USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 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 -150:sc= -11! USER MOD Set 1.2: A 16 CYS SG : rot 175:sc= -7.44! USER MOD Set 1.3: A 20 CYS SG : rot 175:sc= -9.84! USER MOD Set 1.4: A 43 CYS SG : rot 121:sc= -7.31! USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc= -0.139 K(o=-0.14,f=-1) USER MOD Set 3.1: A 8 CYS SG : rot -153:sc= -6.61! USER MOD Set 3.2: A 41 CYS SG : rot -82:sc= -5.1! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00176 USER MOD Single : A 9 THR OG1 : rot -76:sc= -1.62! 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= -0.582 K(o=-0.58,f=-2.6!) USER MOD Single : A 30 ASN : amide:sc= -0.834 X(o=-0.83,f=-1.1) USER MOD Single : A 34 ASN : amide:sc= -0.269 K(o=-0.27,f=-4.9!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 150:sc= -2.12 USER MOD Single : A 38 HIS : no HE2:sc= -8.89! C(o=-8.9!,f=-14!) USER MOD Single : A 39 TYR OH : rot 180:sc=-0.00187 USER MOD Single : A 44 HIS : no HE2:sc= -3.73 K(o=-3.7,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 4.996 4.328 -2.598 1.00 0.00 N ATOM 55 CA ALA A 5 5.402 4.110 -4.019 1.00 0.00 C ATOM 56 C ALA A 5 6.014 2.712 -4.202 1.00 0.00 C ATOM 57 O ALA A 5 5.659 2.003 -5.122 1.00 0.00 O ATOM 58 CB ALA A 5 6.443 5.190 -4.309 1.00 0.00 C ATOM 0 HA ALA A 5 4.550 4.170 -4.696 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.790 5.094 -5.338 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.996 6.174 -4.167 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.287 5.074 -3.629 1.00 0.00 H new ATOM 64 N PRO A 6 6.915 2.354 -3.316 1.00 0.00 N ATOM 65 CA PRO A 6 7.561 1.029 -3.397 1.00 0.00 C ATOM 66 C PRO A 6 6.606 -0.028 -2.854 1.00 0.00 C ATOM 67 O PRO A 6 6.441 -0.175 -1.659 1.00 0.00 O ATOM 68 CB PRO A 6 8.795 1.171 -2.513 1.00 0.00 C ATOM 69 CG PRO A 6 8.467 2.264 -1.545 1.00 0.00 C ATOM 70 CD PRO A 6 7.402 3.131 -2.172 1.00 0.00 C ATOM 0 HA PRO A 6 7.821 0.725 -4.411 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.015 0.239 -1.993 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.675 1.421 -3.105 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.113 1.846 -0.602 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.355 2.854 -1.319 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.598 3.343 -1.467 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.809 4.091 -2.490 1.00 0.00 H new ATOM 78 N THR A 7 5.961 -0.746 -3.732 1.00 0.00 N ATOM 79 CA THR A 7 4.987 -1.792 -3.302 1.00 0.00 C ATOM 80 C THR A 7 5.481 -2.554 -2.079 1.00 0.00 C ATOM 81 O THR A 7 6.666 -2.666 -1.832 1.00 0.00 O ATOM 82 CB THR A 7 4.867 -2.722 -4.498 1.00 0.00 C ATOM 83 OG1 THR A 7 6.154 -2.952 -5.056 1.00 0.00 O ATOM 84 CG2 THR A 7 3.969 -2.057 -5.525 1.00 0.00 C ATOM 0 H THR A 7 6.068 -0.652 -4.742 1.00 0.00 H new ATOM 0 HA THR A 7 4.032 -1.354 -3.012 1.00 0.00 H new ATOM 0 HB THR A 7 4.444 -3.679 -4.194 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.074 -3.553 -5.826 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.867 -2.707 -6.394 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.986 -1.879 -5.088 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.407 -1.107 -5.831 1.00 0.00 H new ATOM 92 N CYS A 8 4.568 -3.076 -1.314 1.00 0.00 N ATOM 93 CA CYS A 8 4.956 -3.834 -0.099 1.00 0.00 C ATOM 94 C CYS A 8 5.889 -4.992 -0.475 1.00 0.00 C ATOM 95 O CYS A 8 6.587 -5.525 0.360 1.00 0.00 O ATOM 96 CB CYS A 8 3.636 -4.369 0.465 1.00 0.00 C ATOM 97 SG CYS A 8 3.448 -3.872 2.194 1.00 0.00 S ATOM 0 H CYS A 8 3.564 -3.009 -1.480 1.00 0.00 H new ATOM 0 HA CYS A 8 5.491 -3.218 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.800 -3.989 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.613 -5.456 0.387 1.00 0.00 H new ATOM 0 HG CYS A 8 2.701 -4.736 2.815 1.00 0.00 H new ATOM 102 N THR A 9 5.864 -5.380 -1.731 1.00 0.00 N ATOM 103 CA THR A 9 6.691 -6.515 -2.268 1.00 0.00 C ATOM 104 C THR A 9 5.888 -7.801 -2.124 1.00 0.00 C ATOM 105 O THR A 9 5.558 -8.219 -1.036 1.00 0.00 O ATOM 106 CB THR A 9 8.017 -6.589 -1.486 1.00 0.00 C ATOM 107 OG1 THR A 9 7.794 -7.158 -0.205 1.00 0.00 O ATOM 108 CG2 THR A 9 8.628 -5.190 -1.343 1.00 0.00 C ATOM 0 H THR A 9 5.277 -4.935 -2.437 1.00 0.00 H new ATOM 0 HA THR A 9 6.929 -6.364 -3.321 1.00 0.00 H new ATOM 0 HB THR A 9 8.715 -7.220 -2.037 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.369 -6.495 0.378 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.564 -5.257 -0.789 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.821 -4.774 -2.332 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.934 -4.543 -0.806 1.00 0.00 H new ATOM 116 N TYR A 10 5.542 -8.406 -3.228 1.00 0.00 N ATOM 117 CA TYR A 10 4.720 -9.654 -3.199 1.00 0.00 C ATOM 118 C TYR A 10 5.127 -10.588 -2.047 1.00 0.00 C ATOM 119 O TYR A 10 4.320 -11.336 -1.540 1.00 0.00 O ATOM 120 CB TYR A 10 4.956 -10.317 -4.566 1.00 0.00 C ATOM 121 CG TYR A 10 6.101 -11.303 -4.483 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.854 -12.630 -4.114 1.00 0.00 C ATOM 123 CD2 TYR A 10 7.407 -10.888 -4.770 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.910 -13.543 -4.033 1.00 0.00 C ATOM 125 CE2 TYR A 10 8.465 -11.801 -4.689 1.00 0.00 C ATOM 126 CZ TYR A 10 8.217 -13.130 -4.320 1.00 0.00 C ATOM 127 OH TYR A 10 9.260 -14.030 -4.240 1.00 0.00 O ATOM 0 H TYR A 10 5.797 -8.085 -4.162 1.00 0.00 H new ATOM 0 HA TYR A 10 3.667 -9.433 -3.026 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.050 -10.829 -4.891 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.177 -9.555 -5.314 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.847 -12.949 -3.892 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.598 -9.864 -5.054 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.718 -14.567 -3.749 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.472 -11.481 -4.911 1.00 0.00 H new ATOM 0 HH TYR A 10 10.099 -13.580 -4.472 1.00 0.00 H new ATOM 137 N ASN A 11 6.362 -10.553 -1.624 1.00 0.00 N ATOM 138 CA ASN A 11 6.784 -11.444 -0.508 1.00 0.00 C ATOM 139 C ASN A 11 5.920 -11.167 0.713 1.00 0.00 C ATOM 140 O ASN A 11 5.801 -11.993 1.597 1.00 0.00 O ATOM 141 CB ASN A 11 8.247 -11.094 -0.235 1.00 0.00 C ATOM 142 CG ASN A 11 9.153 -12.056 -1.004 1.00 0.00 C ATOM 143 OD1 ASN A 11 8.888 -13.240 -1.070 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.223 -11.594 -1.593 1.00 0.00 N ATOM 0 H ASN A 11 7.092 -9.949 -2.001 1.00 0.00 H new ATOM 0 HA ASN A 11 6.673 -12.501 -0.751 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.449 -10.067 -0.538 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.454 -11.158 0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.835 -12.227 -2.108 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.446 -10.600 -1.538 1.00 0.00 H new ATOM 151 N GLU A 12 5.298 -10.018 0.764 1.00 0.00 N ATOM 152 CA GLU A 12 4.427 -9.717 1.925 1.00 0.00 C ATOM 153 C GLU A 12 3.373 -10.821 2.045 1.00 0.00 C ATOM 154 O GLU A 12 2.927 -11.164 3.121 1.00 0.00 O ATOM 155 CB GLU A 12 3.760 -8.368 1.614 1.00 0.00 C ATOM 156 CG GLU A 12 4.793 -7.226 1.550 1.00 0.00 C ATOM 157 CD GLU A 12 6.070 -7.589 2.320 1.00 0.00 C ATOM 158 OE1 GLU A 12 6.894 -8.296 1.765 1.00 0.00 O ATOM 159 OE2 GLU A 12 6.198 -7.151 3.450 1.00 0.00 O ATOM 0 H GLU A 12 5.358 -9.285 0.057 1.00 0.00 H new ATOM 0 HA GLU A 12 4.980 -9.669 2.863 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.230 -8.434 0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.016 -8.144 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.040 -7.014 0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.360 -6.317 1.967 1.00 0.00 H new ATOM 166 N CYS A 13 2.983 -11.378 0.926 1.00 0.00 N ATOM 167 CA CYS A 13 1.967 -12.464 0.930 1.00 0.00 C ATOM 168 C CYS A 13 2.652 -13.837 0.911 1.00 0.00 C ATOM 169 O CYS A 13 2.103 -14.804 0.420 1.00 0.00 O ATOM 170 CB CYS A 13 1.164 -12.235 -0.357 1.00 0.00 C ATOM 171 SG CYS A 13 2.047 -12.915 -1.788 1.00 0.00 S ATOM 0 H CYS A 13 3.331 -11.121 0.002 1.00 0.00 H new ATOM 0 HA CYS A 13 1.336 -12.448 1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.185 -12.705 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.994 -11.168 -0.501 1.00 0.00 H new ATOM 0 HG CYS A 13 1.749 -12.226 -2.849 1.00 0.00 H new ATOM 176 N ARG A 14 3.851 -13.924 1.429 1.00 0.00 N ATOM 177 CA ARG A 14 4.584 -15.230 1.432 1.00 0.00 C ATOM 178 C ARG A 14 3.672 -16.364 1.916 1.00 0.00 C ATOM 179 O ARG A 14 3.498 -16.574 3.101 1.00 0.00 O ATOM 180 CB ARG A 14 5.749 -15.026 2.401 1.00 0.00 C ATOM 181 CG ARG A 14 6.679 -16.240 2.353 1.00 0.00 C ATOM 182 CD ARG A 14 6.290 -17.229 3.454 1.00 0.00 C ATOM 183 NE ARG A 14 7.436 -18.177 3.544 1.00 0.00 N ATOM 184 CZ ARG A 14 7.890 -18.544 4.712 1.00 0.00 C ATOM 185 NH1 ARG A 14 7.097 -19.133 5.565 1.00 0.00 N ATOM 186 NH2 ARG A 14 9.136 -18.321 5.026 1.00 0.00 N ATOM 0 H ARG A 14 4.357 -13.145 1.852 1.00 0.00 H new ATOM 0 HA ARG A 14 4.923 -15.510 0.435 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.300 -14.123 2.137 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.372 -14.885 3.414 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.614 -16.722 1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.714 -15.923 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.125 -16.718 4.403 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.365 -17.750 3.207 1.00 0.00 H new ATOM 0 HE ARG A 14 7.866 -18.539 2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.122 -19.307 5.319 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.452 -19.420 6.477 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.755 -17.860 4.359 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.491 -18.607 5.938 1.00 0.00 H new ATOM 200 N GLY A 15 3.088 -17.093 1.001 1.00 0.00 N ATOM 201 CA GLY A 15 2.183 -18.212 1.391 1.00 0.00 C ATOM 202 C GLY A 15 1.287 -18.579 0.205 1.00 0.00 C ATOM 203 O GLY A 15 1.360 -19.671 -0.322 1.00 0.00 O ATOM 0 H GLY A 15 3.200 -16.960 -0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.769 -19.078 1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.572 -17.920 2.245 1.00 0.00 H new ATOM 207 N CYS A 16 0.443 -17.674 -0.215 1.00 0.00 N ATOM 208 CA CYS A 16 -0.459 -17.966 -1.366 1.00 0.00 C ATOM 209 C CYS A 16 0.357 -18.189 -2.645 1.00 0.00 C ATOM 210 O CYS A 16 1.566 -18.058 -2.649 1.00 0.00 O ATOM 211 CB CYS A 16 -1.348 -16.724 -1.493 1.00 0.00 C ATOM 212 SG CYS A 16 -0.325 -15.254 -1.770 1.00 0.00 S ATOM 0 H CYS A 16 0.340 -16.744 0.191 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.045 -18.872 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.048 -16.851 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.942 -16.598 -0.588 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.091 -14.226 -1.985 1.00 0.00 H new ATOM 217 N ARG A 17 -0.293 -18.535 -3.727 1.00 0.00 N ATOM 218 CA ARG A 17 0.449 -18.778 -5.004 1.00 0.00 C ATOM 219 C ARG A 17 -0.154 -17.940 -6.133 1.00 0.00 C ATOM 220 O ARG A 17 -0.701 -18.467 -7.083 1.00 0.00 O ATOM 221 CB ARG A 17 0.262 -20.270 -5.310 1.00 0.00 C ATOM 222 CG ARG A 17 0.587 -21.117 -4.077 1.00 0.00 C ATOM 223 CD ARG A 17 2.067 -21.503 -4.095 1.00 0.00 C ATOM 224 NE ARG A 17 2.107 -22.841 -4.749 1.00 0.00 N ATOM 225 CZ ARG A 17 3.225 -23.285 -5.252 1.00 0.00 C ATOM 226 NH1 ARG A 17 4.257 -23.472 -4.477 1.00 0.00 N ATOM 227 NH2 ARG A 17 3.309 -23.545 -6.527 1.00 0.00 N ATOM 0 H ARG A 17 -1.304 -18.660 -3.783 1.00 0.00 H new ATOM 0 HA ARG A 17 1.501 -18.505 -4.916 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.765 -20.456 -5.626 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.908 -20.561 -6.138 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.357 -20.559 -3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.033 -22.013 -4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.658 -20.774 -4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.477 -21.544 -3.086 1.00 0.00 H new ATOM 0 HE ARG A 17 1.261 -23.409 -4.803 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.189 -23.271 -3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.133 -23.819 -4.868 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.500 -23.401 -7.131 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.184 -23.892 -6.920 1.00 0.00 H new ATOM 241 N TYR A 18 -0.071 -16.640 -6.040 1.00 0.00 N ATOM 242 CA TYR A 18 -0.652 -15.780 -7.112 1.00 0.00 C ATOM 243 C TYR A 18 0.131 -14.470 -7.233 1.00 0.00 C ATOM 244 O TYR A 18 1.290 -14.392 -6.879 1.00 0.00 O ATOM 245 CB TYR A 18 -2.085 -15.509 -6.660 1.00 0.00 C ATOM 246 CG TYR A 18 -2.836 -16.813 -6.577 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.368 -17.382 -7.738 1.00 0.00 C ATOM 248 CD2 TYR A 18 -2.997 -17.454 -5.344 1.00 0.00 C ATOM 249 CE1 TYR A 18 -4.064 -18.592 -7.669 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.693 -18.665 -5.274 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.227 -19.234 -6.436 1.00 0.00 C ATOM 252 OH TYR A 18 -4.914 -20.429 -6.367 1.00 0.00 O ATOM 0 H TYR A 18 0.372 -16.137 -5.271 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.613 -16.258 -8.091 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.085 -15.014 -5.689 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.579 -14.836 -7.361 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.241 -16.886 -8.689 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.585 -17.014 -4.448 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.475 -19.031 -8.566 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.818 -19.161 -4.323 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.935 -20.741 -5.438 1.00 0.00 H new ATOM 262 N LYS A 19 -0.500 -13.445 -7.736 1.00 0.00 N ATOM 263 CA LYS A 19 0.194 -12.135 -7.890 1.00 0.00 C ATOM 264 C LYS A 19 -0.130 -11.239 -6.694 1.00 0.00 C ATOM 265 O LYS A 19 -1.214 -11.292 -6.150 1.00 0.00 O ATOM 266 CB LYS A 19 -0.369 -11.547 -9.186 1.00 0.00 C ATOM 267 CG LYS A 19 -0.157 -12.540 -10.336 1.00 0.00 C ATOM 268 CD LYS A 19 0.973 -12.042 -11.243 1.00 0.00 C ATOM 269 CE LYS A 19 1.593 -13.227 -11.992 1.00 0.00 C ATOM 270 NZ LYS A 19 2.984 -13.330 -11.468 1.00 0.00 N ATOM 0 H LYS A 19 -1.471 -13.458 -8.048 1.00 0.00 H new ATOM 0 HA LYS A 19 1.279 -12.230 -7.930 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.431 -11.332 -9.069 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.124 -10.602 -9.413 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.089 -13.525 -9.939 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.077 -12.649 -10.910 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.587 -11.312 -11.954 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.734 -11.537 -10.648 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.034 -14.145 -11.810 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.588 -13.059 -13.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.473 -14.121 -11.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.494 -12.445 -11.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.957 -13.497 -10.442 1.00 0.00 H new ATOM 284 N CYS A 20 0.802 -10.432 -6.265 1.00 0.00 N ATOM 285 CA CYS A 20 0.534 -9.554 -5.088 1.00 0.00 C ATOM 286 C CYS A 20 1.020 -8.126 -5.352 1.00 0.00 C ATOM 287 O CYS A 20 2.006 -7.907 -6.028 1.00 0.00 O ATOM 288 CB CYS A 20 1.317 -10.194 -3.943 1.00 0.00 C ATOM 289 SG CYS A 20 0.740 -11.891 -3.702 1.00 0.00 S ATOM 0 H CYS A 20 1.732 -10.342 -6.675 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.530 -9.475 -4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.383 -10.189 -4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.182 -9.618 -3.028 1.00 0.00 H new ATOM 0 HG CYS A 20 1.469 -12.473 -2.796 1.00 0.00 H new ATOM 294 N ARG A 21 0.328 -7.155 -4.819 1.00 0.00 N ATOM 295 CA ARG A 21 0.730 -5.736 -5.026 1.00 0.00 C ATOM 296 C ARG A 21 -0.027 -4.851 -4.043 1.00 0.00 C ATOM 297 O ARG A 21 -1.194 -5.065 -3.774 1.00 0.00 O ATOM 298 CB ARG A 21 0.327 -5.413 -6.467 1.00 0.00 C ATOM 299 CG ARG A 21 1.580 -5.324 -7.344 1.00 0.00 C ATOM 300 CD ARG A 21 1.873 -3.859 -7.674 1.00 0.00 C ATOM 301 NE ARG A 21 2.926 -3.903 -8.727 1.00 0.00 N ATOM 302 CZ ARG A 21 3.274 -2.809 -9.346 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.357 -1.995 -9.795 1.00 0.00 N ATOM 304 NH2 ARG A 21 4.537 -2.529 -9.515 1.00 0.00 N ATOM 0 H ARG A 21 -0.505 -7.286 -4.245 1.00 0.00 H new ATOM 0 HA ARG A 21 1.795 -5.569 -4.863 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.343 -6.183 -6.849 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.220 -4.471 -6.500 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.431 -5.768 -6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.434 -5.892 -8.263 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.979 -3.349 -8.032 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.218 -3.318 -6.793 1.00 0.00 H new ATOM 0 HE ARG A 21 3.374 -4.788 -8.964 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.370 -2.215 -9.661 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.628 -1.139 -10.279 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.252 -3.166 -9.163 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.809 -1.674 -9.999 1.00 0.00 H new ATOM 318 N ALA A 22 0.623 -3.866 -3.501 1.00 0.00 N ATOM 319 CA ALA A 22 -0.063 -2.975 -2.531 1.00 0.00 C ATOM 320 C ALA A 22 -0.755 -1.828 -3.273 1.00 0.00 C ATOM 321 O ALA A 22 -0.312 -1.401 -4.322 1.00 0.00 O ATOM 322 CB ALA A 22 1.052 -2.461 -1.628 1.00 0.00 C ATOM 0 H ALA A 22 1.600 -3.638 -3.687 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.840 -3.484 -1.960 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.633 -1.791 -0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.537 -3.303 -1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.785 -1.921 -2.227 1.00 0.00 H new ATOM 328 N GLU A 23 -1.847 -1.335 -2.748 1.00 0.00 N ATOM 329 CA GLU A 23 -2.570 -0.228 -3.440 1.00 0.00 C ATOM 330 C GLU A 23 -2.996 0.860 -2.453 1.00 0.00 C ATOM 331 O GLU A 23 -3.121 0.625 -1.265 1.00 0.00 O ATOM 332 CB GLU A 23 -3.808 -0.891 -4.046 1.00 0.00 C ATOM 333 CG GLU A 23 -3.512 -1.312 -5.484 1.00 0.00 C ATOM 334 CD GLU A 23 -4.006 -0.231 -6.446 1.00 0.00 C ATOM 335 OE1 GLU A 23 -3.464 0.860 -6.408 1.00 0.00 O ATOM 336 OE2 GLU A 23 -4.920 -0.514 -7.204 1.00 0.00 O ATOM 0 H GLU A 23 -2.267 -1.650 -1.874 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.939 0.257 -4.185 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.094 -1.760 -3.454 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.650 -0.199 -4.025 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.441 -1.468 -5.615 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.002 -2.261 -5.704 1.00 0.00 H new ATOM 343 N GLN A 24 -3.235 2.046 -2.949 1.00 0.00 N ATOM 344 CA GLN A 24 -3.675 3.159 -2.068 1.00 0.00 C ATOM 345 C GLN A 24 -5.195 3.141 -1.961 1.00 0.00 C ATOM 346 O GLN A 24 -5.865 4.111 -2.259 1.00 0.00 O ATOM 347 CB GLN A 24 -3.199 4.438 -2.758 1.00 0.00 C ATOM 348 CG GLN A 24 -2.920 5.515 -1.706 1.00 0.00 C ATOM 349 CD GLN A 24 -2.444 6.795 -2.398 1.00 0.00 C ATOM 350 OE1 GLN A 24 -1.323 6.869 -2.861 1.00 0.00 O ATOM 351 NE2 GLN A 24 -3.255 7.813 -2.489 1.00 0.00 N ATOM 0 H GLN A 24 -3.142 2.289 -3.935 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.271 3.081 -1.059 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.297 4.237 -3.336 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.956 4.788 -3.460 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.822 5.716 -1.128 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.163 5.165 -1.004 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.196 7.752 -2.101 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.948 8.670 -2.949 1.00 0.00 H new ATOM 360 N VAL A 25 -5.738 2.034 -1.543 1.00 0.00 N ATOM 361 CA VAL A 25 -7.221 1.918 -1.414 1.00 0.00 C ATOM 362 C VAL A 25 -7.789 3.119 -0.636 1.00 0.00 C ATOM 363 O VAL A 25 -7.279 3.475 0.407 1.00 0.00 O ATOM 364 CB VAL A 25 -7.451 0.603 -0.655 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.520 0.525 0.559 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.901 0.529 -0.181 1.00 0.00 C ATOM 0 H VAL A 25 -5.217 1.197 -1.283 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.724 1.916 -2.381 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.240 -0.230 -1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.692 -0.411 1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.483 0.568 0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.722 1.363 1.227 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.061 -0.405 0.357 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.111 1.369 0.481 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.568 0.570 -1.042 1.00 0.00 H new ATOM 376 N PRO A 26 -8.831 3.708 -1.176 1.00 0.00 N ATOM 377 CA PRO A 26 -9.463 4.882 -0.521 1.00 0.00 C ATOM 378 C PRO A 26 -10.248 4.447 0.719 1.00 0.00 C ATOM 379 O PRO A 26 -11.007 3.497 0.683 1.00 0.00 O ATOM 380 CB PRO A 26 -10.405 5.428 -1.589 1.00 0.00 C ATOM 381 CG PRO A 26 -10.709 4.261 -2.473 1.00 0.00 C ATOM 382 CD PRO A 26 -9.511 3.349 -2.430 1.00 0.00 C ATOM 0 HA PRO A 26 -8.737 5.620 -0.180 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.314 5.833 -1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -9.938 6.237 -2.151 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.602 3.740 -2.129 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -10.905 4.591 -3.493 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.808 2.300 -2.436 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.863 3.502 -3.293 1.00 0.00 H new ATOM 390 N VAL A 27 -10.072 5.135 1.813 1.00 0.00 N ATOM 391 CA VAL A 27 -10.808 4.766 3.058 1.00 0.00 C ATOM 392 C VAL A 27 -11.121 6.023 3.879 1.00 0.00 C ATOM 393 O VAL A 27 -11.398 5.949 5.061 1.00 0.00 O ATOM 394 CB VAL A 27 -9.856 3.847 3.824 1.00 0.00 C ATOM 395 CG1 VAL A 27 -10.522 3.382 5.122 1.00 0.00 C ATOM 396 CG2 VAL A 27 -9.519 2.627 2.964 1.00 0.00 C ATOM 0 H VAL A 27 -9.450 5.938 1.900 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.760 4.279 2.847 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.942 4.393 4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.841 2.727 5.666 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.762 4.248 5.738 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.437 2.839 4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.840 1.973 3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.434 2.084 2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.042 2.954 2.040 1.00 0.00 H new ATOM 406 N GLU A 28 -11.077 7.177 3.265 1.00 0.00 N ATOM 407 CA GLU A 28 -11.372 8.431 4.011 1.00 0.00 C ATOM 408 C GLU A 28 -11.504 9.614 3.045 1.00 0.00 C ATOM 409 O GLU A 28 -10.529 10.242 2.680 1.00 0.00 O ATOM 410 CB GLU A 28 -10.174 8.632 4.942 1.00 0.00 C ATOM 411 CG GLU A 28 -10.381 9.895 5.781 1.00 0.00 C ATOM 412 CD GLU A 28 -11.443 9.631 6.850 1.00 0.00 C ATOM 413 OE1 GLU A 28 -11.225 8.754 7.670 1.00 0.00 O ATOM 414 OE2 GLU A 28 -12.456 10.309 6.831 1.00 0.00 O ATOM 0 H GLU A 28 -10.849 7.303 2.279 1.00 0.00 H new ATOM 0 HA GLU A 28 -12.311 8.367 4.560 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.058 7.766 5.593 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.257 8.717 4.358 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.443 10.190 6.251 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.691 10.722 5.142 1.00 0.00 H new ATOM 421 N GLY A 29 -12.705 9.926 2.637 1.00 0.00 N ATOM 422 CA GLY A 29 -12.909 11.071 1.703 1.00 0.00 C ATOM 423 C GLY A 29 -12.109 10.854 0.420 1.00 0.00 C ATOM 424 O GLY A 29 -11.332 9.924 0.308 1.00 0.00 O ATOM 0 H GLY A 29 -13.556 9.436 2.911 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.968 11.173 1.467 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.598 12.000 2.181 1.00 0.00 H new ATOM 428 N ASN A 30 -12.291 11.711 -0.552 1.00 0.00 N ATOM 429 CA ASN A 30 -11.543 11.569 -1.833 1.00 0.00 C ATOM 430 C ASN A 30 -11.815 12.768 -2.742 1.00 0.00 C ATOM 431 O ASN A 30 -10.938 13.248 -3.434 1.00 0.00 O ATOM 432 CB ASN A 30 -12.067 10.278 -2.469 1.00 0.00 C ATOM 433 CG ASN A 30 -13.573 10.398 -2.716 1.00 0.00 C ATOM 434 OD1 ASN A 30 -13.994 10.825 -3.773 1.00 0.00 O ATOM 435 ND2 ASN A 30 -14.407 10.037 -1.780 1.00 0.00 N ATOM 0 H ASN A 30 -12.929 12.506 -0.511 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.465 11.530 -1.675 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.549 10.088 -3.409 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.862 9.430 -1.815 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.412 10.113 -1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.054 9.679 -0.893 1.00 0.00 H new ATOM 442 N ASP A 31 -13.023 13.253 -2.742 1.00 0.00 N ATOM 443 CA ASP A 31 -13.366 14.423 -3.602 1.00 0.00 C ATOM 444 C ASP A 31 -12.455 15.614 -3.275 1.00 0.00 C ATOM 445 O ASP A 31 -11.784 16.132 -4.145 1.00 0.00 O ATOM 446 CB ASP A 31 -14.826 14.750 -3.279 1.00 0.00 C ATOM 447 CG ASP A 31 -15.733 14.187 -4.374 1.00 0.00 C ATOM 448 OD1 ASP A 31 -15.901 12.980 -4.413 1.00 0.00 O ATOM 449 OD2 ASP A 31 -16.244 14.973 -5.154 1.00 0.00 O ATOM 0 H ASP A 31 -13.793 12.889 -2.181 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.228 14.205 -4.661 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -15.099 14.325 -2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -14.959 15.829 -3.202 1.00 0.00 H new ATOM 454 N PRO A 32 -12.452 16.010 -2.025 1.00 0.00 N ATOM 455 CA PRO A 32 -11.601 17.147 -1.599 1.00 0.00 C ATOM 456 C PRO A 32 -10.137 16.710 -1.544 1.00 0.00 C ATOM 457 O PRO A 32 -9.752 15.725 -2.144 1.00 0.00 O ATOM 458 CB PRO A 32 -12.120 17.481 -0.202 1.00 0.00 C ATOM 459 CG PRO A 32 -12.731 16.212 0.298 1.00 0.00 C ATOM 460 CD PRO A 32 -13.224 15.450 -0.906 1.00 0.00 C ATOM 0 HA PRO A 32 -11.646 17.999 -2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.312 17.814 0.450 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -12.854 18.286 -0.236 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -11.999 15.624 0.852 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -13.553 16.424 0.982 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -13.051 14.379 -0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -14.295 15.586 -1.053 1.00 0.00 H new ATOM 468 N ILE A 33 -9.318 17.433 -0.827 1.00 0.00 N ATOM 469 CA ILE A 33 -7.873 17.060 -0.725 1.00 0.00 C ATOM 470 C ILE A 33 -7.730 15.584 -0.343 1.00 0.00 C ATOM 471 O ILE A 33 -8.685 14.940 0.043 1.00 0.00 O ATOM 472 CB ILE A 33 -7.315 17.951 0.393 1.00 0.00 C ATOM 473 CG1 ILE A 33 -5.797 18.070 0.236 1.00 0.00 C ATOM 474 CG2 ILE A 33 -7.638 17.336 1.764 1.00 0.00 C ATOM 475 CD1 ILE A 33 -5.310 19.343 0.932 1.00 0.00 C ATOM 0 H ILE A 33 -9.586 18.268 -0.306 1.00 0.00 H new ATOM 0 HA ILE A 33 -7.345 17.199 -1.668 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.772 18.938 0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -5.307 17.197 0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.531 18.096 -0.821 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.239 17.974 2.552 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -8.719 17.250 1.879 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -7.186 16.347 1.834 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.229 19.428 0.820 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.791 20.211 0.481 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.563 19.298 1.991 1.00 0.00 H new ATOM 487 N ASN A 34 -6.540 15.054 -0.418 1.00 0.00 N ATOM 488 CA ASN A 34 -6.341 13.632 -0.023 1.00 0.00 C ATOM 489 C ASN A 34 -6.426 13.537 1.501 1.00 0.00 C ATOM 490 O ASN A 34 -5.448 13.276 2.173 1.00 0.00 O ATOM 491 CB ASN A 34 -4.940 13.261 -0.521 1.00 0.00 C ATOM 492 CG ASN A 34 -3.902 14.195 0.109 1.00 0.00 C ATOM 493 OD1 ASN A 34 -3.861 15.371 -0.196 1.00 0.00 O ATOM 494 ND2 ASN A 34 -3.057 13.717 0.981 1.00 0.00 N ATOM 0 H ASN A 34 -5.701 15.541 -0.734 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.090 12.960 -0.443 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.715 12.226 -0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.898 13.336 -1.608 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.362 14.330 1.407 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.092 12.730 1.237 1.00 0.00 H new ATOM 501 N SER A 35 -7.594 13.779 2.045 1.00 0.00 N ATOM 502 CA SER A 35 -7.783 13.740 3.530 1.00 0.00 C ATOM 503 C SER A 35 -6.961 12.621 4.173 1.00 0.00 C ATOM 504 O SER A 35 -6.430 12.776 5.256 1.00 0.00 O ATOM 505 CB SER A 35 -9.274 13.485 3.730 1.00 0.00 C ATOM 506 OG SER A 35 -9.854 14.595 4.404 1.00 0.00 O ATOM 0 H SER A 35 -8.436 14.005 1.516 1.00 0.00 H new ATOM 0 HA SER A 35 -7.450 14.666 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.761 13.335 2.767 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.424 12.574 4.309 1.00 0.00 H new ATOM 0 HG SER A 35 -10.812 14.435 4.533 1.00 0.00 H new ATOM 512 N ALA A 36 -6.850 11.496 3.518 1.00 0.00 N ATOM 513 CA ALA A 36 -6.061 10.370 4.096 1.00 0.00 C ATOM 514 C ALA A 36 -6.125 9.147 3.177 1.00 0.00 C ATOM 515 O ALA A 36 -7.189 8.657 2.851 1.00 0.00 O ATOM 516 CB ALA A 36 -6.727 10.072 5.440 1.00 0.00 C ATOM 0 H ALA A 36 -7.271 11.308 2.608 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.006 10.620 4.210 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.204 9.252 5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.685 10.959 6.072 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.768 9.792 5.276 1.00 0.00 H new ATOM 522 N TYR A 37 -4.991 8.655 2.759 1.00 0.00 N ATOM 523 CA TYR A 37 -4.971 7.465 1.859 1.00 0.00 C ATOM 524 C TYR A 37 -3.801 6.548 2.233 1.00 0.00 C ATOM 525 O TYR A 37 -2.658 6.836 1.936 1.00 0.00 O ATOM 526 CB TYR A 37 -4.777 8.041 0.456 1.00 0.00 C ATOM 527 CG TYR A 37 -6.121 8.213 -0.213 1.00 0.00 C ATOM 528 CD1 TYR A 37 -6.953 9.281 0.147 1.00 0.00 C ATOM 529 CD2 TYR A 37 -6.534 7.306 -1.195 1.00 0.00 C ATOM 530 CE1 TYR A 37 -8.197 9.440 -0.475 1.00 0.00 C ATOM 531 CE2 TYR A 37 -7.777 7.464 -1.817 1.00 0.00 C ATOM 532 CZ TYR A 37 -8.609 8.531 -1.457 1.00 0.00 C ATOM 533 OH TYR A 37 -9.834 8.686 -2.072 1.00 0.00 O ATOM 0 H TYR A 37 -4.073 9.027 3.003 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.880 6.868 1.932 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.263 9.001 0.514 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.147 7.377 -0.136 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.635 9.982 0.905 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.892 6.483 -1.473 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -8.839 10.263 -0.198 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.095 6.763 -2.575 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.788 8.334 -2.985 1.00 0.00 H new ATOM 543 N HIS A 38 -4.077 5.454 2.892 1.00 0.00 N ATOM 544 CA HIS A 38 -2.982 4.530 3.296 1.00 0.00 C ATOM 545 C HIS A 38 -2.643 3.551 2.173 1.00 0.00 C ATOM 546 O HIS A 38 -2.916 3.791 1.013 1.00 0.00 O ATOM 547 CB HIS A 38 -3.530 3.786 4.514 1.00 0.00 C ATOM 548 CG HIS A 38 -4.748 2.986 4.133 1.00 0.00 C ATOM 549 ND1 HIS A 38 -4.658 1.689 3.654 1.00 0.00 N ATOM 550 CD2 HIS A 38 -6.088 3.281 4.166 1.00 0.00 C ATOM 551 CE1 HIS A 38 -5.910 1.254 3.422 1.00 0.00 C ATOM 552 NE2 HIS A 38 -6.820 2.185 3.717 1.00 0.00 N ATOM 0 H HIS A 38 -5.015 5.162 3.167 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.059 5.066 3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.764 3.125 4.920 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.785 4.498 5.299 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -3.799 1.160 3.504 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -6.510 4.220 4.491 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.149 0.271 3.043 1.00 0.00 H new ATOM 560 N TYR A 39 -2.037 2.451 2.522 1.00 0.00 N ATOM 561 CA TYR A 39 -1.654 1.439 1.498 1.00 0.00 C ATOM 562 C TYR A 39 -1.662 0.041 2.122 1.00 0.00 C ATOM 563 O TYR A 39 -1.293 -0.139 3.266 1.00 0.00 O ATOM 564 CB TYR A 39 -0.232 1.824 1.085 1.00 0.00 C ATOM 565 CG TYR A 39 -0.214 2.253 -0.360 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.174 1.291 -1.375 1.00 0.00 C ATOM 567 CD2 TYR A 39 -0.225 3.614 -0.683 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.149 1.691 -2.715 1.00 0.00 C ATOM 569 CE2 TYR A 39 -0.198 4.014 -2.023 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.160 3.053 -3.041 1.00 0.00 C ATOM 571 OH TYR A 39 -0.132 3.446 -4.363 1.00 0.00 O ATOM 0 H TYR A 39 -1.788 2.208 3.481 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.339 1.421 0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.133 2.633 1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.440 0.978 1.230 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.162 0.241 -1.124 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.254 4.355 0.102 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.121 0.949 -3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.206 5.065 -2.273 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.146 4.425 -4.414 1.00 0.00 H new ATOM 581 N ARG A 40 -2.075 -0.949 1.380 1.00 0.00 N ATOM 582 CA ARG A 40 -2.102 -2.335 1.932 1.00 0.00 C ATOM 583 C ARG A 40 -1.654 -3.337 0.866 1.00 0.00 C ATOM 584 O ARG A 40 -1.979 -3.203 -0.296 1.00 0.00 O ATOM 585 CB ARG A 40 -3.560 -2.579 2.325 1.00 0.00 C ATOM 586 CG ARG A 40 -4.484 -2.201 1.163 1.00 0.00 C ATOM 587 CD ARG A 40 -5.531 -3.300 0.958 1.00 0.00 C ATOM 588 NE ARG A 40 -6.142 -3.008 -0.369 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.327 -3.474 -0.658 1.00 0.00 C ATOM 590 NH1 ARG A 40 -8.337 -3.224 0.128 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.501 -4.192 -1.734 1.00 0.00 N ATOM 0 H ARG A 40 -2.395 -0.859 0.416 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.429 -2.455 2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.704 -3.627 2.589 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.811 -1.990 3.207 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.976 -1.251 1.371 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.902 -2.066 0.252 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.073 -4.289 0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.280 -3.284 1.750 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.635 -2.444 -1.051 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.202 -2.664 0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.262 -3.589 -0.099 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.711 -4.389 -2.349 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.427 -4.556 -1.960 1.00 0.00 H new ATOM 605 N CYS A 41 -0.919 -4.345 1.257 1.00 0.00 N ATOM 606 CA CYS A 41 -0.454 -5.365 0.261 1.00 0.00 C ATOM 607 C CYS A 41 -1.503 -6.471 0.133 1.00 0.00 C ATOM 608 O CYS A 41 -1.916 -7.060 1.114 1.00 0.00 O ATOM 609 CB CYS A 41 0.890 -5.953 0.766 1.00 0.00 C ATOM 610 SG CYS A 41 1.332 -5.351 2.421 1.00 0.00 S ATOM 0 H CYS A 41 -0.620 -4.509 2.218 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.314 -4.909 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.823 -7.041 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.683 -5.694 0.065 1.00 0.00 H new ATOM 0 HG CYS A 41 1.893 -4.183 2.322 1.00 0.00 H new ATOM 615 N VAL A 42 -1.948 -6.752 -1.066 1.00 0.00 N ATOM 616 CA VAL A 42 -2.978 -7.812 -1.248 1.00 0.00 C ATOM 617 C VAL A 42 -2.488 -8.879 -2.231 1.00 0.00 C ATOM 618 O VAL A 42 -1.637 -8.628 -3.062 1.00 0.00 O ATOM 619 CB VAL A 42 -4.204 -7.093 -1.813 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.974 -6.415 -0.679 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.777 -6.035 -2.840 1.00 0.00 C ATOM 0 H VAL A 42 -1.641 -6.292 -1.923 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.199 -8.323 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.843 -7.828 -2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.846 -5.904 -1.086 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.297 -7.166 0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.328 -5.691 -0.183 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.661 -5.532 -3.233 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.127 -5.304 -2.360 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.240 -6.517 -3.657 1.00 0.00 H new ATOM 631 N CYS A 43 -3.021 -10.070 -2.138 1.00 0.00 N ATOM 632 CA CYS A 43 -2.594 -11.156 -3.055 1.00 0.00 C ATOM 633 C CYS A 43 -3.690 -11.464 -4.082 1.00 0.00 C ATOM 634 O CYS A 43 -4.628 -12.184 -3.804 1.00 0.00 O ATOM 635 CB CYS A 43 -2.353 -12.368 -2.151 1.00 0.00 C ATOM 636 SG CYS A 43 -1.922 -13.808 -3.161 1.00 0.00 S ATOM 0 H CYS A 43 -3.737 -10.333 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.704 -10.882 -3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.550 -12.153 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.246 -12.579 -1.563 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.752 -14.252 -2.808 1.00 0.00 H new ATOM 641 N HIS A 44 -3.562 -10.946 -5.273 1.00 0.00 N ATOM 642 CA HIS A 44 -4.581 -11.233 -6.326 1.00 0.00 C ATOM 643 C HIS A 44 -4.065 -12.363 -7.218 1.00 0.00 C ATOM 644 O HIS A 44 -2.938 -12.794 -7.087 1.00 0.00 O ATOM 645 CB HIS A 44 -4.723 -9.939 -7.130 1.00 0.00 C ATOM 646 CG HIS A 44 -5.053 -8.798 -6.205 1.00 0.00 C ATOM 647 ND1 HIS A 44 -4.739 -7.483 -6.513 1.00 0.00 N ATOM 648 CD2 HIS A 44 -5.669 -8.758 -4.978 1.00 0.00 C ATOM 649 CE1 HIS A 44 -5.163 -6.716 -5.493 1.00 0.00 C ATOM 650 NE2 HIS A 44 -5.737 -7.443 -4.530 1.00 0.00 N ATOM 0 H HIS A 44 -2.797 -10.337 -5.564 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.539 -11.542 -5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.797 -9.729 -7.665 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.506 -10.050 -7.880 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.272 -7.157 -7.359 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.044 -9.618 -4.442 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.053 -5.642 -5.457 1.00 0.00 H new ATOM 658 N ARG A 45 -4.873 -12.847 -8.121 1.00 0.00 N ATOM 659 CA ARG A 45 -4.413 -13.953 -9.013 1.00 0.00 C ATOM 660 C ARG A 45 -3.177 -13.518 -9.805 1.00 0.00 C ATOM 661 O ARG A 45 -2.210 -14.261 -9.809 1.00 0.00 O ATOM 662 CB ARG A 45 -5.581 -14.223 -9.958 1.00 0.00 C ATOM 663 CG ARG A 45 -6.516 -15.261 -9.333 1.00 0.00 C ATOM 664 CD ARG A 45 -7.316 -15.959 -10.438 1.00 0.00 C ATOM 665 NE ARG A 45 -6.848 -17.375 -10.426 1.00 0.00 N ATOM 666 CZ ARG A 45 -7.466 -18.272 -11.143 1.00 0.00 C ATOM 667 NH1 ARG A 45 -8.605 -18.762 -10.736 1.00 0.00 N ATOM 668 NH2 ARG A 45 -6.947 -18.681 -12.270 1.00 0.00 N ATOM 669 OXT ARG A 45 -3.222 -12.451 -10.395 1.00 0.00 O ATOM 0 H ARG A 45 -5.828 -12.527 -8.281 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.134 -14.842 -8.448 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.125 -13.299 -10.153 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.210 -14.583 -10.917 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.938 -15.994 -8.769 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -7.193 -14.778 -8.628 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.387 -15.897 -10.247 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.137 -15.494 -11.407 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.045 -17.642 -9.857 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.012 -18.443 -9.857 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.088 -19.464 -11.297 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.057 -18.299 -12.590 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.432 -19.383 -12.830 1.00 0.00 H new