USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 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 5 ASN :FLIP amide:sc=-0.000338 F(o=-2.7!,f=-0.00034) USER MOD Single : A 9 ASN : amide:sc= 0.0462 X(o=0.046,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0663 K(o=-0.066,f=-0.82) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.28 F(o=-2.2!,f=-1.3) 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 40:sc= 0.797 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= -0.0215 (180deg=-0.162) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0.666 (180deg=0.665) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0136) USER MOD Single : A 38 LYS NZ :NH3+ -162:sc= 1.23 (180deg=1.1) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 3.060 -3.958 5.435 1.00 0.87 N ATOM 11 CA PHE A 2 1.963 -4.465 4.633 1.00 0.62 C ATOM 12 C PHE A 2 2.357 -4.491 3.161 1.00 0.61 C ATOM 13 O PHE A 2 1.671 -3.923 2.312 1.00 1.03 O ATOM 14 CB PHE A 2 0.712 -3.601 4.828 1.00 0.60 C ATOM 15 CG PHE A 2 0.342 -3.386 6.268 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.225 -4.406 7.015 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.563 -2.159 6.876 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.564 -4.207 8.340 1.00 0.98 C ATOM 19 CE2 PHE A 2 0.226 -1.954 8.199 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.339 -2.979 8.933 1.00 1.06 C ATOM 0 HA PHE A 2 1.738 -5.481 4.957 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.874 -2.632 4.356 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.126 -4.071 4.313 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.404 -5.367 6.557 1.00 0.81 H new ATOM 0 HD2 PHE A 2 1.004 -1.354 6.307 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -1.004 -5.011 8.912 1.00 0.98 H new ATOM 0 HE2 PHE A 2 0.404 -0.993 8.660 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.604 -2.821 9.968 1.00 1.06 H new ATOM 30 N GLY A 3 3.482 -5.129 2.869 1.00 0.70 N ATOM 31 CA GLY A 3 3.967 -5.206 1.503 1.00 0.68 C ATOM 32 C GLY A 3 4.751 -3.972 1.116 1.00 0.62 C ATOM 33 O GLY A 3 5.847 -4.062 0.565 1.00 0.93 O ATOM 0 H GLY A 3 4.071 -5.598 3.557 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.598 -6.088 1.390 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.123 -5.329 0.824 1.00 0.68 H new ATOM 37 N CYS A 4 4.189 -2.815 1.424 1.00 0.67 N ATOM 38 CA CYS A 4 4.838 -1.543 1.154 1.00 0.67 C ATOM 39 C CYS A 4 6.018 -1.345 2.101 1.00 0.63 C ATOM 40 O CYS A 4 5.852 -0.894 3.235 1.00 0.99 O ATOM 41 CB CYS A 4 3.833 -0.403 1.310 1.00 0.92 C ATOM 42 SG CYS A 4 4.524 1.244 0.975 1.00 1.42 S ATOM 0 H CYS A 4 3.274 -2.731 1.866 1.00 0.67 H new ATOM 0 HA CYS A 4 5.211 -1.544 0.130 1.00 0.67 H new ATOM 0 HB2 CYS A 4 2.994 -0.577 0.636 1.00 0.92 H new ATOM 0 HB3 CYS A 4 3.436 -0.419 2.325 1.00 0.92 H new ATOM 47 N ASN A 5 7.207 -1.711 1.643 1.00 0.63 N ATOM 48 CA ASN A 5 8.401 -1.647 2.483 1.00 0.68 C ATOM 49 C ASN A 5 9.324 -0.520 2.046 1.00 0.67 C ATOM 50 O ASN A 5 10.420 -0.363 2.582 1.00 0.87 O ATOM 51 CB ASN A 5 9.166 -2.976 2.449 1.00 0.85 C ATOM 52 CG ASN A 5 8.533 -4.067 3.299 1.00 1.03 C ATOM 53 OD1 ASN A 5 7.220 -4.038 3.443 1.00 1.57 O flip ATOM 54 ND2 ASN A 5 9.227 -4.936 3.819 1.00 0.92 N flip ATOM 0 H ASN A 5 7.373 -2.055 0.697 1.00 0.63 H new ATOM 0 HA ASN A 5 8.068 -1.452 3.503 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.230 -3.322 1.417 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.187 -2.807 2.792 1.00 0.85 H new ATOM 0 HD21 ASN A 5 10.238 -4.928 3.687 1.00 0.92 H new ATOM 0 HD22 ASN A 5 8.792 -5.666 4.383 1.00 0.92 H new ATOM 61 N GLY A 6 8.881 0.259 1.073 1.00 0.64 N ATOM 62 CA GLY A 6 9.697 1.335 0.558 1.00 0.77 C ATOM 63 C GLY A 6 9.715 1.344 -0.952 1.00 0.55 C ATOM 64 O GLY A 6 9.170 0.438 -1.571 1.00 0.55 O ATOM 0 H GLY A 6 7.967 0.164 0.630 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.316 2.289 0.924 1.00 0.77 H new ATOM 0 HA3 GLY A 6 10.715 1.233 0.934 1.00 0.77 H new ATOM 68 N PRO A 7 10.350 2.347 -1.573 1.00 0.72 N ATOM 69 CA PRO A 7 10.415 2.469 -3.037 1.00 0.81 C ATOM 70 C PRO A 7 11.144 1.297 -3.684 1.00 0.78 C ATOM 71 O PRO A 7 10.941 0.989 -4.856 1.00 0.97 O ATOM 72 CB PRO A 7 11.190 3.768 -3.259 1.00 1.07 C ATOM 73 CG PRO A 7 11.920 4.009 -1.984 1.00 1.06 C ATOM 74 CD PRO A 7 11.050 3.449 -0.899 1.00 1.03 C ATOM 0 HA PRO A 7 9.422 2.471 -3.486 1.00 0.81 H new ATOM 0 HB2 PRO A 7 11.881 3.676 -4.097 1.00 1.07 H new ATOM 0 HB3 PRO A 7 10.517 4.594 -3.490 1.00 1.07 H new ATOM 0 HG2 PRO A 7 12.895 3.521 -1.994 1.00 1.06 H new ATOM 0 HG3 PRO A 7 12.098 5.073 -1.831 1.00 1.06 H new ATOM 0 HD2 PRO A 7 11.638 3.096 -0.052 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.354 4.194 -0.515 1.00 1.03 H new ATOM 82 N TRP A 8 11.996 0.653 -2.906 1.00 0.77 N ATOM 83 CA TRP A 8 12.730 -0.521 -3.361 1.00 0.98 C ATOM 84 C TRP A 8 11.809 -1.737 -3.435 1.00 0.88 C ATOM 85 O TRP A 8 12.095 -2.713 -4.133 1.00 1.10 O ATOM 86 CB TRP A 8 13.896 -0.811 -2.408 1.00 1.25 C ATOM 87 CG TRP A 8 13.457 -1.233 -1.034 1.00 1.34 C ATOM 88 CD1 TRP A 8 12.735 -0.497 -0.139 1.00 1.33 C ATOM 89 CD2 TRP A 8 13.715 -2.489 -0.398 1.00 2.11 C ATOM 90 NE1 TRP A 8 12.523 -1.218 1.006 1.00 1.96 N ATOM 91 CE2 TRP A 8 13.117 -2.443 0.875 1.00 2.56 C ATOM 92 CE3 TRP A 8 14.391 -3.650 -0.780 1.00 2.70 C ATOM 93 CZ2 TRP A 8 13.173 -3.509 1.764 1.00 3.57 C ATOM 94 CZ3 TRP A 8 14.448 -4.708 0.104 1.00 3.69 C ATOM 95 CH2 TRP A 8 13.841 -4.632 1.363 1.00 4.12 C ATOM 0 H TRP A 8 12.200 0.925 -1.944 1.00 0.77 H new ATOM 0 HA TRP A 8 13.120 -0.318 -4.358 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.520 -1.595 -2.838 1.00 1.25 H new ATOM 0 HB3 TRP A 8 14.517 0.081 -2.324 1.00 1.25 H new ATOM 0 HD1 TRP A 8 12.382 0.509 -0.309 1.00 1.33 H new ATOM 0 HE1 TRP A 8 12.006 -0.894 1.824 1.00 1.96 H new ATOM 0 HE3 TRP A 8 14.861 -3.718 -1.750 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 12.706 -3.452 2.736 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 14.970 -5.610 -0.180 1.00 3.69 H new ATOM 0 HH2 TRP A 8 13.902 -5.478 2.031 1.00 4.12 H new ATOM 106 N ASN A 9 10.699 -1.664 -2.716 1.00 0.66 N ATOM 107 CA ASN A 9 9.781 -2.784 -2.595 1.00 0.70 C ATOM 108 C ASN A 9 8.363 -2.259 -2.411 1.00 0.61 C ATOM 109 O ASN A 9 7.766 -2.379 -1.335 1.00 0.83 O ATOM 110 CB ASN A 9 10.194 -3.664 -1.410 1.00 0.88 C ATOM 111 CG ASN A 9 9.463 -4.997 -1.365 1.00 1.11 C ATOM 112 OD1 ASN A 9 9.912 -5.981 -1.952 1.00 1.60 O ATOM 113 ND2 ASN A 9 8.337 -5.046 -0.671 1.00 1.30 N ATOM 0 H ASN A 9 10.411 -0.831 -2.203 1.00 0.66 H new ATOM 0 HA ASN A 9 9.814 -3.389 -3.501 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.267 -3.848 -1.460 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.006 -3.123 -0.482 1.00 0.88 H new ATOM 0 HD21 ASN A 9 7.813 -5.919 -0.611 1.00 1.30 H new ATOM 0 HD22 ASN A 9 7.994 -4.211 -0.197 1.00 1.30 H new ATOM 120 N GLU A 10 7.842 -1.640 -3.462 1.00 0.63 N ATOM 121 CA GLU A 10 6.512 -1.055 -3.430 1.00 0.64 C ATOM 122 C GLU A 10 5.475 -2.090 -3.836 1.00 0.55 C ATOM 123 O GLU A 10 4.850 -1.971 -4.892 1.00 1.21 O ATOM 124 CB GLU A 10 6.425 0.149 -4.372 1.00 0.89 C ATOM 125 CG GLU A 10 7.415 1.253 -4.059 1.00 0.69 C ATOM 126 CD GLU A 10 7.311 2.412 -5.027 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.236 2.593 -5.845 1.00 1.62 O ATOM 128 OE2 GLU A 10 6.300 3.146 -4.985 1.00 1.55 O ATOM 0 H GLU A 10 8.326 -1.531 -4.353 1.00 0.63 H new ATOM 0 HA GLU A 10 6.314 -0.721 -2.412 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.588 -0.191 -5.395 1.00 0.89 H new ATOM 0 HB3 GLU A 10 5.416 0.558 -4.329 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.244 1.614 -3.045 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.427 0.849 -4.087 1.00 0.69 H new ATOM 135 N ASP A 11 5.302 -3.107 -3.005 1.00 0.55 N ATOM 136 CA ASP A 11 4.353 -4.167 -3.304 1.00 0.50 C ATOM 137 C ASP A 11 2.935 -3.620 -3.346 1.00 0.53 C ATOM 138 O ASP A 11 2.401 -3.145 -2.341 1.00 1.03 O ATOM 139 CB ASP A 11 4.445 -5.301 -2.289 1.00 0.65 C ATOM 140 CG ASP A 11 3.492 -6.425 -2.627 1.00 1.13 C ATOM 141 OD1 ASP A 11 3.831 -7.260 -3.482 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.401 -6.492 -2.024 1.00 1.49 O ATOM 0 H ASP A 11 5.803 -3.220 -2.124 1.00 0.55 H new ATOM 0 HA ASP A 11 4.608 -4.568 -4.285 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.465 -5.684 -2.261 1.00 0.65 H new ATOM 0 HB3 ASP A 11 4.220 -4.919 -1.293 1.00 0.65 H new ATOM 147 N ASP A 12 2.343 -3.684 -4.526 1.00 0.60 N ATOM 148 CA ASP A 12 1.021 -3.126 -4.761 1.00 0.64 C ATOM 149 C ASP A 12 -0.065 -3.985 -4.137 1.00 0.51 C ATOM 150 O ASP A 12 -0.985 -3.468 -3.509 1.00 0.51 O ATOM 151 CB ASP A 12 0.772 -2.992 -6.265 1.00 0.85 C ATOM 152 CG ASP A 12 -0.665 -2.631 -6.593 1.00 1.58 C ATOM 153 OD1 ASP A 12 -1.460 -3.547 -6.901 1.00 2.40 O ATOM 154 OD2 ASP A 12 -1.005 -1.430 -6.560 1.00 1.76 O ATOM 0 H ASP A 12 2.763 -4.122 -5.346 1.00 0.60 H new ATOM 0 HA ASP A 12 0.985 -2.142 -4.293 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.436 -2.229 -6.672 1.00 0.85 H new ATOM 0 HB3 ASP A 12 1.027 -3.931 -6.756 1.00 0.85 H new ATOM 159 N LEU A 13 0.066 -5.294 -4.287 1.00 0.47 N ATOM 160 CA LEU A 13 -0.998 -6.217 -3.937 1.00 0.44 C ATOM 161 C LEU A 13 -1.305 -6.177 -2.442 1.00 0.34 C ATOM 162 O LEU A 13 -2.450 -5.973 -2.048 1.00 0.31 O ATOM 163 CB LEU A 13 -0.604 -7.630 -4.356 1.00 0.52 C ATOM 164 CG LEU A 13 -1.732 -8.489 -4.948 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.945 -8.502 -4.043 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.117 -7.989 -6.330 1.00 0.98 C ATOM 0 H LEU A 13 0.907 -5.742 -4.652 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.901 -5.915 -4.467 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.198 -7.561 -5.090 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.197 -8.147 -3.487 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.360 -9.510 -5.033 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.725 -9.118 -4.489 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.670 -8.913 -3.072 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.315 -7.485 -3.915 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.917 -8.611 -6.732 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.459 -6.956 -6.261 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.251 -8.041 -6.990 1.00 0.98 H new ATOM 178 N ARG A 14 -0.286 -6.368 -1.614 1.00 0.35 N ATOM 179 CA ARG A 14 -0.467 -6.394 -0.167 1.00 0.36 C ATOM 180 C ARG A 14 -1.027 -5.074 0.358 1.00 0.33 C ATOM 181 O ARG A 14 -1.914 -5.067 1.209 1.00 0.37 O ATOM 182 CB ARG A 14 0.854 -6.725 0.518 1.00 0.46 C ATOM 183 CG ARG A 14 1.037 -8.201 0.847 1.00 0.77 C ATOM 184 CD ARG A 14 0.671 -9.120 -0.314 1.00 1.03 C ATOM 185 NE ARG A 14 1.522 -8.914 -1.485 1.00 1.93 N ATOM 186 CZ ARG A 14 1.556 -9.730 -2.538 1.00 2.94 C ATOM 187 NH1 ARG A 14 0.770 -10.798 -2.586 1.00 3.20 N ATOM 188 NH2 ARG A 14 2.367 -9.464 -3.554 1.00 4.04 N ATOM 0 H ARG A 14 0.677 -6.508 -1.920 1.00 0.35 H new ATOM 0 HA ARG A 14 -1.196 -7.171 0.065 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.674 -6.404 -0.125 1.00 0.46 H new ATOM 0 HB3 ARG A 14 0.927 -6.148 1.440 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.074 -8.378 1.131 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.423 -8.454 1.711 1.00 0.77 H new ATOM 0 HD2 ARG A 14 0.750 -10.158 0.010 1.00 1.03 H new ATOM 0 HD3 ARG A 14 -0.370 -8.952 -0.592 1.00 1.03 H new ATOM 0 HE ARG A 14 2.128 -8.094 -1.497 1.00 1.93 H new ATOM 0 HH11 ARG A 14 0.135 -10.999 -1.814 1.00 3.20 H new ATOM 0 HH12 ARG A 14 0.801 -11.418 -3.395 1.00 3.20 H new ATOM 0 HH21 ARG A 14 2.963 -8.636 -3.528 1.00 4.04 H new ATOM 0 HH22 ARG A 14 2.395 -10.087 -4.361 1.00 4.04 H new ATOM 202 N CYS A 15 -0.517 -3.960 -0.153 1.00 0.34 N ATOM 203 CA CYS A 15 -1.026 -2.645 0.232 1.00 0.37 C ATOM 204 C CYS A 15 -2.471 -2.493 -0.251 1.00 0.27 C ATOM 205 O CYS A 15 -3.335 -1.971 0.460 1.00 0.28 O ATOM 206 CB CYS A 15 -0.135 -1.539 -0.348 1.00 0.50 C ATOM 207 SG CYS A 15 -0.520 0.145 0.246 1.00 1.47 S ATOM 0 H CYS A 15 0.244 -3.938 -0.831 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.009 -2.555 1.318 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.904 -1.765 -0.108 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.221 -1.555 -1.434 1.00 0.50 H new ATOM 212 N HIS A 16 -2.728 -2.992 -1.457 1.00 0.26 N ATOM 213 CA HIS A 16 -4.069 -3.020 -2.031 1.00 0.25 C ATOM 214 C HIS A 16 -5.012 -3.836 -1.143 1.00 0.23 C ATOM 215 O HIS A 16 -6.135 -3.417 -0.870 1.00 0.26 O ATOM 216 CB HIS A 16 -3.994 -3.607 -3.451 1.00 0.33 C ATOM 217 CG HIS A 16 -5.302 -3.735 -4.177 1.00 0.45 C ATOM 218 ND1 HIS A 16 -5.953 -2.669 -4.761 1.00 0.67 N ATOM 219 CD2 HIS A 16 -6.062 -4.825 -4.441 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.056 -3.096 -5.347 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.146 -4.399 -5.168 1.00 0.75 N ATOM 0 H HIS A 16 -2.011 -3.389 -2.064 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.467 -2.007 -2.088 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.329 -2.982 -4.047 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.535 -4.594 -3.392 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.854 -5.840 -4.136 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -7.765 -2.482 -5.883 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.899 -4.994 -5.514 1.00 0.75 H new ATOM 230 N ASN A 17 -4.535 -4.989 -0.682 1.00 0.26 N ATOM 231 CA ASN A 17 -5.308 -5.862 0.198 1.00 0.34 C ATOM 232 C ASN A 17 -5.551 -5.200 1.546 1.00 0.34 C ATOM 233 O ASN A 17 -6.666 -5.225 2.069 1.00 0.42 O ATOM 234 CB ASN A 17 -4.578 -7.189 0.420 1.00 0.43 C ATOM 235 CG ASN A 17 -4.462 -8.028 -0.834 1.00 0.50 C ATOM 236 OD1 ASN A 17 -3.474 -8.912 -0.863 1.00 0.53 O flip ATOM 237 ND2 ASN A 17 -5.264 -7.901 -1.758 1.00 0.58 N flip ATOM 0 H ASN A 17 -3.605 -5.344 -0.907 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.266 -6.050 -0.287 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.579 -6.986 0.806 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -5.104 -7.761 1.184 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -6.010 -7.208 -1.694 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -5.183 -8.489 -2.588 1.00 0.58 H new ATOM 244 N HIS A 18 -4.497 -4.609 2.098 1.00 0.32 N ATOM 245 CA HIS A 18 -4.565 -3.928 3.388 1.00 0.37 C ATOM 246 C HIS A 18 -5.667 -2.874 3.393 1.00 0.34 C ATOM 247 O HIS A 18 -6.361 -2.692 4.391 1.00 0.44 O ATOM 248 CB HIS A 18 -3.207 -3.286 3.713 1.00 0.42 C ATOM 249 CG HIS A 18 -3.219 -2.381 4.907 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.352 -2.830 6.202 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.115 -1.036 4.986 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.329 -1.797 7.026 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.186 -0.697 6.313 1.00 0.71 N ATOM 0 H HIS A 18 -3.573 -4.588 1.666 1.00 0.32 H new ATOM 0 HA HIS A 18 -4.803 -4.665 4.155 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.476 -4.077 3.879 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -2.871 -2.718 2.846 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -2.998 -0.354 4.157 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -3.413 -1.846 8.102 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.136 0.251 6.687 1.00 0.71 H new ATOM 262 N CYS A 19 -5.826 -2.196 2.272 1.00 0.25 N ATOM 263 CA CYS A 19 -6.814 -1.137 2.159 1.00 0.25 C ATOM 264 C CYS A 19 -8.193 -1.682 1.798 1.00 0.21 C ATOM 265 O CYS A 19 -9.194 -0.985 1.943 1.00 0.28 O ATOM 266 CB CYS A 19 -6.360 -0.117 1.128 1.00 0.33 C ATOM 267 SG CYS A 19 -4.837 0.766 1.596 1.00 0.56 S ATOM 0 H CYS A 19 -5.283 -2.359 1.424 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.901 -0.655 3.132 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.199 -0.622 0.176 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.158 0.609 0.972 1.00 0.33 H new ATOM 272 N LYS A 20 -8.247 -2.922 1.327 1.00 0.29 N ATOM 273 CA LYS A 20 -9.525 -3.573 1.054 1.00 0.44 C ATOM 274 C LYS A 20 -10.202 -3.963 2.358 1.00 0.48 C ATOM 275 O LYS A 20 -11.429 -3.968 2.461 1.00 0.60 O ATOM 276 CB LYS A 20 -9.344 -4.817 0.185 1.00 0.67 C ATOM 277 CG LYS A 20 -9.043 -4.518 -1.274 1.00 0.82 C ATOM 278 CD LYS A 20 -8.973 -5.794 -2.094 1.00 1.10 C ATOM 279 CE LYS A 20 -10.327 -6.477 -2.173 1.00 1.58 C ATOM 280 NZ LYS A 20 -10.282 -7.734 -2.960 1.00 2.10 N ATOM 0 H LYS A 20 -7.427 -3.495 1.127 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.149 -2.862 0.512 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -8.533 -5.419 0.596 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -10.250 -5.421 0.241 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -9.814 -3.864 -1.680 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -8.097 -3.982 -1.350 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -8.621 -5.563 -3.099 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.246 -6.474 -1.650 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -10.680 -6.695 -1.165 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -11.049 -5.795 -2.623 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -11.229 -8.162 -2.985 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.971 -7.525 -3.930 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -9.614 -8.397 -2.518 1.00 2.10 H new ATOM 294 N SER A 21 -9.390 -4.282 3.355 1.00 0.48 N ATOM 295 CA SER A 21 -9.895 -4.622 4.675 1.00 0.62 C ATOM 296 C SER A 21 -10.217 -3.365 5.482 1.00 0.57 C ATOM 297 O SER A 21 -10.504 -3.432 6.679 1.00 0.76 O ATOM 298 CB SER A 21 -8.877 -5.496 5.404 1.00 0.77 C ATOM 299 OG SER A 21 -7.550 -5.115 5.069 1.00 1.53 O ATOM 0 H SER A 21 -8.374 -4.312 3.273 1.00 0.48 H new ATOM 0 HA SER A 21 -10.824 -5.182 4.562 1.00 0.62 H new ATOM 0 HB2 SER A 21 -9.023 -5.411 6.481 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.036 -6.542 5.143 1.00 0.77 H new ATOM 0 HG SER A 21 -7.495 -4.138 5.012 1.00 1.53 H new ATOM 305 N ILE A 22 -10.155 -2.218 4.822 1.00 0.42 N ATOM 306 CA ILE A 22 -10.561 -0.962 5.418 1.00 0.45 C ATOM 307 C ILE A 22 -11.712 -0.384 4.609 1.00 0.38 C ATOM 308 O ILE A 22 -11.529 0.015 3.458 1.00 0.37 O ATOM 309 CB ILE A 22 -9.409 0.060 5.452 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.152 -0.554 6.066 1.00 0.60 C ATOM 311 CG2 ILE A 22 -9.831 1.288 6.241 1.00 0.60 C ATOM 312 CD1 ILE A 22 -6.954 0.368 6.021 1.00 0.68 C ATOM 0 H ILE A 22 -9.822 -2.136 3.861 1.00 0.42 H new ATOM 0 HA ILE A 22 -10.864 -1.159 6.446 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.178 0.353 4.428 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.356 -0.823 7.102 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -7.912 -1.477 5.538 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.012 2.007 6.261 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -10.701 1.743 5.768 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.083 0.996 7.261 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.095 -0.129 6.473 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -6.725 0.617 4.985 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.177 1.281 6.573 1.00 0.68 H new ATOM 324 N LYS A 23 -12.894 -0.351 5.197 1.00 0.45 N ATOM 325 CA LYS A 23 -14.071 0.080 4.479 1.00 0.46 C ATOM 326 C LYS A 23 -13.996 1.560 4.153 1.00 0.50 C ATOM 327 O LYS A 23 -13.650 2.388 4.997 1.00 0.60 O ATOM 328 CB LYS A 23 -15.332 -0.250 5.271 1.00 0.59 C ATOM 329 CG LYS A 23 -16.596 0.311 4.657 1.00 0.77 C ATOM 330 CD LYS A 23 -17.851 -0.167 5.379 1.00 0.92 C ATOM 331 CE LYS A 23 -18.021 -1.681 5.301 1.00 1.64 C ATOM 332 NZ LYS A 23 -18.126 -2.166 3.898 1.00 2.51 N ATOM 0 H LYS A 23 -13.060 -0.617 6.167 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.115 -0.463 3.535 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.427 -1.333 5.353 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.227 0.138 6.284 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.557 1.400 4.682 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.649 0.018 3.608 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.805 0.138 6.424 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.725 0.318 4.944 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -17.174 -2.165 5.788 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -18.915 -1.973 5.852 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.424 -3.162 3.897 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -18.826 -1.594 3.384 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -17.201 -2.081 3.431 1.00 2.51 H new ATOM 346 N GLY A 24 -14.313 1.873 2.913 1.00 0.50 N ATOM 347 CA GLY A 24 -14.203 3.234 2.435 1.00 0.59 C ATOM 348 C GLY A 24 -13.067 3.392 1.448 1.00 0.57 C ATOM 349 O GLY A 24 -12.943 4.424 0.786 1.00 0.79 O ATOM 0 H GLY A 24 -14.648 1.204 2.220 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.139 3.530 1.962 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.047 3.905 3.280 1.00 0.59 H new ATOM 353 N TYR A 25 -12.224 2.371 1.353 1.00 0.44 N ATOM 354 CA TYR A 25 -11.110 2.383 0.415 1.00 0.41 C ATOM 355 C TYR A 25 -11.180 1.169 -0.504 1.00 0.43 C ATOM 356 O TYR A 25 -11.971 0.254 -0.275 1.00 0.49 O ATOM 357 CB TYR A 25 -9.775 2.394 1.160 1.00 0.39 C ATOM 358 CG TYR A 25 -9.626 3.537 2.140 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.474 3.301 3.498 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.647 4.854 1.703 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.344 4.345 4.394 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.517 5.904 2.592 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.341 5.632 3.946 1.00 0.66 C ATOM 364 OH TYR A 25 -9.235 6.688 4.825 1.00 0.77 O ATOM 0 H TYR A 25 -12.292 1.523 1.916 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.181 3.290 -0.186 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.662 1.452 1.697 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -8.965 2.445 0.432 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.457 2.284 3.862 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.767 5.062 0.650 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.245 4.141 5.450 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.552 6.925 2.240 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.249 7.531 4.326 1.00 0.77 H new ATOM 374 N LYS A 26 -10.353 1.165 -1.543 1.00 0.48 N ATOM 375 CA LYS A 26 -10.339 0.067 -2.502 1.00 0.56 C ATOM 376 C LYS A 26 -8.922 -0.229 -2.977 1.00 0.50 C ATOM 377 O LYS A 26 -8.705 -0.654 -4.109 1.00 0.63 O ATOM 378 CB LYS A 26 -11.257 0.349 -3.709 1.00 0.74 C ATOM 379 CG LYS A 26 -10.972 1.638 -4.482 1.00 0.77 C ATOM 380 CD LYS A 26 -11.356 2.885 -3.700 1.00 1.50 C ATOM 381 CE LYS A 26 -11.151 4.145 -4.526 1.00 1.98 C ATOM 382 NZ LYS A 26 -11.477 5.372 -3.753 1.00 2.51 N ATOM 0 H LYS A 26 -9.684 1.909 -1.743 1.00 0.48 H new ATOM 0 HA LYS A 26 -10.724 -0.812 -1.985 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.182 -0.490 -4.401 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.288 0.381 -3.356 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -9.912 1.681 -4.731 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.520 1.621 -5.424 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -12.399 2.816 -3.392 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -10.759 2.944 -2.790 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -10.116 4.193 -4.864 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.776 4.101 -5.418 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -11.308 6.210 -4.345 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -12.476 5.346 -3.466 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -10.875 5.419 -2.906 1.00 2.51 H new ATOM 396 N GLY A 27 -7.957 0.001 -2.103 1.00 0.50 N ATOM 397 CA GLY A 27 -6.577 -0.276 -2.439 1.00 0.56 C ATOM 398 C GLY A 27 -5.662 0.834 -1.986 1.00 0.36 C ATOM 399 O GLY A 27 -6.134 1.843 -1.457 1.00 0.32 O ATOM 0 H GLY A 27 -8.104 0.375 -1.166 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.270 -1.213 -1.975 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.484 -0.408 -3.517 1.00 0.56 H new ATOM 403 N GLY A 28 -4.365 0.664 -2.196 1.00 0.38 N ATOM 404 CA GLY A 28 -3.415 1.652 -1.734 1.00 0.38 C ATOM 405 C GLY A 28 -2.095 1.600 -2.474 1.00 0.44 C ATOM 406 O GLY A 28 -1.871 0.723 -3.315 1.00 0.63 O ATOM 0 H GLY A 28 -3.956 -0.137 -2.676 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.849 2.645 -1.847 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.234 1.503 -0.670 1.00 0.38 H new ATOM 410 N TYR A 29 -1.224 2.546 -2.154 1.00 0.39 N ATOM 411 CA TYR A 29 0.095 2.633 -2.758 1.00 0.44 C ATOM 412 C TYR A 29 1.070 3.272 -1.778 1.00 0.39 C ATOM 413 O TYR A 29 0.655 3.841 -0.771 1.00 0.42 O ATOM 414 CB TYR A 29 0.040 3.447 -4.056 1.00 0.54 C ATOM 415 CG TYR A 29 -0.543 4.840 -3.906 1.00 0.56 C ATOM 416 CD1 TYR A 29 -1.795 5.157 -4.423 1.00 0.77 C ATOM 417 CD2 TYR A 29 0.152 5.832 -3.229 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.331 6.419 -4.271 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.378 7.097 -3.075 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.603 7.399 -3.664 1.00 0.88 C ATOM 421 OH TYR A 29 -2.158 8.642 -3.436 1.00 1.08 O ATOM 0 H TYR A 29 -1.414 3.276 -1.467 1.00 0.39 H new ATOM 0 HA TYR A 29 0.438 1.627 -2.998 1.00 0.44 H new ATOM 0 HB2 TYR A 29 1.049 3.532 -4.459 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -0.551 2.897 -4.789 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.357 4.402 -4.953 1.00 0.77 H new ATOM 0 HD2 TYR A 29 1.125 5.610 -2.815 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.326 6.631 -4.633 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.152 7.845 -2.504 1.00 0.98 H new ATOM 0 HH TYR A 29 -1.500 9.218 -2.994 1.00 1.08 H new ATOM 431 N CYS A 30 2.358 3.192 -2.083 1.00 0.40 N ATOM 432 CA CYS A 30 3.379 3.771 -1.221 1.00 0.40 C ATOM 433 C CYS A 30 3.521 5.268 -1.479 1.00 0.43 C ATOM 434 O CYS A 30 4.207 5.691 -2.415 1.00 0.55 O ATOM 435 CB CYS A 30 4.725 3.064 -1.415 1.00 0.52 C ATOM 436 SG CYS A 30 4.686 1.285 -1.044 1.00 1.10 S ATOM 0 H CYS A 30 2.720 2.733 -2.919 1.00 0.40 H new ATOM 0 HA CYS A 30 3.064 3.629 -0.187 1.00 0.40 H new ATOM 0 HB2 CYS A 30 5.051 3.203 -2.446 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.470 3.541 -0.778 1.00 0.52 H new ATOM 441 N ALA A 31 2.849 6.056 -0.651 1.00 0.44 N ATOM 442 CA ALA A 31 2.907 7.508 -0.740 1.00 0.60 C ATOM 443 C ALA A 31 4.134 8.031 -0.008 1.00 0.80 C ATOM 444 O ALA A 31 4.922 7.239 0.519 1.00 1.49 O ATOM 445 CB ALA A 31 1.640 8.121 -0.162 1.00 0.62 C ATOM 0 H ALA A 31 2.251 5.708 0.098 1.00 0.44 H new ATOM 0 HA ALA A 31 2.982 7.793 -1.789 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.696 9.207 -0.234 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.775 7.764 -0.721 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.540 7.832 0.884 1.00 0.62 H new ATOM 451 N LYS A 32 4.279 9.361 0.043 1.00 0.79 N ATOM 452 CA LYS A 32 5.450 9.983 0.652 1.00 0.93 C ATOM 453 C LYS A 32 6.712 9.498 -0.061 1.00 1.00 C ATOM 454 O LYS A 32 6.668 9.204 -1.258 1.00 1.29 O ATOM 455 CB LYS A 32 5.472 9.657 2.151 1.00 1.00 C ATOM 456 CG LYS A 32 4.328 10.282 2.939 1.00 1.15 C ATOM 457 CD LYS A 32 4.432 11.800 2.968 1.00 1.55 C ATOM 458 CE LYS A 32 3.421 12.413 3.925 1.00 1.93 C ATOM 459 NZ LYS A 32 2.020 12.135 3.514 1.00 2.35 N ATOM 0 H LYS A 32 3.598 10.022 -0.331 1.00 0.79 H new ATOM 0 HA LYS A 32 5.408 11.067 0.546 1.00 0.93 H new ATOM 0 HB2 LYS A 32 5.438 8.575 2.277 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.418 9.997 2.572 1.00 1.00 H new ATOM 0 HG2 LYS A 32 3.377 9.990 2.494 1.00 1.15 H new ATOM 0 HG3 LYS A 32 4.334 9.897 3.959 1.00 1.15 H new ATOM 0 HD2 LYS A 32 5.439 12.090 3.267 1.00 1.55 H new ATOM 0 HD3 LYS A 32 4.271 12.195 1.965 1.00 1.55 H new ATOM 0 HE2 LYS A 32 3.588 12.021 4.928 1.00 1.93 H new ATOM 0 HE3 LYS A 32 3.577 13.491 3.974 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 1.366 12.614 4.165 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 1.865 12.487 2.547 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 1.847 11.110 3.541 1.00 2.35 H new ATOM 473 N GLY A 33 7.828 9.446 0.651 1.00 1.08 N ATOM 474 CA GLY A 33 9.051 8.883 0.097 1.00 1.17 C ATOM 475 C GLY A 33 8.850 7.492 -0.488 1.00 1.02 C ATOM 476 O GLY A 33 9.605 7.061 -1.363 1.00 1.14 O ATOM 0 H GLY A 33 7.912 9.785 1.609 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.432 9.547 -0.679 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.810 8.837 0.878 1.00 1.17 H new ATOM 480 N GLY A 34 7.835 6.789 -0.003 1.00 0.87 N ATOM 481 CA GLY A 34 7.491 5.501 -0.564 1.00 0.80 C ATOM 482 C GLY A 34 7.373 4.416 0.484 1.00 0.63 C ATOM 483 O GLY A 34 7.445 3.235 0.162 1.00 0.76 O ATOM 0 H GLY A 34 7.243 7.090 0.771 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.546 5.585 -1.101 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.248 5.214 -1.294 1.00 0.80 H new ATOM 487 N PHE A 35 7.188 4.805 1.736 1.00 0.52 N ATOM 488 CA PHE A 35 7.115 3.836 2.822 1.00 0.45 C ATOM 489 C PHE A 35 5.745 3.845 3.495 1.00 0.45 C ATOM 490 O PHE A 35 5.566 3.257 4.562 1.00 0.65 O ATOM 491 CB PHE A 35 8.191 4.127 3.875 1.00 0.53 C ATOM 492 CG PHE A 35 9.605 3.941 3.397 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.233 4.927 2.656 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.302 2.777 3.679 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.528 4.758 2.206 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.597 2.603 3.233 1.00 0.94 C ATOM 497 CZ PHE A 35 12.224 3.598 2.531 1.00 0.98 C ATOM 0 H PHE A 35 7.086 5.778 2.026 1.00 0.52 H new ATOM 0 HA PHE A 35 7.282 2.852 2.385 1.00 0.45 H new ATOM 0 HB2 PHE A 35 8.072 5.153 4.223 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.024 3.478 4.734 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.704 5.840 2.427 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.827 1.997 4.255 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.998 5.522 1.605 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.117 1.679 3.438 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.255 3.483 2.231 1.00 0.98 H new ATOM 507 N VAL A 36 4.784 4.516 2.883 1.00 0.41 N ATOM 508 CA VAL A 36 3.465 4.649 3.483 1.00 0.49 C ATOM 509 C VAL A 36 2.397 4.001 2.614 1.00 0.47 C ATOM 510 O VAL A 36 2.167 4.432 1.487 1.00 0.51 O ATOM 511 CB VAL A 36 3.104 6.133 3.714 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.723 6.264 4.339 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.154 6.804 4.587 1.00 0.73 C ATOM 0 H VAL A 36 4.889 4.974 1.978 1.00 0.41 H new ATOM 0 HA VAL A 36 3.499 4.137 4.445 1.00 0.49 H new ATOM 0 HB VAL A 36 3.085 6.635 2.747 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.491 7.318 4.492 1.00 0.72 H new ATOM 0 HG12 VAL A 36 0.980 5.822 3.675 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.707 5.746 5.298 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.886 7.849 4.741 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.204 6.297 5.551 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.126 6.747 4.096 1.00 0.73 H new ATOM 523 N CYS A 37 1.758 2.963 3.140 1.00 0.51 N ATOM 524 CA CYS A 37 0.663 2.297 2.445 1.00 0.56 C ATOM 525 C CYS A 37 -0.596 3.156 2.536 1.00 0.48 C ATOM 526 O CYS A 37 -1.415 2.994 3.445 1.00 0.62 O ATOM 527 CB CYS A 37 0.422 0.907 3.052 1.00 0.70 C ATOM 528 SG CYS A 37 -0.879 -0.083 2.233 1.00 1.48 S ATOM 0 H CYS A 37 1.981 2.562 4.051 1.00 0.51 H new ATOM 0 HA CYS A 37 0.923 2.168 1.394 1.00 0.56 H new ATOM 0 HB2 CYS A 37 1.357 0.347 3.021 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.158 1.027 4.103 1.00 0.70 H new ATOM 533 N LYS A 38 -0.727 4.088 1.605 1.00 0.40 N ATOM 534 CA LYS A 38 -1.823 5.037 1.624 1.00 0.39 C ATOM 535 C LYS A 38 -2.929 4.572 0.705 1.00 0.35 C ATOM 536 O LYS A 38 -2.705 4.276 -0.469 1.00 0.47 O ATOM 537 CB LYS A 38 -1.333 6.420 1.208 1.00 0.53 C ATOM 538 CG LYS A 38 -2.051 7.582 1.889 1.00 0.73 C ATOM 539 CD LYS A 38 -3.444 7.827 1.331 1.00 1.16 C ATOM 540 CE LYS A 38 -3.396 8.374 -0.088 1.00 1.28 C ATOM 541 NZ LYS A 38 -4.756 8.689 -0.606 1.00 1.56 N ATOM 0 H LYS A 38 -0.082 4.206 0.823 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.215 5.100 2.639 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.267 6.493 1.423 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.448 6.522 0.129 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -2.124 7.381 2.958 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -1.455 8.488 1.775 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -4.009 6.895 1.342 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -3.975 8.530 1.974 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -2.781 9.274 -0.110 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -2.918 7.645 -0.742 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -4.724 8.763 -1.643 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -5.415 7.932 -0.333 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -5.080 9.592 -0.204 1.00 1.56 H new ATOM 555 N CYS A 39 -4.115 4.538 1.253 1.00 0.28 N ATOM 556 CA CYS A 39 -5.283 4.011 0.562 1.00 0.29 C ATOM 557 C CYS A 39 -5.959 5.104 -0.259 1.00 0.40 C ATOM 558 O CYS A 39 -5.747 6.285 -0.009 1.00 0.59 O ATOM 559 CB CYS A 39 -6.263 3.440 1.583 1.00 0.39 C ATOM 560 SG CYS A 39 -5.508 2.278 2.767 1.00 0.54 S ATOM 0 H CYS A 39 -4.309 4.875 2.196 1.00 0.28 H new ATOM 0 HA CYS A 39 -4.965 3.220 -0.117 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.716 4.263 2.136 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.068 2.931 1.053 1.00 0.39 H new ATOM 565 N TYR A 40 -6.766 4.717 -1.241 1.00 0.39 N ATOM 566 CA TYR A 40 -7.463 5.700 -2.070 1.00 0.55 C ATOM 567 C TYR A 40 -8.604 6.345 -1.288 1.00 0.98 C ATOM 568 O TYR A 40 -9.743 5.835 -1.383 1.00 1.72 O ATOM 569 CB TYR A 40 -8.049 5.065 -3.329 1.00 0.63 C ATOM 570 CG TYR A 40 -7.140 4.118 -4.075 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.920 4.528 -4.594 1.00 0.68 C ATOM 572 CD2 TYR A 40 -7.536 2.811 -4.286 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.120 3.650 -5.303 1.00 0.74 C ATOM 574 CE2 TYR A 40 -6.747 1.927 -4.986 1.00 0.84 C ATOM 575 CZ TYR A 40 -5.539 2.350 -5.496 1.00 0.77 C ATOM 576 OH TYR A 40 -4.748 1.470 -6.201 1.00 0.92 O ATOM 577 OXT TYR A 40 -8.363 7.349 -0.588 1.00 1.48 O ATOM 0 H TYR A 40 -6.954 3.744 -1.482 1.00 0.39 H new ATOM 0 HA TYR A 40 -6.725 6.449 -2.357 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.955 4.526 -3.052 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -8.348 5.862 -4.009 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.591 5.545 -4.442 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -8.485 2.476 -3.893 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.173 3.980 -5.703 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -7.073 0.908 -5.135 1.00 0.84 H new ATOM 0 HH TYR A 40 -5.189 0.596 -6.244 1.00 0.92 H new