USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 3 CYS SG : rot -68:sc= -23.4! USER MOD Set 1.2: A 8 CYS SG : rot -152:sc= -21! USER MOD Set 1.3: A 22 CYS SG : rot -101:sc= -20.5! USER MOD Set 1.4: A 27 CYS SG : rot -129:sc= -21.5! USER MOD Single : A 1 PHE N :NH3+ 149:sc= 0.257 (180deg=0.0682) USER MOD Single : A 2 SER OG : rot -8:sc= 0.522! USER MOD Single : A 5 HIS : no HD1:sc= -0.6 X(o=-0.6,f=-0.29) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.253) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.202 -1.044 0.860 1.00 63.21 N ATOM 2 CA PHE A 1 2.261 -0.742 -0.565 1.00 42.34 C ATOM 3 C PHE A 1 2.635 -1.983 -1.370 1.00 35.30 C ATOM 4 O PHE A 1 3.357 -2.855 -0.887 1.00 33.31 O ATOM 5 CB PHE A 1 3.274 0.375 -0.830 1.00 34.30 C ATOM 6 CG PHE A 1 2.965 1.650 -0.098 1.00 61.51 C ATOM 7 CD1 PHE A 1 1.813 2.365 -0.382 1.00 10.24 C ATOM 8 CD2 PHE A 1 3.827 2.132 0.874 1.00 72.03 C ATOM 9 CE1 PHE A 1 1.527 3.539 0.290 1.00 63.11 C ATOM 10 CE2 PHE A 1 3.546 3.305 1.549 1.00 61.02 C ATOM 11 CZ PHE A 1 2.394 4.009 1.257 1.00 22.31 C ATOM 0 H1 PHE A 1 2.469 -0.200 1.405 1.00 63.21 H new ATOM 0 H2 PHE A 1 1.235 -1.329 1.115 1.00 63.21 H new ATOM 0 H3 PHE A 1 2.860 -1.819 1.078 1.00 63.21 H new ATOM 0 HA PHE A 1 1.272 -0.410 -0.881 1.00 42.34 H new ATOM 0 HB2 PHE A 1 4.267 0.031 -0.540 1.00 34.30 H new ATOM 0 HB3 PHE A 1 3.307 0.579 -1.900 1.00 34.30 H new ATOM 0 HD1 PHE A 1 1.131 2.002 -1.136 1.00 10.24 H new ATOM 0 HD2 PHE A 1 4.729 1.585 1.107 1.00 72.03 H new ATOM 0 HE1 PHE A 1 0.626 4.088 0.059 1.00 63.11 H new ATOM 0 HE2 PHE A 1 4.226 3.671 2.304 1.00 61.02 H new ATOM 0 HZ PHE A 1 2.172 4.925 1.784 1.00 22.31 H new ATOM 21 N SER A 2 2.136 -2.056 -2.600 1.00 43.22 N ATOM 22 CA SER A 2 2.413 -3.192 -3.471 1.00 61.12 C ATOM 23 C SER A 2 2.412 -2.766 -4.936 1.00 71.43 C ATOM 24 O SER A 2 1.446 -2.179 -5.424 1.00 14.24 O ATOM 25 CB SER A 2 1.378 -4.297 -3.248 1.00 42.54 C ATOM 26 OG SER A 2 0.210 -4.063 -4.015 1.00 54.41 O ATOM 0 H SER A 2 1.538 -1.342 -3.016 1.00 43.22 H new ATOM 0 HA SER A 2 3.403 -3.576 -3.223 1.00 61.12 H new ATOM 0 HB2 SER A 2 1.807 -5.262 -3.518 1.00 42.54 H new ATOM 0 HB3 SER A 2 1.118 -4.349 -2.191 1.00 42.54 H new ATOM 0 HG SER A 2 0.265 -3.178 -4.433 1.00 54.41 H new ATOM 32 N CYS A 3 3.502 -3.067 -5.634 1.00 60.11 N ATOM 33 CA CYS A 3 3.629 -2.716 -7.043 1.00 64.44 C ATOM 34 C CYS A 3 2.596 -3.460 -7.885 1.00 30.14 C ATOM 35 O CYS A 3 2.813 -4.604 -8.284 1.00 71.24 O ATOM 36 CB CYS A 3 5.039 -3.038 -7.545 1.00 75.02 C ATOM 37 SG CYS A 3 5.319 -2.616 -9.295 1.00 21.01 S ATOM 0 H CYS A 3 4.310 -3.553 -5.246 1.00 60.11 H new ATOM 0 HA CYS A 3 3.450 -1.645 -7.142 1.00 64.44 H new ATOM 0 HB2 CYS A 3 5.763 -2.501 -6.932 1.00 75.02 H new ATOM 0 HB3 CYS A 3 5.229 -4.102 -7.404 1.00 75.02 H new ATOM 0 HG CYS A 3 4.606 -3.399 -10.050 1.00 21.01 H new ATOM 42 N ASP A 4 1.473 -2.802 -8.149 1.00 73.21 N ATOM 43 CA ASP A 4 0.406 -3.400 -8.944 1.00 12.52 C ATOM 44 C ASP A 4 0.748 -3.359 -10.430 1.00 35.50 C ATOM 45 O ASP A 4 0.711 -2.301 -11.058 1.00 11.31 O ATOM 46 CB ASP A 4 -0.916 -2.672 -8.692 1.00 4.42 C ATOM 47 CG ASP A 4 -2.014 -3.609 -8.228 1.00 44.45 C ATOM 48 OD1 ASP A 4 -1.781 -4.364 -7.261 1.00 65.14 O ATOM 49 OD2 ASP A 4 -3.106 -3.586 -8.832 1.00 52.02 O ATOM 0 H ASP A 4 1.277 -1.855 -7.825 1.00 73.21 H new ATOM 0 HA ASP A 4 0.301 -4.442 -8.642 1.00 12.52 H new ATOM 0 HB2 ASP A 4 -0.763 -1.897 -7.941 1.00 4.42 H new ATOM 0 HB3 ASP A 4 -1.232 -2.172 -9.607 1.00 4.42 H new ATOM 54 N HIS A 5 1.081 -4.520 -10.987 1.00 11.51 N ATOM 55 CA HIS A 5 1.430 -4.617 -12.400 1.00 11.02 C ATOM 56 C HIS A 5 0.349 -3.985 -13.271 1.00 73.33 C ATOM 57 O HIS A 5 0.632 -3.469 -14.352 1.00 60.34 O ATOM 58 CB HIS A 5 1.632 -6.079 -12.797 1.00 71.52 C ATOM 59 CG HIS A 5 1.939 -6.268 -14.251 1.00 35.30 C ATOM 60 ND1 HIS A 5 1.565 -7.391 -14.959 1.00 53.45 N ATOM 61 CD2 HIS A 5 2.586 -5.468 -15.130 1.00 61.53 C ATOM 62 CE1 HIS A 5 1.971 -7.274 -16.211 1.00 55.12 C ATOM 63 NE2 HIS A 5 2.593 -6.116 -16.341 1.00 73.12 N ATOM 0 H HIS A 5 1.116 -5.405 -10.482 1.00 11.51 H new ATOM 0 HA HIS A 5 2.362 -4.074 -12.557 1.00 11.02 H new ATOM 0 HB2 HIS A 5 2.445 -6.499 -12.205 1.00 71.52 H new ATOM 0 HB3 HIS A 5 0.733 -6.642 -12.548 1.00 71.52 H new ATOM 0 HD2 HIS A 5 3.017 -4.500 -14.919 1.00 61.53 H new ATOM 0 HE1 HIS A 5 1.820 -8.002 -16.995 1.00 55.12 H new ATOM 0 HE2 HIS A 5 3.011 -5.761 -17.201 1.00 73.12 H new ATOM 71 N SER A 6 -0.891 -4.031 -12.794 1.00 0.41 N ATOM 72 CA SER A 6 -2.015 -3.467 -13.532 1.00 14.03 C ATOM 73 C SER A 6 -1.859 -1.958 -13.691 1.00 44.23 C ATOM 74 O SER A 6 -1.880 -1.435 -14.805 1.00 53.10 O ATOM 75 CB SER A 6 -3.331 -3.782 -12.817 1.00 1.31 C ATOM 76 OG SER A 6 -4.133 -4.660 -13.588 1.00 3.04 O ATOM 0 H SER A 6 -1.142 -4.453 -11.900 1.00 0.41 H new ATOM 0 HA SER A 6 -2.030 -3.920 -14.524 1.00 14.03 H new ATOM 0 HB2 SER A 6 -3.122 -4.233 -11.847 1.00 1.31 H new ATOM 0 HB3 SER A 6 -3.876 -2.857 -12.628 1.00 1.31 H new ATOM 0 HG SER A 6 -4.967 -4.847 -13.109 1.00 3.04 H new ATOM 82 N ALA A 7 -1.701 -1.264 -12.569 1.00 3.30 N ATOM 83 CA ALA A 7 -1.538 0.185 -12.583 1.00 72.30 C ATOM 84 C ALA A 7 -0.427 0.603 -13.539 1.00 43.24 C ATOM 85 O ALA A 7 -0.622 1.467 -14.395 1.00 10.54 O ATOM 86 CB ALA A 7 -1.250 0.697 -11.180 1.00 13.24 C ATOM 0 H ALA A 7 -1.682 -1.682 -11.639 1.00 3.30 H new ATOM 0 HA ALA A 7 -2.470 0.627 -12.935 1.00 72.30 H new ATOM 0 HB1 ALA A 7 -1.131 1.780 -11.205 1.00 13.24 H new ATOM 0 HB2 ALA A 7 -2.079 0.439 -10.521 1.00 13.24 H new ATOM 0 HB3 ALA A 7 -0.334 0.240 -10.807 1.00 13.24 H new ATOM 92 N CYS A 8 0.740 -0.014 -13.389 1.00 63.34 N ATOM 93 CA CYS A 8 1.884 0.294 -14.239 1.00 3.43 C ATOM 94 C CYS A 8 1.589 -0.051 -15.695 1.00 61.15 C ATOM 95 O CYS A 8 1.864 0.738 -16.599 1.00 61.31 O ATOM 96 CB CYS A 8 3.121 -0.470 -13.762 1.00 71.12 C ATOM 97 SG CYS A 8 3.643 -0.056 -12.067 1.00 25.11 S ATOM 0 H CYS A 8 0.919 -0.731 -12.686 1.00 63.34 H new ATOM 0 HA CYS A 8 2.078 1.364 -14.170 1.00 3.43 H new ATOM 0 HB2 CYS A 8 2.918 -1.539 -13.817 1.00 71.12 H new ATOM 0 HB3 CYS A 8 3.946 -0.267 -14.445 1.00 71.12 H new ATOM 0 HG CYS A 8 4.924 -0.241 -11.950 1.00 25.11 H new ATOM 102 N ALA A 9 1.027 -1.235 -15.915 1.00 25.42 N ATOM 103 CA ALA A 9 0.693 -1.685 -17.260 1.00 52.34 C ATOM 104 C ALA A 9 -0.128 -0.635 -18.001 1.00 54.14 C ATOM 105 O ALA A 9 0.171 -0.291 -19.145 1.00 4.02 O ATOM 106 CB ALA A 9 -0.062 -3.005 -17.204 1.00 11.53 C ATOM 0 H ALA A 9 0.793 -1.900 -15.178 1.00 25.42 H new ATOM 0 HA ALA A 9 1.623 -1.835 -17.808 1.00 52.34 H new ATOM 0 HB1 ALA A 9 -0.305 -3.329 -18.216 1.00 11.53 H new ATOM 0 HB2 ALA A 9 0.559 -3.759 -16.721 1.00 11.53 H new ATOM 0 HB3 ALA A 9 -0.982 -2.874 -16.635 1.00 11.53 H new ATOM 112 N VAL A 10 -1.166 -0.129 -17.343 1.00 35.11 N ATOM 113 CA VAL A 10 -2.031 0.882 -17.939 1.00 50.12 C ATOM 114 C VAL A 10 -1.303 2.214 -18.081 1.00 25.22 C ATOM 115 O VAL A 10 -1.330 2.838 -19.141 1.00 50.35 O ATOM 116 CB VAL A 10 -3.307 1.094 -17.103 1.00 21.12 C ATOM 117 CG1 VAL A 10 -4.198 2.147 -17.745 1.00 22.55 C ATOM 118 CG2 VAL A 10 -4.056 -0.219 -16.933 1.00 72.11 C ATOM 0 H VAL A 10 -1.428 -0.403 -16.396 1.00 35.11 H new ATOM 0 HA VAL A 10 -2.310 0.516 -18.927 1.00 50.12 H new ATOM 0 HB VAL A 10 -3.018 1.452 -16.115 1.00 21.12 H new ATOM 0 HG11 VAL A 10 -5.094 2.283 -17.140 1.00 22.55 H new ATOM 0 HG12 VAL A 10 -3.657 3.091 -17.809 1.00 22.55 H new ATOM 0 HG13 VAL A 10 -4.482 1.822 -18.746 1.00 22.55 H new ATOM 0 HG21 VAL A 10 -4.955 -0.051 -16.340 1.00 72.11 H new ATOM 0 HG22 VAL A 10 -4.335 -0.608 -17.912 1.00 72.11 H new ATOM 0 HG23 VAL A 10 -3.416 -0.940 -16.425 1.00 72.11 H new ATOM 128 N ARG A 11 -0.651 2.643 -17.005 1.00 22.20 N ATOM 129 CA ARG A 11 0.085 3.901 -17.009 1.00 1.32 C ATOM 130 C ARG A 11 1.170 3.893 -18.082 1.00 1.43 C ATOM 131 O ARG A 11 1.628 4.947 -18.525 1.00 11.12 O ATOM 132 CB ARG A 11 0.712 4.154 -15.636 1.00 51.45 C ATOM 133 CG ARG A 11 1.074 5.610 -15.391 1.00 53.13 C ATOM 134 CD ARG A 11 0.777 6.024 -13.959 1.00 13.35 C ATOM 135 NE ARG A 11 -0.543 6.637 -13.828 1.00 64.12 N ATOM 136 CZ ARG A 11 -1.074 6.996 -12.665 1.00 75.21 C ATOM 137 NH1 ARG A 11 -0.403 6.805 -11.538 1.00 62.20 N ATOM 138 NH2 ARG A 11 -2.281 7.548 -12.628 1.00 23.31 N ATOM 0 H ARG A 11 -0.618 2.138 -16.120 1.00 22.20 H new ATOM 0 HA ARG A 11 -0.618 4.703 -17.234 1.00 1.32 H new ATOM 0 HB2 ARG A 11 0.017 3.826 -14.863 1.00 51.45 H new ATOM 0 HB3 ARG A 11 1.610 3.544 -15.538 1.00 51.45 H new ATOM 0 HG2 ARG A 11 2.132 5.764 -15.603 1.00 53.13 H new ATOM 0 HG3 ARG A 11 0.515 6.246 -16.078 1.00 53.13 H new ATOM 0 HD2 ARG A 11 0.837 5.151 -13.309 1.00 13.35 H new ATOM 0 HD3 ARG A 11 1.538 6.727 -13.620 1.00 13.35 H new ATOM 0 HE ARG A 11 -1.086 6.798 -14.676 1.00 64.12 H new ATOM 0 HH11 ARG A 11 0.524 6.381 -11.562 1.00 62.20 H new ATOM 0 HH12 ARG A 11 -0.814 7.082 -10.647 1.00 62.20 H new ATOM 0 HH21 ARG A 11 -2.801 7.696 -13.493 1.00 23.31 H new ATOM 0 HH22 ARG A 11 -2.689 7.824 -11.735 1.00 23.31 H new ATOM 152 N CYS A 12 1.578 2.698 -18.495 1.00 34.02 N ATOM 153 CA CYS A 12 2.609 2.551 -19.515 1.00 1.44 C ATOM 154 C CYS A 12 2.000 2.587 -20.913 1.00 42.13 C ATOM 155 O CYS A 12 2.449 3.339 -21.779 1.00 44.22 O ATOM 156 CB CYS A 12 3.373 1.241 -19.312 1.00 43.53 C ATOM 157 SG CYS A 12 4.595 1.294 -17.962 1.00 14.13 S ATOM 0 H CYS A 12 1.210 1.816 -18.138 1.00 34.02 H new ATOM 0 HA CYS A 12 3.302 3.387 -19.419 1.00 1.44 H new ATOM 0 HB2 CYS A 12 2.658 0.444 -19.109 1.00 43.53 H new ATOM 0 HB3 CYS A 12 3.884 0.983 -20.240 1.00 43.53 H new ATOM 162 N LEU A 13 0.975 1.769 -21.127 1.00 42.41 N ATOM 163 CA LEU A 13 0.303 1.707 -22.420 1.00 63.25 C ATOM 164 C LEU A 13 -0.337 3.047 -22.767 1.00 43.31 C ATOM 165 O LEU A 13 -0.528 3.370 -23.939 1.00 11.41 O ATOM 166 CB LEU A 13 -0.761 0.608 -22.412 1.00 23.21 C ATOM 167 CG LEU A 13 -2.185 1.055 -22.080 1.00 22.12 C ATOM 168 CD1 LEU A 13 -2.922 1.471 -23.343 1.00 60.33 C ATOM 169 CD2 LEU A 13 -2.938 -0.055 -21.361 1.00 52.12 C ATOM 0 H LEU A 13 0.591 1.140 -20.422 1.00 42.41 H new ATOM 0 HA LEU A 13 1.051 1.475 -23.179 1.00 63.25 H new ATOM 0 HB2 LEU A 13 -0.770 0.132 -23.393 1.00 23.21 H new ATOM 0 HB3 LEU A 13 -0.463 -0.153 -21.691 1.00 23.21 H new ATOM 0 HG LEU A 13 -2.129 1.918 -21.416 1.00 22.12 H new ATOM 0 HD11 LEU A 13 -3.934 1.786 -23.087 1.00 60.33 H new ATOM 0 HD12 LEU A 13 -2.393 2.298 -23.817 1.00 60.33 H new ATOM 0 HD13 LEU A 13 -2.968 0.628 -24.032 1.00 60.33 H new ATOM 0 HD21 LEU A 13 -3.950 0.280 -21.132 1.00 52.12 H new ATOM 0 HD22 LEU A 13 -2.984 -0.937 -22.000 1.00 52.12 H new ATOM 0 HD23 LEU A 13 -2.421 -0.305 -20.435 1.00 52.12 H new ATOM 181 N ALA A 14 -0.663 3.824 -21.740 1.00 15.44 N ATOM 182 CA ALA A 14 -1.278 5.132 -21.936 1.00 23.34 C ATOM 183 C ALA A 14 -0.229 6.186 -22.271 1.00 43.42 C ATOM 184 O ALA A 14 -0.539 7.211 -22.878 1.00 65.14 O ATOM 185 CB ALA A 14 -2.060 5.538 -20.696 1.00 10.53 C ATOM 0 H ALA A 14 -0.512 3.571 -20.763 1.00 15.44 H new ATOM 0 HA ALA A 14 -1.966 5.061 -22.779 1.00 23.34 H new ATOM 0 HB1 ALA A 14 -2.514 6.516 -20.856 1.00 10.53 H new ATOM 0 HB2 ALA A 14 -2.841 4.803 -20.502 1.00 10.53 H new ATOM 0 HB3 ALA A 14 -1.386 5.586 -19.841 1.00 10.53 H new ATOM 191 N GLN A 15 1.012 5.928 -21.871 1.00 43.23 N ATOM 192 CA GLN A 15 2.106 6.857 -22.129 1.00 42.22 C ATOM 193 C GLN A 15 2.833 6.497 -23.420 1.00 64.05 C ATOM 194 O GLN A 15 3.959 6.938 -23.654 1.00 71.21 O ATOM 195 CB GLN A 15 3.091 6.856 -20.958 1.00 54.53 C ATOM 196 CG GLN A 15 3.047 8.128 -20.126 1.00 33.42 C ATOM 197 CD GLN A 15 4.231 8.252 -19.188 1.00 30.14 C ATOM 198 OE1 GLN A 15 5.342 8.572 -19.611 1.00 1.22 O ATOM 199 NE2 GLN A 15 3.999 7.999 -17.905 1.00 24.22 N ATOM 0 H GLN A 15 1.285 5.084 -21.367 1.00 43.23 H new ATOM 0 HA GLN A 15 1.683 7.856 -22.238 1.00 42.22 H new ATOM 0 HB2 GLN A 15 2.877 6.003 -20.314 1.00 54.53 H new ATOM 0 HB3 GLN A 15 4.101 6.719 -21.344 1.00 54.53 H new ATOM 0 HG2 GLN A 15 3.023 8.992 -20.790 1.00 33.42 H new ATOM 0 HG3 GLN A 15 2.125 8.146 -19.545 1.00 33.42 H new ATOM 0 HE21 GLN A 15 3.062 7.737 -17.598 1.00 24.22 H new ATOM 0 HE22 GLN A 15 4.758 8.067 -17.227 1.00 24.22 H new ATOM 208 N ARG A 16 2.183 5.693 -24.255 1.00 41.04 N ATOM 209 CA ARG A 16 2.769 5.272 -25.523 1.00 12.35 C ATOM 210 C ARG A 16 4.026 4.439 -25.290 1.00 72.04 C ATOM 211 O ARG A 16 5.085 4.728 -25.847 1.00 24.24 O ATOM 212 CB ARG A 16 3.104 6.492 -26.384 1.00 21.54 C ATOM 213 CG ARG A 16 1.969 7.497 -26.484 1.00 13.11 C ATOM 214 CD ARG A 16 2.001 8.243 -27.809 1.00 11.25 C ATOM 215 NE ARG A 16 0.948 7.794 -28.716 1.00 24.43 N ATOM 216 CZ ARG A 16 0.850 8.189 -29.980 1.00 75.20 C ATOM 217 NH1 ARG A 16 1.735 9.037 -30.484 1.00 63.22 N ATOM 218 NH2 ARG A 16 -0.137 7.735 -30.743 1.00 43.01 N ATOM 0 H ARG A 16 1.251 5.320 -24.077 1.00 41.04 H new ATOM 0 HA ARG A 16 2.038 4.656 -26.047 1.00 12.35 H new ATOM 0 HB2 ARG A 16 3.982 6.988 -25.970 1.00 21.54 H new ATOM 0 HB3 ARG A 16 3.370 6.157 -27.386 1.00 21.54 H new ATOM 0 HG2 ARG A 16 1.015 6.981 -26.378 1.00 13.11 H new ATOM 0 HG3 ARG A 16 2.039 8.210 -25.662 1.00 13.11 H new ATOM 0 HD2 ARG A 16 1.890 9.312 -27.626 1.00 11.25 H new ATOM 0 HD3 ARG A 16 2.972 8.100 -28.282 1.00 11.25 H new ATOM 0 HE ARG A 16 0.250 7.142 -28.359 1.00 24.43 H new ATOM 0 HH11 ARG A 16 2.494 9.388 -29.901 1.00 63.22 H new ATOM 0 HH12 ARG A 16 1.657 9.338 -31.455 1.00 63.22 H new ATOM 0 HH21 ARG A 16 -0.820 7.083 -30.358 1.00 43.01 H new ATOM 0 HH22 ARG A 16 -0.212 8.039 -31.714 1.00 43.01 H new ATOM 232 N ARG A 17 3.900 3.405 -24.465 1.00 72.12 N ATOM 233 CA ARG A 17 5.026 2.531 -24.158 1.00 74.11 C ATOM 234 C ARG A 17 4.627 1.064 -24.289 1.00 34.01 C ATOM 235 O ARG A 17 5.335 0.172 -23.820 1.00 53.34 O ATOM 236 CB ARG A 17 5.542 2.806 -22.744 1.00 55.14 C ATOM 237 CG ARG A 17 5.754 4.282 -22.450 1.00 41.02 C ATOM 238 CD ARG A 17 6.870 4.865 -23.303 1.00 23.12 C ATOM 239 NE ARG A 17 8.190 4.571 -22.752 1.00 4.23 N ATOM 240 CZ ARG A 17 9.303 5.181 -23.145 1.00 22.12 C ATOM 241 NH1 ARG A 17 9.255 6.113 -24.086 1.00 40.31 N ATOM 242 NH2 ARG A 17 10.467 4.859 -22.595 1.00 63.34 N ATOM 0 H ARG A 17 3.030 3.152 -23.997 1.00 72.12 H new ATOM 0 HA ARG A 17 5.821 2.739 -24.874 1.00 74.11 H new ATOM 0 HB2 ARG A 17 4.834 2.398 -22.022 1.00 55.14 H new ATOM 0 HB3 ARG A 17 6.484 2.277 -22.601 1.00 55.14 H new ATOM 0 HG2 ARG A 17 4.829 4.828 -22.636 1.00 41.02 H new ATOM 0 HG3 ARG A 17 5.994 4.413 -21.395 1.00 41.02 H new ATOM 0 HD2 ARG A 17 6.801 4.463 -24.314 1.00 23.12 H new ATOM 0 HD3 ARG A 17 6.741 5.945 -23.380 1.00 23.12 H new ATOM 0 HE ARG A 17 8.261 3.858 -22.026 1.00 4.23 H new ATOM 0 HH11 ARG A 17 8.362 6.364 -24.510 1.00 40.31 H new ATOM 0 HH12 ARG A 17 10.111 6.580 -24.386 1.00 40.31 H new ATOM 0 HH21 ARG A 17 10.508 4.143 -21.870 1.00 63.34 H new ATOM 0 HH22 ARG A 17 11.321 5.328 -22.897 1.00 63.34 H new ATOM 256 N LYS A 18 3.488 0.821 -24.929 1.00 33.24 N ATOM 257 CA LYS A 18 2.993 -0.537 -25.123 1.00 24.14 C ATOM 258 C LYS A 18 2.955 -1.296 -23.800 1.00 63.42 C ATOM 259 O LYS A 18 3.109 -2.517 -23.769 1.00 45.52 O ATOM 260 CB LYS A 18 3.874 -1.284 -26.127 1.00 24.05 C ATOM 261 CG LYS A 18 3.185 -2.473 -26.774 1.00 4.30 C ATOM 262 CD LYS A 18 2.091 -2.030 -27.731 1.00 3.21 C ATOM 263 CE LYS A 18 2.105 -2.851 -29.011 1.00 54.22 C ATOM 264 NZ LYS A 18 3.033 -2.280 -30.026 1.00 72.33 N ATOM 0 H LYS A 18 2.890 1.548 -25.322 1.00 33.24 H new ATOM 0 HA LYS A 18 1.978 -0.475 -25.515 1.00 24.14 H new ATOM 0 HB2 LYS A 18 4.191 -0.590 -26.906 1.00 24.05 H new ATOM 0 HB3 LYS A 18 4.776 -1.629 -25.621 1.00 24.05 H new ATOM 0 HG2 LYS A 18 3.920 -3.072 -27.312 1.00 4.30 H new ATOM 0 HG3 LYS A 18 2.757 -3.112 -26.001 1.00 4.30 H new ATOM 0 HD2 LYS A 18 1.120 -2.127 -27.246 1.00 3.21 H new ATOM 0 HD3 LYS A 18 2.222 -0.975 -27.972 1.00 3.21 H new ATOM 0 HE2 LYS A 18 2.402 -3.875 -28.783 1.00 54.22 H new ATOM 0 HE3 LYS A 18 1.098 -2.896 -29.425 1.00 54.22 H new ATOM 0 HZ1 LYS A 18 3.014 -2.868 -30.884 1.00 72.33 H new ATOM 0 HZ2 LYS A 18 2.735 -1.312 -30.263 1.00 72.33 H new ATOM 0 HZ3 LYS A 18 3.999 -2.260 -29.641 1.00 72.33 H new ATOM 278 N GLY A 19 2.747 -0.566 -22.709 1.00 4.41 N ATOM 279 CA GLY A 19 2.691 -1.188 -21.399 1.00 43.20 C ATOM 280 C GLY A 19 4.068 -1.427 -20.812 1.00 20.15 C ATOM 281 O GLY A 19 5.081 -1.121 -21.440 1.00 15.24 O ATOM 0 H GLY A 19 2.616 0.446 -22.709 1.00 4.41 H new ATOM 0 HA2 GLY A 19 2.116 -0.554 -20.723 1.00 43.20 H new ATOM 0 HA3 GLY A 19 2.161 -2.138 -21.473 1.00 43.20 H new ATOM 285 N GLY A 20 4.106 -1.975 -19.601 1.00 21.43 N ATOM 286 CA GLY A 20 5.374 -2.244 -18.948 1.00 31.42 C ATOM 287 C GLY A 20 5.295 -3.416 -17.990 1.00 25.53 C ATOM 288 O GLY A 20 4.480 -4.322 -18.169 1.00 44.31 O ATOM 0 H GLY A 20 3.282 -2.237 -19.061 1.00 21.43 H new ATOM 0 HA2 GLY A 20 6.133 -2.447 -19.704 1.00 31.42 H new ATOM 0 HA3 GLY A 20 5.695 -1.355 -18.405 1.00 31.42 H new ATOM 292 N LYS A 21 6.146 -3.402 -16.969 1.00 61.31 N ATOM 293 CA LYS A 21 6.171 -4.472 -15.978 1.00 42.34 C ATOM 294 C LYS A 21 6.754 -3.977 -14.659 1.00 24.24 C ATOM 295 O LYS A 21 7.400 -2.930 -14.607 1.00 65.21 O ATOM 296 CB LYS A 21 6.989 -5.657 -16.497 1.00 51.44 C ATOM 297 CG LYS A 21 8.361 -5.267 -17.018 1.00 44.11 C ATOM 298 CD LYS A 21 8.526 -5.631 -18.484 1.00 71.41 C ATOM 299 CE LYS A 21 9.151 -7.008 -18.649 1.00 71.23 C ATOM 300 NZ LYS A 21 8.132 -8.092 -18.578 1.00 61.03 N ATOM 0 H LYS A 21 6.828 -2.661 -16.806 1.00 61.31 H new ATOM 0 HA LYS A 21 5.145 -4.796 -15.803 1.00 42.34 H new ATOM 0 HB2 LYS A 21 7.108 -6.385 -15.694 1.00 51.44 H new ATOM 0 HB3 LYS A 21 6.433 -6.150 -17.295 1.00 51.44 H new ATOM 0 HG2 LYS A 21 8.508 -4.195 -16.890 1.00 44.11 H new ATOM 0 HG3 LYS A 21 9.130 -5.767 -16.429 1.00 44.11 H new ATOM 0 HD2 LYS A 21 7.554 -5.610 -18.977 1.00 71.41 H new ATOM 0 HD3 LYS A 21 9.150 -4.886 -18.977 1.00 71.41 H new ATOM 0 HE2 LYS A 21 9.669 -7.059 -19.606 1.00 71.23 H new ATOM 0 HE3 LYS A 21 9.900 -7.162 -17.872 1.00 71.23 H new ATOM 0 HZ1 LYS A 21 8.524 -8.964 -18.988 1.00 61.03 H new ATOM 0 HZ2 LYS A 21 7.874 -8.262 -17.585 1.00 61.03 H new ATOM 0 HZ3 LYS A 21 7.286 -7.808 -19.112 1.00 61.03 H new ATOM 314 N CYS A 22 6.524 -4.737 -13.593 1.00 73.33 N ATOM 315 CA CYS A 22 7.027 -4.377 -12.273 1.00 72.51 C ATOM 316 C CYS A 22 8.244 -5.221 -11.907 1.00 24.05 C ATOM 317 O CYS A 22 8.119 -6.398 -11.567 1.00 3.34 O ATOM 318 CB CYS A 22 5.932 -4.558 -11.220 1.00 74.42 C ATOM 319 SG CYS A 22 5.251 -2.995 -10.580 1.00 35.04 S ATOM 0 H CYS A 22 5.992 -5.607 -13.618 1.00 73.33 H new ATOM 0 HA CYS A 22 7.327 -3.329 -12.299 1.00 72.51 H new ATOM 0 HB2 CYS A 22 5.121 -5.145 -11.651 1.00 74.42 H new ATOM 0 HB3 CYS A 22 6.335 -5.134 -10.387 1.00 74.42 H new ATOM 0 HG CYS A 22 5.784 -2.730 -9.424 1.00 35.04 H new ATOM 324 N LYS A 23 9.423 -4.611 -11.978 1.00 32.22 N ATOM 325 CA LYS A 23 10.664 -5.304 -11.652 1.00 41.54 C ATOM 326 C LYS A 23 11.053 -5.068 -10.196 1.00 50.15 C ATOM 327 O LYS A 23 11.624 -4.032 -9.857 1.00 33.43 O ATOM 328 CB LYS A 23 11.791 -4.834 -12.575 1.00 1.41 C ATOM 329 CG LYS A 23 12.528 -5.970 -13.263 1.00 54.20 C ATOM 330 CD LYS A 23 13.043 -5.553 -14.630 1.00 71.24 C ATOM 331 CE LYS A 23 14.560 -5.641 -14.705 1.00 14.52 C ATOM 332 NZ LYS A 23 15.059 -5.438 -16.093 1.00 24.31 N ATOM 0 H LYS A 23 9.545 -3.638 -12.258 1.00 32.22 H new ATOM 0 HA LYS A 23 10.504 -6.372 -11.798 1.00 41.54 H new ATOM 0 HB2 LYS A 23 11.375 -4.170 -13.333 1.00 1.41 H new ATOM 0 HB3 LYS A 23 12.504 -4.248 -11.995 1.00 1.41 H new ATOM 0 HG2 LYS A 23 13.363 -6.292 -12.641 1.00 54.20 H new ATOM 0 HG3 LYS A 23 11.861 -6.826 -13.370 1.00 54.20 H new ATOM 0 HD2 LYS A 23 12.602 -6.191 -15.396 1.00 71.24 H new ATOM 0 HD3 LYS A 23 12.726 -4.532 -14.844 1.00 71.24 H new ATOM 0 HE2 LYS A 23 15.000 -4.891 -14.047 1.00 14.52 H new ATOM 0 HE3 LYS A 23 14.886 -6.615 -14.341 1.00 14.52 H new ATOM 0 HZ1 LYS A 23 16.097 -5.505 -16.102 1.00 24.31 H new ATOM 0 HZ2 LYS A 23 14.659 -6.168 -16.716 1.00 24.31 H new ATOM 0 HZ3 LYS A 23 14.770 -4.498 -16.432 1.00 24.31 H new ATOM 346 N ASN A 24 10.741 -6.036 -9.341 1.00 62.32 N ATOM 347 CA ASN A 24 11.059 -5.934 -7.922 1.00 3.04 C ATOM 348 C ASN A 24 10.460 -4.666 -7.320 1.00 22.41 C ATOM 349 O ASN A 24 10.988 -4.115 -6.355 1.00 32.53 O ATOM 350 CB ASN A 24 12.575 -5.943 -7.715 1.00 44.45 C ATOM 351 CG ASN A 24 13.150 -7.346 -7.707 1.00 72.01 C ATOM 352 OD1 ASN A 24 13.408 -7.917 -6.647 1.00 42.33 O ATOM 353 ND2 ASN A 24 13.353 -7.909 -8.893 1.00 33.25 N ATOM 0 H ASN A 24 10.268 -6.900 -9.606 1.00 62.32 H new ATOM 0 HA ASN A 24 10.625 -6.796 -7.415 1.00 3.04 H new ATOM 0 HB2 ASN A 24 13.050 -5.363 -8.506 1.00 44.45 H new ATOM 0 HB3 ASN A 24 12.813 -5.451 -6.772 1.00 44.45 H new ATOM 0 HD21 ASN A 24 13.737 -8.852 -8.951 1.00 33.25 H new ATOM 0 HD22 ASN A 24 13.124 -7.398 -9.746 1.00 33.25 H new ATOM 360 N GLY A 25 9.353 -4.209 -7.898 1.00 22.44 N ATOM 361 CA GLY A 25 8.700 -3.011 -7.405 1.00 50.21 C ATOM 362 C GLY A 25 8.850 -1.837 -8.353 1.00 24.42 C ATOM 363 O GLY A 25 7.990 -0.958 -8.404 1.00 63.02 O ATOM 0 H GLY A 25 8.897 -4.647 -8.698 1.00 22.44 H new ATOM 0 HA2 GLY A 25 7.641 -3.216 -7.250 1.00 50.21 H new ATOM 0 HA3 GLY A 25 9.119 -2.746 -6.434 1.00 50.21 H new ATOM 367 N ASP A 26 9.946 -1.822 -9.104 1.00 22.34 N ATOM 368 CA ASP A 26 10.207 -0.747 -10.054 1.00 21.41 C ATOM 369 C ASP A 26 9.308 -0.876 -11.280 1.00 10.44 C ATOM 370 O ASP A 26 9.379 -1.861 -12.014 1.00 75.33 O ATOM 371 CB ASP A 26 11.676 -0.760 -10.480 1.00 50.10 C ATOM 372 CG ASP A 26 12.622 -0.652 -9.300 1.00 70.13 C ATOM 373 OD1 ASP A 26 12.365 0.182 -8.407 1.00 54.32 O ATOM 374 OD2 ASP A 26 13.619 -1.403 -9.270 1.00 3.35 O ATOM 0 H ASP A 26 10.668 -2.542 -9.073 1.00 22.34 H new ATOM 0 HA ASP A 26 9.988 0.201 -9.562 1.00 21.41 H new ATOM 0 HB2 ASP A 26 11.885 -1.680 -11.026 1.00 50.10 H new ATOM 0 HB3 ASP A 26 11.860 0.067 -11.166 1.00 50.10 H new ATOM 379 N CYS A 27 8.462 0.127 -11.494 1.00 21.51 N ATOM 380 CA CYS A 27 7.547 0.126 -12.629 1.00 43.31 C ATOM 381 C CYS A 27 8.263 0.561 -13.905 1.00 2.54 C ATOM 382 O CYS A 27 8.395 1.754 -14.179 1.00 43.32 O ATOM 383 CB CYS A 27 6.361 1.053 -12.355 1.00 42.13 C ATOM 384 SG CYS A 27 4.965 0.244 -11.510 1.00 20.00 S ATOM 0 H CYS A 27 8.392 0.950 -10.896 1.00 21.51 H new ATOM 0 HA CYS A 27 7.180 -0.891 -12.768 1.00 43.31 H new ATOM 0 HB2 CYS A 27 6.702 1.892 -11.749 1.00 42.13 H new ATOM 0 HB3 CYS A 27 6.010 1.465 -13.301 1.00 42.13 H new ATOM 0 HG CYS A 27 3.866 0.484 -12.161 1.00 20.00 H new ATOM 389 N VAL A 28 8.723 -0.415 -14.681 1.00 3.42 N ATOM 390 CA VAL A 28 9.424 -0.134 -15.928 1.00 4.51 C ATOM 391 C VAL A 28 8.473 -0.189 -17.118 1.00 11.23 C ATOM 392 O VAL A 28 7.628 -1.079 -17.210 1.00 74.51 O ATOM 393 CB VAL A 28 10.577 -1.128 -16.160 1.00 64.00 C ATOM 394 CG1 VAL A 28 11.403 -0.716 -17.369 1.00 3.40 C ATOM 395 CG2 VAL A 28 11.450 -1.231 -14.918 1.00 52.11 C ATOM 0 H VAL A 28 8.623 -1.407 -14.468 1.00 3.42 H new ATOM 0 HA VAL A 28 9.834 0.872 -15.841 1.00 4.51 H new ATOM 0 HB VAL A 28 10.151 -2.111 -16.359 1.00 64.00 H new ATOM 0 HG11 VAL A 28 12.213 -1.430 -17.517 1.00 3.40 H new ATOM 0 HG12 VAL A 28 10.768 -0.699 -18.255 1.00 3.40 H new ATOM 0 HG13 VAL A 28 11.821 0.277 -17.203 1.00 3.40 H new ATOM 0 HG21 VAL A 28 12.260 -1.938 -15.100 1.00 52.11 H new ATOM 0 HG22 VAL A 28 11.869 -0.252 -14.685 1.00 52.11 H new ATOM 0 HG23 VAL A 28 10.848 -1.577 -14.078 1.00 52.11 H new ATOM 405 N CYS A 29 8.616 0.769 -18.028 1.00 21.13 N ATOM 406 CA CYS A 29 7.770 0.831 -19.213 1.00 71.32 C ATOM 407 C CYS A 29 8.560 0.462 -20.466 1.00 4.45 C ATOM 408 O CYS A 29 9.572 1.090 -20.781 1.00 33.15 O ATOM 409 CB CYS A 29 7.173 2.231 -19.367 1.00 60.00 C ATOM 410 SG CYS A 29 5.828 2.599 -18.194 1.00 63.14 S ATOM 0 H CYS A 29 9.311 1.513 -17.967 1.00 21.13 H new ATOM 0 HA CYS A 29 6.962 0.110 -19.089 1.00 71.32 H new ATOM 0 HB2 CYS A 29 7.965 2.968 -19.238 1.00 60.00 H new ATOM 0 HB3 CYS A 29 6.795 2.344 -20.383 1.00 60.00 H new ATOM 415 N ARG A 30 8.092 -0.559 -21.175 1.00 54.44 N ATOM 416 CA ARG A 30 8.754 -1.011 -22.392 1.00 65.25 C ATOM 417 C ARG A 30 7.736 -1.303 -23.490 1.00 54.23 C ATOM 418 O ARG A 30 7.996 -1.069 -24.670 1.00 42.35 O ATOM 419 CB ARG A 30 9.588 -2.263 -22.110 1.00 14.34 C ATOM 420 CG ARG A 30 8.752 -3.512 -21.885 1.00 22.43 C ATOM 421 CD ARG A 30 8.828 -4.455 -23.076 1.00 14.22 C ATOM 422 NE ARG A 30 7.550 -5.112 -23.335 1.00 73.33 N ATOM 423 CZ ARG A 30 7.089 -6.132 -22.619 1.00 61.14 C ATOM 424 NH1 ARG A 30 7.798 -6.608 -21.605 1.00 62.13 N ATOM 425 NH2 ARG A 30 5.917 -6.677 -22.917 1.00 73.52 N ATOM 0 H ARG A 30 7.256 -1.089 -20.928 1.00 54.44 H new ATOM 0 HA ARG A 30 9.412 -0.213 -22.734 1.00 65.25 H new ATOM 0 HB2 ARG A 30 10.265 -2.435 -22.947 1.00 14.34 H new ATOM 0 HB3 ARG A 30 10.207 -2.087 -21.230 1.00 14.34 H new ATOM 0 HG2 ARG A 30 9.099 -4.027 -20.989 1.00 22.43 H new ATOM 0 HG3 ARG A 30 7.714 -3.230 -21.709 1.00 22.43 H new ATOM 0 HD2 ARG A 30 9.135 -3.898 -23.961 1.00 14.22 H new ATOM 0 HD3 ARG A 30 9.593 -5.209 -22.893 1.00 14.22 H new ATOM 0 HE ARG A 30 6.980 -4.769 -24.108 1.00 73.33 H new ATOM 0 HH11 ARG A 30 8.700 -6.191 -21.373 1.00 62.13 H new ATOM 0 HH12 ARG A 30 7.442 -7.391 -21.057 1.00 62.13 H new ATOM 0 HH21 ARG A 30 5.369 -6.313 -23.696 1.00 73.52 H new ATOM 0 HH22 ARG A 30 5.564 -7.460 -22.367 1.00 73.52 H new TER 439 ARG A 30