USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 193 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 71 CYS SG : rot -107:sc= 1.01 USER MOD Set 1.2: A 73 THR OG1 : rot 148:sc= 0.909 USER MOD Set 1.3: A 74 CYS SG : rot 72:sc= -1.53! USER MOD Set 1.4: A 76 ASN : amide:sc= -0.831 K(o=8.1,f=3.7!) USER MOD Set 1.5: A 78 ASN : amide:sc= 2.39 K(o=8.1,f=-0.65!) USER MOD Set 1.6: A 85 CYS SG : rot 111:sc= 3.35 USER MOD Set 1.7: A 87 MET CE :methyl -171:sc= -0.0353 (180deg=0) USER MOD Set 1.8: A 88 CYS SG : rot -47:sc= 1.23 USER MOD Set 1.9: A 90 THR OG1 : rot 87:sc= 1.61 USER MOD Single : A 70 GLN : amide:sc= 0.557 K(o=0.56,f=-0.16) USER MOD Single : A 72 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0363) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0.106 USER MOD Single : A 86 ASN : amide:sc= -4.56! C(o=-4.6!,f=-4.2!) USER MOD Single : A 89 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 56 N ASP A 68 -8.774 1.327 0.260 1.00 0.00 N ATOM 57 CA ASP A 68 -7.344 1.329 0.560 1.00 0.00 C ATOM 58 C ASP A 68 -6.759 -0.067 0.408 1.00 0.00 C ATOM 59 O ASP A 68 -7.489 -1.044 0.225 1.00 0.00 O ATOM 60 CB ASP A 68 -7.084 1.821 1.997 1.00 0.00 C ATOM 61 CG ASP A 68 -7.936 3.010 2.412 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.181 2.901 2.400 1.00 0.00 O ATOM 63 OD2 ASP A 68 -7.361 4.058 2.772 1.00 0.00 O ATOM 0 HA ASP A 68 -6.864 2.005 -0.147 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.266 0.999 2.689 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -6.032 2.091 2.092 1.00 0.00 H new ATOM 68 N TRP A 69 -5.441 -0.160 0.493 1.00 0.00 N ATOM 69 CA TRP A 69 -4.762 -1.435 0.392 1.00 0.00 C ATOM 70 C TRP A 69 -3.774 -1.600 1.547 1.00 0.00 C ATOM 71 O TRP A 69 -3.584 -0.679 2.344 1.00 0.00 O ATOM 72 CB TRP A 69 -4.062 -1.567 -0.966 1.00 0.00 C ATOM 73 CG TRP A 69 -3.105 -0.459 -1.298 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.405 0.800 -1.747 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.677 -0.528 -1.227 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.250 1.508 -1.955 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.179 0.719 -1.640 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.774 -1.524 -0.852 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.183 0.997 -1.686 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.578 -1.248 -0.898 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.044 0.005 -1.314 1.00 0.00 C ATOM 0 H TRP A 69 -4.821 0.638 0.632 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.500 -2.234 0.462 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.521 -2.513 -0.988 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.822 -1.616 -1.746 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.403 1.178 -1.912 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.198 2.470 -2.291 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.127 -2.493 -0.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.546 1.963 -2.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.287 -2.010 -0.609 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.108 0.191 -1.341 1.00 0.00 H new ATOM 92 N GLN A 70 -3.140 -2.762 1.625 1.00 0.00 N ATOM 93 CA GLN A 70 -2.277 -3.097 2.742 1.00 0.00 C ATOM 94 C GLN A 70 -0.903 -3.483 2.228 1.00 0.00 C ATOM 95 O GLN A 70 -0.782 -4.227 1.251 1.00 0.00 O ATOM 96 CB GLN A 70 -2.883 -4.251 3.550 1.00 0.00 C ATOM 97 CG GLN A 70 -2.338 -4.366 4.966 1.00 0.00 C ATOM 98 CD GLN A 70 -2.040 -5.798 5.369 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.868 -6.467 5.986 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.854 -6.281 5.035 1.00 0.00 N ATOM 0 H GLN A 70 -3.211 -3.494 0.918 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.183 -2.228 3.393 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.964 -4.120 3.597 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.698 -5.187 3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.427 -3.773 5.049 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -3.059 -3.940 5.663 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.192 -5.698 4.523 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.602 -7.236 5.289 1.00 0.00 H new ATOM 109 N CYS A 71 0.121 -2.985 2.889 1.00 0.00 N ATOM 110 CA CYS A 71 1.474 -3.237 2.508 1.00 0.00 C ATOM 111 C CYS A 71 1.838 -4.677 2.777 1.00 0.00 C ATOM 112 O CYS A 71 1.332 -5.298 3.714 1.00 0.00 O ATOM 113 CB CYS A 71 2.370 -2.313 3.304 1.00 0.00 C ATOM 114 SG CYS A 71 2.740 -0.756 2.452 1.00 0.00 S ATOM 0 H CYS A 71 0.025 -2.390 3.712 1.00 0.00 H new ATOM 0 HA CYS A 71 1.600 -3.054 1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 71 1.894 -2.091 4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 71 3.305 -2.828 3.526 1.00 0.00 H new ATOM 0 HG CYS A 71 3.971 -0.772 2.034 1.00 0.00 H new ATOM 119 N LYS A 72 2.717 -5.201 1.959 1.00 0.00 N ATOM 120 CA LYS A 72 3.191 -6.554 2.146 1.00 0.00 C ATOM 121 C LYS A 72 4.542 -6.517 2.838 1.00 0.00 C ATOM 122 O LYS A 72 5.097 -7.547 3.216 1.00 0.00 O ATOM 123 CB LYS A 72 3.267 -7.300 0.813 1.00 0.00 C ATOM 124 CG LYS A 72 3.395 -6.411 -0.420 1.00 0.00 C ATOM 125 CD LYS A 72 3.137 -7.197 -1.693 1.00 0.00 C ATOM 126 CE LYS A 72 1.654 -7.239 -2.025 1.00 0.00 C ATOM 127 NZ LYS A 72 1.059 -8.576 -1.764 1.00 0.00 N ATOM 0 H LYS A 72 3.119 -4.714 1.158 1.00 0.00 H new ATOM 0 HA LYS A 72 2.486 -7.098 2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.119 -7.979 0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.373 -7.915 0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.688 -5.584 -0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 72 4.393 -5.975 -0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.684 -6.744 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.515 -8.213 -1.579 1.00 0.00 H new ATOM 0 HE2 LYS A 72 1.130 -6.488 -1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 72 1.510 -6.977 -3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 0.046 -8.470 -1.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 1.179 -9.179 -2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 1.536 -9.016 -0.951 1.00 0.00 H new ATOM 141 N THR A 73 5.050 -5.306 3.006 1.00 0.00 N ATOM 142 CA THR A 73 6.297 -5.079 3.712 1.00 0.00 C ATOM 143 C THR A 73 6.030 -4.460 5.084 1.00 0.00 C ATOM 144 O THR A 73 6.571 -4.902 6.099 1.00 0.00 O ATOM 145 CB THR A 73 7.213 -4.151 2.900 1.00 0.00 C ATOM 146 OG1 THR A 73 7.060 -4.420 1.497 1.00 0.00 O ATOM 147 CG2 THR A 73 8.661 -4.336 3.309 1.00 0.00 C ATOM 0 H THR A 73 4.609 -4.455 2.657 1.00 0.00 H new ATOM 0 HA THR A 73 6.791 -6.041 3.845 1.00 0.00 H new ATOM 0 HB THR A 73 6.928 -3.118 3.101 1.00 0.00 H new ATOM 0 HG1 THR A 73 7.197 -3.594 0.989 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.293 -3.670 2.722 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.773 -4.103 4.368 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.960 -5.369 3.132 1.00 0.00 H new ATOM 155 N CYS A 74 5.180 -3.441 5.100 1.00 0.00 N ATOM 156 CA CYS A 74 4.811 -2.758 6.330 1.00 0.00 C ATOM 157 C CYS A 74 3.757 -3.539 7.098 1.00 0.00 C ATOM 158 O CYS A 74 3.753 -3.555 8.330 1.00 0.00 O ATOM 159 CB CYS A 74 4.235 -1.387 6.001 1.00 0.00 C ATOM 160 SG CYS A 74 5.405 -0.243 5.223 1.00 0.00 S ATOM 0 H CYS A 74 4.730 -3.067 4.264 1.00 0.00 H new ATOM 0 HA CYS A 74 5.709 -2.667 6.941 1.00 0.00 H new ATOM 0 HB2 CYS A 74 3.379 -1.517 5.339 1.00 0.00 H new ATOM 0 HB3 CYS A 74 3.861 -0.935 6.920 1.00 0.00 H new ATOM 0 HG CYS A 74 5.643 -0.628 4.004 1.00 0.00 H new ATOM 165 N SER A 75 2.864 -4.168 6.339 1.00 0.00 N ATOM 166 CA SER A 75 1.631 -4.737 6.874 1.00 0.00 C ATOM 167 C SER A 75 0.707 -3.619 7.348 1.00 0.00 C ATOM 168 O SER A 75 -0.244 -3.852 8.094 1.00 0.00 O ATOM 169 CB SER A 75 1.910 -5.722 8.013 1.00 0.00 C ATOM 170 OG SER A 75 2.599 -6.866 7.537 1.00 0.00 O ATOM 0 H SER A 75 2.975 -4.298 5.333 1.00 0.00 H new ATOM 0 HA SER A 75 1.141 -5.294 6.075 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.502 -5.232 8.786 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.970 -6.025 8.475 1.00 0.00 H new ATOM 0 HG SER A 75 2.768 -7.480 8.282 1.00 0.00 H new ATOM 176 N ASN A 76 0.996 -2.402 6.894 1.00 0.00 N ATOM 177 CA ASN A 76 0.214 -1.231 7.264 1.00 0.00 C ATOM 178 C ASN A 76 -0.810 -0.928 6.182 1.00 0.00 C ATOM 179 O ASN A 76 -0.850 -1.598 5.150 1.00 0.00 O ATOM 180 CB ASN A 76 1.129 -0.007 7.496 1.00 0.00 C ATOM 181 CG ASN A 76 1.529 0.730 6.216 1.00 0.00 C ATOM 182 OD1 ASN A 76 1.509 0.177 5.124 1.00 0.00 O ATOM 183 ND2 ASN A 76 1.910 1.991 6.346 1.00 0.00 N ATOM 0 H ASN A 76 1.773 -2.203 6.264 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.307 -1.445 8.197 1.00 0.00 H new ATOM 0 HB2 ASN A 76 0.620 0.692 8.160 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.032 -0.335 8.010 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.196 2.525 5.525 1.00 0.00 H new ATOM 0 HD22 ASN A 76 1.918 2.429 7.267 1.00 0.00 H new ATOM 190 N VAL A 77 -1.640 0.067 6.424 1.00 0.00 N ATOM 191 CA VAL A 77 -2.571 0.534 5.416 1.00 0.00 C ATOM 192 C VAL A 77 -2.140 1.906 4.928 1.00 0.00 C ATOM 193 O VAL A 77 -2.103 2.869 5.701 1.00 0.00 O ATOM 194 CB VAL A 77 -4.017 0.595 5.953 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.986 0.997 4.852 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.415 -0.747 6.549 1.00 0.00 C ATOM 0 H VAL A 77 -1.689 0.568 7.311 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.559 -0.177 4.590 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.061 1.352 6.736 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.999 1.033 5.254 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -4.713 1.980 4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.942 0.266 4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.437 -0.690 6.924 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.353 -1.519 5.782 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -3.741 -0.995 7.369 1.00 0.00 H new ATOM 206 N ASN A 78 -1.780 1.982 3.660 1.00 0.00 N ATOM 207 CA ASN A 78 -1.340 3.233 3.059 1.00 0.00 C ATOM 208 C ASN A 78 -2.551 4.094 2.705 1.00 0.00 C ATOM 209 O ASN A 78 -3.613 3.960 3.311 1.00 0.00 O ATOM 210 CB ASN A 78 -0.500 2.944 1.811 1.00 0.00 C ATOM 211 CG ASN A 78 0.965 3.310 1.980 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.335 4.481 1.888 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.808 2.314 2.214 1.00 0.00 N ATOM 0 H ASN A 78 -1.783 1.187 3.020 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.724 3.779 3.773 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.578 1.885 1.566 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.912 3.498 0.967 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.804 2.504 2.325 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.461 1.357 2.283 1.00 0.00 H new ATOM 220 N TRP A 79 -2.405 4.976 1.725 1.00 0.00 N ATOM 221 CA TRP A 79 -3.524 5.760 1.258 1.00 0.00 C ATOM 222 C TRP A 79 -4.366 4.867 0.363 1.00 0.00 C ATOM 223 O TRP A 79 -3.834 3.924 -0.232 1.00 0.00 O ATOM 224 CB TRP A 79 -3.015 7.006 0.516 1.00 0.00 C ATOM 225 CG TRP A 79 -4.071 7.825 -0.169 1.00 0.00 C ATOM 226 CD1 TRP A 79 -5.305 8.160 0.312 1.00 0.00 C ATOM 227 CD2 TRP A 79 -3.965 8.435 -1.458 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.978 8.920 -0.614 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.174 9.111 -1.704 1.00 0.00 C ATOM 230 CE3 TRP A 79 -2.963 8.472 -2.431 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.407 9.816 -2.883 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -3.194 9.173 -3.599 1.00 0.00 C ATOM 233 CH2 TRP A 79 -4.406 9.838 -3.817 1.00 0.00 C ATOM 0 H TRP A 79 -1.524 5.161 1.245 1.00 0.00 H new ATOM 0 HA TRP A 79 -4.136 6.115 2.088 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.491 7.643 1.228 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.284 6.691 -0.229 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -5.694 7.870 1.277 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.925 9.283 -0.506 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.024 7.962 -2.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -6.343 10.327 -3.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -2.426 9.208 -4.357 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -4.555 10.379 -4.740 1.00 0.00 H new ATOM 244 N ALA A 80 -5.662 5.154 0.295 1.00 0.00 N ATOM 245 CA ALA A 80 -6.629 4.355 -0.460 1.00 0.00 C ATOM 246 C ALA A 80 -6.095 3.862 -1.803 1.00 0.00 C ATOM 247 O ALA A 80 -6.454 2.780 -2.262 1.00 0.00 O ATOM 248 CB ALA A 80 -7.897 5.163 -0.673 1.00 0.00 C ATOM 0 H ALA A 80 -6.078 5.957 0.767 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.836 3.465 0.134 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.617 4.568 -1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.324 5.432 0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.661 6.070 -1.230 1.00 0.00 H new ATOM 254 N ARG A 81 -5.225 4.637 -2.422 1.00 0.00 N ATOM 255 CA ARG A 81 -4.758 4.312 -3.752 1.00 0.00 C ATOM 256 C ARG A 81 -3.292 4.694 -3.949 1.00 0.00 C ATOM 257 O ARG A 81 -2.915 5.187 -5.011 1.00 0.00 O ATOM 258 CB ARG A 81 -5.604 5.074 -4.756 1.00 0.00 C ATOM 259 CG ARG A 81 -5.683 6.547 -4.408 1.00 0.00 C ATOM 260 CD ARG A 81 -7.063 7.112 -4.680 1.00 0.00 C ATOM 261 NE ARG A 81 -7.219 7.461 -6.088 1.00 0.00 N ATOM 262 CZ ARG A 81 -8.355 7.879 -6.636 1.00 0.00 C ATOM 263 NH1 ARG A 81 -9.450 8.025 -5.898 1.00 0.00 N ATOM 264 NH2 ARG A 81 -8.387 8.151 -7.930 1.00 0.00 N ATOM 0 H ARG A 81 -4.831 5.490 -2.027 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.846 3.235 -3.894 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.181 4.957 -5.754 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.608 4.651 -4.783 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.433 6.687 -3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -4.943 7.099 -4.988 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.821 6.381 -4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.226 7.996 -4.063 1.00 0.00 H new ATOM 0 HE ARG A 81 -6.401 7.379 -6.692 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.424 7.816 -4.900 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -10.317 8.347 -6.329 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -7.546 8.039 -8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -9.253 8.473 -8.362 1.00 0.00 H new ATOM 278 N ARG A 82 -2.474 4.501 -2.926 1.00 0.00 N ATOM 279 CA ARG A 82 -1.046 4.802 -3.045 1.00 0.00 C ATOM 280 C ARG A 82 -0.421 4.001 -4.181 1.00 0.00 C ATOM 281 O ARG A 82 -0.607 2.789 -4.262 1.00 0.00 O ATOM 282 CB ARG A 82 -0.311 4.490 -1.743 1.00 0.00 C ATOM 283 CG ARG A 82 -0.319 5.631 -0.745 1.00 0.00 C ATOM 284 CD ARG A 82 0.922 6.498 -0.857 1.00 0.00 C ATOM 285 NE ARG A 82 0.687 7.840 -0.327 1.00 0.00 N ATOM 286 CZ ARG A 82 0.841 8.169 0.953 1.00 0.00 C ATOM 287 NH1 ARG A 82 1.262 7.265 1.828 1.00 0.00 N ATOM 288 NH2 ARG A 82 0.565 9.401 1.359 1.00 0.00 N ATOM 0 H ARG A 82 -2.763 4.143 -2.016 1.00 0.00 H new ATOM 0 HA ARG A 82 -0.950 5.866 -3.259 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.766 3.613 -1.282 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.722 4.229 -1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -1.205 6.245 -0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.389 5.228 0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.744 6.030 -0.315 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.227 6.566 -1.901 1.00 0.00 H new ATOM 0 HE ARG A 82 0.387 8.567 -0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 82 1.469 6.315 1.520 1.00 0.00 H new ATOM 0 HH12 ARG A 82 1.379 7.520 2.809 1.00 0.00 H new ATOM 0 HH21 ARG A 82 0.235 10.096 0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 82 0.683 9.653 2.340 1.00 0.00 H new ATOM 302 N SER A 83 0.302 4.682 -5.060 1.00 0.00 N ATOM 303 CA SER A 83 1.013 4.012 -6.138 1.00 0.00 C ATOM 304 C SER A 83 2.219 3.286 -5.564 1.00 0.00 C ATOM 305 O SER A 83 2.594 2.204 -6.023 1.00 0.00 O ATOM 306 CB SER A 83 1.449 5.031 -7.191 1.00 0.00 C ATOM 307 OG SER A 83 0.939 6.321 -6.886 1.00 0.00 O ATOM 0 H SER A 83 0.411 5.696 -5.047 1.00 0.00 H new ATOM 0 HA SER A 83 0.355 3.287 -6.618 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.537 5.067 -7.240 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.096 4.719 -8.174 1.00 0.00 H new ATOM 0 HG SER A 83 1.231 6.958 -7.571 1.00 0.00 H new ATOM 313 N GLU A 84 2.806 3.897 -4.542 1.00 0.00 N ATOM 314 CA GLU A 84 3.898 3.302 -3.796 1.00 0.00 C ATOM 315 C GLU A 84 3.843 3.784 -2.350 1.00 0.00 C ATOM 316 O GLU A 84 3.204 4.797 -2.051 1.00 0.00 O ATOM 317 CB GLU A 84 5.253 3.635 -4.435 1.00 0.00 C ATOM 318 CG GLU A 84 5.622 5.110 -4.391 1.00 0.00 C ATOM 319 CD GLU A 84 5.058 5.890 -5.561 1.00 0.00 C ATOM 320 OE1 GLU A 84 4.939 5.319 -6.662 1.00 0.00 O ATOM 321 OE2 GLU A 84 4.722 7.082 -5.378 1.00 0.00 O ATOM 0 H GLU A 84 2.534 4.822 -4.209 1.00 0.00 H new ATOM 0 HA GLU A 84 3.790 2.218 -3.816 1.00 0.00 H new ATOM 0 HB2 GLU A 84 6.030 3.063 -3.928 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.242 3.306 -5.474 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.256 5.544 -3.460 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.708 5.209 -4.384 1.00 0.00 H new ATOM 328 N CYS A 85 4.497 3.049 -1.466 1.00 0.00 N ATOM 329 CA CYS A 85 4.468 3.328 -0.036 1.00 0.00 C ATOM 330 C CYS A 85 5.194 4.617 0.333 1.00 0.00 C ATOM 331 O CYS A 85 5.957 5.173 -0.456 1.00 0.00 O ATOM 332 CB CYS A 85 5.123 2.174 0.702 1.00 0.00 C ATOM 333 SG CYS A 85 4.876 2.173 2.500 1.00 0.00 S ATOM 0 H CYS A 85 5.065 2.240 -1.718 1.00 0.00 H new ATOM 0 HA CYS A 85 3.423 3.448 0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.738 1.238 0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 85 6.194 2.193 0.498 1.00 0.00 H new ATOM 0 HG CYS A 85 4.103 1.182 2.831 1.00 0.00 H new ATOM 338 N ASN A 86 4.951 5.067 1.559 1.00 0.00 N ATOM 339 CA ASN A 86 5.712 6.161 2.142 1.00 0.00 C ATOM 340 C ASN A 86 6.723 5.607 3.142 1.00 0.00 C ATOM 341 O ASN A 86 7.602 6.319 3.618 1.00 0.00 O ATOM 342 CB ASN A 86 4.796 7.194 2.830 1.00 0.00 C ATOM 343 CG ASN A 86 3.800 6.613 3.838 1.00 0.00 C ATOM 344 OD1 ASN A 86 2.731 7.180 4.052 1.00 0.00 O ATOM 345 ND2 ASN A 86 4.130 5.497 4.474 1.00 0.00 N ATOM 0 H ASN A 86 4.228 4.687 2.170 1.00 0.00 H new ATOM 0 HA ASN A 86 6.235 6.674 1.335 1.00 0.00 H new ATOM 0 HB2 ASN A 86 5.421 7.926 3.342 1.00 0.00 H new ATOM 0 HB3 ASN A 86 4.240 7.731 2.062 1.00 0.00 H new ATOM 0 HD21 ASN A 86 3.491 5.091 5.158 1.00 0.00 H new ATOM 0 HD22 ASN A 86 5.023 5.044 4.280 1.00 0.00 H new ATOM 352 N MET A 87 6.593 4.319 3.445 1.00 0.00 N ATOM 353 CA MET A 87 7.409 3.683 4.469 1.00 0.00 C ATOM 354 C MET A 87 8.365 2.660 3.859 1.00 0.00 C ATOM 355 O MET A 87 9.582 2.810 3.959 1.00 0.00 O ATOM 356 CB MET A 87 6.514 3.019 5.518 1.00 0.00 C ATOM 357 CG MET A 87 7.262 2.535 6.750 1.00 0.00 C ATOM 358 SD MET A 87 6.355 2.839 8.282 1.00 0.00 S ATOM 359 CE MET A 87 4.970 1.720 8.081 1.00 0.00 C ATOM 0 H MET A 87 5.926 3.694 2.992 1.00 0.00 H new ATOM 0 HA MET A 87 8.010 4.454 4.952 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.746 3.728 5.827 1.00 0.00 H new ATOM 0 HB3 MET A 87 6.001 2.173 5.061 1.00 0.00 H new ATOM 0 HG2 MET A 87 7.458 1.467 6.655 1.00 0.00 H new ATOM 0 HG3 MET A 87 8.230 3.033 6.801 1.00 0.00 H new ATOM 0 HE1 MET A 87 4.236 1.905 8.866 1.00 0.00 H new ATOM 0 HE2 MET A 87 4.509 1.883 7.107 1.00 0.00 H new ATOM 0 HE3 MET A 87 5.321 0.690 8.148 1.00 0.00 H new ATOM 369 N CYS A 88 7.823 1.630 3.210 1.00 0.00 N ATOM 370 CA CYS A 88 8.661 0.583 2.636 1.00 0.00 C ATOM 371 C CYS A 88 9.025 0.916 1.197 1.00 0.00 C ATOM 372 O CYS A 88 9.962 0.346 0.639 1.00 0.00 O ATOM 373 CB CYS A 88 7.979 -0.791 2.718 1.00 0.00 C ATOM 374 SG CYS A 88 6.422 -0.951 1.777 1.00 0.00 S ATOM 0 H CYS A 88 6.821 1.500 3.071 1.00 0.00 H new ATOM 0 HA CYS A 88 9.578 0.533 3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 88 8.679 -1.547 2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 88 7.775 -1.015 3.765 1.00 0.00 H new ATOM 0 HG CYS A 88 5.664 0.078 2.014 1.00 0.00 H new ATOM 379 N ASN A 89 8.274 1.846 0.613 1.00 0.00 N ATOM 380 CA ASN A 89 8.517 2.322 -0.751 1.00 0.00 C ATOM 381 C ASN A 89 8.164 1.247 -1.773 1.00 0.00 C ATOM 382 O ASN A 89 8.616 1.284 -2.920 1.00 0.00 O ATOM 383 CB ASN A 89 9.977 2.765 -0.937 1.00 0.00 C ATOM 384 CG ASN A 89 10.256 4.138 -0.359 1.00 0.00 C ATOM 385 OD1 ASN A 89 10.290 5.131 -1.084 1.00 0.00 O ATOM 386 ND2 ASN A 89 10.469 4.200 0.947 1.00 0.00 N ATOM 0 H ASN A 89 7.479 2.293 1.070 1.00 0.00 H new ATOM 0 HA ASN A 89 7.873 3.186 -0.914 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.635 2.037 -0.464 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.218 2.768 -2.000 1.00 0.00 H new ATOM 0 HD21 ASN A 89 10.671 5.097 1.389 1.00 0.00 H new ATOM 0 HD22 ASN A 89 10.431 3.351 1.511 1.00 0.00 H new ATOM 393 N THR A 90 7.362 0.285 -1.346 1.00 0.00 N ATOM 394 CA THR A 90 6.920 -0.789 -2.216 1.00 0.00 C ATOM 395 C THR A 90 5.841 -0.297 -3.174 1.00 0.00 C ATOM 396 O THR A 90 4.873 0.338 -2.750 1.00 0.00 O ATOM 397 CB THR A 90 6.366 -1.962 -1.382 1.00 0.00 C ATOM 398 OG1 THR A 90 7.354 -2.393 -0.438 1.00 0.00 O ATOM 399 CG2 THR A 90 5.952 -3.134 -2.259 1.00 0.00 C ATOM 0 H THR A 90 7.002 0.228 -0.393 1.00 0.00 H new ATOM 0 HA THR A 90 7.780 -1.130 -2.793 1.00 0.00 H new ATOM 0 HB THR A 90 5.479 -1.607 -0.858 1.00 0.00 H new ATOM 0 HG1 THR A 90 7.282 -1.856 0.379 1.00 0.00 H new ATOM 0 HG21 THR A 90 5.567 -3.939 -1.633 1.00 0.00 H new ATOM 0 HG22 THR A 90 5.176 -2.812 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 90 6.816 -3.492 -2.820 1.00 0.00 H new ATOM 407 N PRO A 91 6.017 -0.540 -4.483 1.00 0.00 N ATOM 408 CA PRO A 91 4.971 -0.291 -5.471 1.00 0.00 C ATOM 409 C PRO A 91 3.759 -1.155 -5.188 1.00 0.00 C ATOM 410 O PRO A 91 3.902 -2.352 -4.929 1.00 0.00 O ATOM 411 CB PRO A 91 5.615 -0.677 -6.809 1.00 0.00 C ATOM 412 CG PRO A 91 7.084 -0.677 -6.545 1.00 0.00 C ATOM 413 CD PRO A 91 7.243 -1.063 -5.102 1.00 0.00 C ATOM 0 HA PRO A 91 4.621 0.741 -5.462 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.274 -1.657 -7.143 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.355 0.035 -7.592 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.598 -1.383 -7.197 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.515 0.306 -6.736 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.328 -2.143 -4.980 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.137 -0.621 -4.662 1.00 0.00 H new ATOM 421 N LYS A 92 2.591 -0.517 -5.262 1.00 0.00 N ATOM 422 CA LYS A 92 1.306 -1.077 -4.830 1.00 0.00 C ATOM 423 C LYS A 92 1.288 -2.599 -4.702 1.00 0.00 C ATOM 424 O LYS A 92 1.282 -3.133 -3.591 1.00 0.00 O ATOM 425 CB LYS A 92 0.194 -0.634 -5.775 1.00 0.00 C ATOM 426 CG LYS A 92 -1.178 -0.930 -5.220 1.00 0.00 C ATOM 427 CD LYS A 92 -2.194 0.114 -5.632 1.00 0.00 C ATOM 428 CE LYS A 92 -3.533 -0.144 -4.972 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.669 0.020 -5.914 1.00 0.00 N ATOM 0 H LYS A 92 2.508 0.429 -5.634 1.00 0.00 H new ATOM 0 HA LYS A 92 1.143 -0.685 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.285 0.436 -5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 92 0.312 -1.138 -6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.505 -1.911 -5.566 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.127 -0.976 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.834 1.106 -5.358 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.311 0.106 -6.716 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.545 -1.155 -4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.659 0.540 -4.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.563 -0.167 -5.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.676 0.992 -6.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.566 -0.650 -6.703 1.00 0.00 H new ATOM 443 N TYR A 93 1.277 -3.301 -5.823 1.00 0.00 N ATOM 444 CA TYR A 93 1.177 -4.748 -5.784 1.00 0.00 C ATOM 445 C TYR A 93 2.287 -5.411 -6.578 1.00 0.00 C ATOM 446 O TYR A 93 2.177 -5.599 -7.789 1.00 0.00 O ATOM 447 CB TYR A 93 -0.187 -5.204 -6.289 1.00 0.00 C ATOM 448 CG TYR A 93 -1.277 -5.034 -5.257 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.164 -5.615 -3.998 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.411 -4.282 -5.533 1.00 0.00 C ATOM 451 CE1 TYR A 93 -2.153 -5.450 -3.046 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.402 -4.116 -4.587 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.269 -4.700 -3.347 1.00 0.00 C ATOM 454 OH TYR A 93 -4.261 -4.537 -2.406 1.00 0.00 O ATOM 0 H TYR A 93 1.335 -2.898 -6.758 1.00 0.00 H new ATOM 0 HA TYR A 93 1.288 -5.056 -4.744 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.447 -4.637 -7.183 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.130 -6.252 -6.582 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.290 -6.204 -3.761 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.519 -3.820 -6.503 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.051 -5.906 -2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.279 -3.530 -4.818 1.00 0.00 H new ATOM 0 HH TYR A 93 -4.977 -3.980 -2.778 1.00 0.00 H new