0.018,f=-0.8) USER MOD Single : A 17 ASN : amide:sc= -2.06! C(o=-2.1!,f=-2.3!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= -0.0551 (180deg=-0.306) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.0787 (180deg=-0.469) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.527 -2.433 5.931 1.00 2.06 N ATOM 2 CA GLY A 1 5.187 -2.297 6.552 1.00 1.45 C ATOM 3 C GLY A 1 4.213 -3.337 6.039 1.00 1.17 C ATOM 4 O GLY A 1 4.453 -4.537 6.170 1.00 1.78 O ATOM 0 H1 GLY A 1 7.196 -1.794 6.406 1.00 2.06 H new ATOM 0 H2 GLY A 1 6.857 -3.414 6.029 1.00 2.06 H new ATOM 0 H3 GLY A 1 6.469 -2.186 4.922 1.00 2.06 H new ATOM 0 HA2 GLY A 1 5.278 -2.389 7.634 1.00 1.45 H new ATOM 0 HA3 GLY A 1 4.793 -1.301 6.349 1.00 1.45 H new ATOM 10 N PHE A 2 3.121 -2.877 5.445 1.00 0.87 N ATOM 11 CA PHE A 2 2.100 -3.757 4.901 1.00 0.62 C ATOM 12 C PHE A 2 2.516 -4.236 3.518 1.00 0.61 C ATOM 13 O PHE A 2 1.918 -3.875 2.505 1.00 1.03 O ATOM 14 CB PHE A 2 0.749 -3.040 4.829 1.00 0.60 C ATOM 15 CG PHE A 2 0.279 -2.512 6.154 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.070 -3.378 7.176 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.180 -1.148 6.374 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.508 -2.895 8.394 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.257 -0.658 7.588 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.581 -1.538 8.611 1.00 1.06 C ATOM 0 H PHE A 2 2.919 -1.884 5.327 1.00 0.87 H new ATOM 0 HA PHE A 2 1.994 -4.618 5.561 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.823 -2.213 4.123 1.00 0.60 H new ATOM 0 HB3 PHE A 2 0.002 -3.729 4.436 1.00 0.60 H new ATOM 0 HD1 PHE A 2 0.001 -4.444 7.019 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.448 -0.460 5.586 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.793 -3.583 9.176 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.347 0.407 7.741 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.889 -1.159 9.574 1.00 1.06 H new ATOM 30 N GLY A 3 3.573 -5.027 3.495 1.00 0.70 N ATOM 31 CA GLY A 3 4.135 -5.508 2.254 1.00 0.68 C ATOM 32 C GLY A 3 5.119 -4.518 1.682 1.00 0.62 C ATOM 33 O GLY A 3 6.242 -4.869 1.328 1.00 0.93 O ATOM 0 H GLY A 3 4.060 -5.350 4.331 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.632 -6.463 2.423 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.336 -5.687 1.535 1.00 0.68 H new ATOM 37 N CYS A 4 4.692 -3.271 1.611 1.00 0.67 N ATOM 38 CA CYS A 4 5.528 -2.201 1.105 1.00 0.67 C ATOM 39 C CYS A 4 6.653 -1.904 2.088 1.00 0.63 C ATOM 40 O CYS A 4 6.409 -1.703 3.281 1.00 0.99 O ATOM 41 CB CYS A 4 4.689 -0.946 0.872 1.00 0.92 C ATOM 42 SG CYS A 4 5.589 0.412 0.063 1.00 1.42 S ATOM 0 H CYS A 4 3.761 -2.973 1.901 1.00 0.67 H new ATOM 0 HA CYS A 4 5.965 -2.514 0.157 1.00 0.67 H new ATOM 0 HB2 CYS A 4 3.825 -1.208 0.262 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.308 -0.594 1.831 1.00 0.92 H new ATOM 47 N ASN A 5 7.883 -1.904 1.593 1.00 0.63 N ATOM 48 CA ASN A 5 9.043 -1.625 2.431 1.00 0.68 C ATOM 49 C ASN A 5 10.003 -0.682 1.722 1.00 0.67 C ATOM 50 O ASN A 5 11.222 -0.790 1.865 1.00 0.87 O ATOM 51 CB ASN A 5 9.767 -2.922 2.815 1.00 0.85 C ATOM 52 CG ASN A 5 9.014 -3.730 3.858 1.00 1.03 C ATOM 53 OD1 ASN A 5 9.181 -3.525 5.060 1.00 1.57 O ATOM 54 ND2 ASN A 5 8.184 -4.659 3.410 1.00 0.92 N ATOM 0 H ASN A 5 8.104 -2.094 0.616 1.00 0.63 H new ATOM 0 HA ASN A 5 8.688 -1.144 3.343 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.909 -3.532 1.923 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.759 -2.680 3.196 1.00 0.85 H new ATOM 0 HD21 ASN A 5 7.657 -5.233 4.069 1.00 0.92 H new ATOM 0 HD22 ASN A 5 8.071 -4.801 2.406 1.00 0.92 H new ATOM 61 N GLY A 6 9.445 0.237 0.950 1.00 0.64 N ATOM 62 CA GLY A 6 10.256 1.218 0.263 1.00 0.77 C ATOM 63 C GLY A 6 10.109 1.140 -1.239 1.00 0.55 C ATOM 64 O GLY A 6 9.520 0.193 -1.750 1.00 0.55 O ATOM 0 H GLY A 6 8.442 0.321 0.787 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.977 2.216 0.601 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.302 1.071 0.531 1.00 0.77 H new ATOM 68 N PRO A 7 10.657 2.125 -1.967 1.00 0.72 N ATOM 69 CA PRO A 7 10.564 2.192 -3.430 1.00 0.81 C ATOM 70 C PRO A 7 11.074 0.920 -4.091 1.00 0.78 C ATOM 71 O PRO A 7 10.531 0.454 -5.092 1.00 0.97 O ATOM 72 CB PRO A 7 11.478 3.353 -3.816 1.00 1.07 C ATOM 73 CG PRO A 7 11.724 4.135 -2.570 1.00 1.06 C ATOM 74 CD PRO A 7 11.413 3.250 -1.399 1.00 1.03 C ATOM 0 HA PRO A 7 9.530 2.318 -3.751 1.00 0.81 H new ATOM 0 HB2 PRO A 7 12.415 2.986 -4.234 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.011 3.976 -4.579 1.00 1.07 H new ATOM 0 HG2 PRO A 7 12.760 4.471 -2.529 1.00 1.06 H new ATOM 0 HG3 PRO A 7 11.098 5.027 -2.550 1.00 1.06 H new ATOM 0 HD2 PRO A 7 12.325 2.907 -0.910 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.828 3.780 -0.647 1.00 1.03 H new ATOM 82 N TRP A 8 12.128 0.373 -3.510 1.00 0.77 N ATOM 83 CA TRP A 8 12.777 -0.829 -4.022 1.00 0.98 C ATOM 84 C TRP A 8 11.843 -2.032 -3.941 1.00 0.88 C ATOM 85 O TRP A 8 11.949 -2.972 -4.728 1.00 1.10 O ATOM 86 CB TRP A 8 14.047 -1.117 -3.221 1.00 1.25 C ATOM 87 CG TRP A 8 14.490 0.038 -2.378 1.00 1.34 C ATOM 88 CD1 TRP A 8 14.071 0.328 -1.113 1.00 1.33 C ATOM 89 CD2 TRP A 8 15.423 1.061 -2.738 1.00 2.11 C ATOM 90 NE1 TRP A 8 14.683 1.470 -0.664 1.00 1.96 N ATOM 91 CE2 TRP A 8 15.522 1.936 -1.641 1.00 2.56 C ATOM 92 CE3 TRP A 8 16.186 1.320 -3.879 1.00 2.70 C ATOM 93 CZ2 TRP A 8 16.353 3.054 -1.654 1.00 3.57 C ATOM 94 CZ3 TRP A 8 17.011 2.429 -3.889 1.00 3.69 C ATOM 95 CH2 TRP A 8 17.090 3.282 -2.783 1.00 4.12 C ATOM 0 H TRP A 8 12.562 0.749 -2.667 1.00 0.77 H new ATOM 0 HA TRP A 8 13.032 -0.656 -5.068 1.00 0.98 H new ATOM 0 HB2 TRP A 8 13.875 -1.981 -2.579 1.00 1.25 H new ATOM 0 HB3 TRP A 8 14.849 -1.385 -3.909 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.361 -0.257 -0.547 1.00 1.33 H new ATOM 0 HE1 TRP A 8 14.537 1.902 0.249 1.00 1.96 H new ATOM 0 HE3 TRP A 8 16.132 0.666 -4.737 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 16.413 3.717 -0.803 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 17.605 2.641 -4.766 1.00 3.69 H new ATOM 0 HH2 TRP A 8 17.747 4.138 -2.822 1.00 4.12 H new ATOM 106 N ASN A 9 10.924 -1.994 -2.989 1.00 0.66 N ATOM 107 CA ASN A 9 10.009 -3.098 -2.770 1.00 0.70 C ATOM 108 C ASN A 9 8.613 -2.565 -2.466 1.00 0.61 C ATOM 109 O ASN A 9 8.110 -2.684 -1.343 1.00 0.83 O ATOM 110 CB ASN A 9 10.508 -3.983 -1.622 1.00 0.88 C ATOM 111 CG ASN A 9 9.707 -5.267 -1.489 1.00 1.11 C ATOM 112 OD1 ASN A 9 9.226 -5.819 -2.481 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.576 -5.764 -0.269 1.00 1.30 N ATOM 0 H ASN A 9 10.794 -1.206 -2.354 1.00 0.66 H new ATOM 0 HA ASN A 9 9.963 -3.704 -3.675 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.557 -4.228 -1.786 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.453 -3.425 -0.687 1.00 0.88 H new ATOM 0 HD21 ASN A 9 9.062 -6.633 -0.125 1.00 1.30 H new ATOM 0 HD22 ASN A 9 9.989 -5.278 0.527 1.00 1.30 H new ATOM 120 N GLU A 10 8.006 -1.944 -3.468 1.00 0.63 N ATOM 121 CA GLU A 10 6.672 -1.383 -3.322 1.00 0.64 C ATOM 122 C GLU A 10 5.619 -2.447 -3.577 1.00 0.55 C ATOM 123 O GLU A 10 5.072 -2.528 -4.677 1.00 1.21 O ATOM 124 CB GLU A 10 6.457 -0.222 -4.298 1.00 0.89 C ATOM 125 CG GLU A 10 7.390 0.957 -4.088 1.00 0.69 C ATOM 126 CD GLU A 10 7.163 2.057 -5.104 1.00 1.11 C ATOM 127 OE1 GLU A 10 7.917 2.115 -6.102 1.00 1.62 O ATOM 128 OE2 GLU A 10 6.226 2.862 -4.924 1.00 1.55 O ATOM 0 H GLU A 10 8.418 -1.816 -4.392 1.00 0.63 H new ATOM 0 HA GLU A 10 6.578 -1.013 -2.301 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.582 -0.591 -5.316 1.00 0.89 H new ATOM 0 HB3 GLU A 10 5.428 0.125 -4.209 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.246 1.357 -3.084 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.423 0.616 -4.150 1.00 0.69 H new ATOM 135 N ASP A 11 5.352 -3.275 -2.574 1.00 0.55 N ATOM 136 CA ASP A 11 4.294 -4.273 -2.676 1.00 0.50 C ATOM 137 C ASP A 11 2.935 -3.599 -2.773 1.00 0.53 C ATOM 138 O ASP A 11 2.277 -3.331 -1.763 1.00 1.03 O ATOM 139 CB ASP A 11 4.321 -5.235 -1.491 1.00 0.65 C ATOM 140 CG ASP A 11 5.077 -6.509 -1.797 1.00 1.13 C ATOM 141 OD1 ASP A 11 6.186 -6.686 -1.253 1.00 1.78 O ATOM 142 OD2 ASP A 11 4.579 -7.332 -2.586 1.00 1.49 O ATOM 0 H ASP A 11 5.851 -3.276 -1.684 1.00 0.55 H new ATOM 0 HA ASP A 11 4.469 -4.850 -3.584 1.00 0.50 H new ATOM 0 HB2 ASP A 11 4.781 -4.740 -0.636 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.299 -5.483 -1.205 1.00 0.65 H new ATOM 147 N ASP A 12 2.527 -3.332 -4.005 1.00 0.60 N ATOM 148 CA ASP A 12 1.309 -2.586 -4.276 1.00 0.64 C ATOM 149 C ASP A 12 0.077 -3.385 -3.888 1.00 0.51 C ATOM 150 O ASP A 12 -0.881 -2.833 -3.355 1.00 0.51 O ATOM 151 CB ASP A 12 1.241 -2.209 -5.757 1.00 0.85 C ATOM 152 CG ASP A 12 0.048 -1.333 -6.080 1.00 1.58 C ATOM 153 OD1 ASP A 12 -0.982 -1.864 -6.553 1.00 2.40 O ATOM 154 OD2 ASP A 12 0.133 -0.107 -5.866 1.00 1.76 O ATOM 0 H ASP A 12 3.030 -3.626 -4.842 1.00 0.60 H new ATOM 0 HA ASP A 12 1.329 -1.678 -3.673 1.00 0.64 H new ATOM 0 HB2 ASP A 12 2.156 -1.688 -6.038 1.00 0.85 H new ATOM 0 HB3 ASP A 12 1.194 -3.117 -6.358 1.00 0.85 H new ATOM 159 N LEU A 13 0.114 -4.688 -4.130 1.00 0.47 N ATOM 160 CA LEU A 13 -1.039 -5.532 -3.889 1.00 0.44 C ATOM 161 C LEU A 13 -1.249 -5.722 -2.395 1.00 0.34 C ATOM 162 O LEU A 13 -2.374 -5.702 -1.920 1.00 0.31 O ATOM 163 CB LEU A 13 -0.846 -6.883 -4.566 1.00 0.52 C ATOM 164 CG LEU A 13 -2.080 -7.452 -5.286 1.00 0.68 C ATOM 165 CD1 LEU A 13 -3.270 -7.545 -4.353 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.432 -6.606 -6.498 1.00 0.98 C ATOM 0 H LEU A 13 0.931 -5.180 -4.493 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.922 -5.049 -4.308 1.00 0.44 H new ATOM 0 HB2 LEU A 13 -0.036 -6.793 -5.289 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.524 -7.603 -3.814 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.830 -8.459 -5.619 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -4.125 -7.951 -4.893 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -3.026 -8.199 -3.516 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.516 -6.552 -3.977 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -3.308 -7.026 -6.993 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.649 -5.586 -6.179 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.592 -6.598 -7.192 1.00 0.98 H new ATOM 178 N ARG A 14 -0.160 -5.904 -1.663 1.00 0.35 N ATOM 179 CA ARG A 14 -0.227 -6.011 -0.203 1.00 0.36 C ATOM 180 C ARG A 14 -0.930 -4.797 0.395 1.00 0.33 C ATOM 181 O ARG A 14 -1.899 -4.936 1.144 1.00 0.37 O ATOM 182 CB ARG A 14 1.175 -6.138 0.395 1.00 0.46 C ATOM 183 CG ARG A 14 1.866 -7.454 0.073 1.00 0.77 C ATOM 184 CD ARG A 14 1.244 -8.604 0.841 1.00 1.03 C ATOM 185 NE ARG A 14 1.412 -8.445 2.285 1.00 1.93 N ATOM 186 CZ ARG A 14 0.559 -8.909 3.197 1.00 2.94 C ATOM 187 NH1 ARG A 14 -0.525 -9.582 2.823 1.00 3.20 N ATOM 188 NH2 ARG A 14 0.795 -8.706 4.486 1.00 4.04 N ATOM 0 H ARG A 14 0.781 -5.981 -2.049 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.798 -6.907 0.040 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.791 -5.317 0.029 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.109 -6.029 1.478 1.00 0.46 H new ATOM 0 HG2 ARG A 14 1.799 -7.650 -0.997 1.00 0.77 H new ATOM 0 HG3 ARG A 14 2.926 -7.381 0.318 1.00 0.77 H new ATOM 0 HD2 ARG A 14 0.182 -8.668 0.603 1.00 1.03 H new ATOM 0 HD3 ARG A 14 1.699 -9.542 0.523 1.00 1.03 H new ATOM 0 HE ARG A 14 2.237 -7.945 2.616 1.00 1.93 H new ATOM 0 HH11 ARG A 14 -0.707 -9.746 1.833 1.00 3.20 H new ATOM 0 HH12 ARG A 14 -1.174 -9.935 3.526 1.00 3.20 H new ATOM 0 HH21 ARG A 14 1.628 -8.195 4.778 1.00 4.04 H new ATOM 0 HH22 ARG A 14 0.143 -9.060 5.186 1.00 4.04 H new ATOM 202 N CYS A 15 -0.437 -3.615 0.056 1.00 0.34 N ATOM 203 CA CYS A 15 -1.053 -2.365 0.497 1.00 0.37 C ATOM 204 C CYS A 15 -2.492 -2.268 -0.023 1.00 0.27 C ATOM 205 O CYS A 15 -3.407 -1.884 0.710 1.00 0.28 O ATOM 206 CB CYS A 15 -0.223 -1.168 0.016 1.00 0.50 C ATOM 207 SG CYS A 15 -0.815 0.453 0.605 1.00 1.47 S ATOM 0 H CYS A 15 0.392 -3.492 -0.526 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.080 -2.352 1.587 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.808 -1.304 0.342 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.215 -1.163 -1.074 1.00 0.50 H new ATOM 212 N HIS A 16 -2.683 -2.647 -1.287 1.00 0.26 N ATOM 213 CA HIS A 16 -4.005 -2.665 -1.910 1.00 0.25 C ATOM 214 C HIS A 16 -4.961 -3.553 -1.114 1.00 0.23 C ATOM 215 O HIS A 16 -6.083 -3.155 -0.813 1.00 0.26 O ATOM 216 CB HIS A 16 -3.885 -3.169 -3.357 1.00 0.33 C ATOM 217 CG HIS A 16 -5.133 -3.040 -4.184 1.00 0.45 C ATOM 218 ND1 HIS A 16 -5.472 -1.892 -4.872 1.00 0.67 N ATOM 219 CD2 HIS A 16 -6.112 -3.934 -4.451 1.00 0.55 C ATOM 220 CE1 HIS A 16 -6.607 -2.087 -5.516 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.015 -3.315 -5.277 1.00 0.75 N ATOM 0 H HIS A 16 -1.929 -2.949 -1.904 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.408 -1.652 -1.916 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.083 -2.621 -3.851 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.589 -4.218 -3.336 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -6.172 -4.947 -4.082 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -7.115 -1.362 -6.134 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.866 -3.738 -5.647 1.00 0.75 H new ATOM 230 N ASN A 17 -4.493 -4.747 -0.770 1.00 0.26 N ATOM 231 CA ASN A 17 -5.270 -5.708 0.005 1.00 0.34 C ATOM 232 C ASN A 17 -5.583 -5.164 1.392 1.00 0.34 C ATOM 233 O ASN A 17 -6.701 -5.309 1.889 1.00 0.42 O ATOM 234 CB ASN A 17 -4.504 -7.033 0.117 1.00 0.43 C ATOM 235 CG ASN A 17 -4.584 -7.862 -1.152 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.549 -7.766 -1.911 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.579 -8.695 -1.386 1.00 0.58 N ATOM 0 H ASN A 17 -3.561 -5.077 -1.021 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.214 -5.882 -0.512 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.459 -6.826 0.346 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.904 -7.611 0.950 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.588 -9.284 -2.218 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.797 -8.746 -0.734 1.00 0.58 H new ATOM 244 N HIS A 18 -4.593 -4.522 2.001 1.00 0.32 N ATOM 245 CA HIS A 18 -4.754 -3.925 3.321 1.00 0.37 C ATOM 246 C HIS A 18 -5.860 -2.876 3.309 1.00 0.34 C ATOM 247 O HIS A 18 -6.703 -2.837 4.204 1.00 0.44 O ATOM 248 CB HIS A 18 -3.430 -3.301 3.788 1.00 0.42 C ATOM 249 CG HIS A 18 -3.548 -2.444 5.013 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.776 -2.948 6.277 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.479 -1.103 5.152 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.845 -1.947 7.138 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.666 -0.818 6.481 1.00 0.71 N ATOM 0 H HIS A 18 -3.664 -4.401 1.598 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.037 -4.711 4.021 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.715 -4.100 3.986 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.019 -2.700 2.977 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.308 -0.386 4.362 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.019 -2.039 8.200 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.666 0.115 6.893 1.00 0.71 H new ATOM 262 N CYS A 19 -5.859 -2.037 2.290 1.00 0.25 N ATOM 263 CA CYS A 19 -6.826 -0.958 2.199 1.00 0.25 C ATOM 264 C CYS A 19 -8.186 -1.459 1.725 1.00 0.21 C ATOM 265 O CYS A 19 -9.207 -0.846 2.017 1.00 0.28 O ATOM 266 CB CYS A 19 -6.303 0.140 1.286 1.00 0.33 C ATOM 267 SG CYS A 19 -4.753 0.893 1.874 1.00 0.56 S ATOM 0 H CYS A 19 -5.199 -2.082 1.513 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.965 -0.546 3.198 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.143 -0.272 0.290 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.062 0.916 1.192 1.00 0.33 H new ATOM 272 N LYS A 20 -8.204 -2.575 1.002 1.00 0.29 N ATOM 273 CA LYS A 20 -9.467 -3.207 0.627 1.00 0.44 C ATOM 274 C LYS A 20 -10.173 -3.733 1.865 1.00 0.48 C ATOM 275 O LYS A 20 -11.403 -3.746 1.935 1.00 0.60 O ATOM 276 CB LYS A 20 -9.251 -4.348 -0.366 1.00 0.67 C ATOM 277 CG LYS A 20 -8.942 -3.883 -1.778 1.00 0.82 C ATOM 278 CD LYS A 20 -8.797 -5.049 -2.739 1.00 1.10 C ATOM 279 CE LYS A 20 -10.103 -5.806 -2.902 1.00 1.58 C ATOM 280 NZ LYS A 20 -10.005 -6.885 -3.921 1.00 2.10 N ATOM 0 H LYS A 20 -7.370 -3.057 0.667 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.086 -2.451 0.144 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -8.432 -4.974 -0.013 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -10.144 -4.973 -0.387 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -9.737 -3.223 -2.125 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -8.022 -3.299 -1.775 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -8.465 -4.682 -3.710 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.026 -5.728 -2.375 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -10.392 -6.239 -1.944 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -10.891 -5.109 -3.188 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -10.920 -7.374 -3.998 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.755 -6.471 -4.842 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -9.272 -7.565 -3.637 1.00 2.10 H new ATOM 294 N SER A 21 -9.382 -4.162 2.840 1.00 0.48 N ATOM 295 CA SER A 21 -9.908 -4.644 4.105 1.00 0.62 C ATOM 296 C SER A 21 -10.571 -3.500 4.870 1.00 0.57 C ATOM 297 O SER A 21 -11.492 -3.714 5.657 1.00 0.76 O ATOM 298 CB SER A 21 -8.780 -5.265 4.933 1.00 0.77 C ATOM 299 OG SER A 21 -9.273 -5.903 6.100 1.00 1.53 O ATOM 0 H SER A 21 -8.364 -4.185 2.775 1.00 0.48 H new ATOM 0 HA SER A 21 -10.661 -5.408 3.912 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.238 -5.989 4.324 1.00 0.77 H new ATOM 0 HB3 SER A 21 -8.068 -4.490 5.216 1.00 0.77 H new ATOM 0 HG SER A 21 -8.525 -6.289 6.602 1.00 1.53 H new ATOM 305 N ILE A 22 -10.105 -2.283 4.620 1.00 0.42 N ATOM 306 CA ILE A 22 -10.669 -1.104 5.253 1.00 0.45 C ATOM 307 C ILE A 22 -11.861 -0.601 4.451 1.00 0.38 C ATOM 308 O ILE A 22 -11.705 -0.119 3.327 1.00 0.37 O ATOM 309 CB ILE A 22 -9.632 0.031 5.374 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.346 -0.481 6.027 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.213 1.190 6.176 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.254 0.564 6.108 1.00 0.68 C ATOM 0 H ILE A 22 -9.335 -2.089 3.980 1.00 0.42 H new ATOM 0 HA ILE A 22 -10.984 -1.393 6.256 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.388 0.386 4.373 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.574 -0.836 7.032 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -7.977 -1.338 5.463 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.472 1.985 6.255 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.102 1.571 5.673 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.481 0.844 7.174 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.372 0.133 6.582 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -6.998 0.902 5.104 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.604 1.411 6.697 1.00 0.68 H new ATOM 324 N LYS A 23 -13.049 -0.726 5.023 1.00 0.45 N ATOM 325 CA LYS A 23 -14.265 -0.294 4.360 1.00 0.46 C ATOM 326 C LYS A 23 -14.196 1.192 4.041 1.00 0.50 C ATOM 327 O LYS A 23 -13.790 1.998 4.879 1.00 0.60 O ATOM 328 CB LYS A 23 -15.475 -0.582 5.239 1.00 0.59 C ATOM 329 CG LYS A 23 -16.790 -0.516 4.491 1.00 0.77 C ATOM 330 CD LYS A 23 -17.959 -0.951 5.360 1.00 0.92 C ATOM 331 CE LYS A 23 -17.868 -2.424 5.735 1.00 1.64 C ATOM 332 NZ LYS A 23 -17.862 -3.306 4.535 1.00 2.51 N ATOM 0 H LYS A 23 -13.195 -1.126 5.950 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.366 -0.848 3.427 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.366 -1.572 5.681 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.497 0.134 6.061 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.958 0.502 4.140 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.738 -1.153 3.608 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.983 -0.346 6.266 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.894 -0.768 4.830 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -16.961 -2.595 6.315 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -18.710 -2.688 6.375 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.054 -4.286 4.824 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -18.596 -2.991 3.869 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -16.931 -3.257 4.073 1.00 2.51 H new ATOM 346 N GLY A 24 -14.596 1.537 2.830 1.00 0.50 N ATOM 347 CA GLY A 24 -14.506 2.906 2.372 1.00 0.59 C ATOM 348 C GLY A 24 -13.469 3.061 1.282 1.00 0.57 C ATOM 349 O GLY A 24 -13.649 3.842 0.347 1.00 0.79 O ATOM 0 H GLY A 24 -14.986 0.886 2.148 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.478 3.230 1.999 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.253 3.555 3.210 1.00 0.59 H new ATOM 353 N TYR A 25 -12.389 2.303 1.396 1.00 0.44 N ATOM 354 CA TYR A 25 -11.314 2.349 0.418 1.00 0.41 C ATOM 355 C TYR A 25 -11.389 1.140 -0.505 1.00 0.43 C ATOM 356 O TYR A 25 -12.037 0.143 -0.178 1.00 0.49 O ATOM 357 CB TYR A 25 -9.955 2.380 1.119 1.00 0.39 C ATOM 358 CG TYR A 25 -9.765 3.559 2.046 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.716 3.385 3.422 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.652 4.849 1.545 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.560 4.459 4.274 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.493 5.931 2.390 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.384 5.725 3.747 1.00 0.66 C ATOM 364 OH TYR A 25 -9.294 6.803 4.601 1.00 0.77 O ATOM 0 H TYR A 25 -12.234 1.646 2.160 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.427 3.257 -0.174 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.831 1.459 1.689 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.169 2.395 0.364 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.802 2.390 3.834 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.689 5.009 0.478 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.575 4.312 5.344 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.454 6.933 1.988 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.171 7.624 4.080 1.00 0.77 H new ATOM 374 N LYS A 26 -10.735 1.226 -1.654 1.00 0.48 N ATOM 375 CA LYS A 26 -10.728 0.120 -2.604 1.00 0.56 C ATOM 376 C LYS A 26 -9.305 -0.295 -2.958 1.00 0.50 C ATOM 377 O LYS A 26 -9.095 -1.153 -3.816 1.00 0.63 O ATOM 378 CB LYS A 26 -11.511 0.464 -3.881 1.00 0.74 C ATOM 379 CG LYS A 26 -11.095 1.761 -4.559 1.00 0.77 C ATOM 380 CD LYS A 26 -11.870 2.952 -4.021 1.00 1.50 C ATOM 381 CE LYS A 26 -11.521 4.230 -4.768 1.00 1.98 C ATOM 382 NZ LYS A 26 -11.777 4.112 -6.228 1.00 2.51 N ATOM 0 H LYS A 26 -10.205 2.045 -1.951 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.224 -0.720 -2.117 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.395 -0.354 -4.592 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.571 0.524 -3.634 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.028 1.924 -4.409 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.256 1.678 -5.634 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -12.939 2.760 -4.107 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.653 3.079 -2.960 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -12.105 5.057 -4.364 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -10.471 4.471 -4.603 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -11.790 5.060 -6.656 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -11.025 3.544 -6.667 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -12.696 3.650 -6.383 1.00 2.51 H new ATOM 396 N GLY A 27 -8.329 0.313 -2.303 1.00 0.50 N ATOM 397 CA GLY A 27 -6.949 -0.054 -2.536 1.00 0.56 C ATOM 398 C GLY A 27 -5.983 0.925 -1.911 1.00 0.36 C ATOM 399 O GLY A 27 -6.402 1.887 -1.271 1.00 0.32 O ATOM 0 H GLY A 27 -8.467 1.053 -1.615 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.767 -1.050 -2.132 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.766 -0.107 -3.609 1.00 0.56 H new ATOM 403 N GLY A 28 -4.694 0.686 -2.102 1.00 0.38 N ATOM 404 CA GLY A 28 -3.686 1.546 -1.521 1.00 0.38 C ATOM 405 C GLY A 28 -2.367 1.453 -2.256 1.00 0.44 C ATOM 406 O GLY A 28 -2.161 0.529 -3.045 1.00 0.63 O ATOM 0 H GLY A 28 -4.328 -0.092 -2.651 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.037 2.578 -1.537 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.538 1.275 -0.476 1.00 0.38 H new ATOM 410 N TYR A 29 -1.477 2.404 -2.002 1.00 0.39 N ATOM 411 CA TYR A 29 -0.171 2.422 -2.646 1.00 0.44 C ATOM 412 C TYR A 29 0.878 3.041 -1.727 1.00 0.39 C ATOM 413 O TYR A 29 0.545 3.658 -0.711 1.00 0.42 O ATOM 414 CB TYR A 29 -0.227 3.182 -3.983 1.00 0.54 C ATOM 415 CG TYR A 29 -0.784 4.592 -3.902 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.015 4.918 -4.460 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.081 5.594 -3.244 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.525 6.198 -4.366 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.585 6.877 -3.148 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.802 7.179 -3.795 1.00 0.88 C ATOM 421 OH TYR A 29 -2.315 8.449 -3.610 1.00 1.08 O ATOM 0 H TYR A 29 -1.637 3.174 -1.353 1.00 0.39 H new ATOM 0 HA TYR A 29 0.115 1.390 -2.850 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.780 3.229 -4.398 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -0.834 2.608 -4.684 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.582 4.157 -4.976 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.877 5.366 -2.800 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.510 6.413 -4.753 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -0.057 7.635 -2.588 1.00 0.98 H new ATOM 0 HH TYR A 29 -3.285 8.395 -3.485 1.00 1.08 H new ATOM 431 N CYS A 30 2.141 2.873 -2.096 1.00 0.40 N ATOM 432 CA CYS A 30 3.253 3.393 -1.313 1.00 0.40 C ATOM 433 C CYS A 30 3.418 4.892 -1.541 1.00 0.43 C ATOM 434 O CYS A 30 4.019 5.326 -2.527 1.00 0.55 O ATOM 435 CB CYS A 30 4.544 2.660 -1.680 1.00 0.52 C ATOM 436 SG CYS A 30 4.428 0.847 -1.541 1.00 1.10 S ATOM 0 H CYS A 30 2.422 2.376 -2.941 1.00 0.40 H new ATOM 0 HA CYS A 30 3.038 3.226 -0.257 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.820 2.919 -2.702 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.347 3.014 -1.034 1.00 0.52 H new ATOM 441 N ALA A 31 2.873 5.676 -0.625 1.00 0.44 N ATOM 442 CA ALA A 31 2.925 7.125 -0.713 1.00 0.60 C ATOM 443 C ALA A 31 4.020 7.682 0.188 1.00 0.80 C ATOM 444 O ALA A 31 4.773 6.921 0.804 1.00 1.49 O ATOM 445 CB ALA A 31 1.577 7.718 -0.333 1.00 0.62 C ATOM 0 H ALA A 31 2.383 5.326 0.199 1.00 0.44 H new ATOM 0 HA ALA A 31 3.157 7.401 -1.742 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.625 8.805 -0.402 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.811 7.345 -1.013 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.328 7.430 0.688 1.00 0.62 H new ATOM 451 N LYS A 32 4.100 9.012 0.254 1.00 0.79 N ATOM 452 CA LYS A 32 5.060 9.704 1.106 1.00 0.93 C ATOM 453 C LYS A 32 6.490 9.250 0.818 1.00 1.00 C ATOM 454 O LYS A 32 7.232 8.869 1.724 1.00 1.29 O ATOM 455 CB LYS A 32 4.708 9.471 2.575 1.00 1.00 C ATOM 456 CG LYS A 32 3.401 10.123 3.011 1.00 1.15 C ATOM 457 CD LYS A 32 3.497 11.643 3.035 1.00 1.55 C ATOM 458 CE LYS A 32 4.487 12.126 4.084 1.00 1.93 C ATOM 459 NZ LYS A 32 4.556 13.607 4.143 1.00 2.35 N ATOM 0 H LYS A 32 3.499 9.637 -0.283 1.00 0.79 H new ATOM 0 HA LYS A 32 5.005 10.771 0.889 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.645 8.398 2.757 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.518 9.853 3.197 1.00 1.00 H new ATOM 0 HG2 LYS A 32 2.603 9.822 2.333 1.00 1.15 H new ATOM 0 HG3 LYS A 32 3.130 9.762 4.003 1.00 1.15 H new ATOM 0 HD2 LYS A 32 3.802 12.004 2.053 1.00 1.55 H new ATOM 0 HD3 LYS A 32 2.514 12.067 3.240 1.00 1.55 H new ATOM 0 HE2 LYS A 32 4.199 11.737 5.061 1.00 1.93 H new ATOM 0 HE3 LYS A 32 5.476 11.726 3.861 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 5.242 13.894 4.870 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 4.856 13.978 3.219 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 3.619 13.989 4.381 1.00 2.35 H new ATOM 473 N GLY A 33 6.859 9.275 -0.455 1.00 1.08 N ATOM 474 CA GLY A 33 8.197 8.888 -0.851 1.00 1.17 C ATOM 475 C GLY A 33 8.282 7.423 -1.220 1.00 1.02 C ATOM 476 O GLY A 33 9.364 6.909 -1.512 1.00 1.14 O ATOM 0 H GLY A 33 6.252 9.558 -1.224 1.00 1.08 H new ATOM 0 HA2 GLY A 33 8.512 9.494 -1.700 1.00 1.17 H new ATOM 0 HA3 GLY A 33 8.890 9.097 -0.036 1.00 1.17 H new ATOM 480 N GLY A 34 7.138 6.754 -1.215 1.00 0.87 N ATOM 481 CA GLY A 34 7.104 5.341 -1.526 1.00 0.80 C ATOM 482 C GLY A 34 7.365 4.481 -0.308 1.00 0.63 C ATOM 483 O GLY A 34 8.105 3.504 -0.380 1.00 0.76 O ATOM 0 H GLY A 34 6.230 7.167 -1.000 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.131 5.087 -1.947 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.849 5.121 -2.290 1.00 0.80 H new ATOM 487 N PHE A 35 6.759 4.845 0.815 1.00 0.52 N ATOM 488 CA PHE A 35 6.963 4.108 2.059 1.00 0.45 C ATOM 489 C PHE A 35 5.644 3.839 2.772 1.00 0.45 C ATOM 490 O PHE A 35 5.380 2.719 3.210 1.00 0.65 O ATOM 491 CB PHE A 35 7.898 4.880 2.997 1.00 0.53 C ATOM 492 CG PHE A 35 9.288 5.070 2.459 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.652 6.261 1.856 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.227 4.057 2.552 1.00 0.78 C ATOM 495 CE1 PHE A 35 10.928 6.439 1.356 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.502 4.229 2.056 1.00 0.94 C ATOM 497 CZ PHE A 35 11.861 5.423 1.475 1.00 0.98 C ATOM 0 H PHE A 35 6.126 5.641 0.892 1.00 0.52 H new ATOM 0 HA PHE A 35 7.418 3.153 1.797 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.463 5.858 3.202 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.957 4.352 3.949 1.00 0.53 H new ATOM 0 HD1 PHE A 35 8.931 7.061 1.775 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.958 3.121 3.019 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.196 7.367 0.874 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.220 3.425 2.124 1.00 0.94 H new ATOM 0 HZ PHE A 35 12.868 5.568 1.113 1.00 0.98 H new ATOM 507 N VAL A 36 4.816 4.868 2.883 1.00 0.41 N ATOM 508 CA VAL A 36 3.581 4.780 3.650 1.00 0.49 C ATOM 509 C VAL A 36 2.454 4.181 2.816 1.00 0.47 C ATOM 510 O VAL A 36 2.189 4.631 1.703 1.00 0.51 O ATOM 511 CB VAL A 36 3.154 6.169 4.174 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.870 6.078 4.984 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.267 6.786 5.007 1.00 0.73 C ATOM 0 H VAL A 36 4.978 5.777 2.450 1.00 0.41 H new ATOM 0 HA VAL A 36 3.775 4.125 4.499 1.00 0.49 H new ATOM 0 HB VAL A 36 2.964 6.811 3.314 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.593 7.070 5.340 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.071 5.682 4.357 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.024 5.416 5.837 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.951 7.764 5.369 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.488 6.139 5.856 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.161 6.898 4.394 1.00 0.73 H new ATOM 523 N CYS A 37 1.800 3.167 3.358 1.00 0.51 N ATOM 524 CA CYS A 37 0.679 2.524 2.687 1.00 0.56 C ATOM 525 C CYS A 37 -0.567 3.398 2.805 1.00 0.48 C ATOM 526 O CYS A 37 -1.295 3.330 3.799 1.00 0.62 O ATOM 527 CB CYS A 37 0.430 1.142 3.303 1.00 0.70 C ATOM 528 SG CYS A 37 -0.991 0.227 2.613 1.00 1.48 S ATOM 0 H CYS A 37 2.028 2.768 4.269 1.00 0.51 H new ATOM 0 HA CYS A 37 0.914 2.397 1.630 1.00 0.56 H new ATOM 0 HB2 CYS A 37 1.328 0.538 3.174 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.278 1.262 4.376 1.00 0.70 H new ATOM 533 N LYS A 38 -0.796 4.240 1.804 1.00 0.40 N ATOM 534 CA LYS A 38 -1.949 5.125 1.817 1.00 0.39 C ATOM 535 C LYS A 38 -3.094 4.494 1.057 1.00 0.35 C ATOM 536 O LYS A 38 -2.884 3.839 0.040 1.00 0.47 O ATOM 537 CB LYS A 38 -1.628 6.481 1.197 1.00 0.53 C ATOM 538 CG LYS A 38 -2.629 7.558 1.586 1.00 0.73 C ATOM 539 CD LYS A 38 -2.394 8.858 0.840 1.00 1.16 C ATOM 540 CE LYS A 38 -2.605 8.690 -0.653 1.00 1.28 C ATOM 541 NZ LYS A 38 -2.512 9.981 -1.380 1.00 1.56 N ATOM 0 H LYS A 38 -0.202 4.327 0.980 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.229 5.281 2.859 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.630 6.790 1.507 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.609 6.384 0.112 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.639 7.203 1.383 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.565 7.740 2.659 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.070 9.624 1.220 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -1.379 9.208 1.028 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -1.861 7.998 -1.048 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -3.583 8.243 -0.832 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -2.407 9.799 -2.399 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -3.376 10.536 -1.214 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -1.687 10.514 -1.037 1.00 1.56 H new ATOM 555 N CYS A 39 -4.296 4.730 1.529 1.00 0.28 N ATOM 556 CA CYS A 39 -5.473 4.083 0.980 1.00 0.29 C ATOM 557 C CYS A 39 -6.316 5.066 0.175 1.00 0.40 C ATOM 558 O CYS A 39 -6.438 6.238 0.539 1.00 0.59 O ATOM 559 CB CYS A 39 -6.301 3.483 2.114 1.00 0.39 C ATOM 560 SG CYS A 39 -5.379 2.320 3.172 1.00 0.54 S ATOM 0 H CYS A 39 -4.489 5.371 2.299 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.150 3.290 0.306 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.689 4.292 2.733 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.161 2.967 1.688 1.00 0.39 H new ATOM 565 N TYR A 40 -6.887 4.585 -0.922 1.00 0.39 N ATOM 566 CA TYR A 40 -7.757 5.398 -1.755 1.00 0.55 C ATOM 567 C TYR A 40 -9.144 4.770 -1.840 1.00 0.98 C ATOM 568 O TYR A 40 -9.236 3.538 -2.031 1.00 1.72 O ATOM 569 CB TYR A 40 -7.158 5.614 -3.158 1.00 0.63 C ATOM 570 CG TYR A 40 -6.701 4.357 -3.870 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.358 4.007 -3.906 1.00 0.68 C ATOM 572 CD2 TYR A 40 -7.608 3.532 -4.522 1.00 0.75 C ATOM 573 CE1 TYR A 40 -4.936 2.872 -4.568 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.193 2.396 -5.181 1.00 0.84 C ATOM 575 CZ TYR A 40 -5.856 2.070 -5.203 1.00 0.77 C ATOM 576 OH TYR A 40 -5.439 0.936 -5.860 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.137 5.516 -1.705 1.00 1.48 O ATOM 0 H TYR A 40 -6.761 3.629 -1.255 1.00 0.39 H new ATOM 0 HA TYR A 40 -7.849 6.380 -1.291 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -7.902 6.113 -3.779 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.309 6.291 -3.071 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -4.632 4.633 -3.408 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -8.658 3.786 -4.512 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -3.887 2.614 -4.588 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -7.914 1.764 -5.678 1.00 0.84 H new ATOM 0 HH TYR A 40 -5.436 0.179 -5.237 1.00 0.92 H new TER 587 TYR A 40