USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 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 1 SER N :NH3+ 152:sc= 0.21 (180deg=0.00685) USER MOD Set 1.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 1 SER OG : rot 180:sc= 0.00679 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -42:sc= 0.0257 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 SER OG : rot -120:sc= -1.52 USER MOD Single : A 20 THR OG1 : rot -57:sc= 0.901 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.576 -0.127 -2.118 1.00 54.10 N ATOM 2 CA SER A 1 2.097 -0.748 -3.348 1.00 3.33 C ATOM 3 C SER A 1 3.155 -1.678 -3.934 1.00 1.13 C ATOM 4 O SER A 1 4.241 -1.240 -4.314 1.00 52.42 O ATOM 5 CB SER A 1 1.721 0.324 -4.372 1.00 54.32 C ATOM 6 OG SER A 1 1.170 1.466 -3.737 1.00 64.53 O ATOM 0 H1 SER A 1 2.112 0.795 -1.991 1.00 54.10 H new ATOM 0 H2 SER A 1 2.352 -0.741 -1.309 1.00 54.10 H new ATOM 0 H3 SER A 1 3.606 0.008 -2.176 1.00 54.10 H new ATOM 0 HA SER A 1 1.212 -1.338 -3.108 1.00 3.33 H new ATOM 0 HB2 SER A 1 2.604 0.612 -4.942 1.00 54.32 H new ATOM 0 HB3 SER A 1 1.002 -0.084 -5.082 1.00 54.32 H new ATOM 0 HG SER A 1 0.940 2.137 -4.413 1.00 64.53 H new ATOM 12 N ARG A 2 2.830 -2.965 -4.003 1.00 14.42 N ATOM 13 CA ARG A 2 3.751 -3.958 -4.541 1.00 2.11 C ATOM 14 C ARG A 2 5.091 -3.907 -3.813 1.00 22.12 C ATOM 15 O ARG A 2 6.145 -4.105 -4.417 1.00 42.11 O ATOM 16 CB ARG A 2 3.963 -3.729 -6.039 1.00 24.44 C ATOM 17 CG ARG A 2 2.698 -3.892 -6.865 1.00 22.41 C ATOM 18 CD ARG A 2 2.912 -3.451 -8.304 1.00 62.43 C ATOM 19 NE ARG A 2 1.649 -3.280 -9.018 1.00 25.11 N ATOM 20 CZ ARG A 2 1.570 -3.001 -10.314 1.00 72.52 C ATOM 21 NH1 ARG A 2 2.674 -2.864 -11.035 1.00 50.22 N ATOM 22 NH2 ARG A 2 0.384 -2.860 -10.892 1.00 73.51 N ATOM 0 H ARG A 2 1.935 -3.344 -3.693 1.00 14.42 H new ATOM 0 HA ARG A 2 3.312 -4.944 -4.390 1.00 2.11 H new ATOM 0 HB2 ARG A 2 4.360 -2.725 -6.192 1.00 24.44 H new ATOM 0 HB3 ARG A 2 4.716 -4.428 -6.402 1.00 24.44 H new ATOM 0 HG2 ARG A 2 2.382 -4.935 -6.846 1.00 22.41 H new ATOM 0 HG3 ARG A 2 1.893 -3.307 -6.420 1.00 22.41 H new ATOM 0 HD2 ARG A 2 3.466 -2.512 -8.317 1.00 62.43 H new ATOM 0 HD3 ARG A 2 3.524 -4.189 -8.822 1.00 62.43 H new ATOM 0 HE ARG A 2 0.781 -3.380 -8.493 1.00 25.11 H new ATOM 0 HH11 ARG A 2 3.588 -2.973 -10.595 1.00 50.22 H new ATOM 0 HH12 ARG A 2 2.610 -2.650 -12.030 1.00 50.22 H new ATOM 0 HH21 ARG A 2 -0.468 -2.966 -10.341 1.00 73.51 H new ATOM 0 HH22 ARG A 2 0.324 -2.646 -11.887 1.00 73.51 H new ATOM 36 N SER A 3 5.042 -3.640 -2.512 1.00 21.24 N ATOM 37 CA SER A 3 6.252 -3.559 -1.702 1.00 0.12 C ATOM 38 C SER A 3 6.669 -4.941 -1.208 1.00 0.11 C ATOM 39 O SER A 3 7.853 -5.208 -1.003 1.00 41.12 O ATOM 40 CB SER A 3 6.032 -2.624 -0.511 1.00 21.22 C ATOM 41 OG SER A 3 5.615 -1.340 -0.941 1.00 1.14 O ATOM 0 H SER A 3 4.177 -3.476 -1.996 1.00 21.24 H new ATOM 0 HA SER A 3 7.051 -3.159 -2.326 1.00 0.12 H new ATOM 0 HB2 SER A 3 5.282 -3.049 0.155 1.00 21.22 H new ATOM 0 HB3 SER A 3 6.955 -2.537 0.062 1.00 21.22 H new ATOM 0 HG SER A 3 5.480 -0.762 -0.161 1.00 1.14 H new ATOM 47 N SER A 4 5.687 -5.816 -1.019 1.00 34.13 N ATOM 48 CA SER A 4 5.950 -7.170 -0.545 1.00 53.11 C ATOM 49 C SER A 4 6.813 -7.936 -1.542 1.00 64.15 C ATOM 50 O SER A 4 7.392 -8.972 -1.213 1.00 24.11 O ATOM 51 CB SER A 4 4.634 -7.916 -0.313 1.00 65.43 C ATOM 52 OG SER A 4 3.861 -7.286 0.693 1.00 71.11 O ATOM 0 H SER A 4 4.702 -5.612 -1.187 1.00 34.13 H new ATOM 0 HA SER A 4 6.491 -7.100 0.399 1.00 53.11 H new ATOM 0 HB2 SER A 4 4.065 -7.954 -1.242 1.00 65.43 H new ATOM 0 HB3 SER A 4 4.842 -8.946 -0.024 1.00 65.43 H new ATOM 0 HG SER A 4 3.025 -7.781 0.821 1.00 71.11 H new ATOM 58 N LEU A 5 6.895 -7.419 -2.764 1.00 24.35 N ATOM 59 CA LEU A 5 7.688 -8.053 -3.811 1.00 63.50 C ATOM 60 C LEU A 5 8.838 -7.150 -4.246 1.00 74.13 C ATOM 61 O LEU A 5 9.931 -7.625 -4.556 1.00 15.13 O ATOM 62 CB LEU A 5 6.805 -8.390 -5.014 1.00 11.52 C ATOM 63 CG LEU A 5 5.412 -8.933 -4.693 1.00 2.12 C ATOM 64 CD1 LEU A 5 4.347 -7.900 -5.024 1.00 54.24 C ATOM 65 CD2 LEU A 5 5.157 -10.227 -5.451 1.00 31.40 C ATOM 0 H LEU A 5 6.422 -6.563 -3.053 1.00 24.35 H new ATOM 0 HA LEU A 5 8.107 -8.974 -3.407 1.00 63.50 H new ATOM 0 HB2 LEU A 5 6.692 -7.491 -5.620 1.00 11.52 H new ATOM 0 HB3 LEU A 5 7.327 -9.124 -5.628 1.00 11.52 H new ATOM 0 HG LEU A 5 5.363 -9.145 -3.625 1.00 2.12 H new ATOM 0 HD11 LEU A 5 3.362 -8.304 -4.789 1.00 54.24 H new ATOM 0 HD12 LEU A 5 4.519 -6.999 -4.436 1.00 54.24 H new ATOM 0 HD13 LEU A 5 4.395 -7.655 -6.085 1.00 54.24 H new ATOM 0 HD21 LEU A 5 4.161 -10.599 -5.211 1.00 31.40 H new ATOM 0 HD22 LEU A 5 5.226 -10.040 -6.523 1.00 31.40 H new ATOM 0 HD23 LEU A 5 5.901 -10.970 -5.164 1.00 31.40 H new ATOM 77 N ARG A 6 8.583 -5.846 -4.266 1.00 4.32 N ATOM 78 CA ARG A 6 9.597 -4.876 -4.662 1.00 41.30 C ATOM 79 C ARG A 6 10.563 -4.599 -3.514 1.00 10.14 C ATOM 80 O ARG A 6 11.566 -3.907 -3.686 1.00 63.03 O ATOM 81 CB ARG A 6 8.937 -3.571 -5.113 1.00 32.42 C ATOM 82 CG ARG A 6 9.834 -2.702 -5.979 1.00 74.42 C ATOM 83 CD ARG A 6 9.024 -1.878 -6.968 1.00 70.30 C ATOM 84 NE ARG A 6 9.871 -1.245 -7.975 1.00 73.24 N ATOM 85 CZ ARG A 6 9.496 -0.192 -8.694 1.00 24.42 C ATOM 86 NH1 ARG A 6 8.296 0.343 -8.516 1.00 64.32 N ATOM 87 NH2 ARG A 6 10.323 0.328 -9.592 1.00 24.33 N ATOM 0 H ARG A 6 7.684 -5.437 -4.013 1.00 4.32 H new ATOM 0 HA ARG A 6 10.160 -5.297 -5.495 1.00 41.30 H new ATOM 0 HB2 ARG A 6 8.028 -3.806 -5.667 1.00 32.42 H new ATOM 0 HB3 ARG A 6 8.636 -3.003 -4.233 1.00 32.42 H new ATOM 0 HG2 ARG A 6 10.421 -2.038 -5.345 1.00 74.42 H new ATOM 0 HG3 ARG A 6 10.540 -3.332 -6.520 1.00 74.42 H new ATOM 0 HD2 ARG A 6 8.292 -2.519 -7.460 1.00 70.30 H new ATOM 0 HD3 ARG A 6 8.466 -1.112 -6.430 1.00 70.30 H new ATOM 0 HE ARG A 6 10.801 -1.632 -8.135 1.00 73.24 H new ATOM 0 HH11 ARG A 6 7.658 -0.054 -7.826 1.00 64.32 H new ATOM 0 HH12 ARG A 6 8.011 1.151 -9.069 1.00 64.32 H new ATOM 0 HH21 ARG A 6 11.247 -0.080 -9.731 1.00 24.33 H new ATOM 0 HH22 ARG A 6 10.034 1.136 -10.143 1.00 24.33 H new ATOM 101 N SER A 7 10.252 -5.144 -2.342 1.00 4.54 N ATOM 102 CA SER A 7 11.090 -4.952 -1.164 1.00 2.24 C ATOM 103 C SER A 7 11.515 -6.294 -0.575 1.00 42.31 C ATOM 104 O SER A 7 12.377 -6.354 0.302 1.00 62.21 O ATOM 105 CB SER A 7 10.344 -4.133 -0.109 1.00 12.14 C ATOM 106 OG SER A 7 11.244 -3.567 0.828 1.00 13.03 O ATOM 0 H SER A 7 9.426 -5.722 -2.183 1.00 4.54 H new ATOM 0 HA SER A 7 11.984 -4.409 -1.470 1.00 2.24 H new ATOM 0 HB2 SER A 7 9.774 -3.341 -0.595 1.00 12.14 H new ATOM 0 HB3 SER A 7 9.627 -4.769 0.410 1.00 12.14 H new ATOM 0 HG SER A 7 11.924 -4.230 1.071 1.00 13.03 H new ATOM 112 N ARG A 8 10.904 -7.368 -1.064 1.00 52.52 N ATOM 113 CA ARG A 8 11.217 -8.709 -0.587 1.00 0.02 C ATOM 114 C ARG A 8 12.707 -9.004 -0.734 1.00 32.40 C ATOM 115 O ARG A 8 13.313 -9.636 0.132 1.00 53.32 O ATOM 116 CB ARG A 8 10.401 -9.750 -1.355 1.00 64.33 C ATOM 117 CG ARG A 8 11.072 -11.112 -1.434 1.00 34.23 C ATOM 118 CD ARG A 8 11.943 -11.233 -2.674 1.00 23.52 C ATOM 119 NE ARG A 8 11.564 -12.377 -3.499 1.00 64.05 N ATOM 120 CZ ARG A 8 10.556 -12.357 -4.364 1.00 63.22 C ATOM 121 NH1 ARG A 8 9.830 -11.258 -4.516 1.00 22.20 N ATOM 122 NH2 ARG A 8 10.273 -13.438 -5.080 1.00 21.12 N ATOM 0 H ARG A 8 10.189 -7.335 -1.791 1.00 52.52 H new ATOM 0 HA ARG A 8 10.957 -8.762 0.470 1.00 0.02 H new ATOM 0 HB2 ARG A 8 9.428 -9.861 -0.877 1.00 64.33 H new ATOM 0 HB3 ARG A 8 10.220 -9.384 -2.366 1.00 64.33 H new ATOM 0 HG2 ARG A 8 11.680 -11.271 -0.544 1.00 34.23 H new ATOM 0 HG3 ARG A 8 10.312 -11.893 -1.444 1.00 34.23 H new ATOM 0 HD2 ARG A 8 11.864 -10.319 -3.263 1.00 23.52 H new ATOM 0 HD3 ARG A 8 12.987 -11.331 -2.376 1.00 23.52 H new ATOM 0 HE ARG A 8 12.103 -13.238 -3.406 1.00 64.05 H new ATOM 0 HH11 ARG A 8 10.045 -10.425 -3.968 1.00 22.20 H new ATOM 0 HH12 ARG A 8 9.057 -11.246 -5.181 1.00 22.20 H new ATOM 0 HH21 ARG A 8 10.830 -14.285 -4.966 1.00 21.12 H new ATOM 0 HH22 ARG A 8 9.499 -13.422 -5.744 1.00 21.12 H new ATOM 136 N TRP A 9 13.290 -8.544 -1.835 1.00 74.30 N ATOM 137 CA TRP A 9 14.708 -8.760 -2.096 1.00 4.13 C ATOM 138 C TRP A 9 15.568 -7.997 -1.094 1.00 30.24 C ATOM 139 O TRP A 9 16.778 -8.204 -1.015 1.00 61.33 O ATOM 140 CB TRP A 9 15.058 -8.326 -3.520 1.00 72.32 C ATOM 141 CG TRP A 9 13.973 -8.616 -4.513 1.00 33.45 C ATOM 142 CD1 TRP A 9 13.035 -7.741 -4.981 1.00 44.24 C ATOM 143 CD2 TRP A 9 13.712 -9.869 -5.156 1.00 1.32 C ATOM 144 NE1 TRP A 9 12.208 -8.373 -5.877 1.00 73.44 N ATOM 145 CE2 TRP A 9 12.602 -9.679 -6.003 1.00 24.15 C ATOM 146 CE3 TRP A 9 14.309 -11.131 -5.101 1.00 2.14 C ATOM 147 CZ2 TRP A 9 12.079 -10.705 -6.785 1.00 25.32 C ATOM 148 CZ3 TRP A 9 13.789 -12.148 -5.877 1.00 72.44 C ATOM 149 CH2 TRP A 9 12.684 -11.931 -6.711 1.00 13.10 C ATOM 0 H TRP A 9 12.803 -8.019 -2.561 1.00 74.30 H new ATOM 0 HA TRP A 9 14.913 -9.825 -1.987 1.00 4.13 H new ATOM 0 HB2 TRP A 9 15.269 -7.257 -3.525 1.00 72.32 H new ATOM 0 HB3 TRP A 9 15.971 -8.832 -3.832 1.00 72.32 H new ATOM 0 HD1 TRP A 9 12.955 -6.704 -4.689 1.00 44.24 H new ATOM 0 HE1 TRP A 9 11.427 -7.940 -6.369 1.00 73.44 H new ATOM 0 HE3 TRP A 9 15.162 -11.308 -4.463 1.00 2.14 H new ATOM 0 HZ2 TRP A 9 11.226 -10.540 -7.427 1.00 25.32 H new ATOM 0 HZ3 TRP A 9 14.242 -13.128 -5.841 1.00 72.44 H new ATOM 0 HH2 TRP A 9 12.302 -12.747 -7.307 1.00 13.10 H new ATOM 160 N GLY A 10 14.934 -7.114 -0.328 1.00 43.31 N ATOM 161 CA GLY A 10 15.658 -6.334 0.659 1.00 13.20 C ATOM 162 C GLY A 10 16.149 -7.178 1.818 1.00 11.13 C ATOM 163 O GLY A 10 17.347 -7.223 2.098 1.00 70.31 O ATOM 0 H GLY A 10 13.933 -6.925 -0.373 1.00 43.31 H new ATOM 0 HA2 GLY A 10 16.509 -5.849 0.181 1.00 13.20 H new ATOM 0 HA3 GLY A 10 15.011 -5.543 1.038 1.00 13.20 H new ATOM 167 N ARG A 11 15.222 -7.847 2.496 1.00 53.12 N ATOM 168 CA ARG A 11 15.567 -8.691 3.633 1.00 32.02 C ATOM 169 C ARG A 11 15.962 -10.091 3.171 1.00 13.35 C ATOM 170 O ARG A 11 16.755 -10.770 3.823 1.00 31.25 O ATOM 171 CB ARG A 11 14.390 -8.777 4.607 1.00 3.24 C ATOM 172 CG ARG A 11 14.783 -9.255 5.996 1.00 52.03 C ATOM 173 CD ARG A 11 13.563 -9.643 6.817 1.00 60.13 C ATOM 174 NE ARG A 11 12.957 -8.489 7.475 1.00 32.24 N ATOM 175 CZ ARG A 11 12.119 -8.585 8.502 1.00 70.13 C ATOM 176 NH1 ARG A 11 11.790 -9.775 8.984 1.00 22.44 N ATOM 177 NH2 ARG A 11 11.609 -7.489 9.048 1.00 54.33 N ATOM 0 H ARG A 11 14.226 -7.821 2.277 1.00 53.12 H new ATOM 0 HA ARG A 11 16.419 -8.241 4.142 1.00 32.02 H new ATOM 0 HB2 ARG A 11 13.924 -7.795 4.688 1.00 3.24 H new ATOM 0 HB3 ARG A 11 13.639 -9.453 4.198 1.00 3.24 H new ATOM 0 HG2 ARG A 11 15.453 -10.110 5.912 1.00 52.03 H new ATOM 0 HG3 ARG A 11 15.334 -8.468 6.511 1.00 52.03 H new ATOM 0 HD2 ARG A 11 12.827 -10.119 6.169 1.00 60.13 H new ATOM 0 HD3 ARG A 11 13.850 -10.379 7.568 1.00 60.13 H new ATOM 0 HE ARG A 11 13.189 -7.559 7.128 1.00 32.24 H new ATOM 0 HH11 ARG A 11 12.180 -10.620 8.567 1.00 22.44 H new ATOM 0 HH12 ARG A 11 11.147 -9.846 9.772 1.00 22.44 H new ATOM 0 HH21 ARG A 11 11.860 -6.572 8.680 1.00 54.33 H new ATOM 0 HH22 ARG A 11 10.966 -7.564 9.836 1.00 54.33 H new ATOM 191 N PHE A 12 15.403 -10.516 2.043 1.00 14.33 N ATOM 192 CA PHE A 12 15.695 -11.835 1.495 1.00 50.11 C ATOM 193 C PHE A 12 17.167 -11.950 1.111 1.00 63.21 C ATOM 194 O PHE A 12 17.837 -12.923 1.459 1.00 23.43 O ATOM 195 CB PHE A 12 14.815 -12.109 0.274 1.00 72.42 C ATOM 196 CG PHE A 12 14.914 -13.520 -0.232 1.00 32.44 C ATOM 197 CD1 PHE A 12 14.834 -14.591 0.644 1.00 35.10 C ATOM 198 CD2 PHE A 12 15.088 -13.776 -1.582 1.00 52.23 C ATOM 199 CE1 PHE A 12 14.924 -15.891 0.182 1.00 11.23 C ATOM 200 CE2 PHE A 12 15.178 -15.073 -2.050 1.00 24.32 C ATOM 201 CZ PHE A 12 15.098 -16.132 -1.166 1.00 54.04 C ATOM 0 H PHE A 12 14.745 -9.966 1.491 1.00 14.33 H new ATOM 0 HA PHE A 12 15.479 -12.577 2.264 1.00 50.11 H new ATOM 0 HB2 PHE A 12 13.777 -11.895 0.529 1.00 72.42 H new ATOM 0 HB3 PHE A 12 15.095 -11.424 -0.526 1.00 72.42 H new ATOM 0 HD1 PHE A 12 14.700 -14.408 1.700 1.00 35.10 H new ATOM 0 HD2 PHE A 12 15.154 -12.952 -2.277 1.00 52.23 H new ATOM 0 HE1 PHE A 12 14.858 -16.717 0.875 1.00 11.23 H new ATOM 0 HE2 PHE A 12 15.311 -15.259 -3.106 1.00 24.32 H new ATOM 0 HZ PHE A 12 15.171 -17.146 -1.529 1.00 54.04 H new ATOM 211 N LEU A 13 17.664 -10.951 0.391 1.00 44.14 N ATOM 212 CA LEU A 13 19.058 -10.939 -0.042 1.00 55.12 C ATOM 213 C LEU A 13 19.998 -11.133 1.143 1.00 13.42 C ATOM 214 O LEU A 13 21.024 -11.804 1.032 1.00 45.11 O ATOM 215 CB LEU A 13 19.380 -9.624 -0.754 1.00 12.43 C ATOM 216 CG LEU A 13 19.019 -9.558 -2.238 1.00 44.22 C ATOM 217 CD1 LEU A 13 20.231 -9.886 -3.097 1.00 21.13 C ATOM 218 CD2 LEU A 13 17.870 -10.505 -2.551 1.00 11.25 C ATOM 0 H LEU A 13 17.123 -10.139 0.094 1.00 44.14 H new ATOM 0 HA LEU A 13 19.204 -11.766 -0.737 1.00 55.12 H new ATOM 0 HB2 LEU A 13 18.859 -8.818 -0.238 1.00 12.43 H new ATOM 0 HB3 LEU A 13 20.448 -9.431 -0.652 1.00 12.43 H new ATOM 0 HG LEU A 13 18.699 -8.542 -2.469 1.00 44.22 H new ATOM 0 HD11 LEU A 13 19.955 -9.834 -4.150 1.00 21.13 H new ATOM 0 HD12 LEU A 13 21.026 -9.168 -2.894 1.00 21.13 H new ATOM 0 HD13 LEU A 13 20.582 -10.891 -2.863 1.00 21.13 H new ATOM 0 HD21 LEU A 13 17.627 -10.444 -3.612 1.00 11.25 H new ATOM 0 HD22 LEU A 13 18.162 -11.526 -2.303 1.00 11.25 H new ATOM 0 HD23 LEU A 13 16.997 -10.225 -1.962 1.00 11.25 H new ATOM 230 N LEU A 14 19.640 -10.542 2.278 1.00 35.52 N ATOM 231 CA LEU A 14 20.450 -10.652 3.486 1.00 11.23 C ATOM 232 C LEU A 14 20.636 -12.112 3.887 1.00 15.33 C ATOM 233 O LEU A 14 21.615 -12.465 4.544 1.00 51.44 O ATOM 234 CB LEU A 14 19.800 -9.875 4.632 1.00 14.14 C ATOM 235 CG LEU A 14 20.269 -8.431 4.816 1.00 22.42 C ATOM 236 CD1 LEU A 14 19.735 -7.550 3.698 1.00 15.45 C ATOM 237 CD2 LEU A 14 19.834 -7.898 6.173 1.00 3.24 C ATOM 0 H LEU A 14 18.794 -9.982 2.387 1.00 35.52 H new ATOM 0 HA LEU A 14 21.431 -10.225 3.276 1.00 11.23 H new ATOM 0 HB2 LEU A 14 18.722 -9.868 4.474 1.00 14.14 H new ATOM 0 HB3 LEU A 14 19.982 -10.416 5.560 1.00 14.14 H new ATOM 0 HG LEU A 14 21.358 -8.414 4.774 1.00 22.42 H new ATOM 0 HD11 LEU A 14 20.079 -6.526 3.846 1.00 15.45 H new ATOM 0 HD12 LEU A 14 20.097 -7.920 2.739 1.00 15.45 H new ATOM 0 HD13 LEU A 14 18.645 -7.571 3.707 1.00 15.45 H new ATOM 0 HD21 LEU A 14 20.176 -6.869 6.287 1.00 3.24 H new ATOM 0 HD22 LEU A 14 18.747 -7.929 6.244 1.00 3.24 H new ATOM 0 HD23 LEU A 14 20.267 -8.514 6.961 1.00 3.24 H new ATOM 249 N GLN A 15 19.690 -12.955 3.486 1.00 32.01 N ATOM 250 CA GLN A 15 19.751 -14.377 3.803 1.00 73.02 C ATOM 251 C GLN A 15 20.650 -15.116 2.817 1.00 34.22 C ATOM 252 O GLN A 15 20.905 -16.311 2.970 1.00 15.13 O ATOM 253 CB GLN A 15 18.347 -14.985 3.786 1.00 22.23 C ATOM 254 CG GLN A 15 17.336 -14.205 4.612 1.00 64.35 C ATOM 255 CD GLN A 15 15.998 -14.909 4.712 1.00 33.53 C ATOM 256 OE1 GLN A 15 15.919 -16.134 4.615 1.00 33.52 O ATOM 257 NE2 GLN A 15 14.936 -14.137 4.908 1.00 35.14 N ATOM 0 H GLN A 15 18.873 -12.678 2.942 1.00 32.01 H new ATOM 0 HA GLN A 15 20.174 -14.484 4.802 1.00 73.02 H new ATOM 0 HB2 GLN A 15 17.996 -15.040 2.755 1.00 22.23 H new ATOM 0 HB3 GLN A 15 18.398 -16.007 4.160 1.00 22.23 H new ATOM 0 HG2 GLN A 15 17.735 -14.047 5.614 1.00 64.35 H new ATOM 0 HG3 GLN A 15 17.192 -13.220 4.168 1.00 64.35 H new ATOM 0 HE21 GLN A 15 15.047 -13.126 4.982 1.00 35.14 H new ATOM 0 HE22 GLN A 15 14.009 -14.555 4.984 1.00 35.14 H new ATOM 266 N ARG A 16 21.127 -14.398 1.806 1.00 73.23 N ATOM 267 CA ARG A 16 21.996 -14.987 0.794 1.00 0.31 C ATOM 268 C ARG A 16 23.326 -14.242 0.720 1.00 30.24 C ATOM 269 O ARG A 16 24.282 -14.717 0.109 1.00 70.31 O ATOM 270 CB ARG A 16 21.311 -14.965 -0.573 1.00 54.43 C ATOM 271 CG ARG A 16 19.799 -14.825 -0.495 1.00 21.13 C ATOM 272 CD ARG A 16 19.126 -15.331 -1.761 1.00 43.23 C ATOM 273 NE ARG A 16 19.053 -16.789 -1.797 1.00 51.01 N ATOM 274 CZ ARG A 16 18.335 -17.467 -2.685 1.00 72.04 C ATOM 275 NH1 ARG A 16 17.633 -16.822 -3.607 1.00 14.25 N ATOM 276 NH2 ARG A 16 18.319 -18.793 -2.654 1.00 35.52 N ATOM 0 H ARG A 16 20.927 -13.408 1.666 1.00 73.23 H new ATOM 0 HA ARG A 16 22.193 -16.021 1.077 1.00 0.31 H new ATOM 0 HB2 ARG A 16 21.714 -14.139 -1.159 1.00 54.43 H new ATOM 0 HB3 ARG A 16 21.555 -15.883 -1.107 1.00 54.43 H new ATOM 0 HG2 ARG A 16 19.425 -15.382 0.364 1.00 21.13 H new ATOM 0 HG3 ARG A 16 19.537 -13.779 -0.336 1.00 21.13 H new ATOM 0 HD2 ARG A 16 18.120 -14.916 -1.828 1.00 43.23 H new ATOM 0 HD3 ARG A 16 19.676 -14.974 -2.632 1.00 43.23 H new ATOM 0 HE ARG A 16 19.582 -17.316 -1.102 1.00 51.01 H new ATOM 0 HH11 ARG A 16 17.644 -15.802 -3.635 1.00 14.25 H new ATOM 0 HH12 ARG A 16 17.083 -17.345 -4.288 1.00 14.25 H new ATOM 0 HH21 ARG A 16 18.859 -19.293 -1.948 1.00 35.52 H new ATOM 0 HH22 ARG A 16 17.767 -19.312 -3.337 1.00 35.52 H new ATOM 290 N GLY A 17 23.379 -13.071 1.348 1.00 74.11 N ATOM 291 CA GLY A 17 24.595 -12.280 1.341 1.00 51.43 C ATOM 292 C GLY A 17 25.056 -11.912 2.737 1.00 14.22 C ATOM 293 O GLY A 17 26.205 -11.518 2.935 1.00 12.34 O ATOM 0 H GLY A 17 22.601 -12.656 1.861 1.00 74.11 H new ATOM 0 HA2 GLY A 17 25.384 -12.837 0.836 1.00 51.43 H new ATOM 0 HA3 GLY A 17 24.429 -11.370 0.765 1.00 51.43 H new ATOM 297 N SER A 18 24.157 -12.039 3.708 1.00 54.01 N ATOM 298 CA SER A 18 24.475 -11.712 5.093 1.00 43.43 C ATOM 299 C SER A 18 24.345 -12.942 5.986 1.00 41.14 C ATOM 300 O SER A 18 24.832 -12.956 7.116 1.00 0.11 O ATOM 301 CB SER A 18 23.556 -10.599 5.601 1.00 70.24 C ATOM 302 OG SER A 18 23.233 -9.691 4.562 1.00 13.11 O ATOM 0 H SER A 18 23.202 -12.366 3.561 1.00 54.01 H new ATOM 0 HA SER A 18 25.508 -11.366 5.130 1.00 43.43 H new ATOM 0 HB2 SER A 18 22.642 -11.034 6.005 1.00 70.24 H new ATOM 0 HB3 SER A 18 24.043 -10.065 6.417 1.00 70.24 H new ATOM 0 HG SER A 18 23.540 -8.793 4.806 1.00 13.11 H new ATOM 308 N TRP A 19 23.685 -13.972 5.469 1.00 20.13 N ATOM 309 CA TRP A 19 23.490 -15.208 6.219 1.00 0.22 C ATOM 310 C TRP A 19 23.739 -16.425 5.336 1.00 31.50 C ATOM 311 O TRP A 19 22.870 -16.835 4.566 1.00 74.31 O ATOM 312 CB TRP A 19 22.074 -15.261 6.795 1.00 1.01 C ATOM 313 CG TRP A 19 21.874 -16.375 7.777 1.00 33.41 C ATOM 314 CD1 TRP A 19 21.643 -17.690 7.489 1.00 71.22 C ATOM 315 CD2 TRP A 19 21.884 -16.272 9.205 1.00 4.40 C ATOM 316 NE1 TRP A 19 21.509 -18.410 8.652 1.00 65.14 N ATOM 317 CE2 TRP A 19 21.654 -17.563 9.718 1.00 24.13 C ATOM 318 CE3 TRP A 19 22.068 -15.214 10.100 1.00 70.21 C ATOM 319 CZ2 TRP A 19 21.602 -17.822 11.085 1.00 23.13 C ATOM 320 CZ3 TRP A 19 22.016 -15.473 11.456 1.00 13.24 C ATOM 321 CH2 TRP A 19 21.785 -16.768 11.939 1.00 63.13 C ATOM 0 H TRP A 19 23.276 -13.976 4.535 1.00 20.13 H new ATOM 0 HA TRP A 19 24.209 -15.224 7.038 1.00 0.22 H new ATOM 0 HB2 TRP A 19 21.852 -14.312 7.283 1.00 1.01 H new ATOM 0 HB3 TRP A 19 21.361 -15.374 5.978 1.00 1.01 H new ATOM 0 HD1 TRP A 19 21.576 -18.103 6.494 1.00 71.22 H new ATOM 0 HE1 TRP A 19 21.331 -19.413 8.711 1.00 65.14 H new ATOM 0 HE3 TRP A 19 22.248 -14.212 9.738 1.00 70.21 H new ATOM 0 HZ2 TRP A 19 21.424 -18.820 11.458 1.00 23.13 H new ATOM 0 HZ3 TRP A 19 22.156 -14.663 12.156 1.00 13.24 H new ATOM 0 HH2 TRP A 19 21.751 -16.938 13.005 1.00 63.13 H new ATOM 332 N THR A 20 24.931 -17.002 5.452 1.00 45.42 N ATOM 333 CA THR A 20 25.295 -18.172 4.663 1.00 33.10 C ATOM 334 C THR A 20 25.362 -19.422 5.533 1.00 74.11 C ATOM 335 O THR A 20 26.317 -20.193 5.456 1.00 20.22 O ATOM 336 CB THR A 20 26.651 -17.977 3.960 1.00 41.33 C ATOM 337 OG1 THR A 20 26.969 -19.134 3.178 1.00 54.31 O ATOM 338 CG2 THR A 20 27.756 -17.726 4.975 1.00 52.42 C ATOM 0 H THR A 20 25.661 -16.677 6.086 1.00 45.42 H new ATOM 0 HA THR A 20 24.518 -18.298 3.909 1.00 33.10 H new ATOM 0 HB THR A 20 26.574 -17.108 3.307 1.00 41.33 H new ATOM 0 HG1 THR A 20 26.973 -19.927 3.754 1.00 54.31 H new ATOM 0 HG21 THR A 20 28.704 -17.591 4.455 1.00 52.42 H new ATOM 0 HG22 THR A 20 27.526 -16.828 5.549 1.00 52.42 H new ATOM 0 HG23 THR A 20 27.830 -18.579 5.650 1.00 52.42 H new ATOM 346 N GLY A 21 24.339 -19.617 6.361 1.00 63.14 N ATOM 347 CA GLY A 21 24.302 -20.776 7.233 1.00 31.20 C ATOM 348 C GLY A 21 24.417 -22.081 6.469 1.00 3.44 C ATOM 349 O GLY A 21 24.558 -22.098 5.246 1.00 20.35 O ATOM 0 H GLY A 21 23.536 -18.993 6.443 1.00 63.14 H new ATOM 0 HA2 GLY A 21 25.115 -20.709 7.956 1.00 31.20 H new ATOM 0 HA3 GLY A 21 23.371 -20.771 7.799 1.00 31.20 H new ATOM 353 N PRO A 22 24.359 -23.205 7.199 1.00 43.23 N ATOM 354 CA PRO A 22 24.458 -24.541 6.603 1.00 15.30 C ATOM 355 C PRO A 22 23.228 -24.898 5.775 1.00 40.01 C ATOM 356 O PRO A 22 22.098 -24.602 6.165 1.00 62.34 O ATOM 357 CB PRO A 22 24.570 -25.464 7.819 1.00 40.21 C ATOM 358 CG PRO A 22 23.916 -24.712 8.927 1.00 61.43 C ATOM 359 CD PRO A 22 24.193 -23.258 8.661 1.00 72.52 C ATOM 0 HA PRO A 22 25.298 -24.619 5.913 1.00 15.30 H new ATOM 0 HB2 PRO A 22 24.072 -26.417 7.640 1.00 40.21 H new ATOM 0 HB3 PRO A 22 25.611 -25.687 8.052 1.00 40.21 H new ATOM 0 HG2 PRO A 22 22.844 -24.907 8.951 1.00 61.43 H new ATOM 0 HG3 PRO A 22 24.317 -25.015 9.894 1.00 61.43 H new ATOM 0 HD2 PRO A 22 23.371 -22.625 8.995 1.00 72.52 H new ATOM 0 HD3 PRO A 22 25.089 -22.918 9.180 1.00 72.52 H new ATOM 367 N ARG A 23 23.455 -25.536 4.631 1.00 4.42 N ATOM 368 CA ARG A 23 22.366 -25.932 3.748 1.00 74.41 C ATOM 369 C ARG A 23 22.204 -27.450 3.732 1.00 52.42 C ATOM 370 O ARG A 23 21.112 -27.965 3.487 1.00 2.22 O ATOM 371 CB ARG A 23 22.619 -25.421 2.329 1.00 51.33 C ATOM 372 CG ARG A 23 23.938 -25.891 1.738 1.00 21.21 C ATOM 373 CD ARG A 23 24.270 -25.148 0.453 1.00 32.15 C ATOM 374 NE ARG A 23 23.755 -25.838 -0.726 1.00 41.14 N ATOM 375 CZ ARG A 23 23.872 -25.366 -1.963 1.00 34.13 C ATOM 376 NH1 ARG A 23 24.482 -24.209 -2.180 1.00 21.44 N ATOM 377 NH2 ARG A 23 23.377 -26.052 -2.985 1.00 62.22 N ATOM 0 H ARG A 23 24.384 -25.789 4.295 1.00 4.42 H new ATOM 0 HA ARG A 23 21.445 -25.489 4.127 1.00 74.41 H new ATOM 0 HB2 ARG A 23 21.804 -25.749 1.683 1.00 51.33 H new ATOM 0 HB3 ARG A 23 22.602 -24.331 2.336 1.00 51.33 H new ATOM 0 HG2 ARG A 23 24.737 -25.740 2.464 1.00 21.21 H new ATOM 0 HG3 ARG A 23 23.887 -26.961 1.538 1.00 21.21 H new ATOM 0 HD2 ARG A 23 23.851 -24.143 0.497 1.00 32.15 H new ATOM 0 HD3 ARG A 23 25.351 -25.039 0.366 1.00 32.15 H new ATOM 0 HE ARG A 23 23.280 -26.731 -0.593 1.00 41.14 H new ATOM 0 HH11 ARG A 23 24.863 -23.679 -1.397 1.00 21.44 H new ATOM 0 HH12 ARG A 23 24.570 -23.849 -3.130 1.00 21.44 H new ATOM 0 HH21 ARG A 23 22.906 -26.942 -2.822 1.00 62.22 H new ATOM 0 HH22 ARG A 23 23.467 -25.689 -3.934 1.00 62.22 H new ATOM 391 N CYS A 24 23.296 -28.158 3.993 1.00 23.52 N ATOM 392 CA CYS A 24 23.276 -29.617 4.007 1.00 2.15 C ATOM 393 C CYS A 24 22.444 -30.138 5.175 1.00 43.21 C ATOM 394 O CYS A 24 22.797 -29.941 6.337 1.00 32.23 O ATOM 395 CB CYS A 24 24.701 -30.166 4.095 1.00 33.52 C ATOM 396 SG CYS A 24 25.650 -30.004 2.565 1.00 70.41 S ATOM 0 H CYS A 24 24.207 -27.747 4.198 1.00 23.52 H new ATOM 0 HA CYS A 24 22.819 -29.959 3.078 1.00 2.15 H new ATOM 0 HB2 CYS A 24 25.230 -29.647 4.895 1.00 33.52 H new ATOM 0 HB3 CYS A 24 24.657 -31.219 4.373 1.00 33.52 H new ATOM 0 HG CYS A 24 26.841 -30.494 2.739 1.00 70.41 H new TER 402 CYS A 24