USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 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= -0.051! C(o=0.93!,f=-5.5!) USER MOD Set 1.2: A 21 TYR OH : rot -158:sc= 0.976 USER MOD Single : A 1 GLY N :NH3+ 177:sc= -0.531 (180deg=-0.54) USER MOD Single : A 2 ASN : amide:sc= 0.0962 K(o=0.096,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= -1.26 X(o=-1.3,f=-1.1) USER MOD Single : A 13 MET CE :methyl -130:sc= 0 (180deg=-0.0914) 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= -1.16 K(o=-1.2,f=-0.4) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 80:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.183 10.360 2.302 1.00 1.00 N ATOM 2 CA GLY A 1 6.758 9.026 2.331 1.00 1.00 C ATOM 3 C GLY A 1 7.022 8.575 3.769 1.00 1.00 C ATOM 4 O GLY A 1 7.498 7.464 3.998 1.00 1.00 O ATOM 0 H1 GLY A 1 6.060 10.664 1.315 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.259 10.350 2.779 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.818 11.022 2.792 1.00 1.00 H new ATOM 0 HA2 GLY A 1 6.081 8.324 1.844 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.690 9.015 1.766 1.00 1.00 H new ATOM 10 N ASN A 2 6.700 9.459 4.702 1.00 1.00 N ATOM 11 CA ASN A 2 6.896 9.166 6.111 1.00 1.00 C ATOM 12 C ASN A 2 5.718 8.335 6.623 1.00 1.00 C ATOM 13 O ASN A 2 5.822 7.674 7.655 1.00 1.00 O ATOM 14 CB ASN A 2 6.962 10.452 6.938 1.00 1.00 C ATOM 15 CG ASN A 2 5.656 11.241 6.829 1.00 1.00 C ATOM 16 OD1 ASN A 2 5.337 11.826 5.808 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.920 11.224 7.937 1.00 1.00 N ATOM 0 H ASN A 2 6.304 10.379 4.509 1.00 1.00 H new ATOM 0 HA ASN A 2 7.835 8.622 6.215 1.00 1.00 H new ATOM 0 HB2 ASN A 2 7.157 10.208 7.982 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.793 11.068 6.594 1.00 1.00 H new ATOM 0 HD21 ASN A 2 4.030 11.721 7.966 1.00 1.00 H new ATOM 0 HD22 ASN A 2 5.246 10.714 8.758 1.00 1.00 H new ATOM 24 N ASP A 3 4.624 8.395 5.878 1.00 1.00 N ATOM 25 CA ASP A 3 3.428 7.656 6.243 1.00 1.00 C ATOM 26 C ASP A 3 3.187 6.545 5.219 1.00 1.00 C ATOM 27 O ASP A 3 3.466 6.718 4.033 1.00 1.00 O ATOM 28 CB ASP A 3 2.198 8.567 6.250 1.00 1.00 C ATOM 29 CG ASP A 3 1.817 9.126 7.622 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.473 8.301 8.496 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.877 10.366 7.766 1.00 1.00 O ATOM 0 H ASP A 3 4.541 8.945 5.023 1.00 1.00 H new ATOM 0 HA ASP A 3 3.578 7.244 7.241 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.378 9.401 5.572 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.349 8.010 5.853 1.00 1.00 H new ATOM 36 N TYR A 4 2.671 5.430 5.714 1.00 1.00 N ATOM 37 CA TYR A 4 2.389 4.291 4.856 1.00 1.00 C ATOM 38 C TYR A 4 1.673 3.184 5.633 1.00 1.00 C ATOM 39 O TYR A 4 1.094 3.436 6.688 1.00 1.00 O ATOM 40 CB TYR A 4 3.749 3.770 4.386 1.00 1.00 C ATOM 41 CG TYR A 4 4.817 3.745 5.481 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.837 2.718 6.403 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.763 4.748 5.546 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.842 2.694 7.433 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.769 4.724 6.576 1.00 1.00 C ATOM 46 CZ TYR A 4 6.759 3.698 7.469 1.00 1.00 C ATOM 47 OH TYR A 4 7.709 3.675 8.442 1.00 1.00 O ATOM 0 H TYR A 4 2.441 5.291 6.698 1.00 1.00 H new ATOM 0 HA TYR A 4 1.745 4.585 4.027 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.624 2.762 3.991 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.101 4.393 3.563 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.098 1.932 6.351 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.749 5.551 4.824 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.867 1.897 8.161 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.515 5.503 6.638 1.00 1.00 H new ATOM 0 HH TYR A 4 8.296 4.453 8.344 1.00 1.00 H new ATOM 57 N GLU A 5 1.736 1.981 5.080 1.00 1.00 N ATOM 58 CA GLU A 5 1.101 0.835 5.707 1.00 1.00 C ATOM 59 C GLU A 5 1.558 -0.460 5.033 1.00 1.00 C ATOM 60 O GLU A 5 1.031 -0.839 3.988 1.00 1.00 O ATOM 61 CB GLU A 5 -0.423 0.964 5.670 1.00 1.00 C ATOM 62 CG GLU A 5 -0.972 1.373 7.038 1.00 1.00 C ATOM 63 CD GLU A 5 -0.980 0.186 8.004 1.00 1.00 C ATOM 64 OE1 GLU A 5 -1.699 -0.789 7.698 1.00 1.00 O ATOM 65 OE2 GLU A 5 -0.265 0.281 9.025 1.00 1.00 O ATOM 0 H GLU A 5 2.217 1.776 4.204 1.00 1.00 H new ATOM 0 HA GLU A 5 1.405 0.804 6.753 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.711 1.704 4.923 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.865 0.015 5.366 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.365 2.178 7.451 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -1.984 1.762 6.926 1.00 1.00 H new ATOM 72 N ASP A 6 2.533 -1.103 5.658 1.00 1.00 N ATOM 73 CA ASP A 6 3.067 -2.348 5.131 1.00 1.00 C ATOM 74 C ASP A 6 2.301 -3.524 5.740 1.00 1.00 C ATOM 75 O ASP A 6 2.522 -3.881 6.896 1.00 1.00 O ATOM 76 CB ASP A 6 4.545 -2.509 5.491 1.00 1.00 C ATOM 77 CG ASP A 6 5.472 -1.436 4.915 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.442 -1.266 3.677 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.188 -0.810 5.725 1.00 1.00 O ATOM 0 H ASP A 6 2.967 -0.786 6.525 1.00 1.00 H new ATOM 0 HA ASP A 6 2.960 -2.329 4.046 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.641 -2.506 6.577 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.884 -3.485 5.144 1.00 1.00 H new ATOM 84 N ARG A 7 1.417 -4.094 4.934 1.00 1.00 N ATOM 85 CA ARG A 7 0.617 -5.222 5.379 1.00 1.00 C ATOM 86 C ARG A 7 0.001 -5.942 4.178 1.00 1.00 C ATOM 87 O ARG A 7 0.351 -7.085 3.887 1.00 1.00 O ATOM 88 CB ARG A 7 -0.500 -4.769 6.321 1.00 1.00 C ATOM 89 CG ARG A 7 -0.299 -5.342 7.725 1.00 1.00 C ATOM 90 CD ARG A 7 -1.175 -4.613 8.746 1.00 1.00 C ATOM 91 NE ARG A 7 -0.553 -3.322 9.115 1.00 1.00 N ATOM 92 CZ ARG A 7 0.473 -3.199 9.968 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.943 -4.277 10.611 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.029 -1.998 10.179 1.00 1.00 N ATOM 0 H ARG A 7 1.237 -3.795 3.975 1.00 1.00 H new ATOM 0 HA ARG A 7 1.276 -5.903 5.917 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.521 -3.680 6.368 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.465 -5.090 5.928 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.541 -6.405 7.726 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.749 -5.254 8.011 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.168 -4.442 8.330 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.304 -5.231 9.634 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.929 -2.473 8.694 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.520 -5.191 10.451 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.724 -4.183 11.260 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.671 -1.177 9.690 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.810 -1.905 10.828 1.00 1.00 H new ATOM 108 N TYR A 8 -0.907 -5.243 3.511 1.00 1.00 N ATOM 109 CA TYR A 8 -1.575 -5.802 2.348 1.00 1.00 C ATOM 110 C TYR A 8 -0.692 -6.840 1.654 1.00 1.00 C ATOM 111 O TYR A 8 0.305 -6.491 1.024 1.00 1.00 O ATOM 112 CB TYR A 8 -1.810 -4.629 1.394 1.00 1.00 C ATOM 113 CG TYR A 8 -3.266 -4.470 0.950 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.859 -5.440 0.168 1.00 1.00 C ATOM 115 CD2 TYR A 8 -3.986 -3.356 1.333 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.229 -5.289 -0.249 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.356 -3.206 0.916 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.910 -4.180 0.145 1.00 1.00 C ATOM 119 OH TYR A 8 -7.204 -4.038 -0.249 1.00 1.00 O ATOM 0 H TYR A 8 -1.195 -4.295 3.754 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.501 -6.298 2.638 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.486 -3.708 1.880 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.184 -4.761 0.511 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.296 -6.312 -0.131 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.522 -2.597 1.945 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.705 -6.040 -0.861 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -5.931 -2.340 1.209 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.564 -3.199 0.107 1.00 1.00 H new ATOM 129 N TYR A 9 -1.090 -8.096 1.792 1.00 1.00 N ATOM 130 CA TYR A 9 -0.347 -9.188 1.186 1.00 1.00 C ATOM 131 C TYR A 9 0.036 -8.855 -0.258 1.00 1.00 C ATOM 132 O TYR A 9 -0.810 -8.880 -1.150 1.00 1.00 O ATOM 133 CB TYR A 9 -1.291 -10.392 1.186 1.00 1.00 C ATOM 134 CG TYR A 9 -2.774 -10.020 1.243 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.347 -9.649 2.442 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.538 -10.056 0.094 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.743 -9.299 2.495 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.934 -9.706 0.147 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.468 -9.345 1.345 1.00 1.00 C ATOM 140 OH TYR A 9 -6.786 -9.014 1.395 1.00 1.00 O ATOM 0 H TYR A 9 -1.918 -8.382 2.315 1.00 1.00 H new ATOM 0 HA TYR A 9 0.573 -9.379 1.738 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.109 -10.983 0.288 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -1.053 -11.027 2.039 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.749 -9.621 3.341 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.089 -10.347 -0.844 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.204 -9.007 3.427 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.543 -9.730 -0.744 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.177 -9.091 0.500 1.00 1.00 H new ATOM 150 N ARG A 10 1.313 -8.552 -0.443 1.00 1.00 N ATOM 151 CA ARG A 10 1.818 -8.215 -1.762 1.00 1.00 C ATOM 152 C ARG A 10 2.092 -9.487 -2.567 1.00 1.00 C ATOM 153 O ARG A 10 3.109 -10.148 -2.362 1.00 1.00 O ATOM 154 CB ARG A 10 3.105 -7.393 -1.666 1.00 1.00 C ATOM 155 CG ARG A 10 2.831 -6.012 -1.069 1.00 1.00 C ATOM 156 CD ARG A 10 3.253 -5.955 0.401 1.00 1.00 C ATOM 157 NE ARG A 10 3.740 -4.599 0.736 1.00 1.00 N ATOM 158 CZ ARG A 10 2.940 -3.548 0.963 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.610 -3.709 0.975 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.470 -2.337 1.180 1.00 1.00 N ATOM 0 H ARG A 10 2.012 -8.533 0.299 1.00 1.00 H new ATOM 0 HA ARG A 10 1.057 -7.619 -2.266 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.833 -7.921 -1.050 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.546 -7.284 -2.657 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.371 -5.254 -1.636 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.770 -5.779 -1.155 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.409 -6.215 1.040 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.036 -6.689 0.592 1.00 1.00 H new ATOM 0 HE ARG A 10 4.748 -4.455 0.798 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.206 -4.631 0.811 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.001 -2.909 1.148 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.483 -2.215 1.172 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.861 -1.537 1.353 1.00 1.00 H new ATOM 174 N GLU A 11 1.166 -9.792 -3.465 1.00 1.00 N ATOM 175 CA GLU A 11 1.295 -10.973 -4.301 1.00 1.00 C ATOM 176 C GLU A 11 1.565 -10.570 -5.752 1.00 1.00 C ATOM 177 O GLU A 11 2.615 -10.893 -6.305 1.00 1.00 O ATOM 178 CB GLU A 11 0.049 -11.855 -4.199 1.00 1.00 C ATOM 179 CG GLU A 11 -0.890 -11.353 -3.101 1.00 1.00 C ATOM 180 CD GLU A 11 -0.495 -11.926 -1.738 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.606 -11.566 -1.269 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.304 -12.709 -1.196 1.00 1.00 O ATOM 0 H GLU A 11 0.324 -9.241 -3.631 1.00 1.00 H new ATOM 0 HA GLU A 11 2.143 -11.557 -3.943 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.475 -11.862 -5.155 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.343 -12.883 -3.989 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.862 -10.264 -3.064 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.916 -11.638 -3.336 1.00 1.00 H new ATOM 189 N ASN A 12 0.598 -9.870 -6.327 1.00 1.00 N ATOM 190 CA ASN A 12 0.718 -9.419 -7.703 1.00 1.00 C ATOM 191 C ASN A 12 -0.642 -8.913 -8.189 1.00 1.00 C ATOM 192 O ASN A 12 -0.853 -7.707 -8.307 1.00 1.00 O ATOM 193 CB ASN A 12 1.153 -10.562 -8.621 1.00 1.00 C ATOM 194 CG ASN A 12 0.739 -10.290 -10.069 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.919 -9.207 -10.600 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.176 -11.331 -10.675 1.00 1.00 N ATOM 0 H ASN A 12 -0.272 -9.604 -5.865 1.00 1.00 H new ATOM 0 HA ASN A 12 1.466 -8.627 -7.735 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.234 -10.686 -8.565 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.707 -11.496 -8.281 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.135 -11.251 -11.643 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.055 -12.210 -10.172 1.00 1.00 H new ATOM 203 N MET A 13 -1.528 -9.860 -8.458 1.00 1.00 N ATOM 204 CA MET A 13 -2.861 -9.525 -8.929 1.00 1.00 C ATOM 205 C MET A 13 -3.612 -8.682 -7.896 1.00 1.00 C ATOM 206 O MET A 13 -3.015 -8.184 -6.944 1.00 1.00 O ATOM 207 CB MET A 13 -3.643 -10.811 -9.205 1.00 1.00 C ATOM 208 CG MET A 13 -2.806 -11.797 -10.022 1.00 1.00 C ATOM 209 SD MET A 13 -3.768 -13.255 -10.391 1.00 1.00 S ATOM 210 CE MET A 13 -4.726 -12.653 -11.772 1.00 1.00 C ATOM 0 H MET A 13 -1.349 -10.859 -8.359 1.00 1.00 H new ATOM 0 HA MET A 13 -2.767 -8.943 -9.846 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.936 -11.272 -8.262 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.561 -10.574 -9.743 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.475 -11.326 -10.947 1.00 1.00 H new ATOM 0 HG3 MET A 13 -1.910 -12.073 -9.467 1.00 1.00 H new ATOM 0 HE1 MET A 13 -5.781 -12.873 -11.606 1.00 1.00 H new ATOM 0 HE2 MET A 13 -4.590 -11.576 -11.867 1.00 1.00 H new ATOM 0 HE3 MET A 13 -4.393 -13.143 -12.687 1.00 1.00 H new ATOM 220 N TYR A 14 -4.912 -8.549 -8.120 1.00 1.00 N ATOM 221 CA TYR A 14 -5.750 -7.776 -7.220 1.00 1.00 C ATOM 222 C TYR A 14 -5.740 -8.373 -5.811 1.00 1.00 C ATOM 223 O TYR A 14 -6.668 -9.083 -5.428 1.00 1.00 O ATOM 224 CB TYR A 14 -7.169 -7.861 -7.787 1.00 1.00 C ATOM 225 CG TYR A 14 -8.188 -6.991 -7.049 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.806 -6.281 -5.929 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.489 -6.917 -7.503 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.765 -5.462 -5.235 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.448 -6.098 -6.809 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.039 -5.411 -5.708 1.00 1.00 C ATOM 231 OH TYR A 14 -10.945 -4.637 -5.052 1.00 1.00 O ATOM 0 H TYR A 14 -5.404 -8.964 -8.911 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.389 -6.750 -7.147 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.148 -7.567 -8.836 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.501 -8.899 -7.754 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.788 -6.340 -5.573 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.788 -7.474 -8.379 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.479 -4.900 -4.358 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.469 -6.030 -7.154 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.813 -4.696 -5.503 1.00 1.00 H new ATOM 241 N ARG A 15 -4.680 -8.063 -5.079 1.00 1.00 N ATOM 242 CA ARG A 15 -4.537 -8.560 -3.722 1.00 1.00 C ATOM 243 C ARG A 15 -4.093 -7.432 -2.788 1.00 1.00 C ATOM 244 O ARG A 15 -4.074 -7.602 -1.570 1.00 1.00 O ATOM 245 CB ARG A 15 -3.517 -9.698 -3.657 1.00 1.00 C ATOM 246 CG ARG A 15 -4.172 -11.041 -3.985 1.00 1.00 C ATOM 247 CD ARG A 15 -4.793 -11.668 -2.736 1.00 1.00 C ATOM 248 NE ARG A 15 -5.588 -12.859 -3.109 1.00 1.00 N ATOM 249 CZ ARG A 15 -5.112 -14.111 -3.109 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.973 -14.395 -2.462 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.773 -15.080 -3.756 1.00 1.00 N ATOM 0 H ARG A 15 -3.912 -7.474 -5.401 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.508 -8.939 -3.403 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.706 -9.504 -4.358 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.075 -9.738 -2.661 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -4.940 -10.899 -4.745 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.429 -11.719 -4.405 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -4.009 -11.949 -2.032 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.428 -10.940 -2.231 1.00 1.00 H new ATOM 0 HE ARG A 15 -6.560 -12.718 -3.384 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -3.469 -13.658 -1.970 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.611 -15.348 -2.462 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.639 -14.865 -4.249 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.410 -16.033 -3.755 1.00 1.00 H new ATOM 265 N TYR A 16 -3.747 -6.306 -3.394 1.00 1.00 N ATOM 266 CA TYR A 16 -3.304 -5.151 -2.632 1.00 1.00 C ATOM 267 C TYR A 16 -3.072 -3.947 -3.547 1.00 1.00 C ATOM 268 O TYR A 16 -2.695 -4.107 -4.707 1.00 1.00 O ATOM 269 CB TYR A 16 -1.975 -5.553 -1.990 1.00 1.00 C ATOM 270 CG TYR A 16 -0.743 -5.109 -2.781 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.392 -5.771 -3.941 1.00 1.00 C ATOM 272 CD2 TYR A 16 0.018 -4.047 -2.336 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.768 -5.354 -4.685 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.178 -3.630 -3.080 1.00 1.00 C ATOM 275 CZ TYR A 16 1.496 -4.304 -4.218 1.00 1.00 C ATOM 276 OH TYR A 16 2.591 -3.909 -4.921 1.00 1.00 O ATOM 0 H TYR A 16 -3.764 -6.169 -4.405 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.055 -4.867 -1.895 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.924 -5.127 -0.988 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.951 -6.637 -1.877 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -0.988 -6.602 -4.290 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.257 -3.529 -1.429 1.00 1.00 H new ATOM 0 HE1 TYR A 16 1.054 -5.863 -5.593 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.782 -2.801 -2.742 1.00 1.00 H new ATOM 0 HH TYR A 16 3.012 -3.148 -4.470 1.00 1.00 H new ATOM 286 N PRO A 17 -3.312 -2.736 -2.976 1.00 1.00 N ATOM 287 CA PRO A 17 -3.132 -1.505 -3.727 1.00 1.00 C ATOM 288 C PRO A 17 -1.648 -1.173 -3.889 1.00 1.00 C ATOM 289 O PRO A 17 -1.039 -1.512 -4.903 1.00 1.00 O ATOM 290 CB PRO A 17 -3.895 -0.451 -2.941 1.00 1.00 C ATOM 291 CG PRO A 17 -4.081 -1.024 -1.546 1.00 1.00 C ATOM 292 CD PRO A 17 -3.758 -2.508 -1.604 1.00 1.00 C ATOM 0 HA PRO A 17 -3.511 -1.575 -4.747 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.342 0.487 -2.907 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.857 -0.237 -3.407 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.427 -0.519 -0.836 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.104 -0.869 -1.203 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -2.982 -2.773 -0.886 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.633 -3.113 -1.366 1.00 1.00 H new ATOM 300 N ASN A 18 -1.107 -0.514 -2.874 1.00 1.00 N ATOM 301 CA ASN A 18 0.295 -0.133 -2.892 1.00 1.00 C ATOM 302 C ASN A 18 0.676 0.452 -1.530 1.00 1.00 C ATOM 303 O ASN A 18 1.436 -0.158 -0.780 1.00 1.00 O ATOM 304 CB ASN A 18 0.562 0.933 -3.956 1.00 1.00 C ATOM 305 CG ASN A 18 -0.747 1.540 -4.466 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.508 2.147 -3.730 1.00 1.00 O ATOM 307 ND2 ASN A 18 -0.965 1.343 -5.763 1.00 1.00 N ATOM 0 H ASN A 18 -1.614 -0.235 -2.034 1.00 1.00 H new ATOM 0 HA ASN A 18 0.884 -1.022 -3.117 1.00 1.00 H new ATOM 0 HB2 ASN A 18 1.193 1.718 -3.539 1.00 1.00 H new ATOM 0 HB3 ASN A 18 1.111 0.492 -4.788 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -1.811 1.709 -6.199 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.286 0.826 -6.321 1.00 1.00 H new ATOM 314 N GLN A 19 0.132 1.628 -1.254 1.00 1.00 N ATOM 315 CA GLN A 19 0.406 2.302 0.004 1.00 1.00 C ATOM 316 C GLN A 19 1.897 2.627 0.118 1.00 1.00 C ATOM 317 O GLN A 19 2.507 2.402 1.162 1.00 1.00 O ATOM 318 CB GLN A 19 -0.064 1.460 1.191 1.00 1.00 C ATOM 319 CG GLN A 19 -1.313 0.653 0.831 1.00 1.00 C ATOM 320 CD GLN A 19 -2.243 0.513 2.038 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.416 0.845 1.994 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.655 0.003 3.117 1.00 1.00 N ATOM 0 H GLN A 19 -0.497 2.131 -1.880 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.152 3.238 0.021 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.733 0.784 1.500 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.278 2.109 2.040 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -1.843 1.142 0.014 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.022 -0.335 0.475 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.668 -0.254 3.087 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.191 -0.131 3.975 1.00 1.00 H new ATOM 331 N VAL A 20 2.441 3.152 -0.970 1.00 1.00 N ATOM 332 CA VAL A 20 3.849 3.510 -1.005 1.00 1.00 C ATOM 333 C VAL A 20 4.016 4.830 -1.759 1.00 1.00 C ATOM 334 O VAL A 20 4.274 4.834 -2.962 1.00 1.00 O ATOM 335 CB VAL A 20 4.664 2.367 -1.613 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.663 1.144 -0.694 1.00 1.00 C ATOM 337 CG2 VAL A 20 4.148 2.006 -3.007 1.00 1.00 C ATOM 0 H VAL A 20 1.932 3.338 -1.834 1.00 1.00 H new ATOM 0 HA VAL A 20 4.230 3.662 0.005 1.00 1.00 H new ATOM 0 HB VAL A 20 5.694 2.708 -1.716 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.249 0.346 -1.150 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.100 1.411 0.268 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.639 0.802 -0.545 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.745 1.191 -3.416 1.00 1.00 H new ATOM 0 HG22 VAL A 20 3.106 1.694 -2.940 1.00 1.00 H new ATOM 0 HG23 VAL A 20 4.225 2.875 -3.660 1.00 1.00 H new ATOM 347 N TYR A 21 3.862 5.920 -1.021 1.00 1.00 N ATOM 348 CA TYR A 21 3.993 7.244 -1.605 1.00 1.00 C ATOM 349 C TYR A 21 3.677 8.331 -0.576 1.00 1.00 C ATOM 350 O TYR A 21 3.467 8.036 0.599 1.00 1.00 O ATOM 351 CB TYR A 21 2.962 7.311 -2.733 1.00 1.00 C ATOM 352 CG TYR A 21 1.710 6.469 -2.483 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.142 6.433 -1.225 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.147 5.744 -3.514 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.036 5.640 -0.989 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.031 4.951 -3.278 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.565 4.938 -2.027 1.00 1.00 C ATOM 358 OH TYR A 21 -1.678 4.189 -1.804 1.00 1.00 O ATOM 0 H TYR A 21 3.648 5.913 -0.024 1.00 1.00 H new ATOM 0 HA TYR A 21 5.011 7.408 -1.959 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.665 8.350 -2.879 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.431 6.980 -3.660 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.582 7.000 -0.418 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.591 5.772 -4.498 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.490 5.603 -0.010 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.481 4.379 -4.076 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.745 3.491 -2.489 1.00 1.00 H new ATOM 368 N TYR A 22 3.654 9.566 -1.055 1.00 1.00 N ATOM 369 CA TYR A 22 3.367 10.699 -0.192 1.00 1.00 C ATOM 370 C TYR A 22 1.917 11.160 -0.356 1.00 1.00 C ATOM 371 O TYR A 22 1.656 12.351 -0.519 1.00 1.00 O ATOM 372 CB TYR A 22 4.302 11.822 -0.645 1.00 1.00 C ATOM 373 CG TYR A 22 4.640 11.787 -2.136 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.640 11.946 -3.075 1.00 1.00 C ATOM 375 CD2 TYR A 22 5.945 11.595 -2.544 1.00 1.00 C ATOM 376 CE1 TYR A 22 3.959 11.912 -4.479 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.263 11.562 -3.948 1.00 1.00 C ATOM 378 CZ TYR A 22 5.254 11.722 -4.846 1.00 1.00 C ATOM 379 OH TYR A 22 5.555 11.691 -6.172 1.00 1.00 O ATOM 0 H TYR A 22 3.830 9.807 -2.030 1.00 1.00 H new ATOM 0 HA TYR A 22 3.513 10.431 0.854 1.00 1.00 H new ATOM 0 HB2 TYR A 22 3.841 12.781 -0.410 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.227 11.764 -0.072 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.619 12.096 -2.757 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.727 11.470 -1.810 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.187 12.035 -5.224 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.280 11.414 -4.281 1.00 1.00 H new ATOM 0 HH TYR A 22 6.518 11.549 -6.286 1.00 1.00 H new ATOM 389 N ARG A 23 1.013 10.194 -0.306 1.00 1.00 N ATOM 390 CA ARG A 23 -0.403 10.486 -0.447 1.00 1.00 C ATOM 391 C ARG A 23 -1.117 10.318 0.896 1.00 1.00 C ATOM 392 O ARG A 23 -2.014 11.091 1.227 1.00 1.00 O ATOM 393 CB ARG A 23 -1.055 9.566 -1.482 1.00 1.00 C ATOM 394 CG ARG A 23 -1.062 10.216 -2.867 1.00 1.00 C ATOM 395 CD ARG A 23 0.105 9.709 -3.716 1.00 1.00 C ATOM 396 NE ARG A 23 -0.208 8.367 -4.257 1.00 1.00 N ATOM 397 CZ ARG A 23 -0.855 8.155 -5.411 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.390 9.186 -6.079 1.00 1.00 N ATOM 399 NH2 ARG A 23 -0.968 6.911 -5.897 1.00 1.00 N ATOM 0 H ARG A 23 1.233 9.207 -0.170 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.496 11.518 -0.785 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.516 8.620 -1.523 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -2.077 9.338 -1.178 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.004 9.998 -3.370 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.998 11.299 -2.765 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.299 10.403 -4.533 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.012 9.665 -3.113 1.00 1.00 H new ATOM 0 HE ARG A 23 0.087 7.553 -3.718 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.305 10.133 -5.709 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -1.882 9.024 -6.957 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.562 6.126 -5.388 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.461 6.749 -6.775 1.00 1.00 H new ATOM 413 N PRO A 24 -0.679 9.276 1.652 1.00 1.00 N ATOM 414 CA PRO A 24 -1.266 8.996 2.952 1.00 1.00 C ATOM 415 C PRO A 24 -0.785 10.004 3.999 1.00 1.00 C ATOM 416 O PRO A 24 -0.989 9.806 5.195 1.00 1.00 O ATOM 417 CB PRO A 24 -0.855 7.568 3.270 1.00 1.00 C ATOM 418 CG PRO A 24 0.324 7.261 2.361 1.00 1.00 C ATOM 419 CD PRO A 24 0.382 8.340 1.292 1.00 1.00 C ATOM 0 HA PRO A 24 -2.352 9.093 2.953 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.576 7.466 4.319 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.677 6.876 3.090 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.252 7.240 2.933 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.209 6.278 1.905 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.355 8.831 1.277 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.221 7.922 0.298 1.00 1.00 H new ATOM 427 N VAL A 25 -0.155 11.062 3.509 1.00 1.00 N ATOM 428 CA VAL A 25 0.356 12.101 4.388 1.00 1.00 C ATOM 429 C VAL A 25 -0.750 13.122 4.660 1.00 1.00 C ATOM 430 O VAL A 25 -0.651 13.914 5.596 1.00 1.00 O ATOM 431 CB VAL A 25 1.613 12.727 3.780 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.740 11.699 3.670 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.308 13.356 2.419 1.00 1.00 C ATOM 0 H VAL A 25 0.013 11.222 2.516 1.00 1.00 H new ATOM 0 HA VAL A 25 0.651 11.679 5.349 1.00 1.00 H new ATOM 0 HB VAL A 25 1.949 13.520 4.448 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.621 12.170 3.235 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.984 11.319 4.662 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.419 10.874 3.035 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.218 13.794 2.008 1.00 1.00 H new ATOM 0 HG22 VAL A 25 0.935 12.590 1.739 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.553 14.133 2.538 1.00 1.00 H new ATOM 443 N CYS A 26 -1.778 13.071 3.826 1.00 1.00 N ATOM 444 CA CYS A 26 -2.901 13.982 3.965 1.00 1.00 C ATOM 445 C CYS A 26 -3.482 13.817 5.371 1.00 1.00 C ATOM 446 O CYS A 26 -4.298 12.884 5.541 1.00 1.00 O ATOM 447 CB CYS A 26 -3.955 13.751 2.881 1.00 1.00 C ATOM 448 SG CYS A 26 -3.184 13.860 1.225 1.00 1.00 S ATOM 449 OXT CYS A 26 -3.098 14.626 6.242 1.00 1.00 O ATOM 0 H CYS A 26 -1.857 12.412 3.051 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.558 15.008 3.832 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -4.416 12.772 3.013 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -4.749 14.492 2.971 1.00 1.00 H new ATOM 0 HG CYS A 26 -2.576 12.743 0.955 1.00 1.00 H new TER 455 CYS A 26