USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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 ALA N :NH3+ -121:sc= 0.116 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.199 K(o=-0.2,f=-1.2!) USER MOD Single : A 15 LYS NZ :NH3+ 172:sc= -1.17 (180deg=-1.4) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.956 -7.689 4.210 1.00 0.00 N ATOM 2 CA ALA A 1 -12.722 -8.231 4.836 1.00 0.00 C ATOM 3 C ALA A 1 -11.476 -7.732 4.111 1.00 0.00 C ATOM 4 O ALA A 1 -11.567 -6.942 3.172 1.00 0.00 O ATOM 5 CB ALA A 1 -12.757 -9.752 4.840 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.493 -7.145 4.915 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.699 -7.068 3.416 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.541 -8.474 3.860 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.680 -7.876 5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.847 -10.136 5.301 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.623 -10.095 5.406 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.826 -10.117 3.815 1.00 0.00 H new ATOM 13 N ARG A 2 -10.312 -8.202 4.553 1.00 0.00 N ATOM 14 CA ARG A 2 -9.044 -7.808 3.947 1.00 0.00 C ATOM 15 C ARG A 2 -8.939 -6.290 3.822 1.00 0.00 C ATOM 16 O ARG A 2 -8.325 -5.776 2.887 1.00 0.00 O ATOM 17 CB ARG A 2 -8.896 -8.458 2.572 1.00 0.00 C ATOM 18 CG ARG A 2 -7.460 -8.510 2.075 1.00 0.00 C ATOM 19 CD ARG A 2 -7.042 -9.927 1.717 1.00 0.00 C ATOM 20 NE ARG A 2 -6.456 -10.629 2.857 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.314 -11.951 2.921 1.00 0.00 C ATOM 22 NH1 ARG A 2 -6.715 -12.718 1.914 1.00 0.00 N ATOM 23 NH2 ARG A 2 -5.771 -12.508 3.994 1.00 0.00 N ATOM 0 H ARG A 2 -10.221 -8.857 5.330 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.238 -8.151 4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.294 -9.472 2.614 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.501 -7.907 1.852 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.353 -7.867 1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.794 -8.117 2.843 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.909 -10.481 1.357 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.321 -9.897 0.900 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.137 -10.073 3.650 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.134 -12.295 1.086 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.604 -13.730 1.968 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.462 -11.924 4.771 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.662 -13.521 4.043 1.00 0.00 H new ATOM 37 N LEU A 3 -9.542 -5.579 4.769 1.00 0.00 N ATOM 38 CA LEU A 3 -9.515 -4.121 4.763 1.00 0.00 C ATOM 39 C LEU A 3 -8.187 -3.600 5.299 1.00 0.00 C ATOM 40 O LEU A 3 -7.559 -2.731 4.693 1.00 0.00 O ATOM 41 CB LEU A 3 -10.670 -3.564 5.597 1.00 0.00 C ATOM 42 CG LEU A 3 -11.201 -2.204 5.141 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.565 -1.931 5.756 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.219 -1.100 5.505 1.00 0.00 C ATOM 0 H LEU A 3 -10.055 -5.988 5.550 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.627 -3.785 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.490 -4.282 5.579 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.342 -3.480 6.633 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.311 -2.222 4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.927 -0.959 5.421 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.266 -2.706 5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.481 -1.932 6.843 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.612 -0.139 5.173 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.077 -1.081 6.586 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.263 -1.288 5.017 1.00 0.00 H new ATOM 56 N ASP A 4 -7.762 -4.137 6.439 1.00 0.00 N ATOM 57 CA ASP A 4 -6.506 -3.726 7.056 1.00 0.00 C ATOM 58 C ASP A 4 -5.339 -3.929 6.095 1.00 0.00 C ATOM 59 O ASP A 4 -4.428 -3.105 6.025 1.00 0.00 O ATOM 60 CB ASP A 4 -6.266 -4.513 8.346 1.00 0.00 C ATOM 61 CG ASP A 4 -6.672 -3.735 9.582 1.00 0.00 C ATOM 62 OD1 ASP A 4 -7.692 -3.017 9.523 1.00 0.00 O ATOM 63 OD2 ASP A 4 -5.971 -3.845 10.610 1.00 0.00 O ATOM 0 H ASP A 4 -8.269 -4.857 6.954 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.575 -2.665 7.296 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.826 -5.447 8.308 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.211 -4.777 8.416 1.00 0.00 H new ATOM 68 N VAL A 5 -5.377 -5.031 5.353 1.00 0.00 N ATOM 69 CA VAL A 5 -4.326 -5.342 4.393 1.00 0.00 C ATOM 70 C VAL A 5 -4.510 -4.542 3.109 1.00 0.00 C ATOM 71 O VAL A 5 -3.551 -3.999 2.561 1.00 0.00 O ATOM 72 CB VAL A 5 -4.300 -6.844 4.054 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.113 -7.173 3.161 1.00 0.00 C ATOM 74 CG2 VAL A 5 -4.265 -7.677 5.327 1.00 0.00 C ATOM 0 H VAL A 5 -6.125 -5.723 5.399 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.378 -5.070 4.857 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.212 -7.089 3.509 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.113 -8.239 2.933 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.186 -6.604 2.234 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.188 -6.912 3.675 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.247 -8.736 5.069 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.372 -7.428 5.900 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.151 -7.465 5.925 1.00 0.00 H new ATOM 84 N ALA A 6 -5.751 -4.466 2.638 1.00 0.00 N ATOM 85 CA ALA A 6 -6.059 -3.725 1.423 1.00 0.00 C ATOM 86 C ALA A 6 -5.706 -2.251 1.587 1.00 0.00 C ATOM 87 O ALA A 6 -5.332 -1.580 0.625 1.00 0.00 O ATOM 88 CB ALA A 6 -7.529 -3.883 1.064 1.00 0.00 C ATOM 0 H ALA A 6 -6.557 -4.908 3.079 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.457 -4.132 0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.743 -3.323 0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.753 -4.938 0.903 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.145 -3.502 1.878 1.00 0.00 H new ATOM 94 N SER A 7 -5.823 -1.756 2.815 1.00 0.00 N ATOM 95 CA SER A 7 -5.512 -0.364 3.110 1.00 0.00 C ATOM 96 C SER A 7 -4.013 -0.183 3.323 1.00 0.00 C ATOM 97 O SER A 7 -3.427 0.803 2.876 1.00 0.00 O ATOM 98 CB SER A 7 -6.277 0.104 4.349 1.00 0.00 C ATOM 99 OG SER A 7 -5.741 1.314 4.855 1.00 0.00 O ATOM 0 H SER A 7 -6.131 -2.299 3.621 1.00 0.00 H new ATOM 0 HA SER A 7 -5.819 0.242 2.258 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.328 0.245 4.099 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.234 -0.666 5.119 1.00 0.00 H new ATOM 0 HG SER A 7 -6.249 1.592 5.646 1.00 0.00 H new ATOM 105 N GLU A 8 -3.396 -1.145 4.003 1.00 0.00 N ATOM 106 CA GLU A 8 -1.964 -1.091 4.265 1.00 0.00 C ATOM 107 C GLU A 8 -1.180 -1.212 2.963 1.00 0.00 C ATOM 108 O GLU A 8 -0.164 -0.544 2.773 1.00 0.00 O ATOM 109 CB GLU A 8 -1.556 -2.209 5.226 1.00 0.00 C ATOM 110 CG GLU A 8 -0.073 -2.213 5.560 1.00 0.00 C ATOM 111 CD GLU A 8 0.433 -3.589 5.948 1.00 0.00 C ATOM 112 OE1 GLU A 8 0.744 -4.385 5.037 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.519 -3.870 7.161 1.00 0.00 O ATOM 0 H GLU A 8 -3.865 -1.968 4.381 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.735 -0.130 4.725 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.128 -2.110 6.149 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.824 -3.170 4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.491 -1.852 4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.113 -1.517 6.378 1.00 0.00 H new ATOM 120 N PHE A 9 -1.667 -2.065 2.068 1.00 0.00 N ATOM 121 CA PHE A 9 -1.020 -2.271 0.779 1.00 0.00 C ATOM 122 C PHE A 9 -1.099 -1.008 -0.071 1.00 0.00 C ATOM 123 O PHE A 9 -0.238 -0.761 -0.915 1.00 0.00 O ATOM 124 CB PHE A 9 -1.673 -3.441 0.040 1.00 0.00 C ATOM 125 CG PHE A 9 -1.025 -4.767 0.323 1.00 0.00 C ATOM 126 CD1 PHE A 9 -0.878 -5.217 1.625 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.563 -5.562 -0.714 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.282 -6.435 1.888 1.00 0.00 C ATOM 129 CE2 PHE A 9 0.034 -6.781 -0.456 1.00 0.00 C ATOM 130 CZ PHE A 9 0.175 -7.219 0.846 1.00 0.00 C ATOM 0 H PHE A 9 -2.508 -2.624 2.212 1.00 0.00 H new ATOM 0 HA PHE A 9 0.030 -2.505 0.956 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.726 -3.494 0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.636 -3.249 -1.032 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.233 -4.609 2.444 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.671 -5.225 -1.734 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.173 -6.774 2.908 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.390 -7.391 -1.273 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.641 -8.172 1.049 1.00 0.00 H new ATOM 140 N ARG A 10 -2.137 -0.209 0.160 1.00 0.00 N ATOM 141 CA ARG A 10 -2.326 1.031 -0.583 1.00 0.00 C ATOM 142 C ARG A 10 -1.292 2.071 -0.166 1.00 0.00 C ATOM 143 O ARG A 10 -0.799 2.838 -0.992 1.00 0.00 O ATOM 144 CB ARG A 10 -3.737 1.577 -0.357 1.00 0.00 C ATOM 145 CG ARG A 10 -4.339 2.235 -1.588 1.00 0.00 C ATOM 146 CD ARG A 10 -5.798 2.599 -1.366 1.00 0.00 C ATOM 147 NE ARG A 10 -6.681 1.446 -1.526 1.00 0.00 N ATOM 148 CZ ARG A 10 -7.922 1.390 -1.048 1.00 0.00 C ATOM 149 NH1 ARG A 10 -8.431 2.419 -0.382 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.656 0.303 -1.237 1.00 0.00 N ATOM 0 H ARG A 10 -2.859 -0.399 0.855 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.195 0.816 -1.644 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.386 0.762 -0.037 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.711 2.302 0.456 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.772 3.132 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.257 1.560 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.920 3.013 -0.365 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.088 3.378 -2.071 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.325 0.636 -2.034 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.871 3.258 -0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.383 2.370 -0.018 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.270 -0.490 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.607 0.260 -0.871 1.00 0.00 H new ATOM 164 N LYS A 11 -0.965 2.087 1.123 1.00 0.00 N ATOM 165 CA LYS A 11 0.013 3.030 1.649 1.00 0.00 C ATOM 166 C LYS A 11 1.407 2.711 1.118 1.00 0.00 C ATOM 167 O LYS A 11 2.228 3.607 0.921 1.00 0.00 O ATOM 168 CB LYS A 11 0.012 2.999 3.180 1.00 0.00 C ATOM 169 CG LYS A 11 -0.552 4.261 3.812 1.00 0.00 C ATOM 170 CD LYS A 11 -0.541 4.177 5.330 1.00 0.00 C ATOM 171 CE LYS A 11 -1.917 3.840 5.880 1.00 0.00 C ATOM 172 NZ LYS A 11 -2.124 4.405 7.242 1.00 0.00 N ATOM 0 H LYS A 11 -1.363 1.458 1.820 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.263 4.031 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.570 2.142 3.518 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.032 2.850 3.533 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.033 5.123 3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.572 4.419 3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.175 3.419 5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.205 5.127 5.745 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.682 4.227 5.206 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.039 2.757 5.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.074 4.153 7.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.410 4.017 7.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.033 5.440 7.206 1.00 0.00 H new ATOM 186 N LYS A 12 1.665 1.428 0.886 1.00 0.00 N ATOM 187 CA LYS A 12 2.957 0.989 0.373 1.00 0.00 C ATOM 188 C LYS A 12 3.139 1.426 -1.076 1.00 0.00 C ATOM 189 O LYS A 12 4.250 1.733 -1.508 1.00 0.00 O ATOM 190 CB LYS A 12 3.082 -0.532 0.479 1.00 0.00 C ATOM 191 CG LYS A 12 3.190 -1.035 1.909 1.00 0.00 C ATOM 192 CD LYS A 12 3.620 -2.493 1.957 1.00 0.00 C ATOM 193 CE LYS A 12 4.655 -2.734 3.044 1.00 0.00 C ATOM 194 NZ LYS A 12 4.081 -2.556 4.407 1.00 0.00 N ATOM 0 H LYS A 12 0.996 0.674 1.045 1.00 0.00 H new ATOM 0 HA LYS A 12 3.738 1.452 0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.216 -0.993 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.961 -0.856 -0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.908 -0.425 2.457 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.228 -0.922 2.409 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.750 -3.124 2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.032 -2.784 0.991 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.055 -3.744 2.947 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.490 -2.046 2.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.818 -2.729 5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.722 -1.585 4.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.301 -3.229 4.546 1.00 0.00 H new ATOM 208 N TRP A 13 2.038 1.455 -1.821 1.00 0.00 N ATOM 209 CA TRP A 13 2.075 1.858 -3.222 1.00 0.00 C ATOM 210 C TRP A 13 2.340 3.354 -3.348 1.00 0.00 C ATOM 211 O TRP A 13 3.050 3.794 -4.253 1.00 0.00 O ATOM 212 CB TRP A 13 0.758 1.497 -3.913 1.00 0.00 C ATOM 213 CG TRP A 13 0.852 0.272 -4.769 1.00 0.00 C ATOM 214 CD1 TRP A 13 1.330 -0.952 -4.398 1.00 0.00 C ATOM 215 CD2 TRP A 13 0.460 0.151 -6.141 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.259 -1.827 -5.456 1.00 0.00 N ATOM 217 CE2 TRP A 13 0.728 -1.173 -6.537 1.00 0.00 C ATOM 218 CE3 TRP A 13 -0.093 1.034 -7.074 1.00 0.00 C ATOM 219 CZ2 TRP A 13 0.462 -1.634 -7.824 1.00 0.00 C ATOM 220 CZ3 TRP A 13 -0.356 0.575 -8.351 1.00 0.00 C ATOM 221 CH2 TRP A 13 -0.079 -0.749 -8.716 1.00 0.00 C ATOM 0 H TRP A 13 1.111 1.205 -1.478 1.00 0.00 H new ATOM 0 HA TRP A 13 2.889 1.322 -3.710 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -0.011 1.344 -3.156 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.437 2.337 -4.528 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.709 -1.197 -3.417 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.553 -2.803 -5.439 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.311 2.056 -6.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.675 -2.654 -8.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -0.782 1.248 -9.080 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.297 -1.077 -9.722 1.00 0.00 H new ATOM 232 N ASN A 14 1.769 4.132 -2.434 1.00 0.00 N ATOM 233 CA ASN A 14 1.949 5.579 -2.445 1.00 0.00 C ATOM 234 C ASN A 14 3.426 5.938 -2.323 1.00 0.00 C ATOM 235 O ASN A 14 3.976 6.642 -3.169 1.00 0.00 O ATOM 236 CB ASN A 14 1.160 6.222 -1.303 1.00 0.00 C ATOM 237 CG ASN A 14 -0.250 6.599 -1.716 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.487 7.009 -2.853 1.00 0.00 O ATOM 239 ND2 ASN A 14 -1.194 6.463 -0.792 1.00 0.00 N ATOM 0 H ASN A 14 1.179 3.785 -1.678 1.00 0.00 H new ATOM 0 HA ASN A 14 1.574 5.962 -3.394 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.117 5.531 -0.461 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.685 7.113 -0.958 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.161 6.702 -1.012 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.952 6.119 0.137 1.00 0.00 H new ATOM 246 N LYS A 15 4.064 5.443 -1.267 1.00 0.00 N ATOM 247 CA LYS A 15 5.479 5.707 -1.036 1.00 0.00 C ATOM 248 C LYS A 15 6.322 5.174 -2.189 1.00 0.00 C ATOM 249 O LYS A 15 7.364 5.738 -2.521 1.00 0.00 O ATOM 250 CB LYS A 15 5.930 5.069 0.280 1.00 0.00 C ATOM 251 CG LYS A 15 5.267 5.672 1.507 1.00 0.00 C ATOM 252 CD LYS A 15 5.834 7.045 1.829 1.00 0.00 C ATOM 253 CE LYS A 15 7.001 6.953 2.799 1.00 0.00 C ATOM 254 NZ LYS A 15 8.072 6.049 2.296 1.00 0.00 N ATOM 0 H LYS A 15 3.623 4.857 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 15 5.619 6.786 -0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.715 4.001 0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.011 5.174 0.373 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.193 5.751 1.339 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.409 5.009 2.361 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.162 7.529 0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.052 7.671 2.258 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.414 7.948 2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.644 6.591 3.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.904 6.118 2.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.725 5.069 2.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.337 6.328 1.330 1.00 0.00 H new ATOM 268 N TRP A 16 5.861 4.086 -2.797 1.00 0.00 N ATOM 269 CA TRP A 16 6.572 3.479 -3.916 1.00 0.00 C ATOM 270 C TRP A 16 6.557 4.404 -5.128 1.00 0.00 C ATOM 271 O TRP A 16 7.542 4.500 -5.861 1.00 0.00 O ATOM 272 CB TRP A 16 5.945 2.130 -4.276 1.00 0.00 C ATOM 273 CG TRP A 16 6.715 0.958 -3.749 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.083 -0.160 -4.441 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.211 0.787 -2.416 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.777 -1.015 -3.620 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.870 -0.456 -2.372 1.00 0.00 C ATOM 278 CE3 TRP A 16 7.164 1.565 -1.256 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.475 -0.938 -1.214 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.765 1.086 -0.107 1.00 0.00 C ATOM 281 CH2 TRP A 16 8.413 -0.156 -0.094 1.00 0.00 C ATOM 0 H TRP A 16 5.000 3.607 -2.534 1.00 0.00 H new ATOM 0 HA TRP A 16 7.607 3.317 -3.616 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.929 2.094 -3.884 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.872 2.049 -5.361 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.861 -0.345 -5.482 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.161 -1.919 -3.895 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.667 2.524 -1.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.975 -1.895 -1.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.735 1.679 0.795 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.873 -0.503 0.819 1.00 0.00 H new ATOM 292 N ALA A 17 5.434 5.084 -5.332 1.00 0.00 N ATOM 293 CA ALA A 17 5.292 6.003 -6.454 1.00 0.00 C ATOM 294 C ALA A 17 6.239 7.187 -6.310 1.00 0.00 C ATOM 295 O ALA A 17 6.755 7.707 -7.300 1.00 0.00 O ATOM 296 CB ALA A 17 3.851 6.481 -6.566 1.00 0.00 C ATOM 0 H ALA A 17 4.610 5.016 -4.735 1.00 0.00 H new ATOM 0 HA ALA A 17 5.555 5.470 -7.368 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.760 7.167 -7.408 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.195 5.625 -6.722 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.565 6.994 -5.648 1.00 0.00 H new ATOM 302 N LEU A 18 6.472 7.603 -5.070 1.00 0.00 N ATOM 303 CA LEU A 18 7.370 8.719 -4.797 1.00 0.00 C ATOM 304 C LEU A 18 8.814 8.290 -5.013 1.00 0.00 C ATOM 305 O LEU A 18 9.614 9.022 -5.595 1.00 0.00 O ATOM 306 CB LEU A 18 7.188 9.230 -3.362 1.00 0.00 C ATOM 307 CG LEU A 18 5.811 8.982 -2.744 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.695 9.685 -1.400 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.709 9.445 -3.686 1.00 0.00 C ATOM 0 H LEU A 18 6.052 7.185 -4.239 1.00 0.00 H new ATOM 0 HA LEU A 18 7.127 9.529 -5.485 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.941 8.760 -2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.385 10.302 -3.349 1.00 0.00 H new ATOM 0 HG LEU A 18 5.696 7.910 -2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.709 9.497 -0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.460 9.305 -0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.833 10.757 -1.537 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.737 9.260 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.821 10.512 -3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.778 8.896 -4.625 1.00 0.00 H new ATOM 321 N SER A 19 9.133 7.091 -4.542 1.00 0.00 N ATOM 322 CA SER A 19 10.477 6.545 -4.682 1.00 0.00 C ATOM 323 C SER A 19 10.772 6.194 -6.137 1.00 0.00 C ATOM 324 O SER A 19 11.922 6.233 -6.573 1.00 0.00 O ATOM 325 CB SER A 19 10.640 5.304 -3.803 1.00 0.00 C ATOM 326 OG SER A 19 11.987 5.140 -3.394 1.00 0.00 O ATOM 0 H SER A 19 8.478 6.477 -4.059 1.00 0.00 H new ATOM 0 HA SER A 19 11.187 7.306 -4.359 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.999 5.389 -2.926 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.314 4.421 -4.352 1.00 0.00 H new ATOM 0 HG SER A 19 12.063 4.341 -2.832 1.00 0.00 H new ATOM 332 N ARG A 20 9.726 5.851 -6.885 1.00 0.00 N ATOM 333 CA ARG A 20 9.879 5.494 -8.291 1.00 0.00 C ATOM 334 C ARG A 20 10.376 6.686 -9.103 1.00 0.00 C ATOM 335 O ARG A 20 9.771 7.757 -9.090 1.00 0.00 O ATOM 336 CB ARG A 20 8.550 4.988 -8.859 1.00 0.00 C ATOM 337 CG ARG A 20 8.672 3.672 -9.611 1.00 0.00 C ATOM 338 CD ARG A 20 7.789 3.650 -10.849 1.00 0.00 C ATOM 339 NE ARG A 20 6.623 2.786 -10.673 1.00 0.00 N ATOM 340 CZ ARG A 20 5.901 2.301 -11.681 1.00 0.00 C ATOM 341 NH1 ARG A 20 6.219 2.594 -12.936 1.00 0.00 N ATOM 342 NH2 ARG A 20 4.858 1.521 -11.433 1.00 0.00 N ATOM 0 H ARG A 20 8.766 5.813 -6.541 1.00 0.00 H new ATOM 0 HA ARG A 20 10.620 4.697 -8.360 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.838 4.866 -8.042 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.140 5.743 -9.529 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.711 3.513 -9.901 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.396 2.849 -8.952 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.459 4.663 -11.077 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.371 3.305 -11.704 1.00 0.00 H new ATOM 0 HE ARG A 20 6.346 2.540 -9.722 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.020 3.194 -13.132 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.662 2.219 -13.704 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.609 1.293 -10.470 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.304 1.149 -12.205 1.00 0.00 H new HETATM 356 N NH2 A 21 11.482 6.495 -9.812 1.00 0.00 N TER 359 NH2 A 21