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= 0.426 K(o=1.6,f=-5.4!) USER MOD Set 1.2: A 21 TYR OH : rot -161:sc= 1.18 USER MOD Single : A 1 GLY N :NH3+ 165:sc= -0.911 (180deg=-1.38!) USER MOD Single : A 2 ASN : amide:sc= 0.195 K(o=0.19,f=-1.8!) 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= -2.36! K(o=-2.4!,f=-1.4) 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= -0.248 X(o=-0.25,f=-0.015) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 77:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.544 10.344 2.372 1.00 1.00 N ATOM 2 CA GLY A 1 6.873 8.929 2.350 1.00 1.00 C ATOM 3 C GLY A 1 7.097 8.397 3.767 1.00 1.00 C ATOM 4 O GLY A 1 7.450 7.233 3.948 1.00 1.00 O ATOM 0 H1 GLY A 1 6.646 10.739 1.415 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.563 10.467 2.695 1.00 1.00 H new ATOM 0 H3 GLY A 1 7.187 10.840 3.021 1.00 1.00 H new ATOM 0 HA2 GLY A 1 6.068 8.372 1.871 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.770 8.770 1.752 1.00 1.00 H new ATOM 10 N ASN A 2 6.882 9.275 4.736 1.00 1.00 N ATOM 11 CA ASN A 2 7.057 8.908 6.131 1.00 1.00 C ATOM 12 C ASN A 2 5.817 8.153 6.614 1.00 1.00 C ATOM 13 O ASN A 2 5.865 7.455 7.626 1.00 1.00 O ATOM 14 CB ASN A 2 7.227 10.148 7.010 1.00 1.00 C ATOM 15 CG ASN A 2 6.081 11.138 6.789 1.00 1.00 C ATOM 16 OD1 ASN A 2 6.000 11.819 5.780 1.00 1.00 O ATOM 17 ND2 ASN A 2 5.202 11.180 7.786 1.00 1.00 N ATOM 0 H ASN A 2 6.588 10.240 4.582 1.00 1.00 H new ATOM 0 HA ASN A 2 7.950 8.287 6.207 1.00 1.00 H new ATOM 0 HB2 ASN A 2 7.260 9.853 8.059 1.00 1.00 H new ATOM 0 HB3 ASN A 2 8.178 10.631 6.784 1.00 1.00 H new ATOM 0 HD21 ASN A 2 4.401 11.809 7.734 1.00 1.00 H new ATOM 0 HD22 ASN A 2 5.329 10.583 8.603 1.00 1.00 H new ATOM 24 N ASP A 3 4.735 8.317 5.867 1.00 1.00 N ATOM 25 CA ASP A 3 3.484 7.660 6.206 1.00 1.00 C ATOM 26 C ASP A 3 3.189 6.570 5.174 1.00 1.00 C ATOM 27 O ASP A 3 3.476 6.738 3.990 1.00 1.00 O ATOM 28 CB ASP A 3 2.319 8.651 6.193 1.00 1.00 C ATOM 29 CG ASP A 3 2.382 9.737 7.269 1.00 1.00 C ATOM 30 OD1 ASP A 3 2.274 9.365 8.457 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.535 10.914 6.879 1.00 1.00 O ATOM 0 H ASP A 3 4.699 8.896 5.028 1.00 1.00 H new ATOM 0 HA ASP A 3 3.586 7.237 7.206 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.281 9.131 5.215 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.388 8.096 6.312 1.00 1.00 H new ATOM 36 N TYR A 4 2.620 5.477 5.660 1.00 1.00 N ATOM 37 CA TYR A 4 2.283 4.360 4.794 1.00 1.00 C ATOM 38 C TYR A 4 1.559 3.260 5.574 1.00 1.00 C ATOM 39 O TYR A 4 1.099 3.487 6.692 1.00 1.00 O ATOM 40 CB TYR A 4 3.615 3.810 4.278 1.00 1.00 C ATOM 41 CG TYR A 4 4.721 3.765 5.334 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.688 2.808 6.328 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.752 4.682 5.293 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.729 2.766 7.322 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.793 4.640 6.287 1.00 1.00 C ATOM 46 CZ TYR A 4 6.730 3.684 7.253 1.00 1.00 C ATOM 47 OH TYR A 4 7.713 3.644 8.191 1.00 1.00 O ATOM 0 H TYR A 4 2.384 5.341 6.643 1.00 1.00 H new ATOM 0 HA TYR A 4 1.624 4.684 3.989 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.455 2.804 3.891 1.00 1.00 H new ATOM 0 HB3 TYR A 4 3.950 4.424 3.442 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.881 2.091 6.360 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.778 5.431 4.515 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.715 2.022 8.105 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.605 5.351 6.266 1.00 1.00 H new ATOM 0 HH TYR A 4 8.361 4.358 8.016 1.00 1.00 H new ATOM 57 N GLU A 5 1.481 2.092 4.953 1.00 1.00 N ATOM 58 CA GLU A 5 0.820 0.957 5.575 1.00 1.00 C ATOM 59 C GLU A 5 1.294 -0.349 4.934 1.00 1.00 C ATOM 60 O GLU A 5 0.687 -0.833 3.981 1.00 1.00 O ATOM 61 CB GLU A 5 -0.701 1.091 5.485 1.00 1.00 C ATOM 62 CG GLU A 5 -1.292 1.545 6.821 1.00 1.00 C ATOM 63 CD GLU A 5 -1.302 0.398 7.834 1.00 1.00 C ATOM 64 OE1 GLU A 5 -1.753 -0.700 7.443 1.00 1.00 O ATOM 65 OE2 GLU A 5 -0.859 0.646 8.976 1.00 1.00 O ATOM 0 H GLU A 5 1.864 1.907 4.026 1.00 1.00 H new ATOM 0 HA GLU A 5 1.088 0.939 6.631 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.961 1.808 4.706 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.137 0.135 5.197 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.711 2.378 7.216 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.308 1.909 6.668 1.00 1.00 H new ATOM 72 N ASP A 6 2.375 -0.882 5.485 1.00 1.00 N ATOM 73 CA ASP A 6 2.938 -2.123 4.979 1.00 1.00 C ATOM 74 C ASP A 6 2.196 -3.306 5.604 1.00 1.00 C ATOM 75 O ASP A 6 2.417 -3.638 6.767 1.00 1.00 O ATOM 76 CB ASP A 6 4.418 -2.246 5.346 1.00 1.00 C ATOM 77 CG ASP A 6 5.390 -1.669 4.315 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.716 -2.413 3.364 1.00 1.00 O ATOM 79 OD2 ASP A 6 5.785 -0.498 4.500 1.00 1.00 O ATOM 0 H ASP A 6 2.876 -0.478 6.276 1.00 1.00 H new ATOM 0 HA ASP A 6 2.834 -2.123 3.894 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.583 -1.744 6.299 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.653 -3.300 5.495 1.00 1.00 H new ATOM 84 N ARG A 7 1.331 -3.911 4.802 1.00 1.00 N ATOM 85 CA ARG A 7 0.555 -5.050 5.262 1.00 1.00 C ATOM 86 C ARG A 7 -0.027 -5.812 4.069 1.00 1.00 C ATOM 87 O ARG A 7 0.433 -6.905 3.742 1.00 1.00 O ATOM 88 CB ARG A 7 -0.585 -4.606 6.180 1.00 1.00 C ATOM 89 CG ARG A 7 -0.372 -5.118 7.606 1.00 1.00 C ATOM 90 CD ARG A 7 -1.201 -4.312 8.607 1.00 1.00 C ATOM 91 NE ARG A 7 -0.590 -2.980 8.815 1.00 1.00 N ATOM 92 CZ ARG A 7 0.443 -2.747 9.635 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.129 -3.773 10.156 1.00 1.00 N ATOM 94 NH2 ARG A 7 0.791 -1.488 9.934 1.00 1.00 N ATOM 0 H ARG A 7 1.151 -3.634 3.837 1.00 1.00 H new ATOM 0 HA ARG A 7 1.224 -5.702 5.823 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.649 -3.518 6.186 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.534 -4.979 5.794 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.649 -6.171 7.663 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.684 -5.051 7.866 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.221 -4.200 8.240 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.261 -4.846 9.555 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.980 -2.190 8.302 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.865 -4.731 9.928 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.916 -3.596 10.780 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.269 -0.707 9.537 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.578 -1.311 10.559 1.00 1.00 H new ATOM 108 N TYR A 8 -1.030 -5.204 3.452 1.00 1.00 N ATOM 109 CA TYR A 8 -1.679 -5.812 2.303 1.00 1.00 C ATOM 110 C TYR A 8 -0.756 -6.824 1.623 1.00 1.00 C ATOM 111 O TYR A 8 0.250 -6.447 1.023 1.00 1.00 O ATOM 112 CB TYR A 8 -1.969 -4.668 1.329 1.00 1.00 C ATOM 113 CG TYR A 8 -3.432 -4.579 0.890 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.976 -5.570 0.099 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.207 -3.508 1.286 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.353 -5.487 -0.314 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.584 -3.425 0.873 1.00 1.00 C ATOM 118 CZ TYR A 8 -6.089 -4.418 0.093 1.00 1.00 C ATOM 119 OH TYR A 8 -7.389 -4.339 -0.297 1.00 1.00 O ATOM 0 H TYR A 8 -1.409 -4.297 3.726 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.582 -6.341 2.608 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.683 -3.726 1.796 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.342 -4.789 0.446 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.369 -6.408 -0.210 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.781 -2.733 1.905 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.791 -6.256 -0.933 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.202 -2.593 1.176 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.791 -3.524 0.069 1.00 1.00 H new ATOM 129 N TYR A 9 -1.130 -8.090 1.739 1.00 1.00 N ATOM 130 CA TYR A 9 -0.348 -9.159 1.142 1.00 1.00 C ATOM 131 C TYR A 9 0.056 -8.809 -0.291 1.00 1.00 C ATOM 132 O TYR A 9 -0.766 -8.867 -1.203 1.00 1.00 O ATOM 133 CB TYR A 9 -1.261 -10.386 1.117 1.00 1.00 C ATOM 134 CG TYR A 9 -2.754 -10.051 1.122 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.366 -9.642 2.289 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.489 -10.157 -0.042 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.771 -9.326 2.294 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.894 -9.841 -0.037 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.466 -9.442 1.131 1.00 1.00 C ATOM 140 OH TYR A 9 -6.792 -9.144 1.135 1.00 1.00 O ATOM 0 H TYR A 9 -1.964 -8.399 2.238 1.00 1.00 H new ATOM 0 HA TYR A 9 0.566 -9.329 1.711 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.035 -10.977 0.229 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -1.036 -11.011 1.981 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.791 -9.559 3.199 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.010 -10.477 -0.956 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.262 -9.004 3.201 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.481 -9.919 -0.940 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.159 -9.271 0.235 1.00 1.00 H new ATOM 150 N ARG A 10 1.323 -8.453 -0.445 1.00 1.00 N ATOM 151 CA ARG A 10 1.847 -8.093 -1.752 1.00 1.00 C ATOM 152 C ARG A 10 2.162 -9.352 -2.562 1.00 1.00 C ATOM 153 O ARG A 10 3.165 -10.020 -2.313 1.00 1.00 O ATOM 154 CB ARG A 10 3.114 -7.247 -1.623 1.00 1.00 C ATOM 155 CG ARG A 10 2.783 -5.831 -1.147 1.00 1.00 C ATOM 156 CD ARG A 10 3.112 -5.661 0.337 1.00 1.00 C ATOM 157 NE ARG A 10 3.699 -4.323 0.575 1.00 1.00 N ATOM 158 CZ ARG A 10 2.982 -3.196 0.684 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.655 -3.227 0.500 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.591 -2.040 0.977 1.00 1.00 N ATOM 0 H ARG A 10 2.003 -8.406 0.314 1.00 1.00 H new ATOM 0 HA ARG A 10 1.084 -7.508 -2.266 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.801 -7.719 -0.920 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.624 -7.201 -2.585 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.346 -5.105 -1.734 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.726 -5.625 -1.315 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.209 -5.782 0.935 1.00 1.00 H new ATOM 0 HD3 ARG A 10 3.810 -6.435 0.654 1.00 1.00 H new ATOM 0 HE ARG A 10 4.713 -4.255 0.661 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.191 -4.108 0.277 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.108 -2.370 0.583 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.601 -2.017 1.117 1.00 1.00 H new ATOM 0 HH22 ARG A 10 3.045 -1.183 1.060 1.00 1.00 H new ATOM 174 N GLU A 11 1.287 -9.639 -3.515 1.00 1.00 N ATOM 175 CA GLU A 11 1.460 -10.806 -4.363 1.00 1.00 C ATOM 176 C GLU A 11 1.735 -10.377 -5.806 1.00 1.00 C ATOM 177 O GLU A 11 2.806 -10.653 -6.345 1.00 1.00 O ATOM 178 CB GLU A 11 0.238 -11.724 -4.287 1.00 1.00 C ATOM 179 CG GLU A 11 -0.752 -11.233 -3.230 1.00 1.00 C ATOM 180 CD GLU A 11 -0.436 -11.835 -1.860 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.647 -11.505 -1.331 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.285 -12.612 -1.372 1.00 1.00 O ATOM 0 H GLU A 11 0.456 -9.083 -3.718 1.00 1.00 H new ATOM 0 HA GLU A 11 2.320 -11.370 -4.002 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.253 -11.763 -5.259 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.556 -12.739 -4.049 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.716 -10.145 -3.170 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.766 -11.502 -3.524 1.00 1.00 H new ATOM 189 N ASN A 12 0.750 -9.711 -6.390 1.00 1.00 N ATOM 190 CA ASN A 12 0.873 -9.242 -7.759 1.00 1.00 C ATOM 191 C ASN A 12 -0.499 -8.792 -8.265 1.00 1.00 C ATOM 192 O ASN A 12 -0.762 -7.596 -8.378 1.00 1.00 O ATOM 193 CB ASN A 12 1.375 -10.355 -8.680 1.00 1.00 C ATOM 194 CG ASN A 12 0.953 -10.101 -10.129 1.00 1.00 C ATOM 195 OD1 ASN A 12 1.140 -9.028 -10.678 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.375 -11.145 -10.715 1.00 1.00 N ATOM 0 H ASN A 12 -0.137 -9.485 -5.940 1.00 1.00 H new ATOM 0 HA ASN A 12 1.585 -8.417 -7.770 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.461 -10.419 -8.620 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.980 -11.314 -8.345 1.00 1.00 H new ATOM 0 HD21 ASN A 12 0.058 -11.076 -11.682 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.249 -12.015 -10.198 1.00 1.00 H new ATOM 203 N MET A 13 -1.338 -9.776 -8.555 1.00 1.00 N ATOM 204 CA MET A 13 -2.677 -9.497 -9.046 1.00 1.00 C ATOM 205 C MET A 13 -3.481 -8.695 -8.021 1.00 1.00 C ATOM 206 O MET A 13 -2.922 -8.180 -7.054 1.00 1.00 O ATOM 207 CB MET A 13 -3.397 -10.814 -9.342 1.00 1.00 C ATOM 208 CG MET A 13 -2.623 -11.643 -10.369 1.00 1.00 C ATOM 209 SD MET A 13 -3.562 -13.095 -10.813 1.00 1.00 S ATOM 210 CE MET A 13 -2.989 -14.231 -9.561 1.00 1.00 C ATOM 0 H MET A 13 -1.116 -10.767 -8.459 1.00 1.00 H new ATOM 0 HA MET A 13 -2.593 -8.905 -9.958 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.512 -11.385 -8.421 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.400 -10.608 -9.717 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.423 -11.043 -11.257 1.00 1.00 H new ATOM 0 HG3 MET A 13 -1.657 -11.936 -9.958 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.479 -15.195 -9.693 1.00 1.00 H new ATOM 0 HE2 MET A 13 -1.910 -14.357 -9.651 1.00 1.00 H new ATOM 0 HE3 MET A 13 -3.227 -13.835 -8.574 1.00 1.00 H new ATOM 220 N TYR A 14 -4.780 -8.614 -8.267 1.00 1.00 N ATOM 221 CA TYR A 14 -5.667 -7.883 -7.378 1.00 1.00 C ATOM 222 C TYR A 14 -5.666 -8.497 -5.977 1.00 1.00 C ATOM 223 O TYR A 14 -6.569 -9.256 -5.627 1.00 1.00 O ATOM 224 CB TYR A 14 -7.068 -8.013 -7.978 1.00 1.00 C ATOM 225 CG TYR A 14 -8.142 -7.220 -7.230 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.810 -6.513 -6.092 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.442 -7.211 -7.693 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.820 -5.767 -5.387 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.452 -6.465 -6.989 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.092 -5.780 -5.870 1.00 1.00 C ATOM 231 OH TYR A 14 -11.046 -5.076 -5.205 1.00 1.00 O ATOM 0 H TYR A 14 -5.240 -9.043 -9.070 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.347 -6.845 -7.286 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.040 -7.679 -9.015 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.351 -9.066 -7.990 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.792 -6.519 -5.730 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.702 -7.764 -8.584 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.573 -5.210 -4.495 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.473 -6.449 -7.341 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.906 -5.176 -5.664 1.00 1.00 H new ATOM 241 N ARG A 15 -4.642 -8.147 -5.212 1.00 1.00 N ATOM 242 CA ARG A 15 -4.512 -8.655 -3.857 1.00 1.00 C ATOM 243 C ARG A 15 -4.123 -7.525 -2.902 1.00 1.00 C ATOM 244 O ARG A 15 -4.081 -7.720 -1.688 1.00 1.00 O ATOM 245 CB ARG A 15 -3.458 -9.762 -3.782 1.00 1.00 C ATOM 246 CG ARG A 15 -4.050 -11.111 -4.195 1.00 1.00 C ATOM 247 CD ARG A 15 -4.336 -11.982 -2.969 1.00 1.00 C ATOM 248 NE ARG A 15 -5.004 -13.236 -3.384 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.771 -14.431 -2.827 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.966 -14.527 -1.760 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.342 -15.531 -3.336 1.00 1.00 N ATOM 0 H ARG A 15 -3.895 -7.518 -5.505 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.477 -9.068 -3.564 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.619 -9.515 -4.432 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.066 -9.828 -2.767 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -4.971 -10.952 -4.756 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.358 -11.628 -4.860 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.405 -12.211 -2.450 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -4.968 -11.439 -2.266 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.685 -13.187 -4.142 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -3.531 -13.690 -1.372 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.788 -15.437 -1.335 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -5.955 -15.458 -4.148 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.164 -16.441 -2.911 1.00 1.00 H new ATOM 265 N TYR A 16 -3.850 -6.368 -3.485 1.00 1.00 N ATOM 266 CA TYR A 16 -3.466 -5.206 -2.701 1.00 1.00 C ATOM 267 C TYR A 16 -3.298 -3.974 -3.592 1.00 1.00 C ATOM 268 O TYR A 16 -2.937 -4.094 -4.762 1.00 1.00 O ATOM 269 CB TYR A 16 -2.116 -5.551 -2.069 1.00 1.00 C ATOM 270 CG TYR A 16 -0.911 -5.012 -2.842 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.516 -5.621 -4.016 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.219 -3.917 -2.366 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.618 -5.113 -4.744 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.916 -3.410 -3.094 1.00 1.00 C ATOM 275 CZ TYR A 16 1.278 -4.033 -4.247 1.00 1.00 C ATOM 276 OH TYR A 16 2.350 -3.555 -4.934 1.00 1.00 O ATOM 0 H TYR A 16 -3.887 -6.210 -4.492 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.229 -4.976 -1.958 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.090 -5.155 -1.054 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.029 -6.635 -1.991 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.057 -6.478 -4.389 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.528 -3.440 -1.448 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.937 -5.579 -5.664 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.467 -2.554 -2.732 1.00 1.00 H new ATOM 0 HH TYR A 16 2.722 -2.781 -4.462 1.00 1.00 H new ATOM 286 N PRO A 17 -3.575 -2.787 -2.990 1.00 1.00 N ATOM 287 CA PRO A 17 -3.459 -1.533 -3.716 1.00 1.00 C ATOM 288 C PRO A 17 -1.992 -1.139 -3.897 1.00 1.00 C ATOM 289 O PRO A 17 -1.385 -1.442 -4.923 1.00 1.00 O ATOM 290 CB PRO A 17 -4.247 -0.527 -2.893 1.00 1.00 C ATOM 291 CG PRO A 17 -4.385 -1.138 -1.508 1.00 1.00 C ATOM 292 CD PRO A 17 -4.005 -2.606 -1.606 1.00 1.00 C ATOM 0 HA PRO A 17 -3.855 -1.595 -4.729 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.729 0.431 -2.847 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.225 -0.340 -3.337 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.738 -0.623 -0.798 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.407 -1.032 -1.144 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.206 -2.856 -0.908 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.851 -3.251 -1.367 1.00 1.00 H new ATOM 300 N ASN A 18 -1.463 -0.468 -2.883 1.00 1.00 N ATOM 301 CA ASN A 18 -0.079 -0.029 -2.917 1.00 1.00 C ATOM 302 C ASN A 18 0.347 0.411 -1.515 1.00 1.00 C ATOM 303 O ASN A 18 1.092 -0.297 -0.838 1.00 1.00 O ATOM 304 CB ASN A 18 0.098 1.163 -3.860 1.00 1.00 C ATOM 305 CG ASN A 18 -1.256 1.758 -4.252 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.954 2.358 -3.451 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.587 1.559 -5.525 1.00 1.00 N ATOM 0 H ASN A 18 -1.969 -0.218 -2.033 1.00 1.00 H new ATOM 0 HA ASN A 18 0.530 -0.862 -3.269 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.708 1.926 -3.377 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.633 0.847 -4.755 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.472 1.918 -5.884 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.956 1.048 -6.142 1.00 1.00 H new ATOM 314 N GLN A 19 -0.144 1.576 -1.120 1.00 1.00 N ATOM 315 CA GLN A 19 0.176 2.119 0.189 1.00 1.00 C ATOM 316 C GLN A 19 1.683 2.356 0.311 1.00 1.00 C ATOM 317 O GLN A 19 2.291 2.002 1.320 1.00 1.00 O ATOM 318 CB GLN A 19 -0.325 1.197 1.302 1.00 1.00 C ATOM 319 CG GLN A 19 -1.648 0.535 0.911 1.00 1.00 C ATOM 320 CD GLN A 19 -2.485 0.207 2.150 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.558 0.746 2.367 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.935 -0.704 2.947 1.00 1.00 N ATOM 0 H GLN A 19 -0.762 2.160 -1.684 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.333 3.077 0.298 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.422 0.431 1.508 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.458 1.769 2.221 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.210 1.198 0.253 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.450 -0.378 0.350 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -1.033 -1.115 2.705 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.415 -0.992 3.800 1.00 1.00 H new ATOM 331 N VAL A 20 2.242 2.954 -0.731 1.00 1.00 N ATOM 332 CA VAL A 20 3.666 3.243 -0.753 1.00 1.00 C ATOM 333 C VAL A 20 3.906 4.544 -1.522 1.00 1.00 C ATOM 334 O VAL A 20 4.270 4.516 -2.696 1.00 1.00 O ATOM 335 CB VAL A 20 4.432 2.054 -1.335 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.489 0.896 -0.337 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.818 1.604 -2.663 1.00 1.00 C ATOM 0 H VAL A 20 1.735 3.246 -1.566 1.00 1.00 H new ATOM 0 HA VAL A 20 4.042 3.390 0.260 1.00 1.00 H new ATOM 0 HB VAL A 20 5.454 2.377 -1.530 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.039 0.064 -0.776 1.00 1.00 H new ATOM 0 HG12 VAL A 20 4.992 1.224 0.573 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.476 0.574 -0.095 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.381 0.757 -3.056 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.781 1.307 -2.503 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.854 2.426 -3.378 1.00 1.00 H new ATOM 347 N TYR A 21 3.693 5.652 -0.828 1.00 1.00 N ATOM 348 CA TYR A 21 3.882 6.960 -1.431 1.00 1.00 C ATOM 349 C TYR A 21 3.613 8.075 -0.418 1.00 1.00 C ATOM 350 O TYR A 21 3.256 7.805 0.728 1.00 1.00 O ATOM 351 CB TYR A 21 2.856 7.056 -2.561 1.00 1.00 C ATOM 352 CG TYR A 21 1.557 6.294 -2.289 1.00 1.00 C ATOM 353 CD1 TYR A 21 0.982 6.337 -1.036 1.00 1.00 C ATOM 354 CD2 TYR A 21 0.962 5.563 -3.297 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.241 5.620 -0.780 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.260 4.846 -3.041 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.801 4.910 -1.795 1.00 1.00 C ATOM 358 OH TYR A 21 -1.955 4.232 -1.553 1.00 1.00 O ATOM 0 H TYR A 21 3.391 5.671 0.146 1.00 1.00 H new ATOM 0 HA TYR A 21 4.906 7.074 -1.786 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.620 8.106 -2.735 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.304 6.674 -3.478 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.449 6.908 -0.247 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.413 5.529 -4.278 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.702 5.646 0.196 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.736 4.270 -3.821 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.081 3.545 -2.240 1.00 1.00 H new ATOM 368 N TYR A 22 3.794 9.305 -0.877 1.00 1.00 N ATOM 369 CA TYR A 22 3.574 10.461 -0.025 1.00 1.00 C ATOM 370 C TYR A 22 2.161 11.017 -0.208 1.00 1.00 C ATOM 371 O TYR A 22 1.982 12.219 -0.396 1.00 1.00 O ATOM 372 CB TYR A 22 4.586 11.516 -0.478 1.00 1.00 C ATOM 373 CG TYR A 22 4.793 11.571 -1.993 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.747 11.928 -2.819 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.025 11.263 -2.533 1.00 1.00 C ATOM 376 CE1 TYR A 22 3.941 11.980 -4.245 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.219 11.315 -3.959 1.00 1.00 C ATOM 378 CZ TYR A 22 5.168 11.671 -4.745 1.00 1.00 C ATOM 379 OH TYR A 22 5.351 11.720 -6.091 1.00 1.00 O ATOM 0 H TYR A 22 4.090 9.526 -1.828 1.00 1.00 H new ATOM 0 HA TYR A 22 3.690 10.192 1.025 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.255 12.495 -0.131 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.544 11.315 0.002 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.783 12.168 -2.396 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.843 10.983 -1.886 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.131 12.258 -4.903 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.178 11.077 -4.395 1.00 1.00 H new ATOM 0 HH TYR A 22 6.276 11.476 -6.304 1.00 1.00 H new ATOM 389 N ARG A 23 1.192 10.114 -0.147 1.00 1.00 N ATOM 390 CA ARG A 23 -0.200 10.499 -0.303 1.00 1.00 C ATOM 391 C ARG A 23 -0.912 10.478 1.051 1.00 1.00 C ATOM 392 O ARG A 23 -1.708 11.366 1.352 1.00 1.00 O ATOM 393 CB ARG A 23 -0.926 9.560 -1.268 1.00 1.00 C ATOM 394 CG ARG A 23 -1.070 10.198 -2.651 1.00 1.00 C ATOM 395 CD ARG A 23 -0.027 9.642 -3.622 1.00 1.00 C ATOM 396 NE ARG A 23 -0.489 8.351 -4.178 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.301 8.236 -5.237 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.782 9.335 -5.835 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.633 7.023 -5.699 1.00 1.00 N ATOM 0 H ARG A 23 1.344 9.117 0.008 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.221 11.509 -0.712 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.376 8.623 -1.352 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.912 9.317 -0.872 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.071 10.010 -3.040 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.957 11.279 -2.570 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.146 10.354 -4.429 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.924 9.506 -3.108 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.169 7.494 -3.726 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.530 10.259 -5.484 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.400 9.248 -6.641 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.267 6.186 -5.244 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -2.251 6.936 -6.505 1.00 1.00 H new ATOM 413 N PRO A 24 -0.592 9.427 1.852 1.00 1.00 N ATOM 414 CA PRO A 24 -1.192 9.278 3.167 1.00 1.00 C ATOM 415 C PRO A 24 -0.582 10.267 4.163 1.00 1.00 C ATOM 416 O PRO A 24 -0.810 10.161 5.367 1.00 1.00 O ATOM 417 CB PRO A 24 -0.950 7.827 3.548 1.00 1.00 C ATOM 418 CG PRO A 24 0.174 7.341 2.647 1.00 1.00 C ATOM 419 CD PRO A 24 0.346 8.356 1.529 1.00 1.00 C ATOM 0 HA PRO A 24 -2.258 9.504 3.171 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.673 7.740 4.599 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.851 7.230 3.405 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.099 7.236 3.213 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -0.062 6.359 2.238 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.370 8.727 1.485 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.124 7.916 0.557 1.00 1.00 H new ATOM 427 N VAL A 25 0.181 11.207 3.623 1.00 1.00 N ATOM 428 CA VAL A 25 0.824 12.214 4.449 1.00 1.00 C ATOM 429 C VAL A 25 -0.166 13.346 4.730 1.00 1.00 C ATOM 430 O VAL A 25 0.059 14.166 5.619 1.00 1.00 O ATOM 431 CB VAL A 25 2.111 12.697 3.777 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.100 11.545 3.592 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.808 13.380 2.442 1.00 1.00 C ATOM 0 H VAL A 25 0.368 11.292 2.624 1.00 1.00 H new ATOM 0 HA VAL A 25 1.114 11.791 5.411 1.00 1.00 H new ATOM 0 HB VAL A 25 2.575 13.433 4.433 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.006 11.916 3.112 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.352 11.122 4.564 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.648 10.774 2.967 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.739 13.714 1.985 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.310 12.674 1.777 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.159 14.239 2.612 1.00 1.00 H new ATOM 443 N CYS A 26 -1.240 13.355 3.955 1.00 1.00 N ATOM 444 CA CYS A 26 -2.265 14.373 4.109 1.00 1.00 C ATOM 445 C CYS A 26 -2.634 14.463 5.591 1.00 1.00 C ATOM 446 O CYS A 26 -3.317 13.529 6.064 1.00 1.00 O ATOM 447 CB CYS A 26 -3.486 14.084 3.234 1.00 1.00 C ATOM 448 SG CYS A 26 -3.019 14.149 1.466 1.00 1.00 S ATOM 449 OXT CYS A 26 -2.225 15.465 6.218 1.00 1.00 O ATOM 0 H CYS A 26 -1.423 12.674 3.218 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.878 15.335 3.772 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -3.892 13.102 3.475 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -4.271 14.812 3.438 1.00 1.00 H new ATOM 0 HG CYS A 26 -2.398 13.054 1.141 1.00 1.00 H new TER 455 CYS A 26