USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=12 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 142:sc= 1.1 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.0955 K(o=1.2,f=-3.8) 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 143:sc= -0.962 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.546 USER MOD Single : A 23 TYR OH : rot -117:sc= 0.391 USER MOD Single : A 24 TYR OH : rot -121:sc= 0.00603 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.6 K(o=-1.6,f=-12!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.519 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -170:sc= -0.453 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.167 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 4.482 -1.001 -0.682 1.00 70.12 N ATOM 9 CA SER A 11 5.905 -1.306 -0.594 1.00 22.10 C ATOM 10 C SER A 11 6.491 -1.568 -1.978 1.00 44.10 C ATOM 11 O SER A 11 7.570 -2.146 -2.108 1.00 24.24 O ATOM 12 CB SER A 11 6.133 -2.521 0.307 1.00 21.40 C ATOM 13 OG SER A 11 6.867 -2.166 1.466 1.00 34.33 O ATOM 0 HA SER A 11 6.410 -0.442 -0.162 1.00 22.10 H new ATOM 0 HB2 SER A 11 5.173 -2.948 0.597 1.00 21.40 H new ATOM 0 HB3 SER A 11 6.670 -3.292 -0.246 1.00 21.40 H new ATOM 0 HG SER A 11 6.998 -2.959 2.026 1.00 34.33 H new ATOM 19 N TRP A 12 5.773 -1.138 -3.009 1.00 35.24 N ATOM 20 CA TRP A 12 6.221 -1.326 -4.384 1.00 14.31 C ATOM 21 C TRP A 12 7.199 -0.230 -4.792 1.00 12.30 C ATOM 22 O TRP A 12 7.378 0.756 -4.075 1.00 71.33 O ATOM 23 CB TRP A 12 5.023 -1.337 -5.335 1.00 72.41 C ATOM 24 CG TRP A 12 4.064 -2.459 -5.070 1.00 5.23 C ATOM 25 CD1 TRP A 12 3.279 -2.621 -3.964 1.00 61.53 C ATOM 26 CD2 TRP A 12 3.792 -3.574 -5.925 1.00 64.12 C ATOM 27 NE1 TRP A 12 2.535 -3.771 -4.081 1.00 42.22 N ATOM 28 CE2 TRP A 12 2.831 -4.373 -5.275 1.00 41.25 C ATOM 29 CE3 TRP A 12 4.266 -3.975 -7.178 1.00 14.24 C ATOM 30 CZ2 TRP A 12 2.337 -5.547 -5.837 1.00 23.42 C ATOM 31 CZ3 TRP A 12 3.775 -5.141 -7.733 1.00 52.12 C ATOM 32 CH2 TRP A 12 2.818 -5.916 -7.064 1.00 2.12 C ATOM 0 H TRP A 12 4.878 -0.657 -2.919 1.00 35.24 H new ATOM 0 HA TRP A 12 6.734 -2.286 -4.445 1.00 14.31 H new ATOM 0 HB2 TRP A 12 4.493 -0.388 -5.251 1.00 72.41 H new ATOM 0 HB3 TRP A 12 5.383 -1.411 -6.361 1.00 72.41 H new ATOM 0 HD1 TRP A 12 3.247 -1.945 -3.122 1.00 61.53 H new ATOM 0 HE1 TRP A 12 1.870 -4.120 -3.390 1.00 42.22 H new ATOM 0 HE3 TRP A 12 5.002 -3.384 -7.702 1.00 14.24 H new ATOM 0 HZ2 TRP A 12 1.600 -6.146 -5.323 1.00 23.42 H new ATOM 0 HZ3 TRP A 12 4.135 -5.461 -8.700 1.00 52.12 H new ATOM 0 HH2 TRP A 12 2.453 -6.822 -7.526 1.00 2.12 H new ATOM 43 N THR A 13 7.831 -0.407 -5.948 1.00 54.43 N ATOM 44 CA THR A 13 8.792 0.567 -6.451 1.00 15.11 C ATOM 45 C THR A 13 8.587 0.824 -7.940 1.00 32.44 C ATOM 46 O THR A 13 8.712 -0.087 -8.758 1.00 1.31 O ATOM 47 CB THR A 13 10.240 0.099 -6.217 1.00 3.23 C ATOM 48 OG1 THR A 13 10.427 -1.210 -6.766 1.00 42.10 O ATOM 49 CG2 THR A 13 10.570 0.083 -4.732 1.00 4.52 C ATOM 0 H THR A 13 7.695 -1.216 -6.554 1.00 54.43 H new ATOM 0 HA THR A 13 8.623 1.492 -5.899 1.00 15.11 H new ATOM 0 HB THR A 13 10.910 0.800 -6.715 1.00 3.23 H new ATOM 0 HG1 THR A 13 11.320 -1.273 -7.165 1.00 42.10 H new ATOM 0 HG21 THR A 13 11.598 -0.251 -4.591 1.00 4.52 H new ATOM 0 HG22 THR A 13 10.455 1.087 -4.323 1.00 4.52 H new ATOM 0 HG23 THR A 13 9.893 -0.598 -4.216 1.00 4.52 H new ATOM 57 N GLU A 14 8.272 2.069 -8.283 1.00 60.42 N ATOM 58 CA GLU A 14 8.050 2.443 -9.675 1.00 1.42 C ATOM 59 C GLU A 14 9.365 2.463 -10.449 1.00 52.32 C ATOM 60 O GLU A 14 10.232 3.302 -10.201 1.00 20.43 O ATOM 61 CB GLU A 14 7.377 3.815 -9.756 1.00 10.14 C ATOM 62 CG GLU A 14 7.116 4.282 -11.178 1.00 3.32 C ATOM 63 CD GLU A 14 6.711 5.742 -11.247 1.00 65.03 C ATOM 64 OE1 GLU A 14 5.607 6.075 -10.770 1.00 52.33 O ATOM 65 OE2 GLU A 14 7.501 6.551 -11.779 1.00 55.10 O ATOM 0 H GLU A 14 8.165 2.835 -7.617 1.00 60.42 H new ATOM 0 HA GLU A 14 7.395 1.697 -10.125 1.00 1.42 H new ATOM 0 HB2 GLU A 14 6.431 3.779 -9.215 1.00 10.14 H new ATOM 0 HB3 GLU A 14 8.005 4.549 -9.251 1.00 10.14 H new ATOM 0 HG2 GLU A 14 8.014 4.129 -11.777 1.00 3.32 H new ATOM 0 HG3 GLU A 14 6.330 3.669 -11.619 1.00 3.32 H new ATOM 72 N HIS A 15 9.506 1.534 -11.389 1.00 33.43 N ATOM 73 CA HIS A 15 10.714 1.444 -12.200 1.00 64.42 C ATOM 74 C HIS A 15 10.419 1.795 -13.655 1.00 62.33 C ATOM 75 O HIS A 15 9.273 2.057 -14.022 1.00 4.12 O ATOM 76 CB HIS A 15 11.309 0.038 -12.113 1.00 60.31 C ATOM 77 CG HIS A 15 11.918 -0.273 -10.781 1.00 23.42 C ATOM 78 ND1 HIS A 15 13.201 0.096 -10.435 1.00 12.52 N ATOM 79 CD2 HIS A 15 11.413 -0.922 -9.706 1.00 35.22 C ATOM 80 CE1 HIS A 15 13.458 -0.313 -9.205 1.00 42.24 C ATOM 81 NE2 HIS A 15 12.389 -0.933 -8.740 1.00 61.54 N ATOM 0 H HIS A 15 8.798 0.833 -11.608 1.00 33.43 H new ATOM 0 HA HIS A 15 11.437 2.161 -11.811 1.00 64.42 H new ATOM 0 HB2 HIS A 15 10.528 -0.692 -12.326 1.00 60.31 H new ATOM 0 HB3 HIS A 15 12.069 -0.074 -12.886 1.00 60.31 H new ATOM 0 HD1 HIS A 15 13.850 0.605 -11.035 1.00 12.52 H new ATOM 0 HD2 HIS A 15 10.426 -1.352 -9.623 1.00 35.22 H new ATOM 0 HE1 HIS A 15 14.385 -0.165 -8.671 1.00 42.24 H new ATOM 89 N LYS A 16 11.460 1.799 -14.481 1.00 23.51 N ATOM 90 CA LYS A 16 11.314 2.117 -15.896 1.00 71.32 C ATOM 91 C LYS A 16 11.817 0.970 -16.767 1.00 24.23 C ATOM 92 O LYS A 16 12.965 0.542 -16.643 1.00 71.22 O ATOM 93 CB LYS A 16 12.077 3.400 -16.233 1.00 70.22 C ATOM 94 CG LYS A 16 11.446 4.206 -17.356 1.00 23.53 C ATOM 95 CD LYS A 16 10.269 5.028 -16.859 1.00 4.14 C ATOM 96 CE LYS A 16 9.691 5.898 -17.964 1.00 72.00 C ATOM 97 NZ LYS A 16 9.257 7.228 -17.454 1.00 3.04 N ATOM 0 H LYS A 16 12.415 1.585 -14.194 1.00 23.51 H new ATOM 0 HA LYS A 16 10.254 2.267 -16.101 1.00 71.32 H new ATOM 0 HB2 LYS A 16 12.137 4.022 -15.340 1.00 70.22 H new ATOM 0 HB3 LYS A 16 13.099 3.143 -16.512 1.00 70.22 H new ATOM 0 HG2 LYS A 16 12.193 4.867 -17.795 1.00 23.53 H new ATOM 0 HG3 LYS A 16 11.113 3.533 -18.146 1.00 23.53 H new ATOM 0 HD2 LYS A 16 9.495 4.363 -16.476 1.00 4.14 H new ATOM 0 HD3 LYS A 16 10.588 5.657 -16.028 1.00 4.14 H new ATOM 0 HE2 LYS A 16 10.438 6.035 -18.746 1.00 72.00 H new ATOM 0 HE3 LYS A 16 8.842 5.389 -18.420 1.00 72.00 H new ATOM 0 HZ1 LYS A 16 8.869 7.791 -18.238 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 8.526 7.099 -16.726 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 10.072 7.725 -17.042 1.00 3.04 H new ATOM 111 N SER A 17 10.952 0.477 -17.648 1.00 3.45 N ATOM 112 CA SER A 17 11.309 -0.622 -18.537 1.00 40.41 C ATOM 113 C SER A 17 12.360 -0.180 -19.551 1.00 61.41 C ATOM 114 O SER A 17 12.534 1.007 -19.826 1.00 65.02 O ATOM 115 CB SER A 17 10.067 -1.140 -19.265 1.00 44.23 C ATOM 116 OG SER A 17 9.318 -0.072 -19.820 1.00 24.24 O ATOM 0 H SER A 17 9.999 0.821 -17.765 1.00 3.45 H new ATOM 0 HA SER A 17 11.728 -1.426 -17.932 1.00 40.41 H new ATOM 0 HB2 SER A 17 10.366 -1.828 -20.056 1.00 44.23 H new ATOM 0 HB3 SER A 17 9.443 -1.703 -18.571 1.00 44.23 H new ATOM 0 HG SER A 17 8.947 -0.347 -20.685 1.00 24.24 H new ATOM 122 N PRO A 18 13.078 -1.159 -20.121 1.00 64.13 N ATOM 123 CA PRO A 18 14.125 -0.898 -21.114 1.00 54.43 C ATOM 124 C PRO A 18 13.555 -0.409 -22.442 1.00 11.34 C ATOM 125 O PRO A 18 14.300 -0.041 -23.350 1.00 1.42 O ATOM 126 CB PRO A 18 14.795 -2.262 -21.291 1.00 24.25 C ATOM 127 CG PRO A 18 13.746 -3.251 -20.917 1.00 30.34 C ATOM 128 CD PRO A 18 12.924 -2.596 -19.841 1.00 62.50 C ATOM 0 HA PRO A 18 14.807 -0.112 -20.790 1.00 54.43 H new ATOM 0 HB2 PRO A 18 15.129 -2.409 -22.318 1.00 24.25 H new ATOM 0 HB3 PRO A 18 15.674 -2.357 -20.653 1.00 24.25 H new ATOM 0 HG2 PRO A 18 13.128 -3.509 -21.777 1.00 30.34 H new ATOM 0 HG3 PRO A 18 14.194 -4.177 -20.557 1.00 30.34 H new ATOM 0 HD2 PRO A 18 11.880 -2.905 -19.889 1.00 62.50 H new ATOM 0 HD3 PRO A 18 13.287 -2.853 -18.846 1.00 62.50 H new ATOM 136 N ASP A 19 12.231 -0.407 -22.547 1.00 33.31 N ATOM 137 CA ASP A 19 11.561 0.038 -23.763 1.00 50.23 C ATOM 138 C ASP A 19 11.173 1.510 -23.662 1.00 41.12 C ATOM 139 O ASP A 19 11.099 2.213 -24.669 1.00 13.52 O ATOM 140 CB ASP A 19 10.318 -0.813 -24.027 1.00 53.43 C ATOM 141 CG ASP A 19 9.972 -0.891 -25.501 1.00 63.34 C ATOM 142 OD1 ASP A 19 10.907 -0.912 -26.329 1.00 31.50 O ATOM 143 OD2 ASP A 19 8.767 -0.931 -25.827 1.00 42.25 O ATOM 0 H ASP A 19 11.600 -0.709 -21.804 1.00 33.31 H new ATOM 0 HA ASP A 19 12.255 -0.080 -24.595 1.00 50.23 H new ATOM 0 HB2 ASP A 19 10.482 -1.819 -23.641 1.00 53.43 H new ATOM 0 HB3 ASP A 19 9.473 -0.396 -23.480 1.00 53.43 H new ATOM 148 N GLY A 20 10.926 1.969 -22.439 1.00 52.21 N ATOM 149 CA GLY A 20 10.547 3.354 -22.229 1.00 43.41 C ATOM 150 C GLY A 20 9.261 3.491 -21.438 1.00 63.44 C ATOM 151 O GLY A 20 8.714 4.587 -21.314 1.00 24.50 O ATOM 0 H GLY A 20 10.982 1.406 -21.590 1.00 52.21 H new ATOM 0 HA2 GLY A 20 11.350 3.871 -21.703 1.00 43.41 H new ATOM 0 HA3 GLY A 20 10.430 3.846 -23.195 1.00 43.41 H new ATOM 155 N ARG A 21 8.776 2.375 -20.904 1.00 21.30 N ATOM 156 CA ARG A 21 7.545 2.374 -20.124 1.00 35.02 C ATOM 157 C ARG A 21 7.846 2.469 -18.631 1.00 64.11 C ATOM 158 O ARG A 21 8.944 2.859 -18.232 1.00 1.24 O ATOM 159 CB ARG A 21 6.734 1.109 -20.412 1.00 21.24 C ATOM 160 CG ARG A 21 6.836 0.635 -21.852 1.00 61.22 C ATOM 161 CD ARG A 21 6.107 -0.684 -22.058 1.00 10.23 C ATOM 162 NE ARG A 21 5.260 -0.661 -23.247 1.00 34.10 N ATOM 163 CZ ARG A 21 4.395 -1.623 -23.552 1.00 2.52 C ATOM 164 NH1 ARG A 21 4.264 -2.677 -22.759 1.00 2.24 N ATOM 165 NH2 ARG A 21 3.659 -1.530 -24.652 1.00 20.10 N ATOM 0 H ARG A 21 9.217 1.460 -20.997 1.00 21.30 H new ATOM 0 HA ARG A 21 6.960 3.247 -20.415 1.00 35.02 H new ATOM 0 HB2 ARG A 21 7.074 0.312 -19.751 1.00 21.24 H new ATOM 0 HB3 ARG A 21 5.687 1.297 -20.173 1.00 21.24 H new ATOM 0 HG2 ARG A 21 6.417 1.391 -22.516 1.00 61.22 H new ATOM 0 HG3 ARG A 21 7.885 0.518 -22.124 1.00 61.22 H new ATOM 0 HD2 ARG A 21 6.835 -1.490 -22.147 1.00 10.23 H new ATOM 0 HD3 ARG A 21 5.496 -0.901 -21.182 1.00 10.23 H new ATOM 0 HE ARG A 21 5.336 0.137 -23.878 1.00 34.10 H new ATOM 0 HH11 ARG A 21 4.828 -2.751 -21.912 1.00 2.24 H new ATOM 0 HH12 ARG A 21 3.599 -3.414 -22.996 1.00 2.24 H new ATOM 0 HH21 ARG A 21 3.757 -0.720 -25.264 1.00 20.10 H new ATOM 0 HH22 ARG A 21 2.995 -2.269 -24.886 1.00 20.10 H new ATOM 179 N THR A 22 6.865 2.110 -17.810 1.00 34.32 N ATOM 180 CA THR A 22 7.024 2.156 -16.362 1.00 31.31 C ATOM 181 C THR A 22 6.342 0.966 -15.696 1.00 2.24 C ATOM 182 O THR A 22 5.167 0.694 -15.942 1.00 61.41 O ATOM 183 CB THR A 22 6.448 3.458 -15.775 1.00 1.15 C ATOM 184 OG1 THR A 22 7.192 4.583 -16.255 1.00 4.23 O ATOM 185 CG2 THR A 22 6.487 3.430 -14.254 1.00 70.50 C ATOM 0 H THR A 22 5.951 1.784 -18.123 1.00 34.32 H new ATOM 0 HA THR A 22 8.094 2.118 -16.160 1.00 31.31 H new ATOM 0 HB THR A 22 5.410 3.546 -16.095 1.00 1.15 H new ATOM 0 HG1 THR A 22 6.818 5.407 -15.878 1.00 4.23 H new ATOM 0 HG21 THR A 22 6.075 4.360 -13.862 1.00 70.50 H new ATOM 0 HG22 THR A 22 5.896 2.590 -13.890 1.00 70.50 H new ATOM 0 HG23 THR A 22 7.518 3.320 -13.918 1.00 70.50 H new ATOM 193 N TYR A 23 7.086 0.261 -14.850 1.00 40.43 N ATOM 194 CA TYR A 23 6.553 -0.901 -14.149 1.00 42.24 C ATOM 195 C TYR A 23 6.952 -0.879 -12.677 1.00 64.30 C ATOM 196 O TYR A 23 8.094 -0.571 -12.336 1.00 45.41 O ATOM 197 CB TYR A 23 7.050 -2.190 -14.805 1.00 61.22 C ATOM 198 CG TYR A 23 8.489 -2.521 -14.477 1.00 54.14 C ATOM 199 CD1 TYR A 23 9.531 -2.004 -15.236 1.00 4.31 C ATOM 200 CD2 TYR A 23 8.805 -3.350 -13.408 1.00 71.12 C ATOM 201 CE1 TYR A 23 10.847 -2.304 -14.940 1.00 51.14 C ATOM 202 CE2 TYR A 23 10.118 -3.655 -13.104 1.00 53.54 C ATOM 203 CZ TYR A 23 11.135 -3.129 -13.874 1.00 21.54 C ATOM 204 OH TYR A 23 12.444 -3.430 -13.575 1.00 44.21 O ATOM 0 H TYR A 23 8.060 0.474 -14.633 1.00 40.43 H new ATOM 0 HA TYR A 23 5.465 -0.865 -14.212 1.00 42.24 H new ATOM 0 HB2 TYR A 23 6.415 -3.017 -14.489 1.00 61.22 H new ATOM 0 HB3 TYR A 23 6.944 -2.102 -15.886 1.00 61.22 H new ATOM 0 HD1 TYR A 23 9.309 -1.357 -16.072 1.00 4.31 H new ATOM 0 HD2 TYR A 23 8.011 -3.763 -12.804 1.00 71.12 H new ATOM 0 HE1 TYR A 23 11.646 -1.894 -15.541 1.00 51.14 H new ATOM 0 HE2 TYR A 23 10.347 -4.301 -12.269 1.00 53.54 H new ATOM 0 HH TYR A 23 12.588 -4.395 -13.671 1.00 44.21 H new ATOM 214 N TYR A 24 6.003 -1.210 -11.809 1.00 0.02 N ATOM 215 CA TYR A 24 6.253 -1.227 -10.373 1.00 23.55 C ATOM 216 C TYR A 24 6.756 -2.596 -9.924 1.00 34.43 C ATOM 217 O TYR A 24 6.571 -3.596 -10.618 1.00 63.31 O ATOM 218 CB TYR A 24 4.980 -0.863 -9.607 1.00 70.03 C ATOM 219 CG TYR A 24 4.417 0.490 -9.978 1.00 50.33 C ATOM 220 CD1 TYR A 24 3.779 0.689 -11.197 1.00 31.43 C ATOM 221 CD2 TYR A 24 4.524 1.571 -9.111 1.00 72.34 C ATOM 222 CE1 TYR A 24 3.264 1.923 -11.540 1.00 55.54 C ATOM 223 CE2 TYR A 24 4.010 2.809 -9.446 1.00 61.41 C ATOM 224 CZ TYR A 24 3.381 2.980 -10.662 1.00 1.04 C ATOM 225 OH TYR A 24 2.869 4.212 -10.999 1.00 64.04 O ATOM 0 H TYR A 24 5.053 -1.470 -12.075 1.00 0.02 H new ATOM 0 HA TYR A 24 7.023 -0.487 -10.156 1.00 23.55 H new ATOM 0 HB2 TYR A 24 4.224 -1.625 -9.793 1.00 70.03 H new ATOM 0 HB3 TYR A 24 5.192 -0.878 -8.538 1.00 70.03 H new ATOM 0 HD1 TYR A 24 3.685 -0.136 -11.888 1.00 31.43 H new ATOM 0 HD2 TYR A 24 5.017 1.441 -8.159 1.00 72.34 H new ATOM 0 HE1 TYR A 24 2.772 2.060 -12.491 1.00 55.54 H new ATOM 0 HE2 TYR A 24 4.100 3.638 -8.760 1.00 61.41 H new ATOM 0 HH TYR A 24 3.587 4.879 -10.988 1.00 64.04 H new ATOM 235 N TYR A 25 7.391 -2.633 -8.758 1.00 14.24 N ATOM 236 CA TYR A 25 7.922 -3.878 -8.215 1.00 52.41 C ATOM 237 C TYR A 25 7.721 -3.943 -6.704 1.00 74.12 C ATOM 238 O TYR A 25 8.195 -3.081 -5.966 1.00 23.32 O ATOM 239 CB TYR A 25 9.409 -4.011 -8.549 1.00 54.51 C ATOM 240 CG TYR A 25 10.003 -5.341 -8.146 1.00 70.22 C ATOM 241 CD1 TYR A 25 10.284 -5.624 -6.815 1.00 72.21 C ATOM 242 CD2 TYR A 25 10.285 -6.315 -9.096 1.00 52.24 C ATOM 243 CE1 TYR A 25 10.828 -6.838 -6.442 1.00 74.23 C ATOM 244 CE2 TYR A 25 10.827 -7.532 -8.733 1.00 22.14 C ATOM 245 CZ TYR A 25 11.097 -7.789 -7.405 1.00 10.05 C ATOM 246 OH TYR A 25 11.639 -9.000 -7.038 1.00 54.22 O ATOM 0 H TYR A 25 7.551 -1.815 -8.170 1.00 14.24 H new ATOM 0 HA TYR A 25 7.378 -4.705 -8.671 1.00 52.41 H new ATOM 0 HB2 TYR A 25 9.546 -3.871 -9.621 1.00 54.51 H new ATOM 0 HB3 TYR A 25 9.958 -3.212 -8.051 1.00 54.51 H new ATOM 0 HD1 TYR A 25 10.074 -4.882 -6.059 1.00 72.21 H new ATOM 0 HD2 TYR A 25 10.077 -6.117 -10.137 1.00 52.24 H new ATOM 0 HE1 TYR A 25 11.041 -7.041 -5.403 1.00 74.23 H new ATOM 0 HE2 TYR A 25 11.038 -8.278 -9.485 1.00 22.14 H new ATOM 0 HH TYR A 25 11.766 -9.556 -7.835 1.00 54.22 H new ATOM 256 N ASN A 26 7.013 -4.974 -6.252 1.00 42.52 N ATOM 257 CA ASN A 26 6.748 -5.153 -4.829 1.00 62.44 C ATOM 258 C ASN A 26 8.005 -5.612 -4.096 1.00 33.42 C ATOM 259 O ASN A 26 8.475 -6.734 -4.288 1.00 30.31 O ATOM 260 CB ASN A 26 5.624 -6.170 -4.623 1.00 74.13 C ATOM 261 CG ASN A 26 5.013 -6.084 -3.238 1.00 23.33 C ATOM 262 OD1 ASN A 26 5.658 -5.634 -2.290 1.00 54.33 O ATOM 263 ND2 ASN A 26 3.764 -6.518 -3.114 1.00 2.23 N ATOM 0 H ASN A 26 6.613 -5.697 -6.850 1.00 42.52 H new ATOM 0 HA ASN A 26 6.439 -4.192 -4.418 1.00 62.44 H new ATOM 0 HB2 ASN A 26 4.848 -6.006 -5.370 1.00 74.13 H new ATOM 0 HB3 ASN A 26 6.013 -7.175 -4.784 1.00 74.13 H new ATOM 0 HD21 ASN A 26 3.301 -6.486 -2.206 1.00 2.23 H new ATOM 0 HD22 ASN A 26 3.268 -6.883 -3.927 1.00 2.23 H new ATOM 270 N THR A 27 8.545 -4.737 -3.253 1.00 74.22 N ATOM 271 CA THR A 27 9.746 -5.051 -2.491 1.00 24.41 C ATOM 272 C THR A 27 9.402 -5.783 -1.199 1.00 22.13 C ATOM 273 O THR A 27 10.273 -6.034 -0.366 1.00 41.43 O ATOM 274 CB THR A 27 10.544 -3.779 -2.150 1.00 42.30 C ATOM 275 OG1 THR A 27 10.051 -3.202 -0.935 1.00 63.15 O ATOM 276 CG2 THR A 27 10.447 -2.761 -3.276 1.00 52.05 C ATOM 0 H THR A 27 8.169 -3.805 -3.081 1.00 74.22 H new ATOM 0 HA THR A 27 10.359 -5.697 -3.120 1.00 24.41 H new ATOM 0 HB THR A 27 11.590 -4.057 -2.022 1.00 42.30 H new ATOM 0 HG1 THR A 27 9.187 -2.772 -1.104 1.00 63.15 H new ATOM 0 HG21 THR A 27 11.019 -1.871 -3.012 1.00 52.05 H new ATOM 0 HG22 THR A 27 10.850 -3.193 -4.192 1.00 52.05 H new ATOM 0 HG23 THR A 27 9.403 -2.489 -3.431 1.00 52.05 H new ATOM 284 N GLU A 28 8.127 -6.124 -1.038 1.00 42.24 N ATOM 285 CA GLU A 28 7.669 -6.827 0.154 1.00 63.20 C ATOM 286 C GLU A 28 7.280 -8.265 -0.178 1.00 43.12 C ATOM 287 O GLU A 28 7.453 -9.172 0.637 1.00 15.31 O ATOM 288 CB GLU A 28 6.479 -6.097 0.779 1.00 51.53 C ATOM 289 CG GLU A 28 5.757 -6.907 1.842 1.00 72.23 C ATOM 290 CD GLU A 28 5.000 -6.036 2.826 1.00 62.32 C ATOM 291 OE1 GLU A 28 5.429 -4.885 3.049 1.00 11.34 O ATOM 292 OE2 GLU A 28 3.980 -6.506 3.372 1.00 4.33 O ATOM 0 H GLU A 28 7.393 -5.925 -1.718 1.00 42.24 H new ATOM 0 HA GLU A 28 8.490 -6.847 0.870 1.00 63.20 H new ATOM 0 HB2 GLU A 28 6.828 -5.163 1.220 1.00 51.53 H new ATOM 0 HB3 GLU A 28 5.772 -5.833 -0.007 1.00 51.53 H new ATOM 0 HG2 GLU A 28 5.061 -7.593 1.360 1.00 72.23 H new ATOM 0 HG3 GLU A 28 6.481 -7.516 2.384 1.00 72.23 H new ATOM 299 N THR A 29 6.754 -8.466 -1.382 1.00 74.22 N ATOM 300 CA THR A 29 6.338 -9.792 -1.823 1.00 1.22 C ATOM 301 C THR A 29 7.097 -10.218 -3.075 1.00 14.14 C ATOM 302 O THR A 29 6.896 -11.317 -3.591 1.00 74.31 O ATOM 303 CB THR A 29 4.826 -9.840 -2.112 1.00 12.55 C ATOM 304 OG1 THR A 29 4.305 -11.133 -1.786 1.00 25.21 O ATOM 305 CG2 THR A 29 4.544 -9.527 -3.573 1.00 71.24 C ATOM 0 H THR A 29 6.606 -7.727 -2.070 1.00 74.22 H new ATOM 0 HA THR A 29 6.567 -10.481 -1.010 1.00 1.22 H new ATOM 0 HB THR A 29 4.337 -9.086 -1.495 1.00 12.55 H new ATOM 0 HG1 THR A 29 3.343 -11.154 -1.971 1.00 25.21 H new ATOM 0 HG21 THR A 29 3.470 -9.567 -3.753 1.00 71.24 H new ATOM 0 HG22 THR A 29 4.915 -8.530 -3.810 1.00 71.24 H new ATOM 0 HG23 THR A 29 5.045 -10.260 -4.205 1.00 71.24 H new ATOM 313 N LYS A 30 7.970 -9.341 -3.558 1.00 62.55 N ATOM 314 CA LYS A 30 8.761 -9.627 -4.749 1.00 45.04 C ATOM 315 C LYS A 30 7.861 -9.847 -5.961 1.00 3.11 C ATOM 316 O LYS A 30 7.773 -10.956 -6.486 1.00 30.52 O ATOM 317 CB LYS A 30 9.638 -10.861 -4.521 1.00 15.20 C ATOM 318 CG LYS A 30 10.679 -10.674 -3.431 1.00 71.11 C ATOM 319 CD LYS A 30 10.163 -11.143 -2.081 1.00 22.11 C ATOM 320 CE LYS A 30 11.160 -10.848 -0.970 1.00 53.44 C ATOM 321 NZ LYS A 30 10.863 -11.627 0.263 1.00 15.23 N ATOM 0 H LYS A 30 8.148 -8.426 -3.143 1.00 62.55 H new ATOM 0 HA LYS A 30 9.400 -8.766 -4.945 1.00 45.04 H new ATOM 0 HB2 LYS A 30 9.001 -11.707 -4.262 1.00 15.20 H new ATOM 0 HB3 LYS A 30 10.142 -11.116 -5.453 1.00 15.20 H new ATOM 0 HG2 LYS A 30 11.581 -11.228 -3.689 1.00 71.11 H new ATOM 0 HG3 LYS A 30 10.958 -9.622 -3.370 1.00 71.11 H new ATOM 0 HD2 LYS A 30 9.216 -10.651 -1.861 1.00 22.11 H new ATOM 0 HD3 LYS A 30 9.964 -12.214 -2.118 1.00 22.11 H new ATOM 0 HE2 LYS A 30 12.167 -11.083 -1.314 1.00 53.44 H new ATOM 0 HE3 LYS A 30 11.142 -9.783 -0.740 1.00 53.44 H new ATOM 0 HZ1 LYS A 30 11.564 -11.398 0.996 1.00 15.23 H new ATOM 0 HZ2 LYS A 30 9.912 -11.384 0.606 1.00 15.23 H new ATOM 0 HZ3 LYS A 30 10.905 -12.644 0.050 1.00 15.23 H new ATOM 335 N GLN A 31 7.197 -8.783 -6.400 1.00 11.32 N ATOM 336 CA GLN A 31 6.304 -8.861 -7.550 1.00 44.23 C ATOM 337 C GLN A 31 6.584 -7.729 -8.534 1.00 15.15 C ATOM 338 O GLN A 31 7.554 -6.987 -8.382 1.00 12.22 O ATOM 339 CB GLN A 31 4.845 -8.809 -7.095 1.00 1.52 C ATOM 340 CG GLN A 31 4.032 -10.021 -7.519 1.00 14.41 C ATOM 341 CD GLN A 31 2.582 -9.680 -7.804 1.00 42.14 C ATOM 342 OE1 GLN A 31 1.727 -9.766 -6.923 1.00 10.13 O ATOM 343 NE2 GLN A 31 2.298 -9.290 -9.042 1.00 21.14 N ATOM 0 H GLN A 31 7.260 -7.857 -5.977 1.00 11.32 H new ATOM 0 HA GLN A 31 6.485 -9.810 -8.055 1.00 44.23 H new ATOM 0 HB2 GLN A 31 4.815 -8.724 -6.009 1.00 1.52 H new ATOM 0 HB3 GLN A 31 4.379 -7.910 -7.499 1.00 1.52 H new ATOM 0 HG2 GLN A 31 4.480 -10.461 -8.410 1.00 14.41 H new ATOM 0 HG3 GLN A 31 4.076 -10.776 -6.734 1.00 14.41 H new ATOM 0 HE21 GLN A 31 3.038 -9.233 -9.741 1.00 21.14 H new ATOM 0 HE22 GLN A 31 1.340 -9.048 -9.293 1.00 21.14 H new ATOM 352 N SER A 32 5.727 -7.603 -9.542 1.00 13.21 N ATOM 353 CA SER A 32 5.884 -6.564 -10.553 1.00 15.32 C ATOM 354 C SER A 32 4.572 -6.325 -11.294 1.00 54.32 C ATOM 355 O SER A 32 3.700 -7.194 -11.335 1.00 50.32 O ATOM 356 CB SER A 32 6.981 -6.951 -11.546 1.00 53.34 C ATOM 357 OG SER A 32 6.894 -8.322 -11.893 1.00 43.00 O ATOM 0 H SER A 32 4.917 -8.207 -9.680 1.00 13.21 H new ATOM 0 HA SER A 32 6.170 -5.641 -10.049 1.00 15.32 H new ATOM 0 HB2 SER A 32 6.895 -6.339 -12.444 1.00 53.34 H new ATOM 0 HB3 SER A 32 7.959 -6.744 -11.111 1.00 53.34 H new ATOM 0 HG SER A 32 7.691 -8.582 -12.400 1.00 43.00 H new ATOM 363 N THR A 33 4.438 -5.139 -11.880 1.00 13.30 N ATOM 364 CA THR A 33 3.233 -4.783 -12.619 1.00 41.00 C ATOM 365 C THR A 33 3.460 -3.543 -13.476 1.00 13.44 C ATOM 366 O THR A 33 4.413 -2.794 -13.260 1.00 51.03 O ATOM 367 CB THR A 33 2.047 -4.528 -11.670 1.00 53.13 C ATOM 368 OG1 THR A 33 0.882 -4.175 -12.426 1.00 24.34 O ATOM 369 CG2 THR A 33 2.372 -3.417 -10.683 1.00 24.51 C ATOM 0 H THR A 33 5.150 -4.409 -11.857 1.00 13.30 H new ATOM 0 HA THR A 33 2.996 -5.629 -13.265 1.00 41.00 H new ATOM 0 HB THR A 33 1.854 -5.444 -11.111 1.00 53.13 H new ATOM 0 HG1 THR A 33 0.081 -4.326 -11.882 1.00 24.34 H new ATOM 0 HG21 THR A 33 1.519 -3.255 -10.024 1.00 24.51 H new ATOM 0 HG22 THR A 33 3.241 -3.700 -10.089 1.00 24.51 H new ATOM 0 HG23 THR A 33 2.589 -2.498 -11.228 1.00 24.51 H new ATOM 377 N TRP A 34 2.578 -3.331 -14.446 1.00 44.12 N ATOM 378 CA TRP A 34 2.683 -2.179 -15.335 1.00 72.33 C ATOM 379 C TRP A 34 1.790 -1.040 -14.857 1.00 2.40 C ATOM 380 O TRP A 34 1.790 0.045 -15.438 1.00 11.22 O ATOM 381 CB TRP A 34 2.304 -2.576 -16.763 1.00 51.42 C ATOM 382 CG TRP A 34 3.311 -3.472 -17.418 1.00 41.31 C ATOM 383 CD1 TRP A 34 3.162 -4.798 -17.708 1.00 41.11 C ATOM 384 CD2 TRP A 34 4.622 -3.107 -17.862 1.00 43.42 C ATOM 385 NE1 TRP A 34 4.302 -5.279 -18.306 1.00 31.32 N ATOM 386 CE2 TRP A 34 5.212 -4.261 -18.413 1.00 23.45 C ATOM 387 CE3 TRP A 34 5.355 -1.917 -17.851 1.00 13.45 C ATOM 388 CZ2 TRP A 34 6.499 -4.258 -18.944 1.00 23.43 C ATOM 389 CZ3 TRP A 34 6.632 -1.915 -18.378 1.00 20.43 C ATOM 390 CH2 TRP A 34 7.194 -3.079 -18.919 1.00 74.50 C ATOM 0 H TRP A 34 1.783 -3.941 -14.637 1.00 44.12 H new ATOM 0 HA TRP A 34 3.717 -1.834 -15.323 1.00 72.33 H new ATOM 0 HB2 TRP A 34 1.337 -3.078 -16.748 1.00 51.42 H new ATOM 0 HB3 TRP A 34 2.186 -1.674 -17.364 1.00 51.42 H new ATOM 0 HD1 TRP A 34 2.278 -5.383 -17.498 1.00 41.11 H new ATOM 0 HE1 TRP A 34 4.447 -6.239 -18.619 1.00 31.32 H new ATOM 0 HE3 TRP A 34 4.930 -1.014 -17.437 1.00 13.45 H new ATOM 0 HZ2 TRP A 34 6.934 -5.154 -19.361 1.00 23.43 H new ATOM 0 HZ3 TRP A 34 7.207 -1.001 -18.373 1.00 20.43 H new ATOM 0 HH2 TRP A 34 8.195 -3.045 -19.324 1.00 74.50 H new ATOM 401 N GLU A 35 1.032 -1.293 -13.795 1.00 74.22 N ATOM 402 CA GLU A 35 0.134 -0.287 -13.240 1.00 41.45 C ATOM 403 C GLU A 35 0.529 0.065 -11.809 1.00 44.32 C ATOM 404 O GLU A 35 1.242 -0.689 -11.146 1.00 42.42 O ATOM 405 CB GLU A 35 -1.312 -0.787 -13.274 1.00 3.44 C ATOM 406 CG GLU A 35 -1.465 -2.236 -12.842 1.00 43.44 C ATOM 407 CD GLU A 35 -2.915 -2.671 -12.763 1.00 51.50 C ATOM 408 OE1 GLU A 35 -3.799 -1.789 -12.740 1.00 31.05 O ATOM 409 OE2 GLU A 35 -3.166 -3.894 -12.725 1.00 2.53 O ATOM 0 H GLU A 35 1.022 -2.186 -13.302 1.00 74.22 H new ATOM 0 HA GLU A 35 0.214 0.612 -13.852 1.00 41.45 H new ATOM 0 HB2 GLU A 35 -1.921 -0.157 -12.625 1.00 3.44 H new ATOM 0 HB3 GLU A 35 -1.703 -0.675 -14.285 1.00 3.44 H new ATOM 0 HG2 GLU A 35 -0.935 -2.879 -13.545 1.00 43.44 H new ATOM 0 HG3 GLU A 35 -0.995 -2.372 -11.868 1.00 43.44 H new ATOM 509 N ALA B 4 18.635 -3.350 -12.086 1.00 52.43 N ATOM 510 CA ALA B 4 17.203 -3.158 -11.889 1.00 63.41 C ATOM 511 C ALA B 4 16.476 -4.496 -11.815 1.00 31.54 C ATOM 512 O ALA B 4 16.980 -5.530 -12.255 1.00 1.15 O ATOM 513 CB ALA B 4 16.626 -2.303 -13.007 1.00 61.13 C ATOM 0 HA ALA B 4 17.058 -2.641 -10.940 1.00 63.41 H new ATOM 0 HB1 ALA B 4 15.556 -2.168 -12.847 1.00 61.13 H new ATOM 0 HB2 ALA B 4 17.118 -1.330 -13.012 1.00 61.13 H new ATOM 0 HB3 ALA B 4 16.790 -2.797 -13.965 1.00 61.13 H new ATOM 519 N PRO B 5 15.262 -4.480 -11.244 1.00 60.11 N ATOM 520 CA PRO B 5 14.439 -5.685 -11.098 1.00 45.35 C ATOM 521 C PRO B 5 13.912 -6.191 -12.436 1.00 73.53 C ATOM 522 O PRO B 5 13.994 -5.513 -13.461 1.00 34.15 O ATOM 523 CB PRO B 5 13.284 -5.220 -10.209 1.00 54.52 C ATOM 524 CG PRO B 5 13.192 -3.751 -10.444 1.00 23.21 C ATOM 525 CD PRO B 5 14.599 -3.284 -10.698 1.00 31.22 C ATOM 0 HA PRO B 5 15.005 -6.518 -10.682 1.00 45.35 H new ATOM 0 HB2 PRO B 5 12.354 -5.722 -10.474 1.00 54.52 H new ATOM 0 HB3 PRO B 5 13.478 -5.442 -9.160 1.00 54.52 H new ATOM 0 HG2 PRO B 5 12.548 -3.531 -11.296 1.00 23.21 H new ATOM 0 HG3 PRO B 5 12.762 -3.244 -9.580 1.00 23.21 H new ATOM 0 HD2 PRO B 5 14.625 -2.453 -11.403 1.00 31.22 H new ATOM 0 HD3 PRO B 5 15.080 -2.941 -9.782 1.00 31.22 H new ATOM 533 N PRO B 6 13.356 -7.412 -12.430 1.00 62.31 N ATOM 534 CA PRO B 6 12.803 -8.036 -13.636 1.00 20.43 C ATOM 535 C PRO B 6 11.526 -7.351 -14.110 1.00 2.32 C ATOM 536 O PRO B 6 10.982 -6.485 -13.422 1.00 61.44 O ATOM 537 CB PRO B 6 12.506 -9.470 -13.188 1.00 53.15 C ATOM 538 CG PRO B 6 12.309 -9.374 -11.715 1.00 2.12 C ATOM 539 CD PRO B 6 13.225 -8.277 -11.246 1.00 32.24 C ATOM 0 HA PRO B 6 13.490 -7.971 -14.480 1.00 20.43 H new ATOM 0 HB2 PRO B 6 11.617 -9.863 -13.681 1.00 53.15 H new ATOM 0 HB3 PRO B 6 13.330 -10.140 -13.434 1.00 53.15 H new ATOM 0 HG2 PRO B 6 11.271 -9.145 -11.474 1.00 2.12 H new ATOM 0 HG3 PRO B 6 12.549 -10.318 -11.227 1.00 2.12 H new ATOM 0 HD2 PRO B 6 12.804 -7.737 -10.398 1.00 32.24 H new ATOM 0 HD3 PRO B 6 14.190 -8.669 -10.926 1.00 32.24 H new ATOM 547 N LEU B 7 11.052 -7.742 -15.287 1.00 64.14 N ATOM 548 CA LEU B 7 9.838 -7.165 -15.854 1.00 20.14 C ATOM 549 C LEU B 7 8.617 -8.008 -15.498 1.00 4.35 C ATOM 550 O LEU B 7 8.684 -9.234 -15.407 1.00 11.21 O ATOM 551 CB LEU B 7 9.966 -7.049 -17.373 1.00 53.45 C ATOM 552 CG LEU B 7 9.896 -5.633 -17.946 1.00 51.34 C ATOM 553 CD1 LEU B 7 10.855 -4.711 -17.209 1.00 15.40 C ATOM 554 CD2 LEU B 7 10.204 -5.644 -19.436 1.00 65.45 C ATOM 0 H LEU B 7 11.490 -8.457 -15.868 1.00 64.14 H new ATOM 0 HA LEU B 7 9.706 -6.170 -15.430 1.00 20.14 H new ATOM 0 HB2 LEU B 7 10.915 -7.494 -17.673 1.00 53.45 H new ATOM 0 HB3 LEU B 7 9.176 -7.644 -17.831 1.00 53.45 H new ATOM 0 HG LEU B 7 8.883 -5.256 -17.808 1.00 51.34 H new ATOM 0 HD11 LEU B 7 10.791 -3.708 -17.630 1.00 15.40 H new ATOM 0 HD12 LEU B 7 10.589 -4.678 -16.153 1.00 15.40 H new ATOM 0 HD13 LEU B 7 11.873 -5.085 -17.315 1.00 15.40 H new ATOM 0 HD21 LEU B 7 10.149 -4.628 -19.826 1.00 65.45 H new ATOM 0 HD22 LEU B 7 11.206 -6.041 -19.597 1.00 65.45 H new ATOM 0 HD23 LEU B 7 9.477 -6.271 -19.953 1.00 65.45 H new ATOM 566 N PRO B 8 7.474 -7.337 -15.292 1.00 43.25 N ATOM 567 CA PRO B 8 6.216 -8.004 -14.946 1.00 31.20 C ATOM 568 C PRO B 8 5.648 -8.811 -16.109 1.00 23.03 C ATOM 569 O PRO B 8 4.776 -9.659 -15.921 1.00 14.32 O ATOM 570 CB PRO B 8 5.283 -6.842 -14.596 1.00 30.34 C ATOM 571 CG PRO B 8 5.832 -5.677 -15.344 1.00 11.23 C ATOM 572 CD PRO B 8 7.322 -5.875 -15.384 1.00 11.03 C ATOM 0 HA PRO B 8 6.346 -8.723 -14.138 1.00 31.20 H new ATOM 0 HB2 PRO B 8 4.256 -7.055 -14.893 1.00 30.34 H new ATOM 0 HB3 PRO B 8 5.271 -6.653 -13.523 1.00 30.34 H new ATOM 0 HG2 PRO B 8 5.418 -5.629 -16.351 1.00 11.23 H new ATOM 0 HG3 PRO B 8 5.576 -4.740 -14.849 1.00 11.23 H new ATOM 0 HD2 PRO B 8 7.755 -5.483 -16.304 1.00 11.03 H new ATOM 0 HD3 PRO B 8 7.817 -5.367 -14.557 1.00 11.03 H new