USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 hydrogens (2 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 Single : A 1 ARG N :NH3+ 178:sc= -0.0808 (180deg=-0.105) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 11 SER OG : rot -40:sc= 0.0752 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc=-0.00942 F(o=-1.4,f=-0.0094) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.011 3.026 8.788 1.00 0.00 N ATOM 2 CA ARG A 1 0.468 2.427 7.567 1.00 0.00 C ATOM 3 C ARG A 1 0.400 3.431 6.437 1.00 0.00 C ATOM 4 O ARG A 1 -0.616 4.097 6.219 1.00 0.00 O ATOM 5 CB ARG A 1 -0.871 1.730 7.817 1.00 0.00 C ATOM 6 CG ARG A 1 -1.911 2.530 8.586 1.00 0.00 C ATOM 7 CD ARG A 1 -3.100 1.653 8.923 1.00 0.00 C ATOM 8 NE ARG A 1 -2.699 0.483 9.728 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.396 -0.657 9.845 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.573 -0.782 9.247 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.894 -1.666 10.552 1.00 0.00 N ATOM 0 H1 ARG A 1 1.012 2.319 9.551 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.984 3.348 8.613 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.423 3.837 9.068 1.00 0.00 H new ATOM 0 HA ARG A 1 1.162 1.648 7.251 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.297 1.451 6.853 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.679 0.805 8.361 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.472 2.927 9.501 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.236 3.384 7.992 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.840 2.236 9.471 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.577 1.316 8.003 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.818 0.547 10.238 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.950 -0.010 8.697 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.101 -1.650 9.337 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.984 -1.570 11.002 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.420 -2.535 10.644 1.00 0.00 H new ATOM 27 N GLY A 2 1.485 3.532 5.701 1.00 0.00 N ATOM 28 CA GLY A 2 1.610 4.531 4.696 1.00 0.00 C ATOM 29 C GLY A 2 1.077 4.138 3.361 1.00 0.00 C ATOM 30 O GLY A 2 1.775 4.207 2.369 1.00 0.00 O ATOM 0 H GLY A 2 2.296 2.920 5.792 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.091 5.430 5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.663 4.791 4.590 1.00 0.00 H new ATOM 34 N CYS A 3 -0.146 3.763 3.327 1.00 0.00 N ATOM 35 CA CYS A 3 -0.790 3.401 2.069 1.00 0.00 C ATOM 36 C CYS A 3 -1.558 4.572 1.510 1.00 0.00 C ATOM 37 O CYS A 3 -2.413 4.436 0.626 1.00 0.00 O ATOM 38 CB CYS A 3 -1.655 2.181 2.230 1.00 0.00 C ATOM 39 SG CYS A 3 -0.698 0.712 2.688 1.00 0.00 S ATOM 0 H CYS A 3 -0.746 3.690 4.148 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.015 3.143 1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.410 2.372 2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.186 1.989 1.297 1.00 0.00 H new ATOM 44 N CYS A 4 -1.288 5.701 2.078 1.00 0.00 N ATOM 45 CA CYS A 4 -1.736 6.965 1.573 1.00 0.00 C ATOM 46 C CYS A 4 -0.502 7.835 1.419 1.00 0.00 C ATOM 47 O CYS A 4 -0.352 8.564 0.448 1.00 0.00 O ATOM 48 CB CYS A 4 -2.779 7.593 2.503 1.00 0.00 C ATOM 49 SG CYS A 4 -4.166 6.461 2.901 1.00 0.00 S ATOM 0 H CYS A 4 -0.734 5.776 2.931 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.235 6.852 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.293 7.901 3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.176 8.494 2.037 1.00 0.00 H new ATOM 54 N ASN A 5 0.385 7.705 2.389 1.00 0.00 N ATOM 55 CA ASN A 5 1.694 8.323 2.416 1.00 0.00 C ATOM 56 C ASN A 5 2.472 7.738 3.584 1.00 0.00 C ATOM 57 O ASN A 5 2.040 7.858 4.727 1.00 0.00 O ATOM 58 CB ASN A 5 1.568 9.833 2.587 1.00 0.00 C ATOM 59 CG ASN A 5 2.921 10.548 2.631 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.489 10.762 3.701 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.452 10.899 1.488 1.00 0.00 N ATOM 0 H ASN A 5 0.201 7.139 3.217 1.00 0.00 H new ATOM 0 HA ASN A 5 2.212 8.128 1.477 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.977 10.237 1.765 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.022 10.044 3.507 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.360 11.363 1.469 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.958 10.709 0.616 1.00 0.00 H new ATOM 68 N GLY A 6 3.556 7.047 3.306 1.00 0.00 N ATOM 69 CA GLY A 6 4.371 6.507 4.385 1.00 0.00 C ATOM 70 C GLY A 6 4.947 5.126 4.116 1.00 0.00 C ATOM 71 O GLY A 6 5.346 4.423 5.045 1.00 0.00 O ATOM 0 H GLY A 6 3.893 6.846 2.365 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.192 7.196 4.582 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.767 6.464 5.291 1.00 0.00 H new ATOM 75 N ARG A 7 4.959 4.711 2.883 1.00 0.00 N ATOM 76 CA ARG A 7 5.568 3.468 2.499 1.00 0.00 C ATOM 77 C ARG A 7 6.581 3.729 1.406 1.00 0.00 C ATOM 78 O ARG A 7 6.758 4.884 0.984 1.00 0.00 O ATOM 79 CB ARG A 7 4.529 2.443 2.004 1.00 0.00 C ATOM 80 CG ARG A 7 3.738 1.660 3.068 1.00 0.00 C ATOM 81 CD ARG A 7 4.634 0.789 3.948 1.00 0.00 C ATOM 82 NE ARG A 7 5.453 1.608 4.831 1.00 0.00 N ATOM 83 CZ ARG A 7 6.468 1.179 5.577 1.00 0.00 C ATOM 84 NH1 ARG A 7 6.911 -0.062 5.460 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.055 2.018 6.425 1.00 0.00 N ATOM 0 H ARG A 7 4.544 5.229 2.108 1.00 0.00 H new ATOM 0 HA ARG A 7 6.054 3.046 3.379 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.813 2.969 1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.044 1.722 1.370 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.190 2.362 3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.998 1.030 2.574 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.020 0.111 4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.276 0.171 3.320 1.00 0.00 H new ATOM 0 HE ARG A 7 5.228 2.602 4.882 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.474 -0.699 4.794 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.690 -0.382 6.036 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.727 2.981 6.499 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.834 1.699 7.001 1.00 0.00 H new ATOM 99 N GLY A 8 7.239 2.684 0.955 1.00 0.00 N ATOM 100 CA GLY A 8 8.178 2.806 -0.136 1.00 0.00 C ATOM 101 C GLY A 8 7.449 2.955 -1.452 1.00 0.00 C ATOM 102 O GLY A 8 7.917 3.643 -2.369 1.00 0.00 O ATOM 0 H GLY A 8 7.140 1.740 1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.824 3.669 0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.822 1.927 -0.168 1.00 0.00 H new ATOM 106 N GLY A 9 6.292 2.345 -1.537 1.00 0.00 N ATOM 107 CA GLY A 9 5.481 2.441 -2.714 1.00 0.00 C ATOM 108 C GLY A 9 4.196 1.686 -2.531 1.00 0.00 C ATOM 109 O GLY A 9 4.036 0.970 -1.535 1.00 0.00 O ATOM 0 H GLY A 9 5.892 1.772 -0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.267 3.488 -2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.025 2.043 -3.571 1.00 0.00 H new ATOM 113 N CYS A 10 3.297 1.807 -3.476 1.00 0.00 N ATOM 114 CA CYS A 10 1.995 1.158 -3.382 1.00 0.00 C ATOM 115 C CYS A 10 2.064 -0.280 -3.873 1.00 0.00 C ATOM 116 O CYS A 10 1.165 -1.074 -3.616 1.00 0.00 O ATOM 117 CB CYS A 10 0.957 1.929 -4.193 1.00 0.00 C ATOM 118 SG CYS A 10 0.855 3.706 -3.782 1.00 0.00 S ATOM 0 H CYS A 10 3.436 2.351 -4.328 1.00 0.00 H new ATOM 0 HA CYS A 10 1.700 1.152 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.190 1.825 -5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.021 1.474 -4.036 1.00 0.00 H new ATOM 123 N SER A 11 3.158 -0.627 -4.538 1.00 0.00 N ATOM 124 CA SER A 11 3.317 -1.960 -5.089 1.00 0.00 C ATOM 125 C SER A 11 3.868 -2.904 -4.008 1.00 0.00 C ATOM 126 O SER A 11 4.071 -4.100 -4.245 1.00 0.00 O ATOM 127 CB SER A 11 4.237 -1.926 -6.330 1.00 0.00 C ATOM 128 OG SER A 11 4.152 -3.126 -7.099 1.00 0.00 O ATOM 0 H SER A 11 3.946 -0.002 -4.707 1.00 0.00 H new ATOM 0 HA SER A 11 2.346 -2.336 -5.411 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.968 -1.076 -6.956 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.268 -1.773 -6.011 1.00 0.00 H new ATOM 0 HG SER A 11 4.095 -3.897 -6.497 1.00 0.00 H new ATOM 134 N SER A 12 4.097 -2.357 -2.824 1.00 0.00 N ATOM 135 CA SER A 12 4.555 -3.119 -1.699 1.00 0.00 C ATOM 136 C SER A 12 3.389 -3.984 -1.244 1.00 0.00 C ATOM 137 O SER A 12 2.234 -3.584 -1.385 1.00 0.00 O ATOM 138 CB SER A 12 4.955 -2.169 -0.587 1.00 0.00 C ATOM 139 OG SER A 12 5.708 -2.804 0.431 1.00 0.00 O ATOM 0 H SER A 12 3.966 -1.365 -2.627 1.00 0.00 H new ATOM 0 HA SER A 12 5.415 -3.736 -1.958 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.538 -1.350 -1.007 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.058 -1.730 -0.150 1.00 0.00 H new ATOM 0 HG SER A 12 5.942 -2.149 1.122 1.00 0.00 H new ATOM 145 N ARG A 13 3.680 -5.115 -0.653 1.00 0.00 N ATOM 146 CA ARG A 13 2.641 -6.101 -0.317 1.00 0.00 C ATOM 147 C ARG A 13 1.673 -5.585 0.730 1.00 0.00 C ATOM 148 O ARG A 13 0.525 -6.029 0.792 1.00 0.00 O ATOM 149 CB ARG A 13 3.211 -7.465 0.114 1.00 0.00 C ATOM 150 CG ARG A 13 3.993 -7.471 1.417 1.00 0.00 C ATOM 151 CD ARG A 13 4.254 -8.890 1.880 1.00 0.00 C ATOM 152 NE ARG A 13 2.999 -9.601 2.173 1.00 0.00 N ATOM 153 CZ ARG A 13 2.818 -10.928 2.086 1.00 0.00 C ATOM 154 NH1 ARG A 13 3.807 -11.721 1.672 1.00 0.00 N ATOM 155 NH2 ARG A 13 1.649 -11.455 2.424 1.00 0.00 N ATOM 0 H ARG A 13 4.625 -5.392 -0.387 1.00 0.00 H new ATOM 0 HA ARG A 13 2.093 -6.257 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.385 -8.171 0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.861 -7.834 -0.680 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.940 -6.948 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.437 -6.930 2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.808 -9.429 1.111 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.881 -8.873 2.772 1.00 0.00 H new ATOM 0 HE ARG A 13 2.200 -9.038 2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.710 -11.320 1.418 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.660 -12.728 1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.893 -10.852 2.748 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.506 -12.463 2.360 1.00 0.00 H new ATOM 169 N TRP A 14 2.130 -4.638 1.521 1.00 0.00 N ATOM 170 CA TRP A 14 1.319 -4.058 2.572 1.00 0.00 C ATOM 171 C TRP A 14 0.168 -3.296 1.937 1.00 0.00 C ATOM 172 O TRP A 14 -0.983 -3.621 2.134 1.00 0.00 O ATOM 173 CB TRP A 14 2.180 -3.124 3.447 1.00 0.00 C ATOM 174 CG TRP A 14 1.775 -3.082 4.889 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.428 -3.680 5.910 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.642 -2.432 5.471 1.00 0.00 C ATOM 177 NE1 TRP A 14 1.765 -3.473 7.091 1.00 0.00 N ATOM 178 CE2 TRP A 14 0.668 -2.708 6.850 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.392 -1.655 4.967 1.00 0.00 C ATOM 180 CZ2 TRP A 14 -0.299 -2.239 7.720 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -1.350 -1.187 5.832 1.00 0.00 C ATOM 182 CH2 TRP A 14 -1.298 -1.483 7.192 1.00 0.00 C ATOM 0 H TRP A 14 3.071 -4.249 1.455 1.00 0.00 H new ATOM 0 HA TRP A 14 0.918 -4.844 3.213 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.220 -3.443 3.383 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.130 -2.115 3.038 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.344 -4.242 5.809 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.048 -3.834 8.002 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.442 -1.423 3.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.262 -2.464 8.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -2.158 -0.579 5.451 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.071 -1.102 7.844 1.00 0.00 H new ATOM 193 N CYS A 15 0.503 -2.349 1.124 1.00 0.00 N ATOM 194 CA CYS A 15 -0.452 -1.518 0.449 1.00 0.00 C ATOM 195 C CYS A 15 -1.129 -2.245 -0.699 1.00 0.00 C ATOM 196 O CYS A 15 -2.148 -1.812 -1.212 1.00 0.00 O ATOM 197 CB CYS A 15 0.254 -0.293 -0.017 1.00 0.00 C ATOM 198 SG CYS A 15 0.861 0.721 1.366 1.00 0.00 S ATOM 0 H CYS A 15 1.472 -2.122 0.902 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.251 -1.247 1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.093 -0.579 -0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.422 0.302 -0.632 1.00 0.00 H new ATOM 203 N ARG A 16 -0.545 -3.332 -1.103 1.00 0.00 N ATOM 204 CA ARG A 16 -1.134 -4.208 -2.090 1.00 0.00 C ATOM 205 C ARG A 16 -2.391 -4.843 -1.505 1.00 0.00 C ATOM 206 O ARG A 16 -3.407 -4.991 -2.188 1.00 0.00 O ATOM 207 CB ARG A 16 -0.142 -5.304 -2.444 1.00 0.00 C ATOM 208 CG ARG A 16 -0.564 -6.253 -3.547 1.00 0.00 C ATOM 209 CD ARG A 16 0.484 -7.341 -3.724 1.00 0.00 C ATOM 210 NE ARG A 16 1.828 -6.772 -3.928 1.00 0.00 N ATOM 211 CZ ARG A 16 2.990 -7.399 -3.671 1.00 0.00 C ATOM 212 NH1 ARG A 16 3.005 -8.669 -3.284 1.00 0.00 N ATOM 213 NH2 ARG A 16 4.133 -6.751 -3.820 1.00 0.00 N ATOM 0 H ARG A 16 0.362 -3.646 -0.758 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.387 -3.638 -2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.798 -4.835 -2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.058 -5.889 -1.546 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.528 -6.701 -3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.693 -5.705 -4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.491 -7.986 -2.846 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.220 -7.966 -4.577 1.00 0.00 H new ATOM 0 HE ARG A 16 1.882 -5.822 -4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.129 -9.180 -3.179 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.893 -9.133 -3.092 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.132 -5.779 -4.129 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.016 -7.223 -3.626 1.00 0.00 H new ATOM 227 N ASP A 17 -2.326 -5.177 -0.232 1.00 0.00 N ATOM 228 CA ASP A 17 -3.422 -5.878 0.415 1.00 0.00 C ATOM 229 C ASP A 17 -4.268 -4.946 1.257 1.00 0.00 C ATOM 230 O ASP A 17 -5.485 -4.854 1.092 1.00 0.00 O ATOM 231 CB ASP A 17 -2.884 -6.962 1.337 1.00 0.00 C ATOM 232 CG ASP A 17 -3.962 -7.967 1.713 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.144 -8.960 0.976 1.00 0.00 O ATOM 234 OD2 ASP A 17 -4.668 -7.770 2.726 1.00 0.00 O ATOM 0 H ASP A 17 -1.531 -4.977 0.375 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.032 -6.306 -0.381 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.059 -7.479 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.482 -6.504 2.241 1.00 0.00 H new ATOM 239 N HIS A 18 -3.607 -4.221 2.121 1.00 0.00 N ATOM 240 CA HIS A 18 -4.252 -3.434 3.165 1.00 0.00 C ATOM 241 C HIS A 18 -4.407 -1.972 2.716 1.00 0.00 C ATOM 242 O HIS A 18 -4.436 -1.051 3.541 1.00 0.00 O ATOM 243 CB HIS A 18 -3.391 -3.477 4.453 1.00 0.00 C ATOM 244 CG HIS A 18 -2.768 -4.821 4.823 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.506 -5.100 5.242 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.414 -6.035 4.773 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.375 -6.470 5.454 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.555 -6.988 5.156 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.589 -4.153 2.128 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.238 -3.856 3.360 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.587 -2.748 4.348 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.012 -3.150 5.287 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.767 -4.411 5.380 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.440 -6.192 4.475 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.495 -6.998 5.791 1.00 0.00 H new ATOM 256 N ALA A 19 -4.543 -1.783 1.416 1.00 0.00 N ATOM 257 CA ALA A 19 -4.661 -0.463 0.793 1.00 0.00 C ATOM 258 C ALA A 19 -5.791 0.368 1.370 1.00 0.00 C ATOM 259 O ALA A 19 -6.929 -0.098 1.506 1.00 0.00 O ATOM 260 CB ALA A 19 -4.875 -0.600 -0.693 1.00 0.00 C ATOM 0 H ALA A 19 -4.576 -2.551 0.746 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.724 0.053 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.961 0.390 -1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.029 -1.127 -1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.790 -1.163 -0.878 1.00 0.00 H new ATOM 266 N ARG A 20 -5.474 1.585 1.735 1.00 0.00 N ATOM 267 CA ARG A 20 -6.473 2.527 2.214 1.00 0.00 C ATOM 268 C ARG A 20 -6.719 3.608 1.170 1.00 0.00 C ATOM 269 O ARG A 20 -7.851 3.977 0.908 1.00 0.00 O ATOM 270 CB ARG A 20 -6.062 3.155 3.552 1.00 0.00 C ATOM 271 CG ARG A 20 -5.906 2.177 4.729 1.00 0.00 C ATOM 272 CD ARG A 20 -7.221 1.479 5.131 1.00 0.00 C ATOM 273 NE ARG A 20 -7.682 0.473 4.161 1.00 0.00 N ATOM 274 CZ ARG A 20 -8.658 -0.426 4.378 1.00 0.00 C ATOM 275 NH1 ARG A 20 -9.302 -0.454 5.547 1.00 0.00 N ATOM 276 NH2 ARG A 20 -8.970 -1.305 3.423 1.00 0.00 N ATOM 0 H ARG A 20 -4.524 1.956 1.712 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.399 1.977 2.381 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.116 3.679 3.411 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.805 3.905 3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.168 1.419 4.465 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.514 2.718 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.085 0.999 6.100 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.998 2.233 5.255 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.224 0.456 3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.055 0.209 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.042 -1.138 5.706 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.469 -1.292 2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.709 -1.989 3.582 1.00 0.00 H new ATOM 290 N CYS A 21 -5.652 4.113 0.579 1.00 0.00 N ATOM 291 CA CYS A 21 -5.782 5.129 -0.450 1.00 0.00 C ATOM 292 C CYS A 21 -5.142 4.632 -1.740 1.00 0.00 C ATOM 293 O CYS A 21 -5.790 4.558 -2.777 1.00 0.00 O ATOM 294 CB CYS A 21 -5.121 6.435 0.004 1.00 0.00 C ATOM 295 SG CYS A 21 -5.666 7.019 1.649 1.00 0.00 S ATOM 0 H CYS A 21 -4.693 3.839 0.791 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.840 5.324 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.040 6.295 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.331 7.211 -0.732 1.00 0.00 H new ATOM 300 N CYS A 22 -3.882 4.269 -1.658 1.00 0.00 N ATOM 301 CA CYS A 22 -3.140 3.780 -2.791 1.00 0.00 C ATOM 302 C CYS A 22 -2.716 2.341 -2.524 1.00 0.00 C ATOM 303 O CYS A 22 -1.832 2.080 -1.703 1.00 0.00 O ATOM 304 CB CYS A 22 -1.915 4.675 -3.036 1.00 0.00 C ATOM 305 SG CYS A 22 -0.943 4.272 -4.522 1.00 0.00 S ATOM 0 H CYS A 22 -3.341 4.306 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.764 3.805 -3.685 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.250 5.709 -3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.261 4.614 -2.166 1.00 0.00 H new HETATM 310 N NH2 A 23 -3.395 1.407 -3.146 1.00 0.00 N TER 313 NH2 A 23