USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 180:sc= 0.478 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -174:sc= 0.508 (180deg=-0.00472) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc=-0.00336 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.46) 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=-0.00499 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 28 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.042) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.586 5.664 -1.537 1.00 0.00 N ATOM 19 CA CYS A 2 8.522 4.620 -1.668 1.00 0.00 C ATOM 20 C CYS A 2 7.730 4.496 -0.359 1.00 0.00 C ATOM 21 O CYS A 2 8.242 4.750 0.716 1.00 0.00 O ATOM 22 CB CYS A 2 9.274 3.321 -1.972 1.00 0.00 C ATOM 23 SG CYS A 2 8.120 1.927 -1.933 1.00 0.00 S ATOM 0 HA CYS A 2 7.801 4.863 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.750 3.385 -2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.068 3.169 -1.241 1.00 0.00 H new ATOM 28 N LEU A 3 6.482 4.105 -0.449 1.00 0.00 N ATOM 29 CA LEU A 3 5.641 3.959 0.781 1.00 0.00 C ATOM 30 C LEU A 3 5.776 2.540 1.349 1.00 0.00 C ATOM 31 O LEU A 3 5.386 1.573 0.721 1.00 0.00 O ATOM 32 CB LEU A 3 4.203 4.217 0.315 1.00 0.00 C ATOM 33 CG LEU A 3 4.077 5.647 -0.223 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.827 5.754 -1.101 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.962 6.625 0.949 1.00 0.00 C ATOM 0 H LEU A 3 6.008 3.880 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 3 5.942 4.648 1.570 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.929 3.502 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.511 4.069 1.144 1.00 0.00 H new ATOM 0 HG LEU A 3 4.959 5.891 -0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.737 6.771 -1.484 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.908 5.058 -1.936 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.945 5.510 -0.509 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.872 7.642 0.567 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.080 6.381 1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.851 6.550 1.574 1.00 0.00 H new ATOM 47 N GLY A 4 6.325 2.409 2.532 1.00 0.00 N ATOM 48 CA GLY A 4 6.487 1.054 3.143 1.00 0.00 C ATOM 49 C GLY A 4 5.221 0.678 3.924 1.00 0.00 C ATOM 50 O GLY A 4 4.208 1.350 3.845 1.00 0.00 O ATOM 0 H GLY A 4 6.668 3.183 3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.677 0.315 2.365 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.351 1.046 3.808 1.00 0.00 H new ATOM 54 N PHE A 5 5.275 -0.394 4.678 1.00 0.00 N ATOM 55 CA PHE A 5 4.079 -0.825 5.472 1.00 0.00 C ATOM 56 C PHE A 5 3.785 0.193 6.583 1.00 0.00 C ATOM 57 O PHE A 5 4.683 0.668 7.254 1.00 0.00 O ATOM 58 CB PHE A 5 4.466 -2.184 6.067 1.00 0.00 C ATOM 59 CG PHE A 5 3.356 -2.691 6.962 1.00 0.00 C ATOM 60 CD1 PHE A 5 2.188 -3.221 6.400 1.00 0.00 C ATOM 61 CD2 PHE A 5 3.499 -2.633 8.354 1.00 0.00 C ATOM 62 CE1 PHE A 5 1.163 -3.691 7.230 1.00 0.00 C ATOM 63 CE2 PHE A 5 2.474 -3.103 9.183 1.00 0.00 C ATOM 64 CZ PHE A 5 1.306 -3.632 8.622 1.00 0.00 C ATOM 0 H PHE A 5 6.096 -0.990 4.778 1.00 0.00 H new ATOM 0 HA PHE A 5 3.178 -0.892 4.862 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.655 -2.900 5.267 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.390 -2.091 6.637 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.078 -3.267 5.327 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.400 -2.226 8.788 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.262 -4.099 6.797 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.584 -3.057 10.256 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.515 -3.995 9.262 1.00 0.00 H new ATOM 74 N GLY A 6 2.534 0.534 6.774 1.00 0.00 N ATOM 75 CA GLY A 6 2.175 1.525 7.834 1.00 0.00 C ATOM 76 C GLY A 6 1.903 2.890 7.193 1.00 0.00 C ATOM 77 O GLY A 6 0.959 3.571 7.547 1.00 0.00 O ATOM 0 H GLY A 6 1.746 0.168 6.240 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.294 1.186 8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.986 1.607 8.558 1.00 0.00 H new ATOM 81 N LYS A 7 2.725 3.293 6.250 1.00 0.00 N ATOM 82 CA LYS A 7 2.521 4.616 5.578 1.00 0.00 C ATOM 83 C LYS A 7 1.200 4.623 4.798 1.00 0.00 C ATOM 84 O LYS A 7 0.659 3.585 4.467 1.00 0.00 O ATOM 85 CB LYS A 7 3.708 4.767 4.618 1.00 0.00 C ATOM 86 CG LYS A 7 4.584 5.945 5.058 1.00 0.00 C ATOM 87 CD LYS A 7 5.924 5.424 5.585 1.00 0.00 C ATOM 88 CE LYS A 7 5.761 4.949 7.034 1.00 0.00 C ATOM 89 NZ LYS A 7 5.983 6.162 7.873 1.00 0.00 N ATOM 0 H LYS A 7 3.529 2.761 5.917 1.00 0.00 H new ATOM 0 HA LYS A 7 2.470 5.434 6.297 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.296 3.849 4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.348 4.929 3.602 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.750 6.620 4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.076 6.519 5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.277 4.603 4.961 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.677 6.211 5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.768 4.531 7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.481 4.167 7.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.887 5.911 8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.938 6.534 7.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.279 6.887 7.628 1.00 0.00 H new ATOM 103 N GLY A 8 0.682 5.790 4.500 1.00 0.00 N ATOM 104 CA GLY A 8 -0.601 5.874 3.739 1.00 0.00 C ATOM 105 C GLY A 8 -0.368 5.451 2.284 1.00 0.00 C ATOM 106 O GLY A 8 0.757 5.305 1.842 1.00 0.00 O ATOM 0 H GLY A 8 1.094 6.688 4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.351 5.230 4.199 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.990 6.892 3.774 1.00 0.00 H new ATOM 110 N CYS A 9 -1.425 5.248 1.539 1.00 0.00 N ATOM 111 CA CYS A 9 -1.274 4.828 0.113 1.00 0.00 C ATOM 112 C CYS A 9 -2.354 5.477 -0.760 1.00 0.00 C ATOM 113 O CYS A 9 -3.170 6.249 -0.289 1.00 0.00 O ATOM 114 CB CYS A 9 -1.448 3.306 0.129 1.00 0.00 C ATOM 115 SG CYS A 9 -3.149 2.897 0.596 1.00 0.00 S ATOM 0 H CYS A 9 -2.388 5.355 1.858 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.312 5.130 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.220 2.893 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.748 2.857 0.834 1.00 0.00 H new ATOM 120 N ASN A 10 -2.366 5.157 -2.030 1.00 0.00 N ATOM 121 CA ASN A 10 -3.391 5.734 -2.948 1.00 0.00 C ATOM 122 C ASN A 10 -4.066 4.609 -3.744 1.00 0.00 C ATOM 123 O ASN A 10 -3.394 3.808 -4.365 1.00 0.00 O ATOM 124 CB ASN A 10 -2.614 6.664 -3.883 1.00 0.00 C ATOM 125 CG ASN A 10 -2.672 8.095 -3.345 1.00 0.00 C ATOM 126 OD1 ASN A 10 -1.988 8.428 -2.397 1.00 0.00 O ATOM 127 ND2 ASN A 10 -3.466 8.962 -3.914 1.00 0.00 N ATOM 0 H ASN A 10 -1.705 4.517 -2.471 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.177 6.267 -2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.578 6.335 -3.961 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.037 6.624 -4.887 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.512 9.919 -3.563 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.040 8.683 -4.710 1.00 0.00 H new ATOM 134 N PRO A 11 -5.378 4.582 -3.700 1.00 0.00 N ATOM 135 CA PRO A 11 -6.142 3.537 -4.433 1.00 0.00 C ATOM 136 C PRO A 11 -6.051 3.773 -5.947 1.00 0.00 C ATOM 137 O PRO A 11 -5.891 2.846 -6.717 1.00 0.00 O ATOM 138 CB PRO A 11 -7.572 3.715 -3.926 1.00 0.00 C ATOM 139 CG PRO A 11 -7.644 5.136 -3.465 1.00 0.00 C ATOM 140 CD PRO A 11 -6.267 5.507 -2.980 1.00 0.00 C ATOM 0 HA PRO A 11 -5.765 2.528 -4.265 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.298 3.519 -4.715 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.791 3.024 -3.112 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.957 5.791 -4.278 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.378 5.247 -2.667 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.030 6.547 -3.206 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.178 5.388 -1.900 1.00 0.00 H new ATOM 148 N SER A 12 -6.136 5.011 -6.373 1.00 0.00 N ATOM 149 CA SER A 12 -6.038 5.317 -7.834 1.00 0.00 C ATOM 150 C SER A 12 -4.573 5.241 -8.287 1.00 0.00 C ATOM 151 O SER A 12 -4.278 4.814 -9.387 1.00 0.00 O ATOM 152 CB SER A 12 -6.582 6.742 -7.984 1.00 0.00 C ATOM 153 OG SER A 12 -5.800 7.636 -7.199 1.00 0.00 O ATOM 0 H SER A 12 -6.269 5.823 -5.770 1.00 0.00 H new ATOM 0 HA SER A 12 -6.597 4.609 -8.446 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.556 7.044 -9.031 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.624 6.780 -7.667 1.00 0.00 H new ATOM 0 HG SER A 12 -6.148 8.547 -7.297 1.00 0.00 H new ATOM 159 N ASN A 13 -3.656 5.648 -7.439 1.00 0.00 N ATOM 160 CA ASN A 13 -2.208 5.599 -7.802 1.00 0.00 C ATOM 161 C ASN A 13 -1.439 4.780 -6.753 1.00 0.00 C ATOM 162 O ASN A 13 -0.718 5.322 -5.934 1.00 0.00 O ATOM 163 CB ASN A 13 -1.751 7.063 -7.804 1.00 0.00 C ATOM 164 CG ASN A 13 -0.473 7.205 -8.636 1.00 0.00 C ATOM 165 OD1 ASN A 13 0.534 6.593 -8.335 1.00 0.00 O ATOM 166 ND2 ASN A 13 -0.468 7.995 -9.676 1.00 0.00 N ATOM 0 H ASN A 13 -3.853 6.013 -6.507 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.029 5.124 -8.767 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.536 7.698 -8.215 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.571 7.399 -6.783 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.379 8.098 -10.234 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.312 8.509 -9.930 1.00 0.00 H new ATOM 173 N ASP A 14 -1.594 3.477 -6.772 1.00 0.00 N ATOM 174 CA ASP A 14 -0.881 2.614 -5.776 1.00 0.00 C ATOM 175 C ASP A 14 0.638 2.777 -5.920 1.00 0.00 C ATOM 176 O ASP A 14 1.203 2.514 -6.965 1.00 0.00 O ATOM 177 CB ASP A 14 -1.303 1.178 -6.109 1.00 0.00 C ATOM 178 CG ASP A 14 -1.182 0.300 -4.858 1.00 0.00 C ATOM 179 OD1 ASP A 14 -0.064 0.058 -4.430 1.00 0.00 O ATOM 180 OD2 ASP A 14 -2.210 -0.118 -4.352 1.00 0.00 O ATOM 0 H ASP A 14 -2.184 2.974 -7.435 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.132 2.882 -4.750 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.330 1.166 -6.475 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.675 0.780 -6.906 1.00 0.00 H new ATOM 185 N GLN A 15 1.297 3.212 -4.874 1.00 0.00 N ATOM 186 CA GLN A 15 2.779 3.399 -4.938 1.00 0.00 C ATOM 187 C GLN A 15 3.450 2.772 -3.705 1.00 0.00 C ATOM 188 O GLN A 15 4.393 3.314 -3.157 1.00 0.00 O ATOM 189 CB GLN A 15 2.982 4.918 -4.958 1.00 0.00 C ATOM 190 CG GLN A 15 3.811 5.312 -6.185 1.00 0.00 C ATOM 191 CD GLN A 15 4.956 6.233 -5.755 1.00 0.00 C ATOM 192 OE1 GLN A 15 6.066 5.785 -5.548 1.00 0.00 O ATOM 193 NE2 GLN A 15 4.732 7.512 -5.610 1.00 0.00 N ATOM 0 H GLN A 15 0.871 3.446 -3.977 1.00 0.00 H new ATOM 0 HA GLN A 15 3.222 2.918 -5.810 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.017 5.423 -4.982 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.487 5.239 -4.047 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.210 4.420 -6.669 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.180 5.816 -6.917 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.800 7.889 -5.784 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.489 8.133 -5.323 1.00 0.00 H new ATOM 202 N CYS A 16 2.974 1.629 -3.271 1.00 0.00 N ATOM 203 CA CYS A 16 3.586 0.964 -2.079 1.00 0.00 C ATOM 204 C CYS A 16 4.863 0.218 -2.487 1.00 0.00 C ATOM 205 O CYS A 16 5.088 -0.057 -3.652 1.00 0.00 O ATOM 206 CB CYS A 16 2.523 -0.017 -1.575 1.00 0.00 C ATOM 207 SG CYS A 16 2.847 -0.419 0.161 1.00 0.00 S ATOM 0 H CYS A 16 2.190 1.130 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 16 3.870 1.680 -1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.530 0.421 -1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.536 -0.925 -2.178 1.00 0.00 H new ATOM 212 N CYS A 17 5.702 -0.105 -1.536 1.00 0.00 N ATOM 213 CA CYS A 17 6.970 -0.829 -1.862 1.00 0.00 C ATOM 214 C CYS A 17 6.674 -2.281 -2.250 1.00 0.00 C ATOM 215 O CYS A 17 5.836 -2.935 -1.657 1.00 0.00 O ATOM 216 CB CYS A 17 7.807 -0.772 -0.581 1.00 0.00 C ATOM 217 SG CYS A 17 8.992 0.595 -0.688 1.00 0.00 S ATOM 0 H CYS A 17 5.564 0.101 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 17 7.491 -0.379 -2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.158 -0.636 0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.336 -1.714 -0.438 1.00 0.00 H new ATOM 222 N LYS A 18 7.361 -2.785 -3.244 1.00 0.00 N ATOM 223 CA LYS A 18 7.131 -4.198 -3.683 1.00 0.00 C ATOM 224 C LYS A 18 8.045 -5.172 -2.917 1.00 0.00 C ATOM 225 O LYS A 18 8.141 -6.334 -3.264 1.00 0.00 O ATOM 226 CB LYS A 18 7.471 -4.212 -5.177 1.00 0.00 C ATOM 227 CG LYS A 18 6.198 -3.995 -6.000 1.00 0.00 C ATOM 228 CD LYS A 18 6.233 -4.890 -7.242 1.00 0.00 C ATOM 229 CE LYS A 18 6.329 -4.021 -8.500 1.00 0.00 C ATOM 230 NZ LYS A 18 6.476 -4.983 -9.629 1.00 0.00 N ATOM 0 H LYS A 18 8.072 -2.279 -3.772 1.00 0.00 H new ATOM 0 HA LYS A 18 6.107 -4.517 -3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.198 -3.431 -5.401 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.931 -5.163 -5.446 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.319 -4.225 -5.398 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.117 -2.949 -6.295 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.085 -5.568 -7.190 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.336 -5.508 -7.282 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.438 -3.404 -8.622 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.181 -3.343 -8.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.548 -4.459 -10.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.336 -5.552 -9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.647 -5.611 -9.661 1.00 0.00 H new ATOM 244 N SER A 19 8.710 -4.716 -1.877 1.00 0.00 N ATOM 245 CA SER A 19 9.605 -5.629 -1.099 1.00 0.00 C ATOM 246 C SER A 19 8.768 -6.691 -0.371 1.00 0.00 C ATOM 247 O SER A 19 9.143 -7.846 -0.304 1.00 0.00 O ATOM 248 CB SER A 19 10.348 -4.719 -0.107 1.00 0.00 C ATOM 249 OG SER A 19 9.982 -5.047 1.230 1.00 0.00 O ATOM 0 H SER A 19 8.670 -3.755 -1.537 1.00 0.00 H new ATOM 0 HA SER A 19 10.305 -6.171 -1.735 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.425 -4.832 -0.235 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.110 -3.675 -0.311 1.00 0.00 H new ATOM 0 HG SER A 19 10.462 -4.463 1.853 1.00 0.00 H new ATOM 255 N SER A 20 7.634 -6.307 0.166 1.00 0.00 N ATOM 256 CA SER A 20 6.765 -7.289 0.882 1.00 0.00 C ATOM 257 C SER A 20 5.412 -7.439 0.165 1.00 0.00 C ATOM 258 O SER A 20 4.479 -7.999 0.711 1.00 0.00 O ATOM 259 CB SER A 20 6.568 -6.696 2.279 1.00 0.00 C ATOM 260 OG SER A 20 6.353 -7.749 3.211 1.00 0.00 O ATOM 0 H SER A 20 7.274 -5.353 0.138 1.00 0.00 H new ATOM 0 HA SER A 20 7.212 -8.282 0.916 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.444 -6.114 2.566 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.718 -6.014 2.281 1.00 0.00 H new ATOM 0 HG SER A 20 6.228 -7.372 4.107 1.00 0.00 H new ATOM 266 N ASN A 21 5.301 -6.945 -1.053 1.00 0.00 N ATOM 267 CA ASN A 21 4.016 -7.052 -1.814 1.00 0.00 C ATOM 268 C ASN A 21 2.851 -6.493 -0.981 1.00 0.00 C ATOM 269 O ASN A 21 2.014 -7.227 -0.487 1.00 0.00 O ATOM 270 CB ASN A 21 3.834 -8.550 -2.092 1.00 0.00 C ATOM 271 CG ASN A 21 3.284 -8.740 -3.508 1.00 0.00 C ATOM 272 OD1 ASN A 21 4.017 -9.082 -4.415 1.00 0.00 O ATOM 273 ND2 ASN A 21 2.016 -8.530 -3.737 1.00 0.00 N ATOM 0 H ASN A 21 6.054 -6.470 -1.551 1.00 0.00 H new ATOM 0 HA ASN A 21 4.035 -6.476 -2.739 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.787 -9.069 -1.987 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.151 -8.986 -1.363 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.640 -8.653 -4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.401 -8.243 -2.976 1.00 0.00 H new ATOM 280 N LEU A 22 2.801 -5.193 -0.820 1.00 0.00 N ATOM 281 CA LEU A 22 1.703 -4.571 -0.017 1.00 0.00 C ATOM 282 C LEU A 22 0.698 -3.865 -0.935 1.00 0.00 C ATOM 283 O LEU A 22 1.057 -3.322 -1.964 1.00 0.00 O ATOM 284 CB LEU A 22 2.403 -3.557 0.891 1.00 0.00 C ATOM 285 CG LEU A 22 3.226 -4.292 1.952 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.423 -3.428 2.358 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.351 -4.561 3.179 1.00 0.00 C ATOM 0 H LEU A 22 3.475 -4.535 -1.211 1.00 0.00 H new ATOM 0 HA LEU A 22 1.141 -5.312 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.051 -2.911 0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.665 -2.915 1.371 1.00 0.00 H new ATOM 0 HG LEU A 22 3.583 -5.238 1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.009 -3.951 3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.046 -3.235 1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.067 -2.482 2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.936 -5.084 3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.995 -3.615 3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.498 -5.176 2.890 1.00 0.00 H new ATOM 299 N VAL A 23 -0.559 -3.865 -0.564 1.00 0.00 N ATOM 300 CA VAL A 23 -1.601 -3.191 -1.406 1.00 0.00 C ATOM 301 C VAL A 23 -2.157 -1.958 -0.680 1.00 0.00 C ATOM 302 O VAL A 23 -1.932 -1.770 0.502 1.00 0.00 O ATOM 303 CB VAL A 23 -2.707 -4.238 -1.622 1.00 0.00 C ATOM 304 CG1 VAL A 23 -2.133 -5.453 -2.355 1.00 0.00 C ATOM 305 CG2 VAL A 23 -3.286 -4.686 -0.273 1.00 0.00 C ATOM 0 H VAL A 23 -0.911 -4.303 0.287 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.191 -2.844 -2.355 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.500 -3.790 -2.220 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.920 -6.192 -2.506 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.738 -5.141 -3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.332 -5.892 -1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.068 -5.427 -0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.495 -5.124 0.335 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.707 -3.825 0.246 1.00 0.00 H new ATOM 315 N CYS A 24 -2.879 -1.115 -1.379 1.00 0.00 N ATOM 316 CA CYS A 24 -3.446 0.104 -0.729 1.00 0.00 C ATOM 317 C CYS A 24 -4.838 -0.190 -0.158 1.00 0.00 C ATOM 318 O CYS A 24 -5.706 -0.699 -0.844 1.00 0.00 O ATOM 319 CB CYS A 24 -3.528 1.150 -1.843 1.00 0.00 C ATOM 320 SG CYS A 24 -4.128 2.715 -1.161 1.00 0.00 S ATOM 0 H CYS A 24 -3.099 -1.220 -2.370 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.833 0.446 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.547 1.291 -2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.197 0.805 -2.632 1.00 0.00 H new ATOM 325 N SER A 25 -5.055 0.132 1.094 1.00 0.00 N ATOM 326 CA SER A 25 -6.391 -0.119 1.720 1.00 0.00 C ATOM 327 C SER A 25 -7.378 0.993 1.339 1.00 0.00 C ATOM 328 O SER A 25 -6.996 2.019 0.806 1.00 0.00 O ATOM 329 CB SER A 25 -6.133 -0.113 3.227 1.00 0.00 C ATOM 330 OG SER A 25 -7.187 -0.801 3.887 1.00 0.00 O ATOM 0 H SER A 25 -4.363 0.559 1.710 1.00 0.00 H new ATOM 0 HA SER A 25 -6.830 -1.059 1.385 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.178 -0.591 3.446 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.068 0.912 3.592 1.00 0.00 H new ATOM 0 HG SER A 25 -7.023 -0.800 4.853 1.00 0.00 H new ATOM 336 N ARG A 26 -8.644 0.793 1.610 1.00 0.00 N ATOM 337 CA ARG A 26 -9.666 1.832 1.267 1.00 0.00 C ATOM 338 C ARG A 26 -10.197 2.512 2.538 1.00 0.00 C ATOM 339 O ARG A 26 -10.454 3.701 2.547 1.00 0.00 O ATOM 340 CB ARG A 26 -10.786 1.066 0.558 1.00 0.00 C ATOM 341 CG ARG A 26 -11.715 2.055 -0.154 1.00 0.00 C ATOM 342 CD ARG A 26 -13.121 1.454 -0.265 1.00 0.00 C ATOM 343 NE ARG A 26 -13.748 1.673 1.072 1.00 0.00 N ATOM 344 CZ ARG A 26 -14.946 1.211 1.314 1.00 0.00 C ATOM 345 NH1 ARG A 26 -15.997 1.915 0.982 1.00 0.00 N ATOM 346 NH2 ARG A 26 -15.091 0.044 1.886 1.00 0.00 N ATOM 0 H ARG A 26 -9.015 -0.046 2.055 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.251 2.623 0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.362 0.367 -0.163 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.351 0.477 1.280 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.753 2.995 0.397 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -11.327 2.283 -1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -13.696 1.940 -1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.077 0.393 -0.510 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.242 2.183 1.796 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.881 2.824 0.534 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -16.932 1.555 1.171 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -14.270 -0.504 2.142 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -16.025 -0.318 2.076 1.00 0.00 H new ATOM 360 N ALA A 27 -10.366 1.767 3.606 1.00 0.00 N ATOM 361 CA ALA A 27 -10.885 2.373 4.874 1.00 0.00 C ATOM 362 C ALA A 27 -9.800 3.218 5.550 1.00 0.00 C ATOM 363 O ALA A 27 -10.032 4.351 5.927 1.00 0.00 O ATOM 364 CB ALA A 27 -11.273 1.185 5.760 1.00 0.00 C ATOM 0 H ALA A 27 -10.167 0.768 3.654 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.730 3.036 4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.663 1.551 6.710 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.037 0.591 5.259 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.395 0.566 5.943 1.00 0.00 H new ATOM 370 N HIS A 28 -8.620 2.674 5.701 1.00 0.00 N ATOM 371 CA HIS A 28 -7.510 3.439 6.351 1.00 0.00 C ATOM 372 C HIS A 28 -6.588 4.074 5.296 1.00 0.00 C ATOM 373 O HIS A 28 -5.764 4.909 5.619 1.00 0.00 O ATOM 374 CB HIS A 28 -6.741 2.405 7.181 1.00 0.00 C ATOM 375 CG HIS A 28 -7.315 2.344 8.572 1.00 0.00 C ATOM 376 ND1 HIS A 28 -7.511 1.144 9.241 1.00 0.00 N ATOM 377 CD2 HIS A 28 -7.736 3.325 9.436 1.00 0.00 C ATOM 378 CE1 HIS A 28 -8.028 1.432 10.449 1.00 0.00 C ATOM 379 NE2 HIS A 28 -8.186 2.747 10.620 1.00 0.00 N ATOM 0 H HIS A 28 -8.375 1.730 5.402 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.890 4.257 6.963 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -6.804 1.425 6.708 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -5.685 2.671 7.224 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.720 4.385 9.228 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.284 0.690 11.191 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.557 3.225 11.441 1.00 0.00 H new ATOM 387 N ARG A 29 -6.719 3.686 4.042 1.00 0.00 N ATOM 388 CA ARG A 29 -5.853 4.262 2.962 1.00 0.00 C ATOM 389 C ARG A 29 -4.369 4.155 3.348 1.00 0.00 C ATOM 390 O ARG A 29 -3.688 5.149 3.524 1.00 0.00 O ATOM 391 CB ARG A 29 -6.283 5.730 2.829 1.00 0.00 C ATOM 392 CG ARG A 29 -7.516 5.826 1.926 1.00 0.00 C ATOM 393 CD ARG A 29 -7.566 7.210 1.271 1.00 0.00 C ATOM 394 NE ARG A 29 -8.513 8.001 2.109 1.00 0.00 N ATOM 395 CZ ARG A 29 -8.080 9.023 2.801 1.00 0.00 C ATOM 396 NH1 ARG A 29 -7.841 10.162 2.204 1.00 0.00 N ATOM 397 NH2 ARG A 29 -7.888 8.905 4.089 1.00 0.00 N ATOM 0 H ARG A 29 -7.394 2.991 3.723 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.968 3.727 2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.507 6.144 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.468 6.322 2.412 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.480 5.051 1.160 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.421 5.656 2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.579 7.672 1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.911 7.146 0.239 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.500 7.745 2.142 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.992 10.253 1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.503 10.959 2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.076 8.016 4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.550 9.701 4.629 1.00 0.00 H new ATOM 411 N TRP A 30 -3.868 2.950 3.476 1.00 0.00 N ATOM 412 CA TRP A 30 -2.430 2.761 3.849 1.00 0.00 C ATOM 413 C TRP A 30 -1.887 1.454 3.250 1.00 0.00 C ATOM 414 O TRP A 30 -2.608 0.694 2.630 1.00 0.00 O ATOM 415 CB TRP A 30 -2.408 2.719 5.386 1.00 0.00 C ATOM 416 CG TRP A 30 -2.976 1.423 5.885 1.00 0.00 C ATOM 417 CD1 TRP A 30 -4.230 0.983 5.644 1.00 0.00 C ATOM 418 CD2 TRP A 30 -2.336 0.403 6.704 1.00 0.00 C ATOM 419 NE1 TRP A 30 -4.401 -0.246 6.258 1.00 0.00 N ATOM 420 CE2 TRP A 30 -3.260 -0.645 6.925 1.00 0.00 C ATOM 421 CE3 TRP A 30 -1.055 0.288 7.269 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -2.924 -1.769 7.680 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -0.713 -0.841 8.030 1.00 0.00 C ATOM 424 CH2 TRP A 30 -1.646 -1.867 8.235 1.00 0.00 C ATOM 0 H TRP A 30 -4.394 2.087 3.338 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.798 3.562 3.465 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.385 2.836 5.744 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.984 3.553 5.787 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.978 1.505 5.066 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.263 -0.790 6.222 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.329 1.073 7.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.646 -2.557 7.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.275 -0.920 8.460 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.377 -2.733 8.822 1.00 0.00 H new ATOM 435 N CYS A 31 -0.617 1.194 3.431 1.00 0.00 N ATOM 436 CA CYS A 31 -0.015 -0.056 2.873 1.00 0.00 C ATOM 437 C CYS A 31 -0.295 -1.246 3.800 1.00 0.00 C ATOM 438 O CYS A 31 0.115 -1.264 4.946 1.00 0.00 O ATOM 439 CB CYS A 31 1.488 0.224 2.787 1.00 0.00 C ATOM 440 SG CYS A 31 1.865 1.009 1.199 1.00 0.00 S ATOM 0 H CYS A 31 0.030 1.794 3.942 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.434 -0.313 1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.796 0.872 3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.048 -0.705 2.888 1.00 0.00 H new ATOM 445 N LYS A 32 -0.995 -2.238 3.307 1.00 0.00 N ATOM 446 CA LYS A 32 -1.315 -3.437 4.145 1.00 0.00 C ATOM 447 C LYS A 32 -1.004 -4.727 3.372 1.00 0.00 C ATOM 448 O LYS A 32 -0.874 -4.718 2.162 1.00 0.00 O ATOM 449 CB LYS A 32 -2.816 -3.329 4.440 1.00 0.00 C ATOM 450 CG LYS A 32 -3.605 -3.275 3.126 1.00 0.00 C ATOM 451 CD LYS A 32 -5.066 -3.646 3.388 1.00 0.00 C ATOM 452 CE LYS A 32 -5.857 -3.558 2.079 1.00 0.00 C ATOM 453 NZ LYS A 32 -7.287 -3.473 2.492 1.00 0.00 N ATOM 0 H LYS A 32 -1.361 -2.269 2.355 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.724 -3.470 5.060 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.141 -4.183 5.034 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.016 -2.435 5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.545 -2.276 2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.170 -3.962 2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.129 -4.655 3.796 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.496 -2.974 4.131 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.562 -2.684 1.499 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.679 -4.432 1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.895 -3.513 1.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.515 -4.270 3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.450 -2.577 2.995 1.00 0.00 H new ATOM 467 N TYR A 33 -0.885 -5.837 4.062 1.00 0.00 N ATOM 468 CA TYR A 33 -0.583 -7.128 3.366 1.00 0.00 C ATOM 469 C TYR A 33 -1.761 -8.103 3.494 1.00 0.00 C ATOM 470 O TYR A 33 -2.490 -8.089 4.469 1.00 0.00 O ATOM 471 CB TYR A 33 0.654 -7.690 4.075 1.00 0.00 C ATOM 472 CG TYR A 33 1.003 -9.043 3.491 1.00 0.00 C ATOM 473 CD1 TYR A 33 1.716 -9.125 2.288 1.00 0.00 C ATOM 474 CD2 TYR A 33 0.610 -10.214 4.152 1.00 0.00 C ATOM 475 CE1 TYR A 33 2.035 -10.376 1.747 1.00 0.00 C ATOM 476 CE2 TYR A 33 0.929 -11.465 3.611 1.00 0.00 C ATOM 477 CZ TYR A 33 1.641 -11.546 2.409 1.00 0.00 C ATOM 478 OH TYR A 33 1.957 -12.780 1.877 1.00 0.00 O ATOM 0 H TYR A 33 -0.984 -5.904 5.075 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.412 -6.980 2.300 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.494 -7.005 3.960 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.462 -7.782 5.144 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.020 -8.223 1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.061 -10.152 5.080 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.585 -10.439 0.820 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.626 -12.367 4.121 1.00 0.00 H new ATOM 0 HH TYR A 33 1.611 -13.487 2.461 1.00 0.00 H new