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= -0.564! C(o=0.88!,f=-2!) USER MOD Set 1.2: A 21 TYR OH : rot -168:sc= 1.45 USER MOD Single : A 1 GLY N :NH3+ -132:sc= -2.94! (180deg=-3.32!) USER MOD Single : A 2 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.33) 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= -0.867 X(o=-0.87,f=-0.95) 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= -0.561 X(o=-0.56,f=-0.071) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.047 10.954 2.212 1.00 1.00 N ATOM 2 CA GLY A 1 6.124 9.508 2.096 1.00 1.00 C ATOM 3 C GLY A 1 6.525 8.871 3.428 1.00 1.00 C ATOM 4 O GLY A 1 6.813 7.677 3.487 1.00 1.00 O ATOM 0 H1 GLY A 1 5.155 11.289 1.794 1.00 1.00 H new ATOM 0 H2 GLY A 1 6.082 11.224 3.216 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.848 11.386 1.709 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.160 9.114 1.776 1.00 1.00 H new ATOM 0 HA3 GLY A 1 6.849 9.239 1.328 1.00 1.00 H new ATOM 10 N ASN A 2 6.530 9.697 4.464 1.00 1.00 N ATOM 11 CA ASN A 2 6.891 9.230 5.792 1.00 1.00 C ATOM 12 C ASN A 2 5.782 8.321 6.326 1.00 1.00 C ATOM 13 O ASN A 2 5.991 7.579 7.284 1.00 1.00 O ATOM 14 CB ASN A 2 7.052 10.401 6.763 1.00 1.00 C ATOM 15 CG ASN A 2 5.736 11.165 6.924 1.00 1.00 C ATOM 16 OD1 ASN A 2 5.400 12.046 6.150 1.00 1.00 O ATOM 17 ND2 ASN A 2 5.011 10.778 7.970 1.00 1.00 N ATOM 0 H ASN A 2 6.290 10.687 4.411 1.00 1.00 H new ATOM 0 HA ASN A 2 7.837 8.693 5.716 1.00 1.00 H new ATOM 0 HB2 ASN A 2 7.383 10.031 7.733 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.826 11.076 6.399 1.00 1.00 H new ATOM 0 HD21 ASN A 2 4.115 11.226 8.163 1.00 1.00 H new ATOM 0 HD22 ASN A 2 5.351 10.033 8.579 1.00 1.00 H new ATOM 24 N ASP A 3 4.627 8.410 5.684 1.00 1.00 N ATOM 25 CA ASP A 3 3.485 7.605 6.083 1.00 1.00 C ATOM 26 C ASP A 3 3.314 6.446 5.098 1.00 1.00 C ATOM 27 O ASP A 3 3.634 6.578 3.917 1.00 1.00 O ATOM 28 CB ASP A 3 2.197 8.430 6.069 1.00 1.00 C ATOM 29 CG ASP A 3 1.978 9.307 7.304 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.687 8.723 8.370 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.107 10.541 7.153 1.00 1.00 O ATOM 0 H ASP A 3 4.457 9.027 4.890 1.00 1.00 H new ATOM 0 HA ASP A 3 3.668 7.239 7.093 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.201 9.068 5.185 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.350 7.752 5.969 1.00 1.00 H new ATOM 36 N TYR A 4 2.811 5.337 5.620 1.00 1.00 N ATOM 37 CA TYR A 4 2.594 4.156 4.801 1.00 1.00 C ATOM 38 C TYR A 4 1.804 3.095 5.569 1.00 1.00 C ATOM 39 O TYR A 4 1.245 3.377 6.628 1.00 1.00 O ATOM 40 CB TYR A 4 3.984 3.606 4.478 1.00 1.00 C ATOM 41 CG TYR A 4 4.941 3.593 5.672 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.767 2.674 6.687 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.979 4.501 5.733 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.668 2.663 7.810 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.880 4.489 6.857 1.00 1.00 C ATOM 46 CZ TYR A 4 6.680 3.571 7.840 1.00 1.00 C ATOM 47 OH TYR A 4 7.531 3.560 8.901 1.00 1.00 O ATOM 0 H TYR A 4 2.547 5.231 6.600 1.00 1.00 H new ATOM 0 HA TYR A 4 2.026 4.408 3.905 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.882 2.590 4.096 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.424 4.204 3.680 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.955 1.963 6.639 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.116 5.220 4.939 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.543 1.949 8.611 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.696 5.194 6.918 1.00 1.00 H new ATOM 0 HH TYR A 4 8.205 4.263 8.787 1.00 1.00 H new ATOM 57 N GLU A 5 1.782 1.896 5.005 1.00 1.00 N ATOM 58 CA GLU A 5 1.069 0.791 5.623 1.00 1.00 C ATOM 59 C GLU A 5 1.526 -0.539 5.020 1.00 1.00 C ATOM 60 O GLU A 5 0.973 -0.993 4.020 1.00 1.00 O ATOM 61 CB GLU A 5 -0.444 0.966 5.481 1.00 1.00 C ATOM 62 CG GLU A 5 -1.050 1.556 6.756 1.00 1.00 C ATOM 63 CD GLU A 5 -1.583 0.451 7.672 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.791 -0.468 7.972 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.770 0.552 8.050 1.00 1.00 O ATOM 0 H GLU A 5 2.247 1.666 4.127 1.00 1.00 H new ATOM 0 HA GLU A 5 1.302 0.784 6.688 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.660 1.619 4.635 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.907 0.003 5.266 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.296 2.140 7.285 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -1.858 2.240 6.496 1.00 1.00 H new ATOM 72 N ASP A 6 2.531 -1.126 5.654 1.00 1.00 N ATOM 73 CA ASP A 6 3.068 -2.394 5.193 1.00 1.00 C ATOM 74 C ASP A 6 2.261 -3.539 5.808 1.00 1.00 C ATOM 75 O ASP A 6 2.418 -3.849 6.988 1.00 1.00 O ATOM 76 CB ASP A 6 4.528 -2.562 5.620 1.00 1.00 C ATOM 77 CG ASP A 6 5.541 -1.787 4.775 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.576 -2.044 3.553 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.259 -0.955 5.372 1.00 1.00 O ATOM 0 H ASP A 6 2.987 -0.746 6.483 1.00 1.00 H new ATOM 0 HA ASP A 6 3.006 -2.410 4.105 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.626 -2.246 6.659 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.782 -3.621 5.584 1.00 1.00 H new ATOM 84 N ARG A 7 1.415 -4.136 4.981 1.00 1.00 N ATOM 85 CA ARG A 7 0.584 -5.240 5.430 1.00 1.00 C ATOM 86 C ARG A 7 -0.039 -5.957 4.230 1.00 1.00 C ATOM 87 O ARG A 7 0.315 -7.097 3.932 1.00 1.00 O ATOM 88 CB ARG A 7 -0.531 -4.749 6.356 1.00 1.00 C ATOM 89 CG ARG A 7 -0.341 -5.287 7.775 1.00 1.00 C ATOM 90 CD ARG A 7 -1.103 -4.435 8.792 1.00 1.00 C ATOM 91 NE ARG A 7 -0.436 -3.123 8.953 1.00 1.00 N ATOM 92 CZ ARG A 7 0.675 -2.930 9.676 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.231 -3.954 10.337 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.230 -1.712 9.739 1.00 1.00 N ATOM 0 H ARG A 7 1.287 -3.876 4.003 1.00 1.00 H new ATOM 0 HA ARG A 7 1.221 -5.932 5.981 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.540 -3.659 6.374 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.498 -5.069 5.968 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.689 -6.319 7.826 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.720 -5.296 8.025 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.131 -4.291 8.461 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.146 -4.951 9.751 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.848 -2.316 8.484 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.808 -4.881 10.290 1.00 1.00 H new ATOM 0 HH12 ARG A 7 2.077 -3.807 10.887 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.806 -0.932 9.236 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.076 -1.565 10.290 1.00 1.00 H new ATOM 108 N TYR A 8 -0.954 -5.259 3.574 1.00 1.00 N ATOM 109 CA TYR A 8 -1.629 -5.815 2.413 1.00 1.00 C ATOM 110 C TYR A 8 -0.748 -6.851 1.711 1.00 1.00 C ATOM 111 O TYR A 8 0.262 -6.501 1.102 1.00 1.00 O ATOM 112 CB TYR A 8 -1.871 -4.640 1.463 1.00 1.00 C ATOM 113 CG TYR A 8 -3.328 -4.486 1.022 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.916 -5.453 0.232 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.054 -3.380 1.415 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.287 -5.307 -0.183 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.425 -3.235 1.000 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.974 -4.205 0.222 1.00 1.00 C ATOM 119 OH TYR A 8 -7.269 -4.068 -0.170 1.00 1.00 O ATOM 0 H TYR A 8 -1.244 -4.314 3.824 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.554 -6.311 2.707 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.551 -3.720 1.951 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.246 -4.766 0.579 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.348 -6.319 -0.075 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.594 -2.624 2.034 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.759 -6.056 -0.802 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.004 -2.374 1.300 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.635 -3.235 0.194 1.00 1.00 H new ATOM 129 N TYR A 9 -1.164 -8.104 1.818 1.00 1.00 N ATOM 130 CA TYR A 9 -0.425 -9.193 1.201 1.00 1.00 C ATOM 131 C TYR A 9 -0.019 -8.837 -0.231 1.00 1.00 C ATOM 132 O TYR A 9 -0.854 -8.833 -1.134 1.00 1.00 O ATOM 133 CB TYR A 9 -1.384 -10.385 1.165 1.00 1.00 C ATOM 134 CG TYR A 9 -2.863 -9.995 1.165 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.473 -9.600 2.338 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.588 -10.038 -0.009 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.865 -9.233 2.338 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.980 -9.671 -0.009 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.550 -9.286 1.165 1.00 1.00 C ATOM 140 OH TYR A 9 -6.865 -8.940 1.165 1.00 1.00 O ATOM 0 H TYR A 9 -2.003 -8.390 2.323 1.00 1.00 H new ATOM 0 HA TYR A 9 0.486 -9.405 1.761 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.176 -10.979 0.275 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -1.187 -11.023 2.027 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.906 -9.566 3.256 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.111 -10.347 -0.927 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.354 -8.923 3.249 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.559 -9.701 -0.920 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.225 -9.024 0.258 1.00 1.00 H new ATOM 150 N ARG A 10 1.264 -8.547 -0.393 1.00 1.00 N ATOM 151 CA ARG A 10 1.791 -8.191 -1.699 1.00 1.00 C ATOM 152 C ARG A 10 2.068 -9.452 -2.521 1.00 1.00 C ATOM 153 O ARG A 10 3.062 -10.139 -2.295 1.00 1.00 O ATOM 154 CB ARG A 10 3.083 -7.382 -1.570 1.00 1.00 C ATOM 155 CG ARG A 10 2.815 -6.023 -0.919 1.00 1.00 C ATOM 156 CD ARG A 10 3.211 -6.035 0.558 1.00 1.00 C ATOM 157 NE ARG A 10 3.699 -4.697 0.962 1.00 1.00 N ATOM 158 CZ ARG A 10 2.922 -3.610 1.054 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.604 -3.708 0.833 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.463 -2.424 1.365 1.00 1.00 N ATOM 0 H ARG A 10 1.954 -8.551 0.359 1.00 1.00 H new ATOM 0 HA ARG A 10 1.042 -7.581 -2.203 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.807 -7.938 -0.975 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.525 -7.237 -2.555 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.375 -5.248 -1.443 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.758 -5.772 -1.014 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.355 -6.319 1.170 1.00 1.00 H new ATOM 0 HD3 ARG A 10 3.987 -6.781 0.729 1.00 1.00 H new ATOM 0 HE ARG A 10 4.689 -4.597 1.184 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.193 -4.610 0.595 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.012 -2.880 0.903 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.467 -2.349 1.532 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.871 -1.596 1.435 1.00 1.00 H new ATOM 174 N GLU A 11 1.170 -9.717 -3.459 1.00 1.00 N ATOM 175 CA GLU A 11 1.305 -10.882 -4.316 1.00 1.00 C ATOM 176 C GLU A 11 1.559 -10.451 -5.762 1.00 1.00 C ATOM 177 O GLU A 11 2.602 -10.767 -6.333 1.00 1.00 O ATOM 178 CB GLU A 11 0.069 -11.779 -4.221 1.00 1.00 C ATOM 179 CG GLU A 11 -0.904 -11.261 -3.159 1.00 1.00 C ATOM 180 CD GLU A 11 -0.568 -11.835 -1.781 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.558 -11.563 -1.312 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.444 -12.534 -1.228 1.00 1.00 O ATOM 0 H GLU A 11 0.346 -9.145 -3.644 1.00 1.00 H new ATOM 0 HA GLU A 11 2.162 -11.462 -3.974 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.431 -11.819 -5.189 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.372 -12.797 -3.976 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.863 -10.172 -3.123 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.924 -11.533 -3.431 1.00 1.00 H new ATOM 189 N ASN A 12 0.589 -9.737 -6.312 1.00 1.00 N ATOM 190 CA ASN A 12 0.694 -9.259 -7.681 1.00 1.00 C ATOM 191 C ASN A 12 -0.673 -8.755 -8.147 1.00 1.00 C ATOM 192 O ASN A 12 -0.904 -7.548 -8.212 1.00 1.00 O ATOM 193 CB ASN A 12 1.131 -10.382 -8.624 1.00 1.00 C ATOM 194 CG ASN A 12 0.744 -10.065 -10.070 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.950 -8.971 -10.569 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.175 -11.081 -10.713 1.00 1.00 N ATOM 0 H ASN A 12 -0.274 -9.477 -5.835 1.00 1.00 H new ATOM 0 HA ASN A 12 1.435 -8.460 -7.704 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.210 -10.521 -8.555 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.668 -11.320 -8.317 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.118 -10.970 -11.684 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.032 -11.971 -10.235 1.00 1.00 H new ATOM 203 N MET A 13 -1.543 -9.703 -8.461 1.00 1.00 N ATOM 204 CA MET A 13 -2.880 -9.370 -8.920 1.00 1.00 C ATOM 205 C MET A 13 -3.626 -8.536 -7.876 1.00 1.00 C ATOM 206 O MET A 13 -3.030 -8.076 -6.903 1.00 1.00 O ATOM 207 CB MET A 13 -3.661 -10.657 -9.197 1.00 1.00 C ATOM 208 CG MET A 13 -2.897 -11.563 -10.164 1.00 1.00 C ATOM 209 SD MET A 13 -4.015 -12.736 -10.913 1.00 1.00 S ATOM 210 CE MET A 13 -4.180 -12.014 -12.537 1.00 1.00 C ATOM 0 H MET A 13 -1.348 -10.703 -8.406 1.00 1.00 H new ATOM 0 HA MET A 13 -2.794 -8.783 -9.834 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.840 -11.187 -8.261 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.637 -10.412 -9.616 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.417 -10.962 -10.936 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.105 -12.091 -9.632 1.00 1.00 H new ATOM 0 HE1 MET A 13 -4.850 -12.626 -13.141 1.00 1.00 H new ATOM 0 HE2 MET A 13 -4.589 -11.007 -12.448 1.00 1.00 H new ATOM 0 HE3 MET A 13 -3.202 -11.967 -13.015 1.00 1.00 H new ATOM 220 N TYR A 14 -4.918 -8.365 -8.114 1.00 1.00 N ATOM 221 CA TYR A 14 -5.751 -7.594 -7.207 1.00 1.00 C ATOM 222 C TYR A 14 -5.753 -8.211 -5.807 1.00 1.00 C ATOM 223 O TYR A 14 -6.708 -8.884 -5.423 1.00 1.00 O ATOM 224 CB TYR A 14 -7.168 -7.655 -7.781 1.00 1.00 C ATOM 225 CG TYR A 14 -8.174 -6.762 -7.052 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.805 -6.111 -5.892 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.450 -6.607 -7.554 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.751 -5.270 -5.206 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.397 -5.767 -6.867 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.000 -5.140 -5.727 1.00 1.00 C ATOM 231 OH TYR A 14 -10.894 -4.346 -5.079 1.00 1.00 O ATOM 0 H TYR A 14 -5.409 -8.747 -8.922 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.380 -6.573 -7.119 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.136 -7.366 -8.832 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.520 -8.686 -7.744 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.806 -6.233 -5.499 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.739 -7.116 -8.462 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.475 -4.754 -4.298 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.399 -5.638 -7.248 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.745 -4.346 -5.566 1.00 1.00 H new ATOM 241 N ARG A 15 -4.673 -7.958 -5.082 1.00 1.00 N ATOM 242 CA ARG A 15 -4.538 -8.480 -3.733 1.00 1.00 C ATOM 243 C ARG A 15 -4.084 -7.373 -2.779 1.00 1.00 C ATOM 244 O ARG A 15 -4.022 -7.580 -1.568 1.00 1.00 O ATOM 245 CB ARG A 15 -3.531 -9.630 -3.685 1.00 1.00 C ATOM 246 CG ARG A 15 -4.195 -10.956 -4.062 1.00 1.00 C ATOM 247 CD ARG A 15 -4.725 -11.676 -2.820 1.00 1.00 C ATOM 248 NE ARG A 15 -5.301 -12.985 -3.200 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.734 -14.166 -2.917 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.488 -14.211 -2.426 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.413 -15.302 -3.124 1.00 1.00 N ATOM 0 H ARG A 15 -3.883 -7.398 -5.404 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.514 -8.854 -3.423 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.707 -9.425 -4.368 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.105 -9.704 -2.684 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.014 -10.772 -4.757 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.476 -11.593 -4.577 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.918 -11.819 -2.101 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.483 -11.064 -2.331 1.00 1.00 H new ATOM 0 HE ARG A 15 -6.185 -12.989 -3.709 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.971 -13.346 -2.267 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.057 -15.110 -2.211 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.362 -15.268 -3.497 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.981 -16.201 -2.909 1.00 1.00 H new ATOM 265 N TYR A 16 -3.778 -6.223 -3.361 1.00 1.00 N ATOM 266 CA TYR A 16 -3.331 -5.084 -2.577 1.00 1.00 C ATOM 267 C TYR A 16 -3.080 -3.868 -3.472 1.00 1.00 C ATOM 268 O TYR A 16 -2.712 -4.015 -4.636 1.00 1.00 O ATOM 269 CB TYR A 16 -2.010 -5.508 -1.932 1.00 1.00 C ATOM 270 CG TYR A 16 -0.767 -5.057 -2.702 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.425 -5.680 -3.885 1.00 1.00 C ATOM 272 CD2 TYR A 16 0.011 -4.027 -2.214 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.745 -5.256 -4.609 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.180 -3.602 -2.939 1.00 1.00 C ATOM 275 CZ TYR A 16 1.490 -4.238 -4.101 1.00 1.00 C ATOM 276 OH TYR A 16 2.594 -3.837 -4.786 1.00 1.00 O ATOM 0 H TYR A 16 -3.831 -6.055 -4.366 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.085 -4.805 -1.841 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.965 -5.103 -0.921 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.994 -6.594 -1.841 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.035 -6.485 -4.267 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.257 -3.540 -1.288 1.00 1.00 H new ATOM 0 HE1 TYR A 16 1.025 -5.736 -5.535 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.797 -2.797 -2.569 1.00 1.00 H new ATOM 0 HH TYR A 16 3.027 -3.101 -4.306 1.00 1.00 H new ATOM 286 N PRO A 17 -3.294 -2.664 -2.878 1.00 1.00 N ATOM 287 CA PRO A 17 -3.095 -1.423 -3.608 1.00 1.00 C ATOM 288 C PRO A 17 -1.605 -1.116 -3.771 1.00 1.00 C ATOM 289 O PRO A 17 -0.997 -1.493 -4.771 1.00 1.00 O ATOM 290 CB PRO A 17 -3.834 -0.369 -2.800 1.00 1.00 C ATOM 291 CG PRO A 17 -4.024 -0.963 -1.413 1.00 1.00 C ATOM 292 CD PRO A 17 -3.730 -2.452 -1.500 1.00 1.00 C ATOM 0 HA PRO A 17 -3.480 -1.467 -4.627 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.263 0.558 -2.753 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.794 -0.129 -3.257 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.356 -0.483 -0.697 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.042 -0.795 -1.062 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -2.956 -2.745 -0.790 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.615 -3.045 -1.269 1.00 1.00 H new ATOM 300 N ASN A 18 -1.061 -0.435 -2.774 1.00 1.00 N ATOM 301 CA ASN A 18 0.346 -0.073 -2.794 1.00 1.00 C ATOM 302 C ASN A 18 0.766 0.404 -1.403 1.00 1.00 C ATOM 303 O ASN A 18 1.480 -0.300 -0.691 1.00 1.00 O ATOM 304 CB ASN A 18 0.607 1.065 -3.783 1.00 1.00 C ATOM 305 CG ASN A 18 -0.694 1.532 -4.438 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.549 2.140 -3.817 1.00 1.00 O ATOM 307 ND2 ASN A 18 -0.796 1.213 -5.726 1.00 1.00 N ATOM 0 H ASN A 18 -1.569 -0.124 -1.946 1.00 1.00 H new ATOM 0 HA ASN A 18 0.916 -0.952 -3.096 1.00 1.00 H new ATOM 0 HB2 ASN A 18 1.078 1.901 -3.265 1.00 1.00 H new ATOM 0 HB3 ASN A 18 1.305 0.731 -4.551 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -1.628 1.479 -6.253 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.042 0.702 -6.186 1.00 1.00 H new ATOM 314 N GLN A 19 0.305 1.597 -1.057 1.00 1.00 N ATOM 315 CA GLN A 19 0.624 2.176 0.237 1.00 1.00 C ATOM 316 C GLN A 19 2.118 2.495 0.322 1.00 1.00 C ATOM 317 O GLN A 19 2.756 2.230 1.340 1.00 1.00 O ATOM 318 CB GLN A 19 0.196 1.246 1.375 1.00 1.00 C ATOM 319 CG GLN A 19 -1.100 0.513 1.025 1.00 1.00 C ATOM 320 CD GLN A 19 -2.063 0.503 2.214 1.00 1.00 C ATOM 321 OE1 GLN A 19 -2.914 1.364 2.364 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.881 -0.517 3.049 1.00 1.00 N ATOM 0 H GLN A 19 -0.287 2.178 -1.650 1.00 1.00 H new ATOM 0 HA GLN A 19 0.067 3.107 0.344 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.986 0.521 1.574 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.056 1.824 2.289 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -1.576 0.996 0.171 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -0.874 -0.511 0.727 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -1.149 -1.203 2.864 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.473 -0.613 3.874 1.00 1.00 H new ATOM 331 N VAL A 20 2.633 3.059 -0.761 1.00 1.00 N ATOM 332 CA VAL A 20 4.040 3.416 -0.821 1.00 1.00 C ATOM 333 C VAL A 20 4.197 4.721 -1.605 1.00 1.00 C ATOM 334 O VAL A 20 4.557 4.704 -2.780 1.00 1.00 O ATOM 335 CB VAL A 20 4.848 2.261 -1.416 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.916 1.082 -0.444 1.00 1.00 C ATOM 337 CG2 VAL A 20 4.273 1.827 -2.765 1.00 1.00 C ATOM 0 H VAL A 20 2.101 3.277 -1.603 1.00 1.00 H new ATOM 0 HA VAL A 20 4.434 3.588 0.181 1.00 1.00 H new ATOM 0 HB VAL A 20 5.865 2.616 -1.584 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.496 0.275 -0.891 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.393 1.401 0.482 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.907 0.729 -0.230 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.866 1.005 -3.166 1.00 1.00 H new ATOM 0 HG22 VAL A 20 3.242 1.500 -2.633 1.00 1.00 H new ATOM 0 HG23 VAL A 20 4.301 2.667 -3.459 1.00 1.00 H new ATOM 347 N TYR A 21 3.918 5.821 -0.921 1.00 1.00 N ATOM 348 CA TYR A 21 4.024 7.133 -1.538 1.00 1.00 C ATOM 349 C TYR A 21 3.680 8.238 -0.538 1.00 1.00 C ATOM 350 O TYR A 21 3.444 7.966 0.638 1.00 1.00 O ATOM 351 CB TYR A 21 2.997 7.149 -2.672 1.00 1.00 C ATOM 352 CG TYR A 21 1.773 6.268 -2.415 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.189 6.245 -1.165 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.252 5.496 -3.434 1.00 1.00 C ATOM 355 CE1 TYR A 21 0.037 5.415 -0.923 1.00 1.00 C ATOM 356 CE2 TYR A 21 0.100 4.667 -3.193 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.451 4.667 -1.949 1.00 1.00 C ATOM 358 OH TYR A 21 -1.539 3.884 -1.722 1.00 1.00 O ATOM 0 H TYR A 21 3.619 5.831 0.054 1.00 1.00 H new ATOM 0 HA TYR A 21 5.040 7.311 -1.891 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.666 8.175 -2.834 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.481 6.821 -3.592 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.596 6.850 -0.368 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.709 5.514 -4.412 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.429 5.387 0.051 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.317 4.059 -3.982 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.666 3.273 -2.478 1.00 1.00 H new ATOM 368 N TYR A 22 3.664 9.464 -1.042 1.00 1.00 N ATOM 369 CA TYR A 22 3.353 10.612 -0.208 1.00 1.00 C ATOM 370 C TYR A 22 1.893 11.037 -0.382 1.00 1.00 C ATOM 371 O TYR A 22 1.605 12.218 -0.568 1.00 1.00 O ATOM 372 CB TYR A 22 4.262 11.743 -0.691 1.00 1.00 C ATOM 373 CG TYR A 22 4.494 11.752 -2.203 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.448 12.030 -3.060 1.00 1.00 C ATOM 375 CD2 TYR A 22 5.748 11.483 -2.711 1.00 1.00 C ATOM 376 CE1 TYR A 22 3.666 12.039 -4.483 1.00 1.00 C ATOM 377 CE2 TYR A 22 5.966 11.491 -4.135 1.00 1.00 C ATOM 378 CZ TYR A 22 4.914 11.769 -4.951 1.00 1.00 C ATOM 379 OH TYR A 22 5.120 11.777 -6.295 1.00 1.00 O ATOM 0 H TYR A 22 3.861 9.687 -2.018 1.00 1.00 H new ATOM 0 HA TYR A 22 3.506 10.374 0.845 1.00 1.00 H new ATOM 0 HB2 TYR A 22 3.826 12.697 -0.395 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.225 11.662 -0.186 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.466 12.241 -2.663 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.567 11.266 -2.041 1.00 1.00 H new ATOM 0 HE1 TYR A 22 2.856 12.255 -5.164 1.00 1.00 H new ATOM 0 HE2 TYR A 22 6.943 11.281 -4.545 1.00 1.00 H new ATOM 0 HH TYR A 22 6.059 11.568 -6.483 1.00 1.00 H new ATOM 389 N ARG A 23 1.011 10.051 -0.315 1.00 1.00 N ATOM 390 CA ARG A 23 -0.411 10.308 -0.463 1.00 1.00 C ATOM 391 C ARG A 23 -1.118 10.177 0.888 1.00 1.00 C ATOM 392 O ARG A 23 -2.019 10.954 1.200 1.00 1.00 O ATOM 393 CB ARG A 23 -1.046 9.336 -1.459 1.00 1.00 C ATOM 394 CG ARG A 23 -1.320 10.024 -2.798 1.00 1.00 C ATOM 395 CD ARG A 23 -0.324 9.565 -3.864 1.00 1.00 C ATOM 396 NE ARG A 23 -0.545 8.136 -4.181 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.201 7.699 -5.265 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.653 8.575 -6.172 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.406 6.387 -5.440 1.00 1.00 N ATOM 0 H ARG A 23 1.254 9.072 -0.160 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.526 11.324 -0.840 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.384 8.484 -1.613 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.978 8.946 -1.049 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.336 9.801 -3.124 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.255 11.105 -2.676 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.439 10.168 -4.765 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.696 9.714 -3.509 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.175 7.440 -3.534 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.498 9.574 -6.038 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.152 8.243 -6.997 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.063 5.720 -4.748 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.905 6.054 -6.265 1.00 1.00 H new ATOM 413 N PRO A 24 -0.670 9.161 1.674 1.00 1.00 N ATOM 414 CA PRO A 24 -1.249 8.918 2.985 1.00 1.00 C ATOM 415 C PRO A 24 -0.771 9.960 3.998 1.00 1.00 C ATOM 416 O PRO A 24 -1.020 9.827 5.195 1.00 1.00 O ATOM 417 CB PRO A 24 -0.828 7.503 3.344 1.00 1.00 C ATOM 418 CG PRO A 24 0.349 7.175 2.440 1.00 1.00 C ATOM 419 CD PRO A 24 0.395 8.221 1.338 1.00 1.00 C ATOM 0 HA PRO A 24 -2.335 9.009 2.989 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.544 7.435 4.394 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.647 6.801 3.189 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.279 7.178 3.008 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.238 6.177 2.015 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.365 8.717 1.304 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.232 7.772 0.358 1.00 1.00 H new ATOM 427 N VAL A 25 -0.091 10.973 3.481 1.00 1.00 N ATOM 428 CA VAL A 25 0.425 12.037 4.325 1.00 1.00 C ATOM 429 C VAL A 25 -0.670 13.083 4.546 1.00 1.00 C ATOM 430 O VAL A 25 -0.575 13.902 5.459 1.00 1.00 O ATOM 431 CB VAL A 25 1.697 12.623 3.709 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.782 11.554 3.569 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.399 13.283 2.361 1.00 1.00 C ATOM 0 H VAL A 25 0.115 11.079 2.488 1.00 1.00 H new ATOM 0 HA VAL A 25 0.704 11.647 5.304 1.00 1.00 H new ATOM 0 HB VAL A 25 2.072 13.393 4.383 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.675 11.997 3.129 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.024 11.151 4.552 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.421 10.751 2.926 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.320 13.692 1.944 1.00 1.00 H new ATOM 0 HG22 VAL A 25 0.988 12.541 1.676 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.676 14.087 2.501 1.00 1.00 H new ATOM 443 N CYS A 26 -1.684 13.020 3.696 1.00 1.00 N ATOM 444 CA CYS A 26 -2.795 13.952 3.787 1.00 1.00 C ATOM 445 C CYS A 26 -3.638 13.577 5.008 1.00 1.00 C ATOM 446 O CYS A 26 -4.322 12.534 4.927 1.00 1.00 O ATOM 447 CB CYS A 26 -3.627 13.968 2.503 1.00 1.00 C ATOM 448 SG CYS A 26 -2.815 15.020 1.245 1.00 1.00 S ATOM 449 OXT CYS A 26 -3.578 14.341 5.995 1.00 1.00 O ATOM 0 H CYS A 26 -1.760 12.338 2.941 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.413 14.966 3.907 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -3.742 12.953 2.122 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -4.628 14.345 2.713 1.00 1.00 H new ATOM 0 HG CYS A 26 -3.528 15.025 0.158 1.00 1.00 H new TER 455 CYS A 26