USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot -130:sc= -0.0874 USER MOD Single : A 4 GLN : amide:sc= -0.574 X(o=-0.57,f=-0.61) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 2:sc= 0.198 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0.645 K(o=0.64,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.064 21.096 26.366 1.00 0.00 N ATOM 2 CA GLY A 1 21.038 21.015 25.297 1.00 0.00 C ATOM 3 C GLY A 1 21.482 22.308 24.628 1.00 0.00 C ATOM 4 O GLY A 1 20.973 23.376 24.962 1.00 0.00 O ATOM 0 H2 GLY A 1 19.860 20.141 26.723 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.926 20.523 25.693 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.630 20.363 24.524 1.00 0.00 H new ATOM 8 N LEU A 2 22.494 22.236 23.759 1.00 0.00 N ATOM 9 CA LEU A 2 23.142 23.316 23.043 1.00 0.00 C ATOM 10 C LEU A 2 23.600 23.051 21.616 1.00 0.00 C ATOM 11 O LEU A 2 24.098 23.929 20.914 1.00 0.00 O ATOM 12 CB LEU A 2 24.320 23.818 23.873 1.00 0.00 C ATOM 13 CG LEU A 2 25.333 22.716 24.167 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.728 23.283 23.920 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.129 22.215 25.595 1.00 0.00 C ATOM 0 H LEU A 2 22.911 21.335 23.524 1.00 0.00 H new ATOM 0 HA LEU A 2 22.355 24.059 22.917 1.00 0.00 H new ATOM 0 HB2 LEU A 2 24.815 24.631 23.342 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.951 24.229 24.813 1.00 0.00 H new ATOM 0 HG LEU A 2 25.202 21.854 23.513 1.00 0.00 H new ATOM 0 HD11 LEU A 2 27.474 22.515 24.123 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.811 23.605 22.882 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.896 24.135 24.578 1.00 0.00 H new ATOM 0 HD21 LEU A 2 25.851 21.427 25.811 1.00 0.00 H new ATOM 0 HD22 LEU A 2 25.272 23.039 26.294 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.118 21.821 25.701 1.00 0.00 H new ATOM 27 N SER A 3 23.590 21.780 21.207 1.00 0.00 N ATOM 28 CA SER A 3 24.245 21.215 20.045 1.00 0.00 C ATOM 29 C SER A 3 23.209 20.705 19.052 1.00 0.00 C ATOM 30 O SER A 3 22.003 20.795 19.273 1.00 0.00 O ATOM 31 CB SER A 3 25.144 20.126 20.622 1.00 0.00 C ATOM 32 OG SER A 3 26.124 20.638 21.497 1.00 0.00 O ATOM 0 H SER A 3 23.079 21.069 21.729 1.00 0.00 H new ATOM 0 HA SER A 3 24.835 21.930 19.471 1.00 0.00 H new ATOM 0 HB2 SER A 3 24.531 19.399 21.155 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.633 19.594 19.806 1.00 0.00 H new ATOM 0 HG SER A 3 27.003 20.285 21.246 1.00 0.00 H new ATOM 38 N GLN A 4 23.674 20.047 17.989 1.00 0.00 N ATOM 39 CA GLN A 4 22.966 19.158 17.089 1.00 0.00 C ATOM 40 C GLN A 4 23.309 17.713 17.421 1.00 0.00 C ATOM 41 O GLN A 4 24.499 17.453 17.586 1.00 0.00 O ATOM 42 CB GLN A 4 23.447 19.575 15.702 1.00 0.00 C ATOM 43 CG GLN A 4 22.920 20.945 15.286 1.00 0.00 C ATOM 44 CD GLN A 4 23.670 22.145 15.848 1.00 0.00 C ATOM 45 OE1 GLN A 4 23.156 22.866 16.700 1.00 0.00 O ATOM 46 NE2 GLN A 4 24.937 22.289 15.454 1.00 0.00 N ATOM 0 H GLN A 4 24.653 20.138 17.717 1.00 0.00 H new ATOM 0 HA GLN A 4 21.881 19.225 17.163 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.537 19.590 15.689 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.129 18.830 14.972 1.00 0.00 H new ATOM 0 HG2 GLN A 4 22.940 21.005 14.198 1.00 0.00 H new ATOM 0 HG3 GLN A 4 21.876 21.019 15.590 1.00 0.00 H new ATOM 0 HE21 GLN A 4 25.324 21.668 14.743 1.00 0.00 H new ATOM 0 HE22 GLN A 4 25.519 23.020 15.864 1.00 0.00 H new ATOM 55 N GLY A 5 22.345 16.792 17.482 1.00 0.00 N ATOM 56 CA GLY A 5 22.498 15.562 18.233 1.00 0.00 C ATOM 57 C GLY A 5 21.185 14.794 18.157 1.00 0.00 C ATOM 58 O GLY A 5 20.363 14.987 17.265 1.00 0.00 O ATOM 0 H GLY A 5 21.444 16.885 17.012 1.00 0.00 H new ATOM 0 HA2 GLY A 5 23.312 14.965 17.823 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.753 15.779 19.270 1.00 0.00 H new ATOM 62 N VAL A 6 20.970 13.888 19.114 1.00 0.00 N ATOM 63 CA VAL A 6 19.915 12.896 19.060 1.00 0.00 C ATOM 64 C VAL A 6 19.099 12.870 20.345 1.00 0.00 C ATOM 65 O VAL A 6 18.098 12.167 20.457 1.00 0.00 O ATOM 66 CB VAL A 6 20.428 11.534 18.602 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.991 10.660 19.718 1.00 0.00 C ATOM 68 CG2 VAL A 6 19.417 10.614 17.922 1.00 0.00 C ATOM 0 H VAL A 6 21.539 13.830 19.959 1.00 0.00 H new ATOM 0 HA VAL A 6 19.210 13.196 18.285 1.00 0.00 H new ATOM 0 HB VAL A 6 21.185 11.875 17.896 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.332 9.712 19.301 1.00 0.00 H new ATOM 0 HG12 VAL A 6 21.830 11.170 20.192 1.00 0.00 H new ATOM 0 HG13 VAL A 6 20.215 10.472 20.460 1.00 0.00 H new ATOM 0 HG21 VAL A 6 19.905 9.679 17.645 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.596 10.405 18.608 1.00 0.00 H new ATOM 0 HG23 VAL A 6 19.028 11.100 17.027 1.00 0.00 H new ATOM 78 N GLU A 7 19.355 13.674 21.380 1.00 0.00 N ATOM 79 CA GLU A 7 18.391 13.892 22.439 1.00 0.00 C ATOM 80 C GLU A 7 18.088 15.379 22.314 1.00 0.00 C ATOM 81 O GLU A 7 18.963 16.201 22.574 1.00 0.00 O ATOM 82 CB GLU A 7 18.954 13.492 23.798 1.00 0.00 C ATOM 83 CG GLU A 7 17.943 13.689 24.924 1.00 0.00 C ATOM 84 CD GLU A 7 16.717 12.788 24.876 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.899 11.580 24.613 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 15.583 13.308 24.953 1.00 0.00 O ATOM 0 H GLU A 7 20.230 14.184 21.499 1.00 0.00 H new ATOM 0 HA GLU A 7 17.490 13.284 22.355 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.262 12.447 23.768 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.847 14.082 24.007 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.451 13.530 25.875 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.609 14.727 24.910 1.00 0.00 H new ATOM 93 N PRO A 8 16.934 15.851 21.836 1.00 0.00 N ATOM 94 CA PRO A 8 16.542 17.243 21.919 1.00 0.00 C ATOM 95 C PRO A 8 16.323 17.659 23.366 1.00 0.00 C ATOM 96 O PRO A 8 15.778 17.007 24.255 1.00 0.00 O ATOM 97 CB PRO A 8 15.312 17.485 21.049 1.00 0.00 C ATOM 98 CG PRO A 8 14.774 16.086 20.762 1.00 0.00 C ATOM 99 CD PRO A 8 15.947 15.150 21.041 1.00 0.00 C ATOM 0 HA PRO A 8 17.347 17.870 21.536 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.573 18.097 21.566 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.572 18.008 20.129 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.921 15.852 21.400 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.434 15.997 19.730 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.601 14.261 21.569 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.390 14.812 20.104 1.00 0.00 H new ATOM 107 N ASP A 9 16.746 18.909 23.563 1.00 0.00 N ATOM 108 CA ASP A 9 16.931 19.441 24.898 1.00 0.00 C ATOM 109 C ASP A 9 16.021 20.646 25.095 1.00 0.00 C ATOM 110 O ASP A 9 14.846 20.477 25.414 1.00 0.00 O ATOM 111 CB ASP A 9 18.402 19.763 25.148 1.00 0.00 C ATOM 112 CG ASP A 9 18.889 20.463 26.408 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.377 20.083 27.483 1.00 0.00 O ATOM 0 H ASP A 9 16.964 19.564 22.812 1.00 0.00 H new ATOM 0 HA ASP A 9 16.650 18.692 25.639 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.941 18.817 25.090 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.734 20.371 24.307 1.00 0.00 H new ATOM 118 N ILE A 10 16.497 21.871 24.863 1.00 0.00 N ATOM 119 CA ILE A 10 15.830 23.157 24.919 1.00 0.00 C ATOM 120 C ILE A 10 15.862 23.812 23.545 1.00 0.00 C ATOM 121 O ILE A 10 16.856 23.697 22.832 1.00 0.00 O ATOM 122 CB ILE A 10 16.486 23.951 26.045 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.937 24.311 25.744 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.157 23.312 27.391 1.00 0.00 C ATOM 125 CD1 ILE A 10 18.606 25.103 26.863 1.00 0.00 C ATOM 0 H ILE A 10 17.476 21.990 24.601 1.00 0.00 H new ATOM 0 HA ILE A 10 14.769 23.083 25.156 1.00 0.00 H new ATOM 0 HB ILE A 10 16.052 24.948 26.120 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.502 23.396 25.568 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.976 24.892 24.823 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.628 23.884 28.190 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.077 23.307 27.537 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.530 22.288 27.409 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.636 25.327 26.585 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.063 26.034 27.024 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.597 24.515 27.781 1.00 0.00 H new ATOM 137 N GLY A 11 14.875 24.686 23.335 1.00 0.00 N ATOM 138 CA GLY A 11 14.637 25.467 22.138 1.00 0.00 C ATOM 139 C GLY A 11 14.768 24.638 20.870 1.00 0.00 C ATOM 140 O GLY A 11 13.858 23.897 20.502 1.00 0.00 O ATOM 0 H GLY A 11 14.176 24.873 24.054 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.638 25.901 22.183 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.344 26.296 22.102 1.00 0.00 H new ATOM 144 N GLN A 12 15.809 24.903 20.076 1.00 0.00 N ATOM 145 CA GLN A 12 16.070 24.248 18.810 1.00 0.00 C ATOM 146 C GLN A 12 17.065 23.098 18.857 1.00 0.00 C ATOM 147 O GLN A 12 17.463 22.470 17.878 1.00 0.00 O ATOM 148 CB GLN A 12 16.735 25.294 17.920 1.00 0.00 C ATOM 149 CG GLN A 12 16.121 26.690 17.876 1.00 0.00 C ATOM 150 CD GLN A 12 14.650 26.672 17.486 1.00 0.00 C ATOM 151 OE1 GLN A 12 14.294 26.165 16.424 1.00 0.00 O ATOM 152 NE2 GLN A 12 13.768 27.258 18.298 1.00 0.00 N ATOM 0 H GLN A 12 16.511 25.604 20.313 1.00 0.00 H new ATOM 0 HA GLN A 12 15.114 23.847 18.472 1.00 0.00 H new ATOM 0 HB2 GLN A 12 17.772 25.395 18.241 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.752 24.904 16.902 1.00 0.00 H new ATOM 0 HG2 GLN A 12 16.228 27.161 18.853 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.674 27.304 17.165 1.00 0.00 H new ATOM 0 HE21 GLN A 12 14.080 27.674 19.175 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.781 27.290 18.041 1.00 0.00 H new ATOM 161 N THR A 13 17.628 22.811 20.033 1.00 0.00 N ATOM 162 CA THR A 13 18.917 22.147 20.069 1.00 0.00 C ATOM 163 C THR A 13 18.864 20.922 20.969 1.00 0.00 C ATOM 164 O THR A 13 17.874 20.607 21.626 1.00 0.00 O ATOM 165 CB THR A 13 20.016 23.085 20.561 1.00 0.00 C ATOM 166 OG1 THR A 13 19.638 23.780 21.729 1.00 0.00 O ATOM 167 CG2 THR A 13 20.297 24.104 19.461 1.00 0.00 C ATOM 0 H THR A 13 17.220 23.023 20.944 1.00 0.00 H new ATOM 0 HA THR A 13 19.150 21.841 19.049 1.00 0.00 H new ATOM 0 HB THR A 13 20.896 22.487 20.797 1.00 0.00 H new ATOM 0 HG1 THR A 13 18.741 23.497 22.002 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.080 24.787 19.789 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.622 23.585 18.559 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.389 24.669 19.248 1.00 0.00 H new ATOM 175 N TYR A 14 19.985 20.199 21.019 1.00 0.00 N ATOM 176 CA TYR A 14 20.095 18.857 21.552 1.00 0.00 C ATOM 177 C TYR A 14 21.204 18.715 22.585 1.00 0.00 C ATOM 178 O TYR A 14 22.138 19.513 22.644 1.00 0.00 O ATOM 179 CB TYR A 14 20.349 17.857 20.428 1.00 0.00 C ATOM 180 CG TYR A 14 19.228 17.808 19.417 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.025 18.903 18.568 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.516 16.620 19.212 1.00 0.00 C ATOM 183 CE1 TYR A 14 17.958 18.923 17.662 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.418 16.616 18.345 1.00 0.00 C ATOM 185 CZ TYR A 14 17.103 17.803 17.654 1.00 0.00 C ATOM 186 OH TYR A 14 15.936 17.867 16.953 1.00 0.00 O ATOM 0 H TYR A 14 20.875 20.557 20.672 1.00 0.00 H new ATOM 0 HA TYR A 14 19.146 18.651 22.046 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.278 18.118 19.920 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.488 16.865 20.857 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.701 19.744 18.613 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.812 15.714 19.719 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.797 19.760 16.999 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.825 15.724 18.208 1.00 0.00 H new ATOM 0 HH TYR A 14 15.454 17.018 17.041 1.00 0.00 H new ATOM 196 N PHE A 15 21.319 17.565 23.254 1.00 0.00 N ATOM 197 CA PHE A 15 22.442 17.212 24.098 1.00 0.00 C ATOM 198 C PHE A 15 23.770 17.348 23.368 1.00 0.00 C ATOM 199 O PHE A 15 23.820 17.027 22.183 1.00 0.00 O ATOM 200 CB PHE A 15 22.278 15.834 24.733 1.00 0.00 C ATOM 201 CG PHE A 15 21.345 15.928 25.916 1.00 0.00 C ATOM 202 CD1 PHE A 15 19.999 16.303 25.830 1.00 0.00 C ATOM 203 CD2 PHE A 15 21.947 15.889 27.179 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.224 16.466 26.985 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.181 16.052 28.340 1.00 0.00 C ATOM 206 CZ PHE A 15 19.804 16.287 28.248 1.00 0.00 C ATOM 0 H PHE A 15 20.606 16.837 23.216 1.00 0.00 H new ATOM 0 HA PHE A 15 22.455 17.933 24.916 1.00 0.00 H new ATOM 0 HB2 PHE A 15 21.883 15.130 24.001 1.00 0.00 H new ATOM 0 HB3 PHE A 15 23.248 15.452 25.052 1.00 0.00 H new ATOM 0 HD1 PHE A 15 19.553 16.469 24.861 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.012 15.732 27.259 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.180 16.730 26.902 1.00 0.00 H new ATOM 0 HE2 PHE A 15 21.654 15.996 29.309 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.196 16.330 29.140 1.00 0.00 H new ATOM 216 N GLU A 16 24.813 17.828 24.048 1.00 0.00 N ATOM 217 CA GLU A 16 26.177 17.932 23.570 1.00 0.00 C ATOM 218 C GLU A 16 26.870 16.681 23.048 1.00 0.00 C ATOM 219 O GLU A 16 27.596 15.996 23.765 1.00 0.00 O ATOM 220 CB GLU A 16 27.011 18.875 24.432 1.00 0.00 C ATOM 221 CG GLU A 16 28.402 19.125 23.857 1.00 0.00 C ATOM 222 CD GLU A 16 29.098 20.312 24.509 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.280 20.369 25.744 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.619 21.189 23.788 1.00 0.00 O1- ATOM 0 H GLU A 16 24.713 18.173 25.003 1.00 0.00 H new ATOM 0 HA GLU A 16 26.071 18.416 22.599 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.488 19.826 24.533 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.107 18.456 25.434 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.013 18.232 23.990 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.322 19.299 22.784 1.00 0.00 H new ATOM 231 N GLU A 17 26.753 16.429 21.742 1.00 0.00 N ATOM 232 CA GLU A 17 27.561 15.472 21.014 1.00 0.00 C ATOM 233 C GLU A 17 29.046 15.806 20.969 1.00 0.00 C ATOM 234 O GLU A 17 29.855 14.904 20.770 1.00 0.00 O ATOM 235 CB GLU A 17 26.948 15.395 19.620 1.00 0.00 C ATOM 236 CG GLU A 17 27.589 14.407 18.649 1.00 0.00 C ATOM 237 CD GLU A 17 27.777 13.028 19.265 1.00 0.00 C ATOM 238 OE1 GLU A 17 27.051 12.593 20.186 1.00 0.00 O ATOM 239 OE2 GLU A 17 28.559 12.211 18.733 1.00 0.00 O1- ATOM 0 H GLU A 17 26.070 16.904 21.152 1.00 0.00 H new ATOM 0 HA GLU A 17 27.543 14.510 21.526 1.00 0.00 H new ATOM 0 HB2 GLU A 17 25.894 15.136 19.724 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.990 16.388 19.173 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.967 14.322 17.758 1.00 0.00 H new ATOM 0 HG3 GLU A 17 28.556 14.793 18.327 1.00 0.00 H new ATOM 246 N SER A 18 29.458 17.062 21.154 1.00 0.00 N ATOM 247 CA SER A 18 30.831 17.490 21.332 1.00 0.00 C ATOM 248 C SER A 18 31.405 17.003 22.655 1.00 0.00 C ATOM 249 O SER A 18 31.543 17.781 23.597 1.00 0.00 O ATOM 250 CB SER A 18 30.869 19.002 21.123 1.00 0.00 C ATOM 251 OG SER A 18 30.791 19.378 19.766 1.00 0.00 O ATOM 0 H SER A 18 28.802 17.842 21.184 1.00 0.00 H new ATOM 0 HA SER A 18 31.492 17.036 20.594 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.042 19.458 21.668 1.00 0.00 H new ATOM 0 HB3 SER A 18 31.790 19.398 21.551 1.00 0.00 H new ATOM 0 HG SER A 18 30.818 20.355 19.695 1.00 0.00 H new ATOM 257 N ARG A 19 31.795 15.728 22.691 1.00 0.00 N ATOM 258 CA ARG A 19 32.378 15.065 23.840 1.00 0.00 C ATOM 259 C ARG A 19 33.892 15.180 23.742 1.00 0.00 C ATOM 260 O ARG A 19 34.521 14.126 23.665 1.00 0.00 O ATOM 261 CB ARG A 19 31.888 13.621 23.911 1.00 0.00 C ATOM 262 CG ARG A 19 32.351 13.000 25.225 1.00 0.00 C ATOM 263 CD ARG A 19 31.587 11.697 25.446 1.00 0.00 C ATOM 264 NE ARG A 19 31.967 11.004 26.677 1.00 0.00 N ATOM 265 CZ ARG A 19 31.214 10.164 27.400 1.00 0.00 C ATOM 266 NH1 ARG A 19 29.957 9.845 27.064 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 31.704 9.566 28.495 1.00 0.00 N ATOM 0 H ARG A 19 31.706 15.111 21.884 1.00 0.00 H new ATOM 0 HA ARG A 19 32.066 15.539 24.771 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.801 13.589 23.843 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.277 13.050 23.068 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.424 12.809 25.195 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.172 13.688 26.052 1.00 0.00 H new ATOM 0 HD2 ARG A 19 30.518 11.911 25.473 1.00 0.00 H new ATOM 0 HD3 ARG A 19 31.758 11.035 24.597 1.00 0.00 H new ATOM 0 HE ARG A 19 32.910 11.180 27.023 1.00 0.00 H new ATOM 0 HH11 ARG A 19 29.535 10.247 26.227 1.00 0.00 H new ATOM 0 HH12 ARG A 19 29.422 9.200 27.646 1.00 0.00 H new ATOM 0 HH21 ARG A 19 32.664 9.748 28.789 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.117 8.929 29.034 1.00 0.00 H new ATOM 281 N ILE A 20 34.414 16.409 23.752 1.00 0.00 N ATOM 282 CA ILE A 20 35.816 16.766 23.675 1.00 0.00 C ATOM 283 C ILE A 20 36.536 16.098 24.837 1.00 0.00 C ATOM 284 O ILE A 20 36.406 16.560 25.967 1.00 0.00 O ATOM 285 CB ILE A 20 36.028 18.276 23.619 1.00 0.00 C ATOM 286 CG1 ILE A 20 35.225 18.946 22.508 1.00 0.00 C ATOM 287 CG2 ILE A 20 37.507 18.543 23.359 1.00 0.00 C ATOM 288 CD1 ILE A 20 34.413 20.135 23.016 1.00 0.00 C ATOM 0 H ILE A 20 33.817 17.234 23.819 1.00 0.00 H new ATOM 0 HA ILE A 20 36.242 16.402 22.740 1.00 0.00 H new ATOM 0 HB ILE A 20 35.692 18.690 24.570 1.00 0.00 H new ATOM 0 HG12 ILE A 20 35.904 19.281 21.724 1.00 0.00 H new ATOM 0 HG13 ILE A 20 34.553 18.216 22.058 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.680 19.618 23.315 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.102 18.112 24.164 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.797 18.090 22.411 1.00 0.00 H new ATOM 0 HD11 ILE A 20 33.859 20.578 22.188 1.00 0.00 H new ATOM 0 HD12 ILE A 20 33.714 19.798 23.781 1.00 0.00 H new ATOM 0 HD13 ILE A 20 35.086 20.880 23.442 1.00 0.00 H new ATOM 300 N ASN A 21 37.289 15.045 24.505 1.00 0.00 N ATOM 301 CA ASN A 21 37.751 14.031 25.432 1.00 0.00 C ATOM 302 C ASN A 21 39.256 13.874 25.280 1.00 0.00 C ATOM 303 O ASN A 21 39.692 13.297 24.287 1.00 0.00 O ATOM 304 CB ASN A 21 37.058 12.701 25.150 1.00 0.00 C ATOM 305 CG ASN A 21 37.743 11.633 25.991 1.00 0.00 C ATOM 306 OD1 ASN A 21 37.563 11.587 27.206 1.00 0.00 O ATOM 307 ND2 ASN A 21 38.373 10.658 25.331 1.00 0.00 N ATOM 0 H ASN A 21 37.599 14.878 23.548 1.00 0.00 H new ATOM 0 HA ASN A 21 37.512 14.335 26.451 1.00 0.00 H new ATOM 0 HB2 ASN A 21 35.998 12.762 25.399 1.00 0.00 H new ATOM 0 HB3 ASN A 21 37.123 12.453 24.091 1.00 0.00 H new ATOM 0 HD21 ASN A 21 38.722 9.843 25.836 1.00 0.00 H new ATOM 0 HD22 ASN A 21 38.505 10.728 24.322 1.00 0.00 H new ATOM 314 N GLN A 22 40.104 14.355 26.192 1.00 0.00 N ATOM 315 CA GLN A 22 41.425 13.797 26.398 1.00 0.00 C ATOM 316 C GLN A 22 41.805 13.565 27.854 1.00 0.00 C ATOM 317 O GLN A 22 41.388 14.313 28.735 1.00 0.00 O ATOM 318 CB GLN A 22 42.419 14.665 25.631 1.00 0.00 C ATOM 319 CG GLN A 22 43.851 14.138 25.584 1.00 0.00 C ATOM 320 CD GLN A 22 44.759 15.029 26.419 1.00 0.00 C ATOM 321 OE1 GLN A 22 45.021 16.182 26.085 1.00 0.00 O ATOM 322 NE2 GLN A 22 45.176 14.555 27.596 1.00 0.00 N ATOM 0 H GLN A 22 39.886 15.142 26.804 1.00 0.00 H new ATOM 0 HA GLN A 22 41.439 12.781 26.003 1.00 0.00 H new ATOM 0 HB2 GLN A 22 42.060 14.782 24.609 1.00 0.00 H new ATOM 0 HB3 GLN A 22 42.430 15.658 26.080 1.00 0.00 H new ATOM 0 HG2 GLN A 22 43.884 13.116 25.961 1.00 0.00 H new ATOM 0 HG3 GLN A 22 44.203 14.109 24.553 1.00 0.00 H new ATOM 0 HE21 GLN A 22 44.955 13.597 27.867 1.00 0.00 H new ATOM 0 HE22 GLN A 22 45.715 15.151 28.224 1.00 0.00 H new ATOM 331 N ASP A 23 42.606 12.516 28.056 1.00 0.00 N ATOM 332 CA ASP A 23 42.979 11.958 29.340 1.00 0.00 C ATOM 333 C ASP A 23 44.479 11.762 29.504 1.00 0.00 C ATOM 334 O ASP A 23 45.144 11.779 28.447 1.00 0.00 O ATOM 335 CB ASP A 23 42.130 10.723 29.627 1.00 0.00 C ATOM 336 CG ASP A 23 42.309 10.000 30.954 1.00 0.00 C ATOM 337 OD1 ASP A 23 43.230 9.161 31.063 1.00 0.00 O1- ATOM 338 OD2 ASP A 23 41.503 10.245 31.877 1.00 0.00 O ATOM 339 OXT ASP A 23 44.957 11.776 30.660 1.00 0.00 O ATOM 0 H ASP A 23 43.031 12.011 27.278 1.00 0.00 H new ATOM 0 HA ASP A 23 42.752 12.687 30.118 1.00 0.00 H new ATOM 0 HB2 ASP A 23 41.083 11.018 29.551 1.00 0.00 H new ATOM 0 HB3 ASP A 23 42.317 10.002 28.831 1.00 0.00 H new TER 344 ASP A 23