USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 482 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 19 GLN :FLIP amide:sc= -0.102 F(o=-1.7,f=-0.21) USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= -0.105 F(o=-1.2,f=-0.21) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot -25:sc= -1.02! USER MOD Single : A 11 GLN : amide:sc= 0.419 K(o=0.42,f=-0.28) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -71:sc= -1.03 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN :FLIP amide:sc= -6.76! C(o=-7.5!,f=-6.8!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -159:sc= -4.96! USER MOD Single : A 53 MET CE :methyl -124:sc= -2! (180deg=-3.8!) USER MOD Single : A 56 SER OG : rot 170:sc= 0.321 USER MOD Single : A 57 ASN : amide:sc= -0.243 K(o=-0.24,f=-1.9!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 39:sc= 0.298 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.252 -6.838 4.402 1.00 0.00 N ATOM 2 CA GLY A 1 -24.260 -7.883 5.412 1.00 0.00 C ATOM 3 C GLY A 1 -22.973 -8.708 5.359 1.00 0.00 C ATOM 4 O GLY A 1 -21.942 -8.290 5.884 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.136 -6.293 4.459 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.443 -6.204 4.564 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.171 -7.268 3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.370 -7.437 6.401 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.120 -8.535 5.259 1.00 0.00 H new ATOM 8 N SER A 2 -23.074 -9.863 4.719 1.00 0.00 N ATOM 9 CA SER A 2 -21.931 -10.750 4.590 1.00 0.00 C ATOM 10 C SER A 2 -21.830 -11.269 3.154 1.00 0.00 C ATOM 11 O SER A 2 -22.438 -12.282 2.812 1.00 0.00 O ATOM 12 CB SER A 2 -22.027 -11.920 5.571 1.00 0.00 C ATOM 13 OG SER A 2 -20.772 -12.571 5.751 1.00 0.00 O ATOM 0 H SER A 2 -23.931 -10.205 4.284 1.00 0.00 H new ATOM 0 HA SER A 2 -21.031 -10.184 4.829 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.388 -11.557 6.533 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.760 -12.640 5.206 1.00 0.00 H new ATOM 0 HG SER A 2 -20.875 -13.311 6.385 1.00 0.00 H new ATOM 19 N SER A 3 -21.057 -10.551 2.352 1.00 0.00 N ATOM 20 CA SER A 3 -20.869 -10.926 0.961 1.00 0.00 C ATOM 21 C SER A 3 -19.487 -11.554 0.771 1.00 0.00 C ATOM 22 O SER A 3 -19.374 -12.680 0.288 1.00 0.00 O ATOM 23 CB SER A 3 -21.035 -9.718 0.037 1.00 0.00 C ATOM 24 OG SER A 3 -22.341 -9.155 0.124 1.00 0.00 O ATOM 0 H SER A 3 -20.554 -9.712 2.639 1.00 0.00 H new ATOM 0 HA SER A 3 -21.633 -11.658 0.698 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.295 -8.960 0.295 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.838 -10.019 -0.992 1.00 0.00 H new ATOM 0 HG SER A 3 -22.406 -8.385 -0.479 1.00 0.00 H new ATOM 30 N GLY A 4 -18.470 -10.799 1.159 1.00 0.00 N ATOM 31 CA GLY A 4 -17.100 -11.267 1.037 1.00 0.00 C ATOM 32 C GLY A 4 -16.207 -10.192 0.416 1.00 0.00 C ATOM 33 O GLY A 4 -15.577 -9.413 1.130 1.00 0.00 O ATOM 0 H GLY A 4 -18.567 -9.866 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.716 -11.540 2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.073 -12.167 0.423 1.00 0.00 H new ATOM 37 N SER A 5 -16.179 -10.184 -0.909 1.00 0.00 N ATOM 38 CA SER A 5 -15.373 -9.218 -1.635 1.00 0.00 C ATOM 39 C SER A 5 -13.895 -9.402 -1.286 1.00 0.00 C ATOM 40 O SER A 5 -13.565 -9.989 -0.256 1.00 0.00 O ATOM 41 CB SER A 5 -15.817 -7.787 -1.326 1.00 0.00 C ATOM 42 OG SER A 5 -15.918 -6.992 -2.505 1.00 0.00 O ATOM 0 H SER A 5 -16.702 -10.832 -1.498 1.00 0.00 H new ATOM 0 HA SER A 5 -15.512 -9.390 -2.702 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.782 -7.808 -0.820 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.107 -7.328 -0.639 1.00 0.00 H new ATOM 0 HG SER A 5 -16.206 -6.086 -2.265 1.00 0.00 H new ATOM 48 N SER A 6 -13.044 -8.889 -2.163 1.00 0.00 N ATOM 49 CA SER A 6 -11.609 -8.989 -1.960 1.00 0.00 C ATOM 50 C SER A 6 -11.004 -7.593 -1.803 1.00 0.00 C ATOM 51 O SER A 6 -11.034 -6.791 -2.735 1.00 0.00 O ATOM 52 CB SER A 6 -10.940 -9.731 -3.119 1.00 0.00 C ATOM 53 OG SER A 6 -9.519 -9.712 -3.015 1.00 0.00 O ATOM 0 H SER A 6 -13.321 -8.403 -3.016 1.00 0.00 H new ATOM 0 HA SER A 6 -11.431 -9.559 -1.048 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.288 -10.764 -3.138 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.241 -9.276 -4.063 1.00 0.00 H new ATOM 0 HG SER A 6 -9.129 -10.197 -3.772 1.00 0.00 H new ATOM 59 N GLY A 7 -10.468 -7.345 -0.617 1.00 0.00 N ATOM 60 CA GLY A 7 -9.857 -6.060 -0.325 1.00 0.00 C ATOM 61 C GLY A 7 -8.995 -6.136 0.936 1.00 0.00 C ATOM 62 O GLY A 7 -9.516 -6.287 2.040 1.00 0.00 O ATOM 0 H GLY A 7 -10.444 -8.013 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.245 -5.744 -1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.633 -5.306 -0.194 1.00 0.00 H new ATOM 66 N ARG A 8 -7.690 -6.028 0.730 1.00 0.00 N ATOM 67 CA ARG A 8 -6.751 -6.082 1.838 1.00 0.00 C ATOM 68 C ARG A 8 -6.359 -4.668 2.271 1.00 0.00 C ATOM 69 O ARG A 8 -6.481 -3.721 1.496 1.00 0.00 O ATOM 70 CB ARG A 8 -5.490 -6.858 1.452 1.00 0.00 C ATOM 71 CG ARG A 8 -5.773 -8.360 1.372 1.00 0.00 C ATOM 72 CD ARG A 8 -6.374 -8.733 0.015 1.00 0.00 C ATOM 73 NE ARG A 8 -6.875 -10.125 0.049 1.00 0.00 N ATOM 74 CZ ARG A 8 -6.087 -11.208 0.025 1.00 0.00 C ATOM 75 NH1 ARG A 8 -4.755 -11.067 -0.034 1.00 0.00 N ATOM 76 NH2 ARG A 8 -6.629 -12.433 0.059 1.00 0.00 N ATOM 0 H ARG A 8 -7.261 -5.903 -0.187 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.242 -6.595 2.665 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.120 -6.502 0.490 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.705 -6.671 2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.849 -8.917 1.530 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.459 -8.647 2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.188 -8.051 -0.232 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.622 -8.627 -0.767 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.884 -10.269 0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.342 -10.135 -0.061 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.155 -11.892 -0.052 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.642 -12.541 0.103 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.028 -13.257 0.041 1.00 0.00 H new ATOM 90 N ARG A 9 -5.895 -4.571 3.508 1.00 0.00 N ATOM 91 CA ARG A 9 -5.483 -3.288 4.054 1.00 0.00 C ATOM 92 C ARG A 9 -4.083 -3.394 4.662 1.00 0.00 C ATOM 93 O ARG A 9 -3.726 -4.425 5.231 1.00 0.00 O ATOM 94 CB ARG A 9 -6.462 -2.807 5.127 1.00 0.00 C ATOM 95 CG ARG A 9 -7.346 -1.676 4.596 1.00 0.00 C ATOM 96 CD ARG A 9 -8.230 -1.104 5.705 1.00 0.00 C ATOM 97 NE ARG A 9 -9.502 -0.607 5.133 1.00 0.00 N ATOM 98 CZ ARG A 9 -9.666 0.620 4.621 1.00 0.00 C ATOM 99 NH1 ARG A 9 -8.641 1.483 4.606 1.00 0.00 N ATOM 100 NH2 ARG A 9 -10.856 0.985 4.124 1.00 0.00 N ATOM 0 H ARG A 9 -5.795 -5.359 4.148 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.474 -2.567 3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.086 -3.639 5.454 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.909 -2.462 6.000 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.721 -0.886 4.180 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.971 -2.049 3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.433 -1.872 6.452 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.709 -0.293 6.215 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.303 -1.238 5.129 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.735 1.206 4.985 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.766 2.417 4.216 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.637 0.329 4.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.981 1.919 3.734 1.00 0.00 H new ATOM 114 N CYS A 10 -3.328 -2.315 4.521 1.00 0.00 N ATOM 115 CA CYS A 10 -1.975 -2.274 5.049 1.00 0.00 C ATOM 116 C CYS A 10 -1.644 -0.824 5.410 1.00 0.00 C ATOM 117 O CYS A 10 -2.145 0.106 4.780 1.00 0.00 O ATOM 118 CB CYS A 10 -0.964 -2.861 4.061 1.00 0.00 C ATOM 119 SG CYS A 10 -1.557 -4.480 3.448 1.00 0.00 S ATOM 0 H CYS A 10 -3.627 -1.462 4.049 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.912 -2.894 5.943 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.820 -2.177 3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.005 -2.979 4.546 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.362 -5.007 4.322 1.00 0.00 H new ATOM 125 N GLN A 11 -0.803 -0.678 6.423 1.00 0.00 N ATOM 126 CA GLN A 11 -0.399 0.643 6.875 1.00 0.00 C ATOM 127 C GLN A 11 1.013 0.964 6.383 1.00 0.00 C ATOM 128 O GLN A 11 1.890 0.101 6.394 1.00 0.00 O ATOM 129 CB GLN A 11 -0.486 0.751 8.399 1.00 0.00 C ATOM 130 CG GLN A 11 -0.664 2.206 8.836 1.00 0.00 C ATOM 131 CD GLN A 11 -1.487 2.295 10.123 1.00 0.00 C ATOM 132 OE1 GLN A 11 -1.459 1.417 10.970 1.00 0.00 O ATOM 133 NE2 GLN A 11 -2.218 3.401 10.222 1.00 0.00 N ATOM 0 H GLN A 11 -0.390 -1.452 6.944 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.085 1.376 6.451 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.322 0.154 8.762 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.418 0.341 8.848 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.312 2.665 8.992 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.158 2.769 8.044 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.195 4.096 9.476 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.802 3.555 11.044 1.00 0.00 H new ATOM 142 N VAL A 12 1.190 2.208 5.962 1.00 0.00 N ATOM 143 CA VAL A 12 2.481 2.654 5.466 1.00 0.00 C ATOM 144 C VAL A 12 3.420 2.898 6.649 1.00 0.00 C ATOM 145 O VAL A 12 3.219 3.832 7.423 1.00 0.00 O ATOM 146 CB VAL A 12 2.303 3.888 4.579 1.00 0.00 C ATOM 147 CG1 VAL A 12 3.652 4.543 4.275 1.00 0.00 C ATOM 148 CG2 VAL A 12 1.562 3.533 3.289 1.00 0.00 C ATOM 0 H VAL A 12 0.461 2.921 5.954 1.00 0.00 H new ATOM 0 HA VAL A 12 2.937 1.885 4.842 1.00 0.00 H new ATOM 0 HB VAL A 12 1.696 4.610 5.126 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.498 5.418 3.643 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.127 4.848 5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.294 3.830 3.758 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.449 4.428 2.677 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.131 2.785 2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.578 3.133 3.533 1.00 0.00 H new ATOM 158 N ALA A 13 4.426 2.042 6.751 1.00 0.00 N ATOM 159 CA ALA A 13 5.397 2.152 7.827 1.00 0.00 C ATOM 160 C ALA A 13 6.470 3.171 7.437 1.00 0.00 C ATOM 161 O ALA A 13 7.115 3.761 8.302 1.00 0.00 O ATOM 162 CB ALA A 13 5.984 0.773 8.129 1.00 0.00 C ATOM 0 H ALA A 13 4.590 1.269 6.106 1.00 0.00 H new ATOM 0 HA ALA A 13 4.920 2.509 8.740 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.712 0.856 8.936 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.185 0.095 8.430 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.474 0.383 7.237 1.00 0.00 H new ATOM 168 N PHE A 14 6.628 3.345 6.133 1.00 0.00 N ATOM 169 CA PHE A 14 7.612 4.282 5.617 1.00 0.00 C ATOM 170 C PHE A 14 7.075 5.022 4.390 1.00 0.00 C ATOM 171 O PHE A 14 6.726 4.399 3.389 1.00 0.00 O ATOM 172 CB PHE A 14 8.838 3.463 5.208 1.00 0.00 C ATOM 173 CG PHE A 14 9.189 2.338 6.184 1.00 0.00 C ATOM 174 CD1 PHE A 14 8.516 1.157 6.131 1.00 0.00 C ATOM 175 CD2 PHE A 14 10.174 2.519 7.104 1.00 0.00 C ATOM 176 CE1 PHE A 14 8.842 0.113 7.036 1.00 0.00 C ATOM 177 CE2 PHE A 14 10.499 1.475 8.010 1.00 0.00 C ATOM 178 CZ PHE A 14 9.827 0.294 7.957 1.00 0.00 C ATOM 0 H PHE A 14 6.091 2.853 5.418 1.00 0.00 H new ATOM 0 HA PHE A 14 7.854 5.024 6.378 1.00 0.00 H new ATOM 0 HB2 PHE A 14 8.662 3.033 4.222 1.00 0.00 H new ATOM 0 HB3 PHE A 14 9.694 4.131 5.116 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.734 1.014 5.400 1.00 0.00 H new ATOM 0 HD2 PHE A 14 10.709 3.456 7.146 1.00 0.00 H new ATOM 0 HE1 PHE A 14 8.308 -0.825 6.993 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.280 1.619 8.742 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.075 -0.500 8.646 1.00 0.00 H new ATOM 188 N SER A 15 7.025 6.340 4.509 1.00 0.00 N ATOM 189 CA SER A 15 6.536 7.172 3.422 1.00 0.00 C ATOM 190 C SER A 15 7.384 6.947 2.169 1.00 0.00 C ATOM 191 O SER A 15 8.596 6.754 2.262 1.00 0.00 O ATOM 192 CB SER A 15 6.547 8.651 3.813 1.00 0.00 C ATOM 193 OG SER A 15 7.837 9.235 3.654 1.00 0.00 O ATOM 0 H SER A 15 7.315 6.853 5.342 1.00 0.00 H new ATOM 0 HA SER A 15 5.505 6.888 3.211 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.826 9.193 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.227 8.754 4.850 1.00 0.00 H new ATOM 0 HG SER A 15 7.802 10.180 3.912 1.00 0.00 H new ATOM 199 N TYR A 16 6.715 6.979 1.026 1.00 0.00 N ATOM 200 CA TYR A 16 7.392 6.782 -0.244 1.00 0.00 C ATOM 201 C TYR A 16 6.933 7.813 -1.276 1.00 0.00 C ATOM 202 O TYR A 16 5.786 7.785 -1.719 1.00 0.00 O ATOM 203 CB TYR A 16 6.991 5.385 -0.723 1.00 0.00 C ATOM 204 CG TYR A 16 7.420 5.072 -2.158 1.00 0.00 C ATOM 205 CD1 TYR A 16 6.635 5.483 -3.217 1.00 0.00 C ATOM 206 CD2 TYR A 16 8.590 4.380 -2.393 1.00 0.00 C ATOM 207 CE1 TYR A 16 7.038 5.189 -4.568 1.00 0.00 C ATOM 208 CE2 TYR A 16 8.993 4.086 -3.744 1.00 0.00 C ATOM 209 CZ TYR A 16 8.197 4.505 -4.765 1.00 0.00 C ATOM 210 OH TYR A 16 8.578 4.227 -6.040 1.00 0.00 O ATOM 0 H TYR A 16 5.710 7.139 0.953 1.00 0.00 H new ATOM 0 HA TYR A 16 8.470 6.890 -0.125 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.428 4.643 -0.054 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.908 5.283 -0.648 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.719 6.025 -3.032 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.203 4.059 -1.564 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.434 5.504 -5.406 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.907 3.545 -3.942 1.00 0.00 H new ATOM 0 HH TYR A 16 7.986 3.543 -6.417 1.00 0.00 H new ATOM 220 N LEU A 17 7.853 8.698 -1.630 1.00 0.00 N ATOM 221 CA LEU A 17 7.557 9.737 -2.603 1.00 0.00 C ATOM 222 C LEU A 17 7.698 9.163 -4.014 1.00 0.00 C ATOM 223 O LEU A 17 8.727 8.579 -4.351 1.00 0.00 O ATOM 224 CB LEU A 17 8.426 10.970 -2.350 1.00 0.00 C ATOM 225 CG LEU A 17 8.205 11.686 -1.016 1.00 0.00 C ATOM 226 CD1 LEU A 17 6.876 12.443 -1.014 1.00 0.00 C ATOM 227 CD2 LEU A 17 8.309 10.706 0.155 1.00 0.00 C ATOM 0 H LEU A 17 8.804 8.717 -1.261 1.00 0.00 H new ATOM 0 HA LEU A 17 6.526 10.076 -2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.472 10.671 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.252 11.684 -3.155 1.00 0.00 H new ATOM 0 HG LEU A 17 8.996 12.425 -0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.743 12.943 -0.055 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.879 13.185 -1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.057 11.741 -1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.148 11.240 1.092 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.553 9.928 0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.300 10.251 0.162 1.00 0.00 H new ATOM 239 N PRO A 18 6.621 9.355 -4.822 1.00 0.00 N ATOM 240 CA PRO A 18 6.615 8.863 -6.190 1.00 0.00 C ATOM 241 C PRO A 18 7.490 9.737 -7.090 1.00 0.00 C ATOM 242 O PRO A 18 7.156 10.890 -7.357 1.00 0.00 O ATOM 243 CB PRO A 18 5.152 8.864 -6.601 1.00 0.00 C ATOM 244 CG PRO A 18 4.444 9.788 -5.624 1.00 0.00 C ATOM 245 CD PRO A 18 5.386 10.042 -4.458 1.00 0.00 C ATOM 0 HA PRO A 18 7.039 7.863 -6.280 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.035 9.216 -7.626 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.734 7.858 -6.560 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.177 10.726 -6.111 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.516 9.335 -5.274 1.00 0.00 H new ATOM 0 HD2 PRO A 18 5.555 11.109 -4.311 1.00 0.00 H new ATOM 0 HD3 PRO A 18 4.976 9.653 -3.526 1.00 0.00 H new ATOM 253 N GLN A 19 8.594 9.154 -7.535 1.00 0.00 N ATOM 254 CA GLN A 19 9.519 9.865 -8.400 1.00 0.00 C ATOM 255 C GLN A 19 8.887 10.102 -9.773 1.00 0.00 C ATOM 256 O GLN A 19 9.479 10.760 -10.628 1.00 0.00 O ATOM 257 CB GLN A 19 10.842 9.107 -8.529 1.00 0.00 C ATOM 258 CG GLN A 19 10.599 7.623 -8.812 1.00 0.00 C ATOM 259 CD GLN A 19 11.373 7.168 -10.051 1.00 0.00 C ATOM 260 OE1 GLN A 19 11.097 7.868 -11.148 1.00 0.00 O flip ATOM 261 NE2 GLN A 19 12.167 6.243 -10.013 1.00 0.00 N flip ATOM 0 H GLN A 19 8.868 8.197 -7.312 1.00 0.00 H new ATOM 0 HA GLN A 19 9.735 10.834 -7.949 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.437 9.541 -9.332 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.419 9.216 -7.610 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.904 7.030 -7.950 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.533 7.447 -8.959 1.00 0.00 H new ATOM 0 HE21 GLN A 19 12.332 5.748 -9.137 1.00 0.00 H new ATOM 0 HE22 GLN A 19 12.666 5.965 -10.858 1.00 0.00 H new ATOM 270 N ASN A 20 7.694 9.552 -9.942 1.00 0.00 N ATOM 271 CA ASN A 20 6.975 9.695 -11.197 1.00 0.00 C ATOM 272 C ASN A 20 5.555 10.189 -10.913 1.00 0.00 C ATOM 273 O ASN A 20 5.138 10.260 -9.757 1.00 0.00 O ATOM 274 CB ASN A 20 6.873 8.356 -11.929 1.00 0.00 C ATOM 275 CG ASN A 20 8.162 8.049 -12.693 1.00 0.00 C ATOM 276 OD1 ASN A 20 8.799 6.963 -12.265 1.00 0.00 O flip ATOM 277 ND2 ASN A 20 8.552 8.751 -13.611 1.00 0.00 N flip ATOM 0 H ASN A 20 7.207 9.006 -9.231 1.00 0.00 H new ATOM 0 HA ASN A 20 7.520 10.405 -11.819 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.673 7.560 -11.212 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.032 8.380 -12.622 1.00 0.00 H new ATOM 0 HD21 ASN A 20 8.014 9.572 -13.889 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.416 8.517 -14.100 1.00 0.00 H new ATOM 284 N ASP A 21 4.850 10.516 -11.986 1.00 0.00 N ATOM 285 CA ASP A 21 3.486 11.000 -11.867 1.00 0.00 C ATOM 286 C ASP A 21 2.515 9.850 -12.139 1.00 0.00 C ATOM 287 O ASP A 21 1.915 9.780 -13.211 1.00 0.00 O ATOM 288 CB ASP A 21 3.204 12.108 -12.884 1.00 0.00 C ATOM 289 CG ASP A 21 2.100 13.088 -12.482 1.00 0.00 C ATOM 290 OD1 ASP A 21 0.920 12.686 -12.580 1.00 0.00 O ATOM 291 OD2 ASP A 21 2.460 14.218 -12.087 1.00 0.00 O ATOM 0 H ASP A 21 5.199 10.455 -12.943 1.00 0.00 H new ATOM 0 HA ASP A 21 3.355 11.394 -10.859 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.123 12.669 -13.052 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.933 11.648 -13.834 1.00 0.00 H new ATOM 296 N ASP A 22 2.391 8.976 -11.151 1.00 0.00 N ATOM 297 CA ASP A 22 1.503 7.832 -11.271 1.00 0.00 C ATOM 298 C ASP A 22 1.684 6.921 -10.055 1.00 0.00 C ATOM 299 O ASP A 22 0.738 6.271 -9.615 1.00 0.00 O ATOM 300 CB ASP A 22 1.823 7.016 -12.525 1.00 0.00 C ATOM 301 CG ASP A 22 0.612 6.654 -13.387 1.00 0.00 C ATOM 302 OD1 ASP A 22 -0.202 5.835 -12.907 1.00 0.00 O ATOM 303 OD2 ASP A 22 0.527 7.204 -14.506 1.00 0.00 O ATOM 0 H ASP A 22 2.891 9.037 -10.264 1.00 0.00 H new ATOM 0 HA ASP A 22 0.480 8.204 -11.334 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.530 7.578 -13.136 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.324 6.096 -12.224 1.00 0.00 H new ATOM 308 N GLU A 23 2.908 6.904 -9.546 1.00 0.00 N ATOM 309 CA GLU A 23 3.226 6.084 -8.390 1.00 0.00 C ATOM 310 C GLU A 23 2.469 6.586 -7.158 1.00 0.00 C ATOM 311 O GLU A 23 2.160 7.772 -7.057 1.00 0.00 O ATOM 312 CB GLU A 23 4.734 6.058 -8.134 1.00 0.00 C ATOM 313 CG GLU A 23 5.381 4.839 -8.794 1.00 0.00 C ATOM 314 CD GLU A 23 6.663 4.435 -8.063 1.00 0.00 C ATOM 315 OE1 GLU A 23 7.725 4.978 -8.438 1.00 0.00 O ATOM 316 OE2 GLU A 23 6.553 3.593 -7.146 1.00 0.00 O ATOM 0 H GLU A 23 3.691 7.445 -9.913 1.00 0.00 H new ATOM 0 HA GLU A 23 2.908 5.062 -8.596 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.188 6.970 -8.522 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.924 6.039 -7.061 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.679 4.005 -8.793 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.608 5.063 -9.836 1.00 0.00 H new ATOM 323 N LEU A 24 2.193 5.659 -6.253 1.00 0.00 N ATOM 324 CA LEU A 24 1.479 5.993 -5.033 1.00 0.00 C ATOM 325 C LEU A 24 2.447 6.643 -4.042 1.00 0.00 C ATOM 326 O LEU A 24 3.611 6.254 -3.961 1.00 0.00 O ATOM 327 CB LEU A 24 0.765 4.760 -4.476 1.00 0.00 C ATOM 328 CG LEU A 24 -0.614 4.459 -5.067 1.00 0.00 C ATOM 329 CD1 LEU A 24 -1.276 3.285 -4.344 1.00 0.00 C ATOM 330 CD2 LEU A 24 -1.497 5.708 -5.063 1.00 0.00 C ATOM 0 H LEU A 24 2.451 4.676 -6.340 1.00 0.00 H new ATOM 0 HA LEU A 24 0.695 6.722 -5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.404 3.892 -4.636 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.657 4.883 -3.398 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.482 4.162 -6.108 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.255 3.092 -4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.652 2.397 -4.444 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.394 3.528 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.471 5.466 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.625 6.060 -4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.025 6.489 -5.659 1.00 0.00 H new ATOM 342 N GLU A 25 1.930 7.622 -3.315 1.00 0.00 N ATOM 343 CA GLU A 25 2.734 8.330 -2.333 1.00 0.00 C ATOM 344 C GLU A 25 2.442 7.801 -0.927 1.00 0.00 C ATOM 345 O GLU A 25 1.458 8.196 -0.303 1.00 0.00 O ATOM 346 CB GLU A 25 2.493 9.839 -2.412 1.00 0.00 C ATOM 347 CG GLU A 25 3.265 10.575 -1.315 1.00 0.00 C ATOM 348 CD GLU A 25 2.931 12.068 -1.318 1.00 0.00 C ATOM 349 OE1 GLU A 25 3.132 12.693 -2.382 1.00 0.00 O ATOM 350 OE2 GLU A 25 2.482 12.551 -0.256 1.00 0.00 O ATOM 0 H GLU A 25 0.964 7.942 -3.386 1.00 0.00 H new ATOM 0 HA GLU A 25 3.786 8.151 -2.556 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.801 10.210 -3.390 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.427 10.046 -2.314 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.021 10.146 -0.343 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.336 10.438 -1.464 1.00 0.00 H new ATOM 357 N LEU A 26 3.315 6.916 -0.469 1.00 0.00 N ATOM 358 CA LEU A 26 3.163 6.329 0.851 1.00 0.00 C ATOM 359 C LEU A 26 3.495 7.379 1.913 1.00 0.00 C ATOM 360 O LEU A 26 4.484 8.101 1.789 1.00 0.00 O ATOM 361 CB LEU A 26 3.997 5.051 0.968 1.00 0.00 C ATOM 362 CG LEU A 26 3.895 4.074 -0.204 1.00 0.00 C ATOM 363 CD1 LEU A 26 4.922 2.948 -0.070 1.00 0.00 C ATOM 364 CD2 LEU A 26 2.470 3.536 -0.348 1.00 0.00 C ATOM 0 H LEU A 26 4.130 6.591 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 26 2.129 6.024 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.043 5.333 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.700 4.529 1.877 1.00 0.00 H new ATOM 0 HG LEU A 26 4.128 4.615 -1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.828 2.267 -0.916 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.926 3.371 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.744 2.402 0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.426 2.844 -1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.183 3.016 0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.784 4.365 -0.524 1.00 0.00 H new ATOM 376 N LYS A 27 2.650 7.432 2.932 1.00 0.00 N ATOM 377 CA LYS A 27 2.842 8.382 4.014 1.00 0.00 C ATOM 378 C LYS A 27 2.629 7.673 5.353 1.00 0.00 C ATOM 379 O LYS A 27 1.539 7.174 5.629 1.00 0.00 O ATOM 380 CB LYS A 27 1.946 9.607 3.817 1.00 0.00 C ATOM 381 CG LYS A 27 2.737 10.776 3.227 1.00 0.00 C ATOM 382 CD LYS A 27 2.206 12.114 3.745 1.00 0.00 C ATOM 383 CE LYS A 27 3.175 12.734 4.754 1.00 0.00 C ATOM 384 NZ LYS A 27 3.303 14.190 4.522 1.00 0.00 N ATOM 0 H LYS A 27 1.831 6.832 3.031 1.00 0.00 H new ATOM 0 HA LYS A 27 3.864 8.760 4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.118 9.353 3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.512 9.902 4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.791 10.674 3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.672 10.751 2.139 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.058 12.798 2.910 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.233 11.967 4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.820 12.551 5.768 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.152 12.259 4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.964 14.595 5.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.663 14.358 3.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.372 14.641 4.627 1.00 0.00 H new ATOM 398 N VAL A 28 3.687 7.652 6.150 1.00 0.00 N ATOM 399 CA VAL A 28 3.629 7.012 7.454 1.00 0.00 C ATOM 400 C VAL A 28 2.253 7.255 8.076 1.00 0.00 C ATOM 401 O VAL A 28 1.942 8.372 8.488 1.00 0.00 O ATOM 402 CB VAL A 28 4.779 7.510 8.332 1.00 0.00 C ATOM 403 CG1 VAL A 28 4.717 6.880 9.725 1.00 0.00 C ATOM 404 CG2 VAL A 28 6.131 7.243 7.669 1.00 0.00 C ATOM 0 H VAL A 28 4.589 8.068 5.918 1.00 0.00 H new ATOM 0 HA VAL A 28 3.755 5.934 7.357 1.00 0.00 H new ATOM 0 HB VAL A 28 4.670 8.588 8.447 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.545 7.250 10.329 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.773 7.144 10.202 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.788 5.796 9.638 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.931 7.607 8.314 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.253 6.172 7.509 1.00 0.00 H new ATOM 0 HG23 VAL A 28 6.175 7.760 6.710 1.00 0.00 H new ATOM 414 N GLY A 29 1.464 6.192 8.124 1.00 0.00 N ATOM 415 CA GLY A 29 0.128 6.276 8.689 1.00 0.00 C ATOM 416 C GLY A 29 -0.935 5.992 7.626 1.00 0.00 C ATOM 417 O GLY A 29 -1.969 5.394 7.921 1.00 0.00 O ATOM 0 H GLY A 29 1.724 5.267 7.781 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.030 5.562 9.507 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.031 7.268 9.111 1.00 0.00 H new ATOM 421 N ASP A 30 -0.645 6.434 6.411 1.00 0.00 N ATOM 422 CA ASP A 30 -1.563 6.235 5.303 1.00 0.00 C ATOM 423 C ASP A 30 -1.865 4.742 5.158 1.00 0.00 C ATOM 424 O ASP A 30 -0.964 3.910 5.258 1.00 0.00 O ATOM 425 CB ASP A 30 -0.954 6.724 3.988 1.00 0.00 C ATOM 426 CG ASP A 30 -0.908 8.244 3.822 1.00 0.00 C ATOM 427 OD1 ASP A 30 -0.650 8.919 4.842 1.00 0.00 O ATOM 428 OD2 ASP A 30 -1.134 8.697 2.679 1.00 0.00 O ATOM 0 H ASP A 30 0.213 6.929 6.170 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.471 6.801 5.512 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.061 6.334 3.908 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.524 6.300 3.161 1.00 0.00 H new ATOM 433 N ILE A 31 -3.135 4.447 4.924 1.00 0.00 N ATOM 434 CA ILE A 31 -3.567 3.069 4.764 1.00 0.00 C ATOM 435 C ILE A 31 -4.017 2.844 3.319 1.00 0.00 C ATOM 436 O ILE A 31 -4.895 3.547 2.823 1.00 0.00 O ATOM 437 CB ILE A 31 -4.635 2.718 5.802 1.00 0.00 C ATOM 438 CG1 ILE A 31 -4.167 3.079 7.214 1.00 0.00 C ATOM 439 CG2 ILE A 31 -5.044 1.248 5.692 1.00 0.00 C ATOM 440 CD1 ILE A 31 -5.318 2.977 8.216 1.00 0.00 C ATOM 0 H ILE A 31 -3.879 5.139 4.841 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.738 2.386 4.950 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.523 3.316 5.594 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.359 2.413 7.514 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.764 4.092 7.220 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.804 1.025 6.441 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.447 1.056 4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.173 0.614 5.859 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.958 3.239 9.211 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.114 3.662 7.926 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.703 1.957 8.226 1.00 0.00 H new ATOM 452 N ILE A 32 -3.393 1.862 2.685 1.00 0.00 N ATOM 453 CA ILE A 32 -3.719 1.536 1.307 1.00 0.00 C ATOM 454 C ILE A 32 -4.487 0.213 1.268 1.00 0.00 C ATOM 455 O ILE A 32 -4.181 -0.709 2.022 1.00 0.00 O ATOM 456 CB ILE A 32 -2.456 1.539 0.444 1.00 0.00 C ATOM 457 CG1 ILE A 32 -1.936 2.963 0.237 1.00 0.00 C ATOM 458 CG2 ILE A 32 -2.698 0.819 -0.884 1.00 0.00 C ATOM 459 CD1 ILE A 32 -0.484 3.090 0.700 1.00 0.00 C ATOM 0 H ILE A 32 -2.664 1.282 3.100 1.00 0.00 H new ATOM 0 HA ILE A 32 -4.372 2.297 0.880 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.680 0.987 0.973 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.010 3.231 -0.817 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.560 3.666 0.789 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.785 0.835 -1.479 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.986 -0.214 -0.690 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -3.496 1.322 -1.431 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.140 4.112 0.542 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.417 2.845 1.760 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.141 2.404 0.129 1.00 0.00 H new ATOM 471 N GLU A 33 -5.470 0.163 0.382 1.00 0.00 N ATOM 472 CA GLU A 33 -6.285 -1.031 0.234 1.00 0.00 C ATOM 473 C GLU A 33 -5.762 -1.892 -0.917 1.00 0.00 C ATOM 474 O GLU A 33 -6.248 -1.792 -2.042 1.00 0.00 O ATOM 475 CB GLU A 33 -7.756 -0.669 0.024 1.00 0.00 C ATOM 476 CG GLU A 33 -8.606 -1.112 1.216 1.00 0.00 C ATOM 477 CD GLU A 33 -9.939 -1.701 0.750 1.00 0.00 C ATOM 478 OE1 GLU A 33 -9.916 -2.861 0.285 1.00 0.00 O ATOM 479 OE2 GLU A 33 -10.952 -0.978 0.869 1.00 0.00 O ATOM 0 H GLU A 33 -5.721 0.930 -0.241 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.216 -1.610 1.155 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.853 0.408 -0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.124 -1.143 -0.886 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.061 -1.854 1.800 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.790 -0.261 1.872 1.00 0.00 H new ATOM 486 N VAL A 34 -4.777 -2.718 -0.596 1.00 0.00 N ATOM 487 CA VAL A 34 -4.182 -3.596 -1.590 1.00 0.00 C ATOM 488 C VAL A 34 -5.292 -4.246 -2.419 1.00 0.00 C ATOM 489 O VAL A 34 -6.033 -5.090 -1.916 1.00 0.00 O ATOM 490 CB VAL A 34 -3.269 -4.616 -0.908 1.00 0.00 C ATOM 491 CG1 VAL A 34 -2.647 -5.567 -1.933 1.00 0.00 C ATOM 492 CG2 VAL A 34 -2.187 -3.918 -0.081 1.00 0.00 C ATOM 0 H VAL A 34 -4.376 -2.798 0.338 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.555 -3.027 -2.276 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.880 -5.209 -0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.002 -6.282 -1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.437 -6.102 -2.459 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.058 -4.995 -2.649 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.552 -4.666 0.393 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.581 -3.288 -0.732 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.656 -3.302 0.686 1.00 0.00 H new ATOM 502 N VAL A 35 -5.371 -3.830 -3.674 1.00 0.00 N ATOM 503 CA VAL A 35 -6.378 -4.361 -4.577 1.00 0.00 C ATOM 504 C VAL A 35 -5.773 -5.508 -5.389 1.00 0.00 C ATOM 505 O VAL A 35 -6.394 -6.559 -5.544 1.00 0.00 O ATOM 506 CB VAL A 35 -6.940 -3.240 -5.453 1.00 0.00 C ATOM 507 CG1 VAL A 35 -7.573 -2.141 -4.597 1.00 0.00 C ATOM 508 CG2 VAL A 35 -5.858 -2.666 -6.369 1.00 0.00 C ATOM 0 H VAL A 35 -4.754 -3.131 -4.087 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.219 -4.768 -4.015 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.721 -3.666 -6.083 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -7.965 -1.356 -5.244 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.386 -2.563 -4.006 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.820 -1.720 -3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.284 -1.871 -6.981 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.046 -2.263 -5.764 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.473 -3.455 -7.015 1.00 0.00 H new ATOM 518 N GLY A 36 -4.569 -5.268 -5.887 1.00 0.00 N ATOM 519 CA GLY A 36 -3.874 -6.268 -6.679 1.00 0.00 C ATOM 520 C GLY A 36 -2.357 -6.111 -6.552 1.00 0.00 C ATOM 521 O GLY A 36 -1.872 -5.073 -6.105 1.00 0.00 O ATOM 0 H GLY A 36 -4.057 -4.395 -5.757 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.169 -7.265 -6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.166 -6.176 -7.725 1.00 0.00 H new ATOM 525 N GLU A 37 -1.650 -7.158 -6.952 1.00 0.00 N ATOM 526 CA GLU A 37 -0.199 -7.150 -6.888 1.00 0.00 C ATOM 527 C GLU A 37 0.394 -7.033 -8.293 1.00 0.00 C ATOM 528 O GLU A 37 0.084 -7.838 -9.170 1.00 0.00 O ATOM 529 CB GLU A 37 0.325 -8.397 -6.173 1.00 0.00 C ATOM 530 CG GLU A 37 1.812 -8.612 -6.466 1.00 0.00 C ATOM 531 CD GLU A 37 2.015 -9.757 -7.460 1.00 0.00 C ATOM 532 OE1 GLU A 37 1.786 -10.915 -7.048 1.00 0.00 O ATOM 533 OE2 GLU A 37 2.394 -9.449 -8.611 1.00 0.00 O ATOM 0 H GLU A 37 -2.056 -8.018 -7.322 1.00 0.00 H new ATOM 0 HA GLU A 37 0.115 -6.281 -6.310 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.173 -8.295 -5.098 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.243 -9.270 -6.494 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.243 -7.695 -6.869 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.341 -8.833 -5.539 1.00 0.00 H new ATOM 540 N VAL A 38 1.235 -6.024 -8.464 1.00 0.00 N ATOM 541 CA VAL A 38 1.874 -5.792 -9.748 1.00 0.00 C ATOM 542 C VAL A 38 2.905 -6.893 -10.007 1.00 0.00 C ATOM 543 O VAL A 38 2.716 -7.729 -10.889 1.00 0.00 O ATOM 544 CB VAL A 38 2.478 -4.386 -9.786 1.00 0.00 C ATOM 545 CG1 VAL A 38 2.952 -4.030 -11.196 1.00 0.00 C ATOM 546 CG2 VAL A 38 1.484 -3.348 -9.262 1.00 0.00 C ATOM 0 H VAL A 38 1.489 -5.358 -7.735 1.00 0.00 H new ATOM 0 HA VAL A 38 1.141 -5.838 -10.553 1.00 0.00 H new ATOM 0 HB VAL A 38 3.348 -4.377 -9.129 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.377 -3.026 -11.194 1.00 0.00 H new ATOM 0 HG12 VAL A 38 3.710 -4.744 -11.516 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.107 -4.065 -11.884 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.938 -2.358 -9.300 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.586 -3.359 -9.880 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.218 -3.586 -8.232 1.00 0.00 H new ATOM 556 N GLU A 39 3.972 -6.856 -9.223 1.00 0.00 N ATOM 557 CA GLU A 39 5.032 -7.840 -9.356 1.00 0.00 C ATOM 558 C GLU A 39 5.664 -8.127 -7.993 1.00 0.00 C ATOM 559 O GLU A 39 5.424 -7.403 -7.028 1.00 0.00 O ATOM 560 CB GLU A 39 6.087 -7.377 -10.363 1.00 0.00 C ATOM 561 CG GLU A 39 6.844 -6.155 -9.840 1.00 0.00 C ATOM 562 CD GLU A 39 8.090 -5.879 -10.685 1.00 0.00 C ATOM 563 OE1 GLU A 39 9.066 -6.641 -10.522 1.00 0.00 O ATOM 564 OE2 GLU A 39 8.037 -4.911 -11.474 1.00 0.00 O ATOM 0 H GLU A 39 4.125 -6.160 -8.493 1.00 0.00 H new ATOM 0 HA GLU A 39 4.597 -8.765 -9.735 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.789 -8.188 -10.559 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.608 -7.134 -11.311 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.190 -5.283 -9.855 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.133 -6.319 -8.802 1.00 0.00 H new ATOM 571 N GLU A 40 6.460 -9.186 -7.956 1.00 0.00 N ATOM 572 CA GLU A 40 7.129 -9.578 -6.727 1.00 0.00 C ATOM 573 C GLU A 40 7.839 -8.375 -6.102 1.00 0.00 C ATOM 574 O GLU A 40 8.757 -7.814 -6.699 1.00 0.00 O ATOM 575 CB GLU A 40 8.110 -10.725 -6.978 1.00 0.00 C ATOM 576 CG GLU A 40 8.485 -11.422 -5.669 1.00 0.00 C ATOM 577 CD GLU A 40 10.001 -11.593 -5.553 1.00 0.00 C ATOM 578 OE1 GLU A 40 10.648 -10.622 -5.104 1.00 0.00 O ATOM 579 OE2 GLU A 40 10.478 -12.689 -5.915 1.00 0.00 O ATOM 0 H GLU A 40 6.657 -9.785 -8.758 1.00 0.00 H new ATOM 0 HA GLU A 40 6.376 -9.936 -6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.664 -11.446 -7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 40 9.009 -10.341 -7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.115 -10.840 -4.824 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.001 -12.397 -5.621 1.00 0.00 H new ATOM 586 N GLY A 41 7.387 -8.016 -4.910 1.00 0.00 N ATOM 587 CA GLY A 41 7.968 -6.890 -4.198 1.00 0.00 C ATOM 588 C GLY A 41 7.196 -5.601 -4.487 1.00 0.00 C ATOM 589 O GLY A 41 7.395 -4.590 -3.815 1.00 0.00 O ATOM 0 H GLY A 41 6.625 -8.484 -4.419 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.961 -7.090 -3.127 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.010 -6.768 -4.492 1.00 0.00 H new ATOM 593 N TRP A 42 6.330 -5.679 -5.486 1.00 0.00 N ATOM 594 CA TRP A 42 5.526 -4.532 -5.872 1.00 0.00 C ATOM 595 C TRP A 42 4.055 -4.948 -5.825 1.00 0.00 C ATOM 596 O TRP A 42 3.668 -5.946 -6.432 1.00 0.00 O ATOM 597 CB TRP A 42 5.954 -3.998 -7.241 1.00 0.00 C ATOM 598 CG TRP A 42 7.203 -3.117 -7.203 1.00 0.00 C ATOM 599 CD1 TRP A 42 8.486 -3.504 -7.177 1.00 0.00 C ATOM 600 CD2 TRP A 42 7.237 -1.674 -7.188 1.00 0.00 C ATOM 601 NE1 TRP A 42 9.341 -2.421 -7.146 1.00 0.00 N ATOM 602 CE2 TRP A 42 8.557 -1.273 -7.153 1.00 0.00 C ATOM 603 CE3 TRP A 42 6.188 -0.739 -7.203 1.00 0.00 C ATOM 604 CZ2 TRP A 42 8.950 0.071 -7.131 1.00 0.00 C ATOM 605 CZ3 TRP A 42 6.596 0.600 -7.180 1.00 0.00 C ATOM 606 CH2 TRP A 42 7.921 1.020 -7.145 1.00 0.00 C ATOM 0 H TRP A 42 6.167 -6.520 -6.040 1.00 0.00 H new ATOM 0 HA TRP A 42 5.675 -3.705 -5.178 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.137 -4.841 -7.907 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.131 -3.426 -7.670 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.810 -4.534 -7.180 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.360 -2.456 -7.122 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.148 -1.031 -7.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 9.990 0.360 -7.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 5.828 1.359 -7.190 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.155 2.074 -7.129 1.00 0.00 H new ATOM 617 N TRP A 43 3.273 -4.161 -5.099 1.00 0.00 N ATOM 618 CA TRP A 43 1.853 -4.436 -4.966 1.00 0.00 C ATOM 619 C TRP A 43 1.085 -3.250 -5.553 1.00 0.00 C ATOM 620 O TRP A 43 1.688 -2.312 -6.073 1.00 0.00 O ATOM 621 CB TRP A 43 1.485 -4.723 -3.509 1.00 0.00 C ATOM 622 CG TRP A 43 2.007 -6.063 -2.987 1.00 0.00 C ATOM 623 CD1 TRP A 43 2.573 -7.057 -3.687 1.00 0.00 C ATOM 624 CD2 TRP A 43 1.990 -6.519 -1.618 1.00 0.00 C ATOM 625 NE1 TRP A 43 2.919 -8.115 -2.872 1.00 0.00 N ATOM 626 CE2 TRP A 43 2.554 -7.778 -1.574 1.00 0.00 C ATOM 627 CE3 TRP A 43 1.513 -5.889 -0.455 1.00 0.00 C ATOM 628 CZ2 TRP A 43 2.694 -8.514 -0.391 1.00 0.00 C ATOM 629 CZ3 TRP A 43 1.661 -6.637 0.718 1.00 0.00 C ATOM 630 CH2 TRP A 43 2.226 -7.906 0.780 1.00 0.00 C ATOM 0 H TRP A 43 3.596 -3.334 -4.597 1.00 0.00 H new ATOM 0 HA TRP A 43 1.581 -5.335 -5.518 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.877 -3.923 -2.882 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.400 -4.704 -3.409 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.737 -7.032 -4.754 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.362 -8.985 -3.168 1.00 0.00 H new ATOM 0 HE3 TRP A 43 1.067 -4.905 -0.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.139 -9.498 -0.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.312 -6.198 1.641 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.303 -8.420 1.727 1.00 0.00 H new ATOM 641 N GLU A 44 -0.234 -3.331 -5.452 1.00 0.00 N ATOM 642 CA GLU A 44 -1.090 -2.276 -5.967 1.00 0.00 C ATOM 643 C GLU A 44 -2.316 -2.102 -5.069 1.00 0.00 C ATOM 644 O GLU A 44 -2.974 -3.079 -4.715 1.00 0.00 O ATOM 645 CB GLU A 44 -1.504 -2.563 -7.412 1.00 0.00 C ATOM 646 CG GLU A 44 -1.951 -1.282 -8.119 1.00 0.00 C ATOM 647 CD GLU A 44 -1.080 -1.001 -9.346 1.00 0.00 C ATOM 648 OE1 GLU A 44 -1.097 -1.853 -10.260 1.00 0.00 O ATOM 649 OE2 GLU A 44 -0.418 0.059 -9.341 1.00 0.00 O ATOM 0 H GLU A 44 -0.730 -4.111 -5.021 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.527 -1.343 -5.964 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.668 -3.008 -7.952 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -2.315 -3.291 -7.424 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.994 -1.375 -8.422 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.894 -0.441 -7.427 1.00 0.00 H new ATOM 656 N GLY A 45 -2.587 -0.851 -4.727 1.00 0.00 N ATOM 657 CA GLY A 45 -3.723 -0.536 -3.877 1.00 0.00 C ATOM 658 C GLY A 45 -4.184 0.907 -4.090 1.00 0.00 C ATOM 659 O GLY A 45 -3.775 1.557 -5.051 1.00 0.00 O ATOM 0 H GLY A 45 -2.039 -0.043 -5.023 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.544 -1.219 -4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.452 -0.684 -2.832 1.00 0.00 H new ATOM 663 N VAL A 46 -5.029 1.365 -3.178 1.00 0.00 N ATOM 664 CA VAL A 46 -5.550 2.719 -3.255 1.00 0.00 C ATOM 665 C VAL A 46 -4.971 3.549 -2.107 1.00 0.00 C ATOM 666 O VAL A 46 -4.442 2.998 -1.143 1.00 0.00 O ATOM 667 CB VAL A 46 -7.080 2.692 -3.260 1.00 0.00 C ATOM 668 CG1 VAL A 46 -7.653 3.927 -2.563 1.00 0.00 C ATOM 669 CG2 VAL A 46 -7.621 2.566 -4.686 1.00 0.00 C ATOM 0 H VAL A 46 -5.366 0.823 -2.382 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.244 3.194 -4.187 1.00 0.00 H new ATOM 0 HB VAL A 46 -7.401 1.813 -2.701 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -8.742 3.882 -2.581 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -7.308 3.954 -1.529 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.318 4.826 -3.081 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -8.711 2.549 -4.662 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.285 3.416 -5.279 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -7.254 1.643 -5.134 1.00 0.00 H new ATOM 679 N LEU A 47 -5.091 4.861 -2.249 1.00 0.00 N ATOM 680 CA LEU A 47 -4.586 5.772 -1.236 1.00 0.00 C ATOM 681 C LEU A 47 -5.495 7.001 -1.163 1.00 0.00 C ATOM 682 O LEU A 47 -5.520 7.814 -2.085 1.00 0.00 O ATOM 683 CB LEU A 47 -3.117 6.109 -1.502 1.00 0.00 C ATOM 684 CG LEU A 47 -2.501 7.181 -0.601 1.00 0.00 C ATOM 685 CD1 LEU A 47 -2.328 6.663 0.828 1.00 0.00 C ATOM 686 CD2 LEU A 47 -1.186 7.699 -1.187 1.00 0.00 C ATOM 0 H LEU A 47 -5.530 5.315 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.608 5.299 -0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.531 5.196 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.021 6.434 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.188 8.026 -0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -1.888 7.445 1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.300 6.382 1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.672 5.792 0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.769 8.460 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.480 6.874 -1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.371 8.133 -2.170 1.00 0.00 H new ATOM 698 N ASN A 48 -6.219 7.097 -0.058 1.00 0.00 N ATOM 699 CA ASN A 48 -7.127 8.213 0.148 1.00 0.00 C ATOM 700 C ASN A 48 -7.960 8.426 -1.118 1.00 0.00 C ATOM 701 O ASN A 48 -8.443 9.530 -1.369 1.00 0.00 O ATOM 702 CB ASN A 48 -6.357 9.504 0.431 1.00 0.00 C ATOM 703 CG ASN A 48 -5.650 10.008 -0.829 1.00 0.00 C ATOM 704 OD1 ASN A 48 -4.324 10.045 -0.726 1.00 0.00 O flip ATOM 705 ND2 ASN A 48 -6.266 10.341 -1.827 1.00 0.00 N flip ATOM 0 H ASN A 48 -6.196 6.420 0.705 1.00 0.00 H new ATOM 0 HA ASN A 48 -7.763 7.978 1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.043 10.268 0.798 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -5.624 9.329 1.218 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -7.285 10.288 -1.839 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -5.763 10.673 -2.650 1.00 0.00 H new ATOM 712 N GLY A 49 -8.103 7.353 -1.882 1.00 0.00 N ATOM 713 CA GLY A 49 -8.869 7.410 -3.116 1.00 0.00 C ATOM 714 C GLY A 49 -7.966 7.195 -4.332 1.00 0.00 C ATOM 715 O GLY A 49 -8.375 6.572 -5.311 1.00 0.00 O ATOM 0 H GLY A 49 -7.702 6.439 -1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.650 6.649 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.367 8.376 -3.195 1.00 0.00 H new ATOM 719 N LYS A 50 -6.755 7.724 -4.231 1.00 0.00 N ATOM 720 CA LYS A 50 -5.791 7.598 -5.311 1.00 0.00 C ATOM 721 C LYS A 50 -5.472 6.118 -5.534 1.00 0.00 C ATOM 722 O LYS A 50 -5.898 5.264 -4.758 1.00 0.00 O ATOM 723 CB LYS A 50 -4.557 8.457 -5.030 1.00 0.00 C ATOM 724 CG LYS A 50 -3.896 8.910 -6.333 1.00 0.00 C ATOM 725 CD LYS A 50 -2.451 8.413 -6.416 1.00 0.00 C ATOM 726 CE LYS A 50 -1.506 9.542 -6.833 1.00 0.00 C ATOM 727 NZ LYS A 50 -0.776 10.068 -5.658 1.00 0.00 N ATOM 0 H LYS A 50 -6.420 8.241 -3.418 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.210 7.978 -6.242 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.843 9.328 -4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -3.843 7.889 -4.434 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.464 8.532 -7.183 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.914 9.998 -6.395 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.143 8.015 -5.449 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.385 7.595 -7.133 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.797 9.175 -7.575 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.074 10.344 -7.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.139 10.833 -5.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.456 10.437 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.219 9.304 -5.225 1.00 0.00 H new ATOM 741 N THR A 51 -4.727 5.861 -6.599 1.00 0.00 N ATOM 742 CA THR A 51 -4.346 4.499 -6.934 1.00 0.00 C ATOM 743 C THR A 51 -2.991 4.484 -7.644 1.00 0.00 C ATOM 744 O THR A 51 -2.591 5.478 -8.247 1.00 0.00 O ATOM 745 CB THR A 51 -5.474 3.884 -7.765 1.00 0.00 C ATOM 746 OG1 THR A 51 -6.601 3.909 -6.892 1.00 0.00 O ATOM 747 CG2 THR A 51 -5.251 2.396 -8.044 1.00 0.00 C ATOM 0 H THR A 51 -4.377 6.572 -7.241 1.00 0.00 H new ATOM 0 HA THR A 51 -4.215 3.893 -6.038 1.00 0.00 H new ATOM 0 HB THR A 51 -5.564 4.421 -8.709 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.264 3.254 -7.195 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.080 2.009 -8.637 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.319 2.265 -8.594 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.195 1.853 -7.100 1.00 0.00 H new ATOM 755 N GLY A 52 -2.322 3.344 -7.549 1.00 0.00 N ATOM 756 CA GLY A 52 -1.020 3.186 -8.174 1.00 0.00 C ATOM 757 C GLY A 52 -0.271 1.988 -7.587 1.00 0.00 C ATOM 758 O GLY A 52 -0.780 1.309 -6.696 1.00 0.00 O ATOM 0 H GLY A 52 -2.657 2.521 -7.048 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.143 3.052 -9.249 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.432 4.093 -8.031 1.00 0.00 H new ATOM 762 N MET A 53 0.926 1.765 -8.109 1.00 0.00 N ATOM 763 CA MET A 53 1.750 0.661 -7.648 1.00 0.00 C ATOM 764 C MET A 53 2.757 1.130 -6.597 1.00 0.00 C ATOM 765 O MET A 53 3.277 2.242 -6.683 1.00 0.00 O ATOM 766 CB MET A 53 2.498 0.051 -8.835 1.00 0.00 C ATOM 767 CG MET A 53 3.236 1.129 -9.631 1.00 0.00 C ATOM 768 SD MET A 53 4.830 0.519 -10.152 1.00 0.00 S ATOM 769 CE MET A 53 4.317 -0.739 -11.310 1.00 0.00 C ATOM 0 H MET A 53 1.345 2.331 -8.847 1.00 0.00 H new ATOM 0 HA MET A 53 1.100 -0.087 -7.193 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.210 -0.693 -8.477 1.00 0.00 H new ATOM 0 HB3 MET A 53 1.794 -0.468 -9.485 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.646 1.418 -10.501 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.361 2.022 -9.019 1.00 0.00 H new ATOM 0 HE1 MET A 53 4.749 -1.697 -11.021 1.00 0.00 H new ATOM 0 HE2 MET A 53 3.230 -0.815 -11.307 1.00 0.00 H new ATOM 0 HE3 MET A 53 4.659 -0.474 -12.310 1.00 0.00 H new ATOM 779 N PHE A 54 3.003 0.260 -5.628 1.00 0.00 N ATOM 780 CA PHE A 54 3.939 0.572 -4.562 1.00 0.00 C ATOM 781 C PHE A 54 4.640 -0.692 -4.061 1.00 0.00 C ATOM 782 O PHE A 54 4.117 -1.796 -4.207 1.00 0.00 O ATOM 783 CB PHE A 54 3.125 1.177 -3.416 1.00 0.00 C ATOM 784 CG PHE A 54 2.249 0.167 -2.673 1.00 0.00 C ATOM 785 CD1 PHE A 54 0.990 -0.097 -3.116 1.00 0.00 C ATOM 786 CD2 PHE A 54 2.729 -0.468 -1.570 1.00 0.00 C ATOM 787 CE1 PHE A 54 0.177 -1.034 -2.426 1.00 0.00 C ATOM 788 CE2 PHE A 54 1.915 -1.406 -0.880 1.00 0.00 C ATOM 789 CZ PHE A 54 0.657 -1.669 -1.323 1.00 0.00 C ATOM 0 H PHE A 54 2.570 -0.661 -5.559 1.00 0.00 H new ATOM 0 HA PHE A 54 4.703 1.259 -4.926 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.808 1.642 -2.705 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.491 1.969 -3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.609 0.406 -3.992 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.729 -0.259 -1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.823 -1.243 -2.777 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.296 -1.910 -0.004 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.038 -2.382 -0.799 1.00 0.00 H new ATOM 799 N PRO A 55 5.845 -0.484 -3.465 1.00 0.00 N ATOM 800 CA PRO A 55 6.623 -1.593 -2.942 1.00 0.00 C ATOM 801 C PRO A 55 6.027 -2.112 -1.632 1.00 0.00 C ATOM 802 O PRO A 55 5.700 -1.330 -0.741 1.00 0.00 O ATOM 803 CB PRO A 55 8.031 -1.043 -2.777 1.00 0.00 C ATOM 804 CG PRO A 55 7.889 0.470 -2.771 1.00 0.00 C ATOM 805 CD PRO A 55 6.495 0.809 -3.274 1.00 0.00 C ATOM 0 HA PRO A 55 6.622 -2.457 -3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.482 -1.397 -1.850 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.677 -1.372 -3.591 1.00 0.00 H new ATOM 0 HG2 PRO A 55 8.038 0.863 -1.766 1.00 0.00 H new ATOM 0 HG3 PRO A 55 8.646 0.927 -3.408 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.953 1.422 -2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.537 1.373 -4.206 1.00 0.00 H new ATOM 813 N SER A 56 5.903 -3.429 -1.557 1.00 0.00 N ATOM 814 CA SER A 56 5.351 -4.062 -0.371 1.00 0.00 C ATOM 815 C SER A 56 6.471 -4.378 0.623 1.00 0.00 C ATOM 816 O SER A 56 6.307 -5.224 1.500 1.00 0.00 O ATOM 817 CB SER A 56 4.587 -5.338 -0.732 1.00 0.00 C ATOM 818 OG SER A 56 5.437 -6.481 -0.751 1.00 0.00 O ATOM 0 H SER A 56 6.175 -4.075 -2.298 1.00 0.00 H new ATOM 0 HA SER A 56 4.648 -3.368 0.091 1.00 0.00 H new ATOM 0 HB2 SER A 56 3.784 -5.495 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.120 -5.217 -1.710 1.00 0.00 H new ATOM 0 HG SER A 56 4.892 -7.293 -0.818 1.00 0.00 H new ATOM 824 N ASN A 57 7.584 -3.680 0.452 1.00 0.00 N ATOM 825 CA ASN A 57 8.731 -3.875 1.323 1.00 0.00 C ATOM 826 C ASN A 57 8.912 -2.638 2.205 1.00 0.00 C ATOM 827 O ASN A 57 9.984 -2.425 2.769 1.00 0.00 O ATOM 828 CB ASN A 57 10.013 -4.068 0.511 1.00 0.00 C ATOM 829 CG ASN A 57 10.960 -5.049 1.206 1.00 0.00 C ATOM 830 OD1 ASN A 57 10.552 -5.920 1.956 1.00 0.00 O ATOM 831 ND2 ASN A 57 12.244 -4.859 0.915 1.00 0.00 N ATOM 0 H ASN A 57 7.716 -2.979 -0.277 1.00 0.00 H new ATOM 0 HA ASN A 57 8.549 -4.764 1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.765 -4.439 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 57 10.512 -3.108 0.378 1.00 0.00 H new ATOM 0 HD21 ASN A 57 12.955 -5.462 1.328 1.00 0.00 H new ATOM 0 HD22 ASN A 57 12.517 -4.110 0.279 1.00 0.00 H new ATOM 838 N PHE A 58 7.847 -1.855 2.298 1.00 0.00 N ATOM 839 CA PHE A 58 7.875 -0.645 3.102 1.00 0.00 C ATOM 840 C PHE A 58 6.516 -0.390 3.755 1.00 0.00 C ATOM 841 O PHE A 58 6.121 0.759 3.946 1.00 0.00 O ATOM 842 CB PHE A 58 8.199 0.513 2.156 1.00 0.00 C ATOM 843 CG PHE A 58 9.638 0.509 1.637 1.00 0.00 C ATOM 844 CD1 PHE A 58 9.978 -0.280 0.582 1.00 0.00 C ATOM 845 CD2 PHE A 58 10.577 1.294 2.230 1.00 0.00 C ATOM 846 CE1 PHE A 58 11.314 -0.284 0.101 1.00 0.00 C ATOM 847 CE2 PHE A 58 11.913 1.290 1.748 1.00 0.00 C ATOM 848 CZ PHE A 58 12.253 0.502 0.694 1.00 0.00 C ATOM 0 H PHE A 58 6.959 -2.035 1.830 1.00 0.00 H new ATOM 0 HA PHE A 58 8.617 -0.742 3.895 1.00 0.00 H new ATOM 0 HB2 PHE A 58 7.517 0.476 1.306 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.013 1.454 2.673 1.00 0.00 H new ATOM 0 HD1 PHE A 58 9.232 -0.903 0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 58 10.307 1.920 3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 58 11.585 -0.911 -0.736 1.00 0.00 H new ATOM 0 HE2 PHE A 58 12.659 1.913 2.219 1.00 0.00 H new ATOM 0 HZ PHE A 58 13.269 0.500 0.327 1.00 0.00 H new ATOM 858 N ILE A 59 5.837 -1.480 4.081 1.00 0.00 N ATOM 859 CA ILE A 59 4.530 -1.389 4.709 1.00 0.00 C ATOM 860 C ILE A 59 4.414 -2.462 5.793 1.00 0.00 C ATOM 861 O ILE A 59 5.390 -3.142 6.106 1.00 0.00 O ATOM 862 CB ILE A 59 3.423 -1.457 3.655 1.00 0.00 C ATOM 863 CG1 ILE A 59 3.654 -2.623 2.691 1.00 0.00 C ATOM 864 CG2 ILE A 59 3.285 -0.123 2.918 1.00 0.00 C ATOM 865 CD1 ILE A 59 3.088 -3.925 3.261 1.00 0.00 C ATOM 0 H ILE A 59 6.168 -2.432 3.922 1.00 0.00 H new ATOM 0 HA ILE A 59 4.410 -0.424 5.201 1.00 0.00 H new ATOM 0 HB ILE A 59 2.478 -1.643 4.164 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.183 -2.406 1.732 1.00 0.00 H new ATOM 0 HG13 ILE A 59 4.721 -2.738 2.503 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.492 -0.198 2.175 1.00 0.00 H new ATOM 0 HG22 ILE A 59 3.040 0.663 3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 59 4.225 0.118 2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.265 -4.738 2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 59 3.579 -4.152 4.208 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.016 -3.815 3.425 1.00 0.00 H new ATOM 877 N LYS A 60 3.211 -2.582 6.336 1.00 0.00 N ATOM 878 CA LYS A 60 2.954 -3.561 7.378 1.00 0.00 C ATOM 879 C LYS A 60 1.504 -4.038 7.278 1.00 0.00 C ATOM 880 O LYS A 60 0.582 -3.318 7.656 1.00 0.00 O ATOM 881 CB LYS A 60 3.320 -2.991 8.750 1.00 0.00 C ATOM 882 CG LYS A 60 2.527 -1.717 9.044 1.00 0.00 C ATOM 883 CD LYS A 60 3.310 -0.785 9.971 1.00 0.00 C ATOM 884 CE LYS A 60 2.796 -0.883 11.409 1.00 0.00 C ATOM 885 NZ LYS A 60 3.870 -1.356 12.312 1.00 0.00 N ATOM 0 H LYS A 60 2.403 -2.017 6.073 1.00 0.00 H new ATOM 0 HA LYS A 60 3.588 -4.437 7.242 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.120 -3.734 9.522 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.388 -2.775 8.785 1.00 0.00 H new ATOM 0 HG2 LYS A 60 2.301 -1.202 8.111 1.00 0.00 H new ATOM 0 HG3 LYS A 60 1.573 -1.976 9.504 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.369 -1.042 9.941 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.221 0.243 9.619 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.437 0.091 11.740 1.00 0.00 H new ATOM 0 HE3 LYS A 60 1.948 -1.567 11.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 3.505 -1.417 13.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 4.194 -2.295 12.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.667 -0.688 12.283 1.00 0.00 H new ATOM 899 N GLU A 61 1.348 -5.250 6.765 1.00 0.00 N ATOM 900 CA GLU A 61 0.026 -5.833 6.610 1.00 0.00 C ATOM 901 C GLU A 61 -0.769 -5.699 7.911 1.00 0.00 C ATOM 902 O GLU A 61 -0.198 -5.429 8.966 1.00 0.00 O ATOM 903 CB GLU A 61 0.119 -7.295 6.172 1.00 0.00 C ATOM 904 CG GLU A 61 1.161 -7.471 5.066 1.00 0.00 C ATOM 905 CD GLU A 61 2.419 -8.158 5.602 1.00 0.00 C ATOM 906 OE1 GLU A 61 2.426 -9.408 5.605 1.00 0.00 O ATOM 907 OE2 GLU A 61 3.345 -7.418 5.998 1.00 0.00 O ATOM 0 H GLU A 61 2.115 -5.844 6.451 1.00 0.00 H new ATOM 0 HA GLU A 61 -0.501 -5.287 5.827 1.00 0.00 H new ATOM 0 HB2 GLU A 61 0.382 -7.918 7.027 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -0.854 -7.635 5.817 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.738 -8.062 4.254 1.00 0.00 H new ATOM 0 HG3 GLU A 61 1.423 -6.498 4.650 1.00 0.00 H new ATOM 914 N LEU A 62 -2.074 -5.895 7.793 1.00 0.00 N ATOM 915 CA LEU A 62 -2.952 -5.801 8.946 1.00 0.00 C ATOM 916 C LEU A 62 -4.066 -6.842 8.820 1.00 0.00 C ATOM 917 O LEU A 62 -4.897 -6.761 7.916 1.00 0.00 O ATOM 918 CB LEU A 62 -3.465 -4.369 9.112 1.00 0.00 C ATOM 919 CG LEU A 62 -2.433 -3.258 8.905 1.00 0.00 C ATOM 920 CD1 LEU A 62 -3.106 -1.962 8.450 1.00 0.00 C ATOM 921 CD2 LEU A 62 -1.588 -3.053 10.165 1.00 0.00 C ATOM 0 H LEU A 62 -2.544 -6.119 6.916 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.405 -6.028 9.861 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.283 -4.213 8.408 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.883 -4.268 10.114 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.755 -3.566 8.109 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -2.350 -1.189 8.310 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.627 -2.134 7.508 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.821 -1.638 9.207 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.863 -2.258 9.991 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.236 -2.777 10.997 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.063 -3.977 10.405 1.00 0.00 H new ATOM 933 N SER A 63 -4.048 -7.796 9.739 1.00 0.00 N ATOM 934 CA SER A 63 -5.046 -8.852 9.742 1.00 0.00 C ATOM 935 C SER A 63 -5.120 -9.498 11.127 1.00 0.00 C ATOM 936 O SER A 63 -4.161 -9.438 11.896 1.00 0.00 O ATOM 937 CB SER A 63 -4.734 -9.908 8.680 1.00 0.00 C ATOM 938 OG SER A 63 -5.424 -9.657 7.459 1.00 0.00 O ATOM 0 H SER A 63 -3.358 -7.860 10.487 1.00 0.00 H new ATOM 0 HA SER A 63 -6.013 -8.409 9.502 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.660 -9.927 8.492 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.010 -10.893 9.056 1.00 0.00 H new ATOM 0 HG SER A 63 -5.441 -8.693 7.285 1.00 0.00 H new ATOM 944 N GLY A 64 -6.267 -10.100 11.404 1.00 0.00 N ATOM 945 CA GLY A 64 -6.478 -10.756 12.683 1.00 0.00 C ATOM 946 C GLY A 64 -5.942 -12.189 12.659 1.00 0.00 C ATOM 947 O GLY A 64 -5.549 -12.692 11.607 1.00 0.00 O ATOM 0 H GLY A 64 -7.060 -10.147 10.764 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -5.981 -10.191 13.472 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.542 -10.766 12.920 1.00 0.00 H new ATOM 951 N PRO A 65 -5.942 -12.823 13.862 1.00 0.00 N ATOM 952 CA PRO A 65 -5.461 -14.188 13.989 1.00 0.00 C ATOM 953 C PRO A 65 -6.477 -15.183 13.426 1.00 0.00 C ATOM 954 O PRO A 65 -7.582 -14.799 13.046 1.00 0.00 O ATOM 955 CB PRO A 65 -5.204 -14.378 15.476 1.00 0.00 C ATOM 956 CG PRO A 65 -5.987 -13.279 16.177 1.00 0.00 C ATOM 957 CD PRO A 65 -6.400 -12.259 15.129 1.00 0.00 C ATOM 0 HA PRO A 65 -4.552 -14.368 13.415 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -5.532 -15.363 15.807 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -4.140 -14.304 15.701 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -6.865 -13.693 16.673 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -5.377 -12.808 16.948 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -7.479 -12.107 15.128 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -5.942 -11.288 15.319 1.00 0.00 H new ATOM 965 N SER A 66 -6.067 -16.442 13.390 1.00 0.00 N ATOM 966 CA SER A 66 -6.928 -17.495 12.879 1.00 0.00 C ATOM 967 C SER A 66 -7.545 -17.066 11.546 1.00 0.00 C ATOM 968 O SER A 66 -8.693 -16.626 11.503 1.00 0.00 O ATOM 969 CB SER A 66 -8.027 -17.844 13.885 1.00 0.00 C ATOM 970 OG SER A 66 -7.493 -18.212 15.153 1.00 0.00 O ATOM 0 H SER A 66 -5.150 -16.757 13.706 1.00 0.00 H new ATOM 0 HA SER A 66 -6.321 -18.387 12.721 1.00 0.00 H new ATOM 0 HB2 SER A 66 -8.692 -16.989 14.006 1.00 0.00 H new ATOM 0 HB3 SER A 66 -8.630 -18.664 13.494 1.00 0.00 H new ATOM 0 HG SER A 66 -8.226 -18.426 15.767 1.00 0.00 H new ATOM 976 N SER A 67 -6.756 -17.211 10.492 1.00 0.00 N ATOM 977 CA SER A 67 -7.210 -16.844 9.161 1.00 0.00 C ATOM 978 C SER A 67 -6.351 -17.540 8.104 1.00 0.00 C ATOM 979 O SER A 67 -5.137 -17.656 8.265 1.00 0.00 O ATOM 980 CB SER A 67 -7.170 -15.327 8.964 1.00 0.00 C ATOM 981 OG SER A 67 -7.974 -14.910 7.864 1.00 0.00 O ATOM 0 H SER A 67 -5.805 -17.578 10.532 1.00 0.00 H new ATOM 0 HA SER A 67 -8.244 -17.170 9.051 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.515 -14.834 9.873 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.140 -15.010 8.801 1.00 0.00 H new ATOM 0 HG SER A 67 -7.923 -13.936 7.773 1.00 0.00 H new ATOM 987 N GLY A 68 -7.014 -17.985 7.047 1.00 0.00 N ATOM 988 CA GLY A 68 -6.326 -18.666 5.964 1.00 0.00 C ATOM 989 C GLY A 68 -7.123 -19.881 5.486 1.00 0.00 C ATOM 990 O GLY A 68 -8.227 -19.737 4.963 1.00 0.00 O ATOM 0 H GLY A 68 -8.021 -17.887 6.918 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.175 -17.976 5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.338 -18.983 6.298 1.00 0.00 H new TER 994 GLY A 68