USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 411 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 46 HIS :FLIP no HD1:sc= -0.49 F(o=-3.4,f=-0.64) USER MOD Set 1.2: A 47 HIS : no HD1:sc= -0.154 X(o=-0.64,f=-1.1) USER MOD Set 2.1: A 39 HIS :FLIP no HE2:sc= -0.178 X(o=-0.51,f=-0.19) USER MOD Set 2.2: A 40 HIS :FLIP no HD1:sc=-0.00966 F(o=-0.7,f=-0.19) USER MOD Set 3.1: A 7 SER OG : rot -154:sc= 0.891 USER MOD Set 3.2: A 12 THR OG1 : rot -87:sc= 1.14 USER MOD Set 4.1: A 11 ASN : amide:sc= -2.23 K(o=-2,f=-4.2!) USER MOD Set 4.2: A 28 SER OG : rot 36:sc= 0.193 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.255 F(o=-0.99,f=-0.25) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 123:sc= 1.89 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.71 K(o=-2.7,f=-7.5!) USER MOD Single : A 22 HIS : no HD1:sc= -0.284 X(o=-0.28,f=0) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.376 F(o=-1,f=-0.38) USER MOD Single : A 32 LYS NZ :NH3+ -158:sc=-0.00026 (180deg=-0.496) USER MOD Single : A 33 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00687) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.151) USER MOD Single : A 53 GLN :FLIP amide:sc= -3.64! C(o=-4.8!,f=-3.6!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.89 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.189 -2.117 1.442 1.00 13.40 N ATOM 2 CA LYS A 1 3.723 -1.670 0.161 1.00 72.22 C ATOM 3 C LYS A 1 4.581 -2.757 -0.479 1.00 54.14 C ATOM 4 O LYS A 1 5.078 -3.652 0.204 1.00 4.10 O ATOM 5 CB LYS A 1 4.550 -0.396 0.346 1.00 53.22 C ATOM 6 CG LYS A 1 4.445 0.572 -0.820 1.00 73.12 C ATOM 7 CD LYS A 1 5.613 1.543 -0.846 1.00 22.01 C ATOM 8 CE LYS A 1 5.198 2.900 -1.394 1.00 64.44 C ATOM 9 NZ LYS A 1 6.376 3.721 -1.791 1.00 74.12 N ATOM 0 H1 LYS A 1 2.609 -1.361 1.859 1.00 13.40 H new ATOM 0 H2 LYS A 1 2.603 -2.964 1.297 1.00 13.40 H new ATOM 0 H3 LYS A 1 3.974 -2.345 2.085 1.00 13.40 H new ATOM 0 HA LYS A 1 2.883 -1.457 -0.500 1.00 72.22 H new ATOM 0 HB2 LYS A 1 4.226 0.108 1.256 1.00 53.22 H new ATOM 0 HB3 LYS A 1 5.596 -0.669 0.488 1.00 53.22 H new ATOM 0 HG2 LYS A 1 4.414 0.014 -1.756 1.00 73.12 H new ATOM 0 HG3 LYS A 1 3.510 1.128 -0.749 1.00 73.12 H new ATOM 0 HD2 LYS A 1 6.011 1.663 0.162 1.00 22.01 H new ATOM 0 HD3 LYS A 1 6.416 1.132 -1.459 1.00 22.01 H new ATOM 0 HE2 LYS A 1 4.546 2.760 -2.256 1.00 64.44 H new ATOM 0 HE3 LYS A 1 4.620 3.435 -0.640 1.00 64.44 H new ATOM 0 HZ1 LYS A 1 6.052 4.638 -2.159 1.00 74.12 H new ATOM 0 HZ2 LYS A 1 6.986 3.876 -0.963 1.00 74.12 H new ATOM 0 HZ3 LYS A 1 6.914 3.222 -2.528 1.00 74.12 H new ATOM 23 N PHE A 2 4.751 -2.672 -1.795 1.00 35.13 N ATOM 24 CA PHE A 2 5.549 -3.648 -2.527 1.00 30.21 C ATOM 25 C PHE A 2 6.940 -3.098 -2.827 1.00 1.21 C ATOM 26 O PHE A 2 7.778 -3.783 -3.411 1.00 24.32 O ATOM 27 CB PHE A 2 4.849 -4.036 -3.831 1.00 42.43 C ATOM 28 CG PHE A 2 5.126 -3.089 -4.964 1.00 61.01 C ATOM 29 CD1 PHE A 2 4.239 -2.068 -5.264 1.00 75.43 C ATOM 30 CD2 PHE A 2 6.274 -3.220 -5.729 1.00 71.32 C ATOM 31 CE1 PHE A 2 4.490 -1.195 -6.306 1.00 25.41 C ATOM 32 CE2 PHE A 2 6.531 -2.350 -6.772 1.00 24.14 C ATOM 33 CZ PHE A 2 5.638 -1.337 -7.061 1.00 60.21 C ATOM 0 H PHE A 2 4.347 -1.937 -2.376 1.00 35.13 H new ATOM 0 HA PHE A 2 5.655 -4.535 -1.902 1.00 30.21 H new ATOM 0 HB2 PHE A 2 5.166 -5.038 -4.120 1.00 42.43 H new ATOM 0 HB3 PHE A 2 3.774 -4.079 -3.658 1.00 42.43 H new ATOM 0 HD1 PHE A 2 3.340 -1.953 -4.676 1.00 75.43 H new ATOM 0 HD2 PHE A 2 6.976 -4.011 -5.508 1.00 71.32 H new ATOM 0 HE1 PHE A 2 3.790 -0.404 -6.529 1.00 25.41 H new ATOM 0 HE2 PHE A 2 7.430 -2.462 -7.360 1.00 24.14 H new ATOM 0 HZ PHE A 2 5.837 -0.657 -7.876 1.00 60.21 H new ATOM 43 N GLY A 3 7.178 -1.853 -2.423 1.00 74.40 N ATOM 44 CA GLY A 3 8.467 -1.231 -2.658 1.00 3.34 C ATOM 45 C GLY A 3 9.600 -2.238 -2.692 1.00 54.25 C ATOM 46 O GLY A 3 9.673 -3.130 -1.848 1.00 54.23 O ATOM 0 H GLY A 3 6.501 -1.265 -1.937 1.00 74.40 H new ATOM 0 HA2 GLY A 3 8.438 -0.689 -3.603 1.00 3.34 H new ATOM 0 HA3 GLY A 3 8.661 -0.497 -1.876 1.00 3.34 H new ATOM 50 N GLY A 4 10.486 -2.096 -3.674 1.00 34.52 N ATOM 51 CA GLY A 4 11.607 -3.009 -3.798 1.00 72.42 C ATOM 52 C GLY A 4 12.944 -2.297 -3.740 1.00 74.21 C ATOM 53 O GLY A 4 12.997 -1.076 -3.596 1.00 63.33 O ATOM 0 H GLY A 4 10.447 -1.366 -4.385 1.00 34.52 H new ATOM 0 HA2 GLY A 4 11.558 -3.750 -3.000 1.00 72.42 H new ATOM 0 HA3 GLY A 4 11.528 -3.551 -4.741 1.00 72.42 H new ATOM 57 N GLU A 5 14.025 -3.062 -3.851 1.00 24.04 N ATOM 58 CA GLU A 5 15.368 -2.496 -3.807 1.00 43.51 C ATOM 59 C GLU A 5 16.059 -2.629 -5.161 1.00 40.33 C ATOM 60 O GLU A 5 15.747 -3.526 -5.945 1.00 23.24 O ATOM 61 CB GLU A 5 16.203 -3.187 -2.727 1.00 14.44 C ATOM 62 CG GLU A 5 15.452 -3.404 -1.424 1.00 13.33 C ATOM 63 CD GLU A 5 16.332 -3.979 -0.331 1.00 45.44 C ATOM 64 OE1 GLU A 5 17.265 -3.275 0.110 1.00 50.42 O ATOM 65 OE2 GLU A 5 16.090 -5.132 0.082 1.00 51.42 O ATOM 0 H GLU A 5 13.997 -4.074 -3.972 1.00 24.04 H new ATOM 0 HA GLU A 5 15.279 -1.437 -3.565 1.00 43.51 H new ATOM 0 HB2 GLU A 5 16.545 -4.151 -3.105 1.00 14.44 H new ATOM 0 HB3 GLU A 5 17.092 -2.589 -2.529 1.00 14.44 H new ATOM 0 HG2 GLU A 5 15.035 -2.455 -1.087 1.00 13.33 H new ATOM 0 HG3 GLU A 5 14.613 -4.077 -1.601 1.00 13.33 H new ATOM 72 N CYS A 6 16.999 -1.729 -5.431 1.00 13.55 N ATOM 73 CA CYS A 6 17.734 -1.743 -6.689 1.00 51.13 C ATOM 74 C CYS A 6 19.231 -1.902 -6.443 1.00 5.01 C ATOM 75 O CYS A 6 19.778 -1.338 -5.495 1.00 23.40 O ATOM 76 CB CYS A 6 17.469 -0.456 -7.474 1.00 32.33 C ATOM 77 SG CYS A 6 18.100 -0.484 -9.182 1.00 43.42 S ATOM 0 H CYS A 6 17.269 -0.980 -4.794 1.00 13.55 H new ATOM 0 HA CYS A 6 17.387 -2.595 -7.273 1.00 51.13 H new ATOM 0 HB2 CYS A 6 16.395 -0.272 -7.498 1.00 32.33 H new ATOM 0 HB3 CYS A 6 17.924 0.381 -6.944 1.00 32.33 H new ATOM 82 N SER A 7 19.889 -2.673 -7.303 1.00 75.32 N ATOM 83 CA SER A 7 21.322 -2.910 -7.177 1.00 51.34 C ATOM 84 C SER A 7 22.106 -2.014 -8.132 1.00 21.13 C ATOM 85 O SER A 7 21.583 -1.567 -9.153 1.00 52.40 O ATOM 86 CB SER A 7 21.644 -4.379 -7.458 1.00 4.23 C ATOM 87 OG SER A 7 20.529 -5.047 -8.021 1.00 62.13 O ATOM 0 H SER A 7 19.452 -3.144 -8.095 1.00 75.32 H new ATOM 0 HA SER A 7 21.617 -2.670 -6.156 1.00 51.34 H new ATOM 0 HB2 SER A 7 22.493 -4.445 -8.139 1.00 4.23 H new ATOM 0 HB3 SER A 7 21.939 -4.873 -6.532 1.00 4.23 H new ATOM 0 HG SER A 7 20.580 -6.003 -7.810 1.00 62.13 H new ATOM 93 N LEU A 8 23.364 -1.757 -7.792 1.00 1.43 N ATOM 94 CA LEU A 8 24.223 -0.914 -8.617 1.00 73.22 C ATOM 95 C LEU A 8 24.803 -1.706 -9.785 1.00 34.44 C ATOM 96 O LEU A 8 24.654 -1.322 -10.945 1.00 3.02 O ATOM 97 CB LEU A 8 25.354 -0.324 -7.774 1.00 65.21 C ATOM 98 CG LEU A 8 26.438 0.434 -8.542 1.00 11.34 C ATOM 99 CD1 LEU A 8 25.835 1.172 -9.727 1.00 61.21 C ATOM 100 CD2 LEU A 8 27.164 1.404 -7.621 1.00 12.33 C ATOM 0 H LEU A 8 23.812 -2.120 -6.951 1.00 1.43 H new ATOM 0 HA LEU A 8 23.616 -0.102 -9.018 1.00 73.22 H new ATOM 0 HB2 LEU A 8 24.918 0.352 -7.039 1.00 65.21 H new ATOM 0 HB3 LEU A 8 25.828 -1.134 -7.220 1.00 65.21 H new ATOM 0 HG LEU A 8 27.162 -0.288 -8.920 1.00 11.34 H new ATOM 0 HD11 LEU A 8 26.621 1.706 -10.262 1.00 61.21 H new ATOM 0 HD12 LEU A 8 25.361 0.456 -10.399 1.00 61.21 H new ATOM 0 HD13 LEU A 8 25.090 1.884 -9.371 1.00 61.21 H new ATOM 0 HD21 LEU A 8 27.932 1.935 -8.184 1.00 12.33 H new ATOM 0 HD22 LEU A 8 26.452 2.121 -7.214 1.00 12.33 H new ATOM 0 HD23 LEU A 8 27.629 0.852 -6.805 1.00 12.33 H new ATOM 112 N LYS A 9 25.462 -2.816 -9.470 1.00 62.12 N ATOM 113 CA LYS A 9 26.062 -3.666 -10.492 1.00 50.10 C ATOM 114 C LYS A 9 25.063 -4.705 -10.990 1.00 61.42 C ATOM 115 O LYS A 9 25.004 -5.003 -12.184 1.00 4.42 O ATOM 116 CB LYS A 9 27.307 -4.363 -9.938 1.00 74.35 C ATOM 117 CG LYS A 9 27.068 -5.077 -8.619 1.00 51.20 C ATOM 118 CD LYS A 9 28.010 -4.578 -7.537 1.00 3.54 C ATOM 119 CE LYS A 9 27.704 -3.139 -7.151 1.00 14.41 C ATOM 120 NZ LYS A 9 28.592 -2.656 -6.057 1.00 74.31 N ATOM 0 H LYS A 9 25.594 -3.148 -8.515 1.00 62.12 H new ATOM 0 HA LYS A 9 26.351 -3.034 -11.332 1.00 50.10 H new ATOM 0 HB2 LYS A 9 27.666 -5.084 -10.672 1.00 74.35 H new ATOM 0 HB3 LYS A 9 28.097 -3.624 -9.804 1.00 74.35 H new ATOM 0 HG2 LYS A 9 26.036 -4.924 -8.303 1.00 51.20 H new ATOM 0 HG3 LYS A 9 27.204 -6.150 -8.755 1.00 51.20 H new ATOM 0 HD2 LYS A 9 27.927 -5.217 -6.658 1.00 3.54 H new ATOM 0 HD3 LYS A 9 29.039 -4.651 -7.888 1.00 3.54 H new ATOM 0 HE2 LYS A 9 27.821 -2.496 -8.024 1.00 14.41 H new ATOM 0 HE3 LYS A 9 26.664 -3.061 -6.835 1.00 14.41 H new ATOM 0 HZ1 LYS A 9 28.351 -1.672 -5.824 1.00 74.31 H new ATOM 0 HZ2 LYS A 9 28.462 -3.253 -5.215 1.00 74.31 H new ATOM 0 HZ3 LYS A 9 29.583 -2.706 -6.367 1.00 74.31 H new ATOM 134 N HIS A 10 24.278 -5.254 -10.069 1.00 31.43 N ATOM 135 CA HIS A 10 23.279 -6.260 -10.415 1.00 44.45 C ATOM 136 C HIS A 10 21.929 -5.609 -10.701 1.00 4.51 C ATOM 137 O HIS A 10 20.890 -6.264 -10.647 1.00 71.13 O ATOM 138 CB HIS A 10 23.138 -7.280 -9.285 1.00 41.43 C ATOM 139 CG HIS A 10 24.369 -8.105 -9.066 1.00 15.11 C ATOM 140 ND1 HIS A 10 25.427 -7.914 -8.245 1.00 14.13 N flip ATOM 141 CD2 HIS A 10 24.614 -9.284 -9.738 1.00 25.54 C flip ATOM 142 CE1 HIS A 10 26.284 -8.972 -8.432 1.00 1.12 C flip ATOM 143 NE2 HIS A 10 25.769 -9.784 -9.338 1.00 55.32 N flip ATOM 0 H HIS A 10 24.314 -5.020 -9.077 1.00 31.43 H new ATOM 0 HA HIS A 10 23.613 -6.773 -11.317 1.00 44.45 H new ATOM 0 HB2 HIS A 10 22.893 -6.755 -8.361 1.00 41.43 H new ATOM 0 HB3 HIS A 10 22.301 -7.942 -9.507 1.00 41.43 H new ATOM 0 HD2 HIS A 10 23.963 -9.729 -10.476 1.00 25.54 H new ATOM 0 HE1 HIS A 10 27.225 -9.116 -7.922 1.00 1.12 H new ATOM 0 HE2 HIS A 10 26.192 -10.650 -9.672 1.00 55.32 H new ATOM 151 N ASN A 11 21.954 -4.315 -11.003 1.00 40.54 N ATOM 152 CA ASN A 11 20.732 -3.575 -11.296 1.00 12.42 C ATOM 153 C ASN A 11 19.540 -4.520 -11.420 1.00 4.50 C ATOM 154 O ASN A 11 19.146 -4.899 -12.523 1.00 50.54 O ATOM 155 CB ASN A 11 20.895 -2.769 -12.586 1.00 71.24 C ATOM 156 CG ASN A 11 19.741 -1.813 -12.821 1.00 5.23 C ATOM 157 OD1 ASN A 11 19.398 -1.012 -11.951 1.00 33.42 O ATOM 158 ND2 ASN A 11 19.138 -1.892 -14.001 1.00 34.42 N ATOM 0 H ASN A 11 22.807 -3.757 -11.051 1.00 40.54 H new ATOM 0 HA ASN A 11 20.545 -2.890 -10.469 1.00 12.42 H new ATOM 0 HB2 ASN A 11 21.827 -2.205 -12.544 1.00 71.24 H new ATOM 0 HB3 ASN A 11 20.974 -3.453 -13.431 1.00 71.24 H new ATOM 0 HD21 ASN A 11 18.356 -1.273 -14.217 1.00 34.42 H new ATOM 0 HD22 ASN A 11 19.456 -2.571 -14.692 1.00 34.42 H new ATOM 165 N THR A 12 18.970 -4.897 -10.280 1.00 13.30 N ATOM 166 CA THR A 12 17.824 -5.797 -10.260 1.00 60.31 C ATOM 167 C THR A 12 16.705 -5.244 -9.385 1.00 22.43 C ATOM 168 O THR A 12 16.926 -4.348 -8.569 1.00 70.44 O ATOM 169 CB THR A 12 18.218 -7.196 -9.748 1.00 54.21 C ATOM 170 OG1 THR A 12 19.267 -7.086 -8.780 1.00 51.30 O ATOM 171 CG2 THR A 12 18.671 -8.084 -10.896 1.00 63.54 C ATOM 0 H THR A 12 19.284 -4.593 -9.358 1.00 13.30 H new ATOM 0 HA THR A 12 17.470 -5.880 -11.287 1.00 60.31 H new ATOM 0 HB THR A 12 17.342 -7.649 -9.283 1.00 54.21 H new ATOM 0 HG1 THR A 12 20.134 -7.087 -9.236 1.00 51.30 H new ATOM 0 HG21 THR A 12 18.944 -9.066 -10.510 1.00 63.54 H new ATOM 0 HG22 THR A 12 17.860 -8.190 -11.616 1.00 63.54 H new ATOM 0 HG23 THR A 12 19.534 -7.634 -11.386 1.00 63.54 H new ATOM 179 N CYS A 13 15.503 -5.784 -9.558 1.00 23.12 N ATOM 180 CA CYS A 13 14.349 -5.345 -8.783 1.00 73.34 C ATOM 181 C CYS A 13 13.776 -6.496 -7.961 1.00 23.03 C ATOM 182 O CYS A 13 13.503 -7.575 -8.487 1.00 71.32 O ATOM 183 CB CYS A 13 13.271 -4.781 -9.711 1.00 74.30 C ATOM 184 SG CYS A 13 13.485 -3.018 -10.114 1.00 14.43 S ATOM 0 H CYS A 13 15.303 -6.526 -10.228 1.00 23.12 H new ATOM 0 HA CYS A 13 14.678 -4.562 -8.100 1.00 73.34 H new ATOM 0 HB2 CYS A 13 13.266 -5.356 -10.637 1.00 74.30 H new ATOM 0 HB3 CYS A 13 12.296 -4.920 -9.244 1.00 74.30 H new ATOM 189 N THR A 14 13.597 -6.258 -6.665 1.00 71.01 N ATOM 190 CA THR A 14 13.058 -7.273 -5.769 1.00 22.30 C ATOM 191 C THR A 14 11.918 -6.713 -4.926 1.00 25.44 C ATOM 192 O THR A 14 12.129 -5.845 -4.079 1.00 13.42 O ATOM 193 CB THR A 14 14.147 -7.832 -4.834 1.00 22.22 C ATOM 194 OG1 THR A 14 15.228 -8.368 -5.606 1.00 11.25 O ATOM 195 CG2 THR A 14 13.579 -8.914 -3.928 1.00 23.13 C ATOM 0 H THR A 14 13.818 -5.371 -6.213 1.00 71.01 H new ATOM 0 HA THR A 14 12.679 -8.080 -6.396 1.00 22.30 H new ATOM 0 HB THR A 14 14.515 -7.016 -4.212 1.00 22.22 H new ATOM 0 HG1 THR A 14 15.917 -8.720 -5.004 1.00 11.25 H new ATOM 0 HG21 THR A 14 14.366 -9.294 -3.277 1.00 23.13 H new ATOM 0 HG22 THR A 14 12.776 -8.496 -3.321 1.00 23.13 H new ATOM 0 HG23 THR A 14 13.187 -9.729 -4.536 1.00 23.13 H new ATOM 203 N TYR A 15 10.712 -7.216 -5.161 1.00 70.54 N ATOM 204 CA TYR A 15 9.538 -6.765 -4.424 1.00 0.20 C ATOM 205 C TYR A 15 8.785 -7.947 -3.821 1.00 43.10 C ATOM 206 O TYR A 15 8.994 -9.096 -4.213 1.00 34.13 O ATOM 207 CB TYR A 15 8.609 -5.968 -5.342 1.00 33.55 C ATOM 208 CG TYR A 15 8.116 -6.755 -6.535 1.00 65.23 C ATOM 209 CD1 TYR A 15 6.872 -7.373 -6.520 1.00 13.54 C ATOM 210 CD2 TYR A 15 8.896 -6.882 -7.678 1.00 62.11 C ATOM 211 CE1 TYR A 15 6.418 -8.093 -7.608 1.00 0.04 C ATOM 212 CE2 TYR A 15 8.450 -7.599 -8.771 1.00 60.22 C ATOM 213 CZ TYR A 15 7.211 -8.203 -8.731 1.00 55.01 C ATOM 214 OH TYR A 15 6.763 -8.919 -9.817 1.00 61.54 O ATOM 0 H TYR A 15 10.521 -7.937 -5.857 1.00 70.54 H new ATOM 0 HA TYR A 15 9.876 -6.121 -3.612 1.00 0.20 H new ATOM 0 HB2 TYR A 15 7.751 -5.623 -4.765 1.00 33.55 H new ATOM 0 HB3 TYR A 15 9.134 -5.080 -5.695 1.00 33.55 H new ATOM 0 HD1 TYR A 15 6.249 -7.289 -5.642 1.00 13.54 H new ATOM 0 HD2 TYR A 15 9.868 -6.412 -7.712 1.00 62.11 H new ATOM 0 HE1 TYR A 15 5.448 -8.567 -7.579 1.00 0.04 H new ATOM 0 HE2 TYR A 15 9.068 -7.686 -9.652 1.00 60.22 H new ATOM 0 HH TYR A 15 6.762 -8.344 -10.610 1.00 61.54 H new ATOM 224 N LEU A 16 7.909 -7.656 -2.866 1.00 72.50 N ATOM 225 CA LEU A 16 7.123 -8.694 -2.208 1.00 32.23 C ATOM 226 C LEU A 16 5.631 -8.390 -2.302 1.00 41.14 C ATOM 227 O LEU A 16 5.166 -7.354 -1.827 1.00 2.23 O ATOM 228 CB LEU A 16 7.537 -8.822 -0.741 1.00 12.44 C ATOM 229 CG LEU A 16 7.349 -7.572 0.121 1.00 72.32 C ATOM 230 CD1 LEU A 16 6.147 -7.733 1.039 1.00 52.45 C ATOM 231 CD2 LEU A 16 8.606 -7.288 0.930 1.00 31.40 C ATOM 0 H LEU A 16 7.725 -6.711 -2.530 1.00 72.50 H new ATOM 0 HA LEU A 16 7.315 -9.638 -2.718 1.00 32.23 H new ATOM 0 HB2 LEU A 16 6.968 -9.637 -0.293 1.00 12.44 H new ATOM 0 HB3 LEU A 16 8.588 -9.110 -0.704 1.00 12.44 H new ATOM 0 HG LEU A 16 7.166 -6.723 -0.538 1.00 72.32 H new ATOM 0 HD11 LEU A 16 6.029 -6.834 1.645 1.00 52.45 H new ATOM 0 HD12 LEU A 16 5.250 -7.888 0.440 1.00 52.45 H new ATOM 0 HD13 LEU A 16 6.300 -8.593 1.691 1.00 52.45 H new ATOM 0 HD21 LEU A 16 8.454 -6.396 1.537 1.00 31.40 H new ATOM 0 HD22 LEU A 16 8.820 -8.137 1.580 1.00 31.40 H new ATOM 0 HD23 LEU A 16 9.446 -7.128 0.254 1.00 31.40 H new ATOM 243 N LYS A 17 4.885 -9.301 -2.918 1.00 13.41 N ATOM 244 CA LYS A 17 3.445 -9.133 -3.072 1.00 54.25 C ATOM 245 C LYS A 17 2.686 -9.977 -2.053 1.00 51.42 C ATOM 246 O LYS A 17 2.427 -11.158 -2.280 1.00 41.32 O ATOM 247 CB LYS A 17 3.015 -9.518 -4.490 1.00 12.41 C ATOM 248 CG LYS A 17 1.669 -8.942 -4.895 1.00 34.44 C ATOM 249 CD LYS A 17 0.739 -10.020 -5.426 1.00 73.23 C ATOM 250 CE LYS A 17 1.153 -10.478 -6.816 1.00 40.45 C ATOM 251 NZ LYS A 17 0.322 -9.846 -7.879 1.00 2.03 N ATOM 0 H LYS A 17 5.254 -10.163 -3.319 1.00 13.41 H new ATOM 0 HA LYS A 17 3.206 -8.084 -2.898 1.00 54.25 H new ATOM 0 HB2 LYS A 17 3.773 -9.178 -5.195 1.00 12.41 H new ATOM 0 HB3 LYS A 17 2.973 -10.605 -4.566 1.00 12.41 H new ATOM 0 HG2 LYS A 17 1.208 -8.453 -4.037 1.00 34.44 H new ATOM 0 HG3 LYS A 17 1.814 -8.177 -5.658 1.00 34.44 H new ATOM 0 HD2 LYS A 17 0.741 -10.871 -4.746 1.00 73.23 H new ATOM 0 HD3 LYS A 17 -0.282 -9.639 -5.456 1.00 73.23 H new ATOM 0 HE2 LYS A 17 2.202 -10.233 -6.982 1.00 40.45 H new ATOM 0 HE3 LYS A 17 1.064 -11.562 -6.882 1.00 40.45 H new ATOM 0 HZ1 LYS A 17 0.635 -10.184 -8.811 1.00 2.03 H new ATOM 0 HZ2 LYS A 17 -0.676 -10.100 -7.736 1.00 2.03 H new ATOM 0 HZ3 LYS A 17 0.426 -8.812 -7.832 1.00 2.03 H new ATOM 265 N GLY A 18 2.331 -9.361 -0.929 1.00 73.41 N ATOM 266 CA GLY A 18 1.604 -10.071 0.107 1.00 31.22 C ATOM 267 C GLY A 18 2.521 -10.648 1.168 1.00 50.44 C ATOM 268 O GLY A 18 2.883 -9.963 2.124 1.00 71.42 O ATOM 0 H GLY A 18 2.534 -8.384 -0.718 1.00 73.41 H new ATOM 0 HA2 GLY A 18 0.892 -9.393 0.577 1.00 31.22 H new ATOM 0 HA3 GLY A 18 1.026 -10.876 -0.346 1.00 31.22 H new ATOM 272 N GLY A 19 2.897 -11.912 0.999 1.00 1.22 N ATOM 273 CA GLY A 19 3.773 -12.559 1.958 1.00 32.24 C ATOM 274 C GLY A 19 4.877 -13.354 1.291 1.00 45.13 C ATOM 275 O GLY A 19 5.356 -14.348 1.838 1.00 75.15 O ATOM 0 H GLY A 19 2.611 -12.499 0.216 1.00 1.22 H new ATOM 0 HA2 GLY A 19 4.215 -11.804 2.608 1.00 32.24 H new ATOM 0 HA3 GLY A 19 3.185 -13.222 2.593 1.00 32.24 H new ATOM 279 N LYS A 20 5.284 -12.917 0.104 1.00 51.15 N ATOM 280 CA LYS A 20 6.339 -13.594 -0.641 1.00 51.23 C ATOM 281 C LYS A 20 7.128 -12.602 -1.490 1.00 1.11 C ATOM 282 O LYS A 20 6.558 -11.687 -2.082 1.00 42.14 O ATOM 283 CB LYS A 20 5.742 -14.684 -1.535 1.00 2.24 C ATOM 284 CG LYS A 20 6.457 -16.019 -1.424 1.00 71.42 C ATOM 285 CD LYS A 20 5.494 -17.183 -1.592 1.00 12.34 C ATOM 286 CE LYS A 20 4.620 -17.364 -0.360 1.00 74.23 C ATOM 287 NZ LYS A 20 3.599 -18.430 -0.557 1.00 74.31 N ATOM 0 H LYS A 20 4.899 -12.096 -0.363 1.00 51.15 H new ATOM 0 HA LYS A 20 7.019 -14.053 0.077 1.00 51.23 H new ATOM 0 HB2 LYS A 20 4.692 -14.821 -1.276 1.00 2.24 H new ATOM 0 HB3 LYS A 20 5.773 -14.349 -2.572 1.00 2.24 H new ATOM 0 HG2 LYS A 20 7.238 -16.079 -2.182 1.00 71.42 H new ATOM 0 HG3 LYS A 20 6.949 -16.090 -0.454 1.00 71.42 H new ATOM 0 HD2 LYS A 20 4.864 -17.012 -2.465 1.00 12.34 H new ATOM 0 HD3 LYS A 20 6.056 -18.098 -1.779 1.00 12.34 H new ATOM 0 HE2 LYS A 20 5.246 -17.615 0.496 1.00 74.23 H new ATOM 0 HE3 LYS A 20 4.122 -16.423 -0.126 1.00 74.23 H new ATOM 0 HZ1 LYS A 20 3.024 -18.523 0.304 1.00 74.31 H new ATOM 0 HZ2 LYS A 20 2.985 -18.179 -1.358 1.00 74.31 H new ATOM 0 HZ3 LYS A 20 4.074 -19.334 -0.755 1.00 74.31 H new ATOM 301 N ASN A 21 8.443 -12.791 -1.544 1.00 74.34 N ATOM 302 CA ASN A 21 9.310 -11.913 -2.322 1.00 34.23 C ATOM 303 C ASN A 21 9.538 -12.474 -3.722 1.00 33.51 C ATOM 304 O ASN A 21 9.459 -13.684 -3.938 1.00 73.21 O ATOM 305 CB ASN A 21 10.651 -11.727 -1.610 1.00 42.41 C ATOM 306 CG ASN A 21 11.149 -10.296 -1.681 1.00 1.11 C ATOM 307 OD1 ASN A 21 10.414 -9.390 -2.072 1.00 15.40 O ATOM 308 ND2 ASN A 21 12.405 -10.087 -1.302 1.00 34.21 N ATOM 0 H ASN A 21 8.931 -13.544 -1.059 1.00 74.34 H new ATOM 0 HA ASN A 21 8.817 -10.945 -2.414 1.00 34.23 H new ATOM 0 HB2 ASN A 21 10.549 -12.022 -0.566 1.00 42.41 H new ATOM 0 HB3 ASN A 21 11.392 -12.389 -2.057 1.00 42.41 H new ATOM 0 HD21 ASN A 21 12.796 -9.145 -1.328 1.00 34.21 H new ATOM 0 HD22 ASN A 21 12.979 -10.868 -0.985 1.00 34.21 H new ATOM 315 N HIS A 22 9.822 -11.587 -4.670 1.00 73.22 N ATOM 316 CA HIS A 22 10.063 -11.994 -6.050 1.00 53.21 C ATOM 317 C HIS A 22 11.350 -11.372 -6.583 1.00 11.52 C ATOM 318 O HIS A 22 11.923 -10.477 -5.961 1.00 13.41 O ATOM 319 CB HIS A 22 8.883 -11.591 -6.936 1.00 23.51 C ATOM 320 CG HIS A 22 7.590 -12.234 -6.539 1.00 72.04 C ATOM 321 ND1 HIS A 22 6.971 -13.208 -7.294 1.00 21.42 N ATOM 322 CD2 HIS A 22 6.798 -12.038 -5.459 1.00 4.30 C ATOM 323 CE1 HIS A 22 5.854 -13.582 -6.696 1.00 22.45 C ATOM 324 NE2 HIS A 22 5.726 -12.887 -5.580 1.00 24.34 N ATOM 0 H HIS A 22 9.891 -10.582 -4.508 1.00 73.22 H new ATOM 0 HA HIS A 22 10.169 -13.079 -6.070 1.00 53.21 H new ATOM 0 HB2 HIS A 22 8.766 -10.508 -6.901 1.00 23.51 H new ATOM 0 HB3 HIS A 22 9.108 -11.855 -7.969 1.00 23.51 H new ATOM 0 HD2 HIS A 22 6.976 -11.343 -4.652 1.00 4.30 H new ATOM 0 HE1 HIS A 22 5.163 -14.329 -7.058 1.00 22.45 H new ATOM 0 HE2 HIS A 22 4.956 -12.968 -4.916 1.00 24.34 H new ATOM 332 N VAL A 23 11.800 -11.852 -7.738 1.00 0.13 N ATOM 333 CA VAL A 23 13.019 -11.343 -8.354 1.00 42.33 C ATOM 334 C VAL A 23 12.793 -11.009 -9.825 1.00 25.53 C ATOM 335 O VAL A 23 12.267 -11.824 -10.583 1.00 44.24 O ATOM 336 CB VAL A 23 14.172 -12.358 -8.240 1.00 51.13 C ATOM 337 CG1 VAL A 23 15.418 -11.831 -8.935 1.00 43.11 C ATOM 338 CG2 VAL A 23 14.459 -12.676 -6.781 1.00 2.54 C ATOM 0 H VAL A 23 11.338 -12.593 -8.266 1.00 0.13 H new ATOM 0 HA VAL A 23 13.291 -10.435 -7.816 1.00 42.33 H new ATOM 0 HB VAL A 23 13.871 -13.281 -8.737 1.00 51.13 H new ATOM 0 HG11 VAL A 23 16.222 -12.561 -8.844 1.00 43.11 H new ATOM 0 HG12 VAL A 23 15.201 -11.659 -9.989 1.00 43.11 H new ATOM 0 HG13 VAL A 23 15.725 -10.894 -8.470 1.00 43.11 H new ATOM 0 HG21 VAL A 23 15.276 -13.395 -6.719 1.00 2.54 H new ATOM 0 HG22 VAL A 23 14.739 -11.762 -6.258 1.00 2.54 H new ATOM 0 HG23 VAL A 23 13.567 -13.100 -6.319 1.00 2.54 H new ATOM 348 N VAL A 24 13.196 -9.806 -10.222 1.00 34.24 N ATOM 349 CA VAL A 24 13.039 -9.365 -11.602 1.00 50.24 C ATOM 350 C VAL A 24 14.241 -8.544 -12.057 1.00 31.34 C ATOM 351 O VAL A 24 14.891 -7.879 -11.252 1.00 14.53 O ATOM 352 CB VAL A 24 11.760 -8.525 -11.781 1.00 45.25 C ATOM 353 CG1 VAL A 24 10.568 -9.423 -12.076 1.00 4.53 C ATOM 354 CG2 VAL A 24 11.506 -7.673 -10.547 1.00 35.52 C ATOM 0 H VAL A 24 13.634 -9.120 -9.607 1.00 34.24 H new ATOM 0 HA VAL A 24 12.963 -10.263 -12.215 1.00 50.24 H new ATOM 0 HB VAL A 24 11.900 -7.858 -12.632 1.00 45.25 H new ATOM 0 HG11 VAL A 24 9.674 -8.812 -12.199 1.00 4.53 H new ATOM 0 HG12 VAL A 24 10.753 -9.984 -12.992 1.00 4.53 H new ATOM 0 HG13 VAL A 24 10.422 -10.117 -11.248 1.00 4.53 H new ATOM 0 HG21 VAL A 24 10.599 -7.086 -10.691 1.00 35.52 H new ATOM 0 HG22 VAL A 24 11.386 -8.319 -9.677 1.00 35.52 H new ATOM 0 HG23 VAL A 24 12.350 -7.002 -10.388 1.00 35.52 H new ATOM 364 N ASN A 25 14.531 -8.597 -13.353 1.00 14.13 N ATOM 365 CA ASN A 25 15.655 -7.858 -13.915 1.00 62.01 C ATOM 366 C ASN A 25 15.201 -6.507 -14.460 1.00 31.40 C ATOM 367 O ASN A 25 14.087 -6.373 -14.968 1.00 63.22 O ATOM 368 CB ASN A 25 16.322 -8.671 -15.027 1.00 34.02 C ATOM 369 CG ASN A 25 17.813 -8.411 -15.119 1.00 32.12 C ATOM 370 OD1 ASN A 25 18.178 -7.208 -15.545 1.00 22.03 O flip ATOM 371 ND2 ASN A 25 18.626 -9.282 -14.810 1.00 43.32 N flip ATOM 0 H ASN A 25 14.003 -9.144 -14.033 1.00 14.13 H new ATOM 0 HA ASN A 25 16.377 -7.684 -13.118 1.00 62.01 H new ATOM 0 HB2 ASN A 25 16.152 -9.733 -14.849 1.00 34.02 H new ATOM 0 HB3 ASN A 25 15.854 -8.428 -15.981 1.00 34.02 H new ATOM 0 HD21 ASN A 25 18.300 -10.193 -14.487 1.00 43.32 H new ATOM 0 HD22 ASN A 25 19.626 -9.093 -14.876 1.00 43.32 H new ATOM 378 N CYS A 26 16.071 -5.509 -14.351 1.00 53.30 N ATOM 379 CA CYS A 26 15.761 -4.168 -14.832 1.00 53.03 C ATOM 380 C CYS A 26 16.423 -3.908 -16.182 1.00 5.30 C ATOM 381 O CYS A 26 17.642 -4.009 -16.317 1.00 60.50 O ATOM 382 CB CYS A 26 16.219 -3.120 -13.816 1.00 60.02 C ATOM 383 SG CYS A 26 14.861 -2.356 -12.872 1.00 42.23 S ATOM 0 H CYS A 26 16.997 -5.604 -13.934 1.00 53.30 H new ATOM 0 HA CYS A 26 14.681 -4.095 -14.957 1.00 53.03 H new ATOM 0 HB2 CYS A 26 16.915 -3.586 -13.118 1.00 60.02 H new ATOM 0 HB3 CYS A 26 16.768 -2.338 -14.340 1.00 60.02 H new ATOM 388 N GLY A 27 15.611 -3.571 -17.179 1.00 51.31 N ATOM 389 CA GLY A 27 16.136 -3.301 -18.505 1.00 13.11 C ATOM 390 C GLY A 27 16.727 -1.910 -18.622 1.00 60.14 C ATOM 391 O GLY A 27 16.149 -1.035 -19.266 1.00 52.23 O ATOM 0 H GLY A 27 14.599 -3.480 -17.092 1.00 51.31 H new ATOM 0 HA2 GLY A 27 16.901 -4.039 -18.747 1.00 13.11 H new ATOM 0 HA3 GLY A 27 15.338 -3.416 -19.239 1.00 13.11 H new ATOM 395 N SER A 28 17.882 -1.705 -17.997 1.00 60.13 N ATOM 396 CA SER A 28 18.549 -0.409 -18.030 1.00 43.11 C ATOM 397 C SER A 28 19.308 -0.221 -19.341 1.00 34.34 C ATOM 398 O SER A 28 20.156 -1.036 -19.702 1.00 22.15 O ATOM 399 CB SER A 28 19.511 -0.277 -16.848 1.00 2.33 C ATOM 400 OG SER A 28 20.459 -1.330 -16.841 1.00 42.14 O ATOM 0 H SER A 28 18.375 -2.420 -17.462 1.00 60.13 H new ATOM 0 HA SER A 28 17.786 0.366 -17.958 1.00 43.11 H new ATOM 0 HB2 SER A 28 20.028 0.681 -16.901 1.00 2.33 H new ATOM 0 HB3 SER A 28 18.948 -0.284 -15.915 1.00 2.33 H new ATOM 0 HG SER A 28 20.697 -1.562 -17.763 1.00 42.14 H new ATOM 406 N ALA A 29 18.994 0.859 -20.049 1.00 24.04 N ATOM 407 CA ALA A 29 19.647 1.156 -21.318 1.00 34.01 C ATOM 408 C ALA A 29 20.708 2.238 -21.150 1.00 12.12 C ATOM 409 O ALA A 29 21.905 1.964 -21.226 1.00 60.21 O ATOM 410 CB ALA A 29 18.616 1.581 -22.354 1.00 25.41 C ATOM 0 H ALA A 29 18.292 1.542 -19.765 1.00 24.04 H new ATOM 0 HA ALA A 29 20.143 0.249 -21.665 1.00 34.01 H new ATOM 0 HB1 ALA A 29 19.117 1.800 -23.297 1.00 25.41 H new ATOM 0 HB2 ALA A 29 17.897 0.776 -22.503 1.00 25.41 H new ATOM 0 HB3 ALA A 29 18.095 2.472 -22.004 1.00 25.41 H new ATOM 416 N ALA A 30 20.261 3.469 -20.922 1.00 35.44 N ATOM 417 CA ALA A 30 21.172 4.592 -20.742 1.00 21.44 C ATOM 418 C ALA A 30 21.270 4.989 -19.273 1.00 24.14 C ATOM 419 O ALA A 30 22.301 4.785 -18.633 1.00 2.43 O ATOM 420 CB ALA A 30 20.721 5.777 -21.582 1.00 4.20 C ATOM 0 H ALA A 30 19.273 3.713 -20.858 1.00 35.44 H new ATOM 0 HA ALA A 30 22.163 4.281 -21.074 1.00 21.44 H new ATOM 0 HB1 ALA A 30 21.411 6.609 -21.438 1.00 4.20 H new ATOM 0 HB2 ALA A 30 20.709 5.494 -22.634 1.00 4.20 H new ATOM 0 HB3 ALA A 30 19.719 6.079 -21.277 1.00 4.20 H new ATOM 426 N ASN A 31 20.191 5.557 -18.745 1.00 3.43 N ATOM 427 CA ASN A 31 20.157 5.985 -17.351 1.00 20.44 C ATOM 428 C ASN A 31 19.163 5.149 -16.550 1.00 14.30 C ATOM 429 O ASN A 31 19.010 5.334 -15.342 1.00 62.32 O ATOM 430 CB ASN A 31 19.786 7.466 -17.259 1.00 3.15 C ATOM 431 CG ASN A 31 18.795 7.882 -18.328 1.00 74.51 C ATOM 432 OD1 ASN A 31 17.639 7.228 -18.349 1.00 73.25 O flip ATOM 433 ND2 ASN A 31 19.065 8.780 -19.125 1.00 70.22 N flip ATOM 0 H ASN A 31 19.329 5.732 -19.261 1.00 3.43 H new ATOM 0 HA ASN A 31 21.151 5.840 -16.928 1.00 20.44 H new ATOM 0 HB2 ASN A 31 19.363 7.671 -16.276 1.00 3.15 H new ATOM 0 HB3 ASN A 31 20.689 8.070 -17.350 1.00 3.15 H new ATOM 0 HD21 ASN A 31 19.966 9.255 -19.072 1.00 70.22 H new ATOM 0 HD22 ASN A 31 18.388 9.049 -19.839 1.00 70.22 H new ATOM 440 N LYS A 32 18.488 4.229 -17.231 1.00 10.21 N ATOM 441 CA LYS A 32 17.509 3.363 -16.585 1.00 1.03 C ATOM 442 C LYS A 32 18.181 2.450 -15.564 1.00 74.20 C ATOM 443 O LYS A 32 17.513 1.693 -14.859 1.00 62.50 O ATOM 444 CB LYS A 32 16.772 2.522 -17.630 1.00 45.51 C ATOM 445 CG LYS A 32 15.735 3.304 -18.418 1.00 22.12 C ATOM 446 CD LYS A 32 14.784 4.051 -17.499 1.00 14.13 C ATOM 447 CE LYS A 32 13.484 4.402 -18.208 1.00 24.15 C ATOM 448 NZ LYS A 32 12.322 4.380 -17.277 1.00 74.25 N ATOM 0 H LYS A 32 18.601 4.064 -18.231 1.00 10.21 H new ATOM 0 HA LYS A 32 16.790 3.995 -16.064 1.00 1.03 H new ATOM 0 HB2 LYS A 32 17.500 2.099 -18.323 1.00 45.51 H new ATOM 0 HB3 LYS A 32 16.283 1.685 -17.132 1.00 45.51 H new ATOM 0 HG2 LYS A 32 16.236 4.012 -19.078 1.00 22.12 H new ATOM 0 HG3 LYS A 32 15.169 2.622 -19.053 1.00 22.12 H new ATOM 0 HD2 LYS A 32 14.568 3.440 -16.623 1.00 14.13 H new ATOM 0 HD3 LYS A 32 15.263 4.963 -17.142 1.00 14.13 H new ATOM 0 HE2 LYS A 32 13.571 5.391 -18.657 1.00 24.15 H new ATOM 0 HE3 LYS A 32 13.312 3.697 -19.021 1.00 24.15 H new ATOM 0 HZ1 LYS A 32 11.444 4.251 -17.820 1.00 74.25 H new ATOM 0 HZ2 LYS A 32 12.431 3.595 -16.604 1.00 74.25 H new ATOM 0 HZ3 LYS A 32 12.278 5.279 -16.756 1.00 74.25 H new ATOM 462 N LYS A 33 19.505 2.527 -15.489 1.00 31.02 N ATOM 463 CA LYS A 33 20.268 1.710 -14.553 1.00 35.25 C ATOM 464 C LYS A 33 20.303 2.355 -13.171 1.00 13.02 C ATOM 465 O LYS A 33 19.800 3.462 -12.979 1.00 12.45 O ATOM 466 CB LYS A 33 21.694 1.504 -15.068 1.00 11.25 C ATOM 467 CG LYS A 33 22.389 2.795 -15.465 1.00 71.13 C ATOM 468 CD LYS A 33 23.681 2.994 -14.692 1.00 25.54 C ATOM 469 CE LYS A 33 24.529 4.102 -15.297 1.00 70.23 C ATOM 470 NZ LYS A 33 25.240 3.648 -16.525 1.00 0.53 N ATOM 0 H LYS A 33 20.073 3.148 -16.066 1.00 31.02 H new ATOM 0 HA LYS A 33 19.775 0.741 -14.470 1.00 35.25 H new ATOM 0 HB2 LYS A 33 22.282 1.007 -14.296 1.00 11.25 H new ATOM 0 HB3 LYS A 33 21.668 0.836 -15.929 1.00 11.25 H new ATOM 0 HG2 LYS A 33 22.602 2.780 -16.534 1.00 71.13 H new ATOM 0 HG3 LYS A 33 21.722 3.638 -15.284 1.00 71.13 H new ATOM 0 HD2 LYS A 33 23.451 3.236 -13.654 1.00 25.54 H new ATOM 0 HD3 LYS A 33 24.248 2.063 -14.684 1.00 25.54 H new ATOM 0 HE2 LYS A 33 23.894 4.954 -15.539 1.00 70.23 H new ATOM 0 HE3 LYS A 33 25.257 4.445 -14.562 1.00 70.23 H new ATOM 0 HZ1 LYS A 33 25.859 4.409 -16.869 1.00 0.53 H new ATOM 0 HZ2 LYS A 33 25.813 2.809 -16.304 1.00 0.53 H new ATOM 0 HZ3 LYS A 33 24.545 3.409 -17.260 1.00 0.53 H new ATOM 484 N CYS A 34 20.901 1.656 -12.212 1.00 11.43 N ATOM 485 CA CYS A 34 21.003 2.161 -10.848 1.00 1.02 C ATOM 486 C CYS A 34 22.440 2.557 -10.520 1.00 61.43 C ATOM 487 O CYS A 34 23.386 2.077 -11.146 1.00 20.03 O ATOM 488 CB CYS A 34 20.514 1.106 -9.853 1.00 53.25 C ATOM 489 SG CYS A 34 18.814 1.379 -9.256 1.00 44.04 S ATOM 0 H CYS A 34 21.322 0.738 -12.354 1.00 11.43 H new ATOM 0 HA CYS A 34 20.373 3.047 -10.768 1.00 1.02 H new ATOM 0 HB2 CYS A 34 20.569 0.125 -10.324 1.00 53.25 H new ATOM 0 HB3 CYS A 34 21.190 1.088 -8.998 1.00 53.25 H new ATOM 494 N LYS A 35 22.596 3.435 -9.535 1.00 63.34 N ATOM 495 CA LYS A 35 23.917 3.895 -9.122 1.00 73.22 C ATOM 496 C LYS A 35 24.181 3.549 -7.660 1.00 74.43 C ATOM 497 O LYS A 35 25.321 3.589 -7.199 1.00 42.12 O ATOM 498 CB LYS A 35 24.041 5.406 -9.330 1.00 31.11 C ATOM 499 CG LYS A 35 24.327 5.801 -10.768 1.00 70.44 C ATOM 500 CD LYS A 35 23.064 5.786 -11.612 1.00 54.15 C ATOM 501 CE LYS A 35 23.365 6.087 -13.073 1.00 23.53 C ATOM 502 NZ LYS A 35 22.875 7.434 -13.474 1.00 43.14 N ATOM 0 H LYS A 35 21.824 3.842 -9.008 1.00 63.34 H new ATOM 0 HA LYS A 35 24.660 3.387 -9.737 1.00 73.22 H new ATOM 0 HB2 LYS A 35 23.117 5.886 -9.007 1.00 31.11 H new ATOM 0 HB3 LYS A 35 24.838 5.788 -8.692 1.00 31.11 H new ATOM 0 HG2 LYS A 35 24.770 6.797 -10.792 1.00 70.44 H new ATOM 0 HG3 LYS A 35 25.060 5.116 -11.196 1.00 70.44 H new ATOM 0 HD2 LYS A 35 22.583 4.811 -11.532 1.00 54.15 H new ATOM 0 HD3 LYS A 35 22.359 6.522 -11.226 1.00 54.15 H new ATOM 0 HE2 LYS A 35 24.440 6.026 -13.242 1.00 23.53 H new ATOM 0 HE3 LYS A 35 22.900 5.329 -13.703 1.00 23.53 H new ATOM 0 HZ1 LYS A 35 23.099 7.601 -14.476 1.00 43.14 H new ATOM 0 HZ2 LYS A 35 21.845 7.484 -13.337 1.00 43.14 H new ATOM 0 HZ3 LYS A 35 23.338 8.160 -12.890 1.00 43.14 H new ATOM 516 N SER A 36 23.119 3.207 -6.937 1.00 22.02 N ATOM 517 CA SER A 36 23.236 2.856 -5.526 1.00 65.23 C ATOM 518 C SER A 36 22.578 1.508 -5.246 1.00 4.34 C ATOM 519 O SER A 36 21.401 1.306 -5.544 1.00 22.31 O ATOM 520 CB SER A 36 22.599 3.939 -4.654 1.00 53.25 C ATOM 521 OG SER A 36 23.586 4.676 -3.954 1.00 15.32 O ATOM 0 H SER A 36 22.168 3.166 -7.305 1.00 22.02 H new ATOM 0 HA SER A 36 24.296 2.781 -5.282 1.00 65.23 H new ATOM 0 HB2 SER A 36 22.011 4.613 -5.277 1.00 53.25 H new ATOM 0 HB3 SER A 36 21.911 3.480 -3.944 1.00 53.25 H new ATOM 0 HG SER A 36 23.153 5.363 -3.405 1.00 15.32 H new ATOM 527 N ASP A 37 23.347 0.590 -4.670 1.00 10.30 N ATOM 528 CA ASP A 37 22.840 -0.738 -4.347 1.00 71.32 C ATOM 529 C ASP A 37 21.696 -0.654 -3.341 1.00 43.11 C ATOM 530 O ASP A 37 20.793 -1.490 -3.342 1.00 54.11 O ATOM 531 CB ASP A 37 23.963 -1.614 -3.789 1.00 73.45 C ATOM 532 CG ASP A 37 24.531 -1.072 -2.493 1.00 14.12 C ATOM 533 OD1 ASP A 37 24.408 -1.760 -1.457 1.00 42.53 O ATOM 534 OD2 ASP A 37 25.098 0.040 -2.514 1.00 3.04 O ATOM 0 H ASP A 37 24.324 0.742 -4.417 1.00 10.30 H new ATOM 0 HA ASP A 37 22.460 -1.188 -5.264 1.00 71.32 H new ATOM 0 HB2 ASP A 37 23.584 -2.622 -3.623 1.00 73.45 H new ATOM 0 HB3 ASP A 37 24.761 -1.691 -4.528 1.00 73.45 H new ATOM 539 N ARG A 38 21.743 0.360 -2.483 1.00 43.23 N ATOM 540 CA ARG A 38 20.713 0.552 -1.470 1.00 54.43 C ATOM 541 C ARG A 38 19.499 1.267 -2.058 1.00 2.21 C ATOM 542 O ARG A 38 18.416 1.258 -1.472 1.00 61.11 O ATOM 543 CB ARG A 38 21.269 1.354 -0.292 1.00 32.21 C ATOM 544 CG ARG A 38 22.522 0.749 0.319 1.00 62.43 C ATOM 545 CD ARG A 38 22.260 -0.649 0.859 1.00 41.42 C ATOM 546 NE ARG A 38 23.360 -1.129 1.691 1.00 51.01 N ATOM 547 CZ ARG A 38 23.341 -2.291 2.334 1.00 25.11 C ATOM 548 NH1 ARG A 38 22.286 -3.087 2.241 1.00 74.51 N ATOM 549 NH2 ARG A 38 24.381 -2.659 3.072 1.00 1.21 N ATOM 0 H ARG A 38 22.484 1.061 -2.470 1.00 43.23 H new ATOM 0 HA ARG A 38 20.399 -0.430 -1.116 1.00 54.43 H new ATOM 0 HB2 ARG A 38 21.491 2.368 -0.626 1.00 32.21 H new ATOM 0 HB3 ARG A 38 20.501 1.433 0.478 1.00 32.21 H new ATOM 0 HG2 ARG A 38 23.311 0.708 -0.432 1.00 62.43 H new ATOM 0 HG3 ARG A 38 22.881 1.390 1.124 1.00 62.43 H new ATOM 0 HD2 ARG A 38 21.339 -0.646 1.442 1.00 41.42 H new ATOM 0 HD3 ARG A 38 22.108 -1.336 0.027 1.00 41.42 H new ATOM 0 HE ARG A 38 24.188 -0.540 1.783 1.00 51.01 H new ATOM 0 HH11 ARG A 38 21.485 -2.808 1.674 1.00 74.51 H new ATOM 0 HH12 ARG A 38 22.275 -3.979 2.736 1.00 74.51 H new ATOM 0 HH21 ARG A 38 25.195 -2.049 3.146 1.00 1.21 H new ATOM 0 HH22 ARG A 38 24.366 -3.551 3.566 1.00 1.21 H new ATOM 563 N HIS A 39 19.689 1.887 -3.219 1.00 35.43 N ATOM 564 CA HIS A 39 18.610 2.607 -3.886 1.00 34.41 C ATOM 565 C HIS A 39 17.371 1.726 -4.021 1.00 61.01 C ATOM 566 O HIS A 39 17.455 0.501 -3.933 1.00 23.42 O ATOM 567 CB HIS A 39 19.063 3.084 -5.266 1.00 25.22 C ATOM 568 CG HIS A 39 18.501 4.417 -5.653 1.00 65.13 C ATOM 569 ND1 HIS A 39 17.261 4.769 -6.064 1.00 12.21 N flip ATOM 570 CD2 HIS A 39 19.245 5.578 -5.645 1.00 52.11 C flip ATOM 571 CE1 HIS A 39 17.277 6.123 -6.293 1.00 2.40 C flip ATOM 572 NE2 HIS A 39 18.485 6.587 -6.032 1.00 34.02 N flip ATOM 0 H HIS A 39 20.579 1.905 -3.717 1.00 35.43 H new ATOM 0 HA HIS A 39 18.354 3.474 -3.276 1.00 34.41 H new ATOM 0 HB2 HIS A 39 20.151 3.139 -5.283 1.00 25.22 H new ATOM 0 HB3 HIS A 39 18.769 2.345 -6.011 1.00 25.22 H new ATOM 0 HD1 HIS A 39 16.463 4.145 -6.182 1.00 12.21 H new ATOM 0 HD2 HIS A 39 20.286 5.651 -5.366 1.00 52.11 H new ATOM 0 HE1 HIS A 39 16.438 6.712 -6.632 1.00 2.40 H new ATOM 580 N HIS A 40 16.222 2.358 -4.235 1.00 14.51 N ATOM 581 CA HIS A 40 14.965 1.632 -4.382 1.00 2.21 C ATOM 582 C HIS A 40 14.515 1.615 -5.840 1.00 20.04 C ATOM 583 O HIS A 40 14.884 2.489 -6.625 1.00 13.35 O ATOM 584 CB HIS A 40 13.881 2.264 -3.509 1.00 1.34 C ATOM 585 CG HIS A 40 13.319 3.532 -4.075 1.00 23.02 C ATOM 586 ND1 HIS A 40 13.932 4.591 -4.653 1.00 51.25 N flip ATOM 587 CD2 HIS A 40 11.971 3.820 -4.082 1.00 43.13 C flip ATOM 588 CE1 HIS A 40 12.953 5.490 -4.998 1.00 35.02 C flip ATOM 589 NE2 HIS A 40 11.779 5.001 -4.643 1.00 0.24 N flip ATOM 0 H HIS A 40 16.135 3.371 -4.311 1.00 14.51 H new ATOM 0 HA HIS A 40 15.128 0.604 -4.058 1.00 2.21 H new ATOM 0 HB2 HIS A 40 13.072 1.547 -3.373 1.00 1.34 H new ATOM 0 HB3 HIS A 40 14.295 2.469 -2.522 1.00 1.34 H new ATOM 0 HD2 HIS A 40 11.194 3.181 -3.690 1.00 43.13 H new ATOM 0 HE1 HIS A 40 13.117 6.442 -5.481 1.00 35.02 H new ATOM 0 HE2 HIS A 40 10.877 5.457 -4.779 1.00 0.24 H new ATOM 597 N CYS A 41 13.717 0.614 -6.196 1.00 13.15 N ATOM 598 CA CYS A 41 13.217 0.482 -7.559 1.00 31.44 C ATOM 599 C CYS A 41 11.696 0.358 -7.571 1.00 30.04 C ATOM 600 O CYS A 41 11.069 0.193 -6.525 1.00 30.42 O ATOM 601 CB CYS A 41 13.844 -0.738 -8.238 1.00 0.43 C ATOM 602 SG CYS A 41 12.763 -2.203 -8.279 1.00 62.44 S ATOM 0 H CYS A 41 13.403 -0.118 -5.559 1.00 13.15 H new ATOM 0 HA CYS A 41 13.495 1.380 -8.110 1.00 31.44 H new ATOM 0 HB2 CYS A 41 14.116 -0.472 -9.259 1.00 0.43 H new ATOM 0 HB3 CYS A 41 14.767 -0.995 -7.719 1.00 0.43 H new ATOM 607 N GLU A 42 11.111 0.439 -8.761 1.00 55.24 N ATOM 608 CA GLU A 42 9.663 0.337 -8.909 1.00 4.01 C ATOM 609 C GLU A 42 9.296 -0.700 -9.966 1.00 63.33 C ATOM 610 O GLU A 42 9.960 -0.813 -10.997 1.00 73.23 O ATOM 611 CB GLU A 42 9.069 1.696 -9.284 1.00 45.33 C ATOM 612 CG GLU A 42 9.217 2.746 -8.196 1.00 53.30 C ATOM 613 CD GLU A 42 8.061 3.728 -8.173 1.00 4.23 C ATOM 614 OE1 GLU A 42 7.501 3.958 -7.080 1.00 42.33 O ATOM 615 OE2 GLU A 42 7.717 4.266 -9.246 1.00 3.13 O ATOM 0 H GLU A 42 11.616 0.575 -9.637 1.00 55.24 H new ATOM 0 HA GLU A 42 9.248 0.019 -7.953 1.00 4.01 H new ATOM 0 HB2 GLU A 42 9.552 2.056 -10.193 1.00 45.33 H new ATOM 0 HB3 GLU A 42 8.011 1.570 -9.514 1.00 45.33 H new ATOM 0 HG2 GLU A 42 9.289 2.252 -7.227 1.00 53.30 H new ATOM 0 HG3 GLU A 42 10.149 3.291 -8.346 1.00 53.30 H new ATOM 622 N TYR A 43 8.236 -1.456 -9.702 1.00 50.52 N ATOM 623 CA TYR A 43 7.782 -2.486 -10.629 1.00 14.25 C ATOM 624 C TYR A 43 6.268 -2.425 -10.811 1.00 21.42 C ATOM 625 O TYR A 43 5.511 -2.509 -9.843 1.00 43.33 O ATOM 626 CB TYR A 43 8.191 -3.871 -10.125 1.00 0.33 C ATOM 627 CG TYR A 43 7.542 -5.007 -10.882 1.00 51.02 C ATOM 628 CD1 TYR A 43 8.142 -5.545 -12.014 1.00 54.14 C ATOM 629 CD2 TYR A 43 6.329 -5.542 -10.467 1.00 11.14 C ATOM 630 CE1 TYR A 43 7.552 -6.583 -12.710 1.00 40.42 C ATOM 631 CE2 TYR A 43 5.733 -6.580 -11.155 1.00 71.53 C ATOM 632 CZ TYR A 43 6.348 -7.097 -12.276 1.00 61.25 C ATOM 633 OH TYR A 43 5.757 -8.131 -12.966 1.00 52.11 O ATOM 0 H TYR A 43 7.675 -1.375 -8.854 1.00 50.52 H new ATOM 0 HA TYR A 43 8.254 -2.304 -11.595 1.00 14.25 H new ATOM 0 HB2 TYR A 43 9.274 -3.969 -10.197 1.00 0.33 H new ATOM 0 HB3 TYR A 43 7.933 -3.955 -9.069 1.00 0.33 H new ATOM 0 HD1 TYR A 43 9.085 -5.145 -12.356 1.00 54.14 H new ATOM 0 HD2 TYR A 43 5.844 -5.139 -9.591 1.00 11.14 H new ATOM 0 HE1 TYR A 43 8.031 -6.989 -13.589 1.00 40.42 H new ATOM 0 HE2 TYR A 43 4.790 -6.985 -10.817 1.00 71.53 H new ATOM 0 HH TYR A 43 4.915 -8.377 -12.529 1.00 52.11 H new ATOM 643 N ASP A 44 5.835 -2.281 -12.058 1.00 55.21 N ATOM 644 CA ASP A 44 4.412 -2.211 -12.370 1.00 14.14 C ATOM 645 C ASP A 44 3.818 -3.609 -12.516 1.00 0.45 C ATOM 646 O ASP A 44 3.944 -4.240 -13.564 1.00 44.01 O ATOM 647 CB ASP A 44 4.188 -1.412 -13.654 1.00 54.42 C ATOM 648 CG ASP A 44 4.544 0.053 -13.494 1.00 14.30 C ATOM 649 OD1 ASP A 44 4.979 0.671 -14.489 1.00 32.23 O ATOM 650 OD2 ASP A 44 4.386 0.583 -12.374 1.00 61.32 O ATOM 0 H ASP A 44 6.449 -2.210 -12.870 1.00 55.21 H new ATOM 0 HA ASP A 44 3.909 -1.706 -11.545 1.00 14.14 H new ATOM 0 HB2 ASP A 44 4.787 -1.843 -14.456 1.00 54.42 H new ATOM 0 HB3 ASP A 44 3.144 -1.498 -13.955 1.00 54.42 H new ATOM 655 N GLU A 45 3.172 -4.085 -11.456 1.00 73.21 N ATOM 656 CA GLU A 45 2.561 -5.409 -11.467 1.00 33.22 C ATOM 657 C GLU A 45 1.372 -5.452 -12.423 1.00 32.15 C ATOM 658 O GLU A 45 1.005 -6.514 -12.928 1.00 43.50 O ATOM 659 CB GLU A 45 2.110 -5.799 -10.057 1.00 43.23 C ATOM 660 CG GLU A 45 3.223 -5.739 -9.025 1.00 22.35 C ATOM 661 CD GLU A 45 2.698 -5.595 -7.609 1.00 45.32 C ATOM 662 OE1 GLU A 45 1.474 -5.408 -7.447 1.00 42.13 O ATOM 663 OE2 GLU A 45 3.511 -5.668 -6.664 1.00 42.11 O ATOM 0 H GLU A 45 3.058 -3.574 -10.580 1.00 73.21 H new ATOM 0 HA GLU A 45 3.309 -6.123 -11.812 1.00 33.22 H new ATOM 0 HB2 GLU A 45 1.302 -5.137 -9.747 1.00 43.23 H new ATOM 0 HB3 GLU A 45 1.702 -6.810 -10.081 1.00 43.23 H new ATOM 0 HG2 GLU A 45 3.827 -6.644 -9.094 1.00 22.35 H new ATOM 0 HG3 GLU A 45 3.880 -4.899 -9.252 1.00 22.35 H new ATOM 670 N HIS A 46 0.773 -4.290 -12.665 1.00 71.52 N ATOM 671 CA HIS A 46 -0.375 -4.194 -13.560 1.00 61.42 C ATOM 672 C HIS A 46 0.075 -4.143 -15.017 1.00 60.21 C ATOM 673 O HIS A 46 -0.635 -4.601 -15.913 1.00 41.02 O ATOM 674 CB HIS A 46 -1.206 -2.955 -13.227 1.00 43.20 C ATOM 675 CG HIS A 46 -0.560 -1.670 -13.646 1.00 63.34 C ATOM 676 ND1 HIS A 46 0.687 -1.193 -13.424 1.00 22.23 N flip ATOM 677 CD2 HIS A 46 -1.212 -0.706 -14.386 1.00 42.44 C flip ATOM 678 CE1 HIS A 46 0.765 0.038 -14.028 1.00 4.11 C flip ATOM 679 NE2 HIS A 46 -0.394 0.308 -14.602 1.00 43.15 N flip ATOM 0 H HIS A 46 1.063 -3.403 -12.254 1.00 71.52 H new ATOM 0 HA HIS A 46 -0.990 -5.083 -13.419 1.00 61.42 H new ATOM 0 HB2 HIS A 46 -2.178 -3.039 -13.713 1.00 43.20 H new ATOM 0 HB3 HIS A 46 -1.388 -2.927 -12.153 1.00 43.20 H new ATOM 0 HD2 HIS A 46 -2.232 -0.770 -14.734 1.00 42.44 H new ATOM 0 HE1 HIS A 46 1.633 0.681 -14.033 1.00 4.11 H new ATOM 0 HE2 HIS A 46 -0.619 1.155 -15.123 1.00 43.15 H new ATOM 687 N HIS A 47 1.258 -3.583 -15.247 1.00 3.22 N ATOM 688 CA HIS A 47 1.803 -3.472 -16.595 1.00 52.34 C ATOM 689 C HIS A 47 2.815 -4.581 -16.866 1.00 12.12 C ATOM 690 O HIS A 47 3.339 -4.702 -17.974 1.00 14.25 O ATOM 691 CB HIS A 47 2.461 -2.106 -16.791 1.00 42.35 C ATOM 692 CG HIS A 47 1.509 -1.041 -17.244 1.00 23.45 C ATOM 693 ND1 HIS A 47 0.149 -1.242 -17.346 1.00 31.25 N ATOM 694 CD2 HIS A 47 1.728 0.240 -17.620 1.00 42.20 C ATOM 695 CE1 HIS A 47 -0.428 -0.131 -17.767 1.00 4.21 C ATOM 696 NE2 HIS A 47 0.509 0.784 -17.941 1.00 12.45 N ATOM 0 H HIS A 47 1.858 -3.199 -14.517 1.00 3.22 H new ATOM 0 HA HIS A 47 0.980 -3.575 -17.302 1.00 52.34 H new ATOM 0 HB2 HIS A 47 2.921 -1.795 -15.853 1.00 42.35 H new ATOM 0 HB3 HIS A 47 3.263 -2.200 -17.523 1.00 42.35 H new ATOM 0 HD2 HIS A 47 2.684 0.741 -17.660 1.00 42.20 H new ATOM 0 HE1 HIS A 47 -1.485 0.006 -17.940 1.00 4.21 H new ATOM 0 HE2 HIS A 47 0.352 1.739 -18.262 1.00 12.45 H new ATOM 704 N LYS A 48 3.087 -5.389 -15.846 1.00 55.34 N ATOM 705 CA LYS A 48 4.035 -6.489 -15.973 1.00 2.41 C ATOM 706 C LYS A 48 5.382 -5.989 -16.485 1.00 4.01 C ATOM 707 O LYS A 48 5.983 -6.595 -17.372 1.00 63.12 O ATOM 708 CB LYS A 48 3.484 -7.559 -16.918 1.00 13.15 C ATOM 709 CG LYS A 48 1.976 -7.721 -16.839 1.00 34.25 C ATOM 710 CD LYS A 48 1.534 -8.163 -15.453 1.00 61.24 C ATOM 711 CE LYS A 48 0.053 -7.899 -15.230 1.00 1.13 C ATOM 712 NZ LYS A 48 -0.781 -8.441 -16.338 1.00 43.12 N ATOM 0 H LYS A 48 2.664 -5.302 -14.922 1.00 55.34 H new ATOM 0 HA LYS A 48 4.180 -6.926 -14.985 1.00 2.41 H new ATOM 0 HB2 LYS A 48 3.761 -7.306 -17.941 1.00 13.15 H new ATOM 0 HB3 LYS A 48 3.956 -8.514 -16.687 1.00 13.15 H new ATOM 0 HG2 LYS A 48 1.494 -6.777 -17.092 1.00 34.25 H new ATOM 0 HG3 LYS A 48 1.649 -8.453 -17.577 1.00 34.25 H new ATOM 0 HD2 LYS A 48 1.738 -9.226 -15.327 1.00 61.24 H new ATOM 0 HD3 LYS A 48 2.117 -7.635 -14.698 1.00 61.24 H new ATOM 0 HE2 LYS A 48 -0.258 -8.350 -14.288 1.00 1.13 H new ATOM 0 HE3 LYS A 48 -0.115 -6.826 -15.141 1.00 1.13 H new ATOM 0 HZ1 LYS A 48 -1.781 -8.441 -16.052 1.00 43.12 H new ATOM 0 HZ2 LYS A 48 -0.663 -7.848 -17.184 1.00 43.12 H new ATOM 0 HZ3 LYS A 48 -0.483 -9.414 -16.553 1.00 43.12 H new ATOM 726 N ARG A 49 5.852 -4.882 -15.919 1.00 54.43 N ATOM 727 CA ARG A 49 7.128 -4.301 -16.319 1.00 20.42 C ATOM 728 C ARG A 49 7.952 -3.906 -15.097 1.00 14.43 C ATOM 729 O ARG A 49 7.404 -3.612 -14.034 1.00 74.41 O ATOM 730 CB ARG A 49 6.900 -3.080 -17.211 1.00 42.20 C ATOM 731 CG ARG A 49 5.980 -3.350 -18.390 1.00 13.11 C ATOM 732 CD ARG A 49 6.455 -2.632 -19.644 1.00 32.15 C ATOM 733 NE ARG A 49 6.125 -3.374 -20.857 1.00 64.44 N ATOM 734 CZ ARG A 49 6.369 -2.924 -22.083 1.00 54.11 C ATOM 735 NH1 ARG A 49 6.941 -1.740 -22.257 1.00 32.54 N ATOM 736 NH2 ARG A 49 6.040 -3.658 -23.138 1.00 52.15 N ATOM 0 H ARG A 49 5.368 -4.369 -15.182 1.00 54.43 H new ATOM 0 HA ARG A 49 7.681 -5.054 -16.881 1.00 20.42 H new ATOM 0 HB2 ARG A 49 6.479 -2.275 -16.609 1.00 42.20 H new ATOM 0 HB3 ARG A 49 7.862 -2.729 -17.585 1.00 42.20 H new ATOM 0 HG2 ARG A 49 5.934 -4.423 -18.579 1.00 13.11 H new ATOM 0 HG3 ARG A 49 4.968 -3.026 -18.145 1.00 13.11 H new ATOM 0 HD2 ARG A 49 6.000 -1.642 -19.689 1.00 32.15 H new ATOM 0 HD3 ARG A 49 7.534 -2.485 -19.591 1.00 32.15 H new ATOM 0 HE ARG A 49 5.683 -4.288 -20.758 1.00 64.44 H new ATOM 0 HH11 ARG A 49 7.195 -1.172 -21.448 1.00 32.54 H new ATOM 0 HH12 ARG A 49 7.127 -1.397 -23.199 1.00 32.54 H new ATOM 0 HH21 ARG A 49 5.599 -4.569 -23.008 1.00 52.15 H new ATOM 0 HH22 ARG A 49 6.228 -3.312 -24.079 1.00 52.15 H new ATOM 750 N VAL A 50 9.271 -3.900 -15.255 1.00 64.24 N ATOM 751 CA VAL A 50 10.171 -3.540 -14.166 1.00 31.11 C ATOM 752 C VAL A 50 10.844 -2.198 -14.429 1.00 55.44 C ATOM 753 O VAL A 50 11.232 -1.897 -15.558 1.00 62.54 O ATOM 754 CB VAL A 50 11.256 -4.613 -13.956 1.00 32.11 C ATOM 755 CG1 VAL A 50 11.687 -4.658 -12.498 1.00 20.51 C ATOM 756 CG2 VAL A 50 10.754 -5.974 -14.415 1.00 25.02 C ATOM 0 H VAL A 50 9.741 -4.141 -16.128 1.00 64.24 H new ATOM 0 HA VAL A 50 9.563 -3.467 -13.265 1.00 31.11 H new ATOM 0 HB VAL A 50 12.125 -4.350 -14.559 1.00 32.11 H new ATOM 0 HG11 VAL A 50 12.454 -5.422 -12.369 1.00 20.51 H new ATOM 0 HG12 VAL A 50 12.089 -3.687 -12.207 1.00 20.51 H new ATOM 0 HG13 VAL A 50 10.828 -4.897 -11.872 1.00 20.51 H new ATOM 0 HG21 VAL A 50 11.533 -6.720 -14.260 1.00 25.02 H new ATOM 0 HG22 VAL A 50 9.869 -6.248 -13.841 1.00 25.02 H new ATOM 0 HG23 VAL A 50 10.500 -5.930 -15.474 1.00 25.02 H new ATOM 766 N ASP A 51 10.978 -1.394 -13.380 1.00 41.35 N ATOM 767 CA ASP A 51 11.606 -0.083 -13.498 1.00 13.44 C ATOM 768 C ASP A 51 12.639 0.126 -12.395 1.00 32.24 C ATOM 769 O ASP A 51 12.461 -0.337 -11.267 1.00 63.25 O ATOM 770 CB ASP A 51 10.548 1.020 -13.437 1.00 54.23 C ATOM 771 CG ASP A 51 9.391 0.765 -14.384 1.00 44.53 C ATOM 772 OD1 ASP A 51 9.301 1.468 -15.413 1.00 60.43 O ATOM 773 OD2 ASP A 51 8.577 -0.137 -14.097 1.00 3.42 O ATOM 0 H ASP A 51 10.660 -1.627 -12.439 1.00 41.35 H new ATOM 0 HA ASP A 51 12.114 -0.036 -14.461 1.00 13.44 H new ATOM 0 HB2 ASP A 51 10.169 1.100 -12.418 1.00 54.23 H new ATOM 0 HB3 ASP A 51 11.010 1.977 -13.681 1.00 54.23 H new ATOM 778 N CYS A 52 13.719 0.825 -12.727 1.00 60.52 N ATOM 779 CA CYS A 52 14.782 1.093 -11.766 1.00 41.55 C ATOM 780 C CYS A 52 14.981 2.595 -11.582 1.00 4.10 C ATOM 781 O CYS A 52 14.142 3.397 -11.990 1.00 35.23 O ATOM 782 CB CYS A 52 16.090 0.447 -12.227 1.00 50.02 C ATOM 783 SG CYS A 52 16.288 -1.286 -11.703 1.00 74.42 S ATOM 0 H CYS A 52 13.881 1.216 -13.655 1.00 60.52 H new ATOM 0 HA CYS A 52 14.490 0.662 -10.808 1.00 41.55 H new ATOM 0 HB2 CYS A 52 16.143 0.495 -13.315 1.00 50.02 H new ATOM 0 HB3 CYS A 52 16.926 1.030 -11.841 1.00 50.02 H new ATOM 788 N GLN A 53 16.099 2.967 -10.965 1.00 73.33 N ATOM 789 CA GLN A 53 16.408 4.372 -10.727 1.00 32.53 C ATOM 790 C GLN A 53 16.613 5.115 -12.042 1.00 73.04 C ATOM 791 O GLN A 53 17.620 4.925 -12.725 1.00 50.43 O ATOM 792 CB GLN A 53 17.658 4.499 -9.855 1.00 2.42 C ATOM 793 CG GLN A 53 18.124 5.934 -9.665 1.00 54.14 C ATOM 794 CD GLN A 53 18.897 6.459 -10.859 1.00 1.22 C ATOM 795 OE1 GLN A 53 20.050 5.858 -11.128 1.00 63.14 O flip ATOM 796 NE2 GLN A 53 18.463 7.395 -11.531 1.00 41.23 N flip ATOM 0 H GLN A 53 16.805 2.315 -10.621 1.00 73.33 H new ATOM 0 HA GLN A 53 15.562 4.821 -10.206 1.00 32.53 H new ATOM 0 HB2 GLN A 53 17.456 4.059 -8.878 1.00 2.42 H new ATOM 0 HB3 GLN A 53 18.465 3.920 -10.305 1.00 2.42 H new ATOM 0 HG2 GLN A 53 17.259 6.573 -9.488 1.00 54.14 H new ATOM 0 HG3 GLN A 53 18.752 5.994 -8.776 1.00 54.14 H new ATOM 0 HE21 GLN A 53 17.572 7.827 -11.288 1.00 41.23 H new ATOM 0 HE22 GLN A 53 18.995 7.738 -12.331 1.00 41.23 H new ATOM 805 N THR A 54 15.651 5.962 -12.394 1.00 15.52 N ATOM 806 CA THR A 54 15.724 6.733 -13.628 1.00 44.44 C ATOM 807 C THR A 54 15.562 8.224 -13.356 1.00 41.51 C ATOM 808 O THR A 54 14.915 8.637 -12.394 1.00 13.43 O ATOM 809 CB THR A 54 14.647 6.287 -14.635 1.00 24.20 C ATOM 810 OG1 THR A 54 14.261 7.391 -15.461 1.00 71.31 O ATOM 811 CG2 THR A 54 13.427 5.736 -13.913 1.00 21.32 C ATOM 0 H THR A 54 14.811 6.131 -11.841 1.00 15.52 H new ATOM 0 HA THR A 54 16.709 6.549 -14.056 1.00 44.44 H new ATOM 0 HB THR A 54 15.068 5.498 -15.258 1.00 24.20 H new ATOM 0 HG1 THR A 54 13.577 7.099 -16.099 1.00 71.31 H new ATOM 0 HG21 THR A 54 12.680 5.427 -14.644 1.00 21.32 H new ATOM 0 HG22 THR A 54 13.719 4.877 -13.308 1.00 21.32 H new ATOM 0 HG23 THR A 54 13.006 6.508 -13.268 1.00 21.32 H new ATOM 819 N PRO A 55 16.162 9.054 -14.223 1.00 23.14 N ATOM 820 CA PRO A 55 16.097 10.513 -14.096 1.00 62.15 C ATOM 821 C PRO A 55 14.704 11.058 -14.389 1.00 15.42 C ATOM 822 O PRO A 55 14.081 10.696 -15.387 1.00 33.22 O ATOM 823 CB PRO A 55 17.095 11.005 -15.148 1.00 22.32 C ATOM 824 CG PRO A 55 17.153 9.910 -16.157 1.00 14.31 C ATOM 825 CD PRO A 55 16.950 8.631 -15.392 1.00 44.25 C ATOM 0 HA PRO A 55 16.325 10.845 -13.083 1.00 62.15 H new ATOM 0 HB2 PRO A 55 16.766 11.941 -15.599 1.00 22.32 H new ATOM 0 HB3 PRO A 55 18.075 11.190 -14.708 1.00 22.32 H new ATOM 0 HG2 PRO A 55 16.381 10.037 -16.916 1.00 14.31 H new ATOM 0 HG3 PRO A 55 18.112 9.907 -16.675 1.00 14.31 H new ATOM 0 HD2 PRO A 55 16.419 7.887 -15.986 1.00 44.25 H new ATOM 0 HD3 PRO A 55 17.899 8.185 -15.096 1.00 44.25 H new ATOM 833 N VAL A 56 14.219 11.932 -13.512 1.00 42.41 N ATOM 834 CA VAL A 56 12.899 12.529 -13.677 1.00 43.32 C ATOM 835 C VAL A 56 12.883 13.972 -13.185 1.00 1.10 C ATOM 836 O VAL A 56 13.823 14.427 -12.533 1.00 71.01 O ATOM 837 CB VAL A 56 11.823 11.728 -12.921 1.00 55.42 C ATOM 838 CG1 VAL A 56 11.951 11.945 -11.421 1.00 70.50 C ATOM 839 CG2 VAL A 56 10.433 12.114 -13.407 1.00 24.03 C ATOM 0 H VAL A 56 14.721 12.242 -12.680 1.00 42.41 H new ATOM 0 HA VAL A 56 12.674 12.510 -14.743 1.00 43.32 H new ATOM 0 HB VAL A 56 11.974 10.668 -13.125 1.00 55.42 H new ATOM 0 HG11 VAL A 56 11.182 11.371 -10.903 1.00 70.50 H new ATOM 0 HG12 VAL A 56 12.935 11.616 -11.088 1.00 70.50 H new ATOM 0 HG13 VAL A 56 11.827 13.004 -11.195 1.00 70.50 H new ATOM 0 HG21 VAL A 56 9.684 11.539 -12.862 1.00 24.03 H new ATOM 0 HG22 VAL A 56 10.270 13.178 -13.234 1.00 24.03 H new ATOM 0 HG23 VAL A 56 10.348 11.902 -14.473 1.00 24.03 H new TER 849 VAL A 56