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 -105:sc= -9.19! USER MOD Set 1.2: A 16 CYS SG : rot 172:sc= -6.17! USER MOD Set 1.3: A 20 CYS SG : rot -112:sc= -8.34! USER MOD Set 1.4: A 43 CYS SG : rot 142:sc= -7.25! USER MOD Set 2.1: A 8 CYS SG : rot 122:sc= -11.4! USER MOD Set 2.2: A 41 CYS SG : rot 65:sc= -9.4! USER MOD Set 3.1: A 24 GLN : amide:sc= 0.0287 X(o=0.054,f=0) USER MOD Set 3.2: A 39 TYR OH : rot -143:sc= 0.025 USER MOD Single : A 7 THR OG1 : rot 57:sc= 0.0538! USER MOD Single : A 9 THR OG1 : rot -80:sc= -0.874 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.0092) 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 30 ASN : amide:sc= -0.252 K(o=-0.25,f=-1.3!) USER MOD Single : A 34 ASN : amide:sc= -0.121 K(o=-0.12,f=-4.2!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 33:sc= -0.967 USER MOD Single : A 38 HIS : no HE2:sc= -3.76! C(o=-3.8!,f=-6.7!) USER MOD Single : A 44 HIS : no HE2:sc= -7.57! C(o=-7.6!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 4.788 4.030 -3.799 1.00 0.00 N ATOM 55 CA ALA A 5 5.100 4.077 -5.261 1.00 0.00 C ATOM 56 C ALA A 5 5.843 2.807 -5.696 1.00 0.00 C ATOM 57 O ALA A 5 5.419 2.135 -6.616 1.00 0.00 O ATOM 58 CB ALA A 5 5.993 5.304 -5.452 1.00 0.00 C ATOM 0 HA ALA A 5 4.193 4.137 -5.862 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.260 5.399 -6.504 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.457 6.197 -5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.899 5.191 -4.856 1.00 0.00 H new ATOM 64 N PRO A 6 6.934 2.515 -5.028 1.00 0.00 N ATOM 65 CA PRO A 6 7.734 1.310 -5.369 1.00 0.00 C ATOM 66 C PRO A 6 7.047 0.023 -4.889 1.00 0.00 C ATOM 67 O PRO A 6 7.703 -0.922 -4.507 1.00 0.00 O ATOM 68 CB PRO A 6 9.049 1.530 -4.628 1.00 0.00 C ATOM 69 CG PRO A 6 8.712 2.440 -3.490 1.00 0.00 C ATOM 70 CD PRO A 6 7.524 3.267 -3.910 1.00 0.00 C ATOM 0 HA PRO A 6 7.863 1.187 -6.444 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.461 0.587 -4.269 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.799 1.977 -5.281 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.481 1.864 -2.594 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.559 3.081 -3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.813 3.386 -3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.825 4.268 -4.219 1.00 0.00 H new ATOM 78 N THR A 7 5.736 -0.023 -4.935 1.00 0.00 N ATOM 79 CA THR A 7 4.979 -1.239 -4.512 1.00 0.00 C ATOM 80 C THR A 7 5.483 -1.816 -3.189 1.00 0.00 C ATOM 81 O THR A 7 6.650 -1.766 -2.861 1.00 0.00 O ATOM 82 CB THR A 7 5.162 -2.242 -5.644 1.00 0.00 C ATOM 83 OG1 THR A 7 6.435 -2.078 -6.253 1.00 0.00 O ATOM 84 CG2 THR A 7 4.064 -2.020 -6.675 1.00 0.00 C ATOM 0 H THR A 7 5.150 0.748 -5.255 1.00 0.00 H new ATOM 0 HA THR A 7 3.931 -0.996 -4.336 1.00 0.00 H new ATOM 0 HB THR A 7 5.102 -3.254 -5.245 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.137 -2.175 -5.576 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.183 -2.732 -7.492 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.090 -2.164 -6.207 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.132 -1.005 -7.066 1.00 0.00 H new ATOM 92 N CYS A 8 4.588 -2.379 -2.432 1.00 0.00 N ATOM 93 CA CYS A 8 4.973 -2.985 -1.128 1.00 0.00 C ATOM 94 C CYS A 8 6.041 -4.059 -1.341 1.00 0.00 C ATOM 95 O CYS A 8 6.838 -4.333 -0.472 1.00 0.00 O ATOM 96 CB CYS A 8 3.685 -3.630 -0.600 1.00 0.00 C ATOM 97 SG CYS A 8 3.033 -4.778 -1.841 1.00 0.00 S ATOM 0 H CYS A 8 3.596 -2.447 -2.662 1.00 0.00 H new ATOM 0 HA CYS A 8 5.384 -2.249 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.886 -4.160 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.946 -2.861 -0.376 1.00 0.00 H new ATOM 0 HG CYS A 8 2.938 -5.967 -1.325 1.00 0.00 H new ATOM 102 N THR A 9 6.009 -4.680 -2.496 1.00 0.00 N ATOM 103 CA THR A 9 6.948 -5.792 -2.873 1.00 0.00 C ATOM 104 C THR A 9 6.323 -7.110 -2.420 1.00 0.00 C ATOM 105 O THR A 9 6.081 -7.324 -1.252 1.00 0.00 O ATOM 106 CB THR A 9 8.324 -5.556 -2.206 1.00 0.00 C ATOM 107 OG1 THR A 9 8.293 -5.944 -0.838 1.00 0.00 O ATOM 108 CG2 THR A 9 8.729 -4.080 -2.325 1.00 0.00 C ATOM 0 H THR A 9 5.338 -4.451 -3.229 1.00 0.00 H new ATOM 0 HA THR A 9 7.107 -5.824 -3.951 1.00 0.00 H new ATOM 0 HB THR A 9 9.063 -6.168 -2.723 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.875 -5.235 -0.306 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.699 -3.930 -1.851 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.793 -3.804 -3.378 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.983 -3.457 -1.831 1.00 0.00 H new ATOM 116 N TYR A 10 6.028 -7.973 -3.355 1.00 0.00 N ATOM 117 CA TYR A 10 5.376 -9.285 -3.038 1.00 0.00 C ATOM 118 C TYR A 10 5.872 -9.883 -1.710 1.00 0.00 C ATOM 119 O TYR A 10 5.151 -10.606 -1.049 1.00 0.00 O ATOM 120 CB TYR A 10 5.742 -10.193 -4.221 1.00 0.00 C ATOM 121 CG TYR A 10 5.421 -11.639 -3.903 1.00 0.00 C ATOM 122 CD1 TYR A 10 4.232 -11.972 -3.239 1.00 0.00 C ATOM 123 CD2 TYR A 10 6.315 -12.649 -4.278 1.00 0.00 C ATOM 124 CE1 TYR A 10 3.940 -13.311 -2.952 1.00 0.00 C ATOM 125 CE2 TYR A 10 6.023 -13.988 -3.992 1.00 0.00 C ATOM 126 CZ TYR A 10 4.836 -14.318 -3.329 1.00 0.00 C ATOM 127 OH TYR A 10 4.547 -15.638 -3.046 1.00 0.00 O ATOM 0 H TYR A 10 6.214 -7.824 -4.347 1.00 0.00 H new ATOM 0 HA TYR A 10 4.300 -9.172 -2.910 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.194 -9.880 -5.110 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.803 -10.092 -4.449 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.541 -11.195 -2.949 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.232 -12.395 -4.789 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.024 -13.567 -2.440 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.714 -14.766 -4.283 1.00 0.00 H new ATOM 0 HH TYR A 10 5.271 -16.210 -3.376 1.00 0.00 H new ATOM 137 N ASN A 11 7.082 -9.592 -1.307 1.00 0.00 N ATOM 138 CA ASN A 11 7.587 -10.149 -0.025 1.00 0.00 C ATOM 139 C ASN A 11 6.632 -9.767 1.099 1.00 0.00 C ATOM 140 O ASN A 11 6.563 -10.423 2.120 1.00 0.00 O ATOM 141 CB ASN A 11 8.961 -9.512 0.183 1.00 0.00 C ATOM 142 CG ASN A 11 9.747 -10.317 1.221 1.00 0.00 C ATOM 143 OD1 ASN A 11 10.196 -9.778 2.211 1.00 0.00 O ATOM 144 ND2 ASN A 11 9.932 -11.596 1.032 1.00 0.00 N ATOM 0 H ASN A 11 7.737 -8.994 -1.811 1.00 0.00 H new ATOM 0 HA ASN A 11 7.658 -11.237 -0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.507 -9.484 -0.760 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.848 -8.481 0.517 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.454 -12.142 1.717 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.554 -12.048 0.200 1.00 0.00 H new ATOM 151 N GLU A 12 5.879 -8.715 0.912 1.00 0.00 N ATOM 152 CA GLU A 12 4.920 -8.311 1.965 1.00 0.00 C ATOM 153 C GLU A 12 3.836 -9.383 2.072 1.00 0.00 C ATOM 154 O GLU A 12 3.505 -9.855 3.141 1.00 0.00 O ATOM 155 CB GLU A 12 4.308 -6.980 1.502 1.00 0.00 C ATOM 156 CG GLU A 12 5.392 -5.929 1.206 1.00 0.00 C ATOM 157 CD GLU A 12 6.696 -6.263 1.943 1.00 0.00 C ATOM 158 OE1 GLU A 12 6.789 -5.936 3.115 1.00 0.00 O ATOM 159 OE2 GLU A 12 7.575 -6.838 1.324 1.00 0.00 O ATOM 0 H GLU A 12 5.891 -8.126 0.080 1.00 0.00 H new ATOM 0 HA GLU A 12 5.395 -8.199 2.939 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.708 -7.147 0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.634 -6.602 2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.577 -5.885 0.133 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.040 -4.943 1.510 1.00 0.00 H new ATOM 166 N CYS A 13 3.292 -9.769 0.949 1.00 0.00 N ATOM 167 CA CYS A 13 2.233 -10.812 0.922 1.00 0.00 C ATOM 168 C CYS A 13 2.847 -12.222 0.985 1.00 0.00 C ATOM 169 O CYS A 13 2.221 -13.194 0.611 1.00 0.00 O ATOM 170 CB CYS A 13 1.555 -10.591 -0.426 1.00 0.00 C ATOM 171 SG CYS A 13 0.121 -11.676 -0.579 1.00 0.00 S ATOM 0 H CYS A 13 3.544 -9.396 0.033 1.00 0.00 H new ATOM 0 HA CYS A 13 1.549 -10.741 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.246 -9.550 -0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.259 -10.789 -1.234 1.00 0.00 H new ATOM 0 HG CYS A 13 0.400 -12.652 -1.390 1.00 0.00 H new ATOM 176 N ARG A 14 4.067 -12.344 1.449 1.00 0.00 N ATOM 177 CA ARG A 14 4.713 -13.691 1.524 1.00 0.00 C ATOM 178 C ARG A 14 3.789 -14.696 2.223 1.00 0.00 C ATOM 179 O ARG A 14 3.652 -14.691 3.431 1.00 0.00 O ATOM 180 CB ARG A 14 5.985 -13.474 2.345 1.00 0.00 C ATOM 181 CG ARG A 14 6.821 -14.757 2.346 1.00 0.00 C ATOM 182 CD ARG A 14 6.628 -15.493 3.675 1.00 0.00 C ATOM 183 NE ARG A 14 7.486 -16.707 3.572 1.00 0.00 N ATOM 184 CZ ARG A 14 7.403 -17.641 4.479 1.00 0.00 C ATOM 185 NH1 ARG A 14 7.818 -17.409 5.694 1.00 0.00 N ATOM 186 NH2 ARG A 14 6.905 -18.808 4.171 1.00 0.00 N ATOM 0 H ARG A 14 4.643 -11.569 1.779 1.00 0.00 H new ATOM 0 HA ARG A 14 4.926 -14.097 0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.564 -12.651 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.727 -13.195 3.367 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.523 -15.398 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.874 -14.517 2.201 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.926 -14.870 4.518 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.583 -15.760 3.830 1.00 0.00 H new ATOM 0 HE ARG A 14 8.137 -16.808 2.793 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.207 -16.497 5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.753 -18.139 6.403 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.581 -18.990 3.221 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.840 -19.538 4.880 1.00 0.00 H new ATOM 200 N GLY A 15 3.155 -15.555 1.469 1.00 0.00 N ATOM 201 CA GLY A 15 2.240 -16.560 2.087 1.00 0.00 C ATOM 202 C GLY A 15 1.462 -17.293 0.991 1.00 0.00 C ATOM 203 O GLY A 15 1.726 -18.441 0.693 1.00 0.00 O ATOM 0 H GLY A 15 3.231 -15.604 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.814 -17.274 2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.548 -16.065 2.769 1.00 0.00 H new ATOM 207 N CYS A 16 0.501 -16.639 0.394 1.00 0.00 N ATOM 208 CA CYS A 16 -0.302 -17.292 -0.679 1.00 0.00 C ATOM 209 C CYS A 16 0.600 -17.732 -1.838 1.00 0.00 C ATOM 210 O CYS A 16 1.809 -17.636 -1.766 1.00 0.00 O ATOM 211 CB CYS A 16 -1.289 -16.216 -1.136 1.00 0.00 C ATOM 212 SG CYS A 16 -0.388 -14.771 -1.755 1.00 0.00 S ATOM 0 H CYS A 16 0.237 -15.677 0.605 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.809 -18.190 -0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.937 -16.613 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.933 -15.925 -0.306 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.225 -13.938 -2.299 1.00 0.00 H new ATOM 217 N ARG A 17 0.018 -18.215 -2.904 1.00 0.00 N ATOM 218 CA ARG A 17 0.837 -18.665 -4.070 1.00 0.00 C ATOM 219 C ARG A 17 0.364 -17.966 -5.346 1.00 0.00 C ATOM 220 O ARG A 17 0.101 -18.601 -6.349 1.00 0.00 O ATOM 221 CB ARG A 17 0.596 -20.172 -4.176 1.00 0.00 C ATOM 222 CG ARG A 17 0.869 -20.840 -2.827 1.00 0.00 C ATOM 223 CD ARG A 17 1.790 -22.045 -3.026 1.00 0.00 C ATOM 224 NE ARG A 17 1.390 -23.016 -1.971 1.00 0.00 N ATOM 225 CZ ARG A 17 2.057 -23.072 -0.851 1.00 0.00 C ATOM 226 NH1 ARG A 17 1.743 -22.279 0.137 1.00 0.00 N ATOM 227 NH2 ARG A 17 3.039 -23.922 -0.719 1.00 0.00 N ATOM 0 H ARG A 17 -0.990 -18.318 -3.018 1.00 0.00 H new ATOM 0 HA ARG A 17 1.893 -18.429 -3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.432 -20.364 -4.485 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.244 -20.600 -4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.330 -20.127 -2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.069 -21.158 -2.371 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.670 -22.473 -4.021 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.838 -21.762 -2.925 1.00 0.00 H new ATOM 0 HE ARG A 17 0.595 -23.637 -2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.976 -21.615 0.034 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.265 -22.323 1.012 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.284 -24.542 -1.491 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.561 -23.966 0.156 1.00 0.00 H new ATOM 241 N TYR A 18 0.248 -16.668 -5.317 1.00 0.00 N ATOM 242 CA TYR A 18 -0.214 -15.938 -6.530 1.00 0.00 C ATOM 243 C TYR A 18 0.508 -14.594 -6.650 1.00 0.00 C ATOM 244 O TYR A 18 1.607 -14.423 -6.158 1.00 0.00 O ATOM 245 CB TYR A 18 -1.713 -15.736 -6.316 1.00 0.00 C ATOM 246 CG TYR A 18 -2.385 -17.083 -6.209 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.773 -17.762 -7.369 1.00 0.00 C ATOM 248 CD2 TYR A 18 -2.619 -17.654 -4.952 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.394 -19.011 -7.275 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.240 -18.903 -4.857 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.628 -19.584 -6.019 1.00 0.00 C ATOM 252 OH TYR A 18 -4.242 -20.816 -5.925 1.00 0.00 O ATOM 0 H TYR A 18 0.453 -16.082 -4.508 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.005 -16.484 -7.450 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.888 -15.156 -5.410 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.138 -15.169 -7.145 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.593 -17.321 -8.338 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.320 -17.130 -4.056 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.693 -19.534 -8.171 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.421 -19.343 -3.888 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.327 -21.068 -4.982 1.00 0.00 H new ATOM 262 N LYS A 19 -0.095 -13.644 -7.308 1.00 0.00 N ATOM 263 CA LYS A 19 0.554 -12.313 -7.472 1.00 0.00 C ATOM 264 C LYS A 19 0.056 -11.351 -6.391 1.00 0.00 C ATOM 265 O LYS A 19 -1.093 -11.392 -5.999 1.00 0.00 O ATOM 266 CB LYS A 19 0.122 -11.831 -8.859 1.00 0.00 C ATOM 267 CG LYS A 19 0.431 -12.910 -9.907 1.00 0.00 C ATOM 268 CD LYS A 19 1.624 -12.471 -10.758 1.00 0.00 C ATOM 269 CE LYS A 19 2.125 -13.655 -11.590 1.00 0.00 C ATOM 270 NZ LYS A 19 3.601 -13.671 -11.389 1.00 0.00 N ATOM 0 H LYS A 19 -1.014 -13.732 -7.742 1.00 0.00 H new ATOM 0 HA LYS A 19 1.639 -12.365 -7.379 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.945 -11.606 -8.860 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.643 -10.907 -9.111 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.651 -13.857 -9.415 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.440 -13.075 -10.541 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.333 -11.650 -11.413 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.424 -12.100 -10.117 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.672 -14.589 -11.259 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.871 -13.533 -12.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.016 -14.457 -11.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.006 -12.772 -11.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.812 -13.796 -10.378 1.00 0.00 H new ATOM 284 N CYS A 20 0.908 -10.489 -5.904 1.00 0.00 N ATOM 285 CA CYS A 20 0.470 -9.530 -4.847 1.00 0.00 C ATOM 286 C CYS A 20 0.950 -8.112 -5.174 1.00 0.00 C ATOM 287 O CYS A 20 1.960 -7.918 -5.820 1.00 0.00 O ATOM 288 CB CYS A 20 1.114 -10.031 -3.553 1.00 0.00 C ATOM 289 SG CYS A 20 0.508 -11.695 -3.176 1.00 0.00 S ATOM 0 H CYS A 20 1.884 -10.407 -6.190 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.616 -9.483 -4.767 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.199 -10.043 -3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.879 -9.353 -2.732 1.00 0.00 H new ATOM 0 HG CYS A 20 -0.232 -11.656 -2.108 1.00 0.00 H new ATOM 294 N ARG A 21 0.226 -7.125 -4.722 1.00 0.00 N ATOM 295 CA ARG A 21 0.613 -5.708 -4.985 1.00 0.00 C ATOM 296 C ARG A 21 -0.151 -4.800 -4.027 1.00 0.00 C ATOM 297 O ARG A 21 -1.322 -5.003 -3.768 1.00 0.00 O ATOM 298 CB ARG A 21 0.200 -5.442 -6.433 1.00 0.00 C ATOM 299 CG ARG A 21 1.408 -5.638 -7.352 1.00 0.00 C ATOM 300 CD ARG A 21 1.389 -4.583 -8.463 1.00 0.00 C ATOM 301 NE ARG A 21 1.296 -5.360 -9.730 1.00 0.00 N ATOM 302 CZ ARG A 21 2.016 -5.013 -10.762 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.114 -3.755 -11.096 1.00 0.00 N ATOM 304 NH2 ARG A 21 2.638 -5.924 -11.459 1.00 0.00 N ATOM 0 H ARG A 21 -0.627 -7.241 -4.175 1.00 0.00 H new ATOM 0 HA ARG A 21 1.677 -5.522 -4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.605 -6.118 -6.723 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.185 -4.427 -6.532 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.331 -5.558 -6.777 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.388 -6.638 -7.786 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.541 -3.907 -8.351 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.290 -3.970 -8.441 1.00 0.00 H new ATOM 0 HE ARG A 21 0.670 -6.163 -9.791 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.628 -3.043 -10.551 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.677 -3.484 -11.902 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.561 -6.907 -11.197 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.201 -5.653 -12.266 1.00 0.00 H new ATOM 318 N ALA A 22 0.501 -3.814 -3.481 1.00 0.00 N ATOM 319 CA ALA A 22 -0.190 -2.913 -2.521 1.00 0.00 C ATOM 320 C ALA A 22 -0.749 -1.683 -3.233 1.00 0.00 C ATOM 321 O ALA A 22 -0.176 -1.184 -4.182 1.00 0.00 O ATOM 322 CB ALA A 22 0.887 -2.521 -1.515 1.00 0.00 C ATOM 0 H ALA A 22 1.481 -3.593 -3.658 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.042 -3.396 -2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.460 -1.853 -0.767 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.271 -3.416 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.701 -2.013 -2.033 1.00 0.00 H new ATOM 328 N GLU A 23 -1.870 -1.193 -2.776 1.00 0.00 N ATOM 329 CA GLU A 23 -2.482 0.006 -3.418 1.00 0.00 C ATOM 330 C GLU A 23 -3.119 0.910 -2.360 1.00 0.00 C ATOM 331 O GLU A 23 -3.323 0.509 -1.229 1.00 0.00 O ATOM 332 CB GLU A 23 -3.553 -0.552 -4.357 1.00 0.00 C ATOM 333 CG GLU A 23 -2.885 -1.324 -5.495 1.00 0.00 C ATOM 334 CD GLU A 23 -3.950 -1.808 -6.480 1.00 0.00 C ATOM 335 OE1 GLU A 23 -4.901 -1.076 -6.700 1.00 0.00 O ATOM 336 OE2 GLU A 23 -3.797 -2.903 -6.997 1.00 0.00 O ATOM 0 H GLU A 23 -2.389 -1.572 -1.984 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.745 0.609 -3.948 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.228 -1.207 -3.807 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.157 0.261 -4.761 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.165 -0.686 -6.007 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.331 -2.174 -5.096 1.00 0.00 H new ATOM 343 N GLN A 24 -3.435 2.127 -2.721 1.00 0.00 N ATOM 344 CA GLN A 24 -4.060 3.060 -1.744 1.00 0.00 C ATOM 345 C GLN A 24 -5.561 2.783 -1.635 1.00 0.00 C ATOM 346 O GLN A 24 -6.286 2.855 -2.608 1.00 0.00 O ATOM 347 CB GLN A 24 -3.811 4.464 -2.302 1.00 0.00 C ATOM 348 CG GLN A 24 -4.486 4.612 -3.671 1.00 0.00 C ATOM 349 CD GLN A 24 -3.552 5.360 -4.625 1.00 0.00 C ATOM 350 OE1 GLN A 24 -3.053 4.791 -5.576 1.00 0.00 O ATOM 351 NE2 GLN A 24 -3.292 6.621 -4.410 1.00 0.00 N ATOM 0 H GLN A 24 -3.286 2.513 -3.653 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.641 2.945 -0.744 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.201 5.213 -1.612 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.740 4.643 -2.394 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.727 3.630 -4.077 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.426 5.153 -3.568 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.710 7.099 -3.612 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.670 7.128 -5.040 1.00 0.00 H new ATOM 360 N VAL A 25 -6.033 2.468 -0.460 1.00 0.00 N ATOM 361 CA VAL A 25 -7.489 2.190 -0.294 1.00 0.00 C ATOM 362 C VAL A 25 -8.135 3.235 0.618 1.00 0.00 C ATOM 363 O VAL A 25 -7.491 3.769 1.499 1.00 0.00 O ATOM 364 CB VAL A 25 -7.589 0.805 0.349 1.00 0.00 C ATOM 365 CG1 VAL A 25 -7.636 -0.257 -0.745 1.00 0.00 C ATOM 366 CG2 VAL A 25 -6.387 0.546 1.265 1.00 0.00 C ATOM 0 H VAL A 25 -5.476 2.391 0.391 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.007 2.228 -1.253 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.498 0.761 0.949 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.707 -1.245 -0.290 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.505 -0.087 -1.380 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.729 -0.199 -1.347 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.477 -0.444 1.712 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.467 0.598 0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.361 1.299 2.053 1.00 0.00 H new ATOM 376 N PRO A 26 -9.396 3.490 0.378 1.00 0.00 N ATOM 377 CA PRO A 26 -10.128 4.476 1.198 1.00 0.00 C ATOM 378 C PRO A 26 -10.513 3.860 2.545 1.00 0.00 C ATOM 379 O PRO A 26 -11.281 2.920 2.611 1.00 0.00 O ATOM 380 CB PRO A 26 -11.368 4.787 0.367 1.00 0.00 C ATOM 381 CG PRO A 26 -11.581 3.580 -0.492 1.00 0.00 C ATOM 382 CD PRO A 26 -10.245 2.899 -0.664 1.00 0.00 C ATOM 0 HA PRO A 26 -9.543 5.367 1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.232 4.973 1.005 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -11.221 5.681 -0.240 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.299 2.903 -0.029 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.992 3.867 -1.460 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -10.331 1.819 -0.541 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.834 3.075 -1.658 1.00 0.00 H new ATOM 390 N VAL A 27 -9.981 4.379 3.618 1.00 0.00 N ATOM 391 CA VAL A 27 -10.311 3.821 4.961 1.00 0.00 C ATOM 392 C VAL A 27 -10.759 4.940 5.908 1.00 0.00 C ATOM 393 O VAL A 27 -10.759 4.781 7.113 1.00 0.00 O ATOM 394 CB VAL A 27 -9.007 3.193 5.455 1.00 0.00 C ATOM 395 CG1 VAL A 27 -9.239 2.534 6.815 1.00 0.00 C ATOM 396 CG2 VAL A 27 -8.536 2.135 4.454 1.00 0.00 C ATOM 0 H VAL A 27 -9.332 5.166 3.623 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.126 3.098 4.919 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.247 3.969 5.550 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.309 2.087 7.166 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.573 3.285 7.531 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.000 1.760 6.719 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.607 1.688 4.807 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.297 1.361 4.358 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.368 2.602 3.483 1.00 0.00 H new ATOM 406 N GLU A 28 -11.141 6.070 5.372 1.00 0.00 N ATOM 407 CA GLU A 28 -11.589 7.196 6.236 1.00 0.00 C ATOM 408 C GLU A 28 -12.160 8.327 5.377 1.00 0.00 C ATOM 409 O GLU A 28 -11.450 8.960 4.619 1.00 0.00 O ATOM 410 CB GLU A 28 -10.329 7.666 6.969 1.00 0.00 C ATOM 411 CG GLU A 28 -10.353 7.160 8.416 1.00 0.00 C ATOM 412 CD GLU A 28 -10.568 8.337 9.369 1.00 0.00 C ATOM 413 OE1 GLU A 28 -11.698 8.781 9.485 1.00 0.00 O ATOM 414 OE2 GLU A 28 -9.599 8.774 9.967 1.00 0.00 O ATOM 0 H GLU A 28 -11.161 6.259 4.370 1.00 0.00 H new ATOM 0 HA GLU A 28 -12.374 6.894 6.929 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.440 7.295 6.459 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.273 8.754 6.955 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.150 6.427 8.542 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.416 6.656 8.651 1.00 0.00 H new ATOM 421 N GLY A 29 -13.435 8.589 5.491 1.00 0.00 N ATOM 422 CA GLY A 29 -14.049 9.682 4.684 1.00 0.00 C ATOM 423 C GLY A 29 -13.319 10.995 4.975 1.00 0.00 C ATOM 424 O GLY A 29 -12.995 11.749 4.079 1.00 0.00 O ATOM 0 H GLY A 29 -14.078 8.093 6.109 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.986 9.445 3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -15.107 9.779 4.927 1.00 0.00 H new ATOM 428 N ASN A 30 -13.053 11.268 6.227 1.00 0.00 N ATOM 429 CA ASN A 30 -12.337 12.527 6.592 1.00 0.00 C ATOM 430 C ASN A 30 -13.066 13.744 6.018 1.00 0.00 C ATOM 431 O ASN A 30 -12.766 14.205 4.934 1.00 0.00 O ATOM 432 CB ASN A 30 -10.942 12.392 5.972 1.00 0.00 C ATOM 433 CG ASN A 30 -9.895 12.284 7.083 1.00 0.00 C ATOM 434 OD1 ASN A 30 -10.055 12.854 8.143 1.00 0.00 O ATOM 435 ND2 ASN A 30 -8.821 11.568 6.883 1.00 0.00 N ATOM 0 H ASN A 30 -13.302 10.670 7.015 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.289 12.670 7.672 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.901 11.510 5.333 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.729 13.254 5.340 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.117 11.488 7.617 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.686 11.089 5.993 1.00 0.00 H new ATOM 442 N ASP A 31 -14.019 14.270 6.744 1.00 0.00 N ATOM 443 CA ASP A 31 -14.769 15.465 6.251 1.00 0.00 C ATOM 444 C ASP A 31 -13.792 16.562 5.795 1.00 0.00 C ATOM 445 O ASP A 31 -13.881 17.039 4.682 1.00 0.00 O ATOM 446 CB ASP A 31 -15.591 15.942 7.451 1.00 0.00 C ATOM 447 CG ASP A 31 -17.021 15.412 7.332 1.00 0.00 C ATOM 448 OD1 ASP A 31 -17.183 14.204 7.292 1.00 0.00 O ATOM 449 OD2 ASP A 31 -17.930 16.224 7.283 1.00 0.00 O ATOM 0 H ASP A 31 -14.311 13.923 7.658 1.00 0.00 H new ATOM 0 HA ASP A 31 -15.399 15.229 5.393 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -15.138 15.592 8.378 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -15.598 17.031 7.491 1.00 0.00 H new ATOM 454 N PRO A 32 -12.882 16.920 6.669 1.00 0.00 N ATOM 455 CA PRO A 32 -11.880 17.962 6.332 1.00 0.00 C ATOM 456 C PRO A 32 -10.856 17.404 5.340 1.00 0.00 C ATOM 457 O PRO A 32 -11.123 16.451 4.636 1.00 0.00 O ATOM 458 CB PRO A 32 -11.233 18.287 7.677 1.00 0.00 C ATOM 459 CG PRO A 32 -11.433 17.064 8.511 1.00 0.00 C ATOM 460 CD PRO A 32 -12.698 16.402 8.033 1.00 0.00 C ATOM 0 HA PRO A 32 -12.311 18.844 5.857 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.174 18.515 7.560 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.698 19.159 8.138 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.584 16.388 8.412 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.511 17.326 9.566 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.606 15.316 8.038 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -13.545 16.653 8.672 1.00 0.00 H new ATOM 468 N ILE A 33 -9.689 17.996 5.277 1.00 0.00 N ATOM 469 CA ILE A 33 -8.636 17.510 4.327 1.00 0.00 C ATOM 470 C ILE A 33 -8.570 15.975 4.323 1.00 0.00 C ATOM 471 O ILE A 33 -8.168 15.356 5.288 1.00 0.00 O ATOM 472 CB ILE A 33 -7.325 18.107 4.850 1.00 0.00 C ATOM 473 CG1 ILE A 33 -6.171 17.677 3.940 1.00 0.00 C ATOM 474 CG2 ILE A 33 -7.061 17.612 6.275 1.00 0.00 C ATOM 475 CD1 ILE A 33 -5.087 18.756 3.943 1.00 0.00 C ATOM 0 H ILE A 33 -9.418 18.799 5.845 1.00 0.00 H new ATOM 0 HA ILE A 33 -8.843 17.811 3.300 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.402 19.194 4.856 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -5.756 16.730 4.284 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -6.535 17.516 2.925 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.128 18.040 6.642 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.881 17.919 6.925 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -6.986 16.525 6.274 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.266 18.449 3.295 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.506 19.694 3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.715 18.895 4.958 1.00 0.00 H new ATOM 487 N ASN A 34 -8.971 15.361 3.241 1.00 0.00 N ATOM 488 CA ASN A 34 -8.940 13.872 3.170 1.00 0.00 C ATOM 489 C ASN A 34 -7.604 13.391 2.593 1.00 0.00 C ATOM 490 O ASN A 34 -7.317 13.576 1.427 1.00 0.00 O ATOM 491 CB ASN A 34 -10.099 13.490 2.245 1.00 0.00 C ATOM 492 CG ASN A 34 -9.905 14.136 0.870 1.00 0.00 C ATOM 493 OD1 ASN A 34 -10.018 15.338 0.731 1.00 0.00 O ATOM 494 ND2 ASN A 34 -9.614 13.384 -0.155 1.00 0.00 N ATOM 0 H ASN A 34 -9.319 15.827 2.403 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.039 13.413 4.154 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.152 12.406 2.143 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -11.044 13.816 2.679 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.481 13.805 -1.075 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.519 12.375 -0.037 1.00 0.00 H new ATOM 501 N SER A 35 -6.788 12.775 3.405 1.00 0.00 N ATOM 502 CA SER A 35 -5.472 12.280 2.909 1.00 0.00 C ATOM 503 C SER A 35 -4.952 11.152 3.808 1.00 0.00 C ATOM 504 O SER A 35 -3.766 10.885 3.857 1.00 0.00 O ATOM 505 CB SER A 35 -4.545 13.490 2.971 1.00 0.00 C ATOM 506 OG SER A 35 -4.096 13.803 1.658 1.00 0.00 O ATOM 0 H SER A 35 -6.976 12.593 4.391 1.00 0.00 H new ATOM 0 HA SER A 35 -5.539 11.871 1.901 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.069 14.343 3.402 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.694 13.278 3.618 1.00 0.00 H new ATOM 0 HG SER A 35 -3.501 14.581 1.692 1.00 0.00 H new ATOM 512 N ALA A 36 -5.828 10.490 4.517 1.00 0.00 N ATOM 513 CA ALA A 36 -5.389 9.385 5.409 1.00 0.00 C ATOM 514 C ALA A 36 -5.573 8.037 4.709 1.00 0.00 C ATOM 515 O ALA A 36 -6.070 7.089 5.286 1.00 0.00 O ATOM 516 CB ALA A 36 -6.294 9.482 6.635 1.00 0.00 C ATOM 0 H ALA A 36 -6.832 10.670 4.514 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.335 9.462 5.675 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.032 8.697 7.344 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.164 10.456 7.107 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.334 9.363 6.330 1.00 0.00 H new ATOM 522 N TYR A 37 -5.179 7.949 3.469 1.00 0.00 N ATOM 523 CA TYR A 37 -5.329 6.666 2.723 1.00 0.00 C ATOM 524 C TYR A 37 -3.979 5.949 2.635 1.00 0.00 C ATOM 525 O TYR A 37 -3.174 6.224 1.766 1.00 0.00 O ATOM 526 CB TYR A 37 -5.823 7.071 1.330 1.00 0.00 C ATOM 527 CG TYR A 37 -7.074 7.910 1.463 1.00 0.00 C ATOM 528 CD1 TYR A 37 -8.211 7.378 2.084 1.00 0.00 C ATOM 529 CD2 TYR A 37 -7.093 9.220 0.970 1.00 0.00 C ATOM 530 CE1 TYR A 37 -9.367 8.156 2.210 1.00 0.00 C ATOM 531 CE2 TYR A 37 -8.251 9.998 1.097 1.00 0.00 C ATOM 532 CZ TYR A 37 -9.387 9.467 1.717 1.00 0.00 C ATOM 533 OH TYR A 37 -10.528 10.234 1.843 1.00 0.00 O ATOM 0 H TYR A 37 -4.758 8.712 2.938 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.020 5.979 3.211 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.049 7.633 0.807 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -6.030 6.183 0.733 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.195 6.368 2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.216 9.630 0.492 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.244 7.746 2.688 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.267 11.008 0.716 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.993 9.995 2.672 1.00 0.00 H new ATOM 543 N HIS A 38 -3.724 5.039 3.536 1.00 0.00 N ATOM 544 CA HIS A 38 -2.426 4.307 3.523 1.00 0.00 C ATOM 545 C HIS A 38 -2.365 3.317 2.360 1.00 0.00 C ATOM 546 O HIS A 38 -3.135 3.387 1.421 1.00 0.00 O ATOM 547 CB HIS A 38 -2.383 3.556 4.856 1.00 0.00 C ATOM 548 CG HIS A 38 -3.594 2.672 4.990 1.00 0.00 C ATOM 549 ND1 HIS A 38 -3.669 1.425 4.390 1.00 0.00 N ATOM 550 CD2 HIS A 38 -4.783 2.840 5.657 1.00 0.00 C ATOM 551 CE1 HIS A 38 -4.866 0.896 4.704 1.00 0.00 C ATOM 552 NE2 HIS A 38 -5.585 1.717 5.475 1.00 0.00 N ATOM 0 H HIS A 38 -4.363 4.770 4.284 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.583 4.986 3.398 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.476 2.955 4.915 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.348 4.267 5.682 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -2.949 0.988 3.815 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.054 3.711 6.235 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -5.204 -0.075 4.373 1.00 0.00 H new ATOM 560 N TYR A 39 -1.447 2.393 2.428 1.00 0.00 N ATOM 561 CA TYR A 39 -1.308 1.378 1.344 1.00 0.00 C ATOM 562 C TYR A 39 -1.300 -0.028 1.954 1.00 0.00 C ATOM 563 O TYR A 39 -0.742 -0.249 3.012 1.00 0.00 O ATOM 564 CB TYR A 39 0.050 1.671 0.703 1.00 0.00 C ATOM 565 CG TYR A 39 -0.116 2.564 -0.503 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.329 3.938 -0.335 1.00 0.00 C ATOM 567 CD2 TYR A 39 -0.040 2.020 -1.791 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.467 4.766 -1.455 1.00 0.00 C ATOM 569 CE2 TYR A 39 -0.180 2.848 -2.911 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.392 4.221 -2.744 1.00 0.00 C ATOM 571 OH TYR A 39 -0.526 5.038 -3.847 1.00 0.00 O ATOM 0 H TYR A 39 -0.781 2.296 3.195 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.124 1.424 0.623 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.706 2.150 1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.529 0.737 0.408 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.387 4.358 0.658 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.127 0.961 -1.920 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.631 5.826 -1.326 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.124 2.427 -3.904 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.020 4.563 -4.548 1.00 0.00 H new ATOM 581 N ARG A 40 -1.906 -0.980 1.299 1.00 0.00 N ATOM 582 CA ARG A 40 -1.919 -2.370 1.848 1.00 0.00 C ATOM 583 C ARG A 40 -1.617 -3.380 0.738 1.00 0.00 C ATOM 584 O ARG A 40 -2.172 -3.311 -0.343 1.00 0.00 O ATOM 585 CB ARG A 40 -3.333 -2.580 2.401 1.00 0.00 C ATOM 586 CG ARG A 40 -4.367 -2.027 1.417 1.00 0.00 C ATOM 587 CD ARG A 40 -5.632 -2.890 1.462 1.00 0.00 C ATOM 588 NE ARG A 40 -5.973 -3.155 0.035 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.156 -3.607 -0.281 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.726 -4.520 0.457 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.769 -3.147 -1.339 1.00 0.00 N ATOM 0 H ARG A 40 -2.392 -0.859 0.410 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.163 -2.511 2.620 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.512 -3.642 2.571 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.433 -2.081 3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.609 -0.995 1.670 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.956 -2.019 0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.456 -3.819 2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.444 -2.372 1.972 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.281 -2.983 -0.695 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.247 -4.881 1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.651 -4.872 0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.323 -2.435 -1.918 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.693 -3.500 -1.587 1.00 0.00 H new ATOM 605 N CYS A 41 -0.734 -4.313 0.998 1.00 0.00 N ATOM 606 CA CYS A 41 -0.381 -5.333 -0.036 1.00 0.00 C ATOM 607 C CYS A 41 -1.442 -6.439 -0.080 1.00 0.00 C ATOM 608 O CYS A 41 -1.705 -7.100 0.906 1.00 0.00 O ATOM 609 CB CYS A 41 0.973 -5.897 0.404 1.00 0.00 C ATOM 610 SG CYS A 41 1.754 -6.734 -0.994 1.00 0.00 S ATOM 0 H CYS A 41 -0.241 -4.412 1.886 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.335 -4.904 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.614 -5.093 0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.838 -6.594 1.231 1.00 0.00 H new ATOM 0 HG CYS A 41 2.018 -5.867 -1.926 1.00 0.00 H new ATOM 615 N VAL A 42 -2.058 -6.635 -1.217 1.00 0.00 N ATOM 616 CA VAL A 42 -3.108 -7.682 -1.340 1.00 0.00 C ATOM 617 C VAL A 42 -2.665 -8.783 -2.311 1.00 0.00 C ATOM 618 O VAL A 42 -1.756 -8.600 -3.097 1.00 0.00 O ATOM 619 CB VAL A 42 -4.323 -6.942 -1.895 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.846 -5.958 -0.849 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.935 -6.178 -3.167 1.00 0.00 C ATOM 0 H VAL A 42 -1.875 -6.108 -2.071 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.315 -8.172 -0.388 1.00 0.00 H new ATOM 0 HB VAL A 42 -5.101 -7.666 -2.136 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.713 -5.431 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.133 -6.502 0.051 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.065 -5.238 -0.604 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.807 -5.653 -3.556 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.152 -5.457 -2.934 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.570 -6.880 -3.916 1.00 0.00 H new ATOM 631 N CYS A 43 -3.301 -9.926 -2.259 1.00 0.00 N ATOM 632 CA CYS A 43 -2.922 -11.039 -3.171 1.00 0.00 C ATOM 633 C CYS A 43 -3.997 -11.257 -4.241 1.00 0.00 C ATOM 634 O CYS A 43 -5.159 -11.446 -3.937 1.00 0.00 O ATOM 635 CB CYS A 43 -2.807 -12.273 -2.275 1.00 0.00 C ATOM 636 SG CYS A 43 -2.204 -13.675 -3.248 1.00 0.00 S ATOM 0 H CYS A 43 -4.069 -10.134 -1.620 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.992 -10.827 -3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.127 -12.072 -1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.777 -12.510 -1.839 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.387 -14.384 -2.527 1.00 0.00 H new ATOM 641 N HIS A 44 -3.613 -11.241 -5.489 1.00 0.00 N ATOM 642 CA HIS A 44 -4.602 -11.459 -6.587 1.00 0.00 C ATOM 643 C HIS A 44 -3.994 -12.360 -7.662 1.00 0.00 C ATOM 644 O HIS A 44 -2.833 -12.715 -7.604 1.00 0.00 O ATOM 645 CB HIS A 44 -4.894 -10.074 -7.161 1.00 0.00 C ATOM 646 CG HIS A 44 -5.485 -9.198 -6.091 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.841 -8.917 -6.033 1.00 0.00 N ATOM 648 CD2 HIS A 44 -4.919 -8.535 -5.032 1.00 0.00 C ATOM 649 CE1 HIS A 44 -7.044 -8.117 -4.971 1.00 0.00 C ATOM 650 NE2 HIS A 44 -5.905 -7.853 -4.325 1.00 0.00 N ATOM 0 H HIS A 44 -2.653 -11.086 -5.798 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.510 -11.943 -6.228 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.977 -9.628 -7.545 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.584 -10.156 -8.001 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -7.555 -9.255 -6.678 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.868 -8.541 -4.784 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -8.010 -7.735 -4.676 1.00 0.00 H new ATOM 658 N ARG A 45 -4.770 -12.732 -8.641 1.00 0.00 N ATOM 659 CA ARG A 45 -4.249 -13.605 -9.720 1.00 0.00 C ATOM 660 C ARG A 45 -4.468 -12.950 -11.086 1.00 0.00 C ATOM 661 O ARG A 45 -3.543 -12.962 -11.881 1.00 0.00 O ATOM 662 CB ARG A 45 -5.056 -14.896 -9.605 1.00 0.00 C ATOM 663 CG ARG A 45 -4.432 -15.963 -10.501 1.00 0.00 C ATOM 664 CD ARG A 45 -5.529 -16.872 -11.062 1.00 0.00 C ATOM 665 NE ARG A 45 -5.598 -16.541 -12.513 1.00 0.00 N ATOM 666 CZ ARG A 45 -5.419 -17.477 -13.406 1.00 0.00 C ATOM 667 NH1 ARG A 45 -4.483 -18.370 -13.237 1.00 0.00 N ATOM 668 NH2 ARG A 45 -6.176 -17.517 -14.469 1.00 0.00 N ATOM 669 OXT ARG A 45 -5.557 -12.449 -11.314 1.00 0.00 O ATOM 0 H ARG A 45 -5.750 -12.465 -8.737 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.178 -13.784 -9.627 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.072 -15.238 -8.570 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.091 -14.719 -9.898 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.884 -15.492 -11.317 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.712 -16.553 -9.933 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.287 -17.924 -10.908 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.484 -16.689 -10.569 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.785 -15.583 -12.809 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.891 -18.337 -12.407 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.344 -19.101 -13.935 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.906 -16.818 -14.602 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.037 -18.248 -15.167 1.00 0.00 H new