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 Single : A 1 GLY N :NH3+ 180:sc= -0.0583 (180deg=-0.0583) USER MOD Single : A 3 SER OG : rot 48:sc= 0.116 USER MOD Single : A 4 GLN : amide:sc= 2.09 K(o=2.1,f=-7.9!) USER MOD Single : A 12 GLN : amide:sc= 0.857 K(o=0.86,f=0) USER MOD Single : A 13 THR OG1 : rot -170:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -105:sc= 1.4 USER MOD Single : A 21 ASN : amide:sc= 0.804 K(o=0.8,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.044 -1.346 -0.970 1.00 0.00 N ATOM 2 CA GLY A 1 2.105 -0.337 -1.052 1.00 0.00 C ATOM 3 C GLY A 1 3.374 -0.653 -0.267 1.00 0.00 C ATOM 4 O GLY A 1 3.334 -1.415 0.700 1.00 0.00 O ATOM 0 H3 GLY A 1 0.228 -1.038 -1.536 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.372 -0.200 -2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.707 0.614 -0.697 1.00 0.00 H new ATOM 8 N LEU A 2 4.469 0.000 -0.667 1.00 0.00 N ATOM 9 CA LEU A 2 5.872 -0.009 -0.214 1.00 0.00 C ATOM 10 C LEU A 2 6.781 -0.827 -1.166 1.00 0.00 C ATOM 11 O LEU A 2 7.699 -1.522 -0.723 1.00 0.00 O ATOM 12 CB LEU A 2 6.025 -0.353 1.286 1.00 0.00 C ATOM 13 CG LEU A 2 7.332 0.166 1.919 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.273 1.670 2.195 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.575 -0.535 3.257 1.00 0.00 C ATOM 0 H LEU A 2 4.378 0.655 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 2 6.238 1.015 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.179 0.064 1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.980 -1.435 1.406 1.00 0.00 H new ATOM 0 HG LEU A 2 8.133 -0.041 1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.213 1.995 2.641 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.110 2.205 1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.453 1.882 2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.500 -0.164 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.743 -0.331 3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.656 -1.610 3.095 1.00 0.00 H new ATOM 27 N SER A 3 6.558 -0.682 -2.478 1.00 0.00 N ATOM 28 CA SER A 3 7.347 -1.220 -3.603 1.00 0.00 C ATOM 29 C SER A 3 7.678 -2.721 -3.593 1.00 0.00 C ATOM 30 O SER A 3 8.731 -3.136 -3.102 1.00 0.00 O ATOM 31 CB SER A 3 8.593 -0.355 -3.847 1.00 0.00 C ATOM 32 OG SER A 3 9.434 -0.311 -2.709 1.00 0.00 O ATOM 0 H SER A 3 5.759 -0.143 -2.811 1.00 0.00 H new ATOM 0 HA SER A 3 6.664 -1.152 -4.450 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.150 -0.752 -4.696 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.287 0.657 -4.112 1.00 0.00 H new ATOM 0 HG SER A 3 9.570 -1.219 -2.367 1.00 0.00 H new ATOM 38 N GLN A 4 6.830 -3.529 -4.241 1.00 0.00 N ATOM 39 CA GLN A 4 7.098 -4.947 -4.518 1.00 0.00 C ATOM 40 C GLN A 4 6.465 -5.503 -5.817 1.00 0.00 C ATOM 41 O GLN A 4 7.051 -6.409 -6.412 1.00 0.00 O ATOM 42 CB GLN A 4 6.649 -5.753 -3.287 1.00 0.00 C ATOM 43 CG GLN A 4 7.141 -7.208 -3.261 1.00 0.00 C ATOM 44 CD GLN A 4 6.587 -7.921 -2.035 1.00 0.00 C ATOM 45 OE1 GLN A 4 7.140 -7.866 -0.939 1.00 0.00 O ATOM 46 NE2 GLN A 4 5.454 -8.563 -2.148 1.00 0.00 N ATOM 0 H GLN A 4 5.926 -3.213 -4.593 1.00 0.00 H new ATOM 0 HA GLN A 4 8.168 -5.046 -4.699 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.004 -5.247 -2.389 1.00 0.00 H new ATOM 0 HB3 GLN A 4 5.560 -5.751 -3.245 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.824 -7.724 -4.167 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.231 -7.232 -3.245 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.986 -8.615 -3.053 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.038 -9.011 -1.332 1.00 0.00 H new ATOM 55 N GLY A 5 5.327 -4.978 -6.292 1.00 0.00 N ATOM 56 CA GLY A 5 4.478 -5.676 -7.270 1.00 0.00 C ATOM 57 C GLY A 5 3.131 -4.996 -7.569 1.00 0.00 C ATOM 58 O GLY A 5 3.119 -3.881 -8.087 1.00 0.00 O ATOM 0 H GLY A 5 4.970 -4.064 -6.012 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.032 -5.775 -8.203 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.285 -6.685 -6.905 1.00 0.00 H new ATOM 62 N VAL A 6 2.006 -5.687 -7.320 1.00 0.00 N ATOM 63 CA VAL A 6 0.638 -5.297 -7.734 1.00 0.00 C ATOM 64 C VAL A 6 -0.536 -5.610 -6.772 1.00 0.00 C ATOM 65 O VAL A 6 -1.594 -5.019 -6.975 1.00 0.00 O ATOM 66 CB VAL A 6 0.293 -5.909 -9.113 1.00 0.00 C ATOM 67 CG1 VAL A 6 1.110 -5.284 -10.252 1.00 0.00 C ATOM 68 CG2 VAL A 6 0.489 -7.432 -9.166 1.00 0.00 C ATOM 0 H VAL A 6 2.020 -6.567 -6.805 1.00 0.00 H new ATOM 0 HA VAL A 6 0.710 -4.209 -7.746 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.765 -5.683 -9.250 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.830 -5.748 -11.198 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.909 -4.214 -10.299 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.172 -5.446 -10.069 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.230 -7.798 -10.160 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.530 -7.673 -8.951 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.154 -7.908 -8.425 1.00 0.00 H new ATOM 78 N GLU A 7 -0.423 -6.489 -5.761 1.00 0.00 N ATOM 79 CA GLU A 7 -1.594 -6.992 -4.990 1.00 0.00 C ATOM 80 C GLU A 7 -1.612 -6.669 -3.468 1.00 0.00 C ATOM 81 O GLU A 7 -2.409 -5.814 -3.069 1.00 0.00 O ATOM 82 CB GLU A 7 -1.871 -8.480 -5.299 1.00 0.00 C ATOM 83 CG GLU A 7 -2.687 -8.689 -6.585 1.00 0.00 C ATOM 84 CD GLU A 7 -2.990 -10.176 -6.836 1.00 0.00 C ATOM 85 OE1 GLU A 7 -3.626 -10.800 -5.954 1.00 0.00 O ATOM 86 OE2 GLU A 7 -2.606 -10.682 -7.916 1.00 0.00 O ATOM 0 H GLU A 7 0.470 -6.873 -5.451 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.434 -6.402 -5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.922 -9.009 -5.388 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.406 -8.925 -4.460 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.623 -8.134 -6.515 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.138 -8.282 -7.434 1.00 0.00 H new ATOM 93 N PRO A 8 -0.840 -7.323 -2.566 1.00 0.00 N ATOM 94 CA PRO A 8 -0.889 -7.063 -1.118 1.00 0.00 C ATOM 95 C PRO A 8 -0.418 -5.651 -0.709 1.00 0.00 C ATOM 96 O PRO A 8 0.748 -5.420 -0.373 1.00 0.00 O ATOM 97 CB PRO A 8 -0.082 -8.191 -0.459 1.00 0.00 C ATOM 98 CG PRO A 8 0.865 -8.650 -1.563 1.00 0.00 C ATOM 99 CD PRO A 8 0.007 -8.481 -2.814 1.00 0.00 C ATOM 0 HA PRO A 8 -1.922 -7.067 -0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.464 -7.835 0.415 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.728 -9.002 -0.123 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.768 -8.042 -1.604 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.183 -9.683 -1.424 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.629 -8.328 -3.696 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.594 -9.372 -2.998 1.00 0.00 H new ATOM 107 N ASP A 9 -1.352 -4.697 -0.712 1.00 0.00 N ATOM 108 CA ASP A 9 -1.115 -3.268 -0.451 1.00 0.00 C ATOM 109 C ASP A 9 -2.270 -2.530 0.256 1.00 0.00 C ATOM 110 O ASP A 9 -2.180 -1.326 0.484 1.00 0.00 O ATOM 111 CB ASP A 9 -0.876 -2.603 -1.818 1.00 0.00 C ATOM 112 CG ASP A 9 -0.007 -1.342 -1.802 1.00 0.00 C ATOM 113 OD1 ASP A 9 0.187 -0.884 -2.948 1.00 0.00 O ATOM 0 H ASP A 9 -2.333 -4.902 -0.903 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.267 -3.200 0.231 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.411 -3.334 -2.480 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.843 -2.350 -2.252 1.00 0.00 H new ATOM 118 N ILE A 10 -3.374 -3.230 0.523 1.00 0.00 N ATOM 119 CA ILE A 10 -4.705 -2.687 0.832 1.00 0.00 C ATOM 120 C ILE A 10 -4.846 -2.077 2.242 1.00 0.00 C ATOM 121 O ILE A 10 -5.486 -2.646 3.125 1.00 0.00 O ATOM 122 CB ILE A 10 -5.792 -3.750 0.529 1.00 0.00 C ATOM 123 CG1 ILE A 10 -5.501 -5.126 1.182 1.00 0.00 C ATOM 124 CG2 ILE A 10 -5.936 -3.901 -0.998 1.00 0.00 C ATOM 125 CD1 ILE A 10 -6.724 -6.050 1.222 1.00 0.00 C ATOM 0 H ILE A 10 -3.366 -4.250 0.531 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.851 -1.831 0.173 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.726 -3.398 0.968 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.700 -5.619 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.140 -4.969 2.198 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.699 -4.647 -1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.227 -2.945 -1.432 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.984 -4.218 -1.424 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.451 -6.995 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.519 -5.576 1.797 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.072 -6.237 0.206 1.00 0.00 H new ATOM 137 N GLY A 11 -4.301 -0.878 2.438 1.00 0.00 N ATOM 138 CA GLY A 11 -4.488 -0.022 3.619 1.00 0.00 C ATOM 139 C GLY A 11 -3.809 1.338 3.438 1.00 0.00 C ATOM 140 O GLY A 11 -3.313 1.651 2.353 1.00 0.00 O ATOM 0 H GLY A 11 -3.685 -0.451 1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.553 0.123 3.800 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.080 -0.520 4.499 1.00 0.00 H new ATOM 144 N GLN A 12 -3.754 2.161 4.486 1.00 0.00 N ATOM 145 CA GLN A 12 -2.972 3.400 4.502 1.00 0.00 C ATOM 146 C GLN A 12 -1.461 3.106 4.376 1.00 0.00 C ATOM 147 O GLN A 12 -0.732 3.008 5.364 1.00 0.00 O ATOM 148 CB GLN A 12 -3.321 4.217 5.760 1.00 0.00 C ATOM 149 CG GLN A 12 -2.660 5.612 5.793 1.00 0.00 C ATOM 150 CD GLN A 12 -1.824 5.834 7.051 1.00 0.00 C ATOM 151 OE1 GLN A 12 -2.165 6.608 7.932 1.00 0.00 O ATOM 152 NE2 GLN A 12 -0.709 5.156 7.194 1.00 0.00 N ATOM 0 H GLN A 12 -4.256 1.985 5.357 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.233 4.006 3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.403 4.335 5.818 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.014 3.657 6.643 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.026 5.731 4.914 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.433 6.378 5.735 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.411 4.506 6.467 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.141 5.279 8.032 1.00 0.00 H new ATOM 161 N THR A 13 -0.956 2.947 3.151 1.00 0.00 N ATOM 162 CA THR A 13 0.481 2.785 2.869 1.00 0.00 C ATOM 163 C THR A 13 0.878 3.518 1.578 1.00 0.00 C ATOM 164 O THR A 13 1.147 4.713 1.643 1.00 0.00 O ATOM 165 CB THR A 13 0.887 1.295 2.914 1.00 0.00 C ATOM 166 OG1 THR A 13 0.541 0.726 4.159 1.00 0.00 O ATOM 167 CG2 THR A 13 2.395 1.081 2.790 1.00 0.00 C ATOM 0 H THR A 13 -1.537 2.926 2.313 1.00 0.00 H new ATOM 0 HA THR A 13 1.059 3.266 3.658 1.00 0.00 H new ATOM 0 HB THR A 13 0.365 0.836 2.074 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.942 -0.165 4.234 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.615 0.014 2.829 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.744 1.490 1.842 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.903 1.586 3.611 1.00 0.00 H new ATOM 175 N TYR A 14 0.905 2.840 0.425 1.00 0.00 N ATOM 176 CA TYR A 14 1.268 3.356 -0.909 1.00 0.00 C ATOM 177 C TYR A 14 0.518 2.535 -1.989 1.00 0.00 C ATOM 178 O TYR A 14 -0.550 2.012 -1.674 1.00 0.00 O ATOM 179 CB TYR A 14 2.800 3.372 -1.100 1.00 0.00 C ATOM 180 CG TYR A 14 3.579 4.268 -0.154 1.00 0.00 C ATOM 181 CD1 TYR A 14 3.504 5.667 -0.303 1.00 0.00 C ATOM 182 CD2 TYR A 14 4.377 3.713 0.866 1.00 0.00 C ATOM 183 CE1 TYR A 14 4.201 6.513 0.580 1.00 0.00 C ATOM 184 CE2 TYR A 14 5.066 4.555 1.761 1.00 0.00 C ATOM 185 CZ TYR A 14 4.973 5.957 1.620 1.00 0.00 C ATOM 186 OH TYR A 14 5.631 6.770 2.488 1.00 0.00 O ATOM 0 H TYR A 14 0.658 1.851 0.392 1.00 0.00 H new ATOM 0 HA TYR A 14 0.954 4.395 -1.009 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.171 2.353 -0.991 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.016 3.682 -2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.909 6.092 -1.098 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.461 2.641 0.962 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.144 7.585 0.461 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.664 4.129 2.553 1.00 0.00 H new ATOM 0 HH TYR A 14 6.114 6.225 3.144 1.00 0.00 H new ATOM 196 N PHE A 15 1.011 2.439 -3.233 1.00 0.00 N ATOM 197 CA PHE A 15 0.197 2.056 -4.406 1.00 0.00 C ATOM 198 C PHE A 15 0.853 1.022 -5.352 1.00 0.00 C ATOM 199 O PHE A 15 0.424 0.860 -6.494 1.00 0.00 O ATOM 200 CB PHE A 15 -0.171 3.345 -5.166 1.00 0.00 C ATOM 201 CG PHE A 15 -0.616 4.496 -4.277 1.00 0.00 C ATOM 202 CD1 PHE A 15 -1.869 4.452 -3.638 1.00 0.00 C ATOM 203 CD2 PHE A 15 0.264 5.564 -4.013 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.242 5.471 -2.743 1.00 0.00 C ATOM 205 CE2 PHE A 15 -0.110 6.585 -3.120 1.00 0.00 C ATOM 206 CZ PHE A 15 -1.363 6.538 -2.485 1.00 0.00 C ATOM 0 H PHE A 15 1.988 2.625 -3.459 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.688 1.542 -4.032 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.691 3.666 -5.750 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.969 3.119 -5.873 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.546 3.634 -3.835 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.229 5.599 -4.498 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.204 5.434 -2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.565 7.404 -2.923 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.651 7.321 -1.799 1.00 0.00 H new ATOM 216 N GLU A 16 1.929 0.373 -4.909 1.00 0.00 N ATOM 217 CA GLU A 16 2.832 -0.484 -5.689 1.00 0.00 C ATOM 218 C GLU A 16 3.342 -1.722 -4.902 1.00 0.00 C ATOM 219 O GLU A 16 4.413 -2.266 -5.186 1.00 0.00 O ATOM 220 CB GLU A 16 3.918 0.400 -6.346 1.00 0.00 C ATOM 221 CG GLU A 16 4.907 1.176 -5.454 1.00 0.00 C ATOM 222 CD GLU A 16 4.282 1.822 -4.212 1.00 0.00 C ATOM 223 OE1 GLU A 16 3.664 2.903 -4.326 1.00 0.00 O ATOM 224 OE2 GLU A 16 4.372 1.197 -3.129 1.00 0.00 O ATOM 0 H GLU A 16 2.215 0.433 -3.932 1.00 0.00 H new ATOM 0 HA GLU A 16 2.281 -0.958 -6.501 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.505 -0.240 -7.005 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.409 1.127 -6.978 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.697 0.496 -5.134 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.380 1.955 -6.052 1.00 0.00 H new ATOM 231 N GLU A 17 2.530 -2.182 -3.936 1.00 0.00 N ATOM 232 CA GLU A 17 2.577 -3.450 -3.172 1.00 0.00 C ATOM 233 C GLU A 17 3.632 -3.514 -2.057 1.00 0.00 C ATOM 234 O GLU A 17 4.722 -2.967 -2.172 1.00 0.00 O ATOM 235 CB GLU A 17 2.758 -4.636 -4.127 1.00 0.00 C ATOM 236 CG GLU A 17 2.410 -6.012 -3.553 1.00 0.00 C ATOM 237 CD GLU A 17 2.913 -7.141 -4.458 1.00 0.00 C ATOM 238 OE1 GLU A 17 2.159 -7.567 -5.357 1.00 0.00 O ATOM 239 OE2 GLU A 17 4.064 -7.583 -4.257 1.00 0.00 O ATOM 0 H GLU A 17 1.736 -1.616 -3.635 1.00 0.00 H new ATOM 0 HA GLU A 17 1.617 -3.501 -2.659 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.142 -4.465 -5.010 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.795 -4.654 -4.461 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.850 -6.116 -2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.330 -6.095 -3.433 1.00 0.00 H new ATOM 246 N SER A 18 3.358 -4.281 -0.994 1.00 0.00 N ATOM 247 CA SER A 18 4.415 -5.001 -0.273 1.00 0.00 C ATOM 248 C SER A 18 3.889 -6.255 0.446 1.00 0.00 C ATOM 249 O SER A 18 4.065 -7.369 -0.032 1.00 0.00 O ATOM 250 CB SER A 18 5.200 -4.059 0.662 1.00 0.00 C ATOM 251 OG SER A 18 4.414 -3.518 1.708 1.00 0.00 O ATOM 0 H SER A 18 2.420 -4.418 -0.616 1.00 0.00 H new ATOM 0 HA SER A 18 5.122 -5.367 -1.018 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.039 -4.605 1.094 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.619 -3.243 0.074 1.00 0.00 H new ATOM 0 HG SER A 18 4.203 -2.582 1.508 1.00 0.00 H new ATOM 257 N ARG A 19 3.307 -6.037 1.625 1.00 0.00 N ATOM 258 CA ARG A 19 2.867 -6.850 2.774 1.00 0.00 C ATOM 259 C ARG A 19 3.457 -6.243 4.052 1.00 0.00 C ATOM 260 O ARG A 19 4.367 -6.789 4.673 1.00 0.00 O ATOM 261 CB ARG A 19 2.913 -8.401 2.662 1.00 0.00 C ATOM 262 CG ARG A 19 4.117 -9.287 2.255 1.00 0.00 C ATOM 263 CD ARG A 19 5.531 -8.975 2.761 1.00 0.00 C ATOM 264 NE ARG A 19 6.270 -8.053 1.878 1.00 0.00 N ATOM 265 CZ ARG A 19 6.942 -6.969 2.200 1.00 0.00 C ATOM 266 NH1 ARG A 19 6.857 -6.419 3.376 1.00 0.00 N ATOM 267 NH2 ARG A 19 7.716 -6.411 1.318 1.00 0.00 N ATOM 0 H ARG A 19 3.084 -5.065 1.842 1.00 0.00 H new ATOM 0 HA ARG A 19 1.780 -6.774 2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.607 -8.767 3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.118 -8.660 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.884 -10.306 2.565 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.160 -9.288 1.166 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.466 -8.540 3.758 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.091 -9.906 2.855 1.00 0.00 H new ATOM 0 HE ARG A 19 6.258 -8.287 0.885 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.252 -6.829 4.088 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.395 -5.578 3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.799 -6.814 0.385 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.241 -5.570 1.559 1.00 0.00 H new ATOM 281 N ILE A 20 2.956 -5.052 4.385 1.00 0.00 N ATOM 282 CA ILE A 20 3.206 -4.274 5.610 1.00 0.00 C ATOM 283 C ILE A 20 1.846 -3.810 6.141 1.00 0.00 C ATOM 284 O ILE A 20 1.401 -4.317 7.166 1.00 0.00 O ATOM 285 CB ILE A 20 4.175 -3.091 5.353 1.00 0.00 C ATOM 286 CG1 ILE A 20 5.598 -3.544 4.955 1.00 0.00 C ATOM 287 CG2 ILE A 20 4.253 -2.137 6.559 1.00 0.00 C ATOM 288 CD1 ILE A 20 6.387 -4.312 6.027 1.00 0.00 C ATOM 0 H ILE A 20 2.314 -4.564 3.760 1.00 0.00 H new ATOM 0 HA ILE A 20 3.703 -4.892 6.358 1.00 0.00 H new ATOM 0 HB ILE A 20 3.750 -2.555 4.504 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.522 -4.173 4.068 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.172 -2.662 4.672 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.943 -1.323 6.335 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.264 -1.728 6.764 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.608 -2.683 7.433 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.369 -4.578 5.635 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.506 -3.685 6.910 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.846 -5.219 6.297 1.00 0.00 H new ATOM 300 N ASN A 21 1.163 -2.958 5.365 1.00 0.00 N ATOM 301 CA ASN A 21 -0.182 -2.429 5.608 1.00 0.00 C ATOM 302 C ASN A 21 -0.278 -1.488 6.829 1.00 0.00 C ATOM 303 O ASN A 21 0.668 -1.302 7.595 1.00 0.00 O ATOM 304 CB ASN A 21 -1.195 -3.602 5.673 1.00 0.00 C ATOM 305 CG ASN A 21 -2.343 -3.446 4.698 1.00 0.00 C ATOM 306 OD1 ASN A 21 -2.202 -3.745 3.524 1.00 0.00 O ATOM 307 ND2 ASN A 21 -3.492 -2.998 5.144 1.00 0.00 N ATOM 0 H ASN A 21 1.561 -2.599 4.497 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.438 -1.787 4.765 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.674 -4.537 5.466 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.593 -3.676 6.685 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.282 -2.896 4.507 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.596 -2.752 6.128 1.00 0.00 H new