USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 26 MET CE :methyl -121:sc= -0.109 (180deg=0) USER MOD Set 1.2: A 28 TYR OH : rot 180:sc=-0.000433 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.0831 (180deg=-0.474) USER MOD Single : A 16 ASN : amide:sc= -0.19 X(o=-0.19,f=-0.024) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc=-0.000702 X(o=-0.0007,f=-0.043) USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= -0.169 (180deg=-0.636) USER MOD Single : A 23 THR OG1 : rot 28:sc= -1.18 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -7.47! C(o=-7.5!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 5 1.183 -5.801 -5.580 1.00 1.00 N ATOM 50 CA CYS A 5 1.530 -4.574 -4.875 1.00 1.00 C ATOM 51 C CYS A 5 0.368 -3.585 -4.876 1.00 1.00 C ATOM 52 O CYS A 5 -0.754 -3.929 -5.249 1.00 1.00 O ATOM 53 CB CYS A 5 2.755 -3.927 -5.516 1.00 1.00 C ATOM 54 SG CYS A 5 4.307 -4.848 -5.271 1.00 1.00 S ATOM 0 HA CYS A 5 1.755 -4.837 -3.841 1.00 1.00 H new ATOM 0 HB2 CYS A 5 2.576 -3.819 -6.586 1.00 1.00 H new ATOM 0 HB3 CYS A 5 2.875 -2.923 -5.110 1.00 1.00 H new ATOM 59 N LEU A 6 0.649 -2.354 -4.461 1.00 1.00 N ATOM 60 CA LEU A 6 -0.365 -1.311 -4.415 1.00 1.00 C ATOM 61 C LEU A 6 0.280 0.075 -4.406 1.00 1.00 C ATOM 62 O LEU A 6 0.872 0.481 -3.406 1.00 1.00 O ATOM 63 CB LEU A 6 -1.248 -1.484 -3.178 1.00 1.00 C ATOM 64 CG LEU A 6 -2.563 -2.221 -3.428 1.00 1.00 C ATOM 65 CD1 LEU A 6 -2.420 -3.698 -3.091 1.00 1.00 C ATOM 66 CD2 LEU A 6 -3.690 -1.595 -2.619 1.00 1.00 C ATOM 0 H LEU A 6 1.574 -2.055 -4.151 1.00 1.00 H new ATOM 0 HA LEU A 6 -0.983 -1.399 -5.309 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -0.683 -2.025 -2.418 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -1.472 -0.499 -2.768 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.810 -2.132 -4.486 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.366 -4.207 -3.275 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.643 -4.140 -3.715 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -2.148 -3.807 -2.041 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -4.618 -2.134 -2.811 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.450 -1.651 -1.557 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.810 -0.551 -2.909 1.00 1.00 H new ATOM 78 N PRO A 7 0.172 0.826 -5.517 1.00 1.00 N ATOM 79 CA PRO A 7 0.748 2.171 -5.616 1.00 1.00 C ATOM 80 C PRO A 7 0.137 3.129 -4.607 1.00 1.00 C ATOM 81 O PRO A 7 -0.812 2.788 -3.901 1.00 1.00 O ATOM 82 CB PRO A 7 0.413 2.611 -7.046 1.00 1.00 C ATOM 83 CG PRO A 7 -0.722 1.742 -7.464 1.00 1.00 C ATOM 84 CD PRO A 7 -0.521 0.433 -6.757 1.00 1.00 C ATOM 0 HA PRO A 7 1.817 2.171 -5.404 1.00 1.00 H new ATOM 0 HB2 PRO A 7 0.136 3.665 -7.079 1.00 1.00 H new ATOM 0 HB3 PRO A 7 1.270 2.486 -7.708 1.00 1.00 H new ATOM 0 HG2 PRO A 7 -1.678 2.190 -7.192 1.00 1.00 H new ATOM 0 HG3 PRO A 7 -0.731 1.604 -8.545 1.00 1.00 H new ATOM 0 HD2 PRO A 7 -1.469 -0.063 -6.549 1.00 1.00 H new ATOM 0 HD3 PRO A 7 0.077 -0.258 -7.351 1.00 1.00 H new ATOM 92 N ARG A 8 0.697 4.328 -4.538 1.00 1.00 N ATOM 93 CA ARG A 8 0.234 5.344 -3.617 1.00 1.00 C ATOM 94 C ARG A 8 -1.142 5.893 -4.004 1.00 1.00 C ATOM 95 O ARG A 8 -1.489 7.018 -3.643 1.00 1.00 O ATOM 96 CB ARG A 8 1.246 6.489 -3.542 1.00 1.00 C ATOM 97 CG ARG A 8 1.399 7.252 -4.847 1.00 1.00 C ATOM 98 CD ARG A 8 2.584 6.746 -5.653 1.00 1.00 C ATOM 99 NE ARG A 8 3.164 7.793 -6.490 1.00 1.00 N ATOM 100 CZ ARG A 8 2.590 8.261 -7.596 1.00 1.00 C ATOM 101 NH1 ARG A 8 1.423 7.778 -8.002 1.00 1.00 N ATOM 102 NH2 ARG A 8 3.186 9.215 -8.299 1.00 1.00 N ATOM 0 H ARG A 8 1.483 4.619 -5.119 1.00 1.00 H new ATOM 0 HA ARG A 8 0.138 4.873 -2.639 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.940 7.183 -2.759 1.00 1.00 H new ATOM 0 HB3 ARG A 8 2.216 6.087 -3.250 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.488 7.153 -5.437 1.00 1.00 H new ATOM 0 HG3 ARG A 8 1.528 8.314 -4.636 1.00 1.00 H new ATOM 0 HD2 ARG A 8 3.345 6.361 -4.975 1.00 1.00 H new ATOM 0 HD3 ARG A 8 2.266 5.914 -6.281 1.00 1.00 H new ATOM 0 HE ARG A 8 4.062 8.189 -6.211 1.00 1.00 H new ATOM 0 HH11 ARG A 8 0.961 7.044 -7.466 1.00 1.00 H new ATOM 0 HH12 ARG A 8 0.988 8.141 -8.850 1.00 1.00 H new ATOM 0 HH21 ARG A 8 4.084 9.590 -7.992 1.00 1.00 H new ATOM 0 HH22 ARG A 8 2.747 9.574 -9.147 1.00 1.00 H new ATOM 116 N GLY A 9 -1.923 5.101 -4.735 1.00 1.00 N ATOM 117 CA GLY A 9 -3.245 5.536 -5.146 1.00 1.00 C ATOM 118 C GLY A 9 -4.341 4.603 -4.665 1.00 1.00 C ATOM 119 O GLY A 9 -5.484 5.023 -4.485 1.00 1.00 O ATOM 0 H GLY A 9 -1.663 4.166 -5.049 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -3.430 6.538 -4.760 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -3.280 5.602 -6.233 1.00 1.00 H new ATOM 123 N SER A 10 -3.995 3.335 -4.458 1.00 1.00 N ATOM 124 CA SER A 10 -4.959 2.347 -3.997 1.00 1.00 C ATOM 125 C SER A 10 -4.937 2.236 -2.477 1.00 1.00 C ATOM 126 O SER A 10 -3.876 2.302 -1.855 1.00 1.00 O ATOM 127 CB SER A 10 -4.660 0.985 -4.624 1.00 1.00 C ATOM 128 OG SER A 10 -5.834 0.196 -4.718 1.00 1.00 O ATOM 0 H SER A 10 -3.054 2.970 -4.603 1.00 1.00 H new ATOM 0 HA SER A 10 -5.953 2.671 -4.305 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.232 1.125 -5.617 1.00 1.00 H new ATOM 0 HB3 SER A 10 -3.914 0.462 -4.026 1.00 1.00 H new ATOM 0 HG SER A 10 -5.615 -0.669 -5.124 1.00 1.00 H new ATOM 134 N LYS A 11 -6.113 2.072 -1.883 1.00 1.00 N ATOM 135 CA LYS A 11 -6.227 1.957 -0.438 1.00 1.00 C ATOM 136 C LYS A 11 -5.644 0.636 0.052 1.00 1.00 C ATOM 137 O LYS A 11 -5.606 -0.348 -0.686 1.00 1.00 O ATOM 138 CB LYS A 11 -7.690 2.074 -0.007 1.00 1.00 C ATOM 139 CG LYS A 11 -8.636 1.204 -0.819 1.00 1.00 C ATOM 140 CD LYS A 11 -9.360 2.010 -1.885 1.00 1.00 C ATOM 141 CE LYS A 11 -10.684 2.552 -1.370 1.00 1.00 C ATOM 142 NZ LYS A 11 -11.661 1.462 -1.096 1.00 1.00 N ATOM 0 H LYS A 11 -7.001 2.016 -2.382 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.659 2.772 0.010 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.773 1.802 1.045 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -8.003 3.115 -0.093 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -8.075 0.397 -1.290 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -9.365 0.740 -0.155 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.728 2.837 -2.209 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -9.537 1.383 -2.759 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -10.512 3.123 -0.458 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -11.104 3.241 -2.103 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -12.628 1.838 -1.163 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -11.537 0.701 -1.794 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -11.501 1.085 -0.140 1.00 1.00 H new ATOM 156 N CYS A 12 -5.189 0.622 1.302 1.00 1.00 N ATOM 157 CA CYS A 12 -4.608 -0.583 1.885 1.00 1.00 C ATOM 158 C CYS A 12 -5.010 -0.743 3.349 1.00 1.00 C ATOM 159 O CYS A 12 -4.330 -1.425 4.115 1.00 1.00 O ATOM 160 CB CYS A 12 -3.083 -0.548 1.765 1.00 1.00 C ATOM 161 SG CYS A 12 -2.298 0.845 2.639 1.00 1.00 S ATOM 0 H CYS A 12 -5.211 1.427 1.928 1.00 1.00 H new ATOM 0 HA CYS A 12 -4.994 -1.439 1.331 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.677 -1.482 2.154 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -2.814 -0.499 0.710 1.00 1.00 H new ATOM 166 N LEU A 13 -6.120 -0.119 3.733 1.00 1.00 N ATOM 167 CA LEU A 13 -6.601 -0.207 5.107 1.00 1.00 C ATOM 168 C LEU A 13 -7.114 -1.612 5.406 1.00 1.00 C ATOM 169 O LEU A 13 -6.436 -2.402 6.064 1.00 1.00 O ATOM 170 CB LEU A 13 -7.708 0.822 5.351 1.00 1.00 C ATOM 171 CG LEU A 13 -8.382 0.738 6.722 1.00 1.00 C ATOM 172 CD1 LEU A 13 -7.483 1.330 7.796 1.00 1.00 C ATOM 173 CD2 LEU A 13 -9.726 1.450 6.698 1.00 1.00 C ATOM 0 H LEU A 13 -6.700 0.450 3.116 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.768 0.008 5.777 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -7.287 1.820 5.231 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -8.470 0.702 4.581 1.00 1.00 H new ATOM 0 HG LEU A 13 -8.553 -0.312 6.959 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -7.979 1.261 8.764 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.544 0.778 7.830 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -7.281 2.376 7.565 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -10.192 1.381 7.681 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -9.578 2.499 6.440 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -10.373 0.982 5.956 1.00 1.00 H new ATOM 185 N GLY A 14 -8.308 -1.922 4.913 1.00 1.00 N ATOM 186 CA GLY A 14 -8.879 -3.236 5.134 1.00 1.00 C ATOM 187 C GLY A 14 -8.347 -4.263 4.159 1.00 1.00 C ATOM 188 O GLY A 14 -8.343 -5.461 4.441 1.00 1.00 O ATOM 0 H GLY A 14 -8.889 -1.288 4.365 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -8.662 -3.558 6.152 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -9.964 -3.179 5.043 1.00 1.00 H new ATOM 192 N GLU A 15 -7.898 -3.784 3.008 1.00 1.00 N ATOM 193 CA GLU A 15 -7.356 -4.639 1.965 1.00 1.00 C ATOM 194 C GLU A 15 -6.393 -5.681 2.516 1.00 1.00 C ATOM 195 O GLU A 15 -5.557 -5.386 3.370 1.00 1.00 O ATOM 196 CB GLU A 15 -6.635 -3.786 0.922 1.00 1.00 C ATOM 197 CG GLU A 15 -7.348 -3.760 -0.410 1.00 1.00 C ATOM 198 CD GLU A 15 -6.500 -4.305 -1.543 1.00 1.00 C ATOM 199 OE1 GLU A 15 -5.481 -3.667 -1.882 1.00 1.00 O ATOM 200 OE2 GLU A 15 -6.856 -5.368 -2.093 1.00 1.00 O ATOM 0 H GLU A 15 -7.900 -2.792 2.772 1.00 1.00 H new ATOM 0 HA GLU A 15 -8.194 -5.168 1.510 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -6.539 -2.767 1.297 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -5.625 -4.171 0.780 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -8.266 -4.343 -0.337 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -7.639 -2.735 -0.641 1.00 1.00 H new ATOM 207 N ASN A 16 -6.502 -6.895 1.994 1.00 1.00 N ATOM 208 CA ASN A 16 -5.626 -7.978 2.402 1.00 1.00 C ATOM 209 C ASN A 16 -4.370 -7.990 1.536 1.00 1.00 C ATOM 210 O ASN A 16 -3.431 -8.743 1.793 1.00 1.00 O ATOM 211 CB ASN A 16 -6.350 -9.322 2.301 1.00 1.00 C ATOM 212 CG ASN A 16 -7.042 -9.706 3.594 1.00 1.00 C ATOM 213 OD1 ASN A 16 -8.253 -9.924 3.622 1.00 1.00 O ATOM 214 ND2 ASN A 16 -6.274 -9.789 4.674 1.00 1.00 N ATOM 0 H ASN A 16 -7.190 -7.152 1.286 1.00 1.00 H new ATOM 0 HA ASN A 16 -5.338 -7.819 3.441 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -7.086 -9.275 1.498 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -5.633 -10.098 2.032 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -6.684 -10.042 5.573 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -5.274 -9.600 4.605 1.00 1.00 H new ATOM 221 N LYS A 17 -4.361 -7.141 0.508 1.00 1.00 N ATOM 222 CA LYS A 17 -3.221 -7.045 -0.396 1.00 1.00 C ATOM 223 C LYS A 17 -2.027 -6.406 0.302 1.00 1.00 C ATOM 224 O LYS A 17 -2.169 -5.790 1.359 1.00 1.00 O ATOM 225 CB LYS A 17 -3.594 -6.235 -1.639 1.00 1.00 C ATOM 226 CG LYS A 17 -4.550 -6.960 -2.573 1.00 1.00 C ATOM 227 CD LYS A 17 -4.833 -6.144 -3.823 1.00 1.00 C ATOM 228 CE LYS A 17 -5.929 -6.777 -4.665 1.00 1.00 C ATOM 229 NZ LYS A 17 -5.476 -8.041 -5.308 1.00 1.00 N ATOM 0 H LYS A 17 -5.131 -6.511 0.283 1.00 1.00 H new ATOM 0 HA LYS A 17 -2.944 -8.055 -0.700 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -4.048 -5.294 -1.327 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -2.685 -5.985 -2.186 1.00 1.00 H new ATOM 0 HG2 LYS A 17 -4.125 -7.923 -2.855 1.00 1.00 H new ATOM 0 HG3 LYS A 17 -5.485 -7.165 -2.051 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -5.128 -5.133 -3.540 1.00 1.00 H new ATOM 0 HD3 LYS A 17 -3.922 -6.056 -4.415 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -6.797 -6.980 -4.038 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -6.248 -6.073 -5.434 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 -6.252 -8.441 -5.873 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 -4.664 -7.844 -5.927 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 -5.195 -8.722 -4.574 1.00 1.00 H new ATOM 243 N GLN A 18 -0.850 -6.556 -0.295 1.00 1.00 N ATOM 244 CA GLN A 18 0.371 -5.992 0.270 1.00 1.00 C ATOM 245 C GLN A 18 1.252 -5.392 -0.822 1.00 1.00 C ATOM 246 O GLN A 18 1.412 -5.975 -1.894 1.00 1.00 O ATOM 247 CB GLN A 18 1.147 -7.066 1.034 1.00 1.00 C ATOM 248 CG GLN A 18 1.284 -8.375 0.274 1.00 1.00 C ATOM 249 CD GLN A 18 0.256 -9.405 0.697 1.00 1.00 C ATOM 250 OE1 GLN A 18 0.241 -9.849 1.845 1.00 1.00 O ATOM 251 NE2 GLN A 18 -0.611 -9.792 -0.232 1.00 1.00 N ATOM 0 H GLN A 18 -0.715 -7.063 -1.170 1.00 1.00 H new ATOM 0 HA GLN A 18 0.088 -5.197 0.960 1.00 1.00 H new ATOM 0 HB2 GLN A 18 2.141 -6.686 1.269 1.00 1.00 H new ATOM 0 HB3 GLN A 18 0.647 -7.257 1.983 1.00 1.00 H new ATOM 0 HG2 GLN A 18 1.182 -8.183 -0.794 1.00 1.00 H new ATOM 0 HG3 GLN A 18 2.284 -8.779 0.431 1.00 1.00 H new ATOM 0 HE21 GLN A 18 -0.562 -9.397 -1.171 1.00 1.00 H new ATOM 0 HE22 GLN A 18 -1.326 -10.484 -0.006 1.00 1.00 H new ATOM 260 N CYS A 19 1.823 -4.225 -0.540 1.00 1.00 N ATOM 261 CA CYS A 19 2.690 -3.547 -1.496 1.00 1.00 C ATOM 262 C CYS A 19 4.005 -4.304 -1.661 1.00 1.00 C ATOM 263 O CYS A 19 4.216 -5.340 -1.032 1.00 1.00 O ATOM 264 CB CYS A 19 2.963 -2.111 -1.041 1.00 1.00 C ATOM 265 SG CYS A 19 1.482 -1.225 -0.453 1.00 1.00 S ATOM 0 H CYS A 19 1.701 -3.730 0.343 1.00 1.00 H new ATOM 0 HA CYS A 19 2.182 -3.521 -2.460 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.704 -2.129 -0.242 1.00 1.00 H new ATOM 0 HB3 CYS A 19 3.401 -1.555 -1.870 1.00 1.00 H new ATOM 270 N CYS A 20 4.885 -3.785 -2.512 1.00 1.00 N ATOM 271 CA CYS A 20 6.170 -4.414 -2.757 1.00 1.00 C ATOM 272 C CYS A 20 7.075 -4.294 -1.535 1.00 1.00 C ATOM 273 O CYS A 20 6.738 -3.617 -0.564 1.00 1.00 O ATOM 274 CB CYS A 20 6.845 -3.771 -3.967 1.00 1.00 C ATOM 275 SG CYS A 20 5.729 -3.401 -5.363 1.00 1.00 S ATOM 0 H CYS A 20 4.727 -2.928 -3.043 1.00 1.00 H new ATOM 0 HA CYS A 20 6.000 -5.472 -2.959 1.00 1.00 H new ATOM 0 HB2 CYS A 20 7.324 -2.845 -3.648 1.00 1.00 H new ATOM 0 HB3 CYS A 20 7.636 -4.434 -4.319 1.00 1.00 H new ATOM 280 N LYS A 21 8.226 -4.957 -1.590 1.00 1.00 N ATOM 281 CA LYS A 21 9.177 -4.926 -0.491 1.00 1.00 C ATOM 282 C LYS A 21 9.823 -3.550 -0.369 1.00 1.00 C ATOM 283 O LYS A 21 10.452 -3.063 -1.308 1.00 1.00 O ATOM 284 CB LYS A 21 10.254 -5.993 -0.690 1.00 1.00 C ATOM 285 CG LYS A 21 10.714 -6.643 0.605 1.00 1.00 C ATOM 286 CD LYS A 21 9.814 -7.804 0.996 1.00 1.00 C ATOM 287 CE LYS A 21 10.010 -8.995 0.073 1.00 1.00 C ATOM 288 NZ LYS A 21 11.430 -9.440 0.033 1.00 1.00 N ATOM 0 H LYS A 21 8.520 -5.522 -2.386 1.00 1.00 H new ATOM 0 HA LYS A 21 8.635 -5.136 0.431 1.00 1.00 H new ATOM 0 HB2 LYS A 21 9.870 -6.764 -1.358 1.00 1.00 H new ATOM 0 HB3 LYS A 21 11.114 -5.542 -1.185 1.00 1.00 H new ATOM 0 HG2 LYS A 21 11.738 -6.998 0.491 1.00 1.00 H new ATOM 0 HG3 LYS A 21 10.720 -5.901 1.404 1.00 1.00 H new ATOM 0 HD2 LYS A 21 10.026 -8.100 2.024 1.00 1.00 H new ATOM 0 HD3 LYS A 21 8.772 -7.485 0.964 1.00 1.00 H new ATOM 0 HE2 LYS A 21 9.381 -9.820 0.407 1.00 1.00 H new ATOM 0 HE3 LYS A 21 9.684 -8.732 -0.933 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 11.476 -10.425 -0.297 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 11.966 -8.831 -0.618 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 11.841 -9.375 0.986 1.00 1.00 H new ATOM 302 N GLY A 22 9.662 -2.928 0.795 1.00 1.00 N ATOM 303 CA GLY A 22 10.233 -1.613 1.019 1.00 1.00 C ATOM 304 C GLY A 22 9.176 -0.559 1.283 1.00 1.00 C ATOM 305 O GLY A 22 9.451 0.461 1.915 1.00 1.00 O ATOM 0 H GLY A 22 9.146 -3.312 1.587 1.00 1.00 H new ATOM 0 HA2 GLY A 22 10.917 -1.657 1.866 1.00 1.00 H new ATOM 0 HA3 GLY A 22 10.822 -1.323 0.149 1.00 1.00 H new ATOM 309 N THR A 23 7.963 -0.805 0.797 1.00 1.00 N ATOM 310 CA THR A 23 6.861 0.132 0.985 1.00 1.00 C ATOM 311 C THR A 23 6.157 -0.115 2.312 1.00 1.00 C ATOM 312 O THR A 23 6.354 -1.148 2.952 1.00 1.00 O ATOM 313 CB THR A 23 5.861 0.013 -0.164 1.00 1.00 C ATOM 314 OG1 THR A 23 5.790 -1.322 -0.633 1.00 1.00 O ATOM 315 CG2 THR A 23 6.197 0.897 -1.345 1.00 1.00 C ATOM 0 H THR A 23 7.719 -1.644 0.271 1.00 1.00 H new ATOM 0 HA THR A 23 7.274 1.141 0.996 1.00 1.00 H new ATOM 0 HB THR A 23 4.907 0.337 0.251 1.00 1.00 H new ATOM 0 HG1 THR A 23 6.013 -1.937 0.097 1.00 1.00 H new ATOM 0 HG21 THR A 23 5.447 0.763 -2.125 1.00 1.00 H new ATOM 0 HG22 THR A 23 6.209 1.940 -1.027 1.00 1.00 H new ATOM 0 HG23 THR A 23 7.178 0.626 -1.735 1.00 1.00 H new ATOM 323 N THR A 24 5.334 0.843 2.718 1.00 1.00 N ATOM 324 CA THR A 24 4.596 0.738 3.971 1.00 1.00 C ATOM 325 C THR A 24 3.176 1.272 3.814 1.00 1.00 C ATOM 326 O THR A 24 2.959 2.320 3.206 1.00 1.00 O ATOM 327 CB THR A 24 5.320 1.502 5.080 1.00 1.00 C ATOM 328 OG1 THR A 24 6.695 1.650 4.772 1.00 1.00 O ATOM 329 CG2 THR A 24 5.223 0.828 6.432 1.00 1.00 C ATOM 0 H THR A 24 5.160 1.703 2.197 1.00 1.00 H new ATOM 0 HA THR A 24 4.540 -0.316 4.242 1.00 1.00 H new ATOM 0 HB THR A 24 4.822 2.470 5.137 1.00 1.00 H new ATOM 0 HG1 THR A 24 7.140 2.143 5.493 1.00 1.00 H new ATOM 0 HG21 THR A 24 5.758 1.422 7.174 1.00 1.00 H new ATOM 0 HG22 THR A 24 4.176 0.743 6.722 1.00 1.00 H new ATOM 0 HG23 THR A 24 5.666 -0.166 6.375 1.00 1.00 H new ATOM 337 N CYS A 25 2.212 0.544 4.369 1.00 1.00 N ATOM 338 CA CYS A 25 0.812 0.943 4.295 1.00 1.00 C ATOM 339 C CYS A 25 0.473 1.934 5.405 1.00 1.00 C ATOM 340 O CYS A 25 0.913 1.778 6.545 1.00 1.00 O ATOM 341 CB CYS A 25 -0.094 -0.288 4.394 1.00 1.00 C ATOM 342 SG CYS A 25 -1.875 0.092 4.476 1.00 1.00 S ATOM 0 H CYS A 25 2.376 -0.326 4.875 1.00 1.00 H new ATOM 0 HA CYS A 25 0.645 1.431 3.335 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.089 -0.929 3.532 1.00 1.00 H new ATOM 0 HB3 CYS A 25 0.184 -0.859 5.280 1.00 1.00 H new ATOM 347 N MET A 26 -0.308 2.954 5.065 1.00 1.00 N ATOM 348 CA MET A 26 -0.702 3.969 6.032 1.00 1.00 C ATOM 349 C MET A 26 -2.125 3.728 6.526 1.00 1.00 C ATOM 350 O MET A 26 -3.041 3.513 5.732 1.00 1.00 O ATOM 351 CB MET A 26 -0.597 5.359 5.408 1.00 1.00 C ATOM 352 CG MET A 26 -0.144 6.434 6.384 1.00 1.00 C ATOM 353 SD MET A 26 1.479 6.092 7.091 1.00 1.00 S ATOM 354 CE MET A 26 2.531 7.050 6.003 1.00 1.00 C ATOM 0 H MET A 26 -0.680 3.099 4.126 1.00 1.00 H new ATOM 0 HA MET A 26 -0.026 3.906 6.885 1.00 1.00 H new ATOM 0 HB2 MET A 26 0.102 5.321 4.573 1.00 1.00 H new ATOM 0 HB3 MET A 26 -1.568 5.638 4.998 1.00 1.00 H new ATOM 0 HG2 MET A 26 -0.117 7.396 5.872 1.00 1.00 H new ATOM 0 HG3 MET A 26 -0.875 6.521 7.188 1.00 1.00 H new ATOM 0 HE1 MET A 26 3.255 6.391 5.523 1.00 1.00 H new ATOM 0 HE2 MET A 26 1.921 7.535 5.241 1.00 1.00 H new ATOM 0 HE3 MET A 26 3.059 7.808 6.582 1.00 1.00 H new ATOM 364 N PHE A 27 -2.300 3.763 7.842 1.00 1.00 N ATOM 365 CA PHE A 27 -3.601 3.546 8.448 1.00 1.00 C ATOM 366 C PHE A 27 -4.503 4.758 8.263 1.00 1.00 C ATOM 367 O PHE A 27 -5.632 4.643 7.786 1.00 1.00 O ATOM 368 CB PHE A 27 -3.438 3.246 9.936 1.00 1.00 C ATOM 369 CG PHE A 27 -4.421 2.238 10.460 1.00 1.00 C ATOM 370 CD1 PHE A 27 -4.313 0.901 10.114 1.00 1.00 C ATOM 371 CD2 PHE A 27 -5.454 2.629 11.297 1.00 1.00 C ATOM 372 CE1 PHE A 27 -5.216 -0.028 10.594 1.00 1.00 C ATOM 373 CE2 PHE A 27 -6.361 1.704 11.779 1.00 1.00 C ATOM 374 CZ PHE A 27 -6.242 0.374 11.428 1.00 1.00 C ATOM 0 H PHE A 27 -1.550 3.941 8.510 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.068 2.694 7.953 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.427 2.881 10.115 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.547 4.173 10.499 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -3.514 0.581 9.462 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -5.551 3.668 11.576 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -5.120 -1.068 10.318 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -7.162 2.021 12.430 1.00 1.00 H new ATOM 0 HZ PHE A 27 -6.949 -0.350 11.804 1.00 1.00 H new ATOM 384 N TYR A 28 -3.994 5.914 8.655 1.00 1.00 N ATOM 385 CA TYR A 28 -4.746 7.160 8.552 1.00 1.00 C ATOM 386 C TYR A 28 -4.929 7.579 7.097 1.00 1.00 C ATOM 387 O TYR A 28 -5.998 8.049 6.709 1.00 1.00 O ATOM 388 CB TYR A 28 -4.036 8.272 9.327 1.00 1.00 C ATOM 389 CG TYR A 28 -2.658 8.596 8.795 1.00 1.00 C ATOM 390 CD1 TYR A 28 -2.493 9.458 7.718 1.00 1.00 C ATOM 391 CD2 TYR A 28 -1.522 8.041 9.371 1.00 1.00 C ATOM 392 CE1 TYR A 28 -1.236 9.757 7.229 1.00 1.00 C ATOM 393 CE2 TYR A 28 -0.261 8.336 8.888 1.00 1.00 C ATOM 394 CZ TYR A 28 -0.123 9.193 7.817 1.00 1.00 C ATOM 395 OH TYR A 28 1.130 9.489 7.333 1.00 1.00 O ATOM 0 H TYR A 28 -3.059 6.019 9.050 1.00 1.00 H new ATOM 0 HA TYR A 28 -5.732 6.991 8.984 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -4.649 9.173 9.297 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -3.953 7.978 10.373 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -3.362 9.902 7.255 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.626 7.368 10.210 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.125 10.429 6.391 1.00 1.00 H new ATOM 0 HE2 TYR A 28 0.612 7.897 9.348 1.00 1.00 H new ATOM 0 HH TYR A 28 1.805 9.011 7.859 1.00 1.00 H new ATOM 405 N ALA A 29 -3.889 7.395 6.291 1.00 1.00 N ATOM 406 CA ALA A 29 -3.955 7.743 4.879 1.00 1.00 C ATOM 407 C ALA A 29 -4.860 6.770 4.142 1.00 1.00 C ATOM 408 O ALA A 29 -5.477 7.114 3.134 1.00 1.00 O ATOM 409 CB ALA A 29 -2.564 7.753 4.264 1.00 1.00 C ATOM 0 H ALA A 29 -2.994 7.008 6.591 1.00 1.00 H new ATOM 0 HA ALA A 29 -4.373 8.745 4.786 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -2.635 8.015 3.208 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -1.944 8.486 4.779 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -2.115 6.765 4.363 1.00 1.00 H new ATOM 415 N ASN A 30 -4.933 5.550 4.662 1.00 1.00 N ATOM 416 CA ASN A 30 -5.765 4.511 4.064 1.00 1.00 C ATOM 417 C ASN A 30 -5.310 4.203 2.641 1.00 1.00 C ATOM 418 O ASN A 30 -6.131 3.993 1.748 1.00 1.00 O ATOM 419 CB ASN A 30 -7.232 4.948 4.060 1.00 1.00 C ATOM 420 CG ASN A 30 -8.188 3.771 4.026 1.00 1.00 C ATOM 421 OD1 ASN A 30 -8.809 3.432 5.033 1.00 1.00 O ATOM 422 ND2 ASN A 30 -8.311 3.143 2.863 1.00 1.00 N ATOM 0 H ASN A 30 -4.426 5.255 5.497 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.663 3.606 4.662 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -7.431 5.548 4.948 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.415 5.586 3.196 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -8.940 2.345 2.779 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -7.776 3.459 2.054 1.00 1.00 H new ATOM 429 N ARG A 31 -3.998 4.174 2.438 1.00 1.00 N ATOM 430 CA ARG A 31 -3.433 3.889 1.128 1.00 1.00 C ATOM 431 C ARG A 31 -1.932 3.643 1.224 1.00 1.00 C ATOM 432 O ARG A 31 -1.263 4.162 2.117 1.00 1.00 O ATOM 433 CB ARG A 31 -3.716 5.041 0.162 1.00 1.00 C ATOM 434 CG ARG A 31 -3.054 6.349 0.565 1.00 1.00 C ATOM 435 CD ARG A 31 -3.917 7.545 0.197 1.00 1.00 C ATOM 436 NE ARG A 31 -4.383 7.480 -1.186 1.00 1.00 N ATOM 437 CZ ARG A 31 -5.400 8.196 -1.660 1.00 1.00 C ATOM 438 NH1 ARG A 31 -6.060 9.030 -0.867 1.00 1.00 N ATOM 439 NH2 ARG A 31 -5.759 8.076 -2.931 1.00 1.00 N ATOM 0 H ARG A 31 -3.305 4.345 3.167 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.906 2.984 0.747 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -3.373 4.762 -0.834 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -4.793 5.193 0.097 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -2.869 6.349 1.639 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -2.084 6.434 0.075 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -4.776 7.592 0.867 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -3.347 8.462 0.345 1.00 1.00 H new ATOM 0 HE ARG A 31 -3.901 6.849 -1.826 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -5.789 9.125 0.112 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -6.838 9.576 -1.236 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -5.256 7.435 -3.545 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -6.538 8.624 -3.295 1.00 1.00 H new ATOM 453 N CYS A 32 -1.409 2.844 0.299 1.00 1.00 N ATOM 454 CA CYS A 32 0.015 2.525 0.283 1.00 1.00 C ATOM 455 C CYS A 32 0.856 3.790 0.141 1.00 1.00 C ATOM 456 O CYS A 32 0.409 4.783 -0.432 1.00 1.00 O ATOM 457 CB CYS A 32 0.334 1.557 -0.857 1.00 1.00 C ATOM 458 SG CYS A 32 1.954 0.734 -0.704 1.00 1.00 S ATOM 0 H CYS A 32 -1.948 2.406 -0.448 1.00 1.00 H new ATOM 0 HA CYS A 32 0.263 2.049 1.232 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -0.445 0.796 -0.902 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.303 2.101 -1.801 1.00 1.00 H new ATOM 463 N VAL A 33 2.077 3.741 0.664 1.00 1.00 N ATOM 464 CA VAL A 33 2.985 4.870 0.597 1.00 1.00 C ATOM 465 C VAL A 33 4.436 4.412 0.716 1.00 1.00 C ATOM 466 O VAL A 33 4.744 3.482 1.461 1.00 1.00 O ATOM 467 CB VAL A 33 2.692 5.908 1.699 1.00 1.00 C ATOM 468 CG1 VAL A 33 3.575 7.136 1.528 1.00 1.00 C ATOM 469 CG2 VAL A 33 1.222 6.299 1.695 1.00 1.00 C ATOM 0 H VAL A 33 2.458 2.924 1.141 1.00 1.00 H new ATOM 0 HA VAL A 33 2.829 5.339 -0.374 1.00 1.00 H new ATOM 0 HB VAL A 33 2.920 5.454 2.663 1.00 1.00 H new ATOM 0 HG11 VAL A 33 3.353 7.856 2.315 1.00 1.00 H new ATOM 0 HG12 VAL A 33 4.623 6.842 1.590 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.383 7.590 0.556 1.00 1.00 H new ATOM 0 HG21 VAL A 33 1.038 7.032 2.480 1.00 1.00 H new ATOM 0 HG22 VAL A 33 0.963 6.730 0.728 1.00 1.00 H new ATOM 0 HG23 VAL A 33 0.610 5.415 1.873 1.00 1.00 H new