USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 226 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 13 THR OG1 : rot 143:sc= 1.03 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.104 K(o=1.1,f=-4) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 140:sc= -0.945 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.598 USER MOD Single : A 23 TYR OH : rot -114:sc= 0.324 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.59 K(o=-1.6,f=-12!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.334 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.443 F(o=-1.1,f=-0.44) USER MOD Single : A 32 SER OG : rot -176:sc= -0.423 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.21 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.853 -0.122 -2.180 1.00 11.11 N ATOM 9 CA SER A 11 4.284 -0.311 -1.972 1.00 72.13 C ATOM 10 C SER A 11 4.989 -0.611 -3.292 1.00 1.34 C ATOM 11 O SER A 11 6.109 -1.121 -3.307 1.00 44.20 O ATOM 12 CB SER A 11 4.531 -1.448 -0.979 1.00 74.53 C ATOM 13 OG SER A 11 5.149 -0.969 0.202 1.00 43.20 O ATOM 0 HA SER A 11 4.692 0.613 -1.563 1.00 72.13 H new ATOM 0 HB2 SER A 11 3.585 -1.928 -0.729 1.00 74.53 H new ATOM 0 HB3 SER A 11 5.162 -2.208 -1.441 1.00 74.53 H new ATOM 0 HG SER A 11 5.294 -1.715 0.821 1.00 43.20 H new ATOM 19 N TRP A 12 4.325 -0.290 -4.396 1.00 30.10 N ATOM 20 CA TRP A 12 4.887 -0.525 -5.721 1.00 44.42 C ATOM 21 C TRP A 12 5.820 0.611 -6.125 1.00 45.53 C ATOM 22 O TRP A 12 5.883 1.645 -5.458 1.00 70.13 O ATOM 23 CB TRP A 12 3.769 -0.674 -6.753 1.00 54.04 C ATOM 24 CG TRP A 12 2.868 -1.842 -6.488 1.00 61.45 C ATOM 25 CD1 TRP A 12 2.007 -1.992 -5.439 1.00 52.12 C ATOM 26 CD2 TRP A 12 2.742 -3.025 -7.285 1.00 71.14 C ATOM 27 NE1 TRP A 12 1.353 -3.196 -5.536 1.00 32.51 N ATOM 28 CE2 TRP A 12 1.785 -3.849 -6.660 1.00 43.41 C ATOM 29 CE3 TRP A 12 3.342 -3.468 -8.467 1.00 41.32 C ATOM 30 CZ2 TRP A 12 1.418 -5.088 -7.178 1.00 3.03 C ATOM 31 CZ3 TRP A 12 2.977 -4.698 -8.979 1.00 60.14 C ATOM 32 CH2 TRP A 12 2.022 -5.496 -8.336 1.00 20.41 C ATOM 0 H TRP A 12 3.397 0.134 -4.400 1.00 30.10 H new ATOM 0 HA TRP A 12 5.464 -1.449 -5.685 1.00 44.42 H new ATOM 0 HB2 TRP A 12 3.174 0.239 -6.768 1.00 54.04 H new ATOM 0 HB3 TRP A 12 4.211 -0.782 -7.744 1.00 54.04 H new ATOM 0 HD1 TRP A 12 1.862 -1.270 -4.649 1.00 52.12 H new ATOM 0 HE1 TRP A 12 0.658 -3.547 -4.877 1.00 32.51 H new ATOM 0 HE3 TRP A 12 4.078 -2.859 -8.971 1.00 41.32 H new ATOM 0 HZ2 TRP A 12 0.683 -5.705 -6.683 1.00 3.03 H new ATOM 0 HZ3 TRP A 12 3.436 -5.051 -9.891 1.00 60.14 H new ATOM 0 HH2 TRP A 12 1.757 -6.452 -8.763 1.00 20.41 H new ATOM 43 N THR A 13 6.545 0.415 -7.222 1.00 63.43 N ATOM 44 CA THR A 13 7.476 1.422 -7.715 1.00 11.54 C ATOM 45 C THR A 13 7.367 1.579 -9.227 1.00 10.51 C ATOM 46 O THR A 13 7.614 0.636 -9.977 1.00 21.21 O ATOM 47 CB THR A 13 8.930 1.070 -7.350 1.00 24.01 C ATOM 48 OG1 THR A 13 9.245 -0.249 -7.810 1.00 71.01 O ATOM 49 CG2 THR A 13 9.147 1.153 -5.846 1.00 54.14 C ATOM 0 H THR A 13 6.505 -0.434 -7.787 1.00 63.43 H new ATOM 0 HA THR A 13 7.207 2.363 -7.235 1.00 11.54 H new ATOM 0 HB THR A 13 9.587 1.791 -7.836 1.00 24.01 H new ATOM 0 HG1 THR A 13 10.173 -0.273 -8.125 1.00 71.01 H new ATOM 0 HG21 THR A 13 10.181 0.900 -5.613 1.00 54.14 H new ATOM 0 HG22 THR A 13 8.935 2.166 -5.503 1.00 54.14 H new ATOM 0 HG23 THR A 13 8.480 0.453 -5.343 1.00 54.14 H new ATOM 57 N GLU A 14 6.996 2.778 -9.668 1.00 21.42 N ATOM 58 CA GLU A 14 6.855 3.057 -11.092 1.00 32.40 C ATOM 59 C GLU A 14 8.220 3.126 -11.771 1.00 33.50 C ATOM 60 O GLU A 14 9.011 4.032 -11.509 1.00 53.33 O ATOM 61 CB GLU A 14 6.100 4.371 -11.304 1.00 64.25 C ATOM 62 CG GLU A 14 5.896 4.726 -12.768 1.00 22.33 C ATOM 63 CD GLU A 14 5.527 6.183 -12.969 1.00 31.44 C ATOM 64 OE1 GLU A 14 6.183 7.050 -12.356 1.00 5.34 O ATOM 65 OE2 GLU A 14 4.582 6.455 -13.738 1.00 11.11 O ATOM 0 H GLU A 14 6.788 3.570 -9.060 1.00 21.42 H new ATOM 0 HA GLU A 14 6.286 2.243 -11.541 1.00 32.40 H new ATOM 0 HB2 GLU A 14 5.128 4.304 -10.816 1.00 64.25 H new ATOM 0 HB3 GLU A 14 6.647 5.178 -10.816 1.00 64.25 H new ATOM 0 HG2 GLU A 14 6.809 4.507 -13.322 1.00 22.33 H new ATOM 0 HG3 GLU A 14 5.111 4.095 -13.185 1.00 22.33 H new ATOM 72 N HIS A 15 8.489 2.160 -12.644 1.00 42.11 N ATOM 73 CA HIS A 15 9.758 2.110 -13.361 1.00 43.33 C ATOM 74 C HIS A 15 9.550 2.356 -14.853 1.00 14.45 C ATOM 75 O HIS A 15 8.419 2.515 -15.314 1.00 63.44 O ATOM 76 CB HIS A 15 10.437 0.757 -13.146 1.00 2.40 C ATOM 77 CG HIS A 15 10.965 0.566 -11.757 1.00 41.54 C ATOM 78 ND1 HIS A 15 12.190 1.047 -11.345 1.00 61.13 N ATOM 79 CD2 HIS A 15 10.426 -0.056 -10.683 1.00 51.31 C ATOM 80 CE1 HIS A 15 12.382 0.727 -10.078 1.00 43.10 C ATOM 81 NE2 HIS A 15 11.326 0.058 -9.652 1.00 61.14 N ATOM 0 H HIS A 15 7.846 1.402 -12.872 1.00 42.11 H new ATOM 0 HA HIS A 15 10.400 2.897 -12.967 1.00 43.33 H new ATOM 0 HB2 HIS A 15 9.724 -0.037 -13.367 1.00 2.40 H new ATOM 0 HB3 HIS A 15 11.258 0.655 -13.855 1.00 2.40 H new ATOM 0 HD1 HIS A 15 12.845 1.568 -11.928 1.00 61.13 H new ATOM 0 HD2 HIS A 15 9.466 -0.550 -10.644 1.00 51.31 H new ATOM 0 HE1 HIS A 15 13.255 0.971 -9.490 1.00 43.10 H new ATOM 89 N LYS A 16 10.647 2.388 -15.601 1.00 52.42 N ATOM 90 CA LYS A 16 10.585 2.615 -17.040 1.00 64.33 C ATOM 91 C LYS A 16 11.234 1.462 -17.800 1.00 43.54 C ATOM 92 O LYS A 16 12.402 1.141 -17.581 1.00 2.20 O ATOM 93 CB LYS A 16 11.278 3.931 -17.400 1.00 53.22 C ATOM 94 CG LYS A 16 10.703 4.603 -18.636 1.00 22.44 C ATOM 95 CD LYS A 16 9.446 5.391 -18.308 1.00 61.12 C ATOM 96 CE LYS A 16 8.964 6.195 -19.506 1.00 63.53 C ATOM 97 NZ LYS A 16 9.766 7.434 -19.701 1.00 52.32 N ATOM 0 H LYS A 16 11.590 2.260 -15.235 1.00 52.42 H new ATOM 0 HA LYS A 16 9.536 2.674 -17.329 1.00 64.33 H new ATOM 0 HB2 LYS A 16 11.201 4.616 -16.555 1.00 53.22 H new ATOM 0 HB3 LYS A 16 12.339 3.741 -17.560 1.00 53.22 H new ATOM 0 HG2 LYS A 16 11.449 5.270 -19.069 1.00 22.44 H new ATOM 0 HG3 LYS A 16 10.475 3.848 -19.389 1.00 22.44 H new ATOM 0 HD2 LYS A 16 8.660 4.707 -17.987 1.00 61.12 H new ATOM 0 HD3 LYS A 16 9.644 6.063 -17.473 1.00 61.12 H new ATOM 0 HE2 LYS A 16 9.022 5.580 -20.404 1.00 63.53 H new ATOM 0 HE3 LYS A 16 7.915 6.459 -19.368 1.00 63.53 H new ATOM 0 HZ1 LYS A 16 9.406 7.954 -20.527 1.00 52.32 H new ATOM 0 HZ2 LYS A 16 9.690 8.033 -18.855 1.00 52.32 H new ATOM 0 HZ3 LYS A 16 10.763 7.181 -19.858 1.00 52.32 H new ATOM 111 N SER A 17 10.470 0.845 -18.696 1.00 0.22 N ATOM 112 CA SER A 17 10.970 -0.273 -19.487 1.00 4.11 C ATOM 113 C SER A 17 12.064 0.187 -20.446 1.00 60.22 C ATOM 114 O SER A 17 12.174 1.366 -20.784 1.00 21.34 O ATOM 115 CB SER A 17 9.828 -0.922 -20.271 1.00 1.20 C ATOM 116 OG SER A 17 9.053 0.054 -20.945 1.00 44.44 O ATOM 0 H SER A 17 9.502 1.101 -18.892 1.00 0.22 H new ATOM 0 HA SER A 17 11.395 -1.008 -18.804 1.00 4.11 H new ATOM 0 HB2 SER A 17 10.235 -1.630 -20.993 1.00 1.20 H new ATOM 0 HB3 SER A 17 9.193 -1.490 -19.591 1.00 1.20 H new ATOM 0 HG SER A 17 8.811 -0.278 -21.835 1.00 44.44 H new ATOM 122 N PRO A 18 12.893 -0.766 -20.897 1.00 25.12 N ATOM 123 CA PRO A 18 13.994 -0.484 -21.824 1.00 35.41 C ATOM 124 C PRO A 18 13.497 -0.120 -23.219 1.00 1.43 C ATOM 125 O PRO A 18 14.283 0.251 -24.091 1.00 4.15 O ATOM 126 CB PRO A 18 14.772 -1.802 -21.861 1.00 2.20 C ATOM 127 CG PRO A 18 13.770 -2.844 -21.503 1.00 61.42 C ATOM 128 CD PRO A 18 12.821 -2.192 -20.536 1.00 70.04 C ATOM 0 HA PRO A 18 14.590 0.370 -21.502 1.00 35.41 H new ATOM 0 HB2 PRO A 18 15.196 -1.984 -22.848 1.00 2.20 H new ATOM 0 HB3 PRO A 18 15.602 -1.792 -21.154 1.00 2.20 H new ATOM 0 HG2 PRO A 18 13.242 -3.198 -22.388 1.00 61.42 H new ATOM 0 HG3 PRO A 18 14.253 -3.711 -21.051 1.00 61.42 H new ATOM 0 HD2 PRO A 18 11.809 -2.583 -20.641 1.00 70.04 H new ATOM 0 HD3 PRO A 18 13.122 -2.361 -19.502 1.00 70.04 H new ATOM 136 N ASP A 19 12.189 -0.227 -23.423 1.00 12.54 N ATOM 137 CA ASP A 19 11.587 0.094 -24.712 1.00 22.12 C ATOM 138 C ASP A 19 11.092 1.537 -24.737 1.00 31.51 C ATOM 139 O ASP A 19 11.051 2.171 -25.790 1.00 12.31 O ATOM 140 CB ASP A 19 10.430 -0.861 -25.010 1.00 42.12 C ATOM 141 CG ASP A 19 10.154 -0.990 -26.495 1.00 42.23 C ATOM 142 OD1 ASP A 19 10.822 -1.814 -27.153 1.00 64.31 O ATOM 143 OD2 ASP A 19 9.270 -0.266 -27.000 1.00 5.40 O ATOM 0 H ASP A 19 11.525 -0.534 -22.712 1.00 12.54 H new ATOM 0 HA ASP A 19 12.351 -0.022 -25.481 1.00 22.12 H new ATOM 0 HB2 ASP A 19 10.659 -1.844 -24.599 1.00 42.12 H new ATOM 0 HB3 ASP A 19 9.531 -0.507 -24.506 1.00 42.12 H new ATOM 148 N GLY A 20 10.715 2.048 -23.569 1.00 2.13 N ATOM 149 CA GLY A 20 10.226 3.412 -23.479 1.00 64.41 C ATOM 150 C GLY A 20 8.878 3.500 -22.792 1.00 40.13 C ATOM 151 O GLY A 20 8.250 4.559 -22.777 1.00 70.21 O ATOM 0 H GLY A 20 10.739 1.542 -22.684 1.00 2.13 H new ATOM 0 HA2 GLY A 20 10.949 4.019 -22.933 1.00 64.41 H new ATOM 0 HA3 GLY A 20 10.148 3.834 -24.481 1.00 64.41 H new ATOM 155 N ARG A 21 8.431 2.385 -22.224 1.00 10.13 N ATOM 156 CA ARG A 21 7.147 2.341 -21.535 1.00 31.42 C ATOM 157 C ARG A 21 7.328 2.544 -20.033 1.00 41.45 C ATOM 158 O ARG A 21 8.364 3.033 -19.582 1.00 44.53 O ATOM 159 CB ARG A 21 6.449 1.005 -21.798 1.00 54.23 C ATOM 160 CG ARG A 21 6.691 0.456 -23.195 1.00 11.41 C ATOM 161 CD ARG A 21 6.067 -0.919 -23.369 1.00 34.21 C ATOM 162 NE ARG A 21 5.308 -1.023 -24.613 1.00 0.34 N ATOM 163 CZ ARG A 21 4.812 -2.164 -25.078 1.00 42.33 C ATOM 164 NH1 ARG A 21 4.994 -3.292 -24.407 1.00 31.33 N ATOM 165 NH2 ARG A 21 4.133 -2.177 -26.218 1.00 34.11 N ATOM 0 H ARG A 21 8.939 1.500 -22.227 1.00 10.13 H new ATOM 0 HA ARG A 21 6.528 3.150 -21.922 1.00 31.42 H new ATOM 0 HB2 ARG A 21 6.793 0.275 -21.065 1.00 54.23 H new ATOM 0 HB3 ARG A 21 5.377 1.129 -21.646 1.00 54.23 H new ATOM 0 HG2 ARG A 21 6.275 1.141 -23.933 1.00 11.41 H new ATOM 0 HG3 ARG A 21 7.763 0.397 -23.383 1.00 11.41 H new ATOM 0 HD2 ARG A 21 6.851 -1.677 -23.358 1.00 34.21 H new ATOM 0 HD3 ARG A 21 5.410 -1.128 -22.525 1.00 34.21 H new ATOM 0 HE ARG A 21 5.150 -0.173 -25.154 1.00 0.34 H new ATOM 0 HH11 ARG A 21 5.516 -3.286 -23.531 1.00 31.33 H new ATOM 0 HH12 ARG A 21 4.612 -4.167 -24.767 1.00 31.33 H new ATOM 0 HH21 ARG A 21 3.992 -1.311 -26.737 1.00 34.11 H new ATOM 0 HH22 ARG A 21 3.752 -3.053 -26.575 1.00 34.11 H new ATOM 179 N THR A 22 6.312 2.167 -19.263 1.00 64.32 N ATOM 180 CA THR A 22 6.358 2.309 -17.814 1.00 3.35 C ATOM 181 C THR A 22 5.708 1.116 -17.123 1.00 12.22 C ATOM 182 O THR A 22 4.575 0.747 -17.435 1.00 44.31 O ATOM 183 CB THR A 22 5.655 3.600 -17.353 1.00 43.45 C ATOM 184 OG1 THR A 22 6.355 4.745 -17.854 1.00 65.45 O ATOM 185 CG2 THR A 22 5.585 3.667 -15.835 1.00 63.13 C ATOM 0 H THR A 22 5.447 1.761 -19.620 1.00 64.32 H new ATOM 0 HA THR A 22 7.411 2.358 -17.535 1.00 3.35 H new ATOM 0 HB THR A 22 4.639 3.594 -17.747 1.00 43.45 H new ATOM 0 HG1 THR A 22 5.901 5.561 -17.558 1.00 65.45 H new ATOM 0 HG21 THR A 22 5.084 4.587 -15.534 1.00 63.13 H new ATOM 0 HG22 THR A 22 5.026 2.810 -15.458 1.00 63.13 H new ATOM 0 HG23 THR A 22 6.594 3.651 -15.423 1.00 63.13 H new ATOM 193 N TYR A 23 6.430 0.517 -16.183 1.00 10.03 N ATOM 194 CA TYR A 23 5.923 -0.636 -15.448 1.00 62.35 C ATOM 195 C TYR A 23 6.208 -0.500 -13.956 1.00 21.11 C ATOM 196 O TYR A 23 7.295 -0.082 -13.555 1.00 72.42 O ATOM 197 CB TYR A 23 6.551 -1.924 -15.984 1.00 24.25 C ATOM 198 CG TYR A 23 7.980 -2.134 -15.534 1.00 13.54 C ATOM 199 CD1 TYR A 23 9.040 -1.587 -16.246 1.00 62.22 C ATOM 200 CD2 TYR A 23 8.269 -2.878 -14.397 1.00 31.21 C ATOM 201 CE1 TYR A 23 10.347 -1.776 -15.839 1.00 72.44 C ATOM 202 CE2 TYR A 23 9.572 -3.071 -13.982 1.00 22.21 C ATOM 203 CZ TYR A 23 10.608 -2.519 -14.706 1.00 54.45 C ATOM 204 OH TYR A 23 11.907 -2.710 -14.297 1.00 44.21 O ATOM 0 H TYR A 23 7.368 0.811 -15.912 1.00 10.03 H new ATOM 0 HA TYR A 23 4.843 -0.679 -15.590 1.00 62.35 H new ATOM 0 HB2 TYR A 23 5.949 -2.773 -15.662 1.00 24.25 H new ATOM 0 HB3 TYR A 23 6.521 -1.907 -17.073 1.00 24.25 H new ATOM 0 HD1 TYR A 23 8.839 -1.004 -17.133 1.00 62.22 H new ATOM 0 HD2 TYR A 23 7.461 -3.313 -13.828 1.00 31.21 H new ATOM 0 HE1 TYR A 23 11.160 -1.345 -16.405 1.00 72.44 H new ATOM 0 HE2 TYR A 23 9.779 -3.651 -13.095 1.00 22.21 H new ATOM 0 HH TYR A 23 12.137 -3.660 -14.372 1.00 44.21 H new ATOM 214 N TYR A 24 5.224 -0.856 -13.138 1.00 21.22 N ATOM 215 CA TYR A 24 5.367 -0.773 -11.689 1.00 55.21 C ATOM 216 C TYR A 24 5.927 -2.073 -11.121 1.00 33.20 C ATOM 217 O TYR A 24 5.868 -3.121 -11.765 1.00 21.35 O ATOM 218 CB TYR A 24 4.017 -0.459 -11.040 1.00 64.02 C ATOM 219 CG TYR A 24 3.388 0.822 -11.540 1.00 25.02 C ATOM 220 CD1 TYR A 24 2.830 0.895 -12.810 1.00 44.32 C ATOM 221 CD2 TYR A 24 3.353 1.959 -10.742 1.00 41.02 C ATOM 222 CE1 TYR A 24 2.255 2.064 -13.271 1.00 63.34 C ATOM 223 CE2 TYR A 24 2.779 3.131 -11.194 1.00 53.15 C ATOM 224 CZ TYR A 24 2.231 3.179 -12.460 1.00 25.43 C ATOM 225 OH TYR A 24 1.660 4.345 -12.914 1.00 73.24 O ATOM 0 H TYR A 24 4.319 -1.205 -13.453 1.00 21.22 H new ATOM 0 HA TYR A 24 6.067 0.031 -11.464 1.00 55.21 H new ATOM 0 HB2 TYR A 24 3.333 -1.287 -11.226 1.00 64.02 H new ATOM 0 HB3 TYR A 24 4.149 -0.392 -9.960 1.00 64.02 H new ATOM 0 HD1 TYR A 24 2.846 0.024 -13.448 1.00 44.32 H new ATOM 0 HD2 TYR A 24 3.782 1.926 -9.751 1.00 41.02 H new ATOM 0 HE1 TYR A 24 1.827 2.104 -14.262 1.00 63.34 H new ATOM 0 HE2 TYR A 24 2.759 4.005 -10.560 1.00 53.15 H new ATOM 0 HH TYR A 24 1.725 5.033 -12.219 1.00 73.24 H new ATOM 235 N TYR A 25 6.469 -1.997 -9.911 1.00 30.02 N ATOM 236 CA TYR A 25 7.042 -3.167 -9.255 1.00 13.50 C ATOM 237 C TYR A 25 6.732 -3.159 -7.761 1.00 64.40 C ATOM 238 O TYR A 25 7.085 -2.221 -7.047 1.00 73.35 O ATOM 239 CB TYR A 25 8.555 -3.210 -9.474 1.00 0.24 C ATOM 240 CG TYR A 25 9.206 -4.473 -8.956 1.00 13.32 C ATOM 241 CD1 TYR A 25 9.404 -4.668 -7.595 1.00 1.13 C ATOM 242 CD2 TYR A 25 9.621 -5.471 -9.828 1.00 63.22 C ATOM 243 CE1 TYR A 25 9.999 -5.820 -7.118 1.00 11.35 C ATOM 244 CE2 TYR A 25 10.216 -6.627 -9.360 1.00 34.11 C ATOM 245 CZ TYR A 25 10.403 -6.796 -8.004 1.00 33.41 C ATOM 246 OH TYR A 25 10.994 -7.946 -7.532 1.00 43.14 O ATOM 0 H TYR A 25 6.524 -1.138 -9.364 1.00 30.02 H new ATOM 0 HA TYR A 25 6.593 -4.057 -9.696 1.00 13.50 H new ATOM 0 HB2 TYR A 25 8.762 -3.115 -10.540 1.00 0.24 H new ATOM 0 HB3 TYR A 25 9.009 -2.349 -8.983 1.00 0.24 H new ATOM 0 HD1 TYR A 25 9.087 -3.906 -6.898 1.00 1.13 H new ATOM 0 HD2 TYR A 25 9.476 -5.341 -10.890 1.00 63.22 H new ATOM 0 HE1 TYR A 25 10.147 -5.955 -6.057 1.00 11.35 H new ATOM 0 HE2 TYR A 25 10.533 -7.393 -10.052 1.00 34.11 H new ATOM 0 HH TYR A 25 11.218 -8.531 -8.285 1.00 43.14 H new ATOM 256 N ASN A 26 6.071 -4.214 -7.295 1.00 63.23 N ATOM 257 CA ASN A 26 5.714 -4.331 -5.886 1.00 74.03 C ATOM 258 C ASN A 26 6.938 -4.670 -5.041 1.00 15.03 C ATOM 259 O ASN A 26 7.487 -5.768 -5.135 1.00 31.22 O ATOM 260 CB ASN A 26 4.638 -5.403 -5.699 1.00 13.51 C ATOM 261 CG ASN A 26 3.926 -5.280 -4.365 1.00 63.52 C ATOM 262 OD1 ASN A 26 4.471 -4.734 -3.406 1.00 64.20 O ATOM 263 ND2 ASN A 26 2.702 -5.791 -4.299 1.00 1.30 N ATOM 0 H ASN A 26 5.772 -5.000 -7.873 1.00 63.23 H new ATOM 0 HA ASN A 26 5.321 -3.370 -5.555 1.00 74.03 H new ATOM 0 HB2 ASN A 26 3.909 -5.327 -6.506 1.00 13.51 H new ATOM 0 HB3 ASN A 26 5.095 -6.390 -5.775 1.00 13.51 H new ATOM 0 HD21 ASN A 26 2.174 -5.740 -3.428 1.00 1.30 H new ATOM 0 HD22 ASN A 26 2.290 -6.235 -5.120 1.00 1.30 H new ATOM 270 N THR A 27 7.360 -3.719 -4.213 1.00 62.13 N ATOM 271 CA THR A 27 8.519 -3.916 -3.351 1.00 52.32 C ATOM 272 C THR A 27 8.124 -4.597 -2.046 1.00 72.11 C ATOM 273 O THR A 27 8.944 -4.749 -1.142 1.00 5.30 O ATOM 274 CB THR A 27 9.213 -2.579 -3.030 1.00 10.24 C ATOM 275 OG1 THR A 27 8.614 -1.981 -1.874 1.00 70.33 O ATOM 276 CG2 THR A 27 9.118 -1.622 -4.209 1.00 32.25 C ATOM 0 H THR A 27 6.916 -2.805 -4.121 1.00 62.13 H new ATOM 0 HA THR A 27 9.213 -4.556 -3.895 1.00 52.32 H new ATOM 0 HB THR A 27 10.265 -2.781 -2.831 1.00 10.24 H new ATOM 0 HG1 THR A 27 7.739 -1.611 -2.114 1.00 70.33 H new ATOM 0 HG21 THR A 27 9.615 -0.685 -3.958 1.00 32.25 H new ATOM 0 HG22 THR A 27 9.601 -2.067 -5.079 1.00 32.25 H new ATOM 0 HG23 THR A 27 8.070 -1.427 -4.436 1.00 32.25 H new ATOM 284 N GLU A 28 6.862 -5.006 -1.956 1.00 22.43 N ATOM 285 CA GLU A 28 6.360 -5.672 -0.760 1.00 14.14 C ATOM 286 C GLU A 28 6.079 -7.147 -1.035 1.00 3.54 C ATOM 287 O GLU A 28 6.237 -7.995 -0.156 1.00 72.32 O ATOM 288 CB GLU A 28 5.087 -4.984 -0.263 1.00 14.52 C ATOM 289 CG GLU A 28 4.334 -5.781 0.789 1.00 71.43 C ATOM 290 CD GLU A 28 3.380 -4.925 1.599 1.00 24.01 C ATOM 291 OE1 GLU A 28 3.803 -3.848 2.069 1.00 34.11 O ATOM 292 OE2 GLU A 28 2.211 -5.332 1.763 1.00 61.53 O ATOM 0 H GLU A 28 6.170 -4.888 -2.696 1.00 22.43 H new ATOM 0 HA GLU A 28 7.127 -5.604 0.011 1.00 14.14 H new ATOM 0 HB2 GLU A 28 5.348 -4.010 0.150 1.00 14.52 H new ATOM 0 HB3 GLU A 28 4.427 -4.804 -1.111 1.00 14.52 H new ATOM 0 HG2 GLU A 28 3.775 -6.580 0.302 1.00 71.43 H new ATOM 0 HG3 GLU A 28 5.049 -6.256 1.461 1.00 71.43 H new ATOM 299 N THR A 29 5.662 -7.445 -2.261 1.00 51.11 N ATOM 300 CA THR A 29 5.358 -8.815 -2.653 1.00 34.33 C ATOM 301 C THR A 29 6.231 -9.261 -3.820 1.00 2.52 C ATOM 302 O THR A 29 6.131 -10.395 -4.287 1.00 32.31 O ATOM 303 CB THR A 29 3.877 -8.972 -3.046 1.00 55.50 C ATOM 304 OG1 THR A 29 3.408 -10.274 -2.681 1.00 74.42 O ATOM 305 CG2 THR A 29 3.688 -8.759 -4.541 1.00 23.34 C ATOM 0 H THR A 29 5.527 -6.755 -3.000 1.00 51.11 H new ATOM 0 HA THR A 29 5.565 -9.444 -1.787 1.00 34.33 H new ATOM 0 HB THR A 29 3.301 -8.217 -2.512 1.00 55.50 H new ATOM 0 HG1 THR A 29 2.465 -10.365 -2.933 1.00 74.42 H new ATOM 0 HG21 THR A 29 2.634 -8.875 -4.795 1.00 23.34 H new ATOM 0 HG22 THR A 29 4.018 -7.756 -4.810 1.00 23.34 H new ATOM 0 HG23 THR A 29 4.276 -9.494 -5.090 1.00 23.34 H new ATOM 313 N LYS A 30 7.090 -8.360 -4.287 1.00 75.44 N ATOM 314 CA LYS A 30 7.984 -8.660 -5.399 1.00 75.35 C ATOM 315 C LYS A 30 7.191 -9.001 -6.658 1.00 24.33 C ATOM 316 O LYS A 30 7.222 -10.136 -7.132 1.00 20.51 O ATOM 317 CB LYS A 30 8.910 -9.823 -5.037 1.00 20.04 C ATOM 318 CG LYS A 30 9.847 -9.516 -3.881 1.00 63.25 C ATOM 319 CD LYS A 30 9.241 -9.922 -2.549 1.00 23.44 C ATOM 320 CE LYS A 30 10.146 -9.543 -1.386 1.00 51.12 C ATOM 321 NZ LYS A 30 11.142 -10.609 -1.088 1.00 44.41 N ATOM 0 H LYS A 30 7.185 -7.416 -3.912 1.00 75.44 H new ATOM 0 HA LYS A 30 8.586 -7.773 -5.598 1.00 75.35 H new ATOM 0 HB2 LYS A 30 8.305 -10.693 -4.782 1.00 20.04 H new ATOM 0 HB3 LYS A 30 9.502 -10.092 -5.912 1.00 20.04 H new ATOM 0 HG2 LYS A 30 10.791 -10.041 -4.027 1.00 63.25 H new ATOM 0 HG3 LYS A 30 10.074 -8.450 -3.869 1.00 63.25 H new ATOM 0 HD2 LYS A 30 8.270 -9.441 -2.428 1.00 23.44 H new ATOM 0 HD3 LYS A 30 9.067 -10.998 -2.540 1.00 23.44 H new ATOM 0 HE2 LYS A 30 10.667 -8.614 -1.619 1.00 51.12 H new ATOM 0 HE3 LYS A 30 9.539 -9.355 -0.500 1.00 51.12 H new ATOM 0 HZ1 LYS A 30 11.739 -10.313 -0.290 1.00 44.41 H new ATOM 0 HZ2 LYS A 30 10.645 -11.489 -0.841 1.00 44.41 H new ATOM 0 HZ3 LYS A 30 11.738 -10.771 -1.925 1.00 44.41 H new ATOM 335 N GLN A 31 6.485 -8.011 -7.193 1.00 72.11 N ATOM 336 CA GLN A 31 5.686 -8.207 -8.397 1.00 33.52 C ATOM 337 C GLN A 31 5.962 -7.110 -9.419 1.00 1.21 C ATOM 338 O GLN A 31 6.857 -6.285 -9.232 1.00 72.10 O ATOM 339 CB GLN A 31 4.197 -8.232 -8.048 1.00 33.34 C ATOM 340 CG GLN A 31 3.523 -9.561 -8.350 1.00 71.01 C ATOM 341 CD GLN A 31 3.535 -9.898 -9.828 1.00 61.40 C ATOM 342 OE1 GLN A 31 2.720 -9.192 -10.603 1.00 64.14 O flip ATOM 343 NE2 GLN A 31 4.268 -10.784 -10.268 1.00 64.34 N flip ATOM 0 H GLN A 31 6.450 -7.065 -6.812 1.00 72.11 H new ATOM 0 HA GLN A 31 5.966 -9.165 -8.835 1.00 33.52 H new ATOM 0 HB2 GLN A 31 4.077 -8.006 -6.989 1.00 33.34 H new ATOM 0 HB3 GLN A 31 3.689 -7.442 -8.602 1.00 33.34 H new ATOM 0 HG2 GLN A 31 4.026 -10.354 -7.796 1.00 71.01 H new ATOM 0 HG3 GLN A 31 2.492 -9.530 -7.996 1.00 71.01 H new ATOM 0 HE21 GLN A 31 4.879 -11.302 -9.636 1.00 64.34 H new ATOM 0 HE22 GLN A 31 4.265 -11.000 -11.265 1.00 64.34 H new ATOM 352 N SER A 32 5.189 -7.106 -10.500 1.00 15.13 N ATOM 353 CA SER A 32 5.353 -6.112 -11.554 1.00 11.21 C ATOM 354 C SER A 32 4.091 -6.010 -12.406 1.00 3.43 C ATOM 355 O SER A 32 3.285 -6.939 -12.457 1.00 15.34 O ATOM 356 CB SER A 32 6.551 -6.467 -12.437 1.00 33.22 C ATOM 357 OG SER A 32 6.597 -7.859 -12.697 1.00 23.40 O ATOM 0 H SER A 32 4.443 -7.780 -10.669 1.00 15.13 H new ATOM 0 HA SER A 32 5.532 -5.145 -11.083 1.00 11.21 H new ATOM 0 HB2 SER A 32 6.488 -5.920 -13.378 1.00 33.22 H new ATOM 0 HB3 SER A 32 7.473 -6.154 -11.947 1.00 33.22 H new ATOM 0 HG SER A 32 7.405 -8.069 -13.211 1.00 23.40 H new ATOM 363 N THR A 33 3.927 -4.872 -13.075 1.00 31.54 N ATOM 364 CA THR A 33 2.764 -4.646 -13.924 1.00 21.44 C ATOM 365 C THR A 33 2.978 -3.448 -14.841 1.00 12.21 C ATOM 366 O THR A 33 3.868 -2.630 -14.611 1.00 43.50 O ATOM 367 CB THR A 33 1.493 -4.417 -13.085 1.00 54.32 C ATOM 368 OG1 THR A 33 0.373 -4.183 -13.947 1.00 1.20 O ATOM 369 CG2 THR A 33 1.671 -3.234 -12.145 1.00 33.32 C ATOM 0 H THR A 33 4.585 -4.093 -13.045 1.00 31.54 H new ATOM 0 HA THR A 33 2.634 -5.543 -14.529 1.00 21.44 H new ATOM 0 HB THR A 33 1.312 -5.311 -12.488 1.00 54.32 H new ATOM 0 HG1 THR A 33 -0.454 -4.199 -13.421 1.00 1.20 H new ATOM 0 HG21 THR A 33 0.761 -3.092 -11.563 1.00 33.32 H new ATOM 0 HG22 THR A 33 2.506 -3.427 -11.471 1.00 33.32 H new ATOM 0 HG23 THR A 33 1.874 -2.335 -12.726 1.00 33.32 H new ATOM 377 N TRP A 34 2.156 -3.350 -15.879 1.00 51.14 N ATOM 378 CA TRP A 34 2.255 -2.249 -16.831 1.00 62.44 C ATOM 379 C TRP A 34 1.260 -1.145 -16.493 1.00 74.30 C ATOM 380 O TRP A 34 1.233 -0.101 -17.144 1.00 20.42 O ATOM 381 CB TRP A 34 2.011 -2.755 -18.254 1.00 51.01 C ATOM 382 CG TRP A 34 3.120 -3.616 -18.777 1.00 63.32 C ATOM 383 CD1 TRP A 34 3.079 -4.964 -18.994 1.00 21.13 C ATOM 384 CD2 TRP A 34 4.436 -3.188 -19.147 1.00 74.53 C ATOM 385 NE1 TRP A 34 4.290 -5.400 -19.476 1.00 53.11 N ATOM 386 CE2 TRP A 34 5.138 -4.330 -19.580 1.00 45.13 C ATOM 387 CE3 TRP A 34 5.087 -1.952 -19.157 1.00 62.33 C ATOM 388 CZ2 TRP A 34 6.459 -4.269 -20.016 1.00 64.32 C ATOM 389 CZ3 TRP A 34 6.398 -1.894 -19.590 1.00 3.01 C ATOM 390 CH2 TRP A 34 7.073 -3.046 -20.015 1.00 71.13 C ATOM 0 H TRP A 34 1.414 -4.019 -16.083 1.00 51.14 H new ATOM 0 HA TRP A 34 3.262 -1.836 -16.767 1.00 62.44 H new ATOM 0 HB2 TRP A 34 1.080 -3.321 -18.276 1.00 51.01 H new ATOM 0 HB3 TRP A 34 1.880 -1.901 -18.918 1.00 51.01 H new ATOM 0 HD1 TRP A 34 2.221 -5.595 -18.813 1.00 21.13 H new ATOM 0 HE1 TRP A 34 4.520 -6.364 -19.717 1.00 53.11 H new ATOM 0 HE3 TRP A 34 4.575 -1.058 -18.832 1.00 62.33 H new ATOM 0 HZ2 TRP A 34 6.981 -5.156 -20.344 1.00 64.32 H new ATOM 0 HZ3 TRP A 34 6.911 -0.944 -19.601 1.00 3.01 H new ATOM 0 HH2 TRP A 34 8.097 -2.967 -20.348 1.00 71.13 H new ATOM 401 N GLU A 35 0.443 -1.383 -15.471 1.00 71.34 N ATOM 402 CA GLU A 35 -0.555 -0.408 -15.048 1.00 43.44 C ATOM 403 C GLU A 35 -0.307 0.035 -13.609 1.00 45.33 C ATOM 404 O GLU A 35 0.382 -0.644 -12.848 1.00 63.41 O ATOM 405 CB GLU A 35 -1.962 -0.995 -15.177 1.00 43.14 C ATOM 406 CG GLU A 35 -2.073 -2.424 -14.674 1.00 71.33 C ATOM 407 CD GLU A 35 -3.481 -2.975 -14.789 1.00 32.01 C ATOM 408 OE1 GLU A 35 -4.405 -2.187 -15.079 1.00 73.12 O ATOM 409 OE2 GLU A 35 -3.659 -4.195 -14.588 1.00 45.12 O ATOM 0 H GLU A 35 0.453 -2.242 -14.921 1.00 71.34 H new ATOM 0 HA GLU A 35 -0.472 0.463 -15.698 1.00 43.44 H new ATOM 0 HB2 GLU A 35 -2.660 -0.368 -14.623 1.00 43.14 H new ATOM 0 HB3 GLU A 35 -2.266 -0.962 -16.223 1.00 43.14 H new ATOM 0 HG2 GLU A 35 -1.391 -3.059 -15.240 1.00 71.33 H new ATOM 0 HG3 GLU A 35 -1.755 -2.464 -13.632 1.00 71.33 H new ATOM 509 N ALA B 4 17.981 -2.109 -12.338 1.00 25.22 N ATOM 510 CA ALA B 4 16.530 -2.003 -12.262 1.00 33.22 C ATOM 511 C ALA B 4 15.883 -3.381 -12.167 1.00 52.20 C ATOM 512 O ALA B 4 16.484 -4.400 -12.506 1.00 23.33 O ATOM 513 CB ALA B 4 15.992 -1.247 -13.468 1.00 31.32 C ATOM 0 HA ALA B 4 16.278 -1.449 -11.358 1.00 33.22 H new ATOM 0 HB1 ALA B 4 14.907 -1.175 -13.398 1.00 31.32 H new ATOM 0 HB2 ALA B 4 16.421 -0.245 -13.491 1.00 31.32 H new ATOM 0 HB3 ALA B 4 16.262 -1.778 -14.381 1.00 31.32 H new ATOM 519 N PRO B 5 14.628 -3.415 -11.695 1.00 12.11 N ATOM 520 CA PRO B 5 13.872 -4.662 -11.544 1.00 62.04 C ATOM 521 C PRO B 5 13.488 -5.273 -12.888 1.00 12.52 C ATOM 522 O PRO B 5 13.607 -4.644 -13.939 1.00 54.45 O ATOM 523 CB PRO B 5 12.621 -4.228 -10.776 1.00 61.34 C ATOM 524 CG PRO B 5 12.459 -2.784 -11.102 1.00 54.31 C ATOM 525 CD PRO B 5 13.850 -2.238 -11.272 1.00 74.41 C ATOM 0 HA PRO B 5 14.453 -5.433 -11.037 1.00 62.04 H new ATOM 0 HB2 PRO B 5 11.748 -4.804 -11.084 1.00 61.34 H new ATOM 0 HB3 PRO B 5 12.742 -4.381 -9.704 1.00 61.34 H new ATOM 0 HG2 PRO B 5 11.875 -2.653 -12.013 1.00 54.31 H new ATOM 0 HG3 PRO B 5 11.929 -2.261 -10.305 1.00 54.31 H new ATOM 0 HD2 PRO B 5 13.882 -1.445 -12.019 1.00 74.41 H new ATOM 0 HD3 PRO B 5 14.233 -1.816 -10.343 1.00 74.41 H new ATOM 533 N PRO B 6 13.015 -6.527 -12.855 1.00 20.32 N ATOM 534 CA PRO B 6 12.602 -7.250 -14.062 1.00 4.32 C ATOM 535 C PRO B 6 11.325 -6.680 -14.670 1.00 64.31 C ATOM 536 O PRO B 6 10.701 -5.783 -14.102 1.00 22.10 O ATOM 537 CB PRO B 6 12.365 -8.676 -13.558 1.00 41.40 C ATOM 538 CG PRO B 6 12.045 -8.518 -12.112 1.00 24.05 C ATOM 539 CD PRO B 6 12.846 -7.337 -11.637 1.00 24.33 C ATOM 0 HA PRO B 6 13.348 -7.182 -14.854 1.00 4.32 H new ATOM 0 HB2 PRO B 6 11.546 -9.155 -14.095 1.00 41.40 H new ATOM 0 HB3 PRO B 6 13.248 -9.299 -13.702 1.00 41.40 H new ATOM 0 HG2 PRO B 6 10.978 -8.351 -11.964 1.00 24.05 H new ATOM 0 HG3 PRO B 6 12.307 -9.417 -11.554 1.00 24.05 H new ATOM 0 HD2 PRO B 6 12.323 -6.785 -10.856 1.00 24.33 H new ATOM 0 HD3 PRO B 6 13.806 -7.643 -11.222 1.00 24.33 H new ATOM 547 N LEU B 7 10.941 -7.207 -15.828 1.00 3.42 N ATOM 548 CA LEU B 7 9.737 -6.751 -16.514 1.00 1.25 C ATOM 549 C LEU B 7 8.551 -7.653 -16.188 1.00 52.32 C ATOM 550 O LEU B 7 8.690 -8.863 -16.009 1.00 3.33 O ATOM 551 CB LEU B 7 9.969 -6.719 -18.025 1.00 54.32 C ATOM 552 CG LEU B 7 9.849 -5.349 -18.694 1.00 5.44 C ATOM 553 CD1 LEU B 7 10.677 -4.316 -17.944 1.00 53.54 C ATOM 554 CD2 LEU B 7 10.282 -5.426 -20.150 1.00 62.44 C ATOM 0 H LEU B 7 11.446 -7.950 -16.311 1.00 3.42 H new ATOM 0 HA LEU B 7 9.509 -5.743 -16.167 1.00 1.25 H new ATOM 0 HB2 LEU B 7 10.964 -7.114 -18.228 1.00 54.32 H new ATOM 0 HB3 LEU B 7 9.255 -7.395 -18.496 1.00 54.32 H new ATOM 0 HG LEU B 7 8.804 -5.041 -18.663 1.00 5.44 H new ATOM 0 HD11 LEU B 7 10.580 -3.347 -18.434 1.00 53.54 H new ATOM 0 HD12 LEU B 7 10.321 -4.241 -16.917 1.00 53.54 H new ATOM 0 HD13 LEU B 7 11.724 -4.619 -17.944 1.00 53.54 H new ATOM 0 HD21 LEU B 7 10.190 -4.442 -20.610 1.00 62.44 H new ATOM 0 HD22 LEU B 7 11.319 -5.756 -20.204 1.00 62.44 H new ATOM 0 HD23 LEU B 7 9.647 -6.135 -20.681 1.00 62.44 H new ATOM 566 N PRO B 8 7.354 -7.052 -16.112 1.00 71.12 N ATOM 567 CA PRO B 8 6.119 -7.783 -15.811 1.00 43.22 C ATOM 568 C PRO B 8 5.696 -8.700 -16.953 1.00 73.41 C ATOM 569 O PRO B 8 5.254 -9.827 -16.725 1.00 51.25 O ATOM 570 CB PRO B 8 5.088 -6.669 -15.609 1.00 64.53 C ATOM 571 CG PRO B 8 5.615 -5.519 -16.395 1.00 41.50 C ATOM 572 CD PRO B 8 7.114 -5.613 -16.315 1.00 34.53 C ATOM 0 HA PRO B 8 6.233 -8.439 -14.948 1.00 43.22 H new ATOM 0 HB2 PRO B 8 4.103 -6.972 -15.963 1.00 64.53 H new ATOM 0 HB3 PRO B 8 4.983 -6.413 -14.555 1.00 64.53 H new ATOM 0 HG2 PRO B 8 5.276 -5.566 -17.430 1.00 41.50 H new ATOM 0 HG3 PRO B 8 5.261 -4.572 -15.986 1.00 41.50 H new ATOM 0 HD2 PRO B 8 7.589 -5.251 -17.227 1.00 34.53 H new ATOM 0 HD3 PRO B 8 7.511 -5.019 -15.492 1.00 34.53 H new