USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 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 8 CYS SG : rot 55:sc= -20.5! USER MOD Set 1.2: A 27 CYS SG : rot 51:sc= -20.2! USER MOD Set 2.1: A 3 CYS SG : rot -81:sc= -20.2! USER MOD Set 2.2: A 22 CYS SG : rot -102:sc= -19.6! USER MOD Single : A 1 PHE N :NH3+ 149:sc= 0.54 (180deg=0.186) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.996 X(o=-1,f=-1) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.317 -1.921 0.636 1.00 70.51 N ATOM 2 CA PHE A 1 1.723 -1.397 -0.663 1.00 3.44 C ATOM 3 C PHE A 1 2.379 -2.485 -1.508 1.00 54.32 C ATOM 4 O PHE A 1 3.185 -3.271 -1.011 1.00 52.12 O ATOM 5 CB PHE A 1 2.689 -0.224 -0.483 1.00 3.34 C ATOM 6 CG PHE A 1 2.218 0.793 0.518 1.00 25.51 C ATOM 7 CD1 PHE A 1 0.960 1.361 0.409 1.00 75.44 C ATOM 8 CD2 PHE A 1 3.035 1.180 1.568 1.00 2.22 C ATOM 9 CE1 PHE A 1 0.523 2.296 1.328 1.00 30.20 C ATOM 10 CE2 PHE A 1 2.604 2.115 2.491 1.00 70.52 C ATOM 11 CZ PHE A 1 1.347 2.674 2.370 1.00 71.11 C ATOM 0 H1 PHE A 1 1.374 -1.165 1.348 1.00 70.51 H new ATOM 0 H2 PHE A 1 0.339 -2.270 0.579 1.00 70.51 H new ATOM 0 H3 PHE A 1 1.948 -2.701 0.908 1.00 70.51 H new ATOM 0 HA PHE A 1 0.830 -1.048 -1.182 1.00 3.44 H new ATOM 0 HB2 PHE A 1 3.660 -0.608 -0.169 1.00 3.34 H new ATOM 0 HB3 PHE A 1 2.836 0.266 -1.445 1.00 3.34 H new ATOM 0 HD1 PHE A 1 0.312 1.070 -0.404 1.00 75.44 H new ATOM 0 HD2 PHE A 1 4.019 0.747 1.667 1.00 2.22 H new ATOM 0 HE1 PHE A 1 -0.461 2.730 1.232 1.00 30.20 H new ATOM 0 HE2 PHE A 1 3.250 2.408 3.306 1.00 70.52 H new ATOM 0 HZ PHE A 1 1.009 3.406 3.089 1.00 71.11 H new ATOM 21 N SER A 2 2.026 -2.523 -2.789 1.00 75.40 N ATOM 22 CA SER A 2 2.575 -3.517 -3.704 1.00 21.22 C ATOM 23 C SER A 2 2.469 -3.042 -5.150 1.00 21.03 C ATOM 24 O SER A 2 1.397 -2.646 -5.608 1.00 41.14 O ATOM 25 CB SER A 2 1.846 -4.852 -3.539 1.00 14.23 C ATOM 26 OG SER A 2 2.727 -5.862 -3.080 1.00 5.43 O ATOM 0 H SER A 2 1.362 -1.877 -3.217 1.00 75.40 H new ATOM 0 HA SER A 2 3.629 -3.655 -3.461 1.00 21.22 H new ATOM 0 HB2 SER A 2 1.023 -4.735 -2.834 1.00 14.23 H new ATOM 0 HB3 SER A 2 1.410 -5.152 -4.492 1.00 14.23 H new ATOM 0 HG SER A 2 2.236 -6.704 -2.981 1.00 5.43 H new ATOM 32 N CYS A 3 3.589 -3.084 -5.863 1.00 61.54 N ATOM 33 CA CYS A 3 3.625 -2.659 -7.257 1.00 51.42 C ATOM 34 C CYS A 3 2.631 -3.457 -8.096 1.00 30.03 C ATOM 35 O CYS A 3 2.906 -4.589 -8.492 1.00 64.53 O ATOM 36 CB CYS A 3 5.036 -2.822 -7.826 1.00 52.11 C ATOM 37 SG CYS A 3 5.182 -2.386 -9.589 1.00 33.21 S ATOM 0 H CYS A 3 4.485 -3.408 -5.498 1.00 61.54 H new ATOM 0 HA CYS A 3 3.344 -1.607 -7.297 1.00 51.42 H new ATOM 0 HB2 CYS A 3 5.722 -2.200 -7.251 1.00 52.11 H new ATOM 0 HB3 CYS A 3 5.353 -3.856 -7.691 1.00 52.11 H new ATOM 0 HG CYS A 3 4.776 -3.383 -10.318 1.00 33.21 H new ATOM 42 N ASP A 4 1.475 -2.859 -8.362 1.00 1.35 N ATOM 43 CA ASP A 4 0.440 -3.513 -9.154 1.00 1.41 C ATOM 44 C ASP A 4 0.778 -3.458 -10.641 1.00 11.35 C ATOM 45 O ASP A 4 0.903 -2.378 -11.220 1.00 25.40 O ATOM 46 CB ASP A 4 -0.917 -2.854 -8.902 1.00 32.20 C ATOM 47 CG ASP A 4 -1.740 -3.601 -7.871 1.00 12.35 C ATOM 48 OD1 ASP A 4 -2.278 -4.676 -8.207 1.00 22.35 O ATOM 49 OD2 ASP A 4 -1.847 -3.109 -6.727 1.00 53.34 O ATOM 0 H ASP A 4 1.231 -1.922 -8.041 1.00 1.35 H new ATOM 0 HA ASP A 4 0.390 -4.558 -8.850 1.00 1.41 H new ATOM 0 HB2 ASP A 4 -0.763 -1.829 -8.566 1.00 32.20 H new ATOM 0 HB3 ASP A 4 -1.472 -2.803 -9.838 1.00 32.20 H new ATOM 54 N HIS A 5 0.925 -4.629 -11.252 1.00 50.45 N ATOM 55 CA HIS A 5 1.249 -4.714 -12.672 1.00 50.01 C ATOM 56 C HIS A 5 0.189 -4.010 -13.514 1.00 44.04 C ATOM 57 O HIS A 5 0.474 -3.528 -14.611 1.00 13.44 O ATOM 58 CB HIS A 5 1.370 -6.176 -13.102 1.00 64.21 C ATOM 59 CG HIS A 5 2.587 -6.861 -12.560 1.00 43.22 C ATOM 60 ND1 HIS A 5 3.170 -7.953 -13.168 1.00 13.01 N ATOM 61 CD2 HIS A 5 3.333 -6.601 -11.461 1.00 64.40 C ATOM 62 CE1 HIS A 5 4.220 -8.337 -12.465 1.00 43.20 C ATOM 63 NE2 HIS A 5 4.342 -7.533 -11.424 1.00 52.33 N ATOM 0 H HIS A 5 0.825 -5.531 -10.787 1.00 50.45 H new ATOM 0 HA HIS A 5 2.205 -4.216 -12.832 1.00 50.01 H new ATOM 0 HB2 HIS A 5 0.482 -6.717 -12.774 1.00 64.21 H new ATOM 0 HB3 HIS A 5 1.390 -6.226 -14.191 1.00 64.21 H new ATOM 0 HD2 HIS A 5 3.166 -5.809 -10.746 1.00 64.40 H new ATOM 0 HE1 HIS A 5 4.869 -9.167 -12.701 1.00 43.20 H new ATOM 0 HE2 HIS A 5 5.067 -7.594 -10.709 1.00 52.33 H new ATOM 71 N SER A 6 -1.033 -3.956 -12.995 1.00 1.20 N ATOM 72 CA SER A 6 -2.136 -3.315 -13.701 1.00 60.03 C ATOM 73 C SER A 6 -1.889 -1.817 -13.849 1.00 51.30 C ATOM 74 O SER A 6 -1.888 -1.283 -14.958 1.00 34.02 O ATOM 75 CB SER A 6 -3.453 -3.556 -12.960 1.00 45.12 C ATOM 76 OG SER A 6 -3.701 -4.942 -12.799 1.00 3.33 O ATOM 0 H SER A 6 -1.284 -4.349 -12.088 1.00 1.20 H new ATOM 0 HA SER A 6 -2.202 -3.755 -14.696 1.00 60.03 H new ATOM 0 HB2 SER A 6 -3.418 -3.074 -11.983 1.00 45.12 H new ATOM 0 HB3 SER A 6 -4.274 -3.098 -13.512 1.00 45.12 H new ATOM 0 HG SER A 6 -4.547 -5.070 -12.321 1.00 3.33 H new ATOM 82 N ALA A 7 -1.680 -1.144 -12.722 1.00 62.01 N ATOM 83 CA ALA A 7 -1.430 0.292 -12.725 1.00 23.02 C ATOM 84 C ALA A 7 -0.308 0.652 -13.693 1.00 51.01 C ATOM 85 O ALA A 7 -0.459 1.541 -14.531 1.00 51.52 O ATOM 86 CB ALA A 7 -1.092 0.771 -11.321 1.00 1.51 C ATOM 0 H ALA A 7 -1.679 -1.570 -11.795 1.00 62.01 H new ATOM 0 HA ALA A 7 -2.338 0.793 -13.060 1.00 23.02 H new ATOM 0 HB1 ALA A 7 -0.908 1.845 -11.338 1.00 1.51 H new ATOM 0 HB2 ALA A 7 -1.926 0.556 -10.653 1.00 1.51 H new ATOM 0 HB3 ALA A 7 -0.200 0.255 -10.965 1.00 1.51 H new ATOM 92 N CYS A 8 0.818 -0.044 -13.572 1.00 54.33 N ATOM 93 CA CYS A 8 1.966 0.203 -14.436 1.00 0.02 C ATOM 94 C CYS A 8 1.633 -0.120 -15.890 1.00 31.05 C ATOM 95 O CYS A 8 1.950 0.650 -16.796 1.00 30.04 O ATOM 96 CB CYS A 8 3.164 -0.632 -13.978 1.00 15.21 C ATOM 97 SG CYS A 8 4.762 -0.070 -14.648 1.00 14.42 S ATOM 0 H CYS A 8 0.960 -0.783 -12.884 1.00 54.33 H new ATOM 0 HA CYS A 8 2.220 1.261 -14.367 1.00 0.02 H new ATOM 0 HB2 CYS A 8 3.212 -0.613 -12.889 1.00 15.21 H new ATOM 0 HB3 CYS A 8 3.004 -1.669 -14.272 1.00 15.21 H new ATOM 0 HG CYS A 8 4.933 1.187 -14.365 1.00 14.42 H new ATOM 102 N ALA A 9 0.991 -1.264 -16.104 1.00 2.05 N ATOM 103 CA ALA A 9 0.613 -1.688 -17.446 1.00 32.12 C ATOM 104 C ALA A 9 -0.144 -0.585 -18.177 1.00 55.11 C ATOM 105 O ALA A 9 0.165 -0.261 -19.324 1.00 11.44 O ATOM 106 CB ALA A 9 -0.228 -2.955 -17.382 1.00 4.23 C ATOM 0 H ALA A 9 0.722 -1.913 -15.365 1.00 2.05 H new ATOM 0 HA ALA A 9 1.525 -1.898 -18.004 1.00 32.12 H new ATOM 0 HB1 ALA A 9 -0.503 -3.260 -18.391 1.00 4.23 H new ATOM 0 HB2 ALA A 9 0.347 -3.750 -16.907 1.00 4.23 H new ATOM 0 HB3 ALA A 9 -1.131 -2.764 -16.802 1.00 4.23 H new ATOM 112 N VAL A 10 -1.139 -0.012 -17.507 1.00 10.42 N ATOM 113 CA VAL A 10 -1.941 1.056 -18.093 1.00 64.21 C ATOM 114 C VAL A 10 -1.126 2.336 -18.242 1.00 73.04 C ATOM 115 O VAL A 10 -1.124 2.962 -19.302 1.00 43.14 O ATOM 116 CB VAL A 10 -3.190 1.351 -17.242 1.00 50.53 C ATOM 117 CG1 VAL A 10 -4.017 2.460 -17.875 1.00 51.12 C ATOM 118 CG2 VAL A 10 -4.022 0.091 -17.062 1.00 71.23 C ATOM 0 H VAL A 10 -1.409 -0.270 -16.558 1.00 10.42 H new ATOM 0 HA VAL A 10 -2.255 0.712 -19.078 1.00 64.21 H new ATOM 0 HB VAL A 10 -2.866 1.688 -16.257 1.00 50.53 H new ATOM 0 HG11 VAL A 10 -4.896 2.655 -17.260 1.00 51.12 H new ATOM 0 HG12 VAL A 10 -3.416 3.366 -17.947 1.00 51.12 H new ATOM 0 HG13 VAL A 10 -4.333 2.154 -18.872 1.00 51.12 H new ATOM 0 HG21 VAL A 10 -4.901 0.318 -16.458 1.00 71.23 H new ATOM 0 HG22 VAL A 10 -4.338 -0.279 -18.037 1.00 71.23 H new ATOM 0 HG23 VAL A 10 -3.425 -0.671 -16.561 1.00 71.23 H new ATOM 128 N ARG A 11 -0.435 2.719 -17.174 1.00 14.23 N ATOM 129 CA ARG A 11 0.383 3.926 -17.185 1.00 70.34 C ATOM 130 C ARG A 11 1.453 3.846 -18.270 1.00 41.32 C ATOM 131 O ARG A 11 1.975 4.868 -18.718 1.00 62.43 O ATOM 132 CB ARG A 11 1.040 4.135 -15.820 1.00 24.11 C ATOM 133 CG ARG A 11 1.491 5.565 -15.574 1.00 2.42 C ATOM 134 CD ARG A 11 1.337 5.954 -14.112 1.00 1.32 C ATOM 135 NE ARG A 11 0.008 6.486 -13.824 1.00 53.11 N ATOM 136 CZ ARG A 11 -0.340 7.001 -12.650 1.00 5.21 C ATOM 137 NH1 ARG A 11 0.540 7.054 -11.659 1.00 41.13 N ATOM 138 NH2 ARG A 11 -1.569 7.465 -12.465 1.00 42.21 N ATOM 0 H ARG A 11 -0.425 2.211 -16.290 1.00 14.23 H new ATOM 0 HA ARG A 11 -0.267 4.774 -17.401 1.00 70.34 H new ATOM 0 HB2 ARG A 11 0.336 3.846 -15.039 1.00 24.11 H new ATOM 0 HB3 ARG A 11 1.901 3.472 -15.735 1.00 24.11 H new ATOM 0 HG2 ARG A 11 2.533 5.675 -15.873 1.00 2.42 H new ATOM 0 HG3 ARG A 11 0.907 6.244 -16.196 1.00 2.42 H new ATOM 0 HD2 ARG A 11 1.523 5.083 -13.484 1.00 1.32 H new ATOM 0 HD3 ARG A 11 2.089 6.699 -13.854 1.00 1.32 H new ATOM 0 HE ARG A 11 -0.692 6.461 -14.565 1.00 53.11 H new ATOM 0 HH11 ARG A 11 1.486 6.699 -11.798 1.00 41.13 H new ATOM 0 HH12 ARG A 11 0.271 7.450 -10.758 1.00 41.13 H new ATOM 0 HH21 ARG A 11 -2.248 7.427 -13.225 1.00 42.21 H new ATOM 0 HH22 ARG A 11 -1.835 7.860 -11.563 1.00 42.21 H new ATOM 152 N CYS A 12 1.775 2.627 -18.688 1.00 25.31 N ATOM 153 CA CYS A 12 2.784 2.413 -19.719 1.00 34.40 C ATOM 154 C CYS A 12 2.163 2.490 -21.111 1.00 0.51 C ATOM 155 O CYS A 12 2.652 3.212 -21.982 1.00 23.45 O ATOM 156 CB CYS A 12 3.460 1.054 -19.526 1.00 4.23 C ATOM 157 SG CYS A 12 4.698 1.024 -18.189 1.00 61.43 S ATOM 0 H CYS A 12 1.352 1.771 -18.329 1.00 25.31 H new ATOM 0 HA CYS A 12 3.532 3.200 -19.629 1.00 34.40 H new ATOM 0 HB2 CYS A 12 2.695 0.306 -19.316 1.00 4.23 H new ATOM 0 HB3 CYS A 12 3.942 0.764 -20.460 1.00 4.23 H new ATOM 162 N LEU A 13 1.083 1.744 -21.314 1.00 22.24 N ATOM 163 CA LEU A 13 0.394 1.728 -22.599 1.00 64.25 C ATOM 164 C LEU A 13 -0.158 3.109 -22.938 1.00 71.55 C ATOM 165 O LEU A 13 -0.340 3.445 -24.108 1.00 51.11 O ATOM 166 CB LEU A 13 -0.741 0.703 -22.580 1.00 23.45 C ATOM 167 CG LEU A 13 -2.128 1.244 -22.231 1.00 62.44 C ATOM 168 CD1 LEU A 13 -2.849 1.710 -23.486 1.00 75.44 C ATOM 169 CD2 LEU A 13 -2.946 0.186 -21.505 1.00 70.11 C ATOM 0 H LEU A 13 0.665 1.142 -20.605 1.00 22.24 H new ATOM 0 HA LEU A 13 1.115 1.447 -23.366 1.00 64.25 H new ATOM 0 HB2 LEU A 13 -0.794 0.231 -23.561 1.00 23.45 H new ATOM 0 HB3 LEU A 13 -0.487 -0.078 -21.863 1.00 23.45 H new ATOM 0 HG LEU A 13 -2.007 2.100 -21.567 1.00 62.44 H new ATOM 0 HD11 LEU A 13 -3.834 2.092 -23.219 1.00 75.44 H new ATOM 0 HD12 LEU A 13 -2.271 2.500 -23.965 1.00 75.44 H new ATOM 0 HD13 LEU A 13 -2.959 0.872 -24.175 1.00 75.44 H new ATOM 0 HD21 LEU A 13 -3.930 0.589 -21.264 1.00 70.11 H new ATOM 0 HD22 LEU A 13 -3.058 -0.689 -22.145 1.00 70.11 H new ATOM 0 HD23 LEU A 13 -2.436 -0.100 -20.585 1.00 70.11 H new ATOM 181 N ALA A 14 -0.421 3.905 -21.907 1.00 61.42 N ATOM 182 CA ALA A 14 -0.948 5.250 -22.096 1.00 13.31 C ATOM 183 C ALA A 14 0.165 6.233 -22.443 1.00 23.34 C ATOM 184 O ALA A 14 -0.082 7.276 -23.046 1.00 1.40 O ATOM 185 CB ALA A 14 -1.688 5.707 -20.847 1.00 40.12 C ATOM 0 H ALA A 14 -0.278 3.641 -20.932 1.00 61.42 H new ATOM 0 HA ALA A 14 -1.648 5.225 -22.931 1.00 13.31 H new ATOM 0 HB1 ALA A 14 -2.077 6.714 -21.002 1.00 40.12 H new ATOM 0 HB2 ALA A 14 -2.515 5.026 -20.644 1.00 40.12 H new ATOM 0 HB3 ALA A 14 -1.003 5.709 -19.999 1.00 40.12 H new ATOM 191 N GLN A 15 1.390 5.892 -22.057 1.00 25.54 N ATOM 192 CA GLN A 15 2.541 6.745 -22.326 1.00 43.41 C ATOM 193 C GLN A 15 3.229 6.339 -23.625 1.00 75.34 C ATOM 194 O GLN A 15 4.378 6.703 -23.871 1.00 45.22 O ATOM 195 CB GLN A 15 3.536 6.678 -21.166 1.00 61.51 C ATOM 196 CG GLN A 15 3.587 7.948 -20.333 1.00 35.13 C ATOM 197 CD GLN A 15 4.788 7.992 -19.409 1.00 14.53 C ATOM 198 OE1 GLN A 15 5.768 8.687 -19.679 1.00 72.10 O ATOM 199 NE2 GLN A 15 4.718 7.250 -18.310 1.00 74.22 N ATOM 0 H GLN A 15 1.611 5.031 -21.557 1.00 25.54 H new ATOM 0 HA GLN A 15 2.184 7.770 -22.430 1.00 43.41 H new ATOM 0 HB2 GLN A 15 3.272 5.840 -20.520 1.00 61.51 H new ATOM 0 HB3 GLN A 15 4.530 6.474 -21.563 1.00 61.51 H new ATOM 0 HG2 GLN A 15 3.612 8.812 -20.997 1.00 35.13 H new ATOM 0 HG3 GLN A 15 2.675 8.027 -19.741 1.00 35.13 H new ATOM 0 HE21 GLN A 15 3.886 6.689 -18.126 1.00 74.22 H new ATOM 0 HE22 GLN A 15 5.496 7.241 -17.650 1.00 74.22 H new ATOM 208 N ARG A 16 2.517 5.581 -24.453 1.00 53.25 N ATOM 209 CA ARG A 16 3.059 5.124 -25.727 1.00 60.51 C ATOM 210 C ARG A 16 4.260 4.207 -25.509 1.00 54.30 C ATOM 211 O ARG A 16 5.330 4.425 -26.077 1.00 21.22 O ATOM 212 CB ARG A 16 3.466 6.318 -26.591 1.00 41.42 C ATOM 213 CG ARG A 16 2.401 7.399 -26.677 1.00 53.10 C ATOM 214 CD ARG A 16 2.432 8.107 -28.023 1.00 23.14 C ATOM 215 NE ARG A 16 1.146 8.715 -28.351 1.00 41.42 N ATOM 216 CZ ARG A 16 0.784 9.048 -29.585 1.00 45.34 C ATOM 217 NH1 ARG A 16 1.608 8.832 -30.602 1.00 13.21 N ATOM 218 NH2 ARG A 16 -0.403 9.598 -29.805 1.00 11.15 N ATOM 0 H ARG A 16 1.564 5.271 -24.264 1.00 53.25 H new ATOM 0 HA ARG A 16 2.281 4.560 -26.242 1.00 60.51 H new ATOM 0 HB2 ARG A 16 4.381 6.752 -26.188 1.00 41.42 H new ATOM 0 HB3 ARG A 16 3.697 5.966 -27.597 1.00 41.42 H new ATOM 0 HG2 ARG A 16 1.418 6.956 -26.521 1.00 53.10 H new ATOM 0 HG3 ARG A 16 2.553 8.126 -25.879 1.00 53.10 H new ATOM 0 HD2 ARG A 16 3.204 8.876 -28.010 1.00 23.14 H new ATOM 0 HD3 ARG A 16 2.705 7.394 -28.801 1.00 23.14 H new ATOM 0 HE ARG A 16 0.490 8.894 -27.591 1.00 41.42 H new ATOM 0 HH11 ARG A 16 2.522 8.409 -30.437 1.00 13.21 H new ATOM 0 HH12 ARG A 16 1.328 9.088 -31.549 1.00 13.21 H new ATOM 0 HH21 ARG A 16 -1.040 9.766 -29.026 1.00 11.15 H new ATOM 0 HH22 ARG A 16 -0.679 9.853 -30.753 1.00 11.15 H new ATOM 232 N ARG A 17 4.074 3.183 -24.683 1.00 15.22 N ATOM 233 CA ARG A 17 5.141 2.235 -24.388 1.00 44.33 C ATOM 234 C ARG A 17 4.643 0.799 -24.515 1.00 63.54 C ATOM 235 O ARG A 17 5.295 -0.139 -24.055 1.00 61.25 O ATOM 236 CB ARG A 17 5.690 2.473 -22.980 1.00 51.53 C ATOM 237 CG ARG A 17 5.954 3.938 -22.669 1.00 64.43 C ATOM 238 CD ARG A 17 7.005 4.524 -23.600 1.00 32.33 C ATOM 239 NE ARG A 17 8.136 5.082 -22.865 1.00 4.42 N ATOM 240 CZ ARG A 17 9.222 5.574 -23.451 1.00 4.35 C ATOM 241 NH1 ARG A 17 9.323 5.577 -24.773 1.00 21.25 N ATOM 242 NH2 ARG A 17 10.210 6.065 -22.713 1.00 45.55 N ATOM 0 H ARG A 17 3.194 2.989 -24.206 1.00 15.22 H new ATOM 0 HA ARG A 17 5.940 2.390 -25.113 1.00 44.33 H new ATOM 0 HB2 ARG A 17 4.982 2.077 -22.251 1.00 51.53 H new ATOM 0 HB3 ARG A 17 6.617 1.912 -22.861 1.00 51.53 H new ATOM 0 HG2 ARG A 17 5.027 4.504 -22.763 1.00 64.43 H new ATOM 0 HG3 ARG A 17 6.285 4.038 -21.635 1.00 64.43 H new ATOM 0 HD2 ARG A 17 7.361 3.749 -24.279 1.00 32.33 H new ATOM 0 HD3 ARG A 17 6.552 5.302 -24.214 1.00 32.33 H new ATOM 0 HE ARG A 17 8.090 5.095 -21.846 1.00 4.42 H new ATOM 0 HH11 ARG A 17 8.566 5.201 -25.343 1.00 21.25 H new ATOM 0 HH12 ARG A 17 10.158 5.956 -25.220 1.00 21.25 H new ATOM 0 HH21 ARG A 17 10.136 6.065 -21.696 1.00 45.55 H new ATOM 0 HH22 ARG A 17 11.044 6.443 -23.163 1.00 45.55 H new ATOM 256 N LYS A 18 3.483 0.633 -25.142 1.00 44.21 N ATOM 257 CA LYS A 18 2.897 -0.688 -25.331 1.00 71.22 C ATOM 258 C LYS A 18 2.823 -1.445 -24.009 1.00 10.11 C ATOM 259 O LYS A 18 2.895 -2.673 -23.980 1.00 44.33 O ATOM 260 CB LYS A 18 3.714 -1.491 -26.346 1.00 23.34 C ATOM 261 CG LYS A 18 2.872 -2.407 -27.217 1.00 22.23 C ATOM 262 CD LYS A 18 2.511 -1.745 -28.536 1.00 33.23 C ATOM 263 CE LYS A 18 1.038 -1.369 -28.585 1.00 72.13 C ATOM 264 NZ LYS A 18 0.701 -0.610 -29.821 1.00 55.12 N ATOM 0 H LYS A 18 2.930 1.398 -25.528 1.00 44.21 H new ATOM 0 HA LYS A 18 1.884 -0.557 -25.711 1.00 71.22 H new ATOM 0 HB2 LYS A 18 4.264 -0.800 -26.985 1.00 23.34 H new ATOM 0 HB3 LYS A 18 4.453 -2.089 -25.813 1.00 23.34 H new ATOM 0 HG2 LYS A 18 3.418 -3.330 -27.410 1.00 22.23 H new ATOM 0 HG3 LYS A 18 1.961 -2.681 -26.685 1.00 22.23 H new ATOM 0 HD2 LYS A 18 3.121 -0.852 -28.675 1.00 33.23 H new ATOM 0 HD3 LYS A 18 2.743 -2.421 -29.359 1.00 33.23 H new ATOM 0 HE2 LYS A 18 0.431 -2.273 -28.537 1.00 72.13 H new ATOM 0 HE3 LYS A 18 0.787 -0.769 -27.710 1.00 72.13 H new ATOM 0 HZ1 LYS A 18 -0.311 -0.372 -29.817 1.00 55.12 H new ATOM 0 HZ2 LYS A 18 1.262 0.265 -29.855 1.00 55.12 H new ATOM 0 HZ3 LYS A 18 0.917 -1.192 -30.655 1.00 55.12 H new ATOM 278 N GLY A 19 2.677 -0.703 -22.915 1.00 31.31 N ATOM 279 CA GLY A 19 2.594 -1.322 -21.605 1.00 21.12 C ATOM 280 C GLY A 19 3.958 -1.654 -21.033 1.00 42.30 C ATOM 281 O GLY A 19 4.982 -1.412 -21.671 1.00 10.00 O ATOM 0 H GLY A 19 2.615 0.315 -22.913 1.00 31.31 H new ATOM 0 HA2 GLY A 19 2.071 -0.652 -20.923 1.00 21.12 H new ATOM 0 HA3 GLY A 19 2.001 -2.234 -21.674 1.00 21.12 H new ATOM 285 N GLY A 20 3.973 -2.208 -19.825 1.00 20.15 N ATOM 286 CA GLY A 20 5.227 -2.562 -19.186 1.00 63.42 C ATOM 287 C GLY A 20 5.048 -3.591 -18.087 1.00 43.22 C ATOM 288 O GLY A 20 4.115 -4.393 -18.122 1.00 54.44 O ATOM 0 H GLY A 20 3.139 -2.418 -19.277 1.00 20.15 H new ATOM 0 HA2 GLY A 20 5.916 -2.952 -19.936 1.00 63.42 H new ATOM 0 HA3 GLY A 20 5.684 -1.665 -18.769 1.00 63.42 H new ATOM 292 N LYS A 21 5.946 -3.570 -17.108 1.00 21.31 N ATOM 293 CA LYS A 21 5.885 -4.508 -15.993 1.00 14.10 C ATOM 294 C LYS A 21 6.670 -3.982 -14.796 1.00 10.02 C ATOM 295 O LYS A 21 7.515 -3.097 -14.935 1.00 21.20 O ATOM 296 CB LYS A 21 6.433 -5.872 -16.416 1.00 72.55 C ATOM 297 CG LYS A 21 7.796 -5.800 -17.083 1.00 74.12 C ATOM 298 CD LYS A 21 7.727 -6.229 -18.539 1.00 43.55 C ATOM 299 CE LYS A 21 7.982 -7.720 -18.694 1.00 75.12 C ATOM 300 NZ LYS A 21 8.567 -8.048 -20.024 1.00 31.13 N ATOM 0 H LYS A 21 6.725 -2.913 -17.064 1.00 21.31 H new ATOM 0 HA LYS A 21 4.841 -4.618 -15.701 1.00 14.10 H new ATOM 0 HB2 LYS A 21 6.501 -6.515 -15.538 1.00 72.55 H new ATOM 0 HB3 LYS A 21 5.727 -6.341 -17.101 1.00 72.55 H new ATOM 0 HG2 LYS A 21 8.179 -4.782 -17.021 1.00 74.12 H new ATOM 0 HG3 LYS A 21 8.499 -6.439 -16.547 1.00 74.12 H new ATOM 0 HD2 LYS A 21 6.746 -5.982 -18.946 1.00 43.55 H new ATOM 0 HD3 LYS A 21 8.462 -5.671 -19.119 1.00 43.55 H new ATOM 0 HE2 LYS A 21 8.657 -8.057 -17.907 1.00 75.12 H new ATOM 0 HE3 LYS A 21 7.046 -8.264 -18.565 1.00 75.12 H new ATOM 0 HZ1 LYS A 21 8.726 -9.074 -20.090 1.00 31.13 H new ATOM 0 HZ2 LYS A 21 7.912 -7.750 -20.775 1.00 31.13 H new ATOM 0 HZ3 LYS A 21 9.473 -7.549 -20.137 1.00 31.13 H new ATOM 314 N CYS A 22 6.387 -4.533 -13.620 1.00 51.31 N ATOM 315 CA CYS A 22 7.067 -4.120 -12.398 1.00 61.34 C ATOM 316 C CYS A 22 8.416 -4.821 -12.264 1.00 1.11 C ATOM 317 O CYS A 22 8.599 -5.938 -12.748 1.00 24.00 O ATOM 318 CB CYS A 22 6.197 -4.426 -11.177 1.00 63.14 C ATOM 319 SG CYS A 22 5.106 -3.055 -10.680 1.00 73.11 S ATOM 0 H CYS A 22 5.691 -5.267 -13.488 1.00 51.31 H new ATOM 0 HA CYS A 22 7.239 -3.045 -12.452 1.00 61.34 H new ATOM 0 HB2 CYS A 22 5.586 -5.303 -11.390 1.00 63.14 H new ATOM 0 HB3 CYS A 22 6.844 -4.684 -10.338 1.00 63.14 H new ATOM 0 HG CYS A 22 5.615 -2.447 -9.650 1.00 73.11 H new ATOM 324 N LYS A 23 9.358 -4.157 -11.603 1.00 0.22 N ATOM 325 CA LYS A 23 10.690 -4.714 -11.402 1.00 22.40 C ATOM 326 C LYS A 23 11.183 -4.449 -9.983 1.00 70.00 C ATOM 327 O LYS A 23 11.717 -3.380 -9.691 1.00 51.13 O ATOM 328 CB LYS A 23 11.672 -4.120 -12.414 1.00 3.52 C ATOM 329 CG LYS A 23 12.977 -4.889 -12.519 1.00 65.25 C ATOM 330 CD LYS A 23 14.167 -4.024 -12.140 1.00 45.24 C ATOM 331 CE LYS A 23 15.384 -4.344 -12.995 1.00 24.44 C ATOM 332 NZ LYS A 23 16.548 -3.482 -12.648 1.00 50.03 N ATOM 0 H LYS A 23 9.223 -3.231 -11.197 1.00 0.22 H new ATOM 0 HA LYS A 23 10.632 -5.792 -11.552 1.00 22.40 H new ATOM 0 HB2 LYS A 23 11.197 -4.091 -13.395 1.00 3.52 H new ATOM 0 HB3 LYS A 23 11.889 -3.089 -12.135 1.00 3.52 H new ATOM 0 HG2 LYS A 23 12.939 -5.762 -11.868 1.00 65.25 H new ATOM 0 HG3 LYS A 23 13.103 -5.256 -13.538 1.00 65.25 H new ATOM 0 HD2 LYS A 23 13.905 -2.972 -12.257 1.00 45.24 H new ATOM 0 HD3 LYS A 23 14.409 -4.177 -11.088 1.00 45.24 H new ATOM 0 HE2 LYS A 23 15.656 -5.391 -12.863 1.00 24.44 H new ATOM 0 HE3 LYS A 23 15.134 -4.210 -14.047 1.00 24.44 H new ATOM 0 HZ1 LYS A 23 17.357 -3.731 -13.252 1.00 50.03 H new ATOM 0 HZ2 LYS A 23 16.298 -2.484 -12.798 1.00 50.03 H new ATOM 0 HZ3 LYS A 23 16.803 -3.628 -11.651 1.00 50.03 H new ATOM 346 N ASN A 24 11.001 -5.430 -9.105 1.00 70.21 N ATOM 347 CA ASN A 24 11.428 -5.302 -7.717 1.00 22.35 C ATOM 348 C ASN A 24 10.874 -4.025 -7.092 1.00 71.32 C ATOM 349 O ASN A 24 11.576 -3.320 -6.370 1.00 2.54 O ATOM 350 CB ASN A 24 12.956 -5.305 -7.629 1.00 13.22 C ATOM 351 CG ASN A 24 13.544 -6.688 -7.830 1.00 20.05 C ATOM 352 OD1 ASN A 24 13.262 -7.356 -8.824 1.00 62.33 O ATOM 353 ND2 ASN A 24 14.366 -7.124 -6.882 1.00 63.13 N ATOM 0 H ASN A 24 10.561 -6.322 -9.330 1.00 70.21 H new ATOM 0 HA ASN A 24 11.037 -6.155 -7.163 1.00 22.35 H new ATOM 0 HB2 ASN A 24 13.362 -4.628 -8.381 1.00 13.22 H new ATOM 0 HB3 ASN A 24 13.262 -4.921 -6.656 1.00 13.22 H new ATOM 0 HD21 ASN A 24 14.792 -8.047 -6.961 1.00 63.13 H new ATOM 0 HD22 ASN A 24 14.571 -6.535 -6.075 1.00 63.13 H new ATOM 360 N GLY A 25 9.608 -3.735 -7.377 1.00 32.15 N ATOM 361 CA GLY A 25 8.980 -2.544 -6.835 1.00 1.01 C ATOM 362 C GLY A 25 8.903 -1.418 -7.847 1.00 31.10 C ATOM 363 O GLY A 25 7.985 -0.599 -7.805 1.00 52.15 O ATOM 0 H GLY A 25 9.006 -4.303 -7.973 1.00 32.15 H new ATOM 0 HA2 GLY A 25 7.975 -2.791 -6.493 1.00 1.01 H new ATOM 0 HA3 GLY A 25 9.540 -2.207 -5.963 1.00 1.01 H new ATOM 367 N ASP A 26 9.870 -1.376 -8.757 1.00 55.22 N ATOM 368 CA ASP A 26 9.908 -0.341 -9.784 1.00 72.33 C ATOM 369 C ASP A 26 8.888 -0.627 -10.882 1.00 34.22 C ATOM 370 O ASP A 26 8.222 -1.663 -10.871 1.00 31.10 O ATOM 371 CB ASP A 26 11.310 -0.243 -10.387 1.00 70.03 C ATOM 372 CG ASP A 26 12.342 0.225 -9.380 1.00 51.11 C ATOM 373 OD1 ASP A 26 12.003 1.085 -8.540 1.00 61.23 O ATOM 374 OD2 ASP A 26 13.488 -0.268 -9.432 1.00 45.41 O ATOM 0 H ASP A 26 10.638 -2.046 -8.805 1.00 55.22 H new ATOM 0 HA ASP A 26 9.654 0.610 -9.316 1.00 72.33 H new ATOM 0 HB2 ASP A 26 11.603 -1.218 -10.777 1.00 70.03 H new ATOM 0 HB3 ASP A 26 11.292 0.446 -11.231 1.00 70.03 H new ATOM 379 N CYS A 27 8.769 0.298 -11.828 1.00 11.31 N ATOM 380 CA CYS A 27 7.829 0.148 -12.932 1.00 60.31 C ATOM 381 C CYS A 27 8.513 0.418 -14.269 1.00 52.42 C ATOM 382 O CYS A 27 8.699 1.570 -14.662 1.00 1.34 O ATOM 383 CB CYS A 27 6.642 1.097 -12.752 1.00 63.53 C ATOM 384 SG CYS A 27 5.465 1.086 -14.142 1.00 52.13 S ATOM 0 H CYS A 27 9.313 1.161 -11.852 1.00 11.31 H new ATOM 0 HA CYS A 27 7.466 -0.880 -12.931 1.00 60.31 H new ATOM 0 HB2 CYS A 27 6.111 0.829 -11.838 1.00 63.53 H new ATOM 0 HB3 CYS A 27 7.018 2.111 -12.616 1.00 63.53 H new ATOM 0 HG CYS A 27 5.120 -0.139 -14.409 1.00 52.13 H new ATOM 389 N VAL A 28 8.885 -0.652 -14.965 1.00 15.42 N ATOM 390 CA VAL A 28 9.546 -0.530 -16.258 1.00 63.54 C ATOM 391 C VAL A 28 8.535 -0.566 -17.399 1.00 12.15 C ATOM 392 O VAL A 28 7.628 -1.399 -17.414 1.00 25.45 O ATOM 393 CB VAL A 28 10.579 -1.654 -16.468 1.00 1.22 C ATOM 394 CG1 VAL A 28 11.381 -1.412 -17.738 1.00 32.24 C ATOM 395 CG2 VAL A 28 11.498 -1.764 -15.260 1.00 73.23 C ATOM 0 H VAL A 28 8.740 -1.613 -14.655 1.00 15.42 H new ATOM 0 HA VAL A 28 10.059 0.432 -16.261 1.00 63.54 H new ATOM 0 HB VAL A 28 10.046 -2.598 -16.578 1.00 1.22 H new ATOM 0 HG11 VAL A 28 12.105 -2.216 -17.870 1.00 32.24 H new ATOM 0 HG12 VAL A 28 10.707 -1.387 -18.594 1.00 32.24 H new ATOM 0 HG13 VAL A 28 11.906 -0.460 -17.661 1.00 32.24 H new ATOM 0 HG21 VAL A 28 12.221 -2.562 -15.425 1.00 73.23 H new ATOM 0 HG22 VAL A 28 12.025 -0.821 -15.117 1.00 73.23 H new ATOM 0 HG23 VAL A 28 10.907 -1.988 -14.372 1.00 73.23 H new ATOM 405 N CYS A 29 8.696 0.344 -18.353 1.00 71.15 N ATOM 406 CA CYS A 29 7.797 0.418 -19.499 1.00 45.02 C ATOM 407 C CYS A 29 8.499 -0.047 -20.772 1.00 5.21 C ATOM 408 O CYS A 29 9.503 0.534 -21.187 1.00 74.32 O ATOM 409 CB CYS A 29 7.284 1.848 -19.680 1.00 5.11 C ATOM 410 SG CYS A 29 6.027 2.347 -18.460 1.00 21.33 S ATOM 0 H CYS A 29 9.441 1.041 -18.356 1.00 71.15 H new ATOM 0 HA CYS A 29 6.951 -0.243 -19.309 1.00 45.02 H new ATOM 0 HB2 CYS A 29 8.127 2.536 -19.619 1.00 5.11 H new ATOM 0 HB3 CYS A 29 6.863 1.948 -20.681 1.00 5.11 H new ATOM 415 N ARG A 30 7.965 -1.097 -21.386 1.00 73.10 N ATOM 416 CA ARG A 30 8.540 -1.641 -22.610 1.00 52.34 C ATOM 417 C ARG A 30 8.591 -0.579 -23.705 1.00 41.11 C ATOM 418 O ARG A 30 9.216 -0.777 -24.747 1.00 21.40 O ATOM 419 CB ARG A 30 7.727 -2.844 -23.090 1.00 72.54 C ATOM 420 CG ARG A 30 7.905 -4.083 -22.227 1.00 51.22 C ATOM 421 CD ARG A 30 7.383 -5.329 -22.926 1.00 13.42 C ATOM 422 NE ARG A 30 5.925 -5.412 -22.879 1.00 44.04 N ATOM 423 CZ ARG A 30 5.226 -6.377 -23.465 1.00 75.20 C ATOM 424 NH1 ARG A 30 5.847 -7.336 -24.138 1.00 35.23 N ATOM 425 NH2 ARG A 30 3.901 -6.385 -23.378 1.00 5.31 N ATOM 0 H ARG A 30 7.134 -1.588 -21.056 1.00 73.10 H new ATOM 0 HA ARG A 30 9.558 -1.963 -22.391 1.00 52.34 H new ATOM 0 HB2 ARG A 30 6.671 -2.574 -23.110 1.00 72.54 H new ATOM 0 HB3 ARG A 30 8.014 -3.081 -24.114 1.00 72.54 H new ATOM 0 HG2 ARG A 30 8.961 -4.213 -21.989 1.00 51.22 H new ATOM 0 HG3 ARG A 30 7.380 -3.948 -21.282 1.00 51.22 H new ATOM 0 HD2 ARG A 30 7.713 -5.327 -23.965 1.00 13.42 H new ATOM 0 HD3 ARG A 30 7.812 -6.215 -22.457 1.00 13.42 H new ATOM 0 HE ARG A 30 5.417 -4.690 -22.369 1.00 44.04 H new ATOM 0 HH11 ARG A 30 6.865 -7.334 -24.207 1.00 35.23 H new ATOM 0 HH12 ARG A 30 5.307 -8.076 -24.587 1.00 35.23 H new ATOM 0 HH21 ARG A 30 3.419 -5.650 -22.861 1.00 5.31 H new ATOM 0 HH22 ARG A 30 3.365 -7.127 -23.828 1.00 5.31 H new TER 439 ARG A 30