USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 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 13 CYS SG : rot 162:sc= -10.7! USER MOD Set 1.2: A 16 CYS SG : rot 148:sc= -7.38! USER MOD Set 1.3: A 20 CYS SG : rot 144:sc= -10! USER MOD Set 1.4: A 43 CYS SG : rot 155:sc= -7.4! USER MOD Set 2.1: A 8 CYS SG : rot 170:sc= -7.86! USER MOD Set 2.2: A 41 CYS SG : rot -100:sc= -5.54! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00578 USER MOD Single : A 9 THR OG1 : rot -19:sc= 0.715! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.109 K(o=-0.11,f=-2) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.5) USER MOD Single : A 30 ASN : amide:sc= -0.452 X(o=-0.45,f=-0.33) USER MOD Single : A 34 ASN : amide:sc= 0.205 K(o=0.21,f=-5.4!) USER MOD Single : A 35 SER OG : rot 59:sc= 0.0188 USER MOD Single : A 37 TYR OH : rot 40:sc= -0.432 USER MOD Single : A 38 HIS :FLIP no HE2:sc= -0.313 F(o=-1.5,f=-0.31) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -2.36! C(o=-2.4!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 4.657 4.417 -3.375 1.00 0.00 N ATOM 55 CA ALA A 5 5.010 3.995 -4.764 1.00 0.00 C ATOM 56 C ALA A 5 5.577 2.566 -4.772 1.00 0.00 C ATOM 57 O ALA A 5 5.162 1.746 -5.568 1.00 0.00 O ATOM 58 CB ALA A 5 6.070 4.993 -5.223 1.00 0.00 C ATOM 0 HA ALA A 5 4.140 3.988 -5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.383 4.750 -6.239 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.654 6.000 -5.202 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.931 4.942 -4.556 1.00 0.00 H new ATOM 64 N PRO A 6 6.512 2.311 -3.888 1.00 0.00 N ATOM 65 CA PRO A 6 7.126 0.968 -3.809 1.00 0.00 C ATOM 66 C PRO A 6 6.181 0.014 -3.086 1.00 0.00 C ATOM 67 O PRO A 6 5.969 0.120 -1.893 1.00 0.00 O ATOM 68 CB PRO A 6 8.399 1.199 -3.001 1.00 0.00 C ATOM 69 CG PRO A 6 8.135 2.424 -2.183 1.00 0.00 C ATOM 70 CD PRO A 6 7.071 3.229 -2.890 1.00 0.00 C ATOM 0 HA PRO A 6 7.331 0.523 -4.783 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.621 0.342 -2.365 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.259 1.342 -3.655 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.805 2.151 -1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.046 3.011 -2.069 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.305 3.571 -2.194 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.493 4.117 -3.361 1.00 0.00 H new ATOM 78 N THR A 7 5.604 -0.911 -3.801 1.00 0.00 N ATOM 79 CA THR A 7 4.662 -1.874 -3.163 1.00 0.00 C ATOM 80 C THR A 7 5.316 -2.534 -1.954 1.00 0.00 C ATOM 81 O THR A 7 6.455 -2.264 -1.627 1.00 0.00 O ATOM 82 CB THR A 7 4.370 -2.912 -4.242 1.00 0.00 C ATOM 83 OG1 THR A 7 5.588 -3.315 -4.855 1.00 0.00 O ATOM 84 CG2 THR A 7 3.449 -2.296 -5.286 1.00 0.00 C ATOM 0 H THR A 7 5.744 -1.042 -4.803 1.00 0.00 H new ATOM 0 HA THR A 7 3.755 -1.387 -2.806 1.00 0.00 H new ATOM 0 HB THR A 7 3.889 -3.783 -3.797 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.401 -3.983 -5.547 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.235 -3.031 -6.062 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.517 -1.987 -4.812 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.934 -1.428 -5.733 1.00 0.00 H new ATOM 92 N CYS A 8 4.613 -3.409 -1.293 1.00 0.00 N ATOM 93 CA CYS A 8 5.206 -4.088 -0.117 1.00 0.00 C ATOM 94 C CYS A 8 6.070 -5.266 -0.576 1.00 0.00 C ATOM 95 O CYS A 8 6.497 -6.077 0.219 1.00 0.00 O ATOM 96 CB CYS A 8 4.019 -4.577 0.713 1.00 0.00 C ATOM 97 SG CYS A 8 3.020 -3.161 1.236 1.00 0.00 S ATOM 0 H CYS A 8 3.656 -3.681 -1.518 1.00 0.00 H new ATOM 0 HA CYS A 8 5.850 -3.425 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.412 -5.267 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.374 -5.127 1.585 1.00 0.00 H new ATOM 0 HG CYS A 8 1.902 -3.584 1.747 1.00 0.00 H new ATOM 102 N THR A 9 6.308 -5.370 -1.863 1.00 0.00 N ATOM 103 CA THR A 9 7.125 -6.493 -2.413 1.00 0.00 C ATOM 104 C THR A 9 6.360 -7.791 -2.209 1.00 0.00 C ATOM 105 O THR A 9 5.969 -8.113 -1.113 1.00 0.00 O ATOM 106 CB THR A 9 8.466 -6.494 -1.655 1.00 0.00 C ATOM 107 OG1 THR A 9 8.326 -7.192 -0.426 1.00 0.00 O ATOM 108 CG2 THR A 9 8.918 -5.054 -1.386 1.00 0.00 C ATOM 0 H THR A 9 5.964 -4.713 -2.563 1.00 0.00 H new ATOM 0 HA THR A 9 7.318 -6.383 -3.480 1.00 0.00 H new ATOM 0 HB THR A 9 9.217 -6.994 -2.266 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.377 -7.247 -0.187 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.867 -5.065 -0.850 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.042 -4.529 -2.333 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.167 -4.543 -0.784 1.00 0.00 H new ATOM 116 N TYR A 10 6.116 -8.508 -3.273 1.00 0.00 N ATOM 117 CA TYR A 10 5.332 -9.783 -3.196 1.00 0.00 C ATOM 118 C TYR A 10 5.586 -10.563 -1.893 1.00 0.00 C ATOM 119 O TYR A 10 4.712 -11.256 -1.414 1.00 0.00 O ATOM 120 CB TYR A 10 5.793 -10.591 -4.416 1.00 0.00 C ATOM 121 CG TYR A 10 5.360 -12.034 -4.280 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.179 -12.947 -3.604 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.144 -12.456 -4.827 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.781 -14.282 -3.476 1.00 0.00 C ATOM 125 CE2 TYR A 10 3.746 -13.793 -4.699 1.00 0.00 C ATOM 126 CZ TYR A 10 4.564 -14.706 -4.023 1.00 0.00 C ATOM 127 OH TYR A 10 4.171 -16.022 -3.896 1.00 0.00 O ATOM 0 H TYR A 10 6.431 -8.262 -4.211 1.00 0.00 H new ATOM 0 HA TYR A 10 4.260 -9.585 -3.196 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.373 -10.162 -5.326 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.878 -10.536 -4.509 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.118 -12.620 -3.182 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.512 -11.752 -5.348 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.413 -14.986 -2.955 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.808 -14.120 -5.122 1.00 0.00 H new ATOM 0 HH TYR A 10 3.302 -16.147 -4.331 1.00 0.00 H new ATOM 137 N ASN A 11 6.748 -10.459 -1.303 1.00 0.00 N ATOM 138 CA ASN A 11 6.982 -11.206 -0.035 1.00 0.00 C ATOM 139 C ASN A 11 5.966 -10.746 1.002 1.00 0.00 C ATOM 140 O ASN A 11 5.651 -11.452 1.938 1.00 0.00 O ATOM 141 CB ASN A 11 8.406 -10.855 0.398 1.00 0.00 C ATOM 142 CG ASN A 11 9.409 -11.540 -0.531 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.215 -12.673 -0.923 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.482 -10.895 -0.901 1.00 0.00 N ATOM 0 H ASN A 11 7.532 -9.899 -1.638 1.00 0.00 H new ATOM 0 HA ASN A 11 6.870 -12.284 -0.153 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.549 -9.775 0.371 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.573 -11.173 1.427 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.158 -11.343 -1.520 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.644 -9.943 -0.571 1.00 0.00 H new ATOM 151 N GLU A 12 5.434 -9.570 0.823 1.00 0.00 N ATOM 152 CA GLU A 12 4.415 -9.060 1.772 1.00 0.00 C ATOM 153 C GLU A 12 3.305 -10.105 1.925 1.00 0.00 C ATOM 154 O GLU A 12 2.696 -10.243 2.967 1.00 0.00 O ATOM 155 CB GLU A 12 3.871 -7.764 1.145 1.00 0.00 C ATOM 156 CG GLU A 12 3.491 -7.993 -0.328 1.00 0.00 C ATOM 157 CD GLU A 12 1.974 -8.147 -0.455 1.00 0.00 C ATOM 158 OE1 GLU A 12 1.393 -8.818 0.383 1.00 0.00 O ATOM 159 OE2 GLU A 12 1.419 -7.590 -1.388 1.00 0.00 O ATOM 0 H GLU A 12 5.664 -8.939 0.055 1.00 0.00 H new ATOM 0 HA GLU A 12 4.824 -8.868 2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.999 -7.422 1.702 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.622 -6.977 1.214 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.833 -7.155 -0.936 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.989 -8.885 -0.707 1.00 0.00 H new ATOM 166 N CYS A 13 3.049 -10.844 0.877 1.00 0.00 N ATOM 167 CA CYS A 13 1.994 -11.891 0.921 1.00 0.00 C ATOM 168 C CYS A 13 2.613 -13.283 1.125 1.00 0.00 C ATOM 169 O CYS A 13 2.038 -14.282 0.740 1.00 0.00 O ATOM 170 CB CYS A 13 1.322 -11.797 -0.452 1.00 0.00 C ATOM 171 SG CYS A 13 2.299 -12.689 -1.694 1.00 0.00 S ATOM 0 H CYS A 13 3.534 -10.763 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 13 1.295 -11.745 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.317 -12.215 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.219 -10.752 -0.743 1.00 0.00 H new ATOM 0 HG CYS A 13 1.558 -12.936 -2.733 1.00 0.00 H new ATOM 176 N ARG A 14 3.783 -13.357 1.707 1.00 0.00 N ATOM 177 CA ARG A 14 4.439 -14.688 1.912 1.00 0.00 C ATOM 178 C ARG A 14 3.452 -15.697 2.513 1.00 0.00 C ATOM 179 O ARG A 14 3.131 -15.648 3.685 1.00 0.00 O ATOM 180 CB ARG A 14 5.594 -14.424 2.881 1.00 0.00 C ATOM 181 CG ARG A 14 6.827 -15.211 2.436 1.00 0.00 C ATOM 182 CD ARG A 14 7.905 -14.244 1.933 1.00 0.00 C ATOM 183 NE ARG A 14 9.094 -15.099 1.657 1.00 0.00 N ATOM 184 CZ ARG A 14 10.192 -14.561 1.203 1.00 0.00 C ATOM 185 NH1 ARG A 14 10.738 -13.559 1.836 1.00 0.00 N ATOM 186 NH2 ARG A 14 10.745 -15.026 0.116 1.00 0.00 N ATOM 0 H ARG A 14 4.313 -12.556 2.049 1.00 0.00 H new ATOM 0 HA ARG A 14 4.785 -15.115 0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.821 -13.358 2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.308 -14.717 3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.213 -15.801 3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.557 -15.912 1.646 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.578 -13.722 1.034 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.131 -13.483 2.680 1.00 0.00 H new ATOM 0 HE ARG A 14 9.049 -16.104 1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.306 -13.196 2.686 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.597 -13.138 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.318 -15.810 -0.378 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.604 -14.606 -0.239 1.00 0.00 H new ATOM 200 N GLY A 15 2.971 -16.610 1.709 1.00 0.00 N ATOM 201 CA GLY A 15 2.005 -17.626 2.217 1.00 0.00 C ATOM 202 C GLY A 15 1.078 -18.064 1.080 1.00 0.00 C ATOM 203 O GLY A 15 1.035 -19.223 0.713 1.00 0.00 O ATOM 0 H GLY A 15 3.207 -16.695 0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.542 -18.487 2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.420 -17.209 3.037 1.00 0.00 H new ATOM 207 N CYS A 16 0.333 -17.146 0.523 1.00 0.00 N ATOM 208 CA CYS A 16 -0.595 -17.501 -0.589 1.00 0.00 C ATOM 209 C CYS A 16 0.191 -17.984 -1.814 1.00 0.00 C ATOM 210 O CYS A 16 1.333 -18.387 -1.706 1.00 0.00 O ATOM 211 CB CYS A 16 -1.345 -16.204 -0.897 1.00 0.00 C ATOM 212 SG CYS A 16 -0.172 -14.915 -1.391 1.00 0.00 S ATOM 0 H CYS A 16 0.328 -16.162 0.792 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.273 -18.312 -0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.069 -16.373 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.906 -15.881 -0.020 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.738 -14.119 -2.248 1.00 0.00 H new ATOM 217 N ARG A 17 -0.412 -17.953 -2.975 1.00 0.00 N ATOM 218 CA ARG A 17 0.299 -18.419 -4.199 1.00 0.00 C ATOM 219 C ARG A 17 -0.288 -17.750 -5.450 1.00 0.00 C ATOM 220 O ARG A 17 -0.772 -18.413 -6.347 1.00 0.00 O ATOM 221 CB ARG A 17 0.058 -19.928 -4.225 1.00 0.00 C ATOM 222 CG ARG A 17 0.713 -20.532 -5.465 1.00 0.00 C ATOM 223 CD ARG A 17 1.261 -21.923 -5.128 1.00 0.00 C ATOM 224 NE ARG A 17 0.805 -22.798 -6.244 1.00 0.00 N ATOM 225 CZ ARG A 17 0.313 -23.979 -5.987 1.00 0.00 C ATOM 226 NH1 ARG A 17 1.072 -24.903 -5.466 1.00 0.00 N ATOM 227 NH2 ARG A 17 -0.939 -24.235 -6.251 1.00 0.00 N ATOM 0 H ARG A 17 -1.366 -17.625 -3.126 1.00 0.00 H new ATOM 0 HA ARG A 17 1.360 -18.170 -4.188 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.468 -20.387 -3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.012 -20.135 -4.230 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.013 -20.602 -6.275 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.519 -19.887 -5.814 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.348 -21.912 -5.055 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.880 -22.275 -4.169 1.00 0.00 H new ATOM 0 HE ARG A 17 0.877 -22.474 -7.209 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.051 -24.703 -5.259 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.687 -25.826 -5.265 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.533 -23.512 -6.658 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.324 -25.158 -6.050 1.00 0.00 H new ATOM 241 N TYR A 18 -0.245 -16.444 -5.519 1.00 0.00 N ATOM 242 CA TYR A 18 -0.797 -15.736 -6.717 1.00 0.00 C ATOM 243 C TYR A 18 -0.058 -14.412 -6.935 1.00 0.00 C ATOM 244 O TYR A 18 1.067 -14.239 -6.508 1.00 0.00 O ATOM 245 CB TYR A 18 -2.269 -15.476 -6.389 1.00 0.00 C ATOM 246 CG TYR A 18 -2.989 -16.791 -6.214 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.206 -17.620 -7.321 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.441 -17.179 -4.949 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.874 -18.839 -7.162 1.00 0.00 C ATOM 250 CE2 TYR A 18 -4.109 -18.399 -4.788 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.326 -19.229 -5.895 1.00 0.00 C ATOM 252 OH TYR A 18 -4.986 -20.431 -5.738 1.00 0.00 O ATOM 0 H TYR A 18 0.148 -15.837 -4.800 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.681 -16.322 -7.628 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.350 -14.882 -5.479 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.734 -14.899 -7.189 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.858 -17.319 -8.298 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.275 -16.538 -4.096 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.041 -19.479 -8.016 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.457 -18.700 -3.811 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.231 -20.549 -4.796 1.00 0.00 H new ATOM 262 N LYS A 19 -0.687 -13.474 -7.591 1.00 0.00 N ATOM 263 CA LYS A 19 -0.034 -12.154 -7.835 1.00 0.00 C ATOM 264 C LYS A 19 -0.204 -11.267 -6.601 1.00 0.00 C ATOM 265 O LYS A 19 -1.201 -11.345 -5.909 1.00 0.00 O ATOM 266 CB LYS A 19 -0.770 -11.557 -9.040 1.00 0.00 C ATOM 267 CG LYS A 19 -0.760 -12.556 -10.205 1.00 0.00 C ATOM 268 CD LYS A 19 0.208 -12.071 -11.287 1.00 0.00 C ATOM 269 CE LYS A 19 0.368 -13.154 -12.358 1.00 0.00 C ATOM 270 NZ LYS A 19 1.814 -13.133 -12.712 1.00 0.00 N ATOM 0 H LYS A 19 -1.629 -13.565 -7.970 1.00 0.00 H new ATOM 0 HA LYS A 19 1.035 -12.243 -8.027 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.797 -11.314 -8.766 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.292 -10.626 -9.344 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.460 -13.542 -9.850 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.763 -12.658 -10.619 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.166 -11.152 -11.738 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.176 -11.838 -10.844 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.068 -14.131 -11.979 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.255 -12.944 -13.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.003 -13.849 -13.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.069 -12.193 -13.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.382 -13.343 -11.866 1.00 0.00 H new ATOM 284 N CYS A 20 0.762 -10.441 -6.301 1.00 0.00 N ATOM 285 CA CYS A 20 0.641 -9.575 -5.090 1.00 0.00 C ATOM 286 C CYS A 20 1.050 -8.134 -5.400 1.00 0.00 C ATOM 287 O CYS A 20 1.919 -7.882 -6.211 1.00 0.00 O ATOM 288 CB CYS A 20 1.594 -10.195 -4.067 1.00 0.00 C ATOM 289 SG CYS A 20 1.173 -11.940 -3.833 1.00 0.00 S ATOM 0 H CYS A 20 1.623 -10.328 -6.836 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.385 -9.529 -4.726 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.624 -10.101 -4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.524 -9.662 -3.119 1.00 0.00 H new ATOM 0 HG CYS A 20 2.260 -12.627 -3.644 1.00 0.00 H new ATOM 294 N ARG A 21 0.425 -7.189 -4.750 1.00 0.00 N ATOM 295 CA ARG A 21 0.761 -5.756 -4.984 1.00 0.00 C ATOM 296 C ARG A 21 0.156 -4.904 -3.874 1.00 0.00 C ATOM 297 O ARG A 21 -0.882 -5.223 -3.329 1.00 0.00 O ATOM 298 CB ARG A 21 0.129 -5.406 -6.327 1.00 0.00 C ATOM 299 CG ARG A 21 1.138 -4.644 -7.190 1.00 0.00 C ATOM 300 CD ARG A 21 2.265 -5.588 -7.617 1.00 0.00 C ATOM 301 NE ARG A 21 3.126 -4.780 -8.526 1.00 0.00 N ATOM 302 CZ ARG A 21 2.680 -4.414 -9.697 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.030 -3.289 -9.824 1.00 0.00 N ATOM 304 NH2 ARG A 21 2.881 -5.172 -10.739 1.00 0.00 N ATOM 0 H ARG A 21 -0.310 -7.351 -4.061 1.00 0.00 H new ATOM 0 HA ARG A 21 1.836 -5.576 -4.989 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.188 -6.315 -6.838 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.763 -4.799 -6.173 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.642 -4.232 -8.069 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.547 -3.802 -6.631 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.828 -5.945 -6.755 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.871 -6.467 -8.126 1.00 0.00 H new ATOM 0 HE ARG A 21 4.066 -4.512 -8.233 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.871 -2.697 -9.009 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.681 -3.002 -10.738 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.387 -6.052 -10.640 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.532 -4.885 -11.653 1.00 0.00 H new ATOM 318 N ALA A 22 0.796 -3.826 -3.538 1.00 0.00 N ATOM 319 CA ALA A 22 0.261 -2.954 -2.464 1.00 0.00 C ATOM 320 C ALA A 22 -0.264 -1.652 -3.072 1.00 0.00 C ATOM 321 O ALA A 22 0.439 -0.960 -3.784 1.00 0.00 O ATOM 322 CB ALA A 22 1.451 -2.704 -1.542 1.00 0.00 C ATOM 0 H ALA A 22 1.668 -3.510 -3.961 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.573 -3.401 -1.923 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.143 -2.064 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.813 -3.654 -1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.248 -2.215 -2.102 1.00 0.00 H new ATOM 328 N GLU A 23 -1.501 -1.325 -2.812 1.00 0.00 N ATOM 329 CA GLU A 23 -2.081 -0.080 -3.391 1.00 0.00 C ATOM 330 C GLU A 23 -2.895 0.677 -2.339 1.00 0.00 C ATOM 331 O GLU A 23 -3.165 0.176 -1.266 1.00 0.00 O ATOM 332 CB GLU A 23 -2.991 -0.565 -4.524 1.00 0.00 C ATOM 333 CG GLU A 23 -4.085 -1.479 -3.958 1.00 0.00 C ATOM 334 CD GLU A 23 -5.442 -0.776 -4.049 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.729 -0.218 -5.095 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.171 -0.811 -3.072 1.00 0.00 O ATOM 0 H GLU A 23 -2.135 -1.866 -2.224 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.311 0.607 -3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.443 0.288 -5.030 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.404 -1.103 -5.269 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.112 -2.417 -4.513 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.863 -1.729 -2.921 1.00 0.00 H new ATOM 343 N GLN A 24 -3.289 1.883 -2.647 1.00 0.00 N ATOM 344 CA GLN A 24 -4.087 2.682 -1.679 1.00 0.00 C ATOM 345 C GLN A 24 -5.501 2.105 -1.568 1.00 0.00 C ATOM 346 O GLN A 24 -6.051 1.602 -2.527 1.00 0.00 O ATOM 347 CB GLN A 24 -4.128 4.093 -2.267 1.00 0.00 C ATOM 348 CG GLN A 24 -4.126 5.124 -1.135 1.00 0.00 C ATOM 349 CD GLN A 24 -5.550 5.636 -0.902 1.00 0.00 C ATOM 350 OE1 GLN A 24 -6.169 5.313 0.092 1.00 0.00 O ATOM 351 NE2 GLN A 24 -6.098 6.428 -1.783 1.00 0.00 N ATOM 0 H GLN A 24 -3.091 2.350 -3.532 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.657 2.673 -0.678 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.268 4.251 -2.918 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.020 4.215 -2.882 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.737 4.675 -0.221 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.467 5.955 -1.388 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.578 6.699 -2.618 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.046 6.776 -1.637 1.00 0.00 H new ATOM 360 N VAL A 25 -6.092 2.175 -0.407 1.00 0.00 N ATOM 361 CA VAL A 25 -7.471 1.631 -0.241 1.00 0.00 C ATOM 362 C VAL A 25 -8.354 2.650 0.496 1.00 0.00 C ATOM 363 O VAL A 25 -8.176 2.884 1.675 1.00 0.00 O ATOM 364 CB VAL A 25 -7.303 0.347 0.583 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.670 0.669 1.940 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.672 -0.300 0.802 1.00 0.00 C ATOM 0 H VAL A 25 -5.682 2.584 0.432 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.956 1.429 -1.196 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.653 -0.340 0.041 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.556 -0.250 2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.692 1.125 1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.311 1.361 2.485 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.554 -1.212 1.387 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.321 0.393 1.338 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.118 -0.543 -0.162 1.00 0.00 H new ATOM 376 N PRO A 26 -9.281 3.231 -0.225 1.00 0.00 N ATOM 377 CA PRO A 26 -10.188 4.235 0.382 1.00 0.00 C ATOM 378 C PRO A 26 -11.210 3.551 1.287 1.00 0.00 C ATOM 379 O PRO A 26 -12.309 3.235 0.876 1.00 0.00 O ATOM 380 CB PRO A 26 -10.867 4.883 -0.820 1.00 0.00 C ATOM 381 CG PRO A 26 -10.799 3.857 -1.906 1.00 0.00 C ATOM 382 CD PRO A 26 -9.572 3.018 -1.649 1.00 0.00 C ATOM 0 HA PRO A 26 -9.667 4.960 1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.899 5.149 -0.593 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.358 5.801 -1.113 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.696 3.237 -1.907 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -10.741 4.335 -2.884 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.757 1.966 -1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.738 3.330 -2.277 1.00 0.00 H new ATOM 390 N VAL A 27 -10.853 3.331 2.521 1.00 0.00 N ATOM 391 CA VAL A 27 -11.796 2.676 3.468 1.00 0.00 C ATOM 392 C VAL A 27 -12.836 3.692 3.952 1.00 0.00 C ATOM 393 O VAL A 27 -13.918 3.334 4.374 1.00 0.00 O ATOM 394 CB VAL A 27 -10.919 2.203 4.628 1.00 0.00 C ATOM 395 CG1 VAL A 27 -11.794 1.525 5.680 1.00 0.00 C ATOM 396 CG2 VAL A 27 -9.877 1.206 4.111 1.00 0.00 C ATOM 0 H VAL A 27 -9.945 3.578 2.916 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.345 1.852 3.013 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.411 3.059 5.072 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.171 1.187 6.508 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.535 2.234 6.049 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.301 0.669 5.235 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.253 0.870 4.939 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.383 0.349 3.667 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.253 1.689 3.359 1.00 0.00 H new ATOM 406 N GLU A 28 -12.514 4.957 3.888 1.00 0.00 N ATOM 407 CA GLU A 28 -13.473 6.003 4.336 1.00 0.00 C ATOM 408 C GLU A 28 -12.945 7.391 3.960 1.00 0.00 C ATOM 409 O GLU A 28 -11.755 7.592 3.810 1.00 0.00 O ATOM 410 CB GLU A 28 -13.554 5.852 5.856 1.00 0.00 C ATOM 411 CG GLU A 28 -14.850 6.487 6.365 1.00 0.00 C ATOM 412 CD GLU A 28 -15.892 5.395 6.618 1.00 0.00 C ATOM 413 OE1 GLU A 28 -15.904 4.430 5.872 1.00 0.00 O ATOM 414 OE2 GLU A 28 -16.661 5.543 7.553 1.00 0.00 O ATOM 0 H GLU A 28 -11.622 5.310 3.542 1.00 0.00 H new ATOM 0 HA GLU A 28 -14.452 5.894 3.869 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -13.522 4.797 6.129 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.694 6.329 6.326 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -14.659 7.041 7.284 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.228 7.202 5.634 1.00 0.00 H new ATOM 421 N GLY A 29 -13.820 8.348 3.808 1.00 0.00 N ATOM 422 CA GLY A 29 -13.370 9.721 3.442 1.00 0.00 C ATOM 423 C GLY A 29 -14.236 10.258 2.303 1.00 0.00 C ATOM 424 O GLY A 29 -14.053 9.908 1.154 1.00 0.00 O ATOM 0 H GLY A 29 -14.828 8.238 3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.440 10.380 4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.323 9.703 3.139 1.00 0.00 H new ATOM 428 N ASN A 30 -15.179 11.107 2.614 1.00 0.00 N ATOM 429 CA ASN A 30 -16.060 11.674 1.555 1.00 0.00 C ATOM 430 C ASN A 30 -16.930 12.793 2.140 1.00 0.00 C ATOM 431 O ASN A 30 -16.536 13.943 2.165 1.00 0.00 O ATOM 432 CB ASN A 30 -16.909 10.492 1.067 1.00 0.00 C ATOM 433 CG ASN A 30 -17.934 10.981 0.041 1.00 0.00 C ATOM 434 OD1 ASN A 30 -17.572 11.438 -1.025 1.00 0.00 O ATOM 435 ND2 ASN A 30 -19.206 10.904 0.318 1.00 0.00 N ATOM 0 H ASN A 30 -15.377 11.433 3.560 1.00 0.00 H new ATOM 0 HA ASN A 30 -15.499 12.120 0.734 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -16.268 9.731 0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -17.418 10.025 1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -19.896 11.227 -0.360 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -19.511 10.520 1.213 1.00 0.00 H new ATOM 442 N ASP A 31 -18.105 12.472 2.607 1.00 0.00 N ATOM 443 CA ASP A 31 -18.992 13.520 3.186 1.00 0.00 C ATOM 444 C ASP A 31 -18.349 14.131 4.439 1.00 0.00 C ATOM 445 O ASP A 31 -18.172 15.330 4.515 1.00 0.00 O ATOM 446 CB ASP A 31 -20.295 12.799 3.539 1.00 0.00 C ATOM 447 CG ASP A 31 -21.349 13.090 2.469 1.00 0.00 C ATOM 448 OD1 ASP A 31 -21.472 14.241 2.085 1.00 0.00 O ATOM 449 OD2 ASP A 31 -22.014 12.156 2.052 1.00 0.00 O ATOM 0 H ASP A 31 -18.490 11.527 2.613 1.00 0.00 H new ATOM 0 HA ASP A 31 -19.164 14.341 2.490 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -20.121 11.725 3.610 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -20.652 13.129 4.515 1.00 0.00 H new ATOM 454 N PRO A 32 -18.018 13.289 5.387 1.00 0.00 N ATOM 455 CA PRO A 32 -17.390 13.774 6.640 1.00 0.00 C ATOM 456 C PRO A 32 -15.926 14.149 6.394 1.00 0.00 C ATOM 457 O PRO A 32 -15.500 14.317 5.267 1.00 0.00 O ATOM 458 CB PRO A 32 -17.489 12.577 7.580 1.00 0.00 C ATOM 459 CG PRO A 32 -17.560 11.383 6.684 1.00 0.00 C ATOM 460 CD PRO A 32 -18.192 11.829 5.389 1.00 0.00 C ATOM 0 HA PRO A 32 -17.871 14.666 7.041 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -16.624 12.523 8.241 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -18.372 12.646 8.215 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -16.564 10.977 6.506 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -18.149 10.591 7.146 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -17.705 11.369 4.529 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -19.246 11.553 5.344 1.00 0.00 H new ATOM 468 N ILE A 33 -15.155 14.276 7.438 1.00 0.00 N ATOM 469 CA ILE A 33 -13.716 14.637 7.271 1.00 0.00 C ATOM 470 C ILE A 33 -12.990 13.559 6.456 1.00 0.00 C ATOM 471 O ILE A 33 -12.939 12.407 6.841 1.00 0.00 O ATOM 472 CB ILE A 33 -13.157 14.706 8.696 1.00 0.00 C ATOM 473 CG1 ILE A 33 -11.671 15.071 8.643 1.00 0.00 C ATOM 474 CG2 ILE A 33 -13.326 13.348 9.384 1.00 0.00 C ATOM 475 CD1 ILE A 33 -11.278 15.798 9.930 1.00 0.00 C ATOM 0 H ILE A 33 -15.459 14.145 8.403 1.00 0.00 H new ATOM 0 HA ILE A 33 -13.584 15.578 6.737 1.00 0.00 H new ATOM 0 HB ILE A 33 -13.699 15.465 9.260 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -11.069 14.171 8.523 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -11.472 15.705 7.779 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.927 13.401 10.397 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -14.384 13.089 9.424 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.787 12.586 8.822 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.220 16.058 9.893 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -11.872 16.707 10.030 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.462 15.148 10.786 1.00 0.00 H new ATOM 487 N ASN A 34 -12.426 13.928 5.338 1.00 0.00 N ATOM 488 CA ASN A 34 -11.700 12.928 4.501 1.00 0.00 C ATOM 489 C ASN A 34 -10.285 12.714 5.046 1.00 0.00 C ATOM 490 O ASN A 34 -9.563 13.657 5.307 1.00 0.00 O ATOM 491 CB ASN A 34 -11.651 13.538 3.097 1.00 0.00 C ATOM 492 CG ASN A 34 -10.920 14.882 3.139 1.00 0.00 C ATOM 493 OD1 ASN A 34 -11.294 15.768 3.882 1.00 0.00 O ATOM 494 ND2 ASN A 34 -9.885 15.073 2.366 1.00 0.00 N ATOM 0 H ASN A 34 -12.436 14.878 4.967 1.00 0.00 H new ATOM 0 HA ASN A 34 -12.192 11.955 4.501 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.142 12.859 2.413 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -12.663 13.676 2.715 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.391 15.965 2.386 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.570 14.330 1.742 1.00 0.00 H new ATOM 501 N SER A 35 -9.884 11.483 5.226 1.00 0.00 N ATOM 502 CA SER A 35 -8.515 11.214 5.758 1.00 0.00 C ATOM 503 C SER A 35 -8.161 9.729 5.617 1.00 0.00 C ATOM 504 O SER A 35 -7.037 9.380 5.317 1.00 0.00 O ATOM 505 CB SER A 35 -8.578 11.610 7.231 1.00 0.00 C ATOM 506 OG SER A 35 -7.662 12.670 7.471 1.00 0.00 O ATOM 0 H SER A 35 -10.444 10.654 5.028 1.00 0.00 H new ATOM 0 HA SER A 35 -7.751 11.770 5.215 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.589 11.921 7.493 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.335 10.754 7.860 1.00 0.00 H new ATOM 0 HG SER A 35 -7.887 13.433 6.898 1.00 0.00 H new ATOM 512 N ALA A 36 -9.108 8.856 5.837 1.00 0.00 N ATOM 513 CA ALA A 36 -8.824 7.392 5.721 1.00 0.00 C ATOM 514 C ALA A 36 -8.243 7.063 4.342 1.00 0.00 C ATOM 515 O ALA A 36 -8.967 6.807 3.399 1.00 0.00 O ATOM 516 CB ALA A 36 -10.179 6.704 5.912 1.00 0.00 C ATOM 0 H ALA A 36 -10.067 9.092 6.092 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.091 7.060 6.456 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.052 5.624 5.840 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.581 6.958 6.893 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.870 7.040 5.139 1.00 0.00 H new ATOM 522 N TYR A 37 -6.941 7.063 4.220 1.00 0.00 N ATOM 523 CA TYR A 37 -6.307 6.748 2.906 1.00 0.00 C ATOM 524 C TYR A 37 -4.911 6.157 3.123 1.00 0.00 C ATOM 525 O TYR A 37 -3.937 6.874 3.253 1.00 0.00 O ATOM 526 CB TYR A 37 -6.212 8.090 2.178 1.00 0.00 C ATOM 527 CG TYR A 37 -7.600 8.592 1.858 1.00 0.00 C ATOM 528 CD1 TYR A 37 -8.396 7.909 0.931 1.00 0.00 C ATOM 529 CD2 TYR A 37 -8.091 9.741 2.492 1.00 0.00 C ATOM 530 CE1 TYR A 37 -9.683 8.376 0.636 1.00 0.00 C ATOM 531 CE2 TYR A 37 -9.379 10.206 2.197 1.00 0.00 C ATOM 532 CZ TYR A 37 -10.174 9.523 1.269 1.00 0.00 C ATOM 533 OH TYR A 37 -11.443 9.982 0.980 1.00 0.00 O ATOM 0 H TYR A 37 -6.288 7.268 4.976 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.879 6.016 2.337 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.686 8.815 2.799 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.635 7.977 1.260 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.018 7.022 0.444 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.477 10.268 3.208 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.297 7.850 -0.081 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.759 11.091 2.685 1.00 0.00 H new ATOM 0 HH TYR A 37 -12.054 9.221 0.892 1.00 0.00 H new ATOM 543 N HIS A 38 -4.805 4.855 3.167 1.00 0.00 N ATOM 544 CA HIS A 38 -3.476 4.215 3.381 1.00 0.00 C ATOM 545 C HIS A 38 -3.206 3.171 2.295 1.00 0.00 C ATOM 546 O HIS A 38 -4.049 2.892 1.464 1.00 0.00 O ATOM 547 CB HIS A 38 -3.557 3.535 4.753 1.00 0.00 C ATOM 548 CG HIS A 38 -4.978 3.147 5.075 1.00 0.00 C ATOM 549 ND1 HIS A 38 -6.047 3.878 5.530 1.00 0.00 N flip ATOM 550 CD2 HIS A 38 -5.440 1.848 4.931 1.00 0.00 C flip ATOM 551 CE1 HIS A 38 -7.156 3.049 5.667 1.00 0.00 C flip ATOM 552 NE2 HIS A 38 -6.736 1.838 5.293 1.00 0.00 N flip ATOM 0 H HIS A 38 -5.585 4.206 3.063 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.669 4.946 3.337 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.922 2.649 4.763 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.176 4.208 5.521 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -6.031 4.877 5.736 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.865 0.999 4.591 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.144 3.326 6.004 1.00 0.00 H new ATOM 560 N TYR A 39 -2.037 2.589 2.302 1.00 0.00 N ATOM 561 CA TYR A 39 -1.703 1.556 1.278 1.00 0.00 C ATOM 562 C TYR A 39 -1.750 0.162 1.914 1.00 0.00 C ATOM 563 O TYR A 39 -1.381 -0.019 3.058 1.00 0.00 O ATOM 564 CB TYR A 39 -0.282 1.893 0.821 1.00 0.00 C ATOM 565 CG TYR A 39 -0.322 2.497 -0.564 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.864 3.774 -0.755 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.185 1.781 -1.655 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.899 4.334 -2.038 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.149 2.341 -2.937 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.393 3.617 -3.128 1.00 0.00 C ATOM 571 OH TYR A 39 -0.428 4.168 -4.393 1.00 0.00 O ATOM 0 H TYR A 39 -1.296 2.785 2.975 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.404 1.553 0.443 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.179 2.591 1.520 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.333 0.993 0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.255 4.327 0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.604 0.797 -1.507 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.316 5.319 -2.186 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.539 1.789 -3.779 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.036 3.539 -5.035 1.00 0.00 H new ATOM 581 N ARG A 40 -2.200 -0.823 1.183 1.00 0.00 N ATOM 582 CA ARG A 40 -2.272 -2.203 1.750 1.00 0.00 C ATOM 583 C ARG A 40 -1.736 -3.217 0.735 1.00 0.00 C ATOM 584 O ARG A 40 -1.952 -3.088 -0.453 1.00 0.00 O ATOM 585 CB ARG A 40 -3.760 -2.451 2.029 1.00 0.00 C ATOM 586 CG ARG A 40 -4.602 -1.984 0.837 1.00 0.00 C ATOM 587 CD ARG A 40 -5.988 -2.635 0.899 1.00 0.00 C ATOM 588 NE ARG A 40 -6.464 -2.662 -0.513 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.456 -3.439 -0.854 1.00 0.00 C ATOM 590 NH1 ARG A 40 -8.505 -3.538 -0.084 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.399 -4.118 -1.968 1.00 0.00 N ATOM 0 H ARG A 40 -2.521 -0.733 0.219 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.672 -2.308 2.654 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.932 -3.511 2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.063 -1.918 2.930 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.698 -0.898 0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.106 -2.249 -0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.934 -3.640 1.317 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.665 -2.063 1.533 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.014 -2.073 -1.214 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.551 -3.008 0.786 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.279 -4.146 -0.352 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.580 -4.041 -2.571 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.174 -4.725 -2.235 1.00 0.00 H new ATOM 605 N CYS A 41 -1.046 -4.227 1.197 1.00 0.00 N ATOM 606 CA CYS A 41 -0.498 -5.253 0.261 1.00 0.00 C ATOM 607 C CYS A 41 -1.541 -6.352 0.047 1.00 0.00 C ATOM 608 O CYS A 41 -2.009 -6.963 0.988 1.00 0.00 O ATOM 609 CB CYS A 41 0.774 -5.836 0.916 1.00 0.00 C ATOM 610 SG CYS A 41 1.340 -4.829 2.320 1.00 0.00 S ATOM 0 H CYS A 41 -0.838 -4.386 2.183 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.258 -4.818 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.573 -6.852 1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.568 -5.900 0.172 1.00 0.00 H new ATOM 0 HG CYS A 41 2.318 -4.062 1.938 1.00 0.00 H new ATOM 615 N VAL A 42 -1.929 -6.595 -1.179 1.00 0.00 N ATOM 616 CA VAL A 42 -2.958 -7.633 -1.439 1.00 0.00 C ATOM 617 C VAL A 42 -2.427 -8.725 -2.371 1.00 0.00 C ATOM 618 O VAL A 42 -1.537 -8.504 -3.167 1.00 0.00 O ATOM 619 CB VAL A 42 -4.097 -6.877 -2.114 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.747 -5.924 -1.112 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.563 -6.076 -3.308 1.00 0.00 C ATOM 0 H VAL A 42 -1.575 -6.117 -2.008 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.264 -8.137 -0.522 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.837 -7.595 -2.467 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.561 -5.385 -1.597 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.141 -6.494 -0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.004 -5.212 -0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.385 -5.540 -3.783 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.816 -5.362 -2.962 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.109 -6.756 -4.029 1.00 0.00 H new ATOM 631 N CYS A 43 -2.982 -9.903 -2.272 1.00 0.00 N ATOM 632 CA CYS A 43 -2.542 -11.025 -3.136 1.00 0.00 C ATOM 633 C CYS A 43 -3.692 -11.471 -4.046 1.00 0.00 C ATOM 634 O CYS A 43 -4.557 -12.224 -3.642 1.00 0.00 O ATOM 635 CB CYS A 43 -2.164 -12.137 -2.159 1.00 0.00 C ATOM 636 SG CYS A 43 -1.606 -13.593 -3.080 1.00 0.00 S ATOM 0 H CYS A 43 -3.731 -10.134 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.712 -10.753 -3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.375 -11.794 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.021 -12.395 -1.537 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.814 -14.302 -2.332 1.00 0.00 H new ATOM 641 N HIS A 44 -3.706 -11.016 -5.270 1.00 0.00 N ATOM 642 CA HIS A 44 -4.799 -11.418 -6.206 1.00 0.00 C ATOM 643 C HIS A 44 -4.237 -12.309 -7.314 1.00 0.00 C ATOM 644 O HIS A 44 -3.046 -12.519 -7.407 1.00 0.00 O ATOM 645 CB HIS A 44 -5.338 -10.114 -6.794 1.00 0.00 C ATOM 646 CG HIS A 44 -5.791 -9.206 -5.683 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.335 -9.694 -4.505 1.00 0.00 N ATOM 648 CD2 HIS A 44 -5.787 -7.839 -5.556 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.633 -8.637 -3.728 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.319 -7.481 -4.320 1.00 0.00 N ATOM 0 H HIS A 44 -3.009 -10.384 -5.663 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.581 -11.983 -5.700 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.565 -9.623 -7.385 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.169 -10.324 -7.467 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.426 -7.146 -6.302 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.073 -8.714 -2.745 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.442 -6.540 -3.947 1.00 0.00 H new ATOM 658 N ARG A 45 -5.088 -12.834 -8.151 1.00 0.00 N ATOM 659 CA ARG A 45 -4.607 -13.712 -9.251 1.00 0.00 C ATOM 660 C ARG A 45 -4.415 -12.898 -10.533 1.00 0.00 C ATOM 661 O ARG A 45 -4.294 -13.505 -11.584 1.00 0.00 O ATOM 662 CB ARG A 45 -5.708 -14.758 -9.435 1.00 0.00 C ATOM 663 CG ARG A 45 -5.189 -15.897 -10.316 1.00 0.00 C ATOM 664 CD ARG A 45 -6.107 -17.114 -10.174 1.00 0.00 C ATOM 665 NE ARG A 45 -6.215 -17.679 -11.549 1.00 0.00 N ATOM 666 CZ ARG A 45 -6.679 -18.887 -11.724 1.00 0.00 C ATOM 667 NH1 ARG A 45 -5.887 -19.916 -11.586 1.00 0.00 N ATOM 668 NH2 ARG A 45 -7.933 -19.067 -12.037 1.00 0.00 N ATOM 669 OXT ARG A 45 -4.394 -11.682 -10.441 1.00 0.00 O ATOM 0 H ARG A 45 -6.098 -12.692 -8.120 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.645 -14.171 -9.022 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.020 -15.147 -8.466 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.585 -14.301 -9.893 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.151 -15.577 -11.357 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.172 -16.160 -10.026 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.691 -17.843 -9.479 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.085 -16.828 -9.787 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.926 -17.122 -12.353 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.907 -19.776 -11.342 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.249 -20.860 -11.723 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.552 -18.264 -12.145 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.294 -20.011 -12.173 1.00 0.00 H new