USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 332 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 28 HIS : no HE2:sc= -0.493 K(o=0.67,f=-4.2!) USER MOD Set 1.2: A 41 THR OG1 : rot -171:sc= 1.16 USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0745 (180deg=0) USER MOD Single : A 2 SER OG : rot 33:sc= 0.38 USER MOD Single : A 4 MET CE :methyl 169:sc= -2.9! (180deg=-3.7!) USER MOD Single : A 8 HIS :FLIP no HD1:sc= -5.43! C(o=-6.7!,f=-5.4!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN :FLIP amide:sc= 0.652 F(o=-0.17,f=0.65) USER MOD Single : A 17 SER OG : rot 102:sc= 0.599 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN :FLIP amide:sc=-0.00552 F(o=-0.54,f=-0.0055) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.638 -3.690 21.981 1.00 2.49 N ATOM 2 CA GLY A 1 -6.471 -3.260 21.158 1.00 2.01 C ATOM 3 C GLY A 1 -5.749 -2.108 21.858 1.00 1.54 C ATOM 4 O GLY A 1 -6.330 -1.384 22.642 1.00 1.57 O ATOM 0 H1 GLY A 1 -7.442 -4.621 22.401 1.00 2.49 H new ATOM 0 H2 GLY A 1 -7.803 -2.996 22.738 1.00 2.49 H new ATOM 0 H3 GLY A 1 -8.483 -3.753 21.379 1.00 2.49 H new ATOM 0 HA2 GLY A 1 -5.787 -4.096 21.012 1.00 2.01 H new ATOM 0 HA3 GLY A 1 -6.806 -2.946 20.169 1.00 2.01 H new ATOM 10 N SER A 2 -4.486 -1.932 21.581 1.00 1.38 N ATOM 11 CA SER A 2 -3.727 -0.825 22.231 1.00 1.07 C ATOM 12 C SER A 2 -2.579 -0.373 21.325 1.00 0.76 C ATOM 13 O SER A 2 -1.424 -0.634 21.593 1.00 0.78 O ATOM 14 CB SER A 2 -3.184 -1.430 23.525 1.00 1.35 C ATOM 15 OG SER A 2 -4.108 -1.191 24.578 1.00 1.71 O ATOM 0 H SER A 2 -3.947 -2.506 20.933 1.00 1.38 H new ATOM 0 HA SER A 2 -4.347 0.051 22.419 1.00 1.07 H new ATOM 0 HB2 SER A 2 -3.025 -2.501 23.401 1.00 1.35 H new ATOM 0 HB3 SER A 2 -2.216 -0.991 23.768 1.00 1.35 H new ATOM 0 HG SER A 2 -5.020 -1.194 24.220 1.00 1.71 H new ATOM 21 N ALA A 3 -2.890 0.300 20.250 1.00 0.74 N ATOM 22 CA ALA A 3 -1.815 0.765 19.327 1.00 0.62 C ATOM 23 C ALA A 3 -1.903 2.280 19.126 1.00 0.53 C ATOM 24 O ALA A 3 -2.867 2.912 19.510 1.00 0.73 O ATOM 25 CB ALA A 3 -2.085 0.037 18.009 1.00 0.85 C ATOM 0 H ALA A 3 -3.840 0.547 19.972 1.00 0.74 H new ATOM 0 HA ALA A 3 -0.819 0.554 19.717 1.00 0.62 H new ATOM 0 HB1 ALA A 3 -1.334 0.326 17.273 1.00 0.85 H new ATOM 0 HB2 ALA A 3 -2.038 -1.040 18.172 1.00 0.85 H new ATOM 0 HB3 ALA A 3 -3.075 0.305 17.641 1.00 0.85 H new ATOM 31 N MET A 4 -0.906 2.865 18.521 1.00 0.49 N ATOM 32 CA MET A 4 -0.933 4.337 18.292 1.00 0.51 C ATOM 33 C MET A 4 -1.251 4.632 16.824 1.00 0.42 C ATOM 34 O MET A 4 -1.616 5.736 16.469 1.00 0.61 O ATOM 35 CB MET A 4 0.473 4.823 18.647 1.00 0.70 C ATOM 36 CG MET A 4 0.522 5.204 20.127 1.00 1.02 C ATOM 37 SD MET A 4 0.558 7.007 20.285 1.00 1.92 S ATOM 38 CE MET A 4 -0.776 7.368 19.117 1.00 2.50 C ATOM 0 H MET A 4 -0.074 2.387 18.175 1.00 0.49 H new ATOM 0 HA MET A 4 -1.695 4.836 18.891 1.00 0.51 H new ATOM 0 HB2 MET A 4 1.203 4.041 18.437 1.00 0.70 H new ATOM 0 HB3 MET A 4 0.739 5.682 18.030 1.00 0.70 H new ATOM 0 HG2 MET A 4 -0.347 4.800 20.646 1.00 1.02 H new ATOM 0 HG3 MET A 4 1.405 4.769 20.596 1.00 1.02 H new ATOM 0 HE1 MET A 4 -1.059 8.417 19.201 1.00 2.50 H new ATOM 0 HE2 MET A 4 -0.436 7.164 18.102 1.00 2.50 H new ATOM 0 HE3 MET A 4 -1.638 6.741 19.344 1.00 2.50 H new ATOM 48 N GLY A 5 -1.123 3.655 15.967 1.00 0.34 N ATOM 49 CA GLY A 5 -1.427 3.891 14.528 1.00 0.38 C ATOM 50 C GLY A 5 -0.668 2.886 13.655 1.00 0.32 C ATOM 51 O GLY A 5 -0.264 1.832 14.102 1.00 0.38 O ATOM 0 H GLY A 5 -0.823 2.709 16.200 1.00 0.34 H new ATOM 0 HA2 GLY A 5 -2.499 3.797 14.355 1.00 0.38 H new ATOM 0 HA3 GLY A 5 -1.147 4.908 14.252 1.00 0.38 H new ATOM 55 N CYS A 6 -0.483 3.213 12.405 1.00 0.30 N ATOM 56 CA CYS A 6 0.239 2.297 11.476 1.00 0.28 C ATOM 57 C CYS A 6 1.737 2.289 11.796 1.00 0.29 C ATOM 58 O CYS A 6 2.348 1.245 11.925 1.00 0.34 O ATOM 59 CB CYS A 6 -0.022 2.884 10.088 1.00 0.32 C ATOM 60 SG CYS A 6 0.915 1.974 8.835 1.00 0.32 S ATOM 0 H CYS A 6 -0.804 4.084 11.984 1.00 0.30 H new ATOM 0 HA CYS A 6 -0.097 1.263 11.555 1.00 0.28 H new ATOM 0 HB2 CYS A 6 -1.087 2.838 9.860 1.00 0.32 H new ATOM 0 HB3 CYS A 6 0.262 3.936 10.071 1.00 0.32 H new ATOM 65 N ARG A 7 2.331 3.443 11.929 1.00 0.31 N ATOM 66 CA ARG A 7 3.787 3.500 12.243 1.00 0.36 C ATOM 67 C ARG A 7 4.068 2.804 13.579 1.00 0.35 C ATOM 68 O ARG A 7 5.199 2.512 13.910 1.00 0.46 O ATOM 69 CB ARG A 7 4.116 4.990 12.328 1.00 0.40 C ATOM 70 CG ARG A 7 3.715 5.669 11.018 1.00 0.42 C ATOM 71 CD ARG A 7 4.895 6.476 10.475 1.00 0.45 C ATOM 72 NE ARG A 7 4.409 7.040 9.186 1.00 0.47 N ATOM 73 CZ ARG A 7 3.749 8.164 9.176 1.00 0.51 C ATOM 74 NH1 ARG A 7 3.250 8.635 10.286 1.00 0.66 N ATOM 75 NH2 ARG A 7 3.586 8.816 8.059 1.00 0.71 N ATOM 0 H ARG A 7 1.871 4.349 11.834 1.00 0.31 H new ATOM 0 HA ARG A 7 4.393 2.994 11.492 1.00 0.36 H new ATOM 0 HB2 ARG A 7 3.585 5.445 13.164 1.00 0.40 H new ATOM 0 HB3 ARG A 7 5.181 5.130 12.513 1.00 0.40 H new ATOM 0 HG2 ARG A 7 3.407 4.920 10.288 1.00 0.42 H new ATOM 0 HG3 ARG A 7 2.859 6.324 11.183 1.00 0.42 H new ATOM 0 HD2 ARG A 7 5.186 7.266 11.168 1.00 0.45 H new ATOM 0 HD3 ARG A 7 5.771 5.844 10.325 1.00 0.45 H new ATOM 0 HE ARG A 7 4.592 6.548 8.312 1.00 0.47 H new ATOM 0 HH11 ARG A 7 3.377 8.124 11.159 1.00 0.66 H new ATOM 0 HH12 ARG A 7 2.733 9.514 10.280 1.00 0.66 H new ATOM 0 HH21 ARG A 7 3.975 8.447 7.191 1.00 0.71 H new ATOM 0 HH22 ARG A 7 3.069 9.695 8.053 1.00 0.71 H new ATOM 89 N HIS A 8 3.046 2.529 14.342 1.00 0.30 N ATOM 90 CA HIS A 8 3.254 1.844 15.650 1.00 0.34 C ATOM 91 C HIS A 8 3.281 0.327 15.438 1.00 0.36 C ATOM 92 O HIS A 8 4.025 -0.389 16.081 1.00 0.50 O ATOM 93 CB HIS A 8 2.051 2.255 16.510 1.00 0.39 C ATOM 94 CG HIS A 8 1.812 1.228 17.589 1.00 0.41 C ATOM 95 ND1 HIS A 8 0.940 0.173 17.672 1.00 0.61 N flip ATOM 96 CD2 HIS A 8 2.533 1.217 18.774 1.00 0.49 C flip ATOM 97 CE1 HIS A 8 1.113 -0.487 18.884 1.00 0.68 C flip ATOM 98 NE2 HIS A 8 2.084 0.183 19.510 1.00 0.61 N flip ATOM 0 H HIS A 8 2.076 2.749 14.117 1.00 0.30 H new ATOM 0 HA HIS A 8 4.197 2.118 16.124 1.00 0.34 H new ATOM 0 HB2 HIS A 8 2.232 3.231 16.960 1.00 0.39 H new ATOM 0 HB3 HIS A 8 1.163 2.351 15.885 1.00 0.39 H new ATOM 0 HD2 HIS A 8 3.312 1.911 19.055 1.00 0.49 H new ATOM 0 HE1 HIS A 8 0.578 -1.354 19.242 1.00 0.68 H new ATOM 0 HE2 HIS A 8 2.442 -0.059 20.434 1.00 0.61 H new ATOM 106 N PHE A 9 2.471 -0.166 14.541 1.00 0.31 N ATOM 107 CA PHE A 9 2.442 -1.632 14.285 1.00 0.37 C ATOM 108 C PHE A 9 3.866 -2.165 14.110 1.00 0.48 C ATOM 109 O PHE A 9 4.799 -1.415 13.897 1.00 0.80 O ATOM 110 CB PHE A 9 1.641 -1.791 12.990 1.00 0.34 C ATOM 111 CG PHE A 9 0.247 -1.220 13.166 1.00 0.27 C ATOM 112 CD1 PHE A 9 -0.261 -0.972 14.449 1.00 0.32 C ATOM 113 CD2 PHE A 9 -0.540 -0.944 12.041 1.00 0.28 C ATOM 114 CE1 PHE A 9 -1.552 -0.452 14.603 1.00 0.34 C ATOM 115 CE2 PHE A 9 -1.832 -0.427 12.197 1.00 0.29 C ATOM 116 CZ PHE A 9 -2.338 -0.181 13.477 1.00 0.31 C ATOM 0 H PHE A 9 1.827 0.386 13.974 1.00 0.31 H new ATOM 0 HA PHE A 9 1.996 -2.189 15.109 1.00 0.37 H new ATOM 0 HB2 PHE A 9 2.151 -1.281 12.173 1.00 0.34 H new ATOM 0 HB3 PHE A 9 1.579 -2.845 12.719 1.00 0.34 H new ATOM 0 HD1 PHE A 9 0.344 -1.182 15.319 1.00 0.32 H new ATOM 0 HD2 PHE A 9 -0.150 -1.130 11.051 1.00 0.28 H new ATOM 0 HE1 PHE A 9 -1.942 -0.260 15.592 1.00 0.34 H new ATOM 0 HE2 PHE A 9 -2.438 -0.218 11.328 1.00 0.29 H new ATOM 0 HZ PHE A 9 -3.335 0.218 13.597 1.00 0.31 H new ATOM 126 N GLN A 10 4.039 -3.454 14.198 1.00 0.50 N ATOM 127 CA GLN A 10 5.404 -4.037 14.037 1.00 0.64 C ATOM 128 C GLN A 10 5.595 -4.558 12.610 1.00 0.40 C ATOM 129 O GLN A 10 6.206 -3.915 11.781 1.00 0.54 O ATOM 130 CB GLN A 10 5.467 -5.188 15.042 1.00 0.92 C ATOM 131 CG GLN A 10 5.948 -4.661 16.395 1.00 1.40 C ATOM 132 CD GLN A 10 7.146 -5.485 16.870 1.00 2.20 C ATOM 133 OE1 GLN A 10 8.156 -5.555 16.197 1.00 2.72 O ATOM 134 NE2 GLN A 10 7.077 -6.118 18.009 1.00 2.88 N ATOM 0 H GLN A 10 3.296 -4.130 14.374 1.00 0.50 H new ATOM 0 HA GLN A 10 6.188 -3.301 14.212 1.00 0.64 H new ATOM 0 HB2 GLN A 10 4.484 -5.646 15.147 1.00 0.92 H new ATOM 0 HB3 GLN A 10 6.143 -5.963 14.681 1.00 0.92 H new ATOM 0 HG2 GLN A 10 6.227 -3.611 16.309 1.00 1.40 H new ATOM 0 HG3 GLN A 10 5.142 -4.718 17.126 1.00 1.40 H new ATOM 0 HE21 GLN A 10 6.230 -6.060 18.574 1.00 2.88 H new ATOM 0 HE22 GLN A 10 7.870 -6.671 18.334 1.00 2.88 H new ATOM 143 N SER A 11 5.079 -5.721 12.319 1.00 0.31 N ATOM 144 CA SER A 11 5.233 -6.282 10.946 1.00 0.34 C ATOM 145 C SER A 11 4.209 -5.652 9.997 1.00 0.27 C ATOM 146 O SER A 11 3.536 -4.700 10.340 1.00 0.36 O ATOM 147 CB SER A 11 4.972 -7.780 11.101 1.00 0.62 C ATOM 148 OG SER A 11 6.192 -8.439 11.414 1.00 1.21 O ATOM 0 H SER A 11 4.558 -6.307 12.972 1.00 0.31 H new ATOM 0 HA SER A 11 6.218 -6.081 10.525 1.00 0.34 H new ATOM 0 HB2 SER A 11 4.239 -7.954 11.889 1.00 0.62 H new ATOM 0 HB3 SER A 11 4.552 -8.185 10.180 1.00 0.62 H new ATOM 0 HG SER A 11 6.028 -9.400 11.516 1.00 1.21 H new ATOM 154 N CYS A 12 4.085 -6.175 8.807 1.00 0.29 N ATOM 155 CA CYS A 12 3.103 -5.601 7.842 1.00 0.24 C ATOM 156 C CYS A 12 1.703 -6.156 8.121 1.00 0.25 C ATOM 157 O CYS A 12 0.727 -5.745 7.522 1.00 0.31 O ATOM 158 CB CYS A 12 3.599 -6.042 6.462 1.00 0.28 C ATOM 159 SG CYS A 12 3.287 -7.811 6.234 1.00 0.36 S ATOM 0 H CYS A 12 4.619 -6.972 8.462 1.00 0.29 H new ATOM 0 HA CYS A 12 3.032 -4.516 7.918 1.00 0.24 H new ATOM 0 HB2 CYS A 12 3.093 -5.471 5.684 1.00 0.28 H new ATOM 0 HB3 CYS A 12 4.665 -5.836 6.366 1.00 0.28 H new ATOM 164 N SER A 13 1.598 -7.092 9.025 1.00 0.27 N ATOM 165 CA SER A 13 0.266 -7.683 9.343 1.00 0.32 C ATOM 166 C SER A 13 -0.744 -6.584 9.686 1.00 0.27 C ATOM 167 O SER A 13 -1.759 -6.437 9.033 1.00 0.30 O ATOM 168 CB SER A 13 0.514 -8.578 10.557 1.00 0.40 C ATOM 169 OG SER A 13 0.178 -9.919 10.228 1.00 0.96 O ATOM 0 H SER A 13 2.379 -7.474 9.558 1.00 0.27 H new ATOM 0 HA SER A 13 -0.148 -8.236 8.500 1.00 0.32 H new ATOM 0 HB2 SER A 13 1.559 -8.517 10.861 1.00 0.40 H new ATOM 0 HB3 SER A 13 -0.084 -8.238 11.402 1.00 0.40 H new ATOM 0 HG SER A 13 0.338 -10.496 11.004 1.00 0.96 H new ATOM 175 N GLN A 14 -0.480 -5.811 10.705 1.00 0.25 N ATOM 176 CA GLN A 14 -1.432 -4.728 11.087 1.00 0.23 C ATOM 177 C GLN A 14 -1.304 -3.543 10.124 1.00 0.21 C ATOM 178 O GLN A 14 -2.268 -2.868 9.825 1.00 0.24 O ATOM 179 CB GLN A 14 -1.019 -4.318 12.501 1.00 0.25 C ATOM 180 CG GLN A 14 -2.121 -3.460 13.129 1.00 0.30 C ATOM 181 CD GLN A 14 -2.584 -4.100 14.439 1.00 0.74 C ATOM 182 OE1 GLN A 14 -2.939 -5.354 14.449 1.00 1.54 O flip ATOM 183 NE2 GLN A 14 -2.623 -3.450 15.465 1.00 1.32 N flip ATOM 0 H GLN A 14 0.353 -5.882 11.289 1.00 0.25 H new ATOM 0 HA GLN A 14 -2.470 -5.058 11.045 1.00 0.23 H new ATOM 0 HB2 GLN A 14 -0.842 -5.204 13.111 1.00 0.25 H new ATOM 0 HB3 GLN A 14 -0.083 -3.760 12.470 1.00 0.25 H new ATOM 0 HG2 GLN A 14 -1.750 -2.452 13.316 1.00 0.30 H new ATOM 0 HG3 GLN A 14 -2.961 -3.368 12.441 1.00 0.30 H new ATOM 0 HE21 GLN A 14 -2.345 -2.469 15.458 1.00 1.32 H new ATOM 0 HE22 GLN A 14 -2.933 -3.886 16.333 1.00 1.32 H new ATOM 192 N CYS A 15 -0.121 -3.288 9.637 1.00 0.21 N ATOM 193 CA CYS A 15 0.070 -2.148 8.694 1.00 0.22 C ATOM 194 C CYS A 15 -0.995 -2.181 7.595 1.00 0.22 C ATOM 195 O CYS A 15 -1.462 -1.155 7.141 1.00 0.27 O ATOM 196 CB CYS A 15 1.458 -2.362 8.096 1.00 0.25 C ATOM 197 SG CYS A 15 2.708 -1.659 9.200 1.00 0.30 S ATOM 0 H CYS A 15 0.723 -3.820 9.851 1.00 0.21 H new ATOM 0 HA CYS A 15 -0.019 -1.183 9.192 1.00 0.22 H new ATOM 0 HB2 CYS A 15 1.643 -3.426 7.951 1.00 0.25 H new ATOM 0 HB3 CYS A 15 1.519 -1.892 7.115 1.00 0.25 H new ATOM 202 N LEU A 16 -1.378 -3.350 7.156 1.00 0.21 N ATOM 203 CA LEU A 16 -2.407 -3.435 6.079 1.00 0.23 C ATOM 204 C LEU A 16 -3.727 -3.977 6.635 1.00 0.23 C ATOM 205 O LEU A 16 -4.754 -3.909 5.990 1.00 0.29 O ATOM 206 CB LEU A 16 -1.822 -4.403 5.050 1.00 0.24 C ATOM 207 CG LEU A 16 -0.741 -3.691 4.238 1.00 0.27 C ATOM 208 CD1 LEU A 16 0.399 -3.266 5.165 1.00 0.36 C ATOM 209 CD2 LEU A 16 -0.196 -4.639 3.169 1.00 0.29 C ATOM 0 H LEU A 16 -1.025 -4.245 7.494 1.00 0.21 H new ATOM 0 HA LEU A 16 -2.628 -2.459 5.647 1.00 0.23 H new ATOM 0 HB2 LEU A 16 -1.400 -5.274 5.552 1.00 0.24 H new ATOM 0 HB3 LEU A 16 -2.608 -4.767 4.389 1.00 0.24 H new ATOM 0 HG LEU A 16 -1.171 -2.810 3.760 1.00 0.27 H new ATOM 0 HD11 LEU A 16 1.170 -2.758 4.585 1.00 0.36 H new ATOM 0 HD12 LEU A 16 0.014 -2.589 5.928 1.00 0.36 H new ATOM 0 HD13 LEU A 16 0.827 -4.147 5.643 1.00 0.36 H new ATOM 0 HD21 LEU A 16 0.575 -4.130 2.590 1.00 0.29 H new ATOM 0 HD22 LEU A 16 0.232 -5.520 3.648 1.00 0.29 H new ATOM 0 HD23 LEU A 16 -1.006 -4.944 2.506 1.00 0.29 H new ATOM 221 N SER A 17 -3.711 -4.513 7.823 1.00 0.23 N ATOM 222 CA SER A 17 -4.971 -5.056 8.409 1.00 0.24 C ATOM 223 C SER A 17 -5.712 -3.960 9.179 1.00 0.25 C ATOM 224 O SER A 17 -6.825 -4.149 9.628 1.00 0.30 O ATOM 225 CB SER A 17 -4.523 -6.169 9.355 1.00 0.26 C ATOM 226 OG SER A 17 -4.295 -7.358 8.608 1.00 0.36 O ATOM 0 H SER A 17 -2.884 -4.599 8.413 1.00 0.23 H new ATOM 0 HA SER A 17 -5.656 -5.424 7.645 1.00 0.24 H new ATOM 0 HB2 SER A 17 -3.613 -5.874 9.877 1.00 0.26 H new ATOM 0 HB3 SER A 17 -5.284 -6.344 10.115 1.00 0.26 H new ATOM 0 HG SER A 17 -3.332 -7.481 8.475 1.00 0.36 H new ATOM 232 N ALA A 18 -5.106 -2.815 9.333 1.00 0.24 N ATOM 233 CA ALA A 18 -5.780 -1.709 10.072 1.00 0.27 C ATOM 234 C ALA A 18 -5.433 -0.359 9.440 1.00 0.29 C ATOM 235 O ALA A 18 -4.997 0.552 10.115 1.00 0.32 O ATOM 236 CB ALA A 18 -5.233 -1.791 11.496 1.00 0.31 C ATOM 0 H ALA A 18 -4.174 -2.597 8.980 1.00 0.24 H new ATOM 0 HA ALA A 18 -6.866 -1.800 10.047 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -5.683 -1.006 12.104 1.00 0.31 H new ATOM 0 HB2 ALA A 18 -5.474 -2.764 11.923 1.00 0.31 H new ATOM 0 HB3 ALA A 18 -4.151 -1.661 11.478 1.00 0.31 H new ATOM 242 N PRO A 19 -5.646 -0.281 8.154 1.00 0.32 N ATOM 243 CA PRO A 19 -5.362 0.965 7.404 1.00 0.38 C ATOM 244 C PRO A 19 -6.403 2.081 7.662 1.00 0.38 C ATOM 245 O PRO A 19 -6.068 3.244 7.549 1.00 0.41 O ATOM 246 CB PRO A 19 -5.388 0.518 5.944 1.00 0.46 C ATOM 247 CG PRO A 19 -6.240 -0.711 5.917 1.00 0.45 C ATOM 248 CD PRO A 19 -6.159 -1.348 7.283 1.00 0.36 C ATOM 0 HA PRO A 19 -4.414 1.409 7.709 1.00 0.38 H new ATOM 0 HB2 PRO A 19 -5.802 1.296 5.303 1.00 0.46 H new ATOM 0 HB3 PRO A 19 -4.382 0.306 5.580 1.00 0.46 H new ATOM 0 HG2 PRO A 19 -7.272 -0.457 5.673 1.00 0.45 H new ATOM 0 HG3 PRO A 19 -5.892 -1.403 5.150 1.00 0.45 H new ATOM 0 HD2 PRO A 19 -7.136 -1.698 7.617 1.00 0.36 H new ATOM 0 HD3 PRO A 19 -5.495 -2.212 7.280 1.00 0.36 H new ATOM 256 N PRO A 20 -7.632 1.728 7.988 1.00 0.37 N ATOM 257 CA PRO A 20 -8.657 2.776 8.232 1.00 0.40 C ATOM 258 C PRO A 20 -8.423 3.460 9.581 1.00 0.39 C ATOM 259 O PRO A 20 -8.745 4.617 9.765 1.00 0.55 O ATOM 260 CB PRO A 20 -9.973 2.006 8.231 1.00 0.44 C ATOM 261 CG PRO A 20 -9.608 0.606 8.603 1.00 0.42 C ATOM 262 CD PRO A 20 -8.187 0.377 8.163 1.00 0.39 C ATOM 0 HA PRO A 20 -8.636 3.571 7.486 1.00 0.40 H new ATOM 0 HB2 PRO A 20 -10.679 2.432 8.944 1.00 0.44 H new ATOM 0 HB3 PRO A 20 -10.449 2.042 7.251 1.00 0.44 H new ATOM 0 HG2 PRO A 20 -9.705 0.457 9.678 1.00 0.42 H new ATOM 0 HG3 PRO A 20 -10.278 -0.106 8.121 1.00 0.42 H new ATOM 0 HD2 PRO A 20 -7.627 -0.188 8.908 1.00 0.39 H new ATOM 0 HD3 PRO A 20 -8.146 -0.192 7.234 1.00 0.39 H new ATOM 270 N PHE A 21 -7.863 2.757 10.526 1.00 0.31 N ATOM 271 CA PHE A 21 -7.610 3.374 11.858 1.00 0.31 C ATOM 272 C PHE A 21 -6.190 3.942 11.911 1.00 0.29 C ATOM 273 O PHE A 21 -5.663 4.226 12.970 1.00 0.37 O ATOM 274 CB PHE A 21 -7.770 2.232 12.863 1.00 0.34 C ATOM 275 CG PHE A 21 -9.024 1.453 12.543 1.00 0.34 C ATOM 276 CD1 PHE A 21 -10.240 2.126 12.379 1.00 0.45 C ATOM 277 CD2 PHE A 21 -8.971 0.060 12.412 1.00 0.47 C ATOM 278 CE1 PHE A 21 -11.404 1.407 12.083 1.00 0.50 C ATOM 279 CE2 PHE A 21 -10.135 -0.660 12.116 1.00 0.51 C ATOM 280 CZ PHE A 21 -11.352 0.013 11.952 1.00 0.46 C ATOM 0 H PHE A 21 -7.570 1.784 10.434 1.00 0.31 H new ATOM 0 HA PHE A 21 -8.292 4.198 12.069 1.00 0.31 H new ATOM 0 HB2 PHE A 21 -6.901 1.575 12.825 1.00 0.34 H new ATOM 0 HB3 PHE A 21 -7.825 2.630 13.876 1.00 0.34 H new ATOM 0 HD1 PHE A 21 -10.280 3.200 12.481 1.00 0.45 H new ATOM 0 HD2 PHE A 21 -8.033 -0.459 12.539 1.00 0.47 H new ATOM 0 HE1 PHE A 21 -12.342 1.927 11.956 1.00 0.50 H new ATOM 0 HE2 PHE A 21 -10.094 -1.734 12.014 1.00 0.51 H new ATOM 0 HZ PHE A 21 -12.250 -0.542 11.725 1.00 0.46 H new ATOM 290 N VAL A 22 -5.566 4.109 10.778 1.00 0.27 N ATOM 291 CA VAL A 22 -4.181 4.658 10.764 1.00 0.28 C ATOM 292 C VAL A 22 -3.960 5.515 9.514 1.00 0.28 C ATOM 293 O VAL A 22 -4.893 6.027 8.927 1.00 0.41 O ATOM 294 CB VAL A 22 -3.268 3.434 10.745 1.00 0.29 C ATOM 295 CG1 VAL A 22 -3.674 2.468 11.862 1.00 0.31 C ATOM 296 CG2 VAL A 22 -3.391 2.729 9.392 1.00 0.30 C ATOM 0 H VAL A 22 -5.955 3.889 9.861 1.00 0.27 H new ATOM 0 HA VAL A 22 -3.984 5.299 11.624 1.00 0.28 H new ATOM 0 HB VAL A 22 -2.237 3.751 10.900 1.00 0.29 H new ATOM 0 HG11 VAL A 22 -3.020 1.596 11.845 1.00 0.31 H new ATOM 0 HG12 VAL A 22 -3.586 2.969 12.826 1.00 0.31 H new ATOM 0 HG13 VAL A 22 -4.706 2.151 11.711 1.00 0.31 H new ATOM 0 HG21 VAL A 22 -2.740 1.855 9.377 1.00 0.30 H new ATOM 0 HG22 VAL A 22 -4.423 2.415 9.238 1.00 0.30 H new ATOM 0 HG23 VAL A 22 -3.097 3.414 8.597 1.00 0.30 H new ATOM 306 N GLN A 23 -2.730 5.682 9.105 1.00 0.26 N ATOM 307 CA GLN A 23 -2.450 6.514 7.899 1.00 0.29 C ATOM 308 C GLN A 23 -1.187 6.013 7.181 1.00 0.25 C ATOM 309 O GLN A 23 -1.099 6.044 5.970 1.00 0.26 O ATOM 310 CB GLN A 23 -2.248 7.932 8.455 1.00 0.36 C ATOM 311 CG GLN A 23 -1.296 8.738 7.560 1.00 0.31 C ATOM 312 CD GLN A 23 -0.977 10.073 8.234 1.00 0.53 C ATOM 313 OE1 GLN A 23 -1.615 11.072 7.965 1.00 0.87 O ATOM 314 NE2 GLN A 23 -0.007 10.132 9.106 1.00 0.89 N ATOM 0 H GLN A 23 -1.908 5.278 9.554 1.00 0.26 H new ATOM 0 HA GLN A 23 -3.252 6.473 7.162 1.00 0.29 H new ATOM 0 HB2 GLN A 23 -3.209 8.441 8.523 1.00 0.36 H new ATOM 0 HB3 GLN A 23 -1.845 7.877 9.466 1.00 0.36 H new ATOM 0 HG2 GLN A 23 -0.378 8.176 7.387 1.00 0.31 H new ATOM 0 HG3 GLN A 23 -1.753 8.910 6.585 1.00 0.31 H new ATOM 0 HE21 GLN A 23 0.528 9.293 9.331 1.00 0.89 H new ATOM 0 HE22 GLN A 23 0.216 11.017 9.562 1.00 0.89 H new ATOM 323 N CYS A 24 -0.207 5.565 7.919 1.00 0.25 N ATOM 324 CA CYS A 24 1.051 5.081 7.276 1.00 0.23 C ATOM 325 C CYS A 24 0.768 3.834 6.427 1.00 0.21 C ATOM 326 O CYS A 24 -0.313 3.281 6.452 1.00 0.25 O ATOM 327 CB CYS A 24 2.005 4.807 8.462 1.00 0.25 C ATOM 328 SG CYS A 24 2.578 3.082 8.512 1.00 0.27 S ATOM 0 H CYS A 24 -0.222 5.513 8.938 1.00 0.25 H new ATOM 0 HA CYS A 24 1.492 5.797 6.583 1.00 0.23 H new ATOM 0 HB2 CYS A 24 2.867 5.471 8.391 1.00 0.25 H new ATOM 0 HB3 CYS A 24 1.496 5.044 9.396 1.00 0.25 H new ATOM 333 N GLY A 25 1.734 3.404 5.661 1.00 0.18 N ATOM 334 CA GLY A 25 1.533 2.212 4.789 1.00 0.17 C ATOM 335 C GLY A 25 2.861 1.479 4.612 1.00 0.16 C ATOM 336 O GLY A 25 3.869 1.860 5.170 1.00 0.17 O ATOM 0 H GLY A 25 2.659 3.830 5.602 1.00 0.18 H new ATOM 0 HA2 GLY A 25 0.794 1.545 5.232 1.00 0.17 H new ATOM 0 HA3 GLY A 25 1.143 2.520 3.819 1.00 0.17 H new ATOM 340 N TRP A 26 2.870 0.427 3.844 1.00 0.16 N ATOM 341 CA TRP A 26 4.136 -0.330 3.637 1.00 0.17 C ATOM 342 C TRP A 26 4.900 0.264 2.452 1.00 0.17 C ATOM 343 O TRP A 26 4.325 0.574 1.427 1.00 0.21 O ATOM 344 CB TRP A 26 3.680 -1.755 3.321 1.00 0.19 C ATOM 345 CG TRP A 26 4.768 -2.725 3.646 1.00 0.22 C ATOM 346 CD1 TRP A 26 5.565 -3.334 2.738 1.00 0.26 C ATOM 347 CD2 TRP A 26 5.186 -3.215 4.950 1.00 0.24 C ATOM 348 NE1 TRP A 26 6.446 -4.167 3.405 1.00 0.30 N ATOM 349 CE2 TRP A 26 6.251 -4.128 4.771 1.00 0.28 C ATOM 350 CE3 TRP A 26 4.748 -2.956 6.259 1.00 0.27 C ATOM 351 CZ2 TRP A 26 6.858 -4.764 5.854 1.00 0.33 C ATOM 352 CZ3 TRP A 26 5.355 -3.593 7.352 1.00 0.32 C ATOM 353 CH2 TRP A 26 6.409 -4.496 7.150 1.00 0.34 C ATOM 0 H TRP A 26 2.057 0.058 3.351 1.00 0.16 H new ATOM 0 HA TRP A 26 4.801 -0.294 4.500 1.00 0.17 H new ATOM 0 HB2 TRP A 26 2.785 -1.995 3.895 1.00 0.19 H new ATOM 0 HB3 TRP A 26 3.414 -1.835 2.267 1.00 0.19 H new ATOM 0 HD1 TRP A 26 5.521 -3.193 1.668 1.00 0.26 H new ATOM 0 HE1 TRP A 26 7.153 -4.740 2.944 1.00 0.30 H new ATOM 0 HE3 TRP A 26 3.938 -2.261 6.426 1.00 0.27 H new ATOM 0 HZ2 TRP A 26 7.669 -5.459 5.692 1.00 0.33 H new ATOM 0 HZ3 TRP A 26 5.009 -3.387 8.354 1.00 0.32 H new ATOM 0 HH2 TRP A 26 6.873 -4.983 7.995 1.00 0.34 H new ATOM 364 N CYS A 27 6.188 0.448 2.586 1.00 0.19 N ATOM 365 CA CYS A 27 6.964 1.045 1.462 1.00 0.21 C ATOM 366 C CYS A 27 8.255 0.263 1.194 1.00 0.26 C ATOM 367 O CYS A 27 9.259 0.451 1.851 1.00 0.30 O ATOM 368 CB CYS A 27 7.286 2.465 1.929 1.00 0.24 C ATOM 369 SG CYS A 27 7.713 3.492 0.501 1.00 0.29 S ATOM 0 H CYS A 27 6.730 0.213 3.417 1.00 0.19 H new ATOM 0 HA CYS A 27 6.402 1.026 0.528 1.00 0.21 H new ATOM 0 HB2 CYS A 27 6.429 2.890 2.452 1.00 0.24 H new ATOM 0 HB3 CYS A 27 8.114 2.447 2.637 1.00 0.24 H new ATOM 374 N HIS A 28 8.232 -0.591 0.205 1.00 0.30 N ATOM 375 CA HIS A 28 9.446 -1.385 -0.180 1.00 0.38 C ATOM 376 C HIS A 28 9.977 -2.305 0.940 1.00 0.40 C ATOM 377 O HIS A 28 10.828 -3.132 0.685 1.00 0.46 O ATOM 378 CB HIS A 28 10.500 -0.336 -0.542 1.00 0.42 C ATOM 379 CG HIS A 28 10.205 0.218 -1.908 1.00 0.80 C ATOM 380 ND1 HIS A 28 11.055 0.022 -2.985 1.00 1.38 N ATOM 381 CD2 HIS A 28 9.158 0.964 -2.389 1.00 1.46 C ATOM 382 CE1 HIS A 28 10.511 0.638 -4.050 1.00 1.83 C ATOM 383 NE2 HIS A 28 9.353 1.228 -3.742 1.00 1.90 N ATOM 0 H HIS A 28 7.408 -0.778 -0.366 1.00 0.30 H new ATOM 0 HA HIS A 28 9.201 -2.063 -0.997 1.00 0.38 H new ATOM 0 HB2 HIS A 28 10.499 0.466 0.196 1.00 0.42 H new ATOM 0 HB3 HIS A 28 11.494 -0.783 -0.526 1.00 0.42 H new ATOM 0 HD1 HIS A 28 11.934 -0.496 -2.972 1.00 1.38 H new ATOM 0 HD2 HIS A 28 8.311 1.296 -1.806 1.00 1.46 H new ATOM 0 HE1 HIS A 28 10.956 0.654 -5.034 1.00 1.83 H new ATOM 391 N ASP A 29 9.507 -2.197 2.160 1.00 0.35 N ATOM 392 CA ASP A 29 10.035 -3.102 3.232 1.00 0.39 C ATOM 393 C ASP A 29 9.498 -2.706 4.608 1.00 0.35 C ATOM 394 O ASP A 29 9.047 -3.538 5.369 1.00 0.40 O ATOM 395 CB ASP A 29 11.556 -2.918 3.212 1.00 0.45 C ATOM 396 CG ASP A 29 11.890 -1.426 3.176 1.00 0.48 C ATOM 397 OD1 ASP A 29 11.679 -0.814 2.142 1.00 0.56 O ATOM 398 OD2 ASP A 29 12.352 -0.920 4.185 1.00 0.62 O ATOM 0 H ASP A 29 8.792 -1.533 2.458 1.00 0.35 H new ATOM 0 HA ASP A 29 9.731 -4.133 3.052 1.00 0.39 H new ATOM 0 HB2 ASP A 29 12.000 -3.380 4.094 1.00 0.45 H new ATOM 0 HB3 ASP A 29 11.982 -3.418 2.342 1.00 0.45 H new ATOM 403 N LYS A 30 9.567 -1.451 4.949 1.00 0.33 N ATOM 404 CA LYS A 30 9.086 -1.019 6.293 1.00 0.30 C ATOM 405 C LYS A 30 7.727 -0.326 6.196 1.00 0.27 C ATOM 406 O LYS A 30 7.236 -0.036 5.123 1.00 0.30 O ATOM 407 CB LYS A 30 10.151 -0.043 6.792 1.00 0.33 C ATOM 408 CG LYS A 30 10.147 -0.017 8.323 1.00 0.38 C ATOM 409 CD LYS A 30 9.924 1.418 8.810 1.00 0.45 C ATOM 410 CE LYS A 30 11.018 1.799 9.813 1.00 0.99 C ATOM 411 NZ LYS A 30 10.426 1.538 11.156 1.00 1.36 N ATOM 0 H LYS A 30 9.935 -0.705 4.358 1.00 0.33 H new ATOM 0 HA LYS A 30 8.949 -1.865 6.966 1.00 0.30 H new ATOM 0 HB2 LYS A 30 11.133 -0.342 6.426 1.00 0.33 H new ATOM 0 HB3 LYS A 30 9.956 0.955 6.401 1.00 0.33 H new ATOM 0 HG2 LYS A 30 9.361 -0.668 8.706 1.00 0.38 H new ATOM 0 HG3 LYS A 30 11.093 -0.399 8.706 1.00 0.38 H new ATOM 0 HD2 LYS A 30 9.937 2.105 7.964 1.00 0.45 H new ATOM 0 HD3 LYS A 30 8.943 1.506 9.277 1.00 0.45 H new ATOM 0 HE2 LYS A 30 11.919 1.205 9.658 1.00 0.99 H new ATOM 0 HE3 LYS A 30 11.304 2.845 9.705 1.00 0.99 H new ATOM 0 HZ1 LYS A 30 11.119 1.777 11.893 1.00 1.36 H new ATOM 0 HZ2 LYS A 30 9.574 2.122 11.280 1.00 1.36 H new ATOM 0 HZ3 LYS A 30 10.170 0.533 11.233 1.00 1.36 H new ATOM 425 N CYS A 31 7.121 -0.059 7.320 1.00 0.24 N ATOM 426 CA CYS A 31 5.795 0.617 7.315 1.00 0.22 C ATOM 427 C CYS A 31 5.977 2.136 7.393 1.00 0.21 C ATOM 428 O CYS A 31 6.283 2.683 8.433 1.00 0.24 O ATOM 429 CB CYS A 31 5.087 0.094 8.564 1.00 0.25 C ATOM 430 SG CYS A 31 3.306 0.023 8.257 1.00 0.30 S ATOM 0 H CYS A 31 7.489 -0.281 8.245 1.00 0.24 H new ATOM 0 HA CYS A 31 5.226 0.414 6.408 1.00 0.22 H new ATOM 0 HB2 CYS A 31 5.463 -0.896 8.821 1.00 0.25 H new ATOM 0 HB3 CYS A 31 5.295 0.745 9.413 1.00 0.25 H new ATOM 435 N VAL A 32 5.789 2.816 6.299 1.00 0.19 N ATOM 436 CA VAL A 32 5.950 4.297 6.297 1.00 0.19 C ATOM 437 C VAL A 32 4.971 4.922 5.298 1.00 0.18 C ATOM 438 O VAL A 32 4.275 4.230 4.583 1.00 0.20 O ATOM 439 CB VAL A 32 7.394 4.538 5.852 1.00 0.20 C ATOM 440 CG1 VAL A 32 8.329 3.577 6.591 1.00 0.25 C ATOM 441 CG2 VAL A 32 7.509 4.302 4.343 1.00 0.24 C ATOM 0 H VAL A 32 5.529 2.409 5.401 1.00 0.19 H new ATOM 0 HA VAL A 32 5.746 4.741 7.272 1.00 0.19 H new ATOM 0 HB VAL A 32 7.676 5.565 6.083 1.00 0.20 H new ATOM 0 HG11 VAL A 32 9.356 3.751 6.272 1.00 0.25 H new ATOM 0 HG12 VAL A 32 8.249 3.746 7.665 1.00 0.25 H new ATOM 0 HG13 VAL A 32 8.048 2.549 6.363 1.00 0.25 H new ATOM 0 HG21 VAL A 32 8.537 4.474 4.025 1.00 0.24 H new ATOM 0 HG22 VAL A 32 7.224 3.275 4.113 1.00 0.24 H new ATOM 0 HG23 VAL A 32 6.847 4.989 3.816 1.00 0.24 H new ATOM 451 N ARG A 33 4.915 6.224 5.237 1.00 0.19 N ATOM 452 CA ARG A 33 3.989 6.875 4.270 1.00 0.19 C ATOM 453 C ARG A 33 4.771 7.786 3.322 1.00 0.21 C ATOM 454 O ARG A 33 5.966 7.961 3.451 1.00 0.23 O ATOM 455 CB ARG A 33 3.000 7.682 5.113 1.00 0.20 C ATOM 456 CG ARG A 33 1.628 7.639 4.439 1.00 0.23 C ATOM 457 CD ARG A 33 1.050 9.052 4.355 1.00 0.35 C ATOM 458 NE ARG A 33 -0.094 8.936 3.409 1.00 0.56 N ATOM 459 CZ ARG A 33 -0.141 9.691 2.346 1.00 0.81 C ATOM 460 NH1 ARG A 33 0.794 9.603 1.440 1.00 0.85 N ATOM 461 NH2 ARG A 33 -1.125 10.534 2.188 1.00 1.24 N ATOM 0 H ARG A 33 5.467 6.861 5.811 1.00 0.19 H new ATOM 0 HA ARG A 33 3.470 6.144 3.650 1.00 0.19 H new ATOM 0 HB2 ARG A 33 2.939 7.270 6.120 1.00 0.20 H new ATOM 0 HB3 ARG A 33 3.340 8.713 5.210 1.00 0.20 H new ATOM 0 HG2 ARG A 33 1.716 7.212 3.440 1.00 0.23 H new ATOM 0 HG3 ARG A 33 0.955 6.993 5.003 1.00 0.23 H new ATOM 0 HD2 ARG A 33 0.721 9.404 5.333 1.00 0.35 H new ATOM 0 HD3 ARG A 33 1.793 9.763 3.993 1.00 0.35 H new ATOM 0 HE ARG A 33 -0.841 8.266 3.592 1.00 0.56 H new ATOM 0 HH11 ARG A 33 1.562 8.944 1.563 1.00 0.85 H new ATOM 0 HH12 ARG A 33 0.756 10.194 0.609 1.00 0.85 H new ATOM 0 HH21 ARG A 33 -1.857 10.602 2.895 1.00 1.24 H new ATOM 0 HH22 ARG A 33 -1.162 11.125 1.357 1.00 1.24 H new ATOM 475 N SER A 34 4.102 8.353 2.361 1.00 0.24 N ATOM 476 CA SER A 34 4.793 9.244 1.380 1.00 0.27 C ATOM 477 C SER A 34 5.656 10.299 2.088 1.00 0.27 C ATOM 478 O SER A 34 6.510 10.912 1.480 1.00 0.35 O ATOM 479 CB SER A 34 3.666 9.918 0.600 1.00 0.36 C ATOM 480 OG SER A 34 4.189 11.030 -0.115 1.00 0.98 O ATOM 0 H SER A 34 3.100 8.240 2.208 1.00 0.24 H new ATOM 0 HA SER A 34 5.469 8.680 0.737 1.00 0.27 H new ATOM 0 HB2 SER A 34 3.211 9.208 -0.091 1.00 0.36 H new ATOM 0 HB3 SER A 34 2.882 10.246 1.282 1.00 0.36 H new ATOM 0 HG SER A 34 3.468 11.464 -0.618 1.00 0.98 H new ATOM 486 N GLU A 35 5.439 10.532 3.355 1.00 0.32 N ATOM 487 CA GLU A 35 6.253 11.565 4.063 1.00 0.39 C ATOM 488 C GLU A 35 7.450 10.929 4.781 1.00 0.35 C ATOM 489 O GLU A 35 8.295 11.620 5.315 1.00 0.47 O ATOM 490 CB GLU A 35 5.296 12.201 5.070 1.00 0.52 C ATOM 491 CG GLU A 35 5.166 13.696 4.771 1.00 1.00 C ATOM 492 CD GLU A 35 4.442 14.388 5.926 1.00 1.53 C ATOM 493 OE1 GLU A 35 3.223 14.427 5.897 1.00 2.27 O ATOM 494 OE2 GLU A 35 5.119 14.867 6.822 1.00 1.69 O ATOM 0 H GLU A 35 4.740 10.057 3.927 1.00 0.32 H new ATOM 0 HA GLU A 35 6.668 12.297 3.370 1.00 0.39 H new ATOM 0 HB2 GLU A 35 4.319 11.721 5.014 1.00 0.52 H new ATOM 0 HB3 GLU A 35 5.666 12.052 6.084 1.00 0.52 H new ATOM 0 HG2 GLU A 35 6.153 14.136 4.631 1.00 1.00 H new ATOM 0 HG3 GLU A 35 4.616 13.845 3.842 1.00 1.00 H new ATOM 501 N GLU A 36 7.535 9.627 4.799 1.00 0.36 N ATOM 502 CA GLU A 36 8.689 8.974 5.486 1.00 0.35 C ATOM 503 C GLU A 36 9.538 8.193 4.478 1.00 0.34 C ATOM 504 O GLU A 36 10.740 8.089 4.618 1.00 0.40 O ATOM 505 CB GLU A 36 8.067 8.029 6.516 1.00 0.40 C ATOM 506 CG GLU A 36 8.136 8.672 7.902 1.00 0.63 C ATOM 507 CD GLU A 36 7.027 8.100 8.786 1.00 0.88 C ATOM 508 OE1 GLU A 36 6.797 6.904 8.715 1.00 1.18 O ATOM 509 OE2 GLU A 36 6.426 8.868 9.521 1.00 1.29 O ATOM 0 H GLU A 36 6.862 8.990 4.372 1.00 0.36 H new ATOM 0 HA GLU A 36 9.349 9.703 5.956 1.00 0.35 H new ATOM 0 HB2 GLU A 36 7.031 7.817 6.252 1.00 0.40 H new ATOM 0 HB3 GLU A 36 8.596 7.076 6.518 1.00 0.40 H new ATOM 0 HG2 GLU A 36 9.110 8.483 8.354 1.00 0.63 H new ATOM 0 HG3 GLU A 36 8.028 9.753 7.819 1.00 0.63 H new ATOM 516 N CYS A 37 8.927 7.647 3.461 1.00 0.37 N ATOM 517 CA CYS A 37 9.714 6.881 2.450 1.00 0.38 C ATOM 518 C CYS A 37 10.536 7.844 1.588 1.00 0.43 C ATOM 519 O CYS A 37 10.254 9.024 1.522 1.00 0.56 O ATOM 520 CB CYS A 37 8.675 6.149 1.598 1.00 0.36 C ATOM 521 SG CYS A 37 9.334 4.536 1.105 1.00 0.36 S ATOM 0 H CYS A 37 7.923 7.697 3.286 1.00 0.37 H new ATOM 0 HA CYS A 37 10.415 6.186 2.913 1.00 0.38 H new ATOM 0 HB2 CYS A 37 7.751 6.020 2.162 1.00 0.36 H new ATOM 0 HB3 CYS A 37 8.430 6.740 0.715 1.00 0.36 H new ATOM 526 N LEU A 38 11.551 7.353 0.933 1.00 0.52 N ATOM 527 CA LEU A 38 12.392 8.245 0.082 1.00 0.59 C ATOM 528 C LEU A 38 11.628 8.660 -1.179 1.00 0.60 C ATOM 529 O LEU A 38 11.273 9.810 -1.351 1.00 0.74 O ATOM 530 CB LEU A 38 13.612 7.404 -0.290 1.00 0.80 C ATOM 531 CG LEU A 38 14.632 7.452 0.847 1.00 1.15 C ATOM 532 CD1 LEU A 38 14.570 6.148 1.644 1.00 1.74 C ATOM 533 CD2 LEU A 38 16.034 7.626 0.261 1.00 1.46 C ATOM 0 H LEU A 38 11.836 6.374 0.949 1.00 0.52 H new ATOM 0 HA LEU A 38 12.668 9.163 0.601 1.00 0.59 H new ATOM 0 HB2 LEU A 38 13.312 6.373 -0.480 1.00 0.80 H new ATOM 0 HB3 LEU A 38 14.059 7.780 -1.210 1.00 0.80 H new ATOM 0 HG LEU A 38 14.405 8.290 1.506 1.00 1.15 H new ATOM 0 HD11 LEU A 38 15.298 6.182 2.455 1.00 1.74 H new ATOM 0 HD12 LEU A 38 13.570 6.022 2.059 1.00 1.74 H new ATOM 0 HD13 LEU A 38 14.798 5.309 0.987 1.00 1.74 H new ATOM 0 HD21 LEU A 38 16.764 7.661 1.069 1.00 1.46 H new ATOM 0 HD22 LEU A 38 16.260 6.787 -0.397 1.00 1.46 H new ATOM 0 HD23 LEU A 38 16.078 8.555 -0.308 1.00 1.46 H new ATOM 545 N SER A 39 11.380 7.734 -2.065 1.00 0.69 N ATOM 546 CA SER A 39 10.647 8.078 -3.317 1.00 0.86 C ATOM 547 C SER A 39 9.149 8.234 -3.037 1.00 0.68 C ATOM 548 O SER A 39 8.694 8.059 -1.925 1.00 0.60 O ATOM 549 CB SER A 39 10.897 6.900 -4.258 1.00 1.13 C ATOM 550 OG SER A 39 11.964 7.226 -5.140 1.00 1.59 O ATOM 0 H SER A 39 11.653 6.755 -1.976 1.00 0.69 H new ATOM 0 HA SER A 39 10.986 9.022 -3.744 1.00 0.86 H new ATOM 0 HB2 SER A 39 11.143 6.006 -3.684 1.00 1.13 H new ATOM 0 HB3 SER A 39 9.995 6.675 -4.827 1.00 1.13 H new ATOM 0 HG SER A 39 12.130 6.473 -5.745 1.00 1.59 H new ATOM 556 N GLY A 40 8.380 8.563 -4.041 1.00 0.77 N ATOM 557 CA GLY A 40 6.913 8.730 -3.835 1.00 0.71 C ATOM 558 C GLY A 40 6.213 7.381 -4.013 1.00 0.55 C ATOM 559 O GLY A 40 5.136 7.298 -4.571 1.00 0.65 O ATOM 0 H GLY A 40 8.705 8.723 -4.994 1.00 0.77 H new ATOM 0 HA2 GLY A 40 6.718 9.123 -2.837 1.00 0.71 H new ATOM 0 HA3 GLY A 40 6.516 9.454 -4.546 1.00 0.71 H new ATOM 563 N THR A 41 6.814 6.322 -3.545 1.00 0.46 N ATOM 564 CA THR A 41 6.178 4.980 -3.689 1.00 0.38 C ATOM 565 C THR A 41 5.488 4.578 -2.384 1.00 0.34 C ATOM 566 O THR A 41 6.052 4.688 -1.314 1.00 0.52 O ATOM 567 CB THR A 41 7.332 4.027 -4.001 1.00 0.55 C ATOM 568 OG1 THR A 41 6.858 2.687 -3.971 1.00 0.65 O ATOM 569 CG2 THR A 41 8.439 4.201 -2.960 1.00 0.69 C ATOM 0 H THR A 41 7.716 6.327 -3.070 1.00 0.46 H new ATOM 0 HA THR A 41 5.415 4.966 -4.468 1.00 0.38 H new ATOM 0 HB THR A 41 7.730 4.251 -4.991 1.00 0.55 H new ATOM 0 HG1 THR A 41 7.618 2.070 -4.024 1.00 0.65 H new ATOM 0 HG21 THR A 41 9.260 3.520 -3.185 1.00 0.69 H new ATOM 0 HG22 THR A 41 8.802 5.228 -2.984 1.00 0.69 H new ATOM 0 HG23 THR A 41 8.044 3.978 -1.969 1.00 0.69 H new ATOM 577 N TRP A 42 4.272 4.110 -2.460 1.00 0.24 N ATOM 578 CA TRP A 42 3.555 3.699 -1.219 1.00 0.21 C ATOM 579 C TRP A 42 2.587 2.551 -1.516 1.00 0.23 C ATOM 580 O TRP A 42 1.822 2.599 -2.459 1.00 0.28 O ATOM 581 CB TRP A 42 2.786 4.940 -0.765 1.00 0.22 C ATOM 582 CG TRP A 42 2.204 4.686 0.584 1.00 0.21 C ATOM 583 CD1 TRP A 42 2.913 4.621 1.733 1.00 0.19 C ATOM 584 CD2 TRP A 42 0.812 4.459 0.946 1.00 0.23 C ATOM 585 NE1 TRP A 42 2.047 4.367 2.778 1.00 0.20 N ATOM 586 CE2 TRP A 42 0.738 4.261 2.345 1.00 0.22 C ATOM 587 CE3 TRP A 42 -0.383 4.407 0.205 1.00 0.29 C ATOM 588 CZ2 TRP A 42 -0.478 4.019 2.986 1.00 0.26 C ATOM 589 CZ3 TRP A 42 -1.608 4.165 0.846 1.00 0.33 C ATOM 590 CH2 TRP A 42 -1.656 3.971 2.234 1.00 0.31 C ATOM 0 H TRP A 42 3.745 3.995 -3.326 1.00 0.24 H new ATOM 0 HA TRP A 42 4.243 3.344 -0.452 1.00 0.21 H new ATOM 0 HB2 TRP A 42 3.451 5.803 -0.731 1.00 0.22 H new ATOM 0 HB3 TRP A 42 1.995 5.174 -1.478 1.00 0.22 H new ATOM 0 HD1 TRP A 42 3.982 4.747 1.820 1.00 0.19 H new ATOM 0 HE1 TRP A 42 2.337 4.269 3.751 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -0.357 4.554 -0.865 1.00 0.29 H new ATOM 0 HZ2 TRP A 42 -0.509 3.870 4.055 1.00 0.26 H new ATOM 0 HZ3 TRP A 42 -2.519 4.128 0.267 1.00 0.33 H new ATOM 0 HH2 TRP A 42 -2.602 3.785 2.722 1.00 0.31 H new ATOM 601 N THR A 43 2.613 1.519 -0.715 1.00 0.21 N ATOM 602 CA THR A 43 1.693 0.369 -0.950 1.00 0.23 C ATOM 603 C THR A 43 1.053 -0.078 0.368 1.00 0.22 C ATOM 604 O THR A 43 1.698 -0.138 1.397 1.00 0.25 O ATOM 605 CB THR A 43 2.580 -0.742 -1.516 1.00 0.25 C ATOM 606 OG1 THR A 43 1.885 -1.980 -1.452 1.00 0.34 O ATOM 607 CG2 THR A 43 3.867 -0.837 -0.697 1.00 0.26 C ATOM 0 H THR A 43 3.231 1.423 0.091 1.00 0.21 H new ATOM 0 HA THR A 43 0.879 0.627 -1.627 1.00 0.23 H new ATOM 0 HB THR A 43 2.827 -0.516 -2.553 1.00 0.25 H new ATOM 0 HG1 THR A 43 2.451 -2.692 -1.816 1.00 0.34 H new ATOM 0 HG21 THR A 43 4.498 -1.629 -1.101 1.00 0.26 H new ATOM 0 HG22 THR A 43 4.400 0.112 -0.746 1.00 0.26 H new ATOM 0 HG23 THR A 43 3.622 -1.063 0.341 1.00 0.26 H new ATOM 615 N GLN A 44 -0.213 -0.398 0.344 1.00 0.22 N ATOM 616 CA GLN A 44 -0.897 -0.845 1.591 1.00 0.22 C ATOM 617 C GLN A 44 -1.450 -2.259 1.402 1.00 0.24 C ATOM 618 O GLN A 44 -2.399 -2.658 2.048 1.00 0.28 O ATOM 619 CB GLN A 44 -2.036 0.155 1.800 1.00 0.28 C ATOM 620 CG GLN A 44 -2.997 0.090 0.612 1.00 0.39 C ATOM 621 CD GLN A 44 -4.207 0.990 0.877 1.00 0.62 C ATOM 622 OE1 GLN A 44 -4.764 0.984 2.057 1.00 0.89 O flip ATOM 623 NE2 GLN A 44 -4.650 1.705 0.000 1.00 0.72 N flip ATOM 0 H GLN A 44 -0.804 -0.369 -0.487 1.00 0.22 H new ATOM 0 HA GLN A 44 -0.224 -0.875 2.448 1.00 0.22 H new ATOM 0 HB2 GLN A 44 -2.568 -0.071 2.724 1.00 0.28 H new ATOM 0 HB3 GLN A 44 -1.635 1.163 1.902 1.00 0.28 H new ATOM 0 HG2 GLN A 44 -2.488 0.408 -0.298 1.00 0.39 H new ATOM 0 HG3 GLN A 44 -3.324 -0.937 0.452 1.00 0.39 H new ATOM 0 HE21 GLN A 44 -4.215 1.710 -0.922 1.00 0.72 H new ATOM 0 HE22 GLN A 44 -5.457 2.300 0.186 1.00 0.72 H new ATOM 632 N GLN A 45 -0.863 -3.021 0.519 1.00 0.23 N ATOM 633 CA GLN A 45 -1.354 -4.410 0.284 1.00 0.27 C ATOM 634 C GLN A 45 -0.232 -5.277 -0.296 1.00 0.28 C ATOM 635 O GLN A 45 0.113 -5.167 -1.455 1.00 0.33 O ATOM 636 CB GLN A 45 -2.491 -4.257 -0.727 1.00 0.34 C ATOM 637 CG GLN A 45 -3.835 -4.357 -0.005 1.00 0.66 C ATOM 638 CD GLN A 45 -4.969 -4.208 -1.020 1.00 1.13 C ATOM 639 OE1 GLN A 45 -5.467 -5.186 -1.540 1.00 1.96 O ATOM 640 NE2 GLN A 45 -5.401 -3.015 -1.327 1.00 1.44 N ATOM 0 H GLN A 45 -0.064 -2.742 -0.050 1.00 0.23 H new ATOM 0 HA GLN A 45 -1.685 -4.894 1.203 1.00 0.27 H new ATOM 0 HB2 GLN A 45 -2.411 -3.297 -1.237 1.00 0.34 H new ATOM 0 HB3 GLN A 45 -2.419 -5.031 -1.491 1.00 0.34 H new ATOM 0 HG2 GLN A 45 -3.915 -5.316 0.508 1.00 0.66 H new ATOM 0 HG3 GLN A 45 -3.910 -3.581 0.757 1.00 0.66 H new ATOM 0 HE21 GLN A 45 -4.983 -2.193 -0.891 1.00 1.44 H new ATOM 0 HE22 GLN A 45 -6.157 -2.905 -2.003 1.00 1.44 H new ATOM 649 N ILE A 46 0.340 -6.138 0.502 1.00 0.26 N ATOM 650 CA ILE A 46 1.439 -7.008 -0.006 1.00 0.30 C ATOM 651 C ILE A 46 1.455 -8.344 0.744 1.00 0.30 C ATOM 652 O ILE A 46 1.732 -9.381 0.176 1.00 0.35 O ATOM 653 CB ILE A 46 2.723 -6.224 0.266 1.00 0.34 C ATOM 654 CG1 ILE A 46 3.892 -6.893 -0.458 1.00 0.47 C ATOM 655 CG2 ILE A 46 3.001 -6.205 1.771 1.00 0.38 C ATOM 656 CD1 ILE A 46 4.466 -5.930 -1.500 1.00 0.73 C ATOM 0 H ILE A 46 0.094 -6.276 1.482 1.00 0.26 H new ATOM 0 HA ILE A 46 1.320 -7.243 -1.064 1.00 0.30 H new ATOM 0 HB ILE A 46 2.607 -5.202 -0.096 1.00 0.34 H new ATOM 0 HG12 ILE A 46 4.665 -7.173 0.258 1.00 0.47 H new ATOM 0 HG13 ILE A 46 3.557 -7.811 -0.941 1.00 0.47 H new ATOM 0 HG21 ILE A 46 3.916 -5.646 1.965 1.00 0.38 H new ATOM 0 HG22 ILE A 46 2.168 -5.729 2.289 1.00 0.38 H new ATOM 0 HG23 ILE A 46 3.116 -7.227 2.133 1.00 0.38 H new ATOM 0 HD11 ILE A 46 5.299 -6.407 -2.016 1.00 0.73 H new ATOM 0 HD12 ILE A 46 3.692 -5.672 -2.222 1.00 0.73 H new ATOM 0 HD13 ILE A 46 4.816 -5.025 -1.005 1.00 0.73 H new ATOM 668 N CYS A 47 1.162 -8.327 2.016 1.00 0.28 N ATOM 669 CA CYS A 47 1.164 -9.596 2.799 1.00 0.31 C ATOM 670 C CYS A 47 -0.208 -9.828 3.437 1.00 0.32 C ATOM 671 O CYS A 47 -0.977 -8.909 3.633 1.00 0.44 O ATOM 672 CB CYS A 47 2.227 -9.390 3.878 1.00 0.34 C ATOM 673 SG CYS A 47 1.859 -7.879 4.806 1.00 0.36 S ATOM 0 H CYS A 47 0.921 -7.490 2.547 1.00 0.28 H new ATOM 0 HA CYS A 47 1.375 -10.465 2.176 1.00 0.31 H new ATOM 0 HB2 CYS A 47 2.248 -10.247 4.551 1.00 0.34 H new ATOM 0 HB3 CYS A 47 3.214 -9.318 3.422 1.00 0.34 H new ATOM 678 N LEU A 48 -0.518 -11.051 3.770 1.00 0.34 N ATOM 679 CA LEU A 48 -1.836 -11.334 4.401 1.00 0.39 C ATOM 680 C LEU A 48 -1.704 -11.290 5.925 1.00 0.46 C ATOM 681 O LEU A 48 -2.721 -11.375 6.592 1.00 0.57 O ATOM 682 CB LEU A 48 -2.217 -12.745 3.939 1.00 0.51 C ATOM 683 CG LEU A 48 -2.305 -12.816 2.405 1.00 0.61 C ATOM 684 CD1 LEU A 48 -2.764 -11.471 1.823 1.00 0.70 C ATOM 685 CD2 LEU A 48 -0.931 -13.173 1.834 1.00 0.68 C ATOM 686 OXT LEU A 48 -0.586 -11.172 6.399 1.00 0.56 O ATOM 0 H LEU A 48 0.083 -11.864 3.633 1.00 0.34 H new ATOM 0 HA LEU A 48 -2.592 -10.601 4.118 1.00 0.39 H new ATOM 0 HB2 LEU A 48 -1.478 -13.461 4.298 1.00 0.51 H new ATOM 0 HB3 LEU A 48 -3.175 -13.029 4.376 1.00 0.51 H new ATOM 0 HG LEU A 48 -3.033 -13.580 2.133 1.00 0.61 H new ATOM 0 HD11 LEU A 48 -2.819 -11.544 0.737 1.00 0.70 H new ATOM 0 HD12 LEU A 48 -3.747 -11.219 2.220 1.00 0.70 H new ATOM 0 HD13 LEU A 48 -2.052 -10.693 2.098 1.00 0.70 H new ATOM 0 HD21 LEU A 48 -0.991 -13.224 0.747 1.00 0.68 H new ATOM 0 HD22 LEU A 48 -0.208 -12.410 2.122 1.00 0.68 H new ATOM 0 HD23 LEU A 48 -0.614 -14.140 2.226 1.00 0.68 H new TER 698 LEU A 48