USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0636 X(o=-0.064,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0208 USER MOD Single : A 12 SER OG : rot -98:sc= 1.21 USER MOD Single : A 18 HIS : no HE2:sc= -0.362 K(o=-0.36,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.124 2.607 8.420 1.00 0.00 N ATOM 2 CA ARG A 1 0.190 2.292 7.319 1.00 0.00 C ATOM 3 C ARG A 1 0.233 3.334 6.203 1.00 0.00 C ATOM 4 O ARG A 1 -0.784 3.951 5.851 1.00 0.00 O ATOM 5 CB ARG A 1 -1.244 2.077 7.821 1.00 0.00 C ATOM 6 CG ARG A 1 -1.825 3.177 8.689 1.00 0.00 C ATOM 7 CD ARG A 1 -3.216 2.792 9.135 1.00 0.00 C ATOM 8 NE ARG A 1 -3.212 1.477 9.786 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.236 0.615 9.800 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.415 0.971 9.306 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.081 -0.586 10.336 1.00 0.00 N ATOM 0 H1 ARG A 1 1.058 1.871 9.152 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.096 2.643 8.051 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.876 3.529 8.832 1.00 0.00 H new ATOM 0 HA ARG A 1 0.532 1.349 6.893 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.893 1.946 6.955 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.273 1.145 8.385 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.187 3.344 9.557 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.857 4.114 8.133 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.602 3.543 9.825 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.886 2.775 8.275 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.358 1.196 10.268 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.543 1.904 8.914 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.193 0.312 9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.182 -0.853 10.737 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.860 -1.244 10.347 1.00 0.00 H new ATOM 27 N GLY A 2 1.389 3.480 5.605 1.00 0.00 N ATOM 28 CA GLY A 2 1.619 4.486 4.600 1.00 0.00 C ATOM 29 C GLY A 2 1.154 4.098 3.228 1.00 0.00 C ATOM 30 O GLY A 2 1.915 4.148 2.273 1.00 0.00 O ATOM 0 H GLY A 2 2.203 2.899 5.804 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.112 5.404 4.898 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.685 4.709 4.561 1.00 0.00 H new ATOM 34 N CYS A 3 -0.081 3.744 3.129 1.00 0.00 N ATOM 35 CA CYS A 3 -0.672 3.356 1.853 1.00 0.00 C ATOM 36 C CYS A 3 -1.366 4.516 1.206 1.00 0.00 C ATOM 37 O CYS A 3 -2.154 4.365 0.279 1.00 0.00 O ATOM 38 CB CYS A 3 -1.595 2.186 2.027 1.00 0.00 C ATOM 39 SG CYS A 3 -0.717 0.746 2.646 1.00 0.00 S ATOM 0 H CYS A 3 -0.726 3.709 3.918 1.00 0.00 H new ATOM 0 HA CYS A 3 0.132 3.045 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.395 2.451 2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.064 1.946 1.073 1.00 0.00 H new ATOM 44 N CYS A 4 -1.111 5.652 1.734 1.00 0.00 N ATOM 45 CA CYS A 4 -1.521 6.888 1.142 1.00 0.00 C ATOM 46 C CYS A 4 -0.246 7.708 0.999 1.00 0.00 C ATOM 47 O CYS A 4 -0.018 8.397 -0.005 1.00 0.00 O ATOM 48 CB CYS A 4 -2.552 7.597 2.038 1.00 0.00 C ATOM 49 SG CYS A 4 -3.823 6.464 2.755 1.00 0.00 S ATOM 0 H CYS A 4 -0.600 5.762 2.610 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.007 6.743 0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.028 8.100 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.055 8.370 1.456 1.00 0.00 H new ATOM 54 N ASN A 5 0.606 7.558 2.010 1.00 0.00 N ATOM 55 CA ASN A 5 1.914 8.171 2.089 1.00 0.00 C ATOM 56 C ASN A 5 2.667 7.566 3.273 1.00 0.00 C ATOM 57 O ASN A 5 2.233 7.726 4.410 1.00 0.00 O ATOM 58 CB ASN A 5 1.756 9.671 2.324 1.00 0.00 C ATOM 59 CG ASN A 5 3.075 10.421 2.336 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.534 10.904 1.300 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.683 10.536 3.485 1.00 0.00 N ATOM 0 H ASN A 5 0.389 6.983 2.824 1.00 0.00 H new ATOM 0 HA ASN A 5 2.460 7.998 1.162 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.117 10.088 1.546 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.247 9.831 3.274 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.568 11.039 3.545 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.273 10.123 4.323 1.00 0.00 H new ATOM 68 N GLY A 6 3.740 6.833 3.024 1.00 0.00 N ATOM 69 CA GLY A 6 4.525 6.327 4.143 1.00 0.00 C ATOM 70 C GLY A 6 5.245 5.008 3.884 1.00 0.00 C ATOM 71 O GLY A 6 6.256 4.719 4.534 1.00 0.00 O ATOM 0 H GLY A 6 4.080 6.581 2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.265 7.079 4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.866 6.201 5.002 1.00 0.00 H new ATOM 75 N ARG A 7 4.736 4.185 2.993 1.00 0.00 N ATOM 76 CA ARG A 7 5.417 2.947 2.653 1.00 0.00 C ATOM 77 C ARG A 7 6.386 3.226 1.518 1.00 0.00 C ATOM 78 O ARG A 7 6.466 4.355 1.037 1.00 0.00 O ATOM 79 CB ARG A 7 4.420 1.859 2.234 1.00 0.00 C ATOM 80 CG ARG A 7 3.523 1.307 3.346 1.00 0.00 C ATOM 81 CD ARG A 7 4.296 0.568 4.437 1.00 0.00 C ATOM 82 NE ARG A 7 5.067 -0.578 3.934 1.00 0.00 N ATOM 83 CZ ARG A 7 5.474 -1.612 4.690 1.00 0.00 C ATOM 84 NH1 ARG A 7 5.143 -1.669 5.976 1.00 0.00 N ATOM 85 NH2 ARG A 7 6.205 -2.586 4.150 1.00 0.00 N ATOM 0 H ARG A 7 3.861 4.345 2.493 1.00 0.00 H new ATOM 0 HA ARG A 7 5.952 2.583 3.530 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.783 2.262 1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.979 1.030 1.800 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.968 2.130 3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.789 0.630 2.909 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.975 1.266 4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.595 0.220 5.196 1.00 0.00 H new ATOM 0 HE ARG A 7 5.310 -0.589 2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.579 -0.927 6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.453 -2.455 6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.456 -2.547 3.162 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.514 -3.370 4.724 1.00 0.00 H new ATOM 99 N GLY A 8 7.091 2.220 1.061 1.00 0.00 N ATOM 100 CA GLY A 8 8.020 2.401 -0.039 1.00 0.00 C ATOM 101 C GLY A 8 7.306 2.365 -1.380 1.00 0.00 C ATOM 102 O GLY A 8 7.712 1.646 -2.298 1.00 0.00 O ATOM 0 H GLY A 8 7.043 1.270 1.428 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.538 3.353 0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.779 1.619 -0.008 1.00 0.00 H new ATOM 106 N GLY A 9 6.255 3.138 -1.488 1.00 0.00 N ATOM 107 CA GLY A 9 5.453 3.162 -2.671 1.00 0.00 C ATOM 108 C GLY A 9 4.218 2.307 -2.502 1.00 0.00 C ATOM 109 O GLY A 9 4.098 1.560 -1.516 1.00 0.00 O ATOM 0 H GLY A 9 5.936 3.768 -0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.162 4.188 -2.897 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.037 2.802 -3.518 1.00 0.00 H new ATOM 113 N CYS A 10 3.319 2.376 -3.456 1.00 0.00 N ATOM 114 CA CYS A 10 2.069 1.614 -3.412 1.00 0.00 C ATOM 115 C CYS A 10 2.304 0.183 -3.855 1.00 0.00 C ATOM 116 O CYS A 10 1.414 -0.662 -3.764 1.00 0.00 O ATOM 117 CB CYS A 10 1.025 2.230 -4.333 1.00 0.00 C ATOM 118 SG CYS A 10 0.611 3.966 -4.000 1.00 0.00 S ATOM 0 H CYS A 10 3.423 2.957 -4.288 1.00 0.00 H new ATOM 0 HA CYS A 10 1.711 1.635 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.381 2.151 -5.360 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.112 1.638 -4.265 1.00 0.00 H new ATOM 123 N SER A 11 3.492 -0.061 -4.364 1.00 0.00 N ATOM 124 CA SER A 11 3.926 -1.311 -4.861 1.00 0.00 C ATOM 125 C SER A 11 4.156 -2.337 -3.723 1.00 0.00 C ATOM 126 O SER A 11 4.260 -3.546 -3.972 1.00 0.00 O ATOM 127 CB SER A 11 5.218 -1.008 -5.562 1.00 0.00 C ATOM 128 OG SER A 11 5.067 0.152 -6.382 1.00 0.00 O ATOM 0 H SER A 11 4.208 0.662 -4.438 1.00 0.00 H new ATOM 0 HA SER A 11 3.181 -1.761 -5.518 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.009 -0.846 -4.830 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.518 -1.859 -6.173 1.00 0.00 H new ATOM 0 HG SER A 11 5.914 0.345 -6.835 1.00 0.00 H new ATOM 134 N SER A 12 4.212 -1.842 -2.498 1.00 0.00 N ATOM 135 CA SER A 12 4.451 -2.635 -1.338 1.00 0.00 C ATOM 136 C SER A 12 3.267 -3.576 -1.071 1.00 0.00 C ATOM 137 O SER A 12 2.106 -3.174 -1.222 1.00 0.00 O ATOM 138 CB SER A 12 4.665 -1.673 -0.183 1.00 0.00 C ATOM 139 OG SER A 12 3.612 -0.718 -0.121 1.00 0.00 O ATOM 0 H SER A 12 4.087 -0.850 -2.294 1.00 0.00 H new ATOM 0 HA SER A 12 5.327 -3.269 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.715 -2.228 0.754 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.620 -1.161 -0.302 1.00 0.00 H new ATOM 0 HG SER A 12 3.901 0.115 -0.548 1.00 0.00 H new ATOM 145 N ARG A 13 3.558 -4.816 -0.666 1.00 0.00 N ATOM 146 CA ARG A 13 2.516 -5.826 -0.422 1.00 0.00 C ATOM 147 C ARG A 13 1.526 -5.373 0.648 1.00 0.00 C ATOM 148 O ARG A 13 0.339 -5.699 0.583 1.00 0.00 O ATOM 149 CB ARG A 13 3.134 -7.188 -0.070 1.00 0.00 C ATOM 150 CG ARG A 13 2.111 -8.300 0.164 1.00 0.00 C ATOM 151 CD ARG A 13 2.766 -9.669 0.241 1.00 0.00 C ATOM 152 NE ARG A 13 3.785 -9.764 1.295 1.00 0.00 N ATOM 153 CZ ARG A 13 4.704 -10.732 1.377 1.00 0.00 C ATOM 154 NH1 ARG A 13 4.704 -11.730 0.508 1.00 0.00 N ATOM 155 NH2 ARG A 13 5.610 -10.704 2.342 1.00 0.00 N ATOM 0 H ARG A 13 4.508 -5.148 -0.499 1.00 0.00 H new ATOM 0 HA ARG A 13 1.956 -5.943 -1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.803 -7.489 -0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.744 -7.077 0.826 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.569 -8.105 1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.378 -8.294 -0.643 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.998 -10.423 0.418 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.224 -9.900 -0.721 1.00 0.00 H new ATOM 0 HE ARG A 13 3.792 -9.041 2.015 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.000 -11.764 -0.230 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.408 -12.465 0.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.607 -9.944 3.023 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.311 -11.442 2.405 1.00 0.00 H new ATOM 169 N TRP A 14 2.015 -4.575 1.583 1.00 0.00 N ATOM 170 CA TRP A 14 1.204 -4.022 2.666 1.00 0.00 C ATOM 171 C TRP A 14 0.078 -3.210 2.056 1.00 0.00 C ATOM 172 O TRP A 14 -1.079 -3.401 2.365 1.00 0.00 O ATOM 173 CB TRP A 14 2.084 -3.112 3.559 1.00 0.00 C ATOM 174 CG TRP A 14 1.648 -3.001 4.998 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.267 -3.577 6.064 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.528 -2.284 5.535 1.00 0.00 C ATOM 177 NE1 TRP A 14 1.597 -3.281 7.221 1.00 0.00 N ATOM 178 CE2 TRP A 14 0.529 -2.493 6.925 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.472 -1.498 4.984 1.00 0.00 C ATOM 180 CZ2 TRP A 14 -0.430 -1.945 7.759 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -1.424 -0.955 5.814 1.00 0.00 C ATOM 182 CH2 TRP A 14 -1.397 -1.184 7.188 1.00 0.00 C ATOM 0 H TRP A 14 2.993 -4.288 1.616 1.00 0.00 H new ATOM 0 HA TRP A 14 0.794 -4.825 3.278 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.107 -3.488 3.535 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.101 -2.113 3.124 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.160 -4.182 6.006 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.857 -3.600 8.154 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.503 -1.315 3.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.409 -2.117 8.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -2.206 -0.340 5.394 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.162 -0.746 7.812 1.00 0.00 H new ATOM 193 N CYS A 15 0.435 -2.380 1.137 1.00 0.00 N ATOM 194 CA CYS A 15 -0.474 -1.503 0.489 1.00 0.00 C ATOM 195 C CYS A 15 -1.207 -2.153 -0.648 1.00 0.00 C ATOM 196 O CYS A 15 -2.128 -1.578 -1.206 1.00 0.00 O ATOM 197 CB CYS A 15 0.276 -0.331 0.025 1.00 0.00 C ATOM 198 SG CYS A 15 0.895 0.654 1.408 1.00 0.00 S ATOM 0 H CYS A 15 1.396 -2.292 0.807 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.243 -1.211 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.112 -0.655 -0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.365 0.287 -0.604 1.00 0.00 H new ATOM 203 N ARG A 16 -0.776 -3.315 -1.033 1.00 0.00 N ATOM 204 CA ARG A 16 -1.529 -4.068 -2.002 1.00 0.00 C ATOM 205 C ARG A 16 -2.721 -4.691 -1.308 1.00 0.00 C ATOM 206 O ARG A 16 -3.835 -4.675 -1.822 1.00 0.00 O ATOM 207 CB ARG A 16 -0.713 -5.182 -2.683 1.00 0.00 C ATOM 208 CG ARG A 16 0.555 -4.747 -3.415 1.00 0.00 C ATOM 209 CD ARG A 16 0.360 -3.491 -4.239 1.00 0.00 C ATOM 210 NE ARG A 16 -0.771 -3.555 -5.165 1.00 0.00 N ATOM 211 CZ ARG A 16 -1.464 -2.481 -5.551 1.00 0.00 C ATOM 212 NH1 ARG A 16 -1.071 -1.263 -5.178 1.00 0.00 N ATOM 213 NH2 ARG A 16 -2.524 -2.616 -6.324 1.00 0.00 N ATOM 0 H ARG A 16 0.079 -3.761 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.831 -3.372 -2.785 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.435 -5.914 -1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.361 -5.692 -3.396 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.349 -4.578 -2.687 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.887 -5.555 -4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.217 -2.646 -3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.270 -3.296 -4.806 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.044 -4.466 -5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.240 -1.151 -4.597 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.601 -0.443 -5.474 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.818 -3.544 -6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.050 -1.793 -6.616 1.00 0.00 H new ATOM 227 N ASP A 17 -2.485 -5.204 -0.116 1.00 0.00 N ATOM 228 CA ASP A 17 -3.523 -5.905 0.615 1.00 0.00 C ATOM 229 C ASP A 17 -4.351 -4.946 1.455 1.00 0.00 C ATOM 230 O ASP A 17 -5.569 -4.847 1.302 1.00 0.00 O ATOM 231 CB ASP A 17 -2.902 -6.931 1.560 1.00 0.00 C ATOM 232 CG ASP A 17 -3.935 -7.914 2.081 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.731 -7.567 2.981 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.990 -9.053 1.579 1.00 0.00 O ATOM 0 H ASP A 17 -1.587 -5.149 0.365 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.161 -6.393 -0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.113 -7.474 1.040 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.434 -6.416 2.399 1.00 0.00 H new ATOM 239 N HIS A 18 -3.674 -4.175 2.272 1.00 0.00 N ATOM 240 CA HIS A 18 -4.313 -3.329 3.273 1.00 0.00 C ATOM 241 C HIS A 18 -4.422 -1.907 2.747 1.00 0.00 C ATOM 242 O HIS A 18 -4.344 -0.934 3.515 1.00 0.00 O ATOM 243 CB HIS A 18 -3.489 -3.314 4.581 1.00 0.00 C ATOM 244 CG HIS A 18 -3.031 -4.650 5.122 1.00 0.00 C ATOM 245 ND1 HIS A 18 -3.679 -5.849 4.927 1.00 0.00 N ATOM 246 CD2 HIS A 18 -1.924 -4.950 5.843 1.00 0.00 C ATOM 247 CE1 HIS A 18 -2.974 -6.806 5.517 1.00 0.00 C ATOM 248 NE2 HIS A 18 -1.893 -6.318 6.092 1.00 0.00 N ATOM 0 H HIS A 18 -2.656 -4.111 2.267 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.305 -3.731 3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.607 -2.695 4.418 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.085 -2.824 5.351 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.552 -5.979 4.416 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.182 -4.238 6.173 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.250 -7.850 5.525 1.00 0.00 H new ATOM 256 N ALA A 19 -4.614 -1.800 1.448 1.00 0.00 N ATOM 257 CA ALA A 19 -4.733 -0.529 0.756 1.00 0.00 C ATOM 258 C ALA A 19 -5.831 0.338 1.347 1.00 0.00 C ATOM 259 O ALA A 19 -7.012 0.019 1.245 1.00 0.00 O ATOM 260 CB ALA A 19 -5.023 -0.755 -0.710 1.00 0.00 C ATOM 0 H ALA A 19 -4.693 -2.608 0.831 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.782 -0.010 0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.110 0.206 -1.216 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.211 -1.329 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.958 -1.306 -0.815 1.00 0.00 H new ATOM 266 N ARG A 20 -5.431 1.388 2.018 1.00 0.00 N ATOM 267 CA ARG A 20 -6.374 2.344 2.535 1.00 0.00 C ATOM 268 C ARG A 20 -6.680 3.373 1.458 1.00 0.00 C ATOM 269 O ARG A 20 -7.811 3.823 1.305 1.00 0.00 O ATOM 270 CB ARG A 20 -5.824 3.017 3.789 1.00 0.00 C ATOM 271 CG ARG A 20 -6.830 3.920 4.479 1.00 0.00 C ATOM 272 CD ARG A 20 -6.264 4.521 5.745 1.00 0.00 C ATOM 273 NE ARG A 20 -5.096 5.348 5.476 1.00 0.00 N ATOM 274 CZ ARG A 20 -4.298 5.874 6.424 1.00 0.00 C ATOM 275 NH1 ARG A 20 -4.572 5.697 7.712 1.00 0.00 N ATOM 276 NH2 ARG A 20 -3.242 6.585 6.076 1.00 0.00 N ATOM 0 H ARG A 20 -4.454 1.602 2.219 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.295 1.831 2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.495 2.250 4.490 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.944 3.603 3.522 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.129 4.718 3.799 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.728 3.350 4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.030 5.122 6.236 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.993 3.723 6.436 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.867 5.542 4.501 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.393 5.159 7.990 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.962 6.099 8.423 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.031 6.736 5.089 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.637 6.984 6.794 1.00 0.00 H new ATOM 290 N CYS A 21 -5.665 3.702 0.686 1.00 0.00 N ATOM 291 CA CYS A 21 -5.799 4.679 -0.372 1.00 0.00 C ATOM 292 C CYS A 21 -5.235 4.104 -1.665 1.00 0.00 C ATOM 293 O CYS A 21 -5.958 3.850 -2.612 1.00 0.00 O ATOM 294 CB CYS A 21 -5.042 5.971 -0.009 1.00 0.00 C ATOM 295 SG CYS A 21 -5.488 6.693 1.608 1.00 0.00 S ATOM 0 H CYS A 21 -4.731 3.302 0.774 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.855 4.916 -0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.972 5.762 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.226 6.713 -0.786 1.00 0.00 H new ATOM 300 N CYS A 22 -3.948 3.856 -1.663 1.00 0.00 N ATOM 301 CA CYS A 22 -3.231 3.373 -2.812 1.00 0.00 C ATOM 302 C CYS A 22 -2.463 2.105 -2.426 1.00 0.00 C ATOM 303 O CYS A 22 -1.444 2.163 -1.742 1.00 0.00 O ATOM 304 CB CYS A 22 -2.274 4.482 -3.276 1.00 0.00 C ATOM 305 SG CYS A 22 -1.270 4.113 -4.744 1.00 0.00 S ATOM 0 H CYS A 22 -3.358 3.988 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.911 3.123 -3.626 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.861 5.378 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.601 4.721 -2.452 1.00 0.00 H new HETATM 310 N NH2 A 23 -3.000 0.965 -2.775 1.00 0.00 N TER 313 NH2 A 23