USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 127:sc= 0.0788 USER MOD Single : A 8 TYR OH : rot 180:sc= 0.291 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 21 THR OG1 : rot 97:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -20.387 3.459 -2.007 1.00 0.00 N ATOM 2 CA ARG A 1 -19.398 3.966 -1.008 1.00 0.00 C ATOM 3 C ARG A 1 -18.754 2.790 -0.261 1.00 0.00 C ATOM 4 O ARG A 1 -19.184 2.411 0.812 1.00 0.00 O ATOM 5 CB ARG A 1 -20.213 4.844 -0.049 1.00 0.00 C ATOM 6 CG ARG A 1 -19.264 5.680 0.815 1.00 0.00 C ATOM 7 CD ARG A 1 -20.076 6.490 1.832 1.00 0.00 C ATOM 8 NE ARG A 1 -19.714 7.913 1.573 1.00 0.00 N ATOM 9 CZ ARG A 1 -18.927 8.549 2.399 1.00 0.00 C ATOM 10 NH1 ARG A 1 -17.630 8.463 2.260 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.438 9.267 3.364 1.00 0.00 N ATOM 0 H1 ARG A 1 -20.818 4.262 -2.508 1.00 0.00 H new ATOM 0 H2 ARG A 1 -19.904 2.843 -2.692 1.00 0.00 H new ATOM 0 H3 ARG A 1 -21.129 2.918 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 1 -18.586 4.526 -1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -20.877 5.498 -0.614 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -20.843 4.220 0.585 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -18.559 5.030 1.332 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.678 6.350 0.186 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -21.146 6.326 1.703 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -19.830 6.200 2.854 1.00 0.00 H new ATOM 0 HE ARG A 1 -20.081 8.390 0.750 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -17.234 7.900 1.507 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -17.014 8.959 2.904 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -20.450 9.330 3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -18.824 9.764 4.010 1.00 0.00 H new ATOM 24 N SER A 2 -17.725 2.207 -0.828 1.00 0.00 N ATOM 25 CA SER A 2 -17.049 1.051 -0.157 1.00 0.00 C ATOM 26 C SER A 2 -16.093 1.549 0.932 1.00 0.00 C ATOM 27 O SER A 2 -15.421 2.551 0.771 1.00 0.00 O ATOM 28 CB SER A 2 -16.272 0.336 -1.262 1.00 0.00 C ATOM 29 OG SER A 2 -17.077 -0.705 -1.799 1.00 0.00 O ATOM 0 H SER A 2 -17.324 2.481 -1.725 1.00 0.00 H new ATOM 0 HA SER A 2 -17.766 0.389 0.328 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.998 1.042 -2.046 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.344 -0.074 -0.864 1.00 0.00 H new ATOM 0 HG SER A 2 -16.584 -1.166 -2.510 1.00 0.00 H new ATOM 35 N ALA A 3 -16.031 0.853 2.040 1.00 0.00 N ATOM 36 CA ALA A 3 -15.122 1.280 3.149 1.00 0.00 C ATOM 37 C ALA A 3 -13.957 0.294 3.312 1.00 0.00 C ATOM 38 O ALA A 3 -12.842 0.690 3.593 1.00 0.00 O ATOM 39 CB ALA A 3 -16.001 1.283 4.400 1.00 0.00 C ATOM 0 H ALA A 3 -16.571 0.007 2.225 1.00 0.00 H new ATOM 0 HA ALA A 3 -14.676 2.256 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -15.407 1.587 5.262 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -16.826 1.982 4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -16.398 0.282 4.568 1.00 0.00 H new ATOM 45 N LEU A 4 -14.204 -0.985 3.144 1.00 0.00 N ATOM 46 CA LEU A 4 -13.105 -1.992 3.298 1.00 0.00 C ATOM 47 C LEU A 4 -12.742 -2.629 1.945 1.00 0.00 C ATOM 48 O LEU A 4 -12.079 -3.648 1.894 1.00 0.00 O ATOM 49 CB LEU A 4 -13.667 -3.046 4.257 1.00 0.00 C ATOM 50 CG LEU A 4 -13.285 -2.686 5.695 1.00 0.00 C ATOM 51 CD1 LEU A 4 -14.356 -1.775 6.299 1.00 0.00 C ATOM 52 CD2 LEU A 4 -13.180 -3.966 6.528 1.00 0.00 C ATOM 0 H LEU A 4 -15.117 -1.374 2.908 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.189 -1.536 3.675 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.751 -3.099 4.160 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.276 -4.031 4.001 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.326 -2.168 5.696 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.082 -1.520 7.323 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.434 -0.863 5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.316 -2.292 6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.908 -3.712 7.553 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.140 -4.482 6.525 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.417 -4.617 6.101 1.00 0.00 H new ATOM 64 N VAL A 5 -13.158 -2.035 0.852 1.00 0.00 N ATOM 65 CA VAL A 5 -12.823 -2.604 -0.490 1.00 0.00 C ATOM 66 C VAL A 5 -11.778 -1.716 -1.177 1.00 0.00 C ATOM 67 O VAL A 5 -10.730 -2.181 -1.581 1.00 0.00 O ATOM 68 CB VAL A 5 -14.144 -2.608 -1.274 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.887 -3.037 -2.722 1.00 0.00 C ATOM 70 CG2 VAL A 5 -15.122 -3.591 -0.623 1.00 0.00 C ATOM 0 H VAL A 5 -13.715 -1.181 0.832 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.401 -3.607 -0.426 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.569 -1.604 -1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.827 -3.038 -3.273 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -13.192 -2.340 -3.190 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.458 -4.039 -2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -16.059 -3.594 -1.179 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.692 -4.592 -0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.312 -3.287 0.406 1.00 0.00 H new ATOM 80 N ASN A 6 -12.055 -0.437 -1.297 1.00 0.00 N ATOM 81 CA ASN A 6 -11.075 0.490 -1.943 1.00 0.00 C ATOM 82 C ASN A 6 -9.887 0.727 -1.006 1.00 0.00 C ATOM 83 O ASN A 6 -8.750 0.732 -1.434 1.00 0.00 O ATOM 84 CB ASN A 6 -11.843 1.793 -2.189 1.00 0.00 C ATOM 85 CG ASN A 6 -11.395 2.403 -3.521 1.00 0.00 C ATOM 86 OD1 ASN A 6 -11.998 2.159 -4.546 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.354 3.189 -3.550 1.00 0.00 N ATOM 0 H ASN A 6 -12.917 0.002 -0.975 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.674 0.085 -2.872 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.915 1.598 -2.208 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.661 2.495 -1.375 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.048 3.598 -4.433 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.846 3.395 -2.690 1.00 0.00 H new ATOM 94 N SER A 7 -10.137 0.907 0.273 1.00 0.00 N ATOM 95 CA SER A 7 -9.012 1.122 1.238 1.00 0.00 C ATOM 96 C SER A 7 -8.053 -0.074 1.174 1.00 0.00 C ATOM 97 O SER A 7 -6.850 0.086 1.137 1.00 0.00 O ATOM 98 CB SER A 7 -9.666 1.209 2.619 1.00 0.00 C ATOM 99 OG SER A 7 -10.394 2.426 2.722 1.00 0.00 O ATOM 0 H SER A 7 -11.069 0.914 0.687 1.00 0.00 H new ATOM 0 HA SER A 7 -8.438 2.021 1.014 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.332 0.360 2.772 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.905 1.161 3.398 1.00 0.00 H new ATOM 0 HG SER A 7 -11.312 2.235 3.006 1.00 0.00 H new ATOM 105 N TYR A 8 -8.593 -1.270 1.138 1.00 0.00 N ATOM 106 CA TYR A 8 -7.736 -2.492 1.051 1.00 0.00 C ATOM 107 C TYR A 8 -7.028 -2.530 -0.314 1.00 0.00 C ATOM 108 O TYR A 8 -5.877 -2.909 -0.414 1.00 0.00 O ATOM 109 CB TYR A 8 -8.716 -3.669 1.205 1.00 0.00 C ATOM 110 CG TYR A 8 -8.139 -4.919 0.580 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.110 -5.615 1.224 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.635 -5.379 -0.646 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.578 -6.771 0.643 1.00 0.00 C ATOM 114 CE2 TYR A 8 -8.101 -6.534 -1.228 1.00 0.00 C ATOM 115 CZ TYR A 8 -7.074 -7.230 -0.583 1.00 0.00 C ATOM 116 OH TYR A 8 -6.546 -8.369 -1.158 1.00 0.00 O ATOM 0 H TYR A 8 -9.596 -1.451 1.165 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.955 -2.521 1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.921 -3.844 2.261 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.667 -3.423 0.732 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.727 -5.260 2.169 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.430 -4.842 -1.142 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.785 -7.309 1.140 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.482 -6.888 -2.175 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.003 -8.550 -2.006 1.00 0.00 H new ATOM 126 N LEU A 9 -7.714 -2.132 -1.360 1.00 0.00 N ATOM 127 CA LEU A 9 -7.094 -2.133 -2.722 1.00 0.00 C ATOM 128 C LEU A 9 -6.002 -1.057 -2.812 1.00 0.00 C ATOM 129 O LEU A 9 -4.947 -1.278 -3.376 1.00 0.00 O ATOM 130 CB LEU A 9 -8.246 -1.811 -3.687 1.00 0.00 C ATOM 131 CG LEU A 9 -8.533 -3.017 -4.592 1.00 0.00 C ATOM 132 CD1 LEU A 9 -7.264 -3.412 -5.353 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.008 -4.199 -3.741 1.00 0.00 C ATOM 0 H LEU A 9 -8.680 -1.806 -1.328 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.620 -3.086 -2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.141 -1.550 -3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.989 -0.944 -4.295 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.311 -2.748 -5.307 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.475 -4.269 -5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.932 -2.574 -5.966 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.480 -3.675 -4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.211 -5.054 -4.386 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.233 -4.464 -3.021 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.918 -3.922 -3.209 1.00 0.00 H new ATOM 145 N TRP A 10 -6.251 0.103 -2.255 1.00 0.00 N ATOM 146 CA TRP A 10 -5.235 1.198 -2.301 1.00 0.00 C ATOM 147 C TRP A 10 -4.103 0.918 -1.300 1.00 0.00 C ATOM 148 O TRP A 10 -2.941 1.100 -1.609 1.00 0.00 O ATOM 149 CB TRP A 10 -6.006 2.471 -1.919 1.00 0.00 C ATOM 150 CG TRP A 10 -5.046 3.551 -1.520 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.044 4.029 -2.294 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.981 4.289 -0.265 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.367 5.010 -1.593 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.908 5.208 -0.338 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.740 4.251 0.919 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.598 6.058 0.724 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.433 5.106 1.990 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.363 6.007 1.892 1.00 0.00 C ATOM 0 H TRP A 10 -7.117 0.338 -1.769 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.766 1.289 -3.281 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.613 2.805 -2.761 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.690 2.259 -1.097 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.811 3.698 -3.295 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.566 5.525 -1.958 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.565 3.559 1.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.773 6.750 0.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.024 5.069 2.893 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.130 6.661 2.719 1.00 0.00 H new ATOM 169 N GLN A 11 -4.431 0.485 -0.106 1.00 0.00 N ATOM 170 CA GLN A 11 -3.370 0.205 0.913 1.00 0.00 C ATOM 171 C GLN A 11 -2.349 -0.800 0.367 1.00 0.00 C ATOM 172 O GLN A 11 -1.172 -0.519 0.326 1.00 0.00 O ATOM 173 CB GLN A 11 -4.108 -0.379 2.122 1.00 0.00 C ATOM 174 CG GLN A 11 -3.093 -0.893 3.150 1.00 0.00 C ATOM 175 CD GLN A 11 -3.399 -0.292 4.522 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.833 -0.988 5.417 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.189 0.980 4.730 1.00 0.00 N ATOM 0 H GLN A 11 -5.387 0.314 0.207 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.814 1.105 1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.744 0.382 2.574 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.761 -1.192 1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.133 -1.981 3.202 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.082 -0.625 2.842 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.824 1.566 3.979 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.390 1.387 5.643 1.00 0.00 H new ATOM 186 N ARG A 12 -2.792 -1.967 -0.043 1.00 0.00 N ATOM 187 CA ARG A 12 -1.839 -2.996 -0.584 1.00 0.00 C ATOM 188 C ARG A 12 -0.934 -2.392 -1.666 1.00 0.00 C ATOM 189 O ARG A 12 0.238 -2.711 -1.752 1.00 0.00 O ATOM 190 CB ARG A 12 -2.726 -4.092 -1.182 1.00 0.00 C ATOM 191 CG ARG A 12 -2.437 -5.422 -0.482 1.00 0.00 C ATOM 192 CD ARG A 12 -3.616 -6.378 -0.688 1.00 0.00 C ATOM 193 NE ARG A 12 -3.283 -7.142 -1.923 1.00 0.00 N ATOM 194 CZ ARG A 12 -3.728 -6.738 -3.084 1.00 0.00 C ATOM 195 NH1 ARG A 12 -4.977 -6.941 -3.410 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.921 -6.132 -3.917 1.00 0.00 N ATOM 0 H ARG A 12 -3.771 -2.253 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.179 -3.380 0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.777 -3.828 -1.065 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.538 -4.184 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.524 -5.864 -0.881 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.272 -5.256 0.583 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.738 -7.043 0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.552 -5.831 -0.803 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.707 -7.982 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.604 -7.414 -2.759 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.325 -6.626 -4.316 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.946 -5.975 -3.660 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.267 -5.816 -4.823 1.00 0.00 H new ATOM 210 N TRP A 13 -1.473 -1.521 -2.487 1.00 0.00 N ATOM 211 CA TRP A 13 -0.658 -0.883 -3.568 1.00 0.00 C ATOM 212 C TRP A 13 0.558 -0.164 -2.970 1.00 0.00 C ATOM 213 O TRP A 13 1.693 -0.472 -3.283 1.00 0.00 O ATOM 214 CB TRP A 13 -1.596 0.138 -4.222 1.00 0.00 C ATOM 215 CG TRP A 13 -1.618 -0.040 -5.707 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.655 0.305 -6.499 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.590 -0.581 -6.590 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.341 0.002 -7.811 1.00 0.00 N ATOM 219 CE2 TRP A 13 -1.077 -0.546 -7.919 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.700 -1.096 -6.372 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.311 -1.006 -8.991 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.474 -1.558 -7.448 1.00 0.00 C ATOM 223 CH2 TRP A 13 0.969 -1.514 -8.755 1.00 0.00 C ATOM 0 H TRP A 13 -2.448 -1.224 -2.453 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.281 -1.618 -4.279 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.603 0.022 -3.822 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.270 1.149 -3.977 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.581 0.747 -6.162 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.965 0.163 -8.601 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.098 -1.136 -5.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.705 -0.970 -9.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.464 -1.950 -7.268 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.569 -1.872 -9.579 1.00 0.00 H new ATOM 234 N GLU A 14 0.319 0.796 -2.116 1.00 0.00 N ATOM 235 CA GLU A 14 1.440 1.559 -1.492 1.00 0.00 C ATOM 236 C GLU A 14 2.122 0.731 -0.398 1.00 0.00 C ATOM 237 O GLU A 14 3.324 0.799 -0.228 1.00 0.00 O ATOM 238 CB GLU A 14 0.778 2.804 -0.904 1.00 0.00 C ATOM 239 CG GLU A 14 0.232 3.667 -2.046 1.00 0.00 C ATOM 240 CD GLU A 14 0.388 5.148 -1.690 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.518 5.599 -1.578 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.626 5.807 -1.534 1.00 0.00 O ATOM 0 H GLU A 14 -0.613 1.087 -1.822 1.00 0.00 H new ATOM 0 HA GLU A 14 2.220 1.809 -2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.029 2.518 -0.230 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.499 3.371 -0.315 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.767 3.446 -2.970 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.818 3.433 -2.222 1.00 0.00 H new ATOM 249 N ASN A 15 1.368 -0.053 0.338 1.00 0.00 N ATOM 250 CA ASN A 15 1.976 -0.894 1.416 1.00 0.00 C ATOM 251 C ASN A 15 3.142 -1.705 0.838 1.00 0.00 C ATOM 252 O ASN A 15 4.228 -1.707 1.381 1.00 0.00 O ATOM 253 CB ASN A 15 0.851 -1.821 1.898 1.00 0.00 C ATOM 254 CG ASN A 15 1.426 -2.944 2.771 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.043 -4.089 2.631 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.336 -2.669 3.667 1.00 0.00 N ATOM 0 H ASN A 15 0.357 -0.146 0.237 1.00 0.00 H new ATOM 0 HA ASN A 15 2.373 -0.296 2.237 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.117 -1.249 2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.329 -2.248 1.041 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.723 -3.414 4.246 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.660 -1.709 3.787 1.00 0.00 H new ATOM 263 N TRP A 16 2.928 -2.371 -0.272 1.00 0.00 N ATOM 264 CA TRP A 16 4.033 -3.160 -0.895 1.00 0.00 C ATOM 265 C TRP A 16 5.116 -2.202 -1.405 1.00 0.00 C ATOM 266 O TRP A 16 6.292 -2.414 -1.185 1.00 0.00 O ATOM 267 CB TRP A 16 3.386 -3.925 -2.061 1.00 0.00 C ATOM 268 CG TRP A 16 4.432 -4.269 -3.079 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.288 -5.313 -2.994 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.755 -3.575 -4.320 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.115 -5.304 -4.102 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.824 -4.255 -4.949 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.229 -2.434 -4.955 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.353 -3.820 -6.165 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.759 -1.993 -6.178 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.820 -2.686 -6.782 1.00 0.00 C ATOM 0 H TRP A 16 2.039 -2.401 -0.770 1.00 0.00 H new ATOM 0 HA TRP A 16 4.507 -3.844 -0.191 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.909 -4.834 -1.693 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.605 -3.318 -2.518 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.320 -6.035 -2.192 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.851 -5.990 -4.272 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.412 -1.894 -4.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.169 -4.357 -6.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.348 -1.116 -6.657 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.224 -2.343 -7.723 1.00 0.00 H new ATOM 287 N PHE A 17 4.720 -1.149 -2.084 1.00 0.00 N ATOM 288 CA PHE A 17 5.714 -0.166 -2.613 1.00 0.00 C ATOM 289 C PHE A 17 6.600 0.346 -1.471 1.00 0.00 C ATOM 290 O PHE A 17 7.810 0.299 -1.548 1.00 0.00 O ATOM 291 CB PHE A 17 4.873 0.971 -3.210 1.00 0.00 C ATOM 292 CG PHE A 17 5.740 2.191 -3.431 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.779 2.154 -4.371 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.504 3.356 -2.694 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.581 3.283 -4.569 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.307 4.485 -2.893 1.00 0.00 C ATOM 297 CZ PHE A 17 7.345 4.449 -3.832 1.00 0.00 C ATOM 0 H PHE A 17 3.746 -0.930 -2.294 1.00 0.00 H new ATOM 0 HA PHE A 17 6.380 -0.603 -3.357 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.432 0.652 -4.154 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.049 1.216 -2.540 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.960 1.255 -4.942 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.702 3.384 -1.971 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.383 3.255 -5.291 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.126 5.384 -2.322 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.963 5.321 -3.987 1.00 0.00 H new ATOM 307 N TRP A 18 6.004 0.825 -0.408 1.00 0.00 N ATOM 308 CA TRP A 18 6.812 1.330 0.742 1.00 0.00 C ATOM 309 C TRP A 18 7.595 0.175 1.381 1.00 0.00 C ATOM 310 O TRP A 18 8.739 0.328 1.759 1.00 0.00 O ATOM 311 CB TRP A 18 5.794 1.908 1.732 1.00 0.00 C ATOM 312 CG TRP A 18 5.232 3.188 1.190 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.916 3.446 1.019 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.943 4.382 0.747 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.771 4.719 0.497 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.993 5.337 0.313 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.306 4.726 0.681 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.380 6.588 -0.169 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.698 5.984 0.196 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.737 6.913 -0.228 1.00 0.00 C ATOM 0 H TRP A 18 4.993 0.888 -0.288 1.00 0.00 H new ATOM 0 HA TRP A 18 7.542 2.079 0.435 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.991 1.191 1.903 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.271 2.088 2.695 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.108 2.768 1.252 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.873 5.148 0.275 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.055 4.018 1.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.636 7.300 -0.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.747 6.238 0.149 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.046 7.879 -0.600 1.00 0.00 H new ATOM 331 N ASN A 19 6.985 -0.981 1.495 1.00 0.00 N ATOM 332 CA ASN A 19 7.690 -2.155 2.105 1.00 0.00 C ATOM 333 C ASN A 19 8.863 -2.623 1.225 1.00 0.00 C ATOM 334 O ASN A 19 9.834 -3.163 1.721 1.00 0.00 O ATOM 335 CB ASN A 19 6.624 -3.252 2.200 1.00 0.00 C ATOM 336 CG ASN A 19 7.062 -4.315 3.211 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.258 -4.019 4.371 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.221 -5.550 2.816 1.00 0.00 N ATOM 0 H ASN A 19 6.028 -1.163 1.192 1.00 0.00 H new ATOM 0 HA ASN A 19 8.118 -1.904 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.670 -2.820 2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.471 -3.708 1.222 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.510 -6.266 3.483 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.056 -5.799 1.841 1.00 0.00 H new ATOM 345 N VAL A 20 8.780 -2.434 -0.072 1.00 0.00 N ATOM 346 CA VAL A 20 9.890 -2.884 -0.973 1.00 0.00 C ATOM 347 C VAL A 20 10.787 -1.703 -1.400 1.00 0.00 C ATOM 348 O VAL A 20 11.817 -1.901 -2.017 1.00 0.00 O ATOM 349 CB VAL A 20 9.183 -3.515 -2.185 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.655 -2.428 -3.127 1.00 0.00 C ATOM 351 CG2 VAL A 20 10.167 -4.406 -2.949 1.00 0.00 C ATOM 0 H VAL A 20 7.993 -1.989 -0.544 1.00 0.00 H new ATOM 0 HA VAL A 20 10.556 -3.589 -0.475 1.00 0.00 H new ATOM 0 HB VAL A 20 8.344 -4.111 -1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.158 -2.894 -3.978 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.944 -1.797 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.486 -1.818 -3.481 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.664 -4.852 -3.807 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.009 -3.806 -3.294 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.530 -5.195 -2.291 1.00 0.00 H new ATOM 361 N THR A 21 10.412 -0.485 -1.085 1.00 0.00 N ATOM 362 CA THR A 21 11.254 0.689 -1.488 1.00 0.00 C ATOM 363 C THR A 21 11.944 1.321 -0.270 1.00 0.00 C ATOM 364 O THR A 21 13.024 1.867 -0.384 1.00 0.00 O ATOM 365 CB THR A 21 10.278 1.681 -2.133 1.00 0.00 C ATOM 366 OG1 THR A 21 9.642 1.060 -3.241 1.00 0.00 O ATOM 367 CG2 THR A 21 11.036 2.921 -2.614 1.00 0.00 C ATOM 0 H THR A 21 9.563 -0.253 -0.569 1.00 0.00 H new ATOM 0 HA THR A 21 12.051 0.396 -2.171 1.00 0.00 H new ATOM 0 HB THR A 21 9.531 1.980 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.767 0.716 -2.965 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.336 3.621 -3.071 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.526 3.399 -1.766 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.786 2.627 -3.348 1.00 0.00 H new ATOM 375 N LEU A 22 11.335 1.253 0.887 1.00 0.00 N ATOM 376 CA LEU A 22 11.968 1.855 2.105 1.00 0.00 C ATOM 377 C LEU A 22 13.120 0.979 2.608 1.00 0.00 C ATOM 378 O LEU A 22 14.120 1.478 3.087 1.00 0.00 O ATOM 379 CB LEU A 22 10.856 1.930 3.158 1.00 0.00 C ATOM 380 CG LEU A 22 9.824 2.990 2.757 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.596 2.877 3.665 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.435 4.387 2.903 1.00 0.00 C ATOM 0 H LEU A 22 10.430 0.809 1.043 1.00 0.00 H new ATOM 0 HA LEU A 22 12.388 2.837 1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.372 0.959 3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.281 2.175 4.131 1.00 0.00 H new ATOM 0 HG LEU A 22 9.529 2.830 1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.862 3.631 3.380 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.157 1.885 3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.894 3.035 4.702 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.699 5.138 2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.733 4.547 3.939 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.309 4.471 2.257 1.00 0.00 H new ATOM 394 N ARG A 23 12.987 -0.319 2.501 1.00 0.00 N ATOM 395 CA ARG A 23 14.077 -1.233 2.973 1.00 0.00 C ATOM 396 C ARG A 23 15.396 -0.931 2.239 1.00 0.00 C ATOM 397 O ARG A 23 16.400 -0.675 2.878 1.00 0.00 O ATOM 398 CB ARG A 23 13.591 -2.656 2.663 1.00 0.00 C ATOM 399 CG ARG A 23 13.683 -3.517 3.927 1.00 0.00 C ATOM 400 CD ARG A 23 14.403 -4.832 3.606 1.00 0.00 C ATOM 401 NE ARG A 23 15.696 -4.757 4.345 1.00 0.00 N ATOM 402 CZ ARG A 23 16.809 -4.537 3.697 1.00 0.00 C ATOM 403 NH1 ARG A 23 17.474 -5.539 3.184 1.00 0.00 N ATOM 404 NH2 ARG A 23 17.254 -3.316 3.563 1.00 0.00 N ATOM 0 H ARG A 23 12.171 -0.788 2.107 1.00 0.00 H new ATOM 0 HA ARG A 23 14.277 -1.104 4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.563 -2.630 2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.196 -3.093 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.221 -2.978 4.707 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.684 -3.723 4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.815 -5.692 3.927 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.567 -4.940 2.534 1.00 0.00 H new ATOM 0 HE ARG A 23 15.712 -4.878 5.358 1.00 0.00 H new ATOM 0 HH11 ARG A 23 17.124 -6.491 3.290 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.343 -5.369 2.678 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.733 -2.536 3.964 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.123 -3.142 3.057 1.00 0.00 H new ATOM 418 N PRO A 24 15.360 -0.964 0.921 1.00 0.00 N ATOM 419 CA PRO A 24 16.582 -0.677 0.123 1.00 0.00 C ATOM 420 C PRO A 24 16.897 0.829 0.138 1.00 0.00 C ATOM 421 O PRO A 24 16.304 1.585 0.884 1.00 0.00 O ATOM 422 CB PRO A 24 16.211 -1.147 -1.282 1.00 0.00 C ATOM 423 CG PRO A 24 14.720 -1.067 -1.341 1.00 0.00 C ATOM 424 CD PRO A 24 14.204 -1.267 0.061 1.00 0.00 C ATOM 0 HA PRO A 24 17.473 -1.172 0.510 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.670 -0.515 -2.043 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.558 -2.165 -1.461 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.402 -0.101 -1.733 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.321 -1.829 -2.010 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.365 -0.605 0.274 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.851 -2.287 0.213 1.00 0.00 H new ATOM 432 N GLU A 25 17.828 1.261 -0.684 1.00 0.00 N ATOM 433 CA GLU A 25 18.199 2.714 -0.736 1.00 0.00 C ATOM 434 C GLU A 25 18.723 3.188 0.631 1.00 0.00 C ATOM 435 O GLU A 25 19.188 2.398 1.434 1.00 0.00 O ATOM 436 CB GLU A 25 16.906 3.449 -1.119 1.00 0.00 C ATOM 437 CG GLU A 25 17.215 4.522 -2.168 1.00 0.00 C ATOM 438 CD GLU A 25 16.490 5.819 -1.802 1.00 0.00 C ATOM 439 OE1 GLU A 25 15.333 5.952 -2.166 1.00 0.00 O ATOM 440 OE2 GLU A 25 17.107 6.657 -1.164 1.00 0.00 O ATOM 0 H GLU A 25 18.350 0.664 -1.326 1.00 0.00 H new ATOM 0 HA GLU A 25 18.996 2.908 -1.454 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.176 2.741 -1.512 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.461 3.907 -0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.290 4.696 -2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.899 4.183 -3.155 1.00 0.00 H new ATOM 447 N ARG A 26 18.656 4.471 0.897 1.00 0.00 N ATOM 448 CA ARG A 26 19.150 4.998 2.209 1.00 0.00 C ATOM 449 C ARG A 26 17.971 5.450 3.093 1.00 0.00 C ATOM 450 O ARG A 26 16.859 5.010 2.841 1.00 0.00 O ATOM 451 CB ARG A 26 20.058 6.185 1.845 1.00 0.00 C ATOM 452 CG ARG A 26 19.243 7.276 1.137 1.00 0.00 C ATOM 453 CD ARG A 26 19.657 8.654 1.664 1.00 0.00 C ATOM 454 NE ARG A 26 19.020 8.764 3.009 1.00 0.00 N ATOM 455 CZ ARG A 26 18.523 9.905 3.408 1.00 0.00 C ATOM 456 NH1 ARG A 26 19.308 10.940 3.568 1.00 0.00 N ATOM 457 NH2 ARG A 26 17.243 10.007 3.651 1.00 0.00 N ATOM 458 OXT ARG A 26 18.203 6.222 4.011 1.00 0.00 O ATOM 0 H ARG A 26 18.281 5.176 0.262 1.00 0.00 H new ATOM 0 HA ARG A 26 19.686 4.241 2.782 1.00 0.00 H new ATOM 0 HB2 ARG A 26 20.518 6.591 2.746 1.00 0.00 H new ATOM 0 HB3 ARG A 26 20.868 5.848 1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 26 19.406 7.224 0.060 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.178 7.116 1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 26 20.741 8.740 1.733 1.00 0.00 H new ATOM 0 HD3 ARG A 26 19.316 9.449 1.000 1.00 0.00 H new ATOM 0 HE ARG A 26 18.972 7.947 3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 26 20.307 10.856 3.381 1.00 0.00 H new ATOM 0 HH12 ARG A 26 18.921 11.831 3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.635 9.197 3.529 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.852 10.896 3.963 1.00 0.00 H new TER 472 ARG A 26