USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 18 ASN : amide:sc= 0.358 K(o=1.7,f=-1.8!) USER MOD Set 1.2: A 21 TYR OH : rot -166:sc= 1.36 USER MOD Single : A 1 GLY N :NH3+ 177:sc= -3.96! (180deg=-3.99!) USER MOD Single : A 2 ASN : amide:sc= -0.187 X(o=-0.19,f=-0.23) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.98! C(o=-2!,f=-1.8!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 86:sc= 0.213 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.033 10.310 1.911 1.00 1.00 N ATOM 2 CA GLY A 1 6.508 8.937 1.867 1.00 1.00 C ATOM 3 C GLY A 1 6.799 8.413 3.275 1.00 1.00 C ATOM 4 O GLY A 1 7.069 7.226 3.455 1.00 1.00 O ATOM 0 H1 GLY A 1 5.891 10.659 0.942 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.132 10.349 2.429 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.736 10.905 2.394 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.761 8.305 1.387 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.411 8.880 1.260 1.00 1.00 H new ATOM 10 N ASN A 2 6.734 9.322 4.236 1.00 1.00 N ATOM 11 CA ASN A 2 6.988 8.967 5.621 1.00 1.00 C ATOM 12 C ASN A 2 5.812 8.148 6.156 1.00 1.00 C ATOM 13 O ASN A 2 5.953 7.418 7.136 1.00 1.00 O ATOM 14 CB ASN A 2 7.130 10.215 6.494 1.00 1.00 C ATOM 15 CG ASN A 2 5.783 10.919 6.667 1.00 1.00 C ATOM 16 OD1 ASN A 2 5.366 11.727 5.853 1.00 1.00 O ATOM 17 ND2 ASN A 2 5.127 10.569 7.770 1.00 1.00 N ATOM 0 H ASN A 2 6.509 10.305 4.082 1.00 1.00 H new ATOM 0 HA ASN A 2 7.915 8.395 5.657 1.00 1.00 H new ATOM 0 HB2 ASN A 2 7.527 9.937 7.470 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.847 10.900 6.042 1.00 1.00 H new ATOM 0 HD21 ASN A 2 4.218 10.983 7.976 1.00 1.00 H new ATOM 0 HD22 ASN A 2 5.533 9.886 8.410 1.00 1.00 H new ATOM 24 N ASP A 3 4.676 8.296 5.489 1.00 1.00 N ATOM 25 CA ASP A 3 3.476 7.579 5.886 1.00 1.00 C ATOM 26 C ASP A 3 3.235 6.421 4.915 1.00 1.00 C ATOM 27 O ASP A 3 3.504 6.542 3.721 1.00 1.00 O ATOM 28 CB ASP A 3 2.250 8.493 5.845 1.00 1.00 C ATOM 29 CG ASP A 3 1.991 9.286 7.128 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.489 8.663 8.088 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.302 10.496 7.119 1.00 1.00 O ATOM 0 H ASP A 3 4.562 8.902 4.676 1.00 1.00 H new ATOM 0 HA ASP A 3 3.621 7.215 6.903 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.366 9.195 5.019 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.371 7.887 5.627 1.00 1.00 H new ATOM 36 N TYR A 4 2.731 5.326 5.464 1.00 1.00 N ATOM 37 CA TYR A 4 2.450 4.148 4.662 1.00 1.00 C ATOM 38 C TYR A 4 1.681 3.103 5.472 1.00 1.00 C ATOM 39 O TYR A 4 1.032 3.435 6.463 1.00 1.00 O ATOM 40 CB TYR A 4 3.812 3.571 4.270 1.00 1.00 C ATOM 41 CG TYR A 4 4.862 3.643 5.381 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.787 2.783 6.458 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.884 4.567 5.306 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.774 2.851 7.504 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.871 4.635 6.352 1.00 1.00 C ATOM 46 CZ TYR A 4 6.768 3.774 7.399 1.00 1.00 C ATOM 47 OH TYR A 4 7.700 3.838 8.387 1.00 1.00 O ATOM 0 H TYR A 4 2.510 5.230 6.455 1.00 1.00 H new ATOM 0 HA TYR A 4 1.841 4.409 3.796 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.682 2.530 3.974 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.184 4.107 3.397 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.988 2.059 6.516 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.944 5.239 4.463 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.726 2.185 8.353 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.675 5.354 6.306 1.00 1.00 H new ATOM 0 HH TYR A 4 8.349 4.542 8.179 1.00 1.00 H new ATOM 57 N GLU A 5 1.779 1.861 5.021 1.00 1.00 N ATOM 58 CA GLU A 5 1.100 0.765 5.692 1.00 1.00 C ATOM 59 C GLU A 5 1.532 -0.574 5.092 1.00 1.00 C ATOM 60 O GLU A 5 0.769 -1.207 4.364 1.00 1.00 O ATOM 61 CB GLU A 5 -0.419 0.934 5.619 1.00 1.00 C ATOM 62 CG GLU A 5 -0.979 1.442 6.949 1.00 1.00 C ATOM 63 CD GLU A 5 -1.575 0.294 7.767 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.800 -0.629 8.097 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.792 0.367 8.043 1.00 1.00 O ATOM 0 H GLU A 5 2.318 1.589 4.199 1.00 1.00 H new ATOM 0 HA GLU A 5 1.384 0.778 6.744 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.673 1.634 4.823 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.883 -0.019 5.366 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.187 1.927 7.520 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -1.744 2.195 6.762 1.00 1.00 H new ATOM 72 N ASP A 6 2.755 -0.966 5.419 1.00 1.00 N ATOM 73 CA ASP A 6 3.297 -2.219 4.922 1.00 1.00 C ATOM 74 C ASP A 6 2.538 -3.386 5.555 1.00 1.00 C ATOM 75 O ASP A 6 2.796 -3.751 6.700 1.00 1.00 O ATOM 76 CB ASP A 6 4.776 -2.363 5.288 1.00 1.00 C ATOM 77 CG ASP A 6 5.716 -1.388 4.576 1.00 1.00 C ATOM 78 OD1 ASP A 6 6.188 -1.755 3.478 1.00 1.00 O ATOM 79 OD2 ASP A 6 5.942 -0.299 5.145 1.00 1.00 O ATOM 0 H ASP A 6 3.386 -0.438 6.022 1.00 1.00 H new ATOM 0 HA ASP A 6 3.191 -2.225 3.837 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.883 -2.227 6.364 1.00 1.00 H new ATOM 0 HB3 ASP A 6 5.093 -3.381 5.062 1.00 1.00 H new ATOM 84 N ARG A 7 1.615 -3.939 4.781 1.00 1.00 N ATOM 85 CA ARG A 7 0.816 -5.058 5.252 1.00 1.00 C ATOM 86 C ARG A 7 0.189 -5.798 4.068 1.00 1.00 C ATOM 87 O ARG A 7 0.581 -6.921 3.756 1.00 1.00 O ATOM 88 CB ARG A 7 -0.293 -4.585 6.194 1.00 1.00 C ATOM 89 CG ARG A 7 -0.072 -5.118 7.611 1.00 1.00 C ATOM 90 CD ARG A 7 -0.872 -4.306 8.632 1.00 1.00 C ATOM 91 NE ARG A 7 -0.032 -4.013 9.815 1.00 1.00 N ATOM 92 CZ ARG A 7 -0.481 -3.408 10.924 1.00 1.00 C ATOM 93 NH1 ARG A 7 -1.735 -2.940 10.970 1.00 1.00 N ATOM 94 NH2 ARG A 7 0.325 -3.272 11.986 1.00 1.00 N ATOM 0 H ARG A 7 1.403 -3.633 3.831 1.00 1.00 H new ATOM 0 HA ARG A 7 1.477 -5.732 5.797 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.320 -3.495 6.211 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.260 -4.922 5.821 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.370 -6.165 7.660 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.989 -5.076 7.858 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.216 -3.376 8.180 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.760 -4.861 8.935 1.00 1.00 H new ATOM 0 HE ARG A 7 0.950 -4.289 9.785 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -2.348 -3.044 10.161 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.077 -2.480 11.814 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.280 -3.629 11.951 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -0.016 -2.812 12.830 1.00 1.00 H new ATOM 108 N TYR A 8 -0.774 -5.137 3.442 1.00 1.00 N ATOM 109 CA TYR A 8 -1.459 -5.718 2.300 1.00 1.00 C ATOM 110 C TYR A 8 -0.562 -6.726 1.577 1.00 1.00 C ATOM 111 O TYR A 8 0.439 -6.349 0.972 1.00 1.00 O ATOM 112 CB TYR A 8 -1.763 -4.555 1.354 1.00 1.00 C ATOM 113 CG TYR A 8 -3.230 -4.465 0.929 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.786 -5.461 0.152 1.00 1.00 C ATOM 115 CD2 TYR A 8 -3.999 -3.389 1.324 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.167 -5.377 -0.248 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.380 -3.305 0.924 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.895 -4.303 0.158 1.00 1.00 C ATOM 119 OH TYR A 8 -7.199 -4.224 -0.219 1.00 1.00 O ATOM 0 H TYR A 8 -1.096 -4.205 3.704 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.359 -6.244 2.619 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.478 -3.621 1.839 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.143 -4.653 0.463 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.185 -6.304 -0.156 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.565 -2.610 1.933 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.614 -6.149 -0.856 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -5.992 -2.468 1.226 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.595 -3.405 0.144 1.00 1.00 H new ATOM 129 N TYR A 9 -0.955 -7.988 1.665 1.00 1.00 N ATOM 130 CA TYR A 9 -0.200 -9.053 1.027 1.00 1.00 C ATOM 131 C TYR A 9 0.156 -8.686 -0.415 1.00 1.00 C ATOM 132 O TYR A 9 -0.686 -8.774 -1.307 1.00 1.00 O ATOM 133 CB TYR A 9 -1.120 -10.276 1.017 1.00 1.00 C ATOM 134 CG TYR A 9 -2.608 -9.935 1.122 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.151 -9.579 2.340 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.408 -9.983 -0.002 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.551 -9.259 2.438 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.808 -9.663 0.096 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.311 -9.317 1.312 1.00 1.00 C ATOM 140 OH TYR A 9 -6.633 -9.014 1.405 1.00 1.00 O ATOM 0 H TYR A 9 -1.786 -8.297 2.168 1.00 1.00 H new ATOM 0 HA TYR A 9 0.732 -9.235 1.562 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.950 -10.838 0.099 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.848 -10.930 1.846 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.525 -9.541 3.220 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.983 -10.261 -0.955 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.988 -8.979 3.385 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.445 -9.697 -0.776 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.050 -9.097 0.522 1.00 1.00 H new ATOM 150 N ARG A 10 1.404 -8.280 -0.597 1.00 1.00 N ATOM 151 CA ARG A 10 1.881 -7.899 -1.916 1.00 1.00 C ATOM 152 C ARG A 10 2.229 -9.143 -2.735 1.00 1.00 C ATOM 153 O ARG A 10 3.323 -9.690 -2.606 1.00 1.00 O ATOM 154 CB ARG A 10 3.116 -7.001 -1.816 1.00 1.00 C ATOM 155 CG ARG A 10 2.757 -5.640 -1.215 1.00 1.00 C ATOM 156 CD ARG A 10 3.272 -5.522 0.221 1.00 1.00 C ATOM 157 NE ARG A 10 3.729 -4.139 0.483 1.00 1.00 N ATOM 158 CZ ARG A 10 2.922 -3.141 0.868 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.614 -3.370 1.050 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.422 -1.915 1.072 1.00 1.00 N ATOM 0 H ARG A 10 2.099 -8.207 0.146 1.00 1.00 H new ATOM 0 HA ARG A 10 1.082 -7.346 -2.411 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.874 -7.486 -1.201 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.550 -6.862 -2.806 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.185 -4.845 -1.825 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.675 -5.506 -1.229 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.483 -5.792 0.922 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.093 -6.221 0.380 1.00 1.00 H new ATOM 0 HE ARG A 10 4.721 -3.933 0.363 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.233 -4.304 0.895 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.999 -2.611 1.343 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.418 -1.741 0.934 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.807 -1.156 1.365 1.00 1.00 H new ATOM 174 N GLU A 11 1.277 -9.554 -3.560 1.00 1.00 N ATOM 175 CA GLU A 11 1.469 -10.724 -4.401 1.00 1.00 C ATOM 176 C GLU A 11 1.705 -10.302 -5.852 1.00 1.00 C ATOM 177 O GLU A 11 2.762 -10.578 -6.419 1.00 1.00 O ATOM 178 CB GLU A 11 0.278 -11.677 -4.294 1.00 1.00 C ATOM 179 CG GLU A 11 -0.718 -11.194 -3.238 1.00 1.00 C ATOM 180 CD GLU A 11 -0.360 -11.741 -1.855 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.765 -11.442 -1.400 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.220 -12.446 -1.283 1.00 1.00 O ATOM 0 H GLU A 11 0.371 -9.098 -3.664 1.00 1.00 H new ATOM 0 HA GLU A 11 2.352 -11.258 -4.051 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.220 -11.753 -5.261 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.629 -12.676 -4.037 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.725 -10.104 -3.211 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.724 -11.513 -3.510 1.00 1.00 H new ATOM 189 N ASN A 12 0.704 -9.639 -6.412 1.00 1.00 N ATOM 190 CA ASN A 12 0.789 -9.176 -7.787 1.00 1.00 C ATOM 191 C ASN A 12 -0.595 -8.721 -8.254 1.00 1.00 C ATOM 192 O ASN A 12 -0.864 -7.524 -8.335 1.00 1.00 O ATOM 193 CB ASN A 12 1.258 -10.296 -8.718 1.00 1.00 C ATOM 194 CG ASN A 12 0.759 -10.068 -10.146 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.801 -8.971 -10.677 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.285 -11.162 -10.735 1.00 1.00 N ATOM 0 H ASN A 12 -0.170 -9.411 -5.939 1.00 1.00 H new ATOM 0 HA ASN A 12 1.505 -8.355 -7.822 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.347 -10.345 -8.713 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.894 -11.255 -8.351 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.073 -11.113 -11.689 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.279 -12.050 -10.233 1.00 1.00 H new ATOM 203 N MET A 13 -1.436 -9.701 -8.550 1.00 1.00 N ATOM 204 CA MET A 13 -2.786 -9.417 -9.007 1.00 1.00 C ATOM 205 C MET A 13 -3.560 -8.611 -7.962 1.00 1.00 C ATOM 206 O MET A 13 -2.976 -8.105 -7.005 1.00 1.00 O ATOM 207 CB MET A 13 -3.519 -10.731 -9.284 1.00 1.00 C ATOM 208 CG MET A 13 -2.676 -11.653 -10.168 1.00 1.00 C ATOM 209 SD MET A 13 -3.715 -12.895 -10.920 1.00 1.00 S ATOM 210 CE MET A 13 -2.499 -13.772 -11.888 1.00 1.00 C ATOM 0 H MET A 13 -1.209 -10.693 -8.482 1.00 1.00 H new ATOM 0 HA MET A 13 -2.723 -8.826 -9.921 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.745 -11.231 -8.342 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.472 -10.524 -9.772 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.174 -11.071 -10.941 1.00 1.00 H new ATOM 0 HG3 MET A 13 -1.898 -12.130 -9.572 1.00 1.00 H new ATOM 0 HE1 MET A 13 -2.982 -14.588 -12.426 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.040 -13.088 -12.601 1.00 1.00 H new ATOM 0 HE3 MET A 13 -1.732 -14.177 -11.228 1.00 1.00 H new ATOM 220 N TYR A 14 -4.863 -8.515 -8.182 1.00 1.00 N ATOM 221 CA TYR A 14 -5.723 -7.778 -7.271 1.00 1.00 C ATOM 222 C TYR A 14 -5.683 -8.386 -5.868 1.00 1.00 C ATOM 223 O TYR A 14 -6.600 -9.104 -5.472 1.00 1.00 O ATOM 224 CB TYR A 14 -7.141 -7.910 -7.831 1.00 1.00 C ATOM 225 CG TYR A 14 -8.192 -7.111 -7.058 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.832 -6.414 -5.923 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.500 -7.086 -7.497 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.821 -5.662 -5.195 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.489 -6.333 -6.770 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.101 -5.659 -5.655 1.00 1.00 C ATOM 231 OH TYR A 14 -11.035 -4.948 -4.967 1.00 1.00 O ATOM 0 H TYR A 14 -5.344 -8.935 -8.977 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.400 -6.740 -7.192 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.142 -7.582 -8.870 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.425 -8.962 -7.829 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.808 -6.432 -5.580 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.782 -7.631 -8.386 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.553 -5.113 -4.304 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.516 -6.304 -7.103 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.905 -5.035 -5.410 1.00 1.00 H new ATOM 241 N ARG A 15 -4.612 -8.075 -5.153 1.00 1.00 N ATOM 242 CA ARG A 15 -4.440 -8.581 -3.802 1.00 1.00 C ATOM 243 C ARG A 15 -4.029 -7.448 -2.859 1.00 1.00 C ATOM 244 O ARG A 15 -3.986 -7.632 -1.644 1.00 1.00 O ATOM 245 CB ARG A 15 -3.380 -9.683 -3.757 1.00 1.00 C ATOM 246 CG ARG A 15 -3.991 -11.046 -4.089 1.00 1.00 C ATOM 247 CD ARG A 15 -4.364 -11.805 -2.814 1.00 1.00 C ATOM 248 NE ARG A 15 -5.410 -12.809 -3.110 1.00 1.00 N ATOM 249 CZ ARG A 15 -5.722 -13.830 -2.299 1.00 1.00 C ATOM 250 NH1 ARG A 15 -4.976 -14.075 -1.213 1.00 1.00 N ATOM 251 NH2 ARG A 15 -6.779 -14.605 -2.576 1.00 1.00 N ATOM 0 H ARG A 15 -3.854 -7.478 -5.484 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.394 -8.998 -3.480 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.583 -9.455 -4.465 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -2.926 -9.716 -2.767 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -4.878 -10.910 -4.708 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.282 -11.634 -4.672 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.482 -12.297 -2.403 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -4.722 -11.107 -2.057 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.926 -12.719 -3.985 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -4.171 -13.485 -1.004 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -5.213 -14.852 -0.596 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -7.346 -14.418 -3.403 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -7.017 -15.382 -1.960 1.00 1.00 H new ATOM 265 N TYR A 16 -3.738 -6.301 -3.455 1.00 1.00 N ATOM 266 CA TYR A 16 -3.331 -5.139 -2.684 1.00 1.00 C ATOM 267 C TYR A 16 -3.161 -3.914 -3.585 1.00 1.00 C ATOM 268 O TYR A 16 -2.807 -4.045 -4.756 1.00 1.00 O ATOM 269 CB TYR A 16 -1.977 -5.495 -2.066 1.00 1.00 C ATOM 270 CG TYR A 16 -0.776 -4.991 -2.868 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.426 -5.611 -4.050 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.042 -3.915 -2.410 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.705 -5.137 -4.805 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.088 -3.441 -3.165 1.00 1.00 C ATOM 275 CZ TYR A 16 1.406 -4.075 -4.325 1.00 1.00 C ATOM 276 OH TYR A 16 2.474 -3.627 -5.038 1.00 1.00 O ATOM 0 H TYR A 16 -3.776 -6.152 -4.463 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.082 -4.896 -1.933 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.928 -5.080 -1.059 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.907 -6.578 -1.968 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.000 -6.452 -4.409 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.316 -3.429 -1.485 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.990 -5.614 -5.731 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.670 -2.600 -2.818 1.00 1.00 H new ATOM 0 HH TYR A 16 2.878 -2.863 -4.576 1.00 1.00 H new ATOM 286 N PRO A 17 -3.429 -2.721 -2.990 1.00 1.00 N ATOM 287 CA PRO A 17 -3.309 -1.474 -3.727 1.00 1.00 C ATOM 288 C PRO A 17 -1.841 -1.089 -3.918 1.00 1.00 C ATOM 289 O PRO A 17 -1.231 -1.435 -4.929 1.00 1.00 O ATOM 290 CB PRO A 17 -4.088 -0.458 -2.908 1.00 1.00 C ATOM 291 CG PRO A 17 -4.222 -1.056 -1.517 1.00 1.00 C ATOM 292 CD PRO A 17 -3.851 -2.528 -1.606 1.00 1.00 C ATOM 0 HA PRO A 17 -3.709 -1.542 -4.738 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.566 0.498 -2.873 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.067 -0.270 -3.348 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.568 -0.539 -0.814 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.241 -0.941 -1.148 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.050 -2.777 -0.910 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.699 -3.166 -1.358 1.00 1.00 H new ATOM 300 N ASN A 18 -1.315 -0.378 -2.931 1.00 1.00 N ATOM 301 CA ASN A 18 0.070 0.057 -2.978 1.00 1.00 C ATOM 302 C ASN A 18 0.520 0.464 -1.573 1.00 1.00 C ATOM 303 O ASN A 18 1.288 -0.252 -0.932 1.00 1.00 O ATOM 304 CB ASN A 18 0.236 1.269 -3.897 1.00 1.00 C ATOM 305 CG ASN A 18 -1.122 1.769 -4.394 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.885 2.392 -3.674 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.380 1.463 -5.663 1.00 1.00 N ATOM 0 H ASN A 18 -1.824 -0.093 -2.094 1.00 1.00 H new ATOM 0 HA ASN A 18 0.670 -0.769 -3.359 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.748 2.068 -3.362 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.863 1.002 -4.748 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.261 1.753 -6.089 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.697 0.939 -6.210 1.00 1.00 H new ATOM 314 N GLN A 19 0.024 1.612 -1.137 1.00 1.00 N ATOM 315 CA GLN A 19 0.365 2.123 0.180 1.00 1.00 C ATOM 316 C GLN A 19 1.864 2.419 0.262 1.00 1.00 C ATOM 317 O GLN A 19 2.507 2.114 1.265 1.00 1.00 O ATOM 318 CB GLN A 19 -0.060 1.142 1.275 1.00 1.00 C ATOM 319 CG GLN A 19 -1.395 0.478 0.929 1.00 1.00 C ATOM 320 CD GLN A 19 -2.249 0.277 2.182 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.281 0.899 2.368 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.762 -0.626 3.029 1.00 1.00 N ATOM 0 H GLN A 19 -0.612 2.203 -1.672 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.179 3.054 0.340 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.708 0.379 1.402 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.147 1.668 2.226 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -1.936 1.094 0.211 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.213 -0.484 0.450 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.892 -1.111 2.812 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.259 -0.833 3.895 1.00 1.00 H new ATOM 331 N VAL A 20 2.376 3.012 -0.807 1.00 1.00 N ATOM 332 CA VAL A 20 3.787 3.353 -0.868 1.00 1.00 C ATOM 333 C VAL A 20 3.957 4.665 -1.637 1.00 1.00 C ATOM 334 O VAL A 20 4.181 4.655 -2.847 1.00 1.00 O ATOM 335 CB VAL A 20 4.580 2.195 -1.478 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.624 0.999 -0.525 1.00 1.00 C ATOM 337 CG2 VAL A 20 4.004 1.793 -2.837 1.00 1.00 C ATOM 0 H VAL A 20 1.839 3.265 -1.637 1.00 1.00 H new ATOM 0 HA VAL A 20 4.186 3.509 0.134 1.00 1.00 H new ATOM 0 HB VAL A 20 5.604 2.535 -1.635 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.193 0.190 -0.983 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.101 1.295 0.409 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.609 0.658 -0.322 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.585 0.968 -3.249 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.967 1.480 -2.715 1.00 1.00 H new ATOM 0 HG23 VAL A 20 4.049 2.644 -3.517 1.00 1.00 H new ATOM 347 N TYR A 21 3.844 5.763 -0.904 1.00 1.00 N ATOM 348 CA TYR A 21 3.982 7.080 -1.502 1.00 1.00 C ATOM 349 C TYR A 21 3.678 8.179 -0.483 1.00 1.00 C ATOM 350 O TYR A 21 3.425 7.894 0.686 1.00 1.00 O ATOM 351 CB TYR A 21 2.947 7.143 -2.627 1.00 1.00 C ATOM 352 CG TYR A 21 1.679 6.331 -2.352 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.163 6.270 -1.074 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.052 5.660 -3.383 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.030 5.506 -0.815 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.141 4.897 -3.124 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.623 4.857 -1.853 1.00 1.00 C ATOM 358 OH TYR A 21 -1.750 4.136 -1.609 1.00 1.00 O ATOM 0 H TYR A 21 3.658 5.767 0.099 1.00 1.00 H new ATOM 0 HA TYR A 21 5.000 7.234 -1.861 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.670 8.184 -2.795 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.404 6.782 -3.548 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.654 6.795 -0.268 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.456 5.708 -4.383 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.444 5.450 0.181 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.642 4.368 -3.921 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.938 3.554 -2.375 1.00 1.00 H new ATOM 368 N TYR A 22 3.713 9.414 -0.964 1.00 1.00 N ATOM 369 CA TYR A 22 3.445 10.558 -0.109 1.00 1.00 C ATOM 370 C TYR A 22 2.003 11.041 -0.278 1.00 1.00 C ATOM 371 O TYR A 22 1.763 12.231 -0.478 1.00 1.00 O ATOM 372 CB TYR A 22 4.397 11.662 -0.571 1.00 1.00 C ATOM 373 CG TYR A 22 4.808 11.556 -2.041 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.906 11.880 -3.034 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.079 11.135 -2.374 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.292 11.779 -4.418 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.466 11.035 -3.758 1.00 1.00 C ATOM 378 CZ TYR A 22 5.553 11.362 -4.711 1.00 1.00 C ATOM 379 OH TYR A 22 5.918 11.268 -6.018 1.00 1.00 O ATOM 0 H TYR A 22 3.923 9.647 -1.935 1.00 1.00 H new ATOM 0 HA TYR A 22 3.587 10.296 0.939 1.00 1.00 H new ATOM 0 HB2 TYR A 22 3.922 12.629 -0.406 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.293 11.637 0.049 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.911 12.209 -2.773 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.784 10.880 -1.597 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.596 12.029 -5.205 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.458 10.708 -4.032 1.00 1.00 H new ATOM 0 HH TYR A 22 6.846 10.959 -6.077 1.00 1.00 H new ATOM 389 N ARG A 23 1.081 10.094 -0.190 1.00 1.00 N ATOM 390 CA ARG A 23 -0.331 10.408 -0.330 1.00 1.00 C ATOM 391 C ARG A 23 -1.039 10.286 1.021 1.00 1.00 C ATOM 392 O ARG A 23 -1.933 11.071 1.330 1.00 1.00 O ATOM 393 CB ARG A 23 -1.006 9.475 -1.338 1.00 1.00 C ATOM 394 CG ARG A 23 -1.225 10.182 -2.677 1.00 1.00 C ATOM 395 CD ARG A 23 -0.194 9.727 -3.713 1.00 1.00 C ATOM 396 NE ARG A 23 -0.462 8.327 -4.112 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.444 7.957 -4.945 1.00 1.00 C ATOM 398 NH1 ARG A 23 -2.149 8.888 -5.603 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.721 6.658 -5.120 1.00 1.00 N ATOM 0 H ARG A 23 1.284 9.108 -0.023 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.408 11.433 -0.693 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.390 8.588 -1.487 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.963 9.136 -0.941 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.230 9.972 -3.043 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.155 11.261 -2.538 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.233 10.377 -4.587 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.811 9.810 -3.299 1.00 1.00 H new ATOM 0 HE ARG A 23 0.139 7.598 -3.728 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.938 9.877 -5.469 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.897 8.608 -6.237 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.184 5.950 -4.619 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -2.469 6.377 -5.754 1.00 1.00 H new ATOM 413 N PRO A 24 -0.600 9.269 1.809 1.00 1.00 N ATOM 414 CA PRO A 24 -1.181 9.033 3.120 1.00 1.00 C ATOM 415 C PRO A 24 -0.694 10.074 4.131 1.00 1.00 C ATOM 416 O PRO A 24 -0.993 9.976 5.320 1.00 1.00 O ATOM 417 CB PRO A 24 -0.772 7.615 3.483 1.00 1.00 C ATOM 418 CG PRO A 24 0.403 7.276 2.580 1.00 1.00 C ATOM 419 CD PRO A 24 0.458 8.319 1.476 1.00 1.00 C ATOM 0 HA PRO A 24 -2.266 9.133 3.123 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.490 7.547 4.534 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.597 6.919 3.329 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.333 7.273 3.149 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.284 6.278 2.157 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.432 8.807 1.441 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.292 7.869 0.497 1.00 1.00 H new ATOM 427 N VAL A 25 0.048 11.045 3.621 1.00 1.00 N ATOM 428 CA VAL A 25 0.579 12.103 4.464 1.00 1.00 C ATOM 429 C VAL A 25 -0.518 13.134 4.733 1.00 1.00 C ATOM 430 O VAL A 25 -0.411 13.931 5.664 1.00 1.00 O ATOM 431 CB VAL A 25 1.826 12.710 3.818 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.905 11.647 3.601 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.476 13.412 2.504 1.00 1.00 C ATOM 0 H VAL A 25 0.294 11.122 2.634 1.00 1.00 H new ATOM 0 HA VAL A 25 0.891 11.703 5.429 1.00 1.00 H new ATOM 0 HB VAL A 25 2.226 13.458 4.502 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.780 12.106 3.141 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.186 11.212 4.560 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.519 10.865 2.947 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.380 13.835 2.065 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.039 12.692 1.812 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.759 14.210 2.698 1.00 1.00 H new ATOM 443 N CYS A 26 -1.548 13.087 3.901 1.00 1.00 N ATOM 444 CA CYS A 26 -2.663 14.007 4.038 1.00 1.00 C ATOM 445 C CYS A 26 -3.323 13.765 5.397 1.00 1.00 C ATOM 446 O CYS A 26 -3.600 14.774 6.081 1.00 1.00 O ATOM 447 CB CYS A 26 -3.660 13.863 2.886 1.00 1.00 C ATOM 448 SG CYS A 26 -2.832 14.219 1.293 1.00 1.00 S ATOM 449 OXT CYS A 26 -3.535 12.576 5.721 1.00 1.00 O ATOM 0 H CYS A 26 -1.633 12.426 3.129 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.298 15.033 3.990 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -4.071 12.854 2.874 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -4.497 14.546 3.031 1.00 1.00 H new ATOM 0 HG CYS A 26 -2.256 13.140 0.853 1.00 1.00 H new TER 455 CYS A 26