USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 17 LYS NZ :NH3+ -162:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 GLN : amide:sc= -1.28 X(o=-1.3,f=-1.5) USER MOD Set 2.1: A 8 CYS SG : rot -44:sc= -1.67 USER MOD Set 2.2: A 10 CYS SG : rot -106:sc= 1.28 USER MOD Set 2.3: A 12 SER OG : rot 76:sc= 1.45 USER MOD Set 2.4: A 19 CYS SG : rot -150:sc= 0 USER MOD Set 2.5: A 20 HIS : no HE2:sc= -1.97 K(o=-0.91,f=-1.7) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.11 X(o=0.11,f=-0.084) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.012) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.350 -5.768 3.227 1.00 0.00 N ATOM 2 CA LYS A 1 10.231 -4.488 2.481 1.00 0.00 C ATOM 3 C LYS A 1 9.015 -4.497 1.560 1.00 0.00 C ATOM 4 O LYS A 1 8.768 -5.473 0.851 1.00 0.00 O ATOM 5 CB LYS A 1 11.508 -4.277 1.666 1.00 0.00 C ATOM 6 CG LYS A 1 12.670 -3.739 2.485 1.00 0.00 C ATOM 7 CD LYS A 1 13.535 -2.791 1.670 1.00 0.00 C ATOM 8 CE LYS A 1 14.784 -3.484 1.151 1.00 0.00 C ATOM 9 NZ LYS A 1 15.973 -2.588 1.187 1.00 0.00 N ATOM 0 H1 LYS A 1 11.186 -5.733 3.845 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.498 -5.914 3.805 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.450 -6.554 2.554 1.00 0.00 H new ATOM 0 HA LYS A 1 10.099 -3.672 3.191 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.801 -5.224 1.213 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.298 -3.585 0.850 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.287 -3.220 3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.278 -4.569 2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.959 -2.401 0.831 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.820 -1.937 2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.981 -4.373 1.750 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.614 -3.820 0.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.804 -3.099 0.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.795 -1.752 0.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.151 -2.287 2.166 1.00 0.00 H new ATOM 25 N VAL A 2 8.259 -3.404 1.575 1.00 0.00 N ATOM 26 CA VAL A 2 7.069 -3.285 0.741 1.00 0.00 C ATOM 27 C VAL A 2 7.169 -2.086 -0.193 1.00 0.00 C ATOM 28 O VAL A 2 7.753 -1.062 0.159 1.00 0.00 O ATOM 29 CB VAL A 2 5.794 -3.139 1.596 1.00 0.00 C ATOM 30 CG1 VAL A 2 5.836 -1.852 2.411 1.00 0.00 C ATOM 31 CG2 VAL A 2 4.553 -3.175 0.715 1.00 0.00 C ATOM 0 H VAL A 2 8.450 -2.588 2.156 1.00 0.00 H new ATOM 0 HA VAL A 2 7.006 -4.201 0.154 1.00 0.00 H new ATOM 0 HB VAL A 2 5.749 -3.979 2.289 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.927 -1.769 3.007 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.703 -1.868 3.072 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.908 -0.997 1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.663 -3.071 1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.593 -2.356 -0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.513 -4.124 0.181 1.00 0.00 H new ATOM 41 N GLY A 3 6.579 -2.212 -1.376 1.00 0.00 N ATOM 42 CA GLY A 3 6.602 -1.118 -2.324 1.00 0.00 C ATOM 43 C GLY A 3 5.907 0.106 -1.769 1.00 0.00 C ATOM 44 O GLY A 3 4.683 0.202 -1.808 1.00 0.00 O ATOM 0 H GLY A 3 6.088 -3.048 -1.693 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.634 -0.871 -2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.116 -1.426 -3.250 1.00 0.00 H new ATOM 48 N ARG A 4 6.689 1.031 -1.226 1.00 0.00 N ATOM 49 CA ARG A 4 6.144 2.246 -0.634 1.00 0.00 C ATOM 50 C ARG A 4 5.118 2.922 -1.543 1.00 0.00 C ATOM 51 O ARG A 4 4.209 3.601 -1.066 1.00 0.00 O ATOM 52 CB ARG A 4 7.267 3.225 -0.315 1.00 0.00 C ATOM 53 CG ARG A 4 6.949 4.126 0.862 1.00 0.00 C ATOM 54 CD ARG A 4 8.160 4.939 1.279 1.00 0.00 C ATOM 55 NE ARG A 4 8.138 5.271 2.701 1.00 0.00 N ATOM 56 CZ ARG A 4 8.864 6.244 3.247 1.00 0.00 C ATOM 57 NH1 ARG A 4 9.667 6.986 2.493 1.00 0.00 N ATOM 58 NH2 ARG A 4 8.788 6.476 4.550 1.00 0.00 N ATOM 0 H ARG A 4 7.706 0.962 -1.183 1.00 0.00 H new ATOM 0 HA ARG A 4 5.634 1.955 0.284 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.179 2.667 -0.103 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.466 3.840 -1.193 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.132 4.797 0.598 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.607 3.522 1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.067 4.379 1.052 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.198 5.858 0.694 1.00 0.00 H new ATOM 0 HE ARG A 4 7.530 4.725 3.312 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.730 6.812 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.221 7.730 2.917 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.173 5.909 5.134 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.344 7.222 4.969 1.00 0.00 H new ATOM 72 N ASN A 5 5.270 2.739 -2.849 1.00 0.00 N ATOM 73 CA ASN A 5 4.354 3.344 -3.810 1.00 0.00 C ATOM 74 C ASN A 5 3.128 2.462 -4.053 1.00 0.00 C ATOM 75 O ASN A 5 2.250 2.808 -4.843 1.00 0.00 O ATOM 76 CB ASN A 5 5.074 3.607 -5.135 1.00 0.00 C ATOM 77 CG ASN A 5 4.506 4.803 -5.873 1.00 0.00 C ATOM 78 OD1 ASN A 5 5.085 5.890 -5.856 1.00 0.00 O ATOM 79 ND2 ASN A 5 3.368 4.608 -6.528 1.00 0.00 N ATOM 0 H ASN A 5 6.014 2.180 -3.266 1.00 0.00 H new ATOM 0 HA ASN A 5 4.012 4.289 -3.388 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.134 3.772 -4.943 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.998 2.723 -5.768 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.939 5.376 -7.044 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.923 3.690 -6.515 1.00 0.00 H new ATOM 86 N ASP A 6 3.074 1.321 -3.371 1.00 0.00 N ATOM 87 CA ASP A 6 1.959 0.392 -3.510 1.00 0.00 C ATOM 88 C ASP A 6 0.990 0.535 -2.339 1.00 0.00 C ATOM 89 O ASP A 6 1.405 0.804 -1.212 1.00 0.00 O ATOM 90 CB ASP A 6 2.487 -1.046 -3.588 1.00 0.00 C ATOM 91 CG ASP A 6 1.381 -2.084 -3.563 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.887 -2.399 -2.459 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.008 -2.581 -4.646 1.00 0.00 O ATOM 0 H ASP A 6 3.793 1.018 -2.714 1.00 0.00 H new ATOM 0 HA ASP A 6 1.422 0.626 -4.429 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.069 -1.165 -4.502 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.165 -1.224 -2.753 1.00 0.00 H new ATOM 98 N PRO A 7 -0.320 0.354 -2.589 1.00 0.00 N ATOM 99 CA PRO A 7 -1.351 0.459 -1.557 1.00 0.00 C ATOM 100 C PRO A 7 -0.934 -0.206 -0.247 1.00 0.00 C ATOM 101 O PRO A 7 -0.670 -1.408 -0.207 1.00 0.00 O ATOM 102 CB PRO A 7 -2.562 -0.269 -2.171 1.00 0.00 C ATOM 103 CG PRO A 7 -2.107 -0.787 -3.501 1.00 0.00 C ATOM 104 CD PRO A 7 -0.909 0.029 -3.889 1.00 0.00 C ATOM 0 HA PRO A 7 -1.554 1.498 -1.296 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.893 -1.085 -1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.407 0.410 -2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.852 -1.845 -3.439 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.898 -0.693 -4.245 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.220 -0.534 -4.519 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.189 0.924 -4.444 1.00 0.00 H new ATOM 112 N CYS A 8 -0.873 0.592 0.820 1.00 0.00 N ATOM 113 CA CYS A 8 -0.485 0.102 2.143 1.00 0.00 C ATOM 114 C CYS A 8 -1.080 -1.280 2.428 1.00 0.00 C ATOM 115 O CYS A 8 -2.262 -1.517 2.177 1.00 0.00 O ATOM 116 CB CYS A 8 -0.937 1.092 3.219 1.00 0.00 C ATOM 117 SG CYS A 8 -0.100 0.895 4.808 1.00 0.00 S ATOM 0 H CYS A 8 -1.089 1.588 0.792 1.00 0.00 H new ATOM 0 HA CYS A 8 0.601 0.011 2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.770 2.106 2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.011 0.981 3.371 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.034 -0.368 5.110 1.00 0.00 H new ATOM 123 N PRO A 9 -0.267 -2.213 2.957 1.00 0.00 N ATOM 124 CA PRO A 9 -0.722 -3.571 3.272 1.00 0.00 C ATOM 125 C PRO A 9 -1.870 -3.585 4.278 1.00 0.00 C ATOM 126 O PRO A 9 -2.610 -4.563 4.374 1.00 0.00 O ATOM 127 CB PRO A 9 0.520 -4.248 3.869 1.00 0.00 C ATOM 128 CG PRO A 9 1.423 -3.129 4.265 1.00 0.00 C ATOM 129 CD PRO A 9 1.155 -2.021 3.290 1.00 0.00 C ATOM 0 HA PRO A 9 -1.112 -4.076 2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.257 -4.865 4.728 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.000 -4.903 3.141 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.222 -2.807 5.287 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.468 -3.438 4.228 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.338 -1.041 3.731 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.790 -2.097 2.408 1.00 0.00 H new ATOM 137 N CYS A 10 -2.014 -2.494 5.026 1.00 0.00 N ATOM 138 CA CYS A 10 -3.074 -2.386 6.022 1.00 0.00 C ATOM 139 C CYS A 10 -4.447 -2.566 5.381 1.00 0.00 C ATOM 140 O CYS A 10 -5.380 -3.059 6.016 1.00 0.00 O ATOM 141 CB CYS A 10 -3.002 -1.032 6.730 1.00 0.00 C ATOM 142 SG CYS A 10 -3.312 0.385 5.650 1.00 0.00 S ATOM 0 H CYS A 10 -1.411 -1.674 4.961 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.930 -3.180 6.755 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.728 -1.021 7.543 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.016 -0.922 7.181 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.193 1.004 5.415 1.00 0.00 H new ATOM 148 N GLY A 11 -4.563 -2.165 4.118 1.00 0.00 N ATOM 149 CA GLY A 11 -5.824 -2.293 3.412 1.00 0.00 C ATOM 150 C GLY A 11 -6.747 -1.115 3.654 1.00 0.00 C ATOM 151 O GLY A 11 -7.968 -1.273 3.700 1.00 0.00 O ATOM 0 H GLY A 11 -3.806 -1.754 3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.631 -2.385 2.343 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.321 -3.211 3.726 1.00 0.00 H new ATOM 155 N SER A 12 -6.165 0.070 3.808 1.00 0.00 N ATOM 156 CA SER A 12 -6.945 1.279 4.047 1.00 0.00 C ATOM 157 C SER A 12 -7.316 1.957 2.732 1.00 0.00 C ATOM 158 O SER A 12 -8.454 2.389 2.544 1.00 0.00 O ATOM 159 CB SER A 12 -6.161 2.251 4.932 1.00 0.00 C ATOM 160 OG SER A 12 -5.973 1.719 6.232 1.00 0.00 O ATOM 0 H SER A 12 -5.157 0.219 3.772 1.00 0.00 H new ATOM 0 HA SER A 12 -7.864 0.993 4.559 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.193 2.461 4.478 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.694 3.199 4.997 1.00 0.00 H new ATOM 0 HG SER A 12 -5.270 1.036 6.208 1.00 0.00 H new ATOM 166 N GLY A 13 -6.348 2.049 1.826 1.00 0.00 N ATOM 167 CA GLY A 13 -6.591 2.676 0.540 1.00 0.00 C ATOM 168 C GLY A 13 -5.415 3.512 0.073 1.00 0.00 C ATOM 169 O GLY A 13 -5.101 3.544 -1.117 1.00 0.00 O ATOM 0 H GLY A 13 -5.399 1.700 1.960 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.804 1.906 -0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.477 3.307 0.608 1.00 0.00 H new ATOM 173 N LYS A 14 -4.764 4.189 1.013 1.00 0.00 N ATOM 174 CA LYS A 14 -3.615 5.030 0.694 1.00 0.00 C ATOM 175 C LYS A 14 -2.339 4.198 0.627 1.00 0.00 C ATOM 176 O LYS A 14 -2.179 3.229 1.370 1.00 0.00 O ATOM 177 CB LYS A 14 -3.458 6.134 1.741 1.00 0.00 C ATOM 178 CG LYS A 14 -4.309 7.362 1.464 1.00 0.00 C ATOM 179 CD LYS A 14 -4.485 8.209 2.714 1.00 0.00 C ATOM 180 CE LYS A 14 -4.663 9.681 2.371 1.00 0.00 C ATOM 181 NZ LYS A 14 -6.076 10.121 2.531 1.00 0.00 N ATOM 0 H LYS A 14 -5.012 4.172 2.002 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.788 5.484 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.720 5.734 2.720 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.410 6.432 1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.844 7.960 0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.286 7.053 1.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.352 7.858 3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.617 8.088 3.362 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.020 10.284 3.013 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.342 9.856 1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.155 11.129 2.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.687 9.564 1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.375 9.978 3.517 1.00 0.00 H new ATOM 195 N LYS A 15 -1.430 4.583 -0.264 1.00 0.00 N ATOM 196 CA LYS A 15 -0.168 3.869 -0.417 1.00 0.00 C ATOM 197 C LYS A 15 0.627 3.902 0.883 1.00 0.00 C ATOM 198 O LYS A 15 0.261 4.601 1.828 1.00 0.00 O ATOM 199 CB LYS A 15 0.658 4.477 -1.553 1.00 0.00 C ATOM 200 CG LYS A 15 0.014 4.319 -2.922 1.00 0.00 C ATOM 201 CD LYS A 15 -0.366 5.665 -3.523 1.00 0.00 C ATOM 202 CE LYS A 15 -1.850 5.955 -3.353 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.089 7.305 -2.773 1.00 0.00 N ATOM 0 H LYS A 15 -1.543 5.382 -0.888 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.392 2.831 -0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.812 5.537 -1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.642 4.009 -1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.703 3.803 -3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.875 3.694 -2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.216 6.454 -3.047 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.112 5.676 -4.583 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.347 5.882 -4.320 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.296 5.198 -2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.112 7.484 -2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.680 7.350 -1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.642 8.026 -3.375 1.00 0.00 H new ATOM 217 N TYR A 16 1.713 3.139 0.925 1.00 0.00 N ATOM 218 CA TYR A 16 2.559 3.077 2.112 1.00 0.00 C ATOM 219 C TYR A 16 2.929 4.475 2.604 1.00 0.00 C ATOM 220 O TYR A 16 2.433 4.930 3.635 1.00 0.00 O ATOM 221 CB TYR A 16 3.825 2.272 1.808 1.00 0.00 C ATOM 222 CG TYR A 16 4.311 1.420 2.958 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.418 0.795 3.822 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.672 1.244 3.182 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.869 0.022 4.876 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.129 0.471 4.233 1.00 0.00 C ATOM 227 CZ TYR A 16 5.223 -0.137 5.077 1.00 0.00 C ATOM 228 OH TYR A 16 5.674 -0.906 6.125 1.00 0.00 O ATOM 0 H TYR A 16 2.029 2.554 0.151 1.00 0.00 H new ATOM 0 HA TYR A 16 1.997 2.581 2.904 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.635 1.628 0.949 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.619 2.961 1.520 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.356 0.915 3.667 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.384 1.719 2.524 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.163 -0.455 5.539 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.190 0.344 4.392 1.00 0.00 H new ATOM 0 HH TYR A 16 6.654 -0.916 6.125 1.00 0.00 H new ATOM 238 N LYS A 17 3.799 5.155 1.863 1.00 0.00 N ATOM 239 CA LYS A 17 4.231 6.501 2.229 1.00 0.00 C ATOM 240 C LYS A 17 3.036 7.419 2.473 1.00 0.00 C ATOM 241 O LYS A 17 3.131 8.397 3.213 1.00 0.00 O ATOM 242 CB LYS A 17 5.119 7.090 1.132 1.00 0.00 C ATOM 243 CG LYS A 17 4.604 6.824 -0.274 1.00 0.00 C ATOM 244 CD LYS A 17 4.966 7.954 -1.224 1.00 0.00 C ATOM 245 CE LYS A 17 3.768 8.844 -1.514 1.00 0.00 C ATOM 246 NZ LYS A 17 4.090 9.901 -2.512 1.00 0.00 N ATOM 0 H LYS A 17 4.219 4.796 1.005 1.00 0.00 H new ATOM 0 HA LYS A 17 4.802 6.427 3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.202 8.166 1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.123 6.676 1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.022 5.888 -0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.521 6.702 -0.249 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.768 8.552 -0.791 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.346 7.538 -2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.944 8.234 -1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.429 9.310 -0.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.376 10.656 -2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.029 10.298 -2.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.090 9.489 -3.467 1.00 0.00 H new ATOM 260 N GLN A 18 1.913 7.099 1.839 1.00 0.00 N ATOM 261 CA GLN A 18 0.700 7.897 1.978 1.00 0.00 C ATOM 262 C GLN A 18 -0.195 7.375 3.097 1.00 0.00 C ATOM 263 O GLN A 18 -1.348 7.791 3.215 1.00 0.00 O ATOM 264 CB GLN A 18 -0.090 7.883 0.671 1.00 0.00 C ATOM 265 CG GLN A 18 0.764 8.126 -0.564 1.00 0.00 C ATOM 266 CD GLN A 18 0.695 9.561 -1.047 1.00 0.00 C ATOM 267 OE1 GLN A 18 0.382 10.472 -0.281 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.988 9.770 -2.325 1.00 0.00 N ATOM 0 H GLN A 18 1.817 6.292 1.223 1.00 0.00 H new ATOM 0 HA GLN A 18 1.008 8.913 2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.592 6.921 0.571 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.868 8.645 0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.800 7.871 -0.341 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.437 7.461 -1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.243 8.985 -2.925 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.959 10.715 -2.707 1.00 0.00 H new ATOM 277 N CYS A 19 0.318 6.455 3.906 1.00 0.00 N ATOM 278 CA CYS A 19 -0.481 5.892 4.985 1.00 0.00 C ATOM 279 C CYS A 19 0.378 5.465 6.176 1.00 0.00 C ATOM 280 O CYS A 19 0.360 6.114 7.222 1.00 0.00 O ATOM 281 CB CYS A 19 -1.295 4.712 4.453 1.00 0.00 C ATOM 282 SG CYS A 19 -2.870 4.459 5.303 1.00 0.00 S ATOM 0 H CYS A 19 1.267 6.089 3.837 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.156 6.667 5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.488 4.867 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.698 3.804 4.539 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.178 3.196 5.279 1.00 0.00 H new ATOM 288 N HIS A 20 1.120 4.371 6.023 1.00 0.00 N ATOM 289 CA HIS A 20 1.965 3.872 7.105 1.00 0.00 C ATOM 290 C HIS A 20 3.442 3.917 6.726 1.00 0.00 C ATOM 291 O HIS A 20 4.300 4.166 7.573 1.00 0.00 O ATOM 292 CB HIS A 20 1.566 2.441 7.473 1.00 0.00 C ATOM 293 CG HIS A 20 0.165 2.327 7.984 1.00 0.00 C ATOM 294 ND1 HIS A 20 -0.568 1.160 7.919 1.00 0.00 N ATOM 295 CD2 HIS A 20 -0.640 3.242 8.572 1.00 0.00 C ATOM 296 CE1 HIS A 20 -1.763 1.364 8.446 1.00 0.00 C ATOM 297 NE2 HIS A 20 -1.832 2.618 8.849 1.00 0.00 N ATOM 0 H HIS A 20 1.154 3.817 5.167 1.00 0.00 H new ATOM 0 HA HIS A 20 1.816 4.522 7.968 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.678 1.804 6.596 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.253 2.064 8.231 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.239 0.278 7.526 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.392 4.271 8.784 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.549 0.629 8.532 1.00 0.00 H new ATOM 306 N GLY A 21 3.731 3.672 5.451 1.00 0.00 N ATOM 307 CA GLY A 21 5.107 3.687 4.978 1.00 0.00 C ATOM 308 C GLY A 21 5.904 4.863 5.511 1.00 0.00 C ATOM 309 O GLY A 21 7.119 4.769 5.686 1.00 0.00 O ATOM 0 H GLY A 21 3.036 3.463 4.734 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.597 2.759 5.273 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.111 3.717 3.888 1.00 0.00 H new ATOM 313 N ARG A 22 5.220 5.972 5.774 1.00 0.00 N ATOM 314 CA ARG A 22 5.873 7.168 6.294 1.00 0.00 C ATOM 315 C ARG A 22 5.562 7.357 7.775 1.00 0.00 C ATOM 316 O ARG A 22 4.368 7.313 8.139 1.00 0.00 O ATOM 317 CB ARG A 22 5.430 8.402 5.503 1.00 0.00 C ATOM 318 CG ARG A 22 6.561 9.074 4.741 1.00 0.00 C ATOM 319 CD ARG A 22 6.404 10.586 4.720 1.00 0.00 C ATOM 320 NE ARG A 22 5.074 10.994 4.268 1.00 0.00 N ATOM 321 CZ ARG A 22 4.076 11.331 5.085 1.00 0.00 C ATOM 322 NH1 ARG A 22 4.239 11.301 6.403 1.00 0.00 N ATOM 323 NH2 ARG A 22 2.906 11.697 4.580 1.00 0.00 N ATOM 324 OXT ARG A 22 6.515 7.546 8.560 1.00 0.00 O ATOM 0 H ARG A 22 4.214 6.067 5.636 1.00 0.00 H new ATOM 0 HA ARG A 22 6.950 7.042 6.182 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.651 8.111 4.799 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.986 9.123 6.189 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.515 8.813 5.200 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.586 8.696 3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.585 10.983 5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.159 11.019 4.064 1.00 0.00 H new ATOM 0 HE ARG A 22 4.899 11.022 3.264 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.135 11.018 6.800 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.468 11.561 7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.772 11.720 3.569 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.140 11.955 5.202 1.00 0.00 H new TER 338 ARG A 22