USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.296 K(o=-0.3,f=-1.1) USER MOD Single : A 12 ASN : amide:sc= 0.0763 X(o=0.076,f=-0.027) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -42:sc= 1.26 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.00097) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.080 -0.069 -0.190 1.00 35.13 N ATOM 2 CA TRP A 1 1.882 -0.106 -1.407 1.00 23.41 C ATOM 3 C TRP A 1 1.536 1.062 -2.323 1.00 43.11 C ATOM 4 O TRP A 1 0.458 1.099 -2.917 1.00 4.15 O ATOM 5 CB TRP A 1 1.667 -1.429 -2.144 1.00 22.42 C ATOM 6 CG TRP A 1 2.933 -2.018 -2.690 1.00 10.14 C ATOM 7 CD1 TRP A 1 3.174 -2.387 -3.982 1.00 24.40 C ATOM 8 CD2 TRP A 1 4.129 -2.306 -1.958 1.00 22.14 C ATOM 9 NE1 TRP A 1 4.449 -2.888 -4.098 1.00 33.04 N ATOM 10 CE2 TRP A 1 5.055 -2.848 -2.870 1.00 65.11 C ATOM 11 CE3 TRP A 1 4.509 -2.157 -0.621 1.00 71.31 C ATOM 12 CZ2 TRP A 1 6.335 -3.242 -2.486 1.00 53.45 C ATOM 13 CZ3 TRP A 1 5.779 -2.549 -0.242 1.00 12.41 C ATOM 14 CH2 TRP A 1 6.680 -3.085 -1.172 1.00 13.34 C ATOM 0 H1 TRP A 1 1.334 -0.874 0.418 1.00 35.13 H new ATOM 0 H2 TRP A 1 1.262 0.820 0.319 1.00 35.13 H new ATOM 0 H3 TRP A 1 0.071 -0.126 -0.437 1.00 35.13 H new ATOM 0 HA TRP A 1 2.931 -0.022 -1.123 1.00 23.41 H new ATOM 0 HB2 TRP A 1 1.206 -2.145 -1.464 1.00 22.42 H new ATOM 0 HB3 TRP A 1 0.966 -1.270 -2.963 1.00 22.42 H new ATOM 0 HD1 TRP A 1 2.467 -2.298 -4.794 1.00 24.40 H new ATOM 0 HE1 TRP A 1 4.874 -3.233 -4.958 1.00 33.04 H new ATOM 0 HE3 TRP A 1 3.823 -1.743 0.103 1.00 71.31 H new ATOM 0 HZ2 TRP A 1 7.030 -3.657 -3.201 1.00 53.45 H new ATOM 0 HZ3 TRP A 1 6.082 -2.440 0.789 1.00 12.41 H new ATOM 0 HH2 TRP A 1 7.666 -3.380 -0.845 1.00 13.34 H new ATOM 25 N TRP A 2 2.456 2.014 -2.434 1.00 22.42 N ATOM 26 CA TRP A 2 2.247 3.184 -3.279 1.00 61.20 C ATOM 27 C TRP A 2 2.799 2.948 -4.681 1.00 12.42 C ATOM 28 O TRP A 2 2.357 3.574 -5.644 1.00 72.05 O ATOM 29 CB TRP A 2 2.911 4.413 -2.656 1.00 55.32 C ATOM 30 CG TRP A 2 3.926 5.057 -3.551 1.00 2.33 C ATOM 31 CD1 TRP A 2 3.745 6.161 -4.335 1.00 24.31 C ATOM 32 CD2 TRP A 2 5.279 4.636 -3.754 1.00 23.43 C ATOM 33 NE1 TRP A 2 4.905 6.450 -5.013 1.00 53.33 N ATOM 34 CE2 TRP A 2 5.861 5.530 -4.673 1.00 52.24 C ATOM 35 CE3 TRP A 2 6.057 3.591 -3.247 1.00 32.02 C ATOM 36 CZ2 TRP A 2 7.182 5.409 -5.096 1.00 20.14 C ATOM 37 CZ3 TRP A 2 7.368 3.472 -3.667 1.00 32.21 C ATOM 38 CH2 TRP A 2 7.920 4.377 -4.583 1.00 61.21 C ATOM 0 H TRP A 2 3.353 1.998 -1.950 1.00 22.42 H new ATOM 0 HA TRP A 2 1.174 3.359 -3.356 1.00 61.20 H new ATOM 0 HB2 TRP A 2 2.143 5.144 -2.405 1.00 55.32 H new ATOM 0 HB3 TRP A 2 3.392 4.123 -1.722 1.00 55.32 H new ATOM 0 HD1 TRP A 2 2.826 6.724 -4.411 1.00 24.31 H new ATOM 0 HE1 TRP A 2 5.033 7.225 -5.664 1.00 53.33 H new ATOM 0 HE3 TRP A 2 5.641 2.889 -2.540 1.00 32.02 H new ATOM 0 HZ2 TRP A 2 7.609 6.104 -5.803 1.00 20.14 H new ATOM 0 HZ3 TRP A 2 7.978 2.668 -3.283 1.00 32.21 H new ATOM 0 HH2 TRP A 2 8.948 4.258 -4.890 1.00 61.21 H new ATOM 49 N TRP A 3 3.765 2.044 -4.787 1.00 63.21 N ATOM 50 CA TRP A 3 4.377 1.726 -6.073 1.00 13.43 C ATOM 51 C TRP A 3 3.589 0.640 -6.797 1.00 1.23 C ATOM 52 O TRP A 3 4.114 -0.037 -7.681 1.00 22.35 O ATOM 53 CB TRP A 3 5.825 1.277 -5.875 1.00 3.15 C ATOM 54 CG TRP A 3 6.776 1.886 -6.860 1.00 2.30 C ATOM 55 CD1 TRP A 3 6.771 3.174 -7.315 1.00 63.24 C ATOM 56 CD2 TRP A 3 7.870 1.232 -7.512 1.00 71.05 C ATOM 57 NE1 TRP A 3 7.796 3.359 -8.212 1.00 0.32 N ATOM 58 CE2 TRP A 3 8.485 2.184 -8.349 1.00 62.53 C ATOM 59 CE3 TRP A 3 8.391 -0.064 -7.470 1.00 35.12 C ATOM 60 CZ2 TRP A 3 9.592 1.877 -9.136 1.00 5.22 C ATOM 61 CZ3 TRP A 3 9.489 -0.367 -8.251 1.00 43.42 C ATOM 62 CH2 TRP A 3 10.081 0.601 -9.075 1.00 23.55 C ATOM 0 H TRP A 3 4.142 1.518 -3.999 1.00 63.21 H new ATOM 0 HA TRP A 3 4.365 2.627 -6.686 1.00 13.43 H new ATOM 0 HB2 TRP A 3 6.143 1.537 -4.865 1.00 3.15 H new ATOM 0 HB3 TRP A 3 5.875 0.191 -5.956 1.00 3.15 H new ATOM 0 HD1 TRP A 3 6.066 3.935 -7.014 1.00 63.24 H new ATOM 0 HE1 TRP A 3 8.009 4.231 -8.697 1.00 0.32 H new ATOM 0 HE3 TRP A 3 7.943 -0.816 -6.838 1.00 35.12 H new ATOM 0 HZ2 TRP A 3 10.049 2.621 -9.772 1.00 5.22 H new ATOM 0 HZ3 TRP A 3 9.899 -1.366 -8.227 1.00 43.42 H new ATOM 0 HH2 TRP A 3 10.940 0.334 -9.673 1.00 23.55 H new ATOM 73 N LYS A 4 2.326 0.479 -6.417 1.00 71.24 N ATOM 74 CA LYS A 4 1.464 -0.524 -7.031 1.00 63.45 C ATOM 75 C LYS A 4 1.377 -0.317 -8.540 1.00 51.31 C ATOM 76 O LYS A 4 1.022 -1.232 -9.283 1.00 33.11 O ATOM 77 CB LYS A 4 0.064 -0.469 -6.416 1.00 61.44 C ATOM 78 CG LYS A 4 -0.651 -1.810 -6.410 1.00 43.44 C ATOM 79 CD LYS A 4 -1.889 -1.777 -5.530 1.00 24.42 C ATOM 80 CE LYS A 4 -1.580 -2.250 -4.117 1.00 74.14 C ATOM 81 NZ LYS A 4 -2.776 -2.846 -3.459 1.00 3.44 N ATOM 0 H LYS A 4 1.876 1.031 -5.686 1.00 71.24 H new ATOM 0 HA LYS A 4 1.899 -1.505 -6.841 1.00 63.45 H new ATOM 0 HB2 LYS A 4 0.140 -0.103 -5.392 1.00 61.44 H new ATOM 0 HB3 LYS A 4 -0.538 0.252 -6.969 1.00 61.44 H new ATOM 0 HG2 LYS A 4 -0.934 -2.077 -7.428 1.00 43.44 H new ATOM 0 HG3 LYS A 4 0.029 -2.584 -6.055 1.00 43.44 H new ATOM 0 HD2 LYS A 4 -2.286 -0.763 -5.497 1.00 24.42 H new ATOM 0 HD3 LYS A 4 -2.663 -2.409 -5.965 1.00 24.42 H new ATOM 0 HE2 LYS A 4 -0.777 -2.987 -4.148 1.00 74.14 H new ATOM 0 HE3 LYS A 4 -1.219 -1.410 -3.523 1.00 74.14 H new ATOM 0 HZ1 LYS A 4 -2.525 -3.156 -2.498 1.00 3.44 H new ATOM 0 HZ2 LYS A 4 -3.534 -2.135 -3.407 1.00 3.44 H new ATOM 0 HZ3 LYS A 4 -3.105 -3.663 -4.012 1.00 3.44 H new ATOM 95 N TYR A 5 1.704 0.891 -8.986 1.00 62.11 N ATOM 96 CA TYR A 5 1.662 1.219 -10.406 1.00 74.43 C ATOM 97 C TYR A 5 2.563 0.284 -11.208 1.00 53.52 C ATOM 98 O TYR A 5 2.330 0.046 -12.393 1.00 34.25 O ATOM 99 CB TYR A 5 2.087 2.671 -10.629 1.00 74.00 C ATOM 100 CG TYR A 5 1.398 3.652 -9.707 1.00 22.43 C ATOM 101 CD1 TYR A 5 0.019 3.626 -9.537 1.00 44.25 C ATOM 102 CD2 TYR A 5 2.127 4.603 -9.004 1.00 20.04 C ATOM 103 CE1 TYR A 5 -0.614 4.521 -8.696 1.00 64.25 C ATOM 104 CE2 TYR A 5 1.503 5.501 -8.159 1.00 74.42 C ATOM 105 CZ TYR A 5 0.132 5.456 -8.009 1.00 62.24 C ATOM 106 OH TYR A 5 -0.494 6.348 -7.170 1.00 35.34 O ATOM 0 H TYR A 5 2.001 1.659 -8.384 1.00 62.11 H new ATOM 0 HA TYR A 5 0.636 1.091 -10.752 1.00 74.43 H new ATOM 0 HB2 TYR A 5 3.165 2.751 -10.490 1.00 74.00 H new ATOM 0 HB3 TYR A 5 1.877 2.948 -11.662 1.00 74.00 H new ATOM 0 HD1 TYR A 5 -0.568 2.894 -10.071 1.00 44.25 H new ATOM 0 HD2 TYR A 5 3.200 4.641 -9.120 1.00 20.04 H new ATOM 0 HE1 TYR A 5 -1.687 4.489 -8.577 1.00 64.25 H new ATOM 0 HE2 TYR A 5 2.085 6.234 -7.619 1.00 74.42 H new ATOM 0 HH TYR A 5 0.174 6.938 -6.762 1.00 35.34 H new ATOM 116 N GLU A 6 3.593 -0.241 -10.552 1.00 74.11 N ATOM 117 CA GLU A 6 4.529 -1.149 -11.203 1.00 64.05 C ATOM 118 C GLU A 6 4.133 -2.603 -10.965 1.00 74.22 C ATOM 119 O GLU A 6 4.745 -3.522 -11.510 1.00 42.22 O ATOM 120 CB GLU A 6 5.950 -0.906 -10.690 1.00 42.02 C ATOM 121 CG GLU A 6 6.271 0.561 -10.458 1.00 72.00 C ATOM 122 CD GLU A 6 6.212 1.380 -11.733 1.00 21.11 C ATOM 123 OE1 GLU A 6 6.147 0.775 -12.823 1.00 74.35 O ATOM 124 OE2 GLU A 6 6.232 2.625 -11.640 1.00 72.15 O ATOM 0 H GLU A 6 3.800 -0.053 -9.571 1.00 74.11 H new ATOM 0 HA GLU A 6 4.498 -0.953 -12.275 1.00 64.05 H new ATOM 0 HB2 GLU A 6 6.088 -1.452 -9.757 1.00 42.02 H new ATOM 0 HB3 GLU A 6 6.661 -1.316 -11.407 1.00 42.02 H new ATOM 0 HG2 GLU A 6 5.568 0.973 -9.733 1.00 72.00 H new ATOM 0 HG3 GLU A 6 7.266 0.647 -10.021 1.00 72.00 H new ATOM 131 N ILE A 7 3.105 -2.803 -10.147 1.00 74.35 N ATOM 132 CA ILE A 7 2.626 -4.145 -9.837 1.00 53.43 C ATOM 133 C ILE A 7 1.360 -4.471 -10.622 1.00 35.33 C ATOM 134 O ILE A 7 1.167 -5.602 -11.070 1.00 64.03 O ATOM 135 CB ILE A 7 2.340 -4.306 -8.333 1.00 21.44 C ATOM 136 CG1 ILE A 7 3.648 -4.494 -7.560 1.00 55.03 C ATOM 137 CG2 ILE A 7 1.405 -5.482 -8.095 1.00 35.34 C ATOM 138 CD1 ILE A 7 4.369 -5.781 -7.896 1.00 55.44 C ATOM 0 H ILE A 7 2.588 -2.054 -9.687 1.00 74.35 H new ATOM 0 HA ILE A 7 3.417 -4.838 -10.124 1.00 53.43 H new ATOM 0 HB ILE A 7 1.853 -3.400 -7.972 1.00 21.44 H new ATOM 0 HG12 ILE A 7 4.308 -3.652 -7.769 1.00 55.03 H new ATOM 0 HG13 ILE A 7 3.435 -4.475 -6.491 1.00 55.03 H new ATOM 0 HG21 ILE A 7 1.212 -5.583 -7.027 1.00 35.34 H new ATOM 0 HG22 ILE A 7 0.465 -5.311 -8.619 1.00 35.34 H new ATOM 0 HG23 ILE A 7 1.867 -6.396 -8.468 1.00 35.34 H new ATOM 0 HD11 ILE A 7 5.287 -5.847 -7.311 1.00 55.44 H new ATOM 0 HD12 ILE A 7 3.727 -6.630 -7.661 1.00 55.44 H new ATOM 0 HD13 ILE A 7 4.614 -5.794 -8.958 1.00 55.44 H new ATOM 150 N THR A 8 0.497 -3.473 -10.786 1.00 3.32 N ATOM 151 CA THR A 8 -0.751 -3.653 -11.517 1.00 3.22 C ATOM 152 C THR A 8 -0.508 -4.328 -12.862 1.00 5.22 C ATOM 153 O THR A 8 -1.395 -4.983 -13.409 1.00 40.04 O ATOM 154 CB THR A 8 -1.463 -2.308 -11.752 1.00 13.44 C ATOM 155 OG1 THR A 8 -2.778 -2.534 -12.273 1.00 45.03 O ATOM 156 CG2 THR A 8 -0.672 -1.437 -12.716 1.00 72.34 C ATOM 0 H THR A 8 0.640 -2.531 -10.422 1.00 3.32 H new ATOM 0 HA THR A 8 -1.388 -4.290 -10.903 1.00 3.22 H new ATOM 0 HB THR A 8 -1.536 -1.789 -10.796 1.00 13.44 H new ATOM 0 HG1 THR A 8 -3.225 -1.674 -12.418 1.00 45.03 H new ATOM 0 HG21 THR A 8 -1.195 -0.493 -12.866 1.00 72.34 H new ATOM 0 HG22 THR A 8 0.317 -1.242 -12.302 1.00 72.34 H new ATOM 0 HG23 THR A 8 -0.571 -1.951 -13.672 1.00 72.34 H new ATOM 164 N THR A 9 0.701 -4.165 -13.391 1.00 3.23 N ATOM 165 CA THR A 9 1.061 -4.758 -14.672 1.00 61.14 C ATOM 166 C THR A 9 0.874 -6.271 -14.650 1.00 2.22 C ATOM 167 O THR A 9 0.236 -6.840 -15.536 1.00 14.24 O ATOM 168 CB THR A 9 2.520 -4.438 -15.050 1.00 13.01 C ATOM 169 OG1 THR A 9 2.951 -5.297 -16.112 1.00 13.52 O ATOM 170 CG2 THR A 9 3.439 -4.607 -13.850 1.00 11.04 C ATOM 0 H THR A 9 1.447 -3.627 -12.951 1.00 3.23 H new ATOM 0 HA THR A 9 0.396 -4.323 -15.419 1.00 61.14 H new ATOM 0 HB THR A 9 2.567 -3.400 -15.381 1.00 13.01 H new ATOM 0 HG1 THR A 9 3.879 -5.086 -16.347 1.00 13.52 H new ATOM 0 HG21 THR A 9 4.464 -4.376 -14.141 1.00 11.04 H new ATOM 0 HG22 THR A 9 3.126 -3.931 -13.054 1.00 11.04 H new ATOM 0 HG23 THR A 9 3.387 -5.636 -13.494 1.00 11.04 H new ATOM 178 N ILE A 10 1.434 -6.916 -13.632 1.00 61.23 N ATOM 179 CA ILE A 10 1.327 -8.363 -13.494 1.00 71.34 C ATOM 180 C ILE A 10 0.189 -8.743 -12.553 1.00 22.04 C ATOM 181 O ILE A 10 -0.331 -9.858 -12.607 1.00 63.05 O ATOM 182 CB ILE A 10 2.638 -8.978 -12.971 1.00 5.32 C ATOM 183 CG1 ILE A 10 2.766 -8.753 -11.463 1.00 31.14 C ATOM 184 CG2 ILE A 10 3.832 -8.382 -13.703 1.00 73.21 C ATOM 185 CD1 ILE A 10 3.306 -7.388 -11.099 1.00 0.15 C ATOM 0 H ILE A 10 1.966 -6.460 -12.891 1.00 61.23 H new ATOM 0 HA ILE A 10 1.121 -8.760 -14.488 1.00 71.34 H new ATOM 0 HB ILE A 10 2.619 -10.051 -13.160 1.00 5.32 H new ATOM 0 HG12 ILE A 10 1.788 -8.883 -11.000 1.00 31.14 H new ATOM 0 HG13 ILE A 10 3.421 -9.517 -11.044 1.00 31.14 H new ATOM 0 HG21 ILE A 10 4.751 -8.827 -13.322 1.00 73.21 H new ATOM 0 HG22 ILE A 10 3.744 -8.588 -14.770 1.00 73.21 H new ATOM 0 HG23 ILE A 10 3.857 -7.304 -13.542 1.00 73.21 H new ATOM 0 HD11 ILE A 10 3.370 -7.299 -10.014 1.00 0.15 H new ATOM 0 HD12 ILE A 10 4.298 -7.262 -11.532 1.00 0.15 H new ATOM 0 HD13 ILE A 10 2.640 -6.618 -11.488 1.00 0.15 H new ATOM 197 N HIS A 11 -0.194 -7.808 -11.690 1.00 15.34 N ATOM 198 CA HIS A 11 -1.273 -8.043 -10.736 1.00 72.15 C ATOM 199 C HIS A 11 -2.547 -8.479 -11.454 1.00 50.34 C ATOM 200 O HIS A 11 -3.442 -9.066 -10.849 1.00 31.42 O ATOM 201 CB HIS A 11 -1.542 -6.781 -9.916 1.00 72.04 C ATOM 202 CG HIS A 11 -2.561 -6.975 -8.836 1.00 11.41 C ATOM 203 ND1 HIS A 11 -2.834 -8.202 -8.270 1.00 71.11 N ATOM 204 CD2 HIS A 11 -3.374 -6.087 -8.216 1.00 60.33 C ATOM 205 CE1 HIS A 11 -3.772 -8.062 -7.350 1.00 40.34 C ATOM 206 NE2 HIS A 11 -4.117 -6.788 -7.298 1.00 5.33 N ATOM 0 H HIS A 11 0.226 -6.880 -11.631 1.00 15.34 H new ATOM 0 HA HIS A 11 -0.963 -8.844 -10.064 1.00 72.15 H new ATOM 0 HB2 HIS A 11 -0.608 -6.444 -9.467 1.00 72.04 H new ATOM 0 HB3 HIS A 11 -1.879 -5.988 -10.584 1.00 72.04 H new ATOM 0 HD2 HIS A 11 -3.428 -5.026 -8.408 1.00 60.33 H new ATOM 0 HE1 HIS A 11 -4.186 -8.854 -6.744 1.00 40.34 H new ATOM 0 HE2 HIS A 11 -4.821 -6.389 -6.677 1.00 5.33 H new ATOM 214 N ASN A 12 -2.621 -8.185 -12.749 1.00 20.34 N ATOM 215 CA ASN A 12 -3.786 -8.546 -13.549 1.00 1.43 C ATOM 216 C ASN A 12 -3.776 -10.034 -13.885 1.00 43.31 C ATOM 217 O ASN A 12 -4.799 -10.602 -14.268 1.00 53.11 O ATOM 218 CB ASN A 12 -3.821 -7.720 -14.837 1.00 31.34 C ATOM 219 CG ASN A 12 -4.541 -6.398 -14.656 1.00 75.15 C ATOM 220 OD1 ASN A 12 -5.523 -6.114 -15.344 1.00 24.41 O ATOM 221 ND2 ASN A 12 -4.056 -5.582 -13.729 1.00 1.44 N ATOM 0 H ASN A 12 -1.889 -7.698 -13.266 1.00 20.34 H new ATOM 0 HA ASN A 12 -4.679 -8.331 -12.963 1.00 1.43 H new ATOM 0 HB2 ASN A 12 -2.801 -7.532 -15.173 1.00 31.34 H new ATOM 0 HB3 ASN A 12 -4.314 -8.295 -15.621 1.00 31.34 H new ATOM 0 HD21 ASN A 12 -4.499 -4.678 -13.563 1.00 1.44 H new ATOM 0 HD22 ASN A 12 -3.240 -5.858 -13.182 1.00 1.44 H new ATOM 228 N LEU A 13 -2.613 -10.660 -13.739 1.00 11.50 N ATOM 229 CA LEU A 13 -2.469 -12.082 -14.026 1.00 62.44 C ATOM 230 C LEU A 13 -2.013 -12.845 -12.787 1.00 3.14 C ATOM 231 O LEU A 13 -2.163 -14.064 -12.704 1.00 73.13 O ATOM 232 CB LEU A 13 -1.470 -12.294 -15.165 1.00 42.04 C ATOM 233 CG LEU A 13 0.009 -12.212 -14.785 1.00 51.22 C ATOM 234 CD1 LEU A 13 0.642 -13.595 -14.800 1.00 54.43 C ATOM 235 CD2 LEU A 13 0.750 -11.274 -15.726 1.00 43.35 C ATOM 0 H LEU A 13 -1.757 -10.205 -13.424 1.00 11.50 H new ATOM 0 HA LEU A 13 -3.443 -12.466 -14.328 1.00 62.44 H new ATOM 0 HB2 LEU A 13 -1.657 -13.272 -15.608 1.00 42.04 H new ATOM 0 HB3 LEU A 13 -1.668 -11.551 -15.938 1.00 42.04 H new ATOM 0 HG LEU A 13 0.083 -11.813 -13.774 1.00 51.22 H new ATOM 0 HD11 LEU A 13 1.694 -13.516 -14.527 1.00 54.43 H new ATOM 0 HD12 LEU A 13 0.129 -14.238 -14.085 1.00 54.43 H new ATOM 0 HD13 LEU A 13 0.557 -14.023 -15.799 1.00 54.43 H new ATOM 0 HD21 LEU A 13 1.801 -11.228 -15.441 1.00 43.35 H new ATOM 0 HD22 LEU A 13 0.667 -11.644 -16.748 1.00 43.35 H new ATOM 0 HD23 LEU A 13 0.313 -10.277 -15.665 1.00 43.35 H new ATOM 247 N PHE A 14 -1.456 -12.118 -11.823 1.00 33.41 N ATOM 248 CA PHE A 14 -0.979 -12.726 -10.586 1.00 52.00 C ATOM 249 C PHE A 14 -2.145 -13.058 -9.659 1.00 25.43 C ATOM 250 O PHE A 14 -2.054 -13.965 -8.831 1.00 60.42 O ATOM 251 CB PHE A 14 0.000 -11.788 -9.877 1.00 21.30 C ATOM 252 CG PHE A 14 1.426 -12.257 -9.933 1.00 40.12 C ATOM 253 CD1 PHE A 14 1.906 -13.169 -9.008 1.00 22.34 C ATOM 254 CD2 PHE A 14 2.286 -11.785 -10.912 1.00 20.51 C ATOM 255 CE1 PHE A 14 3.218 -13.601 -9.057 1.00 21.43 C ATOM 256 CE2 PHE A 14 3.599 -12.214 -10.966 1.00 71.33 C ATOM 257 CZ PHE A 14 4.065 -13.124 -10.038 1.00 21.41 C ATOM 0 H PHE A 14 -1.324 -11.108 -11.875 1.00 33.41 H new ATOM 0 HA PHE A 14 -0.464 -13.653 -10.840 1.00 52.00 H new ATOM 0 HB2 PHE A 14 -0.067 -10.798 -10.328 1.00 21.30 H new ATOM 0 HB3 PHE A 14 -0.299 -11.684 -8.834 1.00 21.30 H new ATOM 0 HD1 PHE A 14 1.248 -13.547 -8.240 1.00 22.34 H new ATOM 0 HD2 PHE A 14 1.926 -11.074 -11.641 1.00 20.51 H new ATOM 0 HE1 PHE A 14 3.581 -14.311 -8.329 1.00 21.43 H new ATOM 0 HE2 PHE A 14 4.260 -11.838 -11.733 1.00 71.33 H new ATOM 0 HZ PHE A 14 5.090 -13.462 -10.079 1.00 21.41 H new ATOM 267 N ARG A 15 -3.238 -12.317 -9.803 1.00 70.02 N ATOM 268 CA ARG A 15 -4.421 -12.531 -8.978 1.00 63.01 C ATOM 269 C ARG A 15 -4.905 -13.974 -9.086 1.00 52.11 C ATOM 270 O ARG A 15 -5.518 -14.506 -8.160 1.00 5.01 O ATOM 271 CB ARG A 15 -5.539 -11.574 -9.394 1.00 51.22 C ATOM 272 CG ARG A 15 -6.077 -11.837 -10.791 1.00 53.42 C ATOM 273 CD ARG A 15 -7.406 -12.576 -10.746 1.00 44.35 C ATOM 274 NE ARG A 15 -8.531 -11.697 -11.053 1.00 73.32 N ATOM 275 CZ ARG A 15 -9.801 -12.038 -10.865 1.00 55.32 C ATOM 276 NH1 ARG A 15 -10.106 -13.231 -10.374 1.00 2.13 N ATOM 277 NH2 ARG A 15 -10.770 -11.183 -11.168 1.00 74.35 N ATOM 0 H ARG A 15 -3.329 -11.563 -10.483 1.00 70.02 H new ATOM 0 HA ARG A 15 -4.151 -12.333 -7.941 1.00 63.01 H new ATOM 0 HB2 ARG A 15 -6.357 -11.652 -8.678 1.00 51.22 H new ATOM 0 HB3 ARG A 15 -5.167 -10.551 -9.344 1.00 51.22 H new ATOM 0 HG2 ARG A 15 -6.203 -10.891 -11.318 1.00 53.42 H new ATOM 0 HG3 ARG A 15 -5.353 -12.423 -11.357 1.00 53.42 H new ATOM 0 HD2 ARG A 15 -7.386 -13.401 -11.458 1.00 44.35 H new ATOM 0 HD3 ARG A 15 -7.545 -13.011 -9.757 1.00 44.35 H new ATOM 0 HE ARG A 15 -8.331 -10.771 -11.432 1.00 73.32 H new ATOM 0 HH11 ARG A 15 -9.364 -13.891 -10.139 1.00 2.13 H new ATOM 0 HH12 ARG A 15 -11.082 -13.489 -10.231 1.00 2.13 H new ATOM 0 HH21 ARG A 15 -10.540 -10.264 -11.545 1.00 74.35 H new ATOM 0 HH22 ARG A 15 -11.745 -11.445 -11.024 1.00 74.35 H new ATOM 291 N LYS A 16 -4.627 -14.602 -10.223 1.00 73.24 N ATOM 292 CA LYS A 16 -5.033 -15.984 -10.454 1.00 12.40 C ATOM 293 C LYS A 16 -4.266 -16.936 -9.542 1.00 0.50 C ATOM 294 O LYS A 16 -4.743 -18.025 -9.222 1.00 73.24 O ATOM 295 CB LYS A 16 -4.804 -16.367 -11.918 1.00 3.33 C ATOM 296 CG LYS A 16 -5.520 -15.460 -12.903 1.00 44.53 C ATOM 297 CD LYS A 16 -4.691 -15.233 -14.157 1.00 24.35 C ATOM 298 CE LYS A 16 -5.206 -16.063 -15.323 1.00 2.42 C ATOM 299 NZ LYS A 16 -4.583 -15.654 -16.612 1.00 41.41 N ATOM 0 H LYS A 16 -4.122 -14.176 -11.000 1.00 73.24 H new ATOM 0 HA LYS A 16 -6.096 -16.067 -10.225 1.00 12.40 H new ATOM 0 HB2 LYS A 16 -3.735 -16.345 -12.128 1.00 3.33 H new ATOM 0 HB3 LYS A 16 -5.138 -17.393 -12.073 1.00 3.33 H new ATOM 0 HG2 LYS A 16 -6.479 -15.901 -13.175 1.00 44.53 H new ATOM 0 HG3 LYS A 16 -5.733 -14.502 -12.428 1.00 44.53 H new ATOM 0 HD2 LYS A 16 -4.714 -14.176 -14.423 1.00 24.35 H new ATOM 0 HD3 LYS A 16 -3.650 -15.489 -13.958 1.00 24.35 H new ATOM 0 HE2 LYS A 16 -4.999 -17.117 -15.138 1.00 2.42 H new ATOM 0 HE3 LYS A 16 -6.289 -15.958 -15.393 1.00 2.42 H new ATOM 0 HZ1 LYS A 16 -4.960 -16.243 -17.382 1.00 41.41 H new ATOM 0 HZ2 LYS A 16 -4.801 -14.655 -16.802 1.00 41.41 H new ATOM 0 HZ3 LYS A 16 -3.552 -15.778 -16.554 1.00 41.41 H new ATOM 313 N LEU A 17 -3.076 -16.517 -9.125 1.00 31.42 N ATOM 314 CA LEU A 17 -2.243 -17.333 -8.248 1.00 0.45 C ATOM 315 C LEU A 17 -2.537 -17.030 -6.782 1.00 35.53 C ATOM 316 O LEU A 17 -2.464 -17.914 -5.927 1.00 32.10 O ATOM 317 CB LEU A 17 -0.763 -17.086 -8.543 1.00 64.05 C ATOM 318 CG LEU A 17 0.232 -17.912 -7.726 1.00 52.43 C ATOM 319 CD1 LEU A 17 0.760 -19.077 -8.548 1.00 63.00 C ATOM 320 CD2 LEU A 17 1.378 -17.037 -7.239 1.00 51.14 C ATOM 0 H LEU A 17 -2.667 -15.618 -9.380 1.00 31.42 H new ATOM 0 HA LEU A 17 -2.476 -18.381 -8.438 1.00 0.45 H new ATOM 0 HB2 LEU A 17 -0.586 -17.283 -9.600 1.00 64.05 H new ATOM 0 HB3 LEU A 17 -0.551 -16.030 -8.376 1.00 64.05 H new ATOM 0 HG LEU A 17 -0.287 -18.314 -6.856 1.00 52.43 H new ATOM 0 HD11 LEU A 17 1.466 -19.653 -7.951 1.00 63.00 H new ATOM 0 HD12 LEU A 17 -0.070 -19.717 -8.846 1.00 63.00 H new ATOM 0 HD13 LEU A 17 1.263 -18.697 -9.437 1.00 63.00 H new ATOM 0 HD21 LEU A 17 2.076 -17.641 -6.660 1.00 51.14 H new ATOM 0 HD22 LEU A 17 1.896 -16.605 -8.096 1.00 51.14 H new ATOM 0 HD23 LEU A 17 0.984 -16.237 -6.612 1.00 51.14 H new ATOM 332 N THR A 18 -2.873 -15.776 -6.497 1.00 52.11 N ATOM 333 CA THR A 18 -3.180 -15.357 -5.135 1.00 71.04 C ATOM 334 C THR A 18 -4.296 -16.206 -4.537 1.00 61.02 C ATOM 335 O THR A 18 -4.275 -16.530 -3.349 1.00 44.32 O ATOM 336 CB THR A 18 -3.595 -13.874 -5.084 1.00 24.43 C ATOM 337 OG1 THR A 18 -4.824 -13.684 -5.793 1.00 31.41 O ATOM 338 CG2 THR A 18 -2.514 -12.989 -5.686 1.00 30.02 C ATOM 0 H THR A 18 -2.939 -15.032 -7.192 1.00 52.11 H new ATOM 0 HA THR A 18 -2.271 -15.493 -4.550 1.00 71.04 H new ATOM 0 HB THR A 18 -3.732 -13.594 -4.040 1.00 24.43 H new ATOM 0 HG1 THR A 18 -4.804 -14.199 -6.626 1.00 31.41 H new ATOM 0 HG21 THR A 18 -2.829 -11.947 -5.639 1.00 30.02 H new ATOM 0 HG22 THR A 18 -1.588 -13.114 -5.125 1.00 30.02 H new ATOM 0 HG23 THR A 18 -2.350 -13.272 -6.726 1.00 30.02 H new ATOM 346 N HIS A 19 -5.270 -16.565 -5.367 1.00 51.13 N ATOM 347 CA HIS A 19 -6.395 -17.379 -4.920 1.00 0.53 C ATOM 348 C HIS A 19 -5.922 -18.754 -4.460 1.00 65.22 C ATOM 349 O HIS A 19 -6.624 -19.449 -3.726 1.00 24.51 O ATOM 350 CB HIS A 19 -7.422 -17.528 -6.043 1.00 21.45 C ATOM 351 CG HIS A 19 -8.783 -17.927 -5.560 1.00 42.33 C ATOM 352 ND1 HIS A 19 -9.348 -19.154 -5.833 1.00 75.31 N ATOM 353 CD2 HIS A 19 -9.691 -17.252 -4.817 1.00 71.32 C ATOM 354 CE1 HIS A 19 -10.547 -19.217 -5.280 1.00 64.13 C ATOM 355 NE2 HIS A 19 -10.778 -18.076 -4.657 1.00 54.33 N ATOM 0 H HIS A 19 -5.303 -16.305 -6.353 1.00 51.13 H new ATOM 0 HA HIS A 19 -6.863 -16.875 -4.075 1.00 0.53 H new ATOM 0 HB2 HIS A 19 -7.499 -16.584 -6.582 1.00 21.45 H new ATOM 0 HB3 HIS A 19 -7.065 -18.273 -6.754 1.00 21.45 H new ATOM 0 HD2 HIS A 19 -9.581 -16.252 -4.424 1.00 71.32 H new ATOM 0 HE1 HIS A 19 -11.222 -20.058 -5.329 1.00 64.13 H new ATOM 0 HE2 HIS A 19 -11.626 -17.844 -4.140 1.00 54.33 H new ATOM 363 N ARG A 20 -4.728 -19.141 -4.898 1.00 43.51 N ATOM 364 CA ARG A 20 -4.162 -20.434 -4.533 1.00 41.32 C ATOM 365 C ARG A 20 -3.019 -20.265 -3.536 1.00 33.30 C ATOM 366 O ARG A 20 -2.602 -21.225 -2.886 1.00 10.33 O ATOM 367 CB ARG A 20 -3.661 -21.165 -5.780 1.00 72.20 C ATOM 368 CG ARG A 20 -4.771 -21.566 -6.738 1.00 11.10 C ATOM 369 CD ARG A 20 -4.452 -21.150 -8.165 1.00 51.05 C ATOM 370 NE ARG A 20 -4.899 -22.144 -9.138 1.00 12.41 N ATOM 371 CZ ARG A 20 -6.154 -22.244 -9.562 1.00 40.44 C ATOM 372 NH1 ARG A 20 -7.081 -21.415 -9.103 1.00 1.34 N ATOM 373 NH2 ARG A 20 -6.483 -23.174 -10.449 1.00 74.12 N ATOM 0 H ARG A 20 -4.134 -18.577 -5.506 1.00 43.51 H new ATOM 0 HA ARG A 20 -4.947 -21.027 -4.063 1.00 41.32 H new ATOM 0 HB2 ARG A 20 -2.952 -20.525 -6.306 1.00 72.20 H new ATOM 0 HB3 ARG A 20 -3.117 -22.058 -5.473 1.00 72.20 H new ATOM 0 HG2 ARG A 20 -4.917 -22.645 -6.696 1.00 11.10 H new ATOM 0 HG3 ARG A 20 -5.708 -21.106 -6.424 1.00 11.10 H new ATOM 0 HD2 ARG A 20 -4.929 -20.193 -8.379 1.00 51.05 H new ATOM 0 HD3 ARG A 20 -3.377 -21.000 -8.267 1.00 51.05 H new ATOM 0 HE ARG A 20 -4.210 -22.797 -9.512 1.00 12.41 H new ATOM 0 HH11 ARG A 20 -6.832 -20.698 -8.422 1.00 1.34 H new ATOM 0 HH12 ARG A 20 -8.044 -21.495 -9.431 1.00 1.34 H new ATOM 0 HH21 ARG A 20 -5.772 -23.813 -10.806 1.00 74.12 H new ATOM 0 HH22 ARG A 20 -7.447 -23.250 -10.774 1.00 74.12 H new ATOM 387 N LEU A 21 -2.517 -19.041 -3.421 1.00 12.11 N ATOM 388 CA LEU A 21 -1.422 -18.746 -2.503 1.00 71.22 C ATOM 389 C LEU A 21 -1.955 -18.331 -1.135 1.00 64.04 C ATOM 390 O LEU A 21 -1.354 -18.636 -0.105 1.00 4.50 O ATOM 391 CB LEU A 21 -0.535 -17.639 -3.075 1.00 71.13 C ATOM 392 CG LEU A 21 0.205 -16.777 -2.053 1.00 5.44 C ATOM 393 CD1 LEU A 21 1.131 -17.633 -1.203 1.00 5.21 C ATOM 394 CD2 LEU A 21 0.987 -15.674 -2.751 1.00 45.15 C ATOM 0 H LEU A 21 -2.850 -18.236 -3.952 1.00 12.11 H new ATOM 0 HA LEU A 21 -0.828 -19.652 -2.381 1.00 71.22 H new ATOM 0 HB2 LEU A 21 0.201 -18.096 -3.736 1.00 71.13 H new ATOM 0 HB3 LEU A 21 -1.154 -16.986 -3.690 1.00 71.13 H new ATOM 0 HG LEU A 21 -0.532 -16.313 -1.397 1.00 5.44 H new ATOM 0 HD11 LEU A 21 1.649 -17.002 -0.481 1.00 5.21 H new ATOM 0 HD12 LEU A 21 0.547 -18.386 -0.673 1.00 5.21 H new ATOM 0 HD13 LEU A 21 1.862 -18.126 -1.844 1.00 5.21 H new ATOM 0 HD21 LEU A 21 1.507 -15.070 -2.007 1.00 45.15 H new ATOM 0 HD22 LEU A 21 1.714 -16.118 -3.431 1.00 45.15 H new ATOM 0 HD23 LEU A 21 0.301 -15.042 -3.315 1.00 45.15 H new ATOM 406 N PHE A 22 -3.087 -17.636 -1.133 1.00 52.23 N ATOM 407 CA PHE A 22 -3.702 -17.180 0.108 1.00 40.21 C ATOM 408 C PHE A 22 -4.495 -18.304 0.767 1.00 33.31 C ATOM 409 O PHE A 22 -4.671 -18.323 1.985 1.00 11.24 O ATOM 410 CB PHE A 22 -4.618 -15.984 -0.161 1.00 61.01 C ATOM 411 CG PHE A 22 -3.901 -14.664 -0.147 1.00 24.42 C ATOM 412 CD1 PHE A 22 -3.706 -13.980 1.042 1.00 45.21 C ATOM 413 CD2 PHE A 22 -3.421 -14.109 -1.322 1.00 11.20 C ATOM 414 CE1 PHE A 22 -3.047 -12.765 1.058 1.00 64.14 C ATOM 415 CE2 PHE A 22 -2.761 -12.894 -1.313 1.00 21.55 C ATOM 416 CZ PHE A 22 -2.573 -12.222 -0.121 1.00 24.32 C ATOM 0 H PHE A 22 -3.597 -17.376 -1.977 1.00 52.23 H new ATOM 0 HA PHE A 22 -2.906 -16.874 0.787 1.00 40.21 H new ATOM 0 HB2 PHE A 22 -5.100 -16.116 -1.130 1.00 61.01 H new ATOM 0 HB3 PHE A 22 -5.409 -15.967 0.589 1.00 61.01 H new ATOM 0 HD1 PHE A 22 -4.073 -14.401 1.967 1.00 45.21 H new ATOM 0 HD2 PHE A 22 -3.564 -14.632 -2.256 1.00 11.20 H new ATOM 0 HE1 PHE A 22 -2.903 -12.241 1.991 1.00 64.14 H new ATOM 0 HE2 PHE A 22 -2.393 -12.471 -2.236 1.00 21.55 H new ATOM 0 HZ PHE A 22 -2.056 -11.274 -0.110 1.00 24.32 H new ATOM 426 N ARG A 23 -4.972 -19.240 -0.047 1.00 54.14 N ATOM 427 CA ARG A 23 -5.749 -20.367 0.455 1.00 25.04 C ATOM 428 C ARG A 23 -4.833 -21.511 0.881 1.00 2.24 C ATOM 429 O ARG A 23 -5.136 -22.244 1.823 1.00 42.11 O ATOM 430 CB ARG A 23 -6.729 -20.855 -0.613 1.00 31.25 C ATOM 431 CG ARG A 23 -8.120 -20.256 -0.482 1.00 21.33 C ATOM 432 CD ARG A 23 -8.754 -20.019 -1.843 1.00 54.42 C ATOM 433 NE ARG A 23 -10.190 -20.284 -1.832 1.00 34.13 N ATOM 434 CZ ARG A 23 -10.712 -21.502 -1.733 1.00 1.21 C ATOM 435 NH1 ARG A 23 -9.919 -22.560 -1.637 1.00 71.31 N ATOM 436 NH2 ARG A 23 -12.029 -21.663 -1.729 1.00 50.42 N ATOM 0 H ARG A 23 -4.834 -19.240 -1.058 1.00 54.14 H new ATOM 0 HA ARG A 23 -6.311 -20.030 1.326 1.00 25.04 H new ATOM 0 HB2 ARG A 23 -6.330 -20.613 -1.598 1.00 31.25 H new ATOM 0 HB3 ARG A 23 -6.803 -21.941 -0.557 1.00 31.25 H new ATOM 0 HG2 ARG A 23 -8.752 -20.924 0.104 1.00 21.33 H new ATOM 0 HG3 ARG A 23 -8.062 -19.314 0.063 1.00 21.33 H new ATOM 0 HD2 ARG A 23 -8.578 -18.988 -2.150 1.00 54.42 H new ATOM 0 HD3 ARG A 23 -8.273 -20.659 -2.583 1.00 54.42 H new ATOM 0 HE ARG A 23 -10.827 -19.491 -1.904 1.00 34.13 H new ATOM 0 HH11 ARG A 23 -8.906 -22.440 -1.639 1.00 71.31 H new ATOM 0 HH12 ARG A 23 -10.322 -23.494 -1.561 1.00 71.31 H new ATOM 0 HH21 ARG A 23 -12.642 -20.851 -1.802 1.00 50.42 H new ATOM 0 HH22 ARG A 23 -12.428 -22.599 -1.653 1.00 50.42 H new ATOM 450 N ARG A 24 -3.713 -21.657 0.181 1.00 24.25 N ATOM 451 CA ARG A 24 -2.754 -22.712 0.486 1.00 62.40 C ATOM 452 C ARG A 24 -2.043 -22.436 1.808 1.00 70.43 C ATOM 453 O ARG A 24 -1.737 -21.289 2.131 1.00 1.41 O ATOM 454 CB ARG A 24 -1.727 -22.839 -0.641 1.00 0.41 C ATOM 455 CG ARG A 24 -0.553 -23.741 -0.297 1.00 73.12 C ATOM 456 CD ARG A 24 0.729 -22.944 -0.120 1.00 44.41 C ATOM 457 NE ARG A 24 1.654 -23.140 -1.233 1.00 51.45 N ATOM 458 CZ ARG A 24 2.944 -22.829 -1.181 1.00 3.14 C ATOM 459 NH1 ARG A 24 3.460 -22.311 -0.075 1.00 1.25 N ATOM 460 NH2 ARG A 24 3.722 -23.037 -2.236 1.00 12.24 N ATOM 0 H ARG A 24 -3.447 -21.058 -0.601 1.00 24.25 H new ATOM 0 HA ARG A 24 -3.301 -23.650 0.577 1.00 62.40 H new ATOM 0 HB2 ARG A 24 -2.223 -23.226 -1.531 1.00 0.41 H new ATOM 0 HB3 ARG A 24 -1.351 -21.847 -0.892 1.00 0.41 H new ATOM 0 HG2 ARG A 24 -0.771 -24.290 0.619 1.00 73.12 H new ATOM 0 HG3 ARG A 24 -0.417 -24.480 -1.087 1.00 73.12 H new ATOM 0 HD2 ARG A 24 0.488 -21.885 -0.031 1.00 44.41 H new ATOM 0 HD3 ARG A 24 1.214 -23.239 0.810 1.00 44.41 H new ATOM 0 HE ARG A 24 1.289 -23.538 -2.098 1.00 51.45 H new ATOM 0 HH11 ARG A 24 2.866 -22.151 0.738 1.00 1.25 H new ATOM 0 HH12 ARG A 24 4.451 -22.073 -0.038 1.00 1.25 H new ATOM 0 HH21 ARG A 24 3.329 -23.436 -3.088 1.00 12.24 H new ATOM 0 HH22 ARG A 24 4.713 -22.798 -2.194 1.00 12.24 H new