USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 198 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 Single : A 1 ARG N :NH3+ -120:sc= 0.124 (180deg=-0.0857) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0508 X(o=-0.051,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.0457 X(o=-0.046,f=-0.25) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.017 -0.879 -0.079 1.00 40.13 N ATOM 2 CA ARG A 1 2.575 -0.595 -1.396 1.00 72.21 C ATOM 3 C ARG A 1 1.576 -0.942 -2.496 1.00 14.10 C ATOM 4 O ARG A 1 0.445 -1.341 -2.217 1.00 52.34 O ATOM 5 CB ARG A 1 3.871 -1.380 -1.604 1.00 63.11 C ATOM 6 CG ARG A 1 5.027 -0.884 -0.751 1.00 21.24 C ATOM 7 CD ARG A 1 6.269 -1.741 -0.943 1.00 10.42 C ATOM 8 NE ARG A 1 7.488 -1.027 -0.572 1.00 63.51 N ATOM 9 CZ ARG A 1 7.816 -0.734 0.681 1.00 14.44 C ATOM 10 NH1 ARG A 1 7.019 -1.090 1.679 1.00 35.21 N ATOM 11 NH2 ARG A 1 8.943 -0.082 0.939 1.00 75.22 N ATOM 0 H1 ARG A 1 1.985 -0.003 0.481 1.00 40.13 H new ATOM 0 H2 ARG A 1 1.054 -1.258 -0.184 1.00 40.13 H new ATOM 0 H3 ARG A 1 2.613 -1.579 0.407 1.00 40.13 H new ATOM 0 HA ARG A 1 2.792 0.472 -1.449 1.00 72.21 H new ATOM 0 HB2 ARG A 1 3.689 -2.431 -1.379 1.00 63.11 H new ATOM 0 HB3 ARG A 1 4.155 -1.323 -2.655 1.00 63.11 H new ATOM 0 HG2 ARG A 1 5.254 0.150 -1.010 1.00 21.24 H new ATOM 0 HG3 ARG A 1 4.736 -0.894 0.299 1.00 21.24 H new ATOM 0 HD2 ARG A 1 6.182 -2.646 -0.342 1.00 10.42 H new ATOM 0 HD3 ARG A 1 6.335 -2.055 -1.985 1.00 10.42 H new ATOM 0 HE ARG A 1 8.122 -0.737 -1.316 1.00 63.51 H new ATOM 0 HH11 ARG A 1 6.151 -1.590 1.485 1.00 35.21 H new ATOM 0 HH12 ARG A 1 7.273 -0.864 2.640 1.00 35.21 H new ATOM 0 HH21 ARG A 1 9.559 0.195 0.174 1.00 75.22 H new ATOM 0 HH22 ARG A 1 9.193 0.142 1.902 1.00 75.22 H new ATOM 25 N TRP A 2 2.001 -0.787 -3.744 1.00 51.44 N ATOM 26 CA TRP A 2 1.143 -1.083 -4.886 1.00 41.33 C ATOM 27 C TRP A 2 0.997 -2.588 -5.082 1.00 2.23 C ATOM 28 O TRP A 2 0.073 -3.051 -5.751 1.00 44.41 O ATOM 29 CB TRP A 2 1.710 -0.444 -6.155 1.00 54.32 C ATOM 30 CG TRP A 2 0.875 -0.701 -7.373 1.00 51.42 C ATOM 31 CD1 TRP A 2 1.056 -1.690 -8.297 1.00 35.53 C ATOM 32 CD2 TRP A 2 -0.270 0.045 -7.800 1.00 50.45 C ATOM 33 NE1 TRP A 2 0.092 -1.605 -9.272 1.00 52.34 N ATOM 34 CE2 TRP A 2 -0.734 -0.549 -8.990 1.00 40.25 C ATOM 35 CE3 TRP A 2 -0.950 1.156 -7.293 1.00 24.22 C ATOM 36 CZ2 TRP A 2 -1.845 -0.067 -9.679 1.00 24.55 C ATOM 37 CZ3 TRP A 2 -2.052 1.632 -7.977 1.00 45.50 C ATOM 38 CH2 TRP A 2 -2.491 1.021 -9.159 1.00 2.11 C ATOM 0 H TRP A 2 2.934 -0.458 -3.992 1.00 51.44 H new ATOM 0 HA TRP A 2 0.157 -0.664 -4.686 1.00 41.33 H new ATOM 0 HB2 TRP A 2 1.798 0.632 -6.004 1.00 54.32 H new ATOM 0 HB3 TRP A 2 2.717 -0.825 -6.326 1.00 54.32 H new ATOM 0 HD1 TRP A 2 1.842 -2.430 -8.266 1.00 35.53 H new ATOM 0 HE1 TRP A 2 0.005 -2.227 -10.076 1.00 52.34 H new ATOM 0 HE3 TRP A 2 -0.620 1.634 -6.383 1.00 24.22 H new ATOM 0 HZ2 TRP A 2 -2.184 -0.536 -10.591 1.00 24.55 H new ATOM 0 HZ3 TRP A 2 -2.584 2.490 -7.594 1.00 45.50 H new ATOM 0 HH2 TRP A 2 -3.356 1.417 -9.670 1.00 2.11 H new ATOM 49 N LYS A 3 1.914 -3.348 -4.493 1.00 65.14 N ATOM 50 CA LYS A 3 1.888 -4.802 -4.601 1.00 54.13 C ATOM 51 C LYS A 3 0.603 -5.368 -4.004 1.00 24.21 C ATOM 52 O LYS A 3 0.047 -6.341 -4.514 1.00 12.33 O ATOM 53 CB LYS A 3 3.102 -5.409 -3.895 1.00 41.20 C ATOM 54 CG LYS A 3 3.004 -5.376 -2.380 1.00 34.13 C ATOM 55 CD LYS A 3 4.217 -6.018 -1.728 1.00 50.01 C ATOM 56 CE LYS A 3 4.914 -5.056 -0.778 1.00 53.00 C ATOM 57 NZ LYS A 3 5.887 -5.756 0.105 1.00 63.11 N ATOM 0 H LYS A 3 2.685 -2.981 -3.935 1.00 65.14 H new ATOM 0 HA LYS A 3 1.923 -5.064 -5.659 1.00 54.13 H new ATOM 0 HB2 LYS A 3 3.222 -6.442 -4.220 1.00 41.20 H new ATOM 0 HB3 LYS A 3 3.998 -4.871 -4.205 1.00 41.20 H new ATOM 0 HG2 LYS A 3 2.913 -4.343 -2.043 1.00 34.13 H new ATOM 0 HG3 LYS A 3 2.101 -5.896 -2.062 1.00 34.13 H new ATOM 0 HD2 LYS A 3 3.909 -6.910 -1.183 1.00 50.01 H new ATOM 0 HD3 LYS A 3 4.917 -6.341 -2.498 1.00 50.01 H new ATOM 0 HE2 LYS A 3 5.432 -4.289 -1.354 1.00 53.00 H new ATOM 0 HE3 LYS A 3 4.170 -4.547 -0.166 1.00 53.00 H new ATOM 0 HZ1 LYS A 3 6.341 -5.066 0.737 1.00 63.11 H new ATOM 0 HZ2 LYS A 3 5.389 -6.471 0.673 1.00 63.11 H new ATOM 0 HZ3 LYS A 3 6.612 -6.221 -0.478 1.00 63.11 H new ATOM 71 N ARG A 4 0.138 -4.753 -2.922 1.00 12.40 N ATOM 72 CA ARG A 4 -1.081 -5.196 -2.256 1.00 11.30 C ATOM 73 C ARG A 4 -2.317 -4.761 -3.039 1.00 21.24 C ATOM 74 O ARG A 4 -3.362 -5.409 -2.979 1.00 33.43 O ATOM 75 CB ARG A 4 -1.142 -4.636 -0.833 1.00 75.54 C ATOM 76 CG ARG A 4 -2.488 -4.839 -0.157 1.00 33.42 C ATOM 77 CD ARG A 4 -2.328 -5.114 1.330 1.00 14.24 C ATOM 78 NE ARG A 4 -3.237 -4.304 2.137 1.00 12.12 N ATOM 79 CZ ARG A 4 -4.536 -4.554 2.255 1.00 14.01 C ATOM 80 NH1 ARG A 4 -5.076 -5.586 1.622 1.00 73.21 N ATOM 81 NH2 ARG A 4 -5.298 -3.771 3.008 1.00 34.01 N ATOM 0 H ARG A 4 0.587 -3.947 -2.488 1.00 12.40 H new ATOM 0 HA ARG A 4 -1.066 -6.285 -2.210 1.00 11.30 H new ATOM 0 HB2 ARG A 4 -0.367 -5.111 -0.231 1.00 75.54 H new ATOM 0 HB3 ARG A 4 -0.916 -3.570 -0.861 1.00 75.54 H new ATOM 0 HG2 ARG A 4 -3.106 -3.952 -0.300 1.00 33.42 H new ATOM 0 HG3 ARG A 4 -3.011 -5.671 -0.628 1.00 33.42 H new ATOM 0 HD2 ARG A 4 -2.513 -6.170 1.525 1.00 14.24 H new ATOM 0 HD3 ARG A 4 -1.299 -4.910 1.628 1.00 14.24 H new ATOM 0 HE ARG A 4 -2.853 -3.502 2.637 1.00 12.12 H new ATOM 0 HH11 ARG A 4 -4.494 -6.190 1.043 1.00 73.21 H new ATOM 0 HH12 ARG A 4 -6.074 -5.776 1.714 1.00 73.21 H new ATOM 0 HH21 ARG A 4 -4.886 -2.976 3.497 1.00 34.01 H new ATOM 0 HH22 ARG A 4 -6.296 -3.964 3.098 1.00 34.01 H new ATOM 95 N HIS A 5 -2.190 -3.660 -3.772 1.00 2.22 N ATOM 96 CA HIS A 5 -3.296 -3.138 -4.567 1.00 32.55 C ATOM 97 C HIS A 5 -3.336 -3.798 -5.942 1.00 24.24 C ATOM 98 O HIS A 5 -4.370 -3.801 -6.610 1.00 1.31 O ATOM 99 CB HIS A 5 -3.172 -1.622 -4.719 1.00 34.22 C ATOM 100 CG HIS A 5 -4.364 -0.870 -4.211 1.00 50.04 C ATOM 101 ND1 HIS A 5 -5.037 0.070 -4.963 1.00 44.22 N ATOM 102 CD2 HIS A 5 -5.004 -0.925 -3.020 1.00 10.20 C ATOM 103 CE1 HIS A 5 -6.038 0.562 -4.256 1.00 3.45 C ATOM 104 NE2 HIS A 5 -6.040 -0.025 -3.073 1.00 32.14 N ATOM 0 H HIS A 5 -1.332 -3.112 -3.832 1.00 2.22 H new ATOM 0 HA HIS A 5 -4.225 -3.368 -4.046 1.00 32.55 H new ATOM 0 HB2 HIS A 5 -2.284 -1.283 -4.185 1.00 34.22 H new ATOM 0 HB3 HIS A 5 -3.022 -1.382 -5.772 1.00 34.22 H new ATOM 0 HD2 HIS A 5 -4.748 -1.559 -2.184 1.00 10.20 H new ATOM 0 HE1 HIS A 5 -6.736 1.316 -4.589 1.00 3.45 H new ATOM 0 HE2 HIS A 5 -6.703 0.160 -2.321 1.00 32.14 H new ATOM 112 N ILE A 6 -2.203 -4.355 -6.358 1.00 34.52 N ATOM 113 CA ILE A 6 -2.110 -5.018 -7.653 1.00 25.03 C ATOM 114 C ILE A 6 -2.239 -6.530 -7.507 1.00 20.40 C ATOM 115 O ILE A 6 -2.821 -7.199 -8.361 1.00 64.13 O ATOM 116 CB ILE A 6 -0.778 -4.693 -8.356 1.00 34.40 C ATOM 117 CG1 ILE A 6 -0.784 -5.242 -9.784 1.00 51.03 C ATOM 118 CG2 ILE A 6 0.390 -5.265 -7.568 1.00 24.53 C ATOM 119 CD1 ILE A 6 0.596 -5.568 -10.312 1.00 34.32 C ATOM 0 H ILE A 6 -1.338 -4.360 -5.818 1.00 34.52 H new ATOM 0 HA ILE A 6 -2.934 -4.643 -8.260 1.00 25.03 H new ATOM 0 HB ILE A 6 -0.663 -3.610 -8.403 1.00 34.40 H new ATOM 0 HG12 ILE A 6 -1.398 -6.142 -9.816 1.00 51.03 H new ATOM 0 HG13 ILE A 6 -1.253 -4.512 -10.443 1.00 51.03 H new ATOM 0 HG21 ILE A 6 1.324 -5.027 -8.077 1.00 24.53 H new ATOM 0 HG22 ILE A 6 0.401 -4.831 -6.568 1.00 24.53 H new ATOM 0 HG23 ILE A 6 0.283 -6.347 -7.493 1.00 24.53 H new ATOM 0 HD11 ILE A 6 0.515 -5.952 -11.329 1.00 34.32 H new ATOM 0 HD12 ILE A 6 1.208 -4.666 -10.312 1.00 34.32 H new ATOM 0 HD13 ILE A 6 1.061 -6.321 -9.676 1.00 34.32 H new ATOM 131 N SER A 7 -1.694 -7.063 -6.418 1.00 34.31 N ATOM 132 CA SER A 7 -1.747 -8.498 -6.160 1.00 50.34 C ATOM 133 C SER A 7 -3.176 -9.018 -6.277 1.00 34.32 C ATOM 134 O SER A 7 -3.417 -10.077 -6.857 1.00 1.34 O ATOM 135 CB SER A 7 -1.191 -8.808 -4.770 1.00 24.44 C ATOM 136 OG SER A 7 -1.528 -10.125 -4.368 1.00 12.34 O ATOM 0 H SER A 7 -1.211 -6.523 -5.700 1.00 34.31 H new ATOM 0 HA SER A 7 -1.134 -9.000 -6.908 1.00 50.34 H new ATOM 0 HB2 SER A 7 -0.107 -8.692 -4.774 1.00 24.44 H new ATOM 0 HB3 SER A 7 -1.586 -8.092 -4.049 1.00 24.44 H new ATOM 0 HG SER A 7 -1.160 -10.299 -3.477 1.00 12.34 H new ATOM 142 N GLU A 8 -4.121 -8.266 -5.721 1.00 2.22 N ATOM 143 CA GLU A 8 -5.526 -8.652 -5.761 1.00 54.33 C ATOM 144 C GLU A 8 -6.147 -8.307 -7.112 1.00 45.13 C ATOM 145 O GLU A 8 -7.019 -9.021 -7.606 1.00 10.32 O ATOM 146 CB GLU A 8 -6.301 -7.957 -4.640 1.00 15.13 C ATOM 147 CG GLU A 8 -7.794 -8.242 -4.664 1.00 23.22 C ATOM 148 CD GLU A 8 -8.630 -6.980 -4.585 1.00 33.02 C ATOM 149 OE1 GLU A 8 -9.489 -6.894 -3.682 1.00 73.01 O ATOM 150 OE2 GLU A 8 -8.427 -6.079 -5.425 1.00 3.12 O ATOM 0 H GLU A 8 -3.939 -7.386 -5.238 1.00 2.22 H new ATOM 0 HA GLU A 8 -5.584 -9.731 -5.618 1.00 54.33 H new ATOM 0 HB2 GLU A 8 -5.895 -8.273 -3.679 1.00 15.13 H new ATOM 0 HB3 GLU A 8 -6.144 -6.881 -4.714 1.00 15.13 H new ATOM 0 HG2 GLU A 8 -8.042 -8.781 -5.578 1.00 23.22 H new ATOM 0 HG3 GLU A 8 -8.049 -8.895 -3.829 1.00 23.22 H new ATOM 157 N GLN A 9 -5.689 -7.208 -7.703 1.00 54.33 N ATOM 158 CA GLN A 9 -6.200 -6.767 -8.996 1.00 70.41 C ATOM 159 C GLN A 9 -5.730 -7.695 -10.112 1.00 3.13 C ATOM 160 O GLN A 9 -6.541 -8.299 -10.815 1.00 40.40 O ATOM 161 CB GLN A 9 -5.750 -5.334 -9.285 1.00 31.23 C ATOM 162 CG GLN A 9 -6.038 -4.881 -10.707 1.00 5.11 C ATOM 163 CD GLN A 9 -6.782 -3.561 -10.760 1.00 30.43 C ATOM 164 OE1 GLN A 9 -6.211 -2.502 -10.498 1.00 31.33 O ATOM 165 NE2 GLN A 9 -8.064 -3.618 -11.100 1.00 73.11 N ATOM 0 H GLN A 9 -4.966 -6.607 -7.308 1.00 54.33 H new ATOM 0 HA GLN A 9 -7.289 -6.797 -8.957 1.00 70.41 H new ATOM 0 HB2 GLN A 9 -6.248 -4.658 -8.589 1.00 31.23 H new ATOM 0 HB3 GLN A 9 -4.679 -5.253 -9.097 1.00 31.23 H new ATOM 0 HG2 GLN A 9 -5.098 -4.786 -11.251 1.00 5.11 H new ATOM 0 HG3 GLN A 9 -6.625 -5.645 -11.216 1.00 5.11 H new ATOM 0 HE21 GLN A 9 -8.497 -4.518 -11.309 1.00 73.11 H new ATOM 0 HE22 GLN A 9 -8.616 -2.762 -11.152 1.00 73.11 H new ATOM 174 N LEU A 10 -4.415 -7.804 -10.269 1.00 11.31 N ATOM 175 CA LEU A 10 -3.836 -8.658 -11.300 1.00 1.11 C ATOM 176 C LEU A 10 -4.328 -10.095 -11.156 1.00 41.44 C ATOM 177 O LEU A 10 -4.284 -10.874 -12.108 1.00 72.13 O ATOM 178 CB LEU A 10 -2.309 -8.620 -11.223 1.00 43.31 C ATOM 179 CG LEU A 10 -1.679 -9.321 -10.019 1.00 15.24 C ATOM 180 CD1 LEU A 10 -1.401 -10.782 -10.337 1.00 13.33 C ATOM 181 CD2 LEU A 10 -0.401 -8.612 -9.597 1.00 4.10 C ATOM 0 H LEU A 10 -3.730 -7.312 -9.696 1.00 11.31 H new ATOM 0 HA LEU A 10 -4.154 -8.280 -12.271 1.00 1.11 H new ATOM 0 HB2 LEU A 10 -1.908 -9.071 -12.131 1.00 43.31 H new ATOM 0 HB3 LEU A 10 -1.991 -7.577 -11.218 1.00 43.31 H new ATOM 0 HG LEU A 10 -2.384 -9.279 -9.189 1.00 15.24 H new ATOM 0 HD11 LEU A 10 -0.953 -11.264 -9.468 1.00 13.33 H new ATOM 0 HD12 LEU A 10 -2.335 -11.284 -10.589 1.00 13.33 H new ATOM 0 HD13 LEU A 10 -0.715 -10.846 -11.182 1.00 13.33 H new ATOM 0 HD21 LEU A 10 0.033 -9.125 -8.739 1.00 4.10 H new ATOM 0 HD22 LEU A 10 0.310 -8.621 -10.423 1.00 4.10 H new ATOM 0 HD23 LEU A 10 -0.629 -7.581 -9.326 1.00 4.10 H new ATOM 193 N ARG A 11 -4.798 -10.437 -9.961 1.00 63.13 N ATOM 194 CA ARG A 11 -5.299 -11.780 -9.694 1.00 11.44 C ATOM 195 C ARG A 11 -6.585 -12.045 -10.472 1.00 23.05 C ATOM 196 O ARG A 11 -6.687 -13.030 -11.203 1.00 32.12 O ATOM 197 CB ARG A 11 -5.549 -11.964 -8.196 1.00 33.32 C ATOM 198 CG ARG A 11 -6.312 -13.235 -7.858 1.00 24.22 C ATOM 199 CD ARG A 11 -5.837 -13.836 -6.544 1.00 35.41 C ATOM 200 NE ARG A 11 -6.892 -13.843 -5.533 1.00 64.11 N ATOM 201 CZ ARG A 11 -6.661 -13.969 -4.231 1.00 65.31 C ATOM 202 NH1 ARG A 11 -5.419 -14.098 -3.784 1.00 61.13 N ATOM 203 NH2 ARG A 11 -7.673 -13.966 -3.373 1.00 63.31 N ATOM 0 H ARG A 11 -4.842 -9.803 -9.163 1.00 63.13 H new ATOM 0 HA ARG A 11 -4.544 -12.495 -10.020 1.00 11.44 H new ATOM 0 HB2 ARG A 11 -4.592 -11.975 -7.675 1.00 33.32 H new ATOM 0 HB3 ARG A 11 -6.106 -11.105 -7.821 1.00 33.32 H new ATOM 0 HG2 ARG A 11 -7.378 -13.015 -7.795 1.00 24.22 H new ATOM 0 HG3 ARG A 11 -6.183 -13.962 -8.660 1.00 24.22 H new ATOM 0 HD2 ARG A 11 -5.492 -14.856 -6.715 1.00 35.41 H new ATOM 0 HD3 ARG A 11 -4.983 -13.269 -6.173 1.00 35.41 H new ATOM 0 HE ARG A 11 -7.859 -13.746 -5.844 1.00 64.11 H new ATOM 0 HH11 ARG A 11 -4.638 -14.101 -4.441 1.00 61.13 H new ATOM 0 HH12 ARG A 11 -5.244 -14.195 -2.784 1.00 61.13 H new ATOM 0 HH21 ARG A 11 -8.630 -13.867 -3.713 1.00 63.31 H new ATOM 0 HH22 ARG A 11 -7.494 -14.063 -2.373 1.00 63.31 H new ATOM 217 N ARG A 12 -7.563 -11.160 -10.308 1.00 24.11 N ATOM 218 CA ARG A 12 -8.842 -11.300 -10.993 1.00 42.41 C ATOM 219 C ARG A 12 -8.758 -10.756 -12.416 1.00 73.25 C ATOM 220 O ARG A 12 -9.246 -11.380 -13.359 1.00 54.32 O ATOM 221 CB ARG A 12 -9.941 -10.568 -10.220 1.00 70.42 C ATOM 222 CG ARG A 12 -10.053 -10.999 -8.767 1.00 35.30 C ATOM 223 CD ARG A 12 -11.487 -10.909 -8.268 1.00 53.25 C ATOM 224 NE ARG A 12 -11.758 -9.634 -7.610 1.00 13.31 N ATOM 225 CZ ARG A 12 -12.914 -9.341 -7.023 1.00 45.53 C ATOM 226 NH1 ARG A 12 -13.899 -10.227 -7.013 1.00 54.01 N ATOM 227 NH2 ARG A 12 -13.084 -8.159 -6.445 1.00 11.42 N ATOM 0 H ARG A 12 -7.494 -10.339 -9.707 1.00 24.11 H new ATOM 0 HA ARG A 12 -9.086 -12.361 -11.041 1.00 42.41 H new ATOM 0 HB2 ARG A 12 -9.748 -9.496 -10.258 1.00 70.42 H new ATOM 0 HB3 ARG A 12 -10.897 -10.738 -10.715 1.00 70.42 H new ATOM 0 HG2 ARG A 12 -9.693 -12.023 -8.661 1.00 35.30 H new ATOM 0 HG3 ARG A 12 -9.412 -10.370 -8.149 1.00 35.30 H new ATOM 0 HD2 ARG A 12 -12.171 -11.037 -9.107 1.00 53.25 H new ATOM 0 HD3 ARG A 12 -11.680 -11.725 -7.571 1.00 53.25 H new ATOM 0 HE ARG A 12 -11.020 -8.930 -7.600 1.00 13.31 H new ATOM 0 HH11 ARG A 12 -13.771 -11.137 -7.456 1.00 54.01 H new ATOM 0 HH12 ARG A 12 -14.785 -9.999 -6.562 1.00 54.01 H new ATOM 0 HH21 ARG A 12 -12.328 -7.475 -6.451 1.00 11.42 H new ATOM 0 HH22 ARG A 12 -13.971 -7.934 -5.995 1.00 11.42 H new ATOM 241 N ARG A 13 -8.137 -9.590 -12.564 1.00 33.42 N ATOM 242 CA ARG A 13 -7.992 -8.962 -13.871 1.00 64.33 C ATOM 243 C ARG A 13 -6.520 -8.724 -14.199 1.00 74.42 C ATOM 244 O ARG A 13 -5.997 -7.630 -13.992 1.00 1.35 O ATOM 245 CB ARG A 13 -8.755 -7.637 -13.912 1.00 61.21 C ATOM 246 CG ARG A 13 -10.000 -7.678 -14.783 1.00 30.12 C ATOM 247 CD ARG A 13 -10.267 -6.331 -15.436 1.00 72.45 C ATOM 248 NE ARG A 13 -11.684 -6.140 -15.737 1.00 65.43 N ATOM 249 CZ ARG A 13 -12.595 -5.837 -14.820 1.00 52.41 C ATOM 250 NH1 ARG A 13 -12.240 -5.690 -13.551 1.00 53.21 N ATOM 251 NH2 ARG A 13 -13.865 -5.679 -15.172 1.00 1.32 N ATOM 0 H ARG A 13 -7.726 -9.061 -11.794 1.00 33.42 H new ATOM 0 HA ARG A 13 -8.409 -9.637 -14.619 1.00 64.33 H new ATOM 0 HB2 ARG A 13 -9.041 -7.360 -12.897 1.00 61.21 H new ATOM 0 HB3 ARG A 13 -8.090 -6.856 -14.280 1.00 61.21 H new ATOM 0 HG2 ARG A 13 -9.882 -8.440 -15.553 1.00 30.12 H new ATOM 0 HG3 ARG A 13 -10.859 -7.967 -14.178 1.00 30.12 H new ATOM 0 HD2 ARG A 13 -9.926 -5.534 -14.775 1.00 72.45 H new ATOM 0 HD3 ARG A 13 -9.687 -6.253 -16.356 1.00 72.45 H new ATOM 0 HE ARG A 13 -11.990 -6.245 -16.704 1.00 65.43 H new ATOM 0 HH11 ARG A 13 -11.265 -5.810 -13.277 1.00 53.21 H new ATOM 0 HH12 ARG A 13 -12.942 -5.457 -12.849 1.00 53.21 H new ATOM 0 HH21 ARG A 13 -14.142 -5.790 -16.147 1.00 1.32 H new ATOM 0 HH22 ARG A 13 -14.564 -5.446 -14.467 1.00 1.32 H new ATOM 265 N ASP A 14 -5.860 -9.757 -14.712 1.00 4.34 N ATOM 266 CA ASP A 14 -4.449 -9.660 -15.069 1.00 30.31 C ATOM 267 C ASP A 14 -4.270 -8.882 -16.368 1.00 45.34 C ATOM 268 O ASP A 14 -3.733 -9.402 -17.346 1.00 65.23 O ATOM 269 CB ASP A 14 -3.840 -11.056 -15.208 1.00 23.31 C ATOM 270 CG ASP A 14 -4.716 -11.993 -16.016 1.00 13.21 C ATOM 271 OD1 ASP A 14 -5.568 -12.678 -15.411 1.00 61.25 O ATOM 272 OD2 ASP A 14 -4.551 -12.040 -17.253 1.00 15.24 O ATOM 0 H ASP A 14 -6.279 -10.670 -14.890 1.00 4.34 H new ATOM 0 HA ASP A 14 -3.933 -9.124 -14.272 1.00 30.31 H new ATOM 0 HB2 ASP A 14 -2.862 -10.977 -15.684 1.00 23.31 H new ATOM 0 HB3 ASP A 14 -3.679 -11.479 -14.216 1.00 23.31 H new ATOM 277 N ARG A 15 -4.723 -7.633 -16.371 1.00 54.43 N ATOM 278 CA ARG A 15 -4.615 -6.783 -17.551 1.00 70.12 C ATOM 279 C ARG A 15 -3.374 -5.899 -17.472 1.00 41.13 C ATOM 280 O ARG A 15 -2.723 -5.633 -18.484 1.00 3.15 O ATOM 281 CB ARG A 15 -5.865 -5.914 -17.696 1.00 53.45 C ATOM 282 CG ARG A 15 -5.768 -4.888 -18.814 1.00 64.21 C ATOM 283 CD ARG A 15 -5.584 -5.556 -20.168 1.00 53.21 C ATOM 284 NE ARG A 15 -6.555 -5.079 -21.149 1.00 74.23 N ATOM 285 CZ ARG A 15 -6.573 -5.474 -22.418 1.00 3.44 C ATOM 286 NH1 ARG A 15 -5.677 -6.347 -22.856 1.00 44.00 N ATOM 287 NH2 ARG A 15 -7.488 -4.995 -23.250 1.00 52.32 N ATOM 0 H ARG A 15 -5.169 -7.187 -15.569 1.00 54.43 H new ATOM 0 HA ARG A 15 -4.526 -7.428 -18.425 1.00 70.12 H new ATOM 0 HB2 ARG A 15 -6.725 -6.558 -17.879 1.00 53.45 H new ATOM 0 HB3 ARG A 15 -6.049 -5.396 -16.754 1.00 53.45 H new ATOM 0 HG2 ARG A 15 -6.671 -4.277 -18.828 1.00 64.21 H new ATOM 0 HG3 ARG A 15 -4.931 -4.216 -18.622 1.00 64.21 H new ATOM 0 HD2 ARG A 15 -4.575 -5.364 -20.533 1.00 53.21 H new ATOM 0 HD3 ARG A 15 -5.682 -6.636 -20.056 1.00 53.21 H new ATOM 0 HE ARG A 15 -7.258 -4.406 -20.844 1.00 74.23 H new ATOM 0 HH11 ARG A 15 -4.972 -6.717 -22.219 1.00 44.00 H new ATOM 0 HH12 ARG A 15 -5.693 -6.649 -23.830 1.00 44.00 H new ATOM 0 HH21 ARG A 15 -8.179 -4.323 -22.916 1.00 52.32 H new ATOM 0 HH22 ARG A 15 -7.501 -5.299 -24.224 1.00 52.32 H new ATOM 301 N LEU A 16 -3.052 -5.446 -16.266 1.00 33.14 N ATOM 302 CA LEU A 16 -1.889 -4.591 -16.054 1.00 74.11 C ATOM 303 C LEU A 16 -0.629 -5.426 -15.851 1.00 72.32 C ATOM 304 O LEU A 16 0.480 -4.968 -16.124 1.00 21.44 O ATOM 305 CB LEU A 16 -2.113 -3.682 -14.844 1.00 71.51 C ATOM 306 CG LEU A 16 -1.767 -4.283 -13.481 1.00 11.41 C ATOM 307 CD1 LEU A 16 -0.345 -3.920 -13.083 1.00 42.34 C ATOM 308 CD2 LEU A 16 -2.755 -3.811 -12.424 1.00 51.32 C ATOM 0 H LEU A 16 -3.580 -5.656 -15.419 1.00 33.14 H new ATOM 0 HA LEU A 16 -1.755 -3.975 -16.943 1.00 74.11 H new ATOM 0 HB2 LEU A 16 -1.522 -2.777 -14.980 1.00 71.51 H new ATOM 0 HB3 LEU A 16 -3.160 -3.380 -14.830 1.00 71.51 H new ATOM 0 HG LEU A 16 -1.836 -5.368 -13.556 1.00 11.41 H new ATOM 0 HD11 LEU A 16 -0.117 -4.356 -12.111 1.00 42.34 H new ATOM 0 HD12 LEU A 16 0.351 -4.307 -13.827 1.00 42.34 H new ATOM 0 HD13 LEU A 16 -0.249 -2.836 -13.026 1.00 42.34 H new ATOM 0 HD21 LEU A 16 -2.494 -4.248 -11.460 1.00 51.32 H new ATOM 0 HD22 LEU A 16 -2.718 -2.724 -12.351 1.00 51.32 H new ATOM 0 HD23 LEU A 16 -3.762 -4.122 -12.702 1.00 51.32 H new ATOM 320 N GLN A 17 -0.809 -6.653 -15.373 1.00 73.44 N ATOM 321 CA GLN A 17 0.314 -7.553 -15.136 1.00 13.41 C ATOM 322 C GLN A 17 1.159 -7.712 -16.395 1.00 61.12 C ATOM 323 O GLN A 17 2.369 -7.926 -16.319 1.00 60.22 O ATOM 324 CB GLN A 17 -0.190 -8.919 -14.669 1.00 30.41 C ATOM 325 CG GLN A 17 0.707 -9.577 -13.633 1.00 1.13 C ATOM 326 CD GLN A 17 1.979 -10.141 -14.235 1.00 51.44 C ATOM 327 OE1 GLN A 17 3.050 -9.544 -14.124 1.00 40.50 O ATOM 328 NE2 GLN A 17 1.868 -11.297 -14.879 1.00 15.14 N ATOM 0 H GLN A 17 -1.721 -7.047 -15.142 1.00 73.44 H new ATOM 0 HA GLN A 17 0.938 -7.118 -14.355 1.00 13.41 H new ATOM 0 HB2 GLN A 17 -1.190 -8.804 -14.251 1.00 30.41 H new ATOM 0 HB3 GLN A 17 -0.279 -9.579 -15.532 1.00 30.41 H new ATOM 0 HG2 GLN A 17 0.965 -8.847 -12.866 1.00 1.13 H new ATOM 0 HG3 GLN A 17 0.157 -10.378 -13.139 1.00 1.13 H new ATOM 0 HE21 GLN A 17 0.961 -11.758 -14.947 1.00 15.14 H new ATOM 0 HE22 GLN A 17 2.690 -11.724 -15.306 1.00 15.14 H new ATOM 337 N ARG A 18 0.514 -7.607 -17.552 1.00 51.03 N ATOM 338 CA ARG A 18 1.206 -7.741 -18.828 1.00 65.31 C ATOM 339 C ARG A 18 2.031 -6.494 -19.133 1.00 71.01 C ATOM 340 O ARG A 18 3.049 -6.565 -19.820 1.00 65.11 O ATOM 341 CB ARG A 18 0.202 -7.989 -19.955 1.00 34.44 C ATOM 342 CG ARG A 18 0.821 -7.953 -21.342 1.00 53.32 C ATOM 343 CD ARG A 18 0.310 -9.092 -22.210 1.00 64.32 C ATOM 344 NE ARG A 18 1.222 -9.393 -23.311 1.00 1.51 N ATOM 345 CZ ARG A 18 1.226 -10.547 -23.968 1.00 53.11 C ATOM 346 NH1 ARG A 18 0.370 -11.504 -23.638 1.00 22.44 N ATOM 347 NH2 ARG A 18 2.086 -10.745 -24.959 1.00 30.13 N ATOM 0 H ARG A 18 -0.487 -7.429 -17.632 1.00 51.03 H new ATOM 0 HA ARG A 18 1.881 -8.594 -18.758 1.00 65.31 H new ATOM 0 HB2 ARG A 18 -0.270 -8.960 -19.802 1.00 34.44 H new ATOM 0 HB3 ARG A 18 -0.587 -7.239 -19.899 1.00 34.44 H new ATOM 0 HG2 ARG A 18 0.592 -7.000 -21.819 1.00 53.32 H new ATOM 0 HG3 ARG A 18 1.906 -8.016 -21.259 1.00 53.32 H new ATOM 0 HD2 ARG A 18 0.176 -9.983 -21.597 1.00 64.32 H new ATOM 0 HD3 ARG A 18 -0.669 -8.831 -22.611 1.00 64.32 H new ATOM 0 HE ARG A 18 1.893 -8.677 -23.590 1.00 1.51 H new ATOM 0 HH11 ARG A 18 -0.294 -11.355 -22.878 1.00 22.44 H new ATOM 0 HH12 ARG A 18 0.375 -12.390 -24.144 1.00 22.44 H new ATOM 0 HH21 ARG A 18 2.745 -10.010 -25.217 1.00 30.13 H new ATOM 0 HH22 ARG A 18 2.088 -11.632 -25.463 1.00 30.13 H new ATOM 361 N GLN A 19 1.582 -5.354 -18.618 1.00 43.10 N ATOM 362 CA GLN A 19 2.278 -4.091 -18.837 1.00 22.32 C ATOM 363 C GLN A 19 3.440 -3.934 -17.861 1.00 61.04 C ATOM 364 O GLN A 19 4.535 -3.526 -18.246 1.00 64.34 O ATOM 365 CB GLN A 19 1.309 -2.918 -18.687 1.00 54.30 C ATOM 366 CG GLN A 19 1.995 -1.561 -18.661 1.00 34.41 C ATOM 367 CD GLN A 19 1.324 -0.551 -19.570 1.00 41.34 C ATOM 368 OE1 GLN A 19 0.439 0.192 -19.146 1.00 13.30 O ATOM 369 NE2 GLN A 19 1.744 -0.517 -20.830 1.00 32.32 N ATOM 0 H GLN A 19 0.740 -5.279 -18.047 1.00 43.10 H new ATOM 0 HA GLN A 19 2.677 -4.096 -19.851 1.00 22.32 H new ATOM 0 HB2 GLN A 19 0.596 -2.939 -19.511 1.00 54.30 H new ATOM 0 HB3 GLN A 19 0.738 -3.045 -17.767 1.00 54.30 H new ATOM 0 HG2 GLN A 19 1.998 -1.179 -17.640 1.00 34.41 H new ATOM 0 HG3 GLN A 19 3.036 -1.679 -18.961 1.00 34.41 H new ATOM 0 HE21 GLN A 19 2.481 -1.151 -21.139 1.00 32.32 H new ATOM 0 HE22 GLN A 19 1.330 0.143 -21.488 1.00 32.32 H new ATOM 378 N ALA A 20 3.193 -4.260 -16.597 1.00 11.21 N ATOM 379 CA ALA A 20 4.219 -4.156 -15.567 1.00 31.22 C ATOM 380 C ALA A 20 4.784 -2.742 -15.495 1.00 40.31 C ATOM 381 O ALA A 20 5.929 -2.540 -15.088 1.00 32.23 O ATOM 382 CB ALA A 20 5.333 -5.159 -15.829 1.00 32.04 C ATOM 0 H ALA A 20 2.291 -4.598 -16.261 1.00 11.21 H new ATOM 0 HA ALA A 20 3.758 -4.384 -14.606 1.00 31.22 H new ATOM 0 HB1 ALA A 20 6.092 -5.070 -15.052 1.00 32.04 H new ATOM 0 HB2 ALA A 20 4.923 -6.169 -15.822 1.00 32.04 H new ATOM 0 HB3 ALA A 20 5.783 -4.957 -16.801 1.00 32.04 H new TER 388 ALA A 20