USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 150 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 H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 4 GLN : amide:sc= 1.81 K(o=3,f=-6.8!) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.119 K(o=3,f=0.23!) USER MOD Set 1.3: A 18 SER OG : rot 89:sc= 1.31 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.808 (180deg=-0.808) USER MOD Single : A 3 SER OG : rot -74:sc= 0.837 USER MOD Single : A 13 THR OG1 : rot 49:sc= 1.26 USER MOD Single : A 14 TYR OH : rot 139:sc= 0.706 USER MOD Single : A 21 ASN : amide:sc= 1.4 K(o=1.4,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.642 -0.280 0.470 1.00 0.00 N ATOM 2 CA GLY A 1 2.354 0.889 -0.057 1.00 0.00 C ATOM 3 C GLY A 1 3.872 0.842 0.112 1.00 0.00 C ATOM 4 O GLY A 1 4.429 -0.201 0.451 1.00 0.00 O ATOM 0 H3 GLY A 1 0.620 -0.164 0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.123 0.990 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.974 1.782 0.439 1.00 0.00 H new ATOM 8 N LEU A 2 4.537 1.978 -0.128 1.00 0.00 N ATOM 9 CA LEU A 2 5.948 2.306 0.163 1.00 0.00 C ATOM 10 C LEU A 2 7.002 1.579 -0.700 1.00 0.00 C ATOM 11 O LEU A 2 7.906 2.239 -1.214 1.00 0.00 O ATOM 12 CB LEU A 2 6.202 2.169 1.679 1.00 0.00 C ATOM 13 CG LEU A 2 7.579 2.670 2.152 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.768 4.171 1.920 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.727 2.402 3.650 1.00 0.00 C ATOM 0 H LEU A 2 4.064 2.766 -0.571 1.00 0.00 H new ATOM 0 HA LEU A 2 6.091 3.344 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.428 2.719 2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.098 1.120 1.957 1.00 0.00 H new ATOM 0 HG LEU A 2 8.330 2.135 1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.755 4.472 2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.680 4.389 0.856 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.004 4.723 2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.701 2.755 3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.941 2.928 4.193 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.644 1.332 3.838 1.00 0.00 H new ATOM 27 N SER A 3 6.858 0.263 -0.869 1.00 0.00 N ATOM 28 CA SER A 3 7.512 -0.710 -1.772 1.00 0.00 C ATOM 29 C SER A 3 7.660 -2.094 -1.129 1.00 0.00 C ATOM 30 O SER A 3 8.021 -2.173 0.047 1.00 0.00 O ATOM 31 CB SER A 3 8.808 -0.251 -2.458 1.00 0.00 C ATOM 32 OG SER A 3 9.748 0.262 -1.537 1.00 0.00 O ATOM 0 H SER A 3 6.176 -0.226 -0.289 1.00 0.00 H new ATOM 0 HA SER A 3 6.806 -0.786 -2.599 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.249 -1.091 -2.995 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.574 0.513 -3.199 1.00 0.00 H new ATOM 0 HG SER A 3 9.458 1.147 -1.232 1.00 0.00 H new ATOM 38 N GLN A 4 7.343 -3.164 -1.885 1.00 0.00 N ATOM 39 CA GLN A 4 7.325 -4.604 -1.527 1.00 0.00 C ATOM 40 C GLN A 4 6.539 -5.561 -2.461 1.00 0.00 C ATOM 41 O GLN A 4 6.661 -6.771 -2.254 1.00 0.00 O ATOM 42 CB GLN A 4 6.796 -4.817 -0.088 1.00 0.00 C ATOM 43 CG GLN A 4 7.927 -5.061 0.922 1.00 0.00 C ATOM 44 CD GLN A 4 7.486 -4.656 2.317 1.00 0.00 C ATOM 45 OE1 GLN A 4 7.150 -5.484 3.152 1.00 0.00 O ATOM 46 NE2 GLN A 4 7.438 -3.376 2.598 1.00 0.00 N ATOM 0 H GLN A 4 7.065 -3.033 -2.858 1.00 0.00 H new ATOM 0 HA GLN A 4 8.375 -4.875 -1.635 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.222 -3.943 0.218 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.113 -5.667 -0.077 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.210 -6.114 0.914 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.810 -4.492 0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.719 -2.689 1.898 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.119 -3.067 3.516 1.00 0.00 H new ATOM 55 N GLY A 5 5.732 -5.113 -3.434 1.00 0.00 N ATOM 56 CA GLY A 5 4.667 -5.978 -3.980 1.00 0.00 C ATOM 57 C GLY A 5 4.027 -5.564 -5.311 1.00 0.00 C ATOM 58 O GLY A 5 4.512 -4.686 -6.014 1.00 0.00 O ATOM 0 H GLY A 5 5.789 -4.184 -3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.078 -6.980 -4.103 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.875 -6.047 -3.234 1.00 0.00 H new ATOM 62 N VAL A 6 2.967 -6.293 -5.689 1.00 0.00 N ATOM 63 CA VAL A 6 2.209 -6.131 -6.951 1.00 0.00 C ATOM 64 C VAL A 6 0.699 -6.433 -6.785 1.00 0.00 C ATOM 65 O VAL A 6 0.006 -6.687 -7.766 1.00 0.00 O ATOM 66 CB VAL A 6 2.803 -6.993 -8.104 1.00 0.00 C ATOM 67 CG1 VAL A 6 2.616 -6.292 -9.459 1.00 0.00 C ATOM 68 CG2 VAL A 6 4.305 -7.315 -8.007 1.00 0.00 C ATOM 0 H VAL A 6 2.595 -7.042 -5.106 1.00 0.00 H new ATOM 0 HA VAL A 6 2.309 -5.079 -7.219 1.00 0.00 H new ATOM 0 HB VAL A 6 2.251 -7.928 -8.013 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.038 -6.911 -10.250 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.553 -6.139 -9.646 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.124 -5.328 -9.443 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.604 -7.919 -8.864 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.876 -6.387 -8.001 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.500 -7.867 -7.088 1.00 0.00 H new ATOM 78 N GLU A 7 0.180 -6.466 -5.551 1.00 0.00 N ATOM 79 CA GLU A 7 -1.233 -6.759 -5.243 1.00 0.00 C ATOM 80 C GLU A 7 -1.813 -5.957 -4.046 1.00 0.00 C ATOM 81 O GLU A 7 -2.815 -5.277 -4.268 1.00 0.00 O ATOM 82 CB GLU A 7 -1.445 -8.288 -5.136 1.00 0.00 C ATOM 83 CG GLU A 7 -2.898 -8.701 -4.858 1.00 0.00 C ATOM 84 CD GLU A 7 -3.026 -10.226 -4.731 1.00 0.00 C ATOM 85 OE1 GLU A 7 -2.552 -10.761 -3.702 1.00 0.00 O ATOM 86 OE2 GLU A 7 -3.598 -10.851 -5.655 1.00 0.00 O ATOM 0 H GLU A 7 0.740 -6.286 -4.718 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.827 -6.396 -6.082 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.117 -8.755 -6.064 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.809 -8.678 -4.341 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.245 -8.226 -3.940 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.541 -8.345 -5.663 1.00 0.00 H new ATOM 93 N PRO A 8 -1.273 -5.989 -2.799 1.00 0.00 N ATOM 94 CA PRO A 8 -2.094 -5.703 -1.616 1.00 0.00 C ATOM 95 C PRO A 8 -1.467 -4.738 -0.578 1.00 0.00 C ATOM 96 O PRO A 8 -0.893 -5.183 0.421 1.00 0.00 O ATOM 97 CB PRO A 8 -2.307 -7.112 -1.038 1.00 0.00 C ATOM 98 CG PRO A 8 -1.012 -7.865 -1.392 1.00 0.00 C ATOM 99 CD PRO A 8 -0.253 -6.907 -2.319 1.00 0.00 C ATOM 0 HA PRO A 8 -3.004 -5.164 -1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.467 -7.080 0.040 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.181 -7.594 -1.476 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.431 -8.097 -0.499 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.226 -8.812 -1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.538 -6.380 -1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.220 -7.442 -3.142 1.00 0.00 H new ATOM 107 N ASP A 9 -1.636 -3.415 -0.735 1.00 0.00 N ATOM 108 CA ASP A 9 -1.454 -2.461 0.385 1.00 0.00 C ATOM 109 C ASP A 9 -2.407 -1.250 0.441 1.00 0.00 C ATOM 110 O ASP A 9 -2.151 -0.320 1.205 1.00 0.00 O ATOM 111 CB ASP A 9 0.025 -2.075 0.584 1.00 0.00 C ATOM 112 CG ASP A 9 0.509 -0.766 -0.043 1.00 0.00 C ATOM 113 OD1 ASP A 9 0.300 -0.594 -1.256 1.00 0.00 O ATOM 0 H ASP A 9 -1.897 -2.978 -1.619 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.775 -3.038 1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.217 -2.025 1.656 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.639 -2.884 0.188 1.00 0.00 H new ATOM 118 N ILE A 10 -3.493 -1.281 -0.338 1.00 0.00 N ATOM 119 CA ILE A 10 -4.624 -0.345 -0.475 1.00 0.00 C ATOM 120 C ILE A 10 -4.627 0.828 0.526 1.00 0.00 C ATOM 121 O ILE A 10 -5.286 0.799 1.567 1.00 0.00 O ATOM 122 CB ILE A 10 -5.984 -1.095 -0.530 1.00 0.00 C ATOM 123 CG1 ILE A 10 -5.993 -2.317 -1.487 1.00 0.00 C ATOM 124 CG2 ILE A 10 -7.078 -0.122 -1.019 1.00 0.00 C ATOM 125 CD1 ILE A 10 -5.585 -3.647 -0.835 1.00 0.00 C ATOM 0 H ILE A 10 -3.619 -2.068 -0.974 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.474 0.142 -1.439 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.165 -1.461 0.481 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.993 -2.425 -1.906 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.319 -2.114 -2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.035 -0.642 -1.060 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.151 0.719 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.821 0.244 -2.013 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.621 -4.443 -1.579 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.572 -3.563 -0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.272 -3.880 -0.022 1.00 0.00 H new ATOM 137 N GLY A 11 -3.909 1.902 0.183 1.00 0.00 N ATOM 138 CA GLY A 11 -3.930 3.187 0.887 1.00 0.00 C ATOM 139 C GLY A 11 -2.866 3.368 1.975 1.00 0.00 C ATOM 140 O GLY A 11 -2.773 4.460 2.530 1.00 0.00 O ATOM 0 H GLY A 11 -3.277 1.900 -0.618 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.812 3.984 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.913 3.315 1.341 1.00 0.00 H new ATOM 144 N GLN A 12 -2.049 2.353 2.278 1.00 0.00 N ATOM 145 CA GLN A 12 -0.967 2.437 3.273 1.00 0.00 C ATOM 146 C GLN A 12 0.110 3.477 2.907 1.00 0.00 C ATOM 147 O GLN A 12 0.703 4.083 3.796 1.00 0.00 O ATOM 148 CB GLN A 12 -0.376 1.028 3.468 1.00 0.00 C ATOM 149 CG GLN A 12 0.729 0.921 4.537 1.00 0.00 C ATOM 150 CD GLN A 12 2.143 0.848 3.958 1.00 0.00 C ATOM 151 OE1 GLN A 12 2.480 1.473 2.962 1.00 0.00 O ATOM 152 NE2 GLN A 12 3.011 0.042 4.526 1.00 0.00 N ATOM 0 H GLN A 12 -2.119 1.437 1.835 1.00 0.00 H new ATOM 0 HA GLN A 12 -1.383 2.793 4.215 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.184 0.346 3.734 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.028 0.686 2.515 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.663 1.782 5.202 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.549 0.034 5.145 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.748 -0.487 5.357 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.948 -0.055 4.136 1.00 0.00 H new ATOM 161 N THR A 13 0.337 3.703 1.606 1.00 0.00 N ATOM 162 CA THR A 13 1.173 4.765 0.995 1.00 0.00 C ATOM 163 C THR A 13 1.019 4.735 -0.534 1.00 0.00 C ATOM 164 O THR A 13 0.898 5.782 -1.164 1.00 0.00 O ATOM 165 CB THR A 13 2.660 4.640 1.407 1.00 0.00 C ATOM 166 OG1 THR A 13 2.844 5.152 2.702 1.00 0.00 O ATOM 167 CG2 THR A 13 3.647 5.430 0.551 1.00 0.00 C ATOM 0 H THR A 13 -0.087 3.108 0.894 1.00 0.00 H new ATOM 0 HA THR A 13 0.823 5.727 1.368 1.00 0.00 H new ATOM 0 HB THR A 13 2.863 3.574 1.302 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.168 4.774 3.302 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.659 5.273 0.924 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.585 5.090 -0.483 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.403 6.491 0.600 1.00 0.00 H new ATOM 175 N TYR A 14 0.951 3.530 -1.110 1.00 0.00 N ATOM 176 CA TYR A 14 0.443 3.201 -2.450 1.00 0.00 C ATOM 177 C TYR A 14 -0.763 2.245 -2.268 1.00 0.00 C ATOM 178 O TYR A 14 -1.426 2.331 -1.226 1.00 0.00 O ATOM 179 CB TYR A 14 1.545 2.625 -3.369 1.00 0.00 C ATOM 180 CG TYR A 14 2.968 3.155 -3.256 1.00 0.00 C ATOM 181 CD1 TYR A 14 3.249 4.528 -3.098 1.00 0.00 C ATOM 182 CD2 TYR A 14 4.035 2.246 -3.379 1.00 0.00 C ATOM 183 CE1 TYR A 14 4.584 4.966 -2.969 1.00 0.00 C ATOM 184 CE2 TYR A 14 5.367 2.679 -3.274 1.00 0.00 C ATOM 185 CZ TYR A 14 5.645 4.038 -3.032 1.00 0.00 C ATOM 186 OH TYR A 14 6.924 4.442 -2.819 1.00 0.00 O ATOM 0 H TYR A 14 1.273 2.697 -0.617 1.00 0.00 H new ATOM 0 HA TYR A 14 0.113 4.104 -2.963 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.583 1.549 -3.199 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.222 2.774 -4.399 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.442 5.245 -3.076 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.827 1.201 -3.557 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.794 6.015 -2.822 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.176 1.971 -3.379 1.00 0.00 H new ATOM 0 HH TYR A 14 7.391 3.776 -2.273 1.00 0.00 H new ATOM 196 N PHE A 15 -1.074 1.365 -3.229 1.00 0.00 N ATOM 197 CA PHE A 15 -2.218 0.442 -3.158 1.00 0.00 C ATOM 198 C PHE A 15 -1.893 -1.055 -3.333 1.00 0.00 C ATOM 199 O PHE A 15 -2.733 -1.896 -3.010 1.00 0.00 O ATOM 200 CB PHE A 15 -3.288 0.891 -4.166 1.00 0.00 C ATOM 201 CG PHE A 15 -3.678 2.354 -4.045 1.00 0.00 C ATOM 202 CD1 PHE A 15 -4.658 2.759 -3.119 1.00 0.00 C ATOM 203 CD2 PHE A 15 -3.017 3.321 -4.827 1.00 0.00 C ATOM 204 CE1 PHE A 15 -4.965 4.123 -2.964 1.00 0.00 C ATOM 205 CE2 PHE A 15 -3.323 4.685 -4.673 1.00 0.00 C ATOM 206 CZ PHE A 15 -4.295 5.086 -3.739 1.00 0.00 C ATOM 0 H PHE A 15 -0.533 1.272 -4.088 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.584 0.507 -2.133 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.921 0.706 -5.176 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.178 0.276 -4.033 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.176 2.020 -2.526 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.273 3.014 -5.547 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.715 4.430 -2.250 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.812 5.424 -5.272 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.527 6.134 -3.617 1.00 0.00 H new ATOM 216 N GLU A 16 -0.695 -1.408 -3.789 1.00 0.00 N ATOM 217 CA GLU A 16 -0.324 -2.738 -4.276 1.00 0.00 C ATOM 218 C GLU A 16 0.929 -3.366 -3.618 1.00 0.00 C ATOM 219 O GLU A 16 1.295 -4.492 -3.952 1.00 0.00 O ATOM 220 CB GLU A 16 -0.234 -2.690 -5.819 1.00 0.00 C ATOM 221 CG GLU A 16 0.701 -1.622 -6.425 1.00 0.00 C ATOM 222 CD GLU A 16 0.111 -0.200 -6.378 1.00 0.00 C ATOM 223 OE1 GLU A 16 -0.704 0.147 -7.260 1.00 0.00 O ATOM 224 OE2 GLU A 16 0.437 0.540 -5.417 1.00 0.00 O ATOM 0 H GLU A 16 0.081 -0.747 -3.832 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.113 -3.424 -3.967 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.093 -3.668 -6.172 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.237 -2.528 -6.214 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.650 -1.632 -5.888 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.918 -1.884 -7.461 1.00 0.00 H new ATOM 231 N GLU A 17 1.599 -2.703 -2.669 1.00 0.00 N ATOM 232 CA GLU A 17 3.001 -3.023 -2.333 1.00 0.00 C ATOM 233 C GLU A 17 3.264 -3.666 -0.953 1.00 0.00 C ATOM 234 O GLU A 17 3.538 -4.865 -0.890 1.00 0.00 O ATOM 235 CB GLU A 17 3.889 -1.814 -2.642 1.00 0.00 C ATOM 236 CG GLU A 17 4.072 -1.629 -4.165 1.00 0.00 C ATOM 237 CD GLU A 17 5.551 -1.458 -4.514 1.00 0.00 C ATOM 238 OE1 GLU A 17 6.299 -2.449 -4.329 1.00 0.00 O ATOM 239 OE2 GLU A 17 5.986 -0.310 -4.751 1.00 0.00 O ATOM 0 H GLU A 17 1.199 -1.943 -2.119 1.00 0.00 H new ATOM 0 HA GLU A 17 3.281 -3.851 -2.984 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.445 -0.915 -2.215 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.863 -1.944 -2.169 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.666 -2.492 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.511 -0.757 -4.501 1.00 0.00 H new ATOM 246 N SER A 18 3.246 -2.926 0.165 1.00 0.00 N ATOM 247 CA SER A 18 3.393 -3.496 1.526 1.00 0.00 C ATOM 248 C SER A 18 2.255 -4.460 1.907 1.00 0.00 C ATOM 249 O SER A 18 1.307 -4.073 2.588 1.00 0.00 O ATOM 250 CB SER A 18 3.528 -2.427 2.618 1.00 0.00 C ATOM 251 OG SER A 18 4.760 -1.745 2.521 1.00 0.00 O ATOM 0 H SER A 18 3.129 -1.913 0.158 1.00 0.00 H new ATOM 0 HA SER A 18 4.324 -4.060 1.475 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.708 -1.714 2.535 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.445 -2.894 3.599 1.00 0.00 H new ATOM 0 HG SER A 18 4.661 -0.973 1.925 1.00 0.00 H new ATOM 257 N ARG A 19 2.434 -5.726 1.512 1.00 0.00 N ATOM 258 CA ARG A 19 1.715 -7.017 1.649 1.00 0.00 C ATOM 259 C ARG A 19 0.783 -7.321 2.852 1.00 0.00 C ATOM 260 O ARG A 19 0.326 -8.452 2.981 1.00 0.00 O ATOM 261 CB ARG A 19 2.763 -8.139 1.404 1.00 0.00 C ATOM 262 CG ARG A 19 4.133 -7.973 2.110 1.00 0.00 C ATOM 263 CD ARG A 19 4.041 -7.887 3.640 1.00 0.00 C ATOM 264 NE ARG A 19 5.206 -7.212 4.240 1.00 0.00 N ATOM 265 CZ ARG A 19 5.322 -6.769 5.481 1.00 0.00 C ATOM 266 NH1 ARG A 19 4.522 -7.136 6.434 1.00 0.00 N ATOM 267 NH2 ARG A 19 6.248 -5.910 5.767 1.00 0.00 N ATOM 0 H ARG A 19 3.276 -5.909 0.966 1.00 0.00 H new ATOM 0 HA ARG A 19 0.923 -6.949 0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.328 -9.087 1.722 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.939 -8.213 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.773 -8.814 1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.617 -7.072 1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.133 -7.351 3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.956 -8.892 4.052 1.00 0.00 H new ATOM 0 HE ARG A 19 6.012 -7.071 3.631 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.766 -7.792 6.240 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.649 -6.768 7.377 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.881 -5.580 5.038 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.345 -5.563 6.721 1.00 0.00 H new ATOM 281 N ILE A 20 0.520 -6.373 3.747 1.00 0.00 N ATOM 282 CA ILE A 20 -0.401 -6.445 4.901 1.00 0.00 C ATOM 283 C ILE A 20 -1.288 -5.195 5.065 1.00 0.00 C ATOM 284 O ILE A 20 -2.058 -5.127 6.019 1.00 0.00 O ATOM 285 CB ILE A 20 0.338 -6.752 6.231 1.00 0.00 C ATOM 286 CG1 ILE A 20 1.225 -5.613 6.793 1.00 0.00 C ATOM 287 CG2 ILE A 20 1.103 -8.084 6.169 1.00 0.00 C ATOM 288 CD1 ILE A 20 2.158 -4.904 5.805 1.00 0.00 C ATOM 0 H ILE A 20 0.974 -5.462 3.689 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.062 -7.280 4.671 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.470 -6.842 6.957 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.571 -4.863 7.239 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.834 -6.024 7.598 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.605 -8.260 7.120 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.403 -8.897 5.973 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.843 -8.042 5.370 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.721 -4.130 6.327 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.850 -5.628 5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.568 -4.449 5.010 1.00 0.00 H new ATOM 300 N ASN A 21 -1.193 -4.198 4.172 1.00 0.00 N ATOM 301 CA ASN A 21 -1.954 -2.934 4.226 1.00 0.00 C ATOM 302 C ASN A 21 -1.645 -2.045 5.461 1.00 0.00 C ATOM 303 O ASN A 21 -2.339 -1.059 5.720 1.00 0.00 O ATOM 304 CB ASN A 21 -3.456 -3.258 4.056 1.00 0.00 C ATOM 305 CG ASN A 21 -4.228 -2.242 3.237 1.00 0.00 C ATOM 306 OD1 ASN A 21 -4.848 -2.585 2.249 1.00 0.00 O ATOM 307 ND2 ASN A 21 -4.224 -0.986 3.606 1.00 0.00 N ATOM 0 H ASN A 21 -0.567 -4.247 3.368 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.626 -2.305 3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.553 -4.236 3.584 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.913 -3.333 5.043 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.741 -0.294 3.064 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.703 -0.700 4.435 1.00 0.00 H new