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 Set 1.1: A 15 ASN : amide:sc= -0.284 X(o=-0.28,f=0.0062) USER MOD Set 1.2: A 19 ASN : amide:sc= 0 X(o=-0.28,f=0.0062) 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= -0.185 K(o=-0.19,f=-2.7!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 74:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.098 -1.948 -5.340 1.00 0.00 N ATOM 2 CA ARG A 1 -16.919 -0.715 -5.143 1.00 0.00 C ATOM 3 C ARG A 1 -17.477 -0.672 -3.713 1.00 0.00 C ATOM 4 O ARG A 1 -18.656 -0.876 -3.487 1.00 0.00 O ATOM 5 CB ARG A 1 -18.052 -0.821 -6.172 1.00 0.00 C ATOM 6 CG ARG A 1 -18.741 0.539 -6.319 1.00 0.00 C ATOM 7 CD ARG A 1 -19.799 0.459 -7.423 1.00 0.00 C ATOM 8 NE ARG A 1 -20.489 1.779 -7.393 1.00 0.00 N ATOM 9 CZ ARG A 1 -21.745 1.852 -7.044 1.00 0.00 C ATOM 10 NH1 ARG A 1 -22.066 1.972 -5.782 1.00 0.00 N ATOM 11 NH2 ARG A 1 -22.679 1.805 -7.957 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.726 -1.966 -6.311 1.00 0.00 H new ATOM 0 H2 ARG A 1 -15.306 -1.949 -4.666 1.00 0.00 H new ATOM 0 H3 ARG A 1 -16.690 -2.788 -5.181 1.00 0.00 H new ATOM 0 HA ARG A 1 -16.337 0.197 -5.278 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.654 -1.144 -7.134 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.774 -1.574 -5.856 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -19.205 0.827 -5.376 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.006 1.307 -6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -19.342 0.275 -8.395 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -20.499 -0.356 -7.240 1.00 0.00 H new ATOM 0 HE ARG A 1 -19.980 2.626 -7.645 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -21.335 2.009 -5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -23.047 2.029 -5.508 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -22.426 1.711 -8.941 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -23.661 1.862 -7.686 1.00 0.00 H new ATOM 24 N SER A 2 -16.634 -0.408 -2.742 1.00 0.00 N ATOM 25 CA SER A 2 -17.108 -0.348 -1.325 1.00 0.00 C ATOM 26 C SER A 2 -16.131 0.471 -0.472 1.00 0.00 C ATOM 27 O SER A 2 -14.968 0.604 -0.805 1.00 0.00 O ATOM 28 CB SER A 2 -17.145 -1.802 -0.849 1.00 0.00 C ATOM 29 OG SER A 2 -18.357 -2.035 -0.144 1.00 0.00 O ATOM 0 H SER A 2 -15.638 -0.232 -2.872 1.00 0.00 H new ATOM 0 HA SER A 2 -18.084 0.131 -1.241 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.071 -2.478 -1.701 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.291 -2.007 -0.204 1.00 0.00 H new ATOM 0 HG SER A 2 -18.384 -2.966 0.161 1.00 0.00 H new ATOM 35 N ALA A 3 -16.596 1.016 0.625 1.00 0.00 N ATOM 36 CA ALA A 3 -15.701 1.832 1.510 1.00 0.00 C ATOM 37 C ALA A 3 -14.580 0.966 2.107 1.00 0.00 C ATOM 38 O ALA A 3 -13.491 1.445 2.365 1.00 0.00 O ATOM 39 CB ALA A 3 -16.612 2.364 2.617 1.00 0.00 C ATOM 0 H ALA A 3 -17.560 0.932 0.949 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.212 2.634 0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.028 2.973 3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.403 2.971 2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.055 1.527 3.157 1.00 0.00 H new ATOM 45 N LEU A 4 -14.839 -0.299 2.332 1.00 0.00 N ATOM 46 CA LEU A 4 -13.788 -1.194 2.915 1.00 0.00 C ATOM 47 C LEU A 4 -13.121 -2.055 1.827 1.00 0.00 C ATOM 48 O LEU A 4 -12.345 -2.943 2.126 1.00 0.00 O ATOM 49 CB LEU A 4 -14.533 -2.080 3.924 1.00 0.00 C ATOM 50 CG LEU A 4 -15.538 -2.983 3.196 1.00 0.00 C ATOM 51 CD1 LEU A 4 -15.112 -4.446 3.337 1.00 0.00 C ATOM 52 CD2 LEU A 4 -16.929 -2.797 3.808 1.00 0.00 C ATOM 0 H LEU A 4 -15.732 -0.751 2.138 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.987 -0.621 3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.820 -2.690 4.479 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -15.053 -1.457 4.651 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.565 -2.714 2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.827 -5.085 2.819 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.123 -4.581 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.082 -4.716 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -17.643 -3.438 3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -16.900 -3.064 4.864 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.236 -1.756 3.705 1.00 0.00 H new ATOM 64 N VAL A 5 -13.412 -1.802 0.572 1.00 0.00 N ATOM 65 CA VAL A 5 -12.790 -2.610 -0.522 1.00 0.00 C ATOM 66 C VAL A 5 -11.706 -1.789 -1.233 1.00 0.00 C ATOM 67 O VAL A 5 -10.558 -2.185 -1.280 1.00 0.00 O ATOM 68 CB VAL A 5 -13.943 -2.952 -1.476 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.388 -3.513 -2.790 1.00 0.00 C ATOM 70 CG2 VAL A 5 -14.846 -4.004 -0.824 1.00 0.00 C ATOM 0 H VAL A 5 -14.052 -1.072 0.260 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.303 -3.511 -0.149 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.514 -2.047 -1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.213 -3.753 -3.461 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.743 -2.770 -3.259 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.812 -4.416 -2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.666 -4.249 -1.499 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.266 -4.903 -0.617 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.250 -3.609 0.108 1.00 0.00 H new ATOM 80 N ASN A 6 -12.061 -0.650 -1.784 1.00 0.00 N ATOM 81 CA ASN A 6 -11.048 0.198 -2.492 1.00 0.00 C ATOM 82 C ASN A 6 -9.962 0.665 -1.513 1.00 0.00 C ATOM 83 O ASN A 6 -8.790 0.670 -1.841 1.00 0.00 O ATOM 84 CB ASN A 6 -11.832 1.395 -3.049 1.00 0.00 C ATOM 85 CG ASN A 6 -11.135 1.941 -4.305 1.00 0.00 C ATOM 86 OD1 ASN A 6 -10.178 1.367 -4.788 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.578 3.037 -4.859 1.00 0.00 N ATOM 0 H ASN A 6 -13.008 -0.272 -1.774 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.540 -0.351 -3.285 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.851 1.092 -3.291 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.903 2.177 -2.293 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.122 3.408 -5.693 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.380 3.523 -4.458 1.00 0.00 H new ATOM 94 N SER A 7 -10.339 1.043 -0.311 1.00 0.00 N ATOM 95 CA SER A 7 -9.317 1.492 0.690 1.00 0.00 C ATOM 96 C SER A 7 -8.321 0.356 0.949 1.00 0.00 C ATOM 97 O SER A 7 -7.123 0.561 0.951 1.00 0.00 O ATOM 98 CB SER A 7 -10.102 1.823 1.961 1.00 0.00 C ATOM 99 OG SER A 7 -9.318 2.676 2.789 1.00 0.00 O ATOM 0 H SER A 7 -11.305 1.060 0.017 1.00 0.00 H new ATOM 0 HA SER A 7 -8.747 2.354 0.343 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.043 2.310 1.705 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.353 0.907 2.496 1.00 0.00 H new ATOM 0 HG SER A 7 -9.819 2.892 3.603 1.00 0.00 H new ATOM 105 N TYR A 8 -8.813 -0.846 1.142 1.00 0.00 N ATOM 106 CA TYR A 8 -7.900 -2.006 1.373 1.00 0.00 C ATOM 107 C TYR A 8 -7.073 -2.258 0.104 1.00 0.00 C ATOM 108 O TYR A 8 -5.886 -2.512 0.168 1.00 0.00 O ATOM 109 CB TYR A 8 -8.828 -3.194 1.679 1.00 0.00 C ATOM 110 CG TYR A 8 -8.133 -4.496 1.348 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.035 -4.920 2.106 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.586 -5.276 0.276 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.391 -6.123 1.794 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.942 -6.478 -0.036 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.845 -6.902 0.723 1.00 0.00 C ATOM 116 OH TYR A 8 -6.210 -8.087 0.415 1.00 0.00 O ATOM 0 H TYR A 8 -9.808 -1.071 1.149 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.196 -1.839 2.188 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.112 -3.182 2.731 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.747 -3.106 1.100 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.685 -4.319 2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.433 -4.949 -0.310 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.544 -6.450 2.379 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.291 -7.079 -0.863 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.651 -8.504 -0.354 1.00 0.00 H new ATOM 126 N LEU A 9 -7.699 -2.176 -1.048 1.00 0.00 N ATOM 127 CA LEU A 9 -6.959 -2.393 -2.329 1.00 0.00 C ATOM 128 C LEU A 9 -5.866 -1.328 -2.482 1.00 0.00 C ATOM 129 O LEU A 9 -4.730 -1.634 -2.798 1.00 0.00 O ATOM 130 CB LEU A 9 -8.017 -2.256 -3.435 1.00 0.00 C ATOM 131 CG LEU A 9 -8.300 -3.626 -4.066 1.00 0.00 C ATOM 132 CD1 LEU A 9 -7.018 -4.184 -4.692 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.805 -4.594 -2.992 1.00 0.00 C ATOM 0 H LEU A 9 -8.692 -1.968 -1.154 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.466 -3.365 -2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.936 -1.841 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.669 -1.560 -4.198 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.060 -3.512 -4.839 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.225 -5.157 -5.138 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.661 -3.500 -5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.255 -4.293 -3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.005 -5.566 -3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.048 -4.703 -2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.722 -4.203 -2.552 1.00 0.00 H new ATOM 145 N TRP A 10 -6.201 -0.082 -2.241 1.00 0.00 N ATOM 146 CA TRP A 10 -5.185 1.009 -2.349 1.00 0.00 C ATOM 147 C TRP A 10 -4.130 0.842 -1.246 1.00 0.00 C ATOM 148 O TRP A 10 -2.945 0.928 -1.499 1.00 0.00 O ATOM 149 CB TRP A 10 -5.977 2.316 -2.166 1.00 0.00 C ATOM 150 CG TRP A 10 -5.074 3.395 -1.649 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.193 4.100 -2.396 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.947 3.895 -0.286 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.532 4.998 -1.577 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.963 4.910 -0.268 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.584 3.567 0.924 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.623 5.576 0.910 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.245 4.236 2.111 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.266 5.238 2.103 1.00 0.00 C ATOM 0 H TRP A 10 -7.136 0.225 -1.974 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.654 0.998 -3.301 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.415 2.621 -3.116 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.802 2.157 -1.471 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.032 3.981 -3.457 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.814 5.646 -1.901 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.339 2.795 0.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.868 6.348 0.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.741 3.977 3.035 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.009 5.749 3.019 1.00 0.00 H new ATOM 169 N GLN A 11 -4.556 0.597 -0.027 1.00 0.00 N ATOM 170 CA GLN A 11 -3.580 0.417 1.096 1.00 0.00 C ATOM 171 C GLN A 11 -2.564 -0.679 0.743 1.00 0.00 C ATOM 172 O GLN A 11 -1.389 -0.563 1.034 1.00 0.00 O ATOM 173 CB GLN A 11 -4.427 0.000 2.304 1.00 0.00 C ATOM 174 CG GLN A 11 -3.577 0.047 3.577 1.00 0.00 C ATOM 175 CD GLN A 11 -4.441 -0.328 4.787 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.968 -1.422 4.857 1.00 0.00 O ATOM 177 NE2 GLN A 11 -4.609 0.539 5.750 1.00 0.00 N ATOM 0 H GLN A 11 -5.538 0.514 0.238 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.011 1.325 1.297 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.285 0.665 2.404 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.819 -1.006 2.155 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.736 -0.641 3.491 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.159 1.045 3.711 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.168 1.457 5.693 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.181 0.298 6.559 1.00 0.00 H new ATOM 186 N ARG A 12 -3.014 -1.737 0.108 1.00 0.00 N ATOM 187 CA ARG A 12 -2.082 -2.842 -0.278 1.00 0.00 C ATOM 188 C ARG A 12 -1.085 -2.357 -1.339 1.00 0.00 C ATOM 189 O ARG A 12 0.078 -2.714 -1.313 1.00 0.00 O ATOM 190 CB ARG A 12 -2.983 -3.942 -0.850 1.00 0.00 C ATOM 191 CG ARG A 12 -2.228 -5.276 -0.861 1.00 0.00 C ATOM 192 CD ARG A 12 -1.818 -5.628 -2.297 1.00 0.00 C ATOM 193 NE ARG A 12 -3.097 -5.892 -3.021 1.00 0.00 N ATOM 194 CZ ARG A 12 -3.792 -6.968 -2.761 1.00 0.00 C ATOM 195 NH1 ARG A 12 -3.412 -8.123 -3.245 1.00 0.00 N ATOM 196 NH2 ARG A 12 -4.866 -6.886 -2.019 1.00 0.00 N ATOM 0 H ARG A 12 -3.988 -1.881 -0.159 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.493 -3.195 0.568 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.889 -4.031 -0.251 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.294 -3.681 -1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.344 -5.210 -0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.858 -6.064 -0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.266 -4.810 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.168 -6.502 -2.317 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.430 -5.230 -3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.575 -8.183 -3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.953 -8.964 -3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.160 -5.984 -1.645 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.410 -7.724 -1.815 1.00 0.00 H new ATOM 210 N TRP A 13 -1.530 -1.543 -2.271 1.00 0.00 N ATOM 211 CA TRP A 13 -0.605 -1.031 -3.332 1.00 0.00 C ATOM 212 C TRP A 13 0.525 -0.213 -2.684 1.00 0.00 C ATOM 213 O TRP A 13 1.683 -0.371 -3.019 1.00 0.00 O ATOM 214 CB TRP A 13 -1.496 -0.182 -4.271 1.00 0.00 C ATOM 215 CG TRP A 13 -1.043 1.249 -4.325 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.739 2.298 -3.832 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.179 1.804 -4.900 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.024 3.459 -4.061 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.165 3.206 -4.717 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.285 1.232 -5.553 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.212 4.013 -5.165 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.340 2.041 -6.006 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.303 3.428 -5.812 1.00 0.00 C ATOM 0 H TRP A 13 -2.492 -1.213 -2.341 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.112 -1.824 -3.894 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.476 -0.608 -5.274 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.530 -0.224 -3.927 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.698 2.239 -3.339 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.336 4.388 -3.780 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.324 0.164 -5.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.179 5.082 -5.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.185 1.591 -6.507 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.118 4.045 -6.162 1.00 0.00 H new ATOM 234 N GLU A 14 0.198 0.646 -1.751 1.00 0.00 N ATOM 235 CA GLU A 14 1.258 1.456 -1.078 1.00 0.00 C ATOM 236 C GLU A 14 2.063 0.565 -0.128 1.00 0.00 C ATOM 237 O GLU A 14 3.270 0.684 -0.034 1.00 0.00 O ATOM 238 CB GLU A 14 0.509 2.544 -0.307 1.00 0.00 C ATOM 239 CG GLU A 14 0.258 3.735 -1.236 1.00 0.00 C ATOM 240 CD GLU A 14 0.258 5.036 -0.429 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.278 5.346 0.165 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.761 5.705 -0.424 1.00 0.00 O ATOM 0 H GLU A 14 -0.753 0.821 -1.428 1.00 0.00 H new ATOM 0 HA GLU A 14 1.965 1.889 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.437 2.155 0.069 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.091 2.859 0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.028 3.775 -2.006 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.697 3.614 -1.747 1.00 0.00 H new ATOM 249 N ASN A 15 1.406 -0.340 0.562 1.00 0.00 N ATOM 250 CA ASN A 15 2.134 -1.257 1.497 1.00 0.00 C ATOM 251 C ASN A 15 3.267 -1.966 0.746 1.00 0.00 C ATOM 252 O ASN A 15 4.388 -2.020 1.215 1.00 0.00 O ATOM 253 CB ASN A 15 1.089 -2.269 1.975 1.00 0.00 C ATOM 254 CG ASN A 15 1.626 -3.018 3.199 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.199 -2.772 4.308 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.551 -3.924 3.046 1.00 0.00 N ATOM 0 H ASN A 15 0.397 -0.482 0.517 1.00 0.00 H new ATOM 0 HA ASN A 15 2.582 -0.723 2.335 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.160 -1.757 2.227 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.858 -2.974 1.176 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.914 -4.424 3.857 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.912 -4.133 2.115 1.00 0.00 H new ATOM 263 N TRP A 16 2.986 -2.492 -0.422 1.00 0.00 N ATOM 264 CA TRP A 16 4.054 -3.178 -1.213 1.00 0.00 C ATOM 265 C TRP A 16 5.090 -2.140 -1.665 1.00 0.00 C ATOM 266 O TRP A 16 6.282 -2.352 -1.554 1.00 0.00 O ATOM 267 CB TRP A 16 3.335 -3.803 -2.419 1.00 0.00 C ATOM 268 CG TRP A 16 4.303 -3.975 -3.551 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.225 -4.960 -3.644 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.466 -3.148 -4.740 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.942 -4.793 -4.816 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.510 -3.690 -5.526 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.815 -1.992 -5.209 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.895 -3.106 -6.732 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.200 -1.403 -6.423 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.239 -1.959 -7.183 1.00 0.00 C ATOM 0 H TRP A 16 2.065 -2.476 -0.860 1.00 0.00 H new ATOM 0 HA TRP A 16 4.583 -3.938 -0.638 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.910 -4.768 -2.141 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.506 -3.167 -2.730 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.377 -5.748 -2.922 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.697 -5.409 -5.118 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.014 -1.555 -4.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.696 -3.538 -7.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.693 -0.516 -6.774 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.531 -1.501 -8.116 1.00 0.00 H new ATOM 287 N PHE A 17 4.632 -1.013 -2.161 1.00 0.00 N ATOM 288 CA PHE A 17 5.573 0.055 -2.612 1.00 0.00 C ATOM 289 C PHE A 17 6.508 0.436 -1.455 1.00 0.00 C ATOM 290 O PHE A 17 7.712 0.495 -1.615 1.00 0.00 O ATOM 291 CB PHE A 17 4.670 1.232 -3.008 1.00 0.00 C ATOM 292 CG PHE A 17 5.483 2.500 -3.121 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.445 2.632 -4.130 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.271 3.545 -2.214 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.196 3.808 -4.230 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.022 4.722 -2.315 1.00 0.00 C ATOM 297 CZ PHE A 17 6.984 4.854 -3.323 1.00 0.00 C ATOM 0 H PHE A 17 3.643 -0.790 -2.272 1.00 0.00 H new ATOM 0 HA PHE A 17 6.207 -0.257 -3.442 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.180 1.020 -3.958 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.883 1.361 -2.265 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.607 1.826 -4.831 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.528 3.443 -1.437 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.939 3.909 -5.007 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.859 5.528 -1.615 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.563 5.762 -3.401 1.00 0.00 H new ATOM 307 N TRP A 18 5.959 0.677 -0.287 1.00 0.00 N ATOM 308 CA TRP A 18 6.811 1.036 0.889 1.00 0.00 C ATOM 309 C TRP A 18 7.692 -0.156 1.283 1.00 0.00 C ATOM 310 O TRP A 18 8.842 0.009 1.630 1.00 0.00 O ATOM 311 CB TRP A 18 5.836 1.370 2.022 1.00 0.00 C ATOM 312 CG TRP A 18 5.124 2.655 1.730 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.783 2.822 1.779 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.684 3.948 1.355 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.482 4.130 1.448 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.619 4.864 1.182 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.995 4.411 1.147 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.847 6.191 0.816 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.229 5.747 0.780 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.156 6.634 0.615 1.00 0.00 C ATOM 0 H TRP A 18 4.957 0.640 -0.099 1.00 0.00 H new ATOM 0 HA TRP A 18 7.473 1.873 0.668 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.112 0.563 2.138 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.377 1.452 2.965 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.064 2.058 2.035 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.535 4.506 1.406 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.828 3.735 1.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.017 6.871 0.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.240 6.092 0.624 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.342 7.660 0.332 1.00 0.00 H new ATOM 331 N ASN A 19 7.156 -1.355 1.233 1.00 0.00 N ATOM 332 CA ASN A 19 7.962 -2.561 1.609 1.00 0.00 C ATOM 333 C ASN A 19 9.281 -2.604 0.819 1.00 0.00 C ATOM 334 O ASN A 19 10.328 -2.874 1.375 1.00 0.00 O ATOM 335 CB ASN A 19 7.083 -3.768 1.253 1.00 0.00 C ATOM 336 CG ASN A 19 6.713 -4.532 2.530 1.00 0.00 C ATOM 337 OD1 ASN A 19 5.572 -4.529 2.946 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.636 -5.193 3.174 1.00 0.00 N ATOM 0 H ASN A 19 6.196 -1.549 0.948 1.00 0.00 H new ATOM 0 HA ASN A 19 8.230 -2.551 2.665 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.180 -3.434 0.743 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.613 -4.426 0.565 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.398 -5.705 4.024 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.595 -5.198 2.828 1.00 0.00 H new ATOM 345 N VAL A 20 9.240 -2.336 -0.465 1.00 0.00 N ATOM 346 CA VAL A 20 10.502 -2.363 -1.279 1.00 0.00 C ATOM 347 C VAL A 20 11.214 -0.998 -1.241 1.00 0.00 C ATOM 348 O VAL A 20 12.419 -0.923 -1.390 1.00 0.00 O ATOM 349 CB VAL A 20 10.084 -2.723 -2.718 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.499 -4.138 -2.746 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.033 -1.734 -3.240 1.00 0.00 C ATOM 0 H VAL A 20 8.394 -2.101 -0.984 1.00 0.00 H new ATOM 0 HA VAL A 20 11.207 -3.092 -0.880 1.00 0.00 H new ATOM 0 HB VAL A 20 10.966 -2.672 -3.356 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.204 -4.390 -3.765 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.249 -4.849 -2.399 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.627 -4.184 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.751 -2.006 -4.257 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.152 -1.767 -2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.448 -0.726 -3.235 1.00 0.00 H new ATOM 361 N THR A 21 10.488 0.076 -1.036 1.00 0.00 N ATOM 362 CA THR A 21 11.139 1.426 -0.985 1.00 0.00 C ATOM 363 C THR A 21 11.835 1.634 0.366 1.00 0.00 C ATOM 364 O THR A 21 12.880 2.252 0.444 1.00 0.00 O ATOM 365 CB THR A 21 9.999 2.437 -1.172 1.00 0.00 C ATOM 366 OG1 THR A 21 9.419 2.260 -2.457 1.00 0.00 O ATOM 367 CG2 THR A 21 10.543 3.863 -1.055 1.00 0.00 C ATOM 0 H THR A 21 9.477 0.077 -0.902 1.00 0.00 H new ATOM 0 HA THR A 21 11.905 1.538 -1.753 1.00 0.00 H new ATOM 0 HB THR A 21 9.246 2.275 -0.401 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.878 1.443 -2.462 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.729 4.575 -1.189 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.989 4.003 -0.070 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.299 4.028 -1.823 1.00 0.00 H new ATOM 375 N LEU A 22 11.265 1.120 1.425 1.00 0.00 N ATOM 376 CA LEU A 22 11.891 1.283 2.773 1.00 0.00 C ATOM 377 C LEU A 22 13.038 0.283 2.940 1.00 0.00 C ATOM 378 O LEU A 22 14.184 0.665 3.056 1.00 0.00 O ATOM 379 CB LEU A 22 10.774 1.000 3.789 1.00 0.00 C ATOM 380 CG LEU A 22 9.696 2.087 3.703 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.502 1.691 4.574 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.266 3.419 4.200 1.00 0.00 C ATOM 0 H LEU A 22 10.392 0.593 1.415 1.00 0.00 H new ATOM 0 HA LEU A 22 12.309 2.280 2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.333 0.023 3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.188 0.967 4.797 1.00 0.00 H new ATOM 0 HG LEU A 22 9.374 2.194 2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.735 2.463 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.092 0.745 4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.827 1.583 5.609 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.498 4.190 4.138 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.590 3.312 5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.117 3.704 3.581 1.00 0.00 H new ATOM 394 N ARG A 23 12.728 -0.991 2.946 1.00 0.00 N ATOM 395 CA ARG A 23 13.783 -2.047 3.102 1.00 0.00 C ATOM 396 C ARG A 23 14.674 -1.755 4.324 1.00 0.00 C ATOM 397 O ARG A 23 15.765 -1.233 4.185 1.00 0.00 O ATOM 398 CB ARG A 23 14.603 -1.998 1.805 1.00 0.00 C ATOM 399 CG ARG A 23 13.810 -2.647 0.666 1.00 0.00 C ATOM 400 CD ARG A 23 14.225 -4.115 0.521 1.00 0.00 C ATOM 401 NE ARG A 23 13.356 -4.655 -0.564 1.00 0.00 N ATOM 402 CZ ARG A 23 12.423 -5.527 -0.285 1.00 0.00 C ATOM 403 NH1 ARG A 23 11.447 -5.202 0.524 1.00 0.00 N ATOM 404 NH2 ARG A 23 12.471 -6.724 -0.810 1.00 0.00 N ATOM 0 H ARG A 23 11.778 -1.350 2.848 1.00 0.00 H new ATOM 0 HA ARG A 23 13.347 -3.032 3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.840 -0.965 1.553 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.551 -2.518 1.943 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.741 -2.579 0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.992 -2.114 -0.267 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.280 -4.203 0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.078 -4.661 1.453 1.00 0.00 H new ATOM 0 HE ARG A 23 13.490 -4.343 -1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.415 -4.269 0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.718 -5.881 0.743 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.236 -6.976 -1.436 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.744 -7.406 -0.593 1.00 0.00 H new ATOM 418 N PRO A 24 14.174 -2.103 5.488 1.00 0.00 N ATOM 419 CA PRO A 24 14.935 -1.877 6.744 1.00 0.00 C ATOM 420 C PRO A 24 16.044 -2.932 6.905 1.00 0.00 C ATOM 421 O PRO A 24 15.944 -3.836 7.715 1.00 0.00 O ATOM 422 CB PRO A 24 13.874 -2.021 7.833 1.00 0.00 C ATOM 423 CG PRO A 24 12.809 -2.890 7.239 1.00 0.00 C ATOM 424 CD PRO A 24 12.868 -2.728 5.740 1.00 0.00 C ATOM 0 HA PRO A 24 15.439 -0.911 6.773 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.293 -2.472 8.732 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.473 -1.049 8.121 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.966 -3.932 7.518 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.827 -2.604 7.616 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.784 -3.689 5.233 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.052 -2.103 5.376 1.00 0.00 H new ATOM 432 N GLU A 25 17.100 -2.817 6.138 1.00 0.00 N ATOM 433 CA GLU A 25 18.221 -3.804 6.239 1.00 0.00 C ATOM 434 C GLU A 25 19.361 -3.237 7.098 1.00 0.00 C ATOM 435 O GLU A 25 19.395 -2.055 7.395 1.00 0.00 O ATOM 436 CB GLU A 25 18.689 -4.029 4.797 1.00 0.00 C ATOM 437 CG GLU A 25 17.807 -5.090 4.131 1.00 0.00 C ATOM 438 CD GLU A 25 18.367 -5.439 2.749 1.00 0.00 C ATOM 439 OE1 GLU A 25 19.213 -6.315 2.679 1.00 0.00 O ATOM 440 OE2 GLU A 25 17.938 -4.825 1.783 1.00 0.00 O ATOM 0 H GLU A 25 17.235 -2.081 5.445 1.00 0.00 H new ATOM 0 HA GLU A 25 17.906 -4.734 6.713 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.638 -3.095 4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.731 -4.349 4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.766 -5.984 4.753 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.786 -4.720 4.037 1.00 0.00 H new ATOM 447 N ARG A 26 20.291 -4.079 7.497 1.00 0.00 N ATOM 448 CA ARG A 26 21.446 -3.619 8.342 1.00 0.00 C ATOM 449 C ARG A 26 20.956 -3.046 9.687 1.00 0.00 C ATOM 450 O ARG A 26 19.835 -3.346 10.072 1.00 0.00 O ATOM 451 CB ARG A 26 22.154 -2.539 7.508 1.00 0.00 C ATOM 452 CG ARG A 26 23.640 -2.883 7.377 1.00 0.00 C ATOM 453 CD ARG A 26 24.449 -2.050 8.376 1.00 0.00 C ATOM 454 NE ARG A 26 25.870 -2.421 8.123 1.00 0.00 N ATOM 455 CZ ARG A 26 26.613 -1.678 7.347 1.00 0.00 C ATOM 456 NH1 ARG A 26 26.575 -1.847 6.050 1.00 0.00 N ATOM 457 NH2 ARG A 26 27.390 -0.764 7.867 1.00 0.00 N ATOM 458 OXT ARG A 26 21.719 -2.329 10.316 1.00 0.00 O ATOM 0 H ARG A 26 20.299 -5.074 7.271 1.00 0.00 H new ATOM 0 HA ARG A 26 22.116 -4.442 8.591 1.00 0.00 H new ATOM 0 HB2 ARG A 26 21.698 -2.471 6.520 1.00 0.00 H new ATOM 0 HB3 ARG A 26 22.036 -1.564 7.982 1.00 0.00 H new ATOM 0 HG2 ARG A 26 23.796 -3.946 7.564 1.00 0.00 H new ATOM 0 HG3 ARG A 26 23.982 -2.684 6.361 1.00 0.00 H new ATOM 0 HD2 ARG A 26 24.286 -0.983 8.224 1.00 0.00 H new ATOM 0 HD3 ARG A 26 24.159 -2.273 9.403 1.00 0.00 H new ATOM 0 HE ARG A 26 26.263 -3.256 8.556 1.00 0.00 H new ATOM 0 HH11 ARG A 26 25.966 -2.558 5.646 1.00 0.00 H new ATOM 0 HH12 ARG A 26 27.155 -1.267 5.443 1.00 0.00 H new ATOM 0 HH21 ARG A 26 27.416 -0.632 8.878 1.00 0.00 H new ATOM 0 HH22 ARG A 26 27.970 -0.183 7.262 1.00 0.00 H new TER 472 ARG A 26