USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 25 SER OG : rot -165:sc= 0.0798 USER MOD Set 1.2: A 28 HIS : no HD1:sc= 0.135 K(o=0.21,f=-0.7) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= 0.298 (180deg=0.211) USER MOD Single : A 10 ASN : amide:sc= -0.044 K(o=-0.044,f=-1.9!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.019 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 6.612 7.955 2.504 1.00 0.00 N ATOM 19 CA CYS A 2 5.817 6.765 2.066 1.00 0.00 C ATOM 20 C CYS A 2 5.040 6.170 3.248 1.00 0.00 C ATOM 21 O CYS A 2 5.290 6.493 4.395 1.00 0.00 O ATOM 22 CB CYS A 2 6.851 5.764 1.541 1.00 0.00 C ATOM 23 SG CYS A 2 7.830 5.111 2.919 1.00 0.00 S ATOM 0 HA CYS A 2 5.079 7.024 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.349 4.948 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.505 6.249 0.816 1.00 0.00 H new ATOM 28 N LEU A 3 4.100 5.302 2.970 1.00 0.00 N ATOM 29 CA LEU A 3 3.299 4.675 4.065 1.00 0.00 C ATOM 30 C LEU A 3 3.866 3.295 4.413 1.00 0.00 C ATOM 31 O LEU A 3 4.316 2.564 3.550 1.00 0.00 O ATOM 32 CB LEU A 3 1.880 4.546 3.501 1.00 0.00 C ATOM 33 CG LEU A 3 1.228 5.930 3.415 1.00 0.00 C ATOM 34 CD1 LEU A 3 0.025 5.870 2.471 1.00 0.00 C ATOM 35 CD2 LEU A 3 0.761 6.365 4.807 1.00 0.00 C ATOM 0 H LEU A 3 3.852 5.000 2.028 1.00 0.00 H new ATOM 0 HA LEU A 3 3.320 5.267 4.980 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.912 4.087 2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.284 3.892 4.137 1.00 0.00 H new ATOM 0 HG LEU A 3 1.954 6.648 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.439 6.854 2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.356 5.562 1.479 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.700 5.150 2.851 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.298 7.350 4.744 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.036 5.646 5.189 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.617 6.409 5.481 1.00 0.00 H new ATOM 47 N GLY A 4 3.846 2.935 5.673 1.00 0.00 N ATOM 48 CA GLY A 4 4.383 1.604 6.091 1.00 0.00 C ATOM 49 C GLY A 4 3.372 0.504 5.747 1.00 0.00 C ATOM 50 O GLY A 4 2.584 0.638 4.831 1.00 0.00 O ATOM 0 H GLY A 4 3.479 3.509 6.432 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.330 1.410 5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.585 1.603 7.162 1.00 0.00 H new ATOM 54 N PHE A 5 3.392 -0.583 6.476 1.00 0.00 N ATOM 55 CA PHE A 5 2.435 -1.696 6.195 1.00 0.00 C ATOM 56 C PHE A 5 1.131 -1.486 6.975 1.00 0.00 C ATOM 57 O PHE A 5 1.139 -1.281 8.174 1.00 0.00 O ATOM 58 CB PHE A 5 3.151 -2.968 6.664 1.00 0.00 C ATOM 59 CG PHE A 5 2.208 -4.148 6.580 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.659 -4.524 5.347 1.00 0.00 C ATOM 61 CD2 PHE A 5 1.881 -4.862 7.738 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.785 -5.615 5.274 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.007 -5.953 7.664 1.00 0.00 C ATOM 64 CZ PHE A 5 0.459 -6.329 6.433 1.00 0.00 C ATOM 0 H PHE A 5 4.030 -0.748 7.254 1.00 0.00 H new ATOM 0 HA PHE A 5 2.164 -1.751 5.141 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.031 -3.149 6.047 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.501 -2.843 7.689 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.910 -3.972 4.453 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.303 -4.571 8.689 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.362 -5.906 4.324 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.756 -6.505 8.558 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.216 -7.170 6.377 1.00 0.00 H new ATOM 74 N GLY A 6 0.012 -1.539 6.296 1.00 0.00 N ATOM 75 CA GLY A 6 -1.301 -1.347 6.981 1.00 0.00 C ATOM 76 C GLY A 6 -1.585 0.150 7.151 1.00 0.00 C ATOM 77 O GLY A 6 -2.105 0.576 8.165 1.00 0.00 O ATOM 0 H GLY A 6 -0.047 -1.708 5.292 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.096 -1.813 6.400 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.289 -1.837 7.955 1.00 0.00 H new ATOM 81 N LYS A 7 -1.250 0.947 6.166 1.00 0.00 N ATOM 82 CA LYS A 7 -1.501 2.417 6.260 1.00 0.00 C ATOM 83 C LYS A 7 -2.535 2.837 5.211 1.00 0.00 C ATOM 84 O LYS A 7 -2.446 2.459 4.057 1.00 0.00 O ATOM 85 CB LYS A 7 -0.146 3.072 5.980 1.00 0.00 C ATOM 86 CG LYS A 7 0.555 3.383 7.306 1.00 0.00 C ATOM 87 CD LYS A 7 1.387 2.175 7.742 1.00 0.00 C ATOM 88 CE LYS A 7 1.062 1.825 9.197 1.00 0.00 C ATOM 89 NZ LYS A 7 2.247 1.067 9.689 1.00 0.00 N ATOM 0 H LYS A 7 -0.812 0.640 5.298 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.896 2.711 7.232 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.473 2.408 5.376 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.285 3.988 5.406 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.196 4.257 7.194 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.183 3.625 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.175 1.323 7.096 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.449 2.396 7.639 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.895 2.724 9.791 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.155 1.225 9.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.209 0.999 10.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.243 0.111 9.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.117 1.561 9.406 1.00 0.00 H new ATOM 103 N GLY A 8 -3.519 3.609 5.608 1.00 0.00 N ATOM 104 CA GLY A 8 -4.576 4.056 4.647 1.00 0.00 C ATOM 105 C GLY A 8 -3.936 4.730 3.430 1.00 0.00 C ATOM 106 O GLY A 8 -3.264 5.738 3.549 1.00 0.00 O ATOM 0 H GLY A 8 -3.635 3.950 6.562 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.171 3.201 4.327 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.256 4.751 5.141 1.00 0.00 H new ATOM 110 N CYS A 9 -4.143 4.176 2.259 1.00 0.00 N ATOM 111 CA CYS A 9 -3.553 4.772 1.021 1.00 0.00 C ATOM 112 C CYS A 9 -4.542 4.661 -0.149 1.00 0.00 C ATOM 113 O CYS A 9 -5.631 4.134 -0.005 1.00 0.00 O ATOM 114 CB CYS A 9 -2.288 3.949 0.747 1.00 0.00 C ATOM 115 SG CYS A 9 -2.727 2.389 -0.062 1.00 0.00 S ATOM 0 H CYS A 9 -4.698 3.333 2.108 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.328 5.832 1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.605 4.516 0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.765 3.749 1.682 1.00 0.00 H new ATOM 120 N ASN A 10 -4.169 5.151 -1.305 1.00 0.00 N ATOM 121 CA ASN A 10 -5.082 5.076 -2.488 1.00 0.00 C ATOM 122 C ASN A 10 -4.580 4.023 -3.483 1.00 0.00 C ATOM 123 O ASN A 10 -3.390 3.887 -3.686 1.00 0.00 O ATOM 124 CB ASN A 10 -5.034 6.469 -3.123 1.00 0.00 C ATOM 125 CG ASN A 10 -5.936 7.434 -2.344 1.00 0.00 C ATOM 126 OD1 ASN A 10 -6.661 7.032 -1.454 1.00 0.00 O ATOM 127 ND2 ASN A 10 -5.921 8.704 -2.645 1.00 0.00 N ATOM 0 H ASN A 10 -3.270 5.600 -1.481 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.095 4.791 -2.203 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.009 6.840 -3.127 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.358 6.415 -4.162 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.516 9.356 -2.134 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.314 9.044 -3.391 1.00 0.00 H new ATOM 134 N PRO A 11 -5.510 3.315 -4.082 1.00 0.00 N ATOM 135 CA PRO A 11 -5.150 2.268 -5.076 1.00 0.00 C ATOM 136 C PRO A 11 -4.660 2.910 -6.384 1.00 0.00 C ATOM 137 O PRO A 11 -3.894 2.319 -7.121 1.00 0.00 O ATOM 138 CB PRO A 11 -6.460 1.515 -5.294 1.00 0.00 C ATOM 139 CG PRO A 11 -7.533 2.495 -4.944 1.00 0.00 C ATOM 140 CD PRO A 11 -6.965 3.417 -3.896 1.00 0.00 C ATOM 0 HA PRO A 11 -4.342 1.618 -4.739 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.555 1.178 -6.326 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.515 0.628 -4.663 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.843 3.057 -5.825 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.417 1.980 -4.567 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.314 4.440 -4.034 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.261 3.111 -2.893 1.00 0.00 H new ATOM 148 N SER A 12 -5.096 4.114 -6.674 1.00 0.00 N ATOM 149 CA SER A 12 -4.659 4.799 -7.930 1.00 0.00 C ATOM 150 C SER A 12 -3.365 5.590 -7.687 1.00 0.00 C ATOM 151 O SER A 12 -2.463 5.576 -8.503 1.00 0.00 O ATOM 152 CB SER A 12 -5.809 5.742 -8.293 1.00 0.00 C ATOM 153 OG SER A 12 -6.098 6.591 -7.187 1.00 0.00 O ATOM 0 H SER A 12 -5.738 4.652 -6.092 1.00 0.00 H new ATOM 0 HA SER A 12 -4.448 4.090 -8.731 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.541 6.341 -9.164 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.694 5.166 -8.563 1.00 0.00 H new ATOM 0 HG SER A 12 -6.833 7.195 -7.422 1.00 0.00 H new ATOM 159 N ASN A 13 -3.267 6.274 -6.572 1.00 0.00 N ATOM 160 CA ASN A 13 -2.029 7.062 -6.278 1.00 0.00 C ATOM 161 C ASN A 13 -0.935 6.143 -5.723 1.00 0.00 C ATOM 162 O ASN A 13 0.233 6.315 -6.015 1.00 0.00 O ATOM 163 CB ASN A 13 -2.447 8.096 -5.228 1.00 0.00 C ATOM 164 CG ASN A 13 -1.641 9.382 -5.426 1.00 0.00 C ATOM 165 OD1 ASN A 13 -0.597 9.557 -4.827 1.00 0.00 O ATOM 166 ND2 ASN A 13 -2.083 10.298 -6.246 1.00 0.00 N ATOM 0 H ASN A 13 -3.990 6.320 -5.854 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.623 7.536 -7.172 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.513 8.306 -5.314 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.280 7.700 -4.226 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.553 11.158 -6.383 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.958 10.153 -6.749 1.00 0.00 H new ATOM 173 N ASP A 14 -1.315 5.169 -4.927 1.00 0.00 N ATOM 174 CA ASP A 14 -0.323 4.215 -4.332 1.00 0.00 C ATOM 175 C ASP A 14 0.751 4.978 -3.544 1.00 0.00 C ATOM 176 O ASP A 14 1.810 5.294 -4.056 1.00 0.00 O ATOM 177 CB ASP A 14 0.287 3.459 -5.521 1.00 0.00 C ATOM 178 CG ASP A 14 -0.135 1.989 -5.459 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.539 1.226 -4.786 1.00 0.00 O ATOM 180 OD2 ASP A 14 -1.127 1.651 -6.085 1.00 0.00 O ATOM 0 H ASP A 14 -2.284 4.993 -4.661 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.790 3.528 -3.626 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.045 3.905 -6.459 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.374 3.538 -5.498 1.00 0.00 H new ATOM 185 N GLN A 15 0.477 5.277 -2.299 1.00 0.00 N ATOM 186 CA GLN A 15 1.470 6.024 -1.465 1.00 0.00 C ATOM 187 C GLN A 15 2.180 5.080 -0.481 1.00 0.00 C ATOM 188 O GLN A 15 2.664 5.506 0.551 1.00 0.00 O ATOM 189 CB GLN A 15 0.640 7.064 -0.708 1.00 0.00 C ATOM 190 CG GLN A 15 0.191 8.166 -1.672 1.00 0.00 C ATOM 191 CD GLN A 15 -0.635 9.205 -0.910 1.00 0.00 C ATOM 192 OE1 GLN A 15 -0.142 10.265 -0.578 1.00 0.00 O ATOM 193 NE2 GLN A 15 -1.881 8.944 -0.615 1.00 0.00 N ATOM 0 H GLN A 15 -0.392 5.036 -1.823 1.00 0.00 H new ATOM 0 HA GLN A 15 2.252 6.480 -2.072 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.229 6.589 -0.253 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.229 7.494 0.102 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.060 8.640 -2.129 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.401 7.737 -2.481 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.295 8.055 -0.893 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.439 9.630 -0.106 1.00 0.00 H new ATOM 202 N CYS A 16 2.257 3.807 -0.792 1.00 0.00 N ATOM 203 CA CYS A 16 2.946 2.848 0.128 1.00 0.00 C ATOM 204 C CYS A 16 4.459 2.875 -0.123 1.00 0.00 C ATOM 205 O CYS A 16 4.919 3.361 -1.140 1.00 0.00 O ATOM 206 CB CYS A 16 2.371 1.472 -0.216 1.00 0.00 C ATOM 207 SG CYS A 16 0.612 1.422 0.205 1.00 0.00 S ATOM 0 H CYS A 16 1.873 3.392 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 16 2.789 3.100 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.506 1.266 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.908 0.696 0.330 1.00 0.00 H new ATOM 212 N CYS A 17 5.235 2.358 0.797 1.00 0.00 N ATOM 213 CA CYS A 17 6.718 2.356 0.611 1.00 0.00 C ATOM 214 C CYS A 17 7.146 1.150 -0.234 1.00 0.00 C ATOM 215 O CYS A 17 7.009 0.011 0.175 1.00 0.00 O ATOM 216 CB CYS A 17 7.305 2.269 2.023 1.00 0.00 C ATOM 217 SG CYS A 17 8.680 3.435 2.176 1.00 0.00 S ATOM 0 H CYS A 17 4.906 1.938 1.667 1.00 0.00 H new ATOM 0 HA CYS A 17 7.067 3.246 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.537 2.496 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.650 1.255 2.223 1.00 0.00 H new ATOM 222 N LYS A 18 7.668 1.399 -1.410 1.00 0.00 N ATOM 223 CA LYS A 18 8.116 0.277 -2.295 1.00 0.00 C ATOM 224 C LYS A 18 9.350 -0.421 -1.702 1.00 0.00 C ATOM 225 O LYS A 18 9.612 -1.574 -1.990 1.00 0.00 O ATOM 226 CB LYS A 18 8.463 0.938 -3.632 1.00 0.00 C ATOM 227 CG LYS A 18 8.301 -0.078 -4.764 1.00 0.00 C ATOM 228 CD LYS A 18 8.951 0.466 -6.038 1.00 0.00 C ATOM 229 CE LYS A 18 10.107 -0.448 -6.456 1.00 0.00 C ATOM 230 NZ LYS A 18 10.027 -0.525 -7.943 1.00 0.00 N ATOM 0 H LYS A 18 7.804 2.333 -1.797 1.00 0.00 H new ATOM 0 HA LYS A 18 7.347 -0.488 -2.404 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.813 1.796 -3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.486 1.312 -3.609 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.762 -1.026 -4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.244 -0.277 -4.939 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.213 0.525 -6.838 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.318 1.478 -5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.066 -0.042 -6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.011 -1.436 -6.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.789 -1.135 -8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.107 -0.922 -8.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.129 0.428 -8.346 1.00 0.00 H new ATOM 244 N SER A 19 10.106 0.267 -0.875 1.00 0.00 N ATOM 245 CA SER A 19 11.321 -0.356 -0.257 1.00 0.00 C ATOM 246 C SER A 19 10.932 -1.567 0.603 1.00 0.00 C ATOM 247 O SER A 19 11.679 -2.521 0.712 1.00 0.00 O ATOM 248 CB SER A 19 11.933 0.741 0.615 1.00 0.00 C ATOM 249 OG SER A 19 12.537 1.724 -0.217 1.00 0.00 O ATOM 0 H SER A 19 9.932 1.234 -0.602 1.00 0.00 H new ATOM 0 HA SER A 19 12.019 -0.718 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.163 1.198 1.237 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.675 0.313 1.289 1.00 0.00 H new ATOM 0 HG SER A 19 12.928 2.429 0.340 1.00 0.00 H new ATOM 255 N SER A 20 9.769 -1.536 1.211 1.00 0.00 N ATOM 256 CA SER A 20 9.331 -2.686 2.062 1.00 0.00 C ATOM 257 C SER A 20 8.271 -3.526 1.331 1.00 0.00 C ATOM 258 O SER A 20 7.463 -4.188 1.953 1.00 0.00 O ATOM 259 CB SER A 20 8.737 -2.041 3.316 1.00 0.00 C ATOM 260 OG SER A 20 9.789 -1.527 4.123 1.00 0.00 O ATOM 0 H SER A 20 9.105 -0.764 1.154 1.00 0.00 H new ATOM 0 HA SER A 20 10.154 -3.361 2.298 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.052 -1.240 3.037 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.158 -2.775 3.877 1.00 0.00 H new ATOM 0 HG SER A 20 9.412 -1.112 4.926 1.00 0.00 H new ATOM 266 N ASN A 21 8.274 -3.505 0.014 1.00 0.00 N ATOM 267 CA ASN A 21 7.274 -4.301 -0.771 1.00 0.00 C ATOM 268 C ASN A 21 5.846 -3.993 -0.297 1.00 0.00 C ATOM 269 O ASN A 21 5.101 -4.879 0.083 1.00 0.00 O ATOM 270 CB ASN A 21 7.635 -5.769 -0.512 1.00 0.00 C ATOM 271 CG ASN A 21 7.598 -6.546 -1.829 1.00 0.00 C ATOM 272 OD1 ASN A 21 6.598 -7.145 -2.165 1.00 0.00 O ATOM 273 ND2 ASN A 21 8.655 -6.561 -2.596 1.00 0.00 N ATOM 0 H ASN A 21 8.931 -2.967 -0.551 1.00 0.00 H new ATOM 0 HA ASN A 21 7.303 -4.061 -1.834 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.627 -5.837 -0.066 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.935 -6.206 0.200 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.639 -7.076 -3.476 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.496 -6.058 -2.315 1.00 0.00 H new ATOM 280 N LEU A 22 5.461 -2.740 -0.314 1.00 0.00 N ATOM 281 CA LEU A 22 4.086 -2.370 0.137 1.00 0.00 C ATOM 282 C LEU A 22 3.264 -1.835 -1.041 1.00 0.00 C ATOM 283 O LEU A 22 3.668 -0.908 -1.721 1.00 0.00 O ATOM 284 CB LEU A 22 4.283 -1.275 1.190 1.00 0.00 C ATOM 285 CG LEU A 22 5.001 -1.849 2.415 1.00 0.00 C ATOM 286 CD1 LEU A 22 5.499 -0.701 3.295 1.00 0.00 C ATOM 287 CD2 LEU A 22 4.030 -2.722 3.216 1.00 0.00 C ATOM 0 H LEU A 22 6.041 -1.959 -0.621 1.00 0.00 H new ATOM 0 HA LEU A 22 3.547 -3.228 0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.864 -0.455 0.769 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.317 -0.864 1.484 1.00 0.00 H new ATOM 0 HG LEU A 22 5.848 -2.454 2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.010 -1.107 4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.190 -0.080 2.726 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.651 -0.097 3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.542 -3.130 4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.183 -2.119 3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.674 -3.539 2.589 1.00 0.00 H new ATOM 299 N VAL A 23 2.112 -2.408 -1.279 1.00 0.00 N ATOM 300 CA VAL A 23 1.247 -1.936 -2.405 1.00 0.00 C ATOM 301 C VAL A 23 -0.108 -1.481 -1.852 1.00 0.00 C ATOM 302 O VAL A 23 -0.476 -1.819 -0.744 1.00 0.00 O ATOM 303 CB VAL A 23 1.070 -3.146 -3.333 1.00 0.00 C ATOM 304 CG1 VAL A 23 0.518 -2.679 -4.682 1.00 0.00 C ATOM 305 CG2 VAL A 23 2.420 -3.839 -3.556 1.00 0.00 C ATOM 0 H VAL A 23 1.731 -3.186 -0.740 1.00 0.00 H new ATOM 0 HA VAL A 23 1.687 -1.093 -2.937 1.00 0.00 H new ATOM 0 HB VAL A 23 0.376 -3.848 -2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.392 -3.538 -5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.446 -2.193 -4.532 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.214 -1.973 -5.135 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.284 -4.696 -4.216 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.118 -3.137 -4.012 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.818 -4.177 -2.599 1.00 0.00 H new ATOM 315 N CYS A 24 -0.852 -0.719 -2.608 1.00 0.00 N ATOM 316 CA CYS A 24 -2.181 -0.247 -2.111 1.00 0.00 C ATOM 317 C CYS A 24 -3.282 -1.241 -2.496 1.00 0.00 C ATOM 318 O CYS A 24 -3.340 -1.716 -3.615 1.00 0.00 O ATOM 319 CB CYS A 24 -2.413 1.106 -2.786 1.00 0.00 C ATOM 320 SG CYS A 24 -1.664 2.410 -1.779 1.00 0.00 S ATOM 0 H CYS A 24 -0.600 -0.403 -3.545 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.201 -0.162 -1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.978 1.107 -3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.481 1.289 -2.903 1.00 0.00 H new ATOM 325 N SER A 25 -4.154 -1.557 -1.571 1.00 0.00 N ATOM 326 CA SER A 25 -5.257 -2.522 -1.866 1.00 0.00 C ATOM 327 C SER A 25 -6.549 -1.768 -2.202 1.00 0.00 C ATOM 328 O SER A 25 -6.719 -0.617 -1.842 1.00 0.00 O ATOM 329 CB SER A 25 -5.425 -3.332 -0.580 1.00 0.00 C ATOM 330 OG SER A 25 -6.322 -4.410 -0.815 1.00 0.00 O ATOM 0 H SER A 25 -4.149 -1.186 -0.621 1.00 0.00 H new ATOM 0 HA SER A 25 -5.032 -3.157 -2.723 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.459 -3.714 -0.249 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.806 -2.694 0.217 1.00 0.00 H new ATOM 0 HG SER A 25 -6.613 -4.786 0.042 1.00 0.00 H new ATOM 336 N ARG A 26 -7.461 -2.412 -2.886 1.00 0.00 N ATOM 337 CA ARG A 26 -8.748 -1.742 -3.246 1.00 0.00 C ATOM 338 C ARG A 26 -9.813 -2.038 -2.183 1.00 0.00 C ATOM 339 O ARG A 26 -10.494 -1.146 -1.714 1.00 0.00 O ATOM 340 CB ARG A 26 -9.148 -2.340 -4.596 1.00 0.00 C ATOM 341 CG ARG A 26 -10.153 -1.416 -5.290 1.00 0.00 C ATOM 342 CD ARG A 26 -10.339 -1.861 -6.743 1.00 0.00 C ATOM 343 NE ARG A 26 -9.206 -1.240 -7.488 1.00 0.00 N ATOM 344 CZ ARG A 26 -9.437 -0.298 -8.364 1.00 0.00 C ATOM 345 NH1 ARG A 26 -9.867 -0.608 -9.560 1.00 0.00 N ATOM 346 NH2 ARG A 26 -9.237 0.954 -8.043 1.00 0.00 N ATOM 0 H ARG A 26 -7.370 -3.374 -3.211 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.648 -0.658 -3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.266 -2.471 -5.223 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.586 -3.328 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.108 -1.442 -4.766 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.799 -0.386 -5.257 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.318 -2.947 -6.828 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.299 -1.529 -7.137 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.250 -1.551 -7.314 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.022 -1.585 -9.809 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.047 0.127 -10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.901 1.194 -7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.417 1.690 -8.725 1.00 0.00 H new ATOM 360 N LYS A 27 -9.955 -3.282 -1.795 1.00 0.00 N ATOM 361 CA LYS A 27 -10.971 -3.637 -0.754 1.00 0.00 C ATOM 362 C LYS A 27 -10.495 -3.176 0.630 1.00 0.00 C ATOM 363 O LYS A 27 -11.285 -2.780 1.465 1.00 0.00 O ATOM 364 CB LYS A 27 -11.080 -5.165 -0.800 1.00 0.00 C ATOM 365 CG LYS A 27 -11.870 -5.587 -2.043 1.00 0.00 C ATOM 366 CD LYS A 27 -12.698 -6.834 -1.724 1.00 0.00 C ATOM 367 CE LYS A 27 -13.471 -7.271 -2.973 1.00 0.00 C ATOM 368 NZ LYS A 27 -12.626 -8.322 -3.609 1.00 0.00 N ATOM 0 H LYS A 27 -9.412 -4.067 -2.154 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.932 -3.156 -0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.085 -5.610 -0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.575 -5.532 0.099 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.524 -4.776 -2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.188 -5.792 -2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.046 -7.640 -1.387 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.391 -6.624 -0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.454 -7.662 -2.711 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.632 -6.432 -3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -13.093 -8.668 -4.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.699 -7.920 -3.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.496 -9.112 -2.945 1.00 0.00 H new ATOM 382 N HIS A 28 -9.207 -3.223 0.873 1.00 0.00 N ATOM 383 CA HIS A 28 -8.669 -2.789 2.199 1.00 0.00 C ATOM 384 C HIS A 28 -8.278 -1.303 2.164 1.00 0.00 C ATOM 385 O HIS A 28 -8.225 -0.650 3.190 1.00 0.00 O ATOM 386 CB HIS A 28 -7.432 -3.662 2.436 1.00 0.00 C ATOM 387 CG HIS A 28 -7.841 -5.107 2.542 1.00 0.00 C ATOM 388 ND1 HIS A 28 -8.038 -5.904 1.424 1.00 0.00 N ATOM 389 CD2 HIS A 28 -8.097 -5.911 3.624 1.00 0.00 C ATOM 390 CE1 HIS A 28 -8.397 -7.126 1.855 1.00 0.00 C ATOM 391 NE2 HIS A 28 -8.448 -7.186 3.189 1.00 0.00 N ATOM 0 H HIS A 28 -8.504 -3.544 0.207 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.407 -2.901 2.993 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -6.723 -3.534 1.618 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.925 -3.350 3.349 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.036 -5.602 4.657 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.617 -7.958 1.202 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.692 -7.992 3.764 1.00 0.00 H new ATOM 399 N ARG A 29 -8.003 -0.767 0.991 1.00 0.00 N ATOM 400 CA ARG A 29 -7.610 0.677 0.870 1.00 0.00 C ATOM 401 C ARG A 29 -6.427 0.996 1.797 1.00 0.00 C ATOM 402 O ARG A 29 -6.413 2.002 2.483 1.00 0.00 O ATOM 403 CB ARG A 29 -8.859 1.473 1.273 1.00 0.00 C ATOM 404 CG ARG A 29 -9.677 1.810 0.022 1.00 0.00 C ATOM 405 CD ARG A 29 -11.104 1.278 0.182 1.00 0.00 C ATOM 406 NE ARG A 29 -11.714 1.390 -1.173 1.00 0.00 N ATOM 407 CZ ARG A 29 -12.968 1.731 -1.300 1.00 0.00 C ATOM 408 NH1 ARG A 29 -13.901 0.816 -1.255 1.00 0.00 N ATOM 409 NH2 ARG A 29 -13.289 2.987 -1.471 1.00 0.00 N ATOM 0 H ARG A 29 -8.035 -1.275 0.107 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.284 0.928 -0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.464 0.893 1.970 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.569 2.389 1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.696 2.889 -0.133 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.211 1.370 -0.859 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.103 0.245 0.530 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.662 1.861 0.915 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.151 1.200 -2.002 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.649 -0.163 -1.121 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.881 1.081 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.560 3.700 -1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.268 3.254 -1.570 1.00 0.00 H new ATOM 423 N TRP A 30 -5.433 0.142 1.817 1.00 0.00 N ATOM 424 CA TRP A 30 -4.244 0.384 2.691 1.00 0.00 C ATOM 425 C TRP A 30 -2.983 -0.234 2.069 1.00 0.00 C ATOM 426 O TRP A 30 -3.011 -0.739 0.962 1.00 0.00 O ATOM 427 CB TRP A 30 -4.592 -0.271 4.044 1.00 0.00 C ATOM 428 CG TRP A 30 -4.473 -1.775 3.990 1.00 0.00 C ATOM 429 CD1 TRP A 30 -4.455 -2.534 2.865 1.00 0.00 C ATOM 430 CD2 TRP A 30 -4.365 -2.708 5.105 1.00 0.00 C ATOM 431 NE1 TRP A 30 -4.334 -3.864 3.221 1.00 0.00 N ATOM 432 CE2 TRP A 30 -4.276 -4.023 4.590 1.00 0.00 C ATOM 433 CE3 TRP A 30 -4.332 -2.541 6.501 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -4.160 -5.132 5.429 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -4.215 -3.654 7.349 1.00 0.00 C ATOM 436 CH2 TRP A 30 -4.129 -4.947 6.814 1.00 0.00 C ATOM 0 H TRP A 30 -5.394 -0.714 1.264 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.030 1.446 2.812 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.929 0.118 4.817 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.608 0.003 4.329 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.524 -2.159 1.855 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.293 -4.634 2.553 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.397 -1.549 6.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.095 -6.126 5.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -4.191 -3.513 8.420 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.039 -5.799 7.471 1.00 0.00 H new ATOM 447 N CYS A 31 -1.880 -0.201 2.773 1.00 0.00 N ATOM 448 CA CYS A 31 -0.625 -0.793 2.221 1.00 0.00 C ATOM 449 C CYS A 31 -0.542 -2.278 2.590 1.00 0.00 C ATOM 450 O CYS A 31 -0.612 -2.643 3.749 1.00 0.00 O ATOM 451 CB CYS A 31 0.519 -0.012 2.873 1.00 0.00 C ATOM 452 SG CYS A 31 0.566 1.673 2.209 1.00 0.00 S ATOM 0 H CYS A 31 -1.795 0.209 3.703 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.584 -0.727 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.383 0.017 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.468 -0.514 2.685 1.00 0.00 H new ATOM 457 N LYS A 32 -0.398 -3.134 1.612 1.00 0.00 N ATOM 458 CA LYS A 32 -0.311 -4.598 1.893 1.00 0.00 C ATOM 459 C LYS A 32 1.052 -5.141 1.450 1.00 0.00 C ATOM 460 O LYS A 32 1.713 -4.567 0.605 1.00 0.00 O ATOM 461 CB LYS A 32 -1.437 -5.230 1.070 1.00 0.00 C ATOM 462 CG LYS A 32 -1.935 -6.496 1.771 1.00 0.00 C ATOM 463 CD LYS A 32 -2.069 -7.630 0.751 1.00 0.00 C ATOM 464 CE LYS A 32 -2.472 -8.922 1.469 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.963 -8.896 1.515 1.00 0.00 N ATOM 0 H LYS A 32 -0.337 -2.881 0.626 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.411 -4.821 2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.257 -4.521 0.951 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.078 -5.473 0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.241 -6.784 2.560 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.897 -6.306 2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.816 -7.371 0.000 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.125 -7.773 0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.110 -9.799 0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.048 -8.964 2.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.311 -9.751 1.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.280 -8.054 2.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.340 -8.864 0.546 1.00 0.00 H new ATOM 479 N TYR A 33 1.475 -6.244 2.013 1.00 0.00 N ATOM 480 CA TYR A 33 2.795 -6.825 1.625 1.00 0.00 C ATOM 481 C TYR A 33 2.631 -7.739 0.406 1.00 0.00 C ATOM 482 O TYR A 33 1.771 -8.600 0.376 1.00 0.00 O ATOM 483 CB TYR A 33 3.262 -7.625 2.844 1.00 0.00 C ATOM 484 CG TYR A 33 4.664 -7.200 3.216 1.00 0.00 C ATOM 485 CD1 TYR A 33 4.861 -6.099 4.059 1.00 0.00 C ATOM 486 CD2 TYR A 33 5.765 -7.907 2.718 1.00 0.00 C ATOM 487 CE1 TYR A 33 6.159 -5.705 4.403 1.00 0.00 C ATOM 488 CE2 TYR A 33 7.063 -7.512 3.062 1.00 0.00 C ATOM 489 CZ TYR A 33 7.260 -6.411 3.904 1.00 0.00 C ATOM 490 OH TYR A 33 8.540 -6.022 4.243 1.00 0.00 O ATOM 0 H TYR A 33 0.964 -6.767 2.724 1.00 0.00 H new ATOM 0 HA TYR A 33 3.517 -6.056 1.351 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.585 -7.459 3.682 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.240 -8.692 2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.011 -5.554 4.443 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.613 -8.757 2.069 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.311 -4.856 5.053 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.913 -8.057 2.678 1.00 0.00 H new ATOM 0 HH TYR A 33 9.188 -6.619 3.813 1.00 0.00 H new