USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 169 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 6 CYS SG : rot -142:sc= 0.279 USER MOD Set 1.2: A 9 CYS SG : rot 151:sc= 0.38 USER MOD Set 1.3: A 22 HIS : no HE2:sc= 0.0173 K(o=0.98,f=-4.1) USER MOD Set 1.4: A 26 HIS : no HD1:sc= 0.306 K(o=0.98,f=-5.8!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 72:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -8.024 -0.610 -1.260 1.00 0.41 N ATOM 57 CA TYR A 4 -6.788 -0.650 -2.027 1.00 0.44 C ATOM 58 C TYR A 4 -5.807 -1.638 -1.410 1.00 0.41 C ATOM 59 O TYR A 4 -5.089 -1.319 -0.461 1.00 0.53 O ATOM 60 CB TYR A 4 -6.173 0.750 -2.101 1.00 0.59 C ATOM 61 CG TYR A 4 -7.087 1.772 -2.739 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.035 2.451 -1.987 1.00 0.59 C ATOM 63 CD2 TYR A 4 -6.992 2.068 -4.095 1.00 0.96 C ATOM 64 CE1 TYR A 4 -8.864 3.395 -2.567 1.00 0.69 C ATOM 65 CE2 TYR A 4 -7.818 3.008 -4.681 1.00 1.06 C ATOM 66 CZ TYR A 4 -8.786 3.638 -3.911 1.00 0.86 C ATOM 67 OH TYR A 4 -9.566 4.612 -4.498 1.00 1.00 O ATOM 0 HA TYR A 4 -7.013 -0.986 -3.039 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -5.917 1.080 -1.094 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.243 0.701 -2.667 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.127 2.239 -0.932 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -6.260 1.554 -4.700 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -9.572 3.939 -1.959 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -7.711 3.250 -5.728 1.00 1.06 H new ATOM 0 HH TYR A 4 -9.378 4.647 -5.459 1.00 1.00 H new ATOM 77 N GLN A 5 -5.788 -2.837 -1.960 1.00 0.35 N ATOM 78 CA GLN A 5 -4.966 -3.912 -1.437 1.00 0.35 C ATOM 79 C GLN A 5 -3.504 -3.716 -1.829 1.00 0.33 C ATOM 80 O GLN A 5 -3.199 -3.308 -2.948 1.00 0.47 O ATOM 81 CB GLN A 5 -5.487 -5.246 -1.969 1.00 0.46 C ATOM 82 CG GLN A 5 -4.701 -6.453 -1.496 1.00 1.38 C ATOM 83 CD GLN A 5 -5.233 -7.747 -2.077 1.00 1.75 C ATOM 84 OE1 GLN A 5 -4.823 -8.171 -3.156 1.00 2.31 O ATOM 85 NE2 GLN A 5 -6.146 -8.387 -1.366 1.00 2.27 N ATOM 0 H GLN A 5 -6.340 -3.093 -2.779 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.023 -3.908 -0.348 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -6.528 -5.363 -1.667 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -5.472 -5.221 -3.059 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -3.654 -6.335 -1.775 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -4.737 -6.504 -0.408 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -6.460 -8.002 -0.475 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -6.536 -9.265 -1.708 1.00 2.27 H new ATOM 94 N CYS A 6 -2.605 -3.994 -0.896 1.00 0.26 N ATOM 95 CA CYS A 6 -1.185 -3.921 -1.164 1.00 0.31 C ATOM 96 C CYS A 6 -0.752 -5.192 -1.881 1.00 0.35 C ATOM 97 O CYS A 6 -0.877 -6.286 -1.331 1.00 0.35 O ATOM 98 CB CYS A 6 -0.435 -3.764 0.150 1.00 0.29 C ATOM 99 SG CYS A 6 1.361 -3.595 0.005 1.00 0.45 S ATOM 0 H CYS A 6 -2.840 -4.273 0.056 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.961 -3.063 -1.798 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.824 -2.888 0.668 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.652 -4.628 0.778 1.00 0.29 H new ATOM 0 HG CYS A 6 1.937 -4.231 0.981 1.00 0.45 H new ATOM 104 N ASP A 7 -0.228 -5.035 -3.089 1.00 0.49 N ATOM 105 CA ASP A 7 0.049 -6.161 -3.985 1.00 0.62 C ATOM 106 C ASP A 7 1.111 -7.128 -3.451 1.00 0.58 C ATOM 107 O ASP A 7 1.350 -8.176 -4.050 1.00 0.75 O ATOM 108 CB ASP A 7 0.471 -5.640 -5.356 1.00 0.84 C ATOM 109 CG ASP A 7 -0.677 -5.011 -6.121 1.00 1.60 C ATOM 110 OD1 ASP A 7 -1.402 -5.742 -6.831 1.00 1.86 O ATOM 111 OD2 ASP A 7 -0.871 -3.784 -6.005 1.00 2.46 O ATOM 0 H ASP A 7 0.019 -4.126 -3.480 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.878 -6.730 -4.058 1.00 0.62 H new ATOM 0 HB2 ASP A 7 1.266 -4.905 -5.232 1.00 0.84 H new ATOM 0 HB3 ASP A 7 0.885 -6.461 -5.941 1.00 0.84 H new ATOM 116 N TYR A 8 1.745 -6.790 -2.334 1.00 0.45 N ATOM 117 CA TYR A 8 2.722 -7.685 -1.723 1.00 0.53 C ATOM 118 C TYR A 8 2.142 -8.251 -0.441 1.00 0.55 C ATOM 119 O TYR A 8 2.384 -9.397 -0.068 1.00 0.74 O ATOM 120 CB TYR A 8 4.019 -6.946 -1.380 1.00 0.58 C ATOM 121 CG TYR A 8 4.659 -6.210 -2.531 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.098 -6.902 -3.650 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.798 -4.829 -2.514 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.663 -6.241 -4.720 1.00 0.90 C ATOM 125 CE2 TYR A 8 5.358 -4.157 -3.583 1.00 0.87 C ATOM 126 CZ TYR A 8 5.880 -4.843 -4.616 1.00 0.81 C ATOM 127 OH TYR A 8 6.339 -4.202 -5.756 1.00 1.01 O ATOM 0 H TYR A 8 1.602 -5.911 -1.836 1.00 0.45 H new ATOM 0 HA TYR A 8 2.947 -8.478 -2.436 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.812 -6.232 -0.582 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.736 -7.666 -0.986 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.996 -7.977 -3.684 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.463 -4.271 -1.652 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.935 -6.776 -5.618 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.377 -3.077 -3.590 1.00 0.87 H new ATOM 0 HH TYR A 8 6.452 -3.246 -5.571 1.00 1.01 H new ATOM 137 N CYS A 9 1.345 -7.426 0.206 1.00 0.41 N ATOM 138 CA CYS A 9 0.860 -7.704 1.539 1.00 0.42 C ATOM 139 C CYS A 9 -0.402 -8.555 1.525 1.00 0.39 C ATOM 140 O CYS A 9 -0.558 -9.468 2.332 1.00 0.49 O ATOM 141 CB CYS A 9 0.579 -6.377 2.231 1.00 0.40 C ATOM 142 SG CYS A 9 1.999 -5.611 3.019 1.00 0.66 S ATOM 0 H CYS A 9 1.015 -6.541 -0.180 1.00 0.41 H new ATOM 0 HA CYS A 9 1.622 -8.271 2.075 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.172 -5.682 1.497 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.193 -6.534 2.984 1.00 0.40 H new ATOM 0 HG CYS A 9 1.854 -4.319 3.014 1.00 0.66 H new ATOM 147 N GLY A 10 -1.291 -8.260 0.590 1.00 0.33 N ATOM 148 CA GLY A 10 -2.611 -8.852 0.616 1.00 0.39 C ATOM 149 C GLY A 10 -3.523 -8.088 1.556 1.00 0.32 C ATOM 150 O GLY A 10 -4.703 -8.404 1.698 1.00 0.53 O ATOM 0 H GLY A 10 -1.122 -7.621 -0.187 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.034 -8.853 -0.388 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.542 -9.892 0.934 1.00 0.39 H new ATOM 154 N ARG A 11 -2.955 -7.068 2.188 1.00 0.13 N ATOM 155 CA ARG A 11 -3.671 -6.223 3.123 1.00 0.18 C ATOM 156 C ARG A 11 -4.299 -5.067 2.366 1.00 0.20 C ATOM 157 O ARG A 11 -3.621 -4.391 1.591 1.00 0.22 O ATOM 158 CB ARG A 11 -2.687 -5.707 4.178 1.00 0.24 C ATOM 159 CG ARG A 11 -3.249 -4.664 5.124 1.00 0.42 C ATOM 160 CD ARG A 11 -4.200 -5.265 6.145 1.00 1.08 C ATOM 161 NE ARG A 11 -4.338 -4.399 7.314 1.00 1.64 N ATOM 162 CZ ARG A 11 -5.420 -4.340 8.086 1.00 2.46 C ATOM 163 NH1 ARG A 11 -6.480 -5.095 7.826 1.00 2.94 N ATOM 164 NH2 ARG A 11 -5.431 -3.523 9.129 1.00 3.19 N ATOM 0 H ARG A 11 -1.977 -6.806 2.062 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.461 -6.786 3.621 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.330 -6.553 4.765 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -1.821 -5.285 3.669 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -2.429 -4.168 5.643 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -3.772 -3.900 4.549 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -5.177 -5.421 5.688 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -3.833 -6.243 6.455 1.00 1.08 H new ATOM 0 HE ARG A 11 -3.550 -3.798 7.555 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -6.471 -5.729 7.027 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -7.304 -5.041 8.425 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -4.615 -2.947 9.334 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -6.256 -3.470 9.727 1.00 3.19 H new ATOM 178 N SER A 12 -5.579 -4.850 2.578 1.00 0.28 N ATOM 179 CA SER A 12 -6.299 -3.829 1.842 1.00 0.33 C ATOM 180 C SER A 12 -6.419 -2.553 2.669 1.00 0.28 C ATOM 181 O SER A 12 -7.011 -2.552 3.750 1.00 0.35 O ATOM 182 CB SER A 12 -7.684 -4.350 1.453 1.00 0.50 C ATOM 183 OG SER A 12 -8.118 -3.793 0.226 1.00 1.23 O ATOM 0 H SER A 12 -6.144 -5.366 3.253 1.00 0.28 H new ATOM 0 HA SER A 12 -5.743 -3.592 0.935 1.00 0.33 H new ATOM 0 HB2 SER A 12 -7.656 -5.437 1.372 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.400 -4.107 2.238 1.00 0.50 H new ATOM 0 HG SER A 12 -9.005 -4.145 0.002 1.00 1.23 H new ATOM 189 N PHE A 13 -5.839 -1.476 2.162 1.00 0.22 N ATOM 190 CA PHE A 13 -5.894 -0.183 2.825 1.00 0.21 C ATOM 191 C PHE A 13 -7.007 0.646 2.206 1.00 0.24 C ATOM 192 O PHE A 13 -7.092 0.779 0.987 1.00 0.36 O ATOM 193 CB PHE A 13 -4.549 0.544 2.698 1.00 0.24 C ATOM 194 CG PHE A 13 -3.347 -0.319 3.003 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.950 -0.523 4.312 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.628 -0.941 1.990 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.868 -1.324 4.610 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.534 -1.744 2.286 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.098 -1.883 3.530 1.00 0.32 C ATOM 0 H PHE A 13 -5.320 -1.473 1.284 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.098 -0.329 3.886 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.454 0.934 1.685 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.547 1.401 3.371 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.496 -0.047 5.113 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -2.923 -0.799 0.961 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.603 -1.529 5.637 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -1.029 -2.265 1.487 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.176 -2.409 3.731 1.00 0.32 H new ATOM 209 N SER A 14 -7.871 1.191 3.042 1.00 0.26 N ATOM 210 CA SER A 14 -9.012 1.950 2.558 1.00 0.31 C ATOM 211 C SER A 14 -8.605 3.358 2.128 1.00 0.24 C ATOM 212 O SER A 14 -9.454 4.168 1.753 1.00 0.32 O ATOM 213 CB SER A 14 -10.093 2.018 3.634 1.00 0.48 C ATOM 214 OG SER A 14 -10.554 0.719 3.980 1.00 1.51 O ATOM 0 H SER A 14 -7.806 1.123 4.058 1.00 0.26 H new ATOM 0 HA SER A 14 -9.410 1.436 1.683 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.698 2.515 4.520 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.928 2.620 3.277 1.00 0.48 H new ATOM 0 HG SER A 14 -11.244 0.790 4.672 1.00 1.51 H new ATOM 220 N ASP A 15 -7.308 3.648 2.165 1.00 0.20 N ATOM 221 CA ASP A 15 -6.825 4.976 1.799 1.00 0.28 C ATOM 222 C ASP A 15 -5.863 4.888 0.623 1.00 0.23 C ATOM 223 O ASP A 15 -4.771 4.338 0.748 1.00 0.26 O ATOM 224 CB ASP A 15 -6.135 5.650 2.984 1.00 0.44 C ATOM 225 CG ASP A 15 -5.916 7.133 2.752 1.00 1.18 C ATOM 226 OD1 ASP A 15 -4.980 7.485 2.007 1.00 1.92 O ATOM 227 OD2 ASP A 15 -6.667 7.954 3.325 1.00 1.50 O ATOM 0 H ASP A 15 -6.579 2.990 2.441 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.686 5.578 1.509 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -6.738 5.510 3.881 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.175 5.167 3.166 1.00 0.44 H new ATOM 232 N PRO A 16 -6.260 5.443 -0.536 1.00 0.28 N ATOM 233 CA PRO A 16 -5.476 5.363 -1.777 1.00 0.33 C ATOM 234 C PRO A 16 -4.116 6.042 -1.668 1.00 0.30 C ATOM 235 O PRO A 16 -3.147 5.606 -2.282 1.00 0.36 O ATOM 236 CB PRO A 16 -6.346 6.090 -2.808 1.00 0.47 C ATOM 237 CG PRO A 16 -7.265 6.945 -2.007 1.00 0.50 C ATOM 238 CD PRO A 16 -7.512 6.198 -0.728 1.00 0.38 C ATOM 0 HA PRO A 16 -5.254 4.327 -2.035 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.737 6.691 -3.484 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.902 5.383 -3.423 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.819 7.920 -1.810 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.198 7.123 -2.542 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.706 6.875 0.104 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.374 5.536 -0.808 1.00 0.38 H new ATOM 246 N THR A 17 -4.048 7.103 -0.882 1.00 0.30 N ATOM 247 CA THR A 17 -2.817 7.861 -0.722 1.00 0.36 C ATOM 248 C THR A 17 -1.887 7.172 0.266 1.00 0.29 C ATOM 249 O THR A 17 -0.690 7.024 0.016 1.00 0.29 O ATOM 250 CB THR A 17 -3.114 9.291 -0.234 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.061 9.913 -1.111 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.846 10.131 -0.175 1.00 1.12 C ATOM 0 H THR A 17 -4.835 7.461 -0.341 1.00 0.30 H new ATOM 0 HA THR A 17 -2.330 7.912 -1.696 1.00 0.36 H new ATOM 0 HB THR A 17 -3.527 9.226 0.773 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.249 10.822 -0.797 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.090 11.135 0.173 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.137 9.671 0.513 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.402 10.190 -1.169 1.00 1.12 H new ATOM 260 N SER A 18 -2.447 6.733 1.379 1.00 0.29 N ATOM 261 CA SER A 18 -1.663 6.081 2.407 1.00 0.30 C ATOM 262 C SER A 18 -1.197 4.711 1.946 1.00 0.26 C ATOM 263 O SER A 18 -0.070 4.305 2.230 1.00 0.33 O ATOM 264 CB SER A 18 -2.467 5.982 3.706 1.00 0.40 C ATOM 265 OG SER A 18 -1.753 5.289 4.715 1.00 1.17 O ATOM 0 H SER A 18 -3.441 6.817 1.592 1.00 0.29 H new ATOM 0 HA SER A 18 -0.776 6.684 2.600 1.00 0.30 H new ATOM 0 HB2 SER A 18 -2.714 6.984 4.058 1.00 0.40 H new ATOM 0 HB3 SER A 18 -3.410 5.471 3.512 1.00 0.40 H new ATOM 0 HG SER A 18 -2.296 5.247 5.530 1.00 1.17 H new ATOM 271 N LYS A 19 -2.044 4.017 1.210 1.00 0.22 N ATOM 272 CA LYS A 19 -1.664 2.754 0.615 1.00 0.24 C ATOM 273 C LYS A 19 -0.600 2.985 -0.456 1.00 0.22 C ATOM 274 O LYS A 19 0.160 2.080 -0.804 1.00 0.27 O ATOM 275 CB LYS A 19 -2.905 2.048 0.047 1.00 0.28 C ATOM 276 CG LYS A 19 -2.599 0.976 -0.984 1.00 0.36 C ATOM 277 CD LYS A 19 -2.791 1.487 -2.404 1.00 0.77 C ATOM 278 CE LYS A 19 -2.197 0.527 -3.412 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.600 0.854 -4.806 1.00 1.21 N ATOM 0 H LYS A 19 -3.001 4.309 1.011 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.233 2.103 1.376 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.460 1.596 0.870 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.558 2.795 -0.405 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.572 0.632 -0.857 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.247 0.115 -0.817 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.854 1.620 -2.606 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -2.322 2.465 -2.509 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.110 0.549 -3.335 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -2.513 -0.489 -3.173 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.170 0.170 -5.461 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -3.636 0.807 -4.888 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.277 1.813 -5.045 1.00 1.21 H new ATOM 293 N MET A 20 -0.503 4.223 -0.921 1.00 0.21 N ATOM 294 CA MET A 20 0.395 4.542 -2.021 1.00 0.24 C ATOM 295 C MET A 20 1.777 4.846 -1.471 1.00 0.19 C ATOM 296 O MET A 20 2.788 4.376 -1.992 1.00 0.21 O ATOM 297 CB MET A 20 -0.125 5.727 -2.835 1.00 0.33 C ATOM 298 CG MET A 20 0.503 5.814 -4.216 1.00 0.74 C ATOM 299 SD MET A 20 0.226 4.319 -5.190 1.00 1.56 S ATOM 300 CE MET A 20 1.135 4.712 -6.683 1.00 1.69 C ATOM 0 H MET A 20 -1.030 5.017 -0.557 1.00 0.21 H new ATOM 0 HA MET A 20 0.448 3.681 -2.688 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.207 5.645 -2.938 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.074 6.651 -2.291 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.091 6.672 -4.747 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.575 5.986 -4.115 1.00 0.74 H new ATOM 0 HE1 MET A 20 1.058 3.882 -7.385 1.00 1.69 H new ATOM 0 HE2 MET A 20 0.718 5.611 -7.137 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.183 4.883 -6.437 1.00 1.69 H new ATOM 310 N ARG A 21 1.808 5.622 -0.397 1.00 0.20 N ATOM 311 CA ARG A 21 3.046 5.897 0.317 1.00 0.23 C ATOM 312 C ARG A 21 3.596 4.600 0.892 1.00 0.17 C ATOM 313 O ARG A 21 4.802 4.360 0.881 1.00 0.19 O ATOM 314 CB ARG A 21 2.795 6.910 1.436 1.00 0.37 C ATOM 315 CG ARG A 21 4.063 7.408 2.106 1.00 1.22 C ATOM 316 CD ARG A 21 3.753 8.494 3.121 1.00 1.67 C ATOM 317 NE ARG A 21 4.956 9.176 3.586 1.00 2.44 N ATOM 318 CZ ARG A 21 5.264 10.427 3.253 1.00 3.16 C ATOM 319 NH1 ARG A 21 4.502 11.094 2.392 1.00 3.33 N ATOM 320 NH2 ARG A 21 6.337 11.010 3.766 1.00 4.15 N ATOM 0 H ARG A 21 0.985 6.074 0.001 1.00 0.20 H new ATOM 0 HA ARG A 21 3.775 6.320 -0.374 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.252 7.762 1.027 1.00 0.37 H new ATOM 0 HB3 ARG A 21 2.152 6.454 2.189 1.00 0.37 H new ATOM 0 HG2 ARG A 21 4.568 6.578 2.600 1.00 1.22 H new ATOM 0 HG3 ARG A 21 4.749 7.795 1.352 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.075 9.222 2.676 1.00 1.67 H new ATOM 0 HD3 ARG A 21 3.235 8.055 3.973 1.00 1.67 H new ATOM 0 HE ARG A 21 5.594 8.668 4.198 1.00 2.44 H new ATOM 0 HH11 ARG A 21 3.680 10.647 1.986 1.00 3.33 H new ATOM 0 HH12 ARG A 21 4.739 12.053 2.138 1.00 3.33 H new ATOM 0 HH21 ARG A 21 6.931 10.500 4.419 1.00 4.15 H new ATOM 0 HH22 ARG A 21 6.569 11.969 3.508 1.00 4.15 H new ATOM 334 N HIS A 22 2.687 3.761 1.368 1.00 0.17 N ATOM 335 CA HIS A 22 3.038 2.457 1.909 1.00 0.18 C ATOM 336 C HIS A 22 3.658 1.568 0.827 1.00 0.17 C ATOM 337 O HIS A 22 4.604 0.825 1.091 1.00 0.21 O ATOM 338 CB HIS A 22 1.791 1.799 2.510 1.00 0.25 C ATOM 339 CG HIS A 22 2.009 0.408 3.014 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.511 0.103 4.260 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.748 -0.777 2.414 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.539 -1.227 4.379 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.083 -1.812 3.281 1.00 0.36 N ATOM 0 H HIS A 22 1.688 3.965 1.390 1.00 0.17 H new ATOM 0 HA HIS A 22 3.782 2.587 2.695 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.429 2.417 3.331 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.005 1.780 1.755 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.809 0.775 4.967 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.344 -0.899 1.420 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.887 -1.756 5.254 1.00 0.43 H new ATOM 351 N LEU A 23 3.130 1.651 -0.391 1.00 0.20 N ATOM 352 CA LEU A 23 3.687 0.903 -1.515 1.00 0.26 C ATOM 353 C LEU A 23 5.107 1.375 -1.818 1.00 0.29 C ATOM 354 O LEU A 23 5.982 0.577 -2.157 1.00 0.40 O ATOM 355 CB LEU A 23 2.797 1.048 -2.755 1.00 0.33 C ATOM 356 CG LEU A 23 2.069 -0.231 -3.194 1.00 0.47 C ATOM 357 CD1 LEU A 23 3.067 -1.297 -3.612 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.173 -0.754 -2.081 1.00 1.47 C ATOM 0 H LEU A 23 2.321 2.226 -0.625 1.00 0.20 H new ATOM 0 HA LEU A 23 3.724 -0.151 -1.241 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.053 1.821 -2.560 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.412 1.399 -3.584 1.00 0.33 H new ATOM 0 HG LEU A 23 1.443 0.015 -4.051 1.00 0.47 H new ATOM 0 HD11 LEU A 23 2.532 -2.196 -3.920 1.00 1.28 H new ATOM 0 HD12 LEU A 23 3.666 -0.928 -4.445 1.00 1.28 H new ATOM 0 HD13 LEU A 23 3.720 -1.533 -2.772 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.668 -1.660 -2.416 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.778 -0.979 -1.202 1.00 1.47 H new ATOM 0 HD23 LEU A 23 0.430 0.002 -1.826 1.00 1.47 H new ATOM 370 N GLU A 24 5.334 2.675 -1.671 1.00 0.28 N ATOM 371 CA GLU A 24 6.664 3.253 -1.842 1.00 0.39 C ATOM 372 C GLU A 24 7.579 2.837 -0.694 1.00 0.37 C ATOM 373 O GLU A 24 8.793 2.716 -0.858 1.00 0.45 O ATOM 374 CB GLU A 24 6.569 4.775 -1.918 1.00 0.54 C ATOM 375 CG GLU A 24 5.786 5.269 -3.123 1.00 1.05 C ATOM 376 CD GLU A 24 6.542 5.092 -4.422 1.00 1.60 C ATOM 377 OE1 GLU A 24 6.824 3.934 -4.789 1.00 2.46 O ATOM 378 OE2 GLU A 24 6.866 6.104 -5.080 1.00 1.84 O ATOM 0 H GLU A 24 4.610 3.353 -1.432 1.00 0.28 H new ATOM 0 HA GLU A 24 7.089 2.880 -2.774 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.097 5.148 -1.009 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.575 5.194 -1.950 1.00 0.54 H new ATOM 0 HG2 GLU A 24 4.840 4.731 -3.182 1.00 1.05 H new ATOM 0 HG3 GLU A 24 5.546 6.324 -2.988 1.00 1.05 H new ATOM 385 N THR A 25 6.979 2.609 0.464 1.00 0.40 N ATOM 386 CA THR A 25 7.711 2.176 1.645 1.00 0.49 C ATOM 387 C THR A 25 8.283 0.766 1.439 1.00 0.46 C ATOM 388 O THR A 25 9.321 0.415 2.002 1.00 0.67 O ATOM 389 CB THR A 25 6.790 2.200 2.886 1.00 0.70 C ATOM 390 OG1 THR A 25 6.175 3.492 3.006 1.00 1.15 O ATOM 391 CG2 THR A 25 7.564 1.895 4.160 1.00 1.30 C ATOM 0 H THR A 25 5.976 2.718 0.612 1.00 0.40 H new ATOM 0 HA THR A 25 8.539 2.866 1.808 1.00 0.49 H new ATOM 0 HB THR A 25 6.029 1.431 2.753 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.505 3.602 2.299 1.00 1.15 H new ATOM 0 HG21 THR A 25 6.886 1.920 5.013 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.015 0.905 4.084 1.00 1.30 H new ATOM 0 HG23 THR A 25 8.347 2.641 4.297 1.00 1.30 H new ATOM 399 N HIS A 26 7.618 -0.018 0.587 1.00 0.43 N ATOM 400 CA HIS A 26 8.041 -1.391 0.305 1.00 0.55 C ATOM 401 C HIS A 26 9.307 -1.436 -0.551 1.00 0.73 C ATOM 402 O HIS A 26 9.795 -2.519 -0.882 1.00 0.98 O ATOM 403 CB HIS A 26 6.922 -2.179 -0.388 1.00 0.96 C ATOM 404 CG HIS A 26 5.933 -2.790 0.560 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.044 -4.072 1.063 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.804 -2.274 1.110 1.00 0.56 C ATOM 407 CE1 HIS A 26 4.998 -4.280 1.879 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.240 -3.235 1.942 1.00 0.59 N ATOM 0 H HIS A 26 6.783 0.276 0.080 1.00 0.43 H new ATOM 0 HA HIS A 26 8.264 -1.854 1.266 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.393 -1.515 -1.072 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.368 -2.969 -0.992 1.00 0.96 H new ATOM 0 HD2 HIS A 26 4.410 -1.284 0.931 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.814 -5.201 2.413 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.390 -3.134 2.497 1.00 0.59 H new