USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 440 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 47 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0667) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.0456 (180deg=-0.27) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -0.0669 (180deg=-0.407) USER MOD Single : A 16 SER OG : rot -51:sc= 0.178 USER MOD Single : A 17 LYS NZ :NH3+ 150:sc=-0.00419 (180deg=-0.961) USER MOD Single : A 20 GLN : amide:sc= -0.0405 X(o=-0.041,f=-0.35) USER MOD Single : A 25 ASN : amide:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0523) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.129 K(o=-0.13,f=-1.8!) USER MOD Single : A 44 SER OG : rot 96:sc= 0.457 USER MOD Single : A 45 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.108) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 2 4.163 -0.506 -1.824 1.00 41.02 N ATOM 19 CA ALA A 2 5.541 -0.972 -1.919 1.00 50.24 C ATOM 20 C ALA A 2 6.524 0.163 -1.653 1.00 12.33 C ATOM 21 O ALA A 2 7.183 0.654 -2.568 1.00 4.22 O ATOM 22 CB ALA A 2 5.798 -1.584 -3.288 1.00 73.14 C ATOM 0 HA ALA A 2 5.693 -1.736 -1.157 1.00 50.24 H new ATOM 0 HB1 ALA A 2 6.831 -1.928 -3.345 1.00 73.14 H new ATOM 0 HB2 ALA A 2 5.126 -2.428 -3.441 1.00 73.14 H new ATOM 0 HB3 ALA A 2 5.622 -0.835 -4.060 1.00 73.14 H new ATOM 28 N GLY A 3 6.616 0.576 -0.392 1.00 40.52 N ATOM 29 CA GLY A 3 7.520 1.652 -0.028 1.00 63.43 C ATOM 30 C GLY A 3 8.966 1.325 -0.344 1.00 24.30 C ATOM 31 O GLY A 3 9.801 2.222 -0.464 1.00 62.35 O ATOM 0 H GLY A 3 6.081 0.185 0.383 1.00 40.52 H new ATOM 0 HA2 GLY A 3 7.232 2.560 -0.558 1.00 63.43 H new ATOM 0 HA3 GLY A 3 7.422 1.860 1.037 1.00 63.43 H new ATOM 35 N PHE A 4 9.265 0.037 -0.477 1.00 32.42 N ATOM 36 CA PHE A 4 10.621 -0.407 -0.778 1.00 0.13 C ATOM 37 C PHE A 4 11.168 0.312 -2.008 1.00 21.15 C ATOM 38 O PHE A 4 12.182 1.008 -1.934 1.00 73.15 O ATOM 39 CB PHE A 4 10.647 -1.920 -1.004 1.00 3.04 C ATOM 40 CG PHE A 4 11.960 -2.425 -1.531 1.00 1.35 C ATOM 41 CD1 PHE A 4 12.197 -2.486 -2.894 1.00 75.44 C ATOM 42 CD2 PHE A 4 12.958 -2.837 -0.662 1.00 51.01 C ATOM 43 CE1 PHE A 4 13.403 -2.951 -3.382 1.00 24.32 C ATOM 44 CE2 PHE A 4 14.167 -3.302 -1.144 1.00 20.43 C ATOM 45 CZ PHE A 4 14.390 -3.359 -2.505 1.00 43.54 C ATOM 0 H PHE A 4 8.586 -0.718 -0.381 1.00 32.42 H new ATOM 0 HA PHE A 4 11.254 -0.163 0.075 1.00 0.13 H new ATOM 0 HB2 PHE A 4 10.424 -2.424 -0.063 1.00 3.04 H new ATOM 0 HB3 PHE A 4 9.856 -2.188 -1.704 1.00 3.04 H new ATOM 0 HD1 PHE A 4 11.430 -2.166 -3.584 1.00 75.44 H new ATOM 0 HD2 PHE A 4 12.789 -2.794 0.404 1.00 51.01 H new ATOM 0 HE1 PHE A 4 13.574 -2.996 -4.447 1.00 24.32 H new ATOM 0 HE2 PHE A 4 14.937 -3.620 -0.456 1.00 20.43 H new ATOM 0 HZ PHE A 4 15.334 -3.722 -2.884 1.00 43.54 H new ATOM 55 N LEU A 5 10.491 0.138 -3.137 1.00 15.01 N ATOM 56 CA LEU A 5 10.908 0.769 -4.384 1.00 53.12 C ATOM 57 C LEU A 5 11.046 2.278 -4.211 1.00 41.23 C ATOM 58 O LEU A 5 11.809 2.929 -4.926 1.00 22.24 O ATOM 59 CB LEU A 5 9.902 0.462 -5.495 1.00 63.34 C ATOM 60 CG LEU A 5 9.993 -0.933 -6.115 1.00 72.24 C ATOM 61 CD1 LEU A 5 8.612 -1.561 -6.221 1.00 33.11 C ATOM 62 CD2 LEU A 5 10.656 -0.867 -7.483 1.00 44.22 C ATOM 0 H LEU A 5 9.651 -0.435 -3.215 1.00 15.01 H new ATOM 0 HA LEU A 5 11.881 0.363 -4.660 1.00 53.12 H new ATOM 0 HB2 LEU A 5 8.897 0.595 -5.095 1.00 63.34 H new ATOM 0 HB3 LEU A 5 10.030 1.199 -6.288 1.00 63.34 H new ATOM 0 HG LEU A 5 10.606 -1.558 -5.466 1.00 72.24 H new ATOM 0 HD11 LEU A 5 8.697 -2.553 -6.664 1.00 33.11 H new ATOM 0 HD12 LEU A 5 8.173 -1.644 -5.227 1.00 33.11 H new ATOM 0 HD13 LEU A 5 7.975 -0.937 -6.848 1.00 33.11 H new ATOM 0 HD21 LEU A 5 10.712 -1.869 -7.909 1.00 44.22 H new ATOM 0 HD22 LEU A 5 10.070 -0.225 -8.141 1.00 44.22 H new ATOM 0 HD23 LEU A 5 11.662 -0.459 -7.381 1.00 44.22 H new ATOM 74 N LYS A 6 10.304 2.830 -3.257 1.00 24.44 N ATOM 75 CA LYS A 6 10.346 4.262 -2.986 1.00 31.31 C ATOM 76 C LYS A 6 11.615 4.635 -2.227 1.00 43.52 C ATOM 77 O LYS A 6 12.365 5.517 -2.648 1.00 20.24 O ATOM 78 CB LYS A 6 9.115 4.685 -2.182 1.00 12.44 C ATOM 79 CG LYS A 6 8.672 6.112 -2.454 1.00 52.52 C ATOM 80 CD LYS A 6 7.802 6.651 -1.331 1.00 31.44 C ATOM 81 CE LYS A 6 7.203 8.002 -1.688 1.00 11.21 C ATOM 82 NZ LYS A 6 6.248 7.902 -2.827 1.00 4.45 N ATOM 0 H LYS A 6 9.666 2.307 -2.658 1.00 24.44 H new ATOM 0 HA LYS A 6 10.347 4.788 -3.941 1.00 31.31 H new ATOM 0 HB2 LYS A 6 8.292 4.008 -2.411 1.00 12.44 H new ATOM 0 HB3 LYS A 6 9.331 4.577 -1.119 1.00 12.44 H new ATOM 0 HG2 LYS A 6 9.548 6.749 -2.574 1.00 52.52 H new ATOM 0 HG3 LYS A 6 8.120 6.149 -3.393 1.00 52.52 H new ATOM 0 HD2 LYS A 6 7.002 5.942 -1.117 1.00 31.44 H new ATOM 0 HD3 LYS A 6 8.396 6.744 -0.422 1.00 31.44 H new ATOM 0 HE2 LYS A 6 6.690 8.413 -0.819 1.00 11.21 H new ATOM 0 HE3 LYS A 6 8.002 8.697 -1.944 1.00 11.21 H new ATOM 0 HZ1 LYS A 6 5.654 8.755 -2.858 1.00 4.45 H new ATOM 0 HZ2 LYS A 6 6.778 7.817 -3.718 1.00 4.45 H new ATOM 0 HZ3 LYS A 6 5.645 7.064 -2.702 1.00 4.45 H new ATOM 96 N VAL A 7 11.851 3.959 -1.108 1.00 23.43 N ATOM 97 CA VAL A 7 13.031 4.218 -0.292 1.00 5.01 C ATOM 98 C VAL A 7 14.310 3.885 -1.053 1.00 53.42 C ATOM 99 O VAL A 7 15.378 4.422 -0.759 1.00 51.22 O ATOM 100 CB VAL A 7 13.000 3.405 1.016 1.00 74.11 C ATOM 101 CG1 VAL A 7 11.858 3.871 1.907 1.00 71.44 C ATOM 102 CG2 VAL A 7 12.880 1.918 0.716 1.00 43.43 C ATOM 0 H VAL A 7 11.240 3.227 -0.745 1.00 23.43 H new ATOM 0 HA VAL A 7 13.021 5.281 -0.051 1.00 5.01 H new ATOM 0 HB VAL A 7 13.936 3.571 1.549 1.00 74.11 H new ATOM 0 HG11 VAL A 7 11.852 3.286 2.826 1.00 71.44 H new ATOM 0 HG12 VAL A 7 11.992 4.925 2.149 1.00 71.44 H new ATOM 0 HG13 VAL A 7 10.911 3.737 1.385 1.00 71.44 H new ATOM 0 HG21 VAL A 7 12.860 1.359 1.651 1.00 43.43 H new ATOM 0 HG22 VAL A 7 11.960 1.732 0.162 1.00 43.43 H new ATOM 0 HG23 VAL A 7 13.734 1.597 0.120 1.00 43.43 H new ATOM 112 N VAL A 8 14.193 2.996 -2.034 1.00 43.24 N ATOM 113 CA VAL A 8 15.339 2.592 -2.840 1.00 43.52 C ATOM 114 C VAL A 8 15.621 3.607 -3.942 1.00 42.53 C ATOM 115 O VAL A 8 16.746 3.710 -4.431 1.00 53.05 O ATOM 116 CB VAL A 8 15.118 1.208 -3.477 1.00 74.32 C ATOM 117 CG1 VAL A 8 16.290 0.838 -4.373 1.00 20.10 C ATOM 118 CG2 VAL A 8 14.906 0.154 -2.401 1.00 15.25 C ATOM 0 H VAL A 8 13.316 2.542 -2.290 1.00 43.24 H new ATOM 0 HA VAL A 8 16.196 2.542 -2.168 1.00 43.52 H new ATOM 0 HB VAL A 8 14.220 1.251 -4.094 1.00 74.32 H new ATOM 0 HG11 VAL A 8 16.115 -0.143 -4.814 1.00 20.10 H new ATOM 0 HG12 VAL A 8 16.390 1.579 -5.166 1.00 20.10 H new ATOM 0 HG13 VAL A 8 17.206 0.812 -3.782 1.00 20.10 H new ATOM 0 HG21 VAL A 8 14.751 -0.818 -2.869 1.00 15.25 H new ATOM 0 HG22 VAL A 8 15.784 0.111 -1.756 1.00 15.25 H new ATOM 0 HG23 VAL A 8 14.031 0.413 -1.805 1.00 15.25 H new ATOM 128 N GLN A 9 14.592 4.355 -4.327 1.00 43.55 N ATOM 129 CA GLN A 9 14.730 5.363 -5.373 1.00 31.05 C ATOM 130 C GLN A 9 15.653 6.491 -4.923 1.00 64.44 C ATOM 131 O GLN A 9 16.273 7.165 -5.747 1.00 51.30 O ATOM 132 CB GLN A 9 13.359 5.929 -5.748 1.00 44.20 C ATOM 133 CG GLN A 9 12.589 5.059 -6.728 1.00 44.02 C ATOM 134 CD GLN A 9 12.780 5.493 -8.168 1.00 63.42 C ATOM 135 OE1 GLN A 9 13.844 5.986 -8.544 1.00 60.24 O ATOM 136 NE2 GLN A 9 11.748 5.311 -8.983 1.00 70.54 N ATOM 0 H GLN A 9 13.655 4.283 -3.931 1.00 43.55 H new ATOM 0 HA GLN A 9 15.170 4.885 -6.248 1.00 31.05 H new ATOM 0 HB2 GLN A 9 12.766 6.053 -4.842 1.00 44.20 H new ATOM 0 HB3 GLN A 9 13.491 6.921 -6.181 1.00 44.20 H new ATOM 0 HG2 GLN A 9 12.911 4.023 -6.619 1.00 44.02 H new ATOM 0 HG3 GLN A 9 11.528 5.091 -6.480 1.00 44.02 H new ATOM 0 HE21 GLN A 9 10.885 4.899 -8.629 1.00 70.54 H new ATOM 0 HE22 GLN A 9 11.818 5.583 -9.963 1.00 70.54 H new ATOM 145 N LEU A 10 15.741 6.690 -3.613 1.00 40.20 N ATOM 146 CA LEU A 10 16.589 7.737 -3.054 1.00 2.04 C ATOM 147 C LEU A 10 18.058 7.326 -3.092 1.00 13.34 C ATOM 148 O LEU A 10 18.945 8.167 -3.243 1.00 0.32 O ATOM 149 CB LEU A 10 16.171 8.045 -1.615 1.00 21.12 C ATOM 150 CG LEU A 10 14.966 8.971 -1.450 1.00 11.43 C ATOM 151 CD1 LEU A 10 15.231 10.315 -2.111 1.00 73.25 C ATOM 152 CD2 LEU A 10 13.715 8.327 -2.029 1.00 13.14 C ATOM 0 H LEU A 10 15.236 6.140 -2.918 1.00 40.20 H new ATOM 0 HA LEU A 10 16.466 8.634 -3.662 1.00 2.04 H new ATOM 0 HB2 LEU A 10 15.952 7.103 -1.112 1.00 21.12 H new ATOM 0 HB3 LEU A 10 17.021 8.492 -1.099 1.00 21.12 H new ATOM 0 HG LEU A 10 14.804 9.139 -0.385 1.00 11.43 H new ATOM 0 HD11 LEU A 10 14.362 10.961 -1.983 1.00 73.25 H new ATOM 0 HD12 LEU A 10 16.101 10.782 -1.650 1.00 73.25 H new ATOM 0 HD13 LEU A 10 15.420 10.167 -3.174 1.00 73.25 H new ATOM 0 HD21 LEU A 10 12.867 9.000 -1.903 1.00 13.14 H new ATOM 0 HD22 LEU A 10 13.866 8.129 -3.090 1.00 13.14 H new ATOM 0 HD23 LEU A 10 13.514 7.390 -1.510 1.00 13.14 H new ATOM 164 N LEU A 11 18.307 6.029 -2.956 1.00 24.33 N ATOM 165 CA LEU A 11 19.669 5.505 -2.977 1.00 12.22 C ATOM 166 C LEU A 11 20.390 5.916 -4.256 1.00 64.13 C ATOM 167 O LEU A 11 21.617 6.004 -4.288 1.00 25.42 O ATOM 168 CB LEU A 11 19.652 3.980 -2.854 1.00 51.53 C ATOM 169 CG LEU A 11 19.551 3.422 -1.434 1.00 40.33 C ATOM 170 CD1 LEU A 11 20.725 3.894 -0.591 1.00 22.14 C ATOM 171 CD2 LEU A 11 18.233 3.831 -0.793 1.00 11.10 C ATOM 0 H LEU A 11 17.584 5.320 -2.830 1.00 24.33 H new ATOM 0 HA LEU A 11 20.207 5.925 -2.127 1.00 12.22 H new ATOM 0 HB2 LEU A 11 18.811 3.598 -3.434 1.00 51.53 H new ATOM 0 HB3 LEU A 11 20.560 3.588 -3.313 1.00 51.53 H new ATOM 0 HG LEU A 11 19.583 2.334 -1.488 1.00 40.33 H new ATOM 0 HD11 LEU A 11 20.636 3.487 0.416 1.00 22.14 H new ATOM 0 HD12 LEU A 11 21.657 3.551 -1.040 1.00 22.14 H new ATOM 0 HD13 LEU A 11 20.725 4.983 -0.544 1.00 22.14 H new ATOM 0 HD21 LEU A 11 18.178 3.425 0.217 1.00 11.10 H new ATOM 0 HD22 LEU A 11 18.171 4.918 -0.751 1.00 11.10 H new ATOM 0 HD23 LEU A 11 17.404 3.443 -1.385 1.00 11.10 H new ATOM 183 N ALA A 12 19.620 6.168 -5.309 1.00 53.51 N ATOM 184 CA ALA A 12 20.185 6.574 -6.590 1.00 10.31 C ATOM 185 C ALA A 12 21.122 7.766 -6.424 1.00 13.14 C ATOM 186 O ALA A 12 22.155 7.855 -7.088 1.00 32.45 O ATOM 187 CB ALA A 12 19.074 6.907 -7.575 1.00 64.13 C ATOM 0 H ALA A 12 18.602 6.098 -5.300 1.00 53.51 H new ATOM 0 HA ALA A 12 20.767 5.740 -6.983 1.00 10.31 H new ATOM 0 HB1 ALA A 12 19.510 7.209 -8.527 1.00 64.13 H new ATOM 0 HB2 ALA A 12 18.446 6.029 -7.726 1.00 64.13 H new ATOM 0 HB3 ALA A 12 18.469 7.722 -7.179 1.00 64.13 H new ATOM 193 N LYS A 13 20.754 8.682 -5.534 1.00 22.23 N ATOM 194 CA LYS A 13 21.561 9.869 -5.279 1.00 25.01 C ATOM 195 C LYS A 13 22.928 9.488 -4.720 1.00 24.22 C ATOM 196 O LYS A 13 23.924 10.168 -4.970 1.00 12.24 O ATOM 197 CB LYS A 13 20.841 10.801 -4.302 1.00 72.20 C ATOM 198 CG LYS A 13 20.862 10.310 -2.865 1.00 20.40 C ATOM 199 CD LYS A 13 22.030 10.898 -2.092 1.00 23.23 C ATOM 200 CE LYS A 13 21.651 12.209 -1.421 1.00 50.31 C ATOM 201 NZ LYS A 13 20.653 12.008 -0.334 1.00 5.12 N ATOM 0 H LYS A 13 19.901 8.625 -4.977 1.00 22.23 H new ATOM 0 HA LYS A 13 21.707 10.388 -6.226 1.00 25.01 H new ATOM 0 HB2 LYS A 13 21.303 11.787 -4.347 1.00 72.20 H new ATOM 0 HB3 LYS A 13 19.806 10.919 -4.622 1.00 72.20 H new ATOM 0 HG2 LYS A 13 19.927 10.579 -2.374 1.00 20.40 H new ATOM 0 HG3 LYS A 13 20.927 9.222 -2.852 1.00 20.40 H new ATOM 0 HD2 LYS A 13 22.364 10.185 -1.338 1.00 23.23 H new ATOM 0 HD3 LYS A 13 22.869 11.063 -2.768 1.00 23.23 H new ATOM 0 HE2 LYS A 13 22.545 12.679 -1.011 1.00 50.31 H new ATOM 0 HE3 LYS A 13 21.244 12.894 -2.165 1.00 50.31 H new ATOM 0 HZ1 LYS A 13 20.728 12.784 0.354 1.00 5.12 H new ATOM 0 HZ2 LYS A 13 19.695 11.997 -0.740 1.00 5.12 H new ATOM 0 HZ3 LYS A 13 20.837 11.103 0.143 1.00 5.12 H new ATOM 215 N TYR A 14 22.970 8.396 -3.964 1.00 12.31 N ATOM 216 CA TYR A 14 24.215 7.925 -3.369 1.00 12.42 C ATOM 217 C TYR A 14 25.116 7.289 -4.423 1.00 0.42 C ATOM 218 O TYR A 14 26.336 7.250 -4.271 1.00 42.30 O ATOM 219 CB TYR A 14 23.923 6.918 -2.256 1.00 23.43 C ATOM 220 CG TYR A 14 23.524 7.560 -0.947 1.00 14.13 C ATOM 221 CD1 TYR A 14 24.477 8.120 -0.105 1.00 54.43 C ATOM 222 CD2 TYR A 14 22.192 7.608 -0.552 1.00 21.42 C ATOM 223 CE1 TYR A 14 24.116 8.708 1.092 1.00 72.41 C ATOM 224 CE2 TYR A 14 21.822 8.194 0.643 1.00 51.10 C ATOM 225 CZ TYR A 14 22.787 8.742 1.461 1.00 3.25 C ATOM 226 OH TYR A 14 22.424 9.328 2.653 1.00 73.54 O ATOM 0 H TYR A 14 22.156 7.820 -3.749 1.00 12.31 H new ATOM 0 HA TYR A 14 24.734 8.785 -2.945 1.00 12.42 H new ATOM 0 HB2 TYR A 14 23.125 6.251 -2.582 1.00 23.43 H new ATOM 0 HB3 TYR A 14 24.807 6.302 -2.094 1.00 23.43 H new ATOM 0 HD1 TYR A 14 25.518 8.095 -0.391 1.00 54.43 H new ATOM 0 HD2 TYR A 14 21.433 7.180 -1.190 1.00 21.42 H new ATOM 0 HE1 TYR A 14 24.870 9.138 1.735 1.00 72.41 H new ATOM 0 HE2 TYR A 14 20.783 8.223 0.935 1.00 51.10 H new ATOM 0 HH TYR A 14 21.452 9.270 2.763 1.00 73.54 H new ATOM 236 N GLY A 15 24.504 6.792 -5.493 1.00 40.04 N ATOM 237 CA GLY A 15 25.265 6.165 -6.558 1.00 72.32 C ATOM 238 C GLY A 15 24.626 4.880 -7.048 1.00 50.42 C ATOM 239 O GLY A 15 23.468 4.875 -7.466 1.00 41.11 O ATOM 0 H GLY A 15 23.495 6.812 -5.642 1.00 40.04 H new ATOM 0 HA2 GLY A 15 25.359 6.861 -7.391 1.00 72.32 H new ATOM 0 HA3 GLY A 15 26.274 5.953 -6.204 1.00 72.32 H new ATOM 243 N SER A 16 25.382 3.789 -6.999 1.00 24.44 N ATOM 244 CA SER A 16 24.885 2.493 -7.446 1.00 70.02 C ATOM 245 C SER A 16 25.487 1.363 -6.616 1.00 44.51 C ATOM 246 O SER A 16 25.562 0.219 -7.064 1.00 41.11 O ATOM 247 CB SER A 16 25.209 2.282 -8.926 1.00 42.24 C ATOM 248 OG SER A 16 24.410 1.252 -9.482 1.00 1.12 O ATOM 0 H SER A 16 26.342 3.776 -6.654 1.00 24.44 H new ATOM 0 HA SER A 16 23.803 2.481 -7.312 1.00 70.02 H new ATOM 0 HB2 SER A 16 25.044 3.210 -9.473 1.00 42.24 H new ATOM 0 HB3 SER A 16 26.263 2.029 -9.038 1.00 42.24 H new ATOM 0 HG SER A 16 24.467 0.453 -8.917 1.00 1.12 H new ATOM 254 N LYS A 17 25.916 1.694 -5.403 1.00 23.54 N ATOM 255 CA LYS A 17 26.512 0.709 -4.507 1.00 35.11 C ATOM 256 C LYS A 17 25.589 0.419 -3.327 1.00 61.22 C ATOM 257 O LYS A 17 25.170 -0.719 -3.121 1.00 34.43 O ATOM 258 CB LYS A 17 27.867 1.205 -3.998 1.00 52.43 C ATOM 259 CG LYS A 17 28.832 1.583 -5.109 1.00 10.14 C ATOM 260 CD LYS A 17 30.273 1.558 -4.627 1.00 60.34 C ATOM 261 CE LYS A 17 30.673 2.882 -3.996 1.00 2.33 C ATOM 262 NZ LYS A 17 30.156 3.012 -2.605 1.00 51.44 N ATOM 0 H LYS A 17 25.862 2.637 -5.017 1.00 23.54 H new ATOM 0 HA LYS A 17 26.658 -0.214 -5.068 1.00 35.11 H new ATOM 0 HB2 LYS A 17 27.709 2.071 -3.355 1.00 52.43 H new ATOM 0 HB3 LYS A 17 28.321 0.429 -3.382 1.00 52.43 H new ATOM 0 HG2 LYS A 17 28.715 0.893 -5.945 1.00 10.14 H new ATOM 0 HG3 LYS A 17 28.589 2.578 -5.481 1.00 10.14 H new ATOM 0 HD2 LYS A 17 30.401 0.755 -3.901 1.00 60.34 H new ATOM 0 HD3 LYS A 17 30.934 1.339 -5.465 1.00 60.34 H new ATOM 0 HE2 LYS A 17 31.760 2.967 -3.989 1.00 2.33 H new ATOM 0 HE3 LYS A 17 30.293 3.703 -4.603 1.00 2.33 H new ATOM 0 HZ1 LYS A 17 30.805 3.603 -2.047 1.00 51.44 H new ATOM 0 HZ2 LYS A 17 29.215 3.454 -2.624 1.00 51.44 H new ATOM 0 HZ3 LYS A 17 30.087 2.070 -2.171 1.00 51.44 H new ATOM 276 N ALA A 18 25.277 1.456 -2.557 1.00 75.03 N ATOM 277 CA ALA A 18 24.401 1.312 -1.401 1.00 10.52 C ATOM 278 C ALA A 18 23.026 0.798 -1.814 1.00 23.44 C ATOM 279 O ALA A 18 22.311 0.197 -1.012 1.00 32.31 O ATOM 280 CB ALA A 18 24.272 2.640 -0.669 1.00 14.02 C ATOM 0 H ALA A 18 25.618 2.405 -2.713 1.00 75.03 H new ATOM 0 HA ALA A 18 24.846 0.579 -0.728 1.00 10.52 H new ATOM 0 HB1 ALA A 18 23.615 2.518 0.192 1.00 14.02 H new ATOM 0 HB2 ALA A 18 25.256 2.967 -0.332 1.00 14.02 H new ATOM 0 HB3 ALA A 18 23.853 3.387 -1.342 1.00 14.02 H new ATOM 286 N VAL A 19 22.662 1.037 -3.069 1.00 41.43 N ATOM 287 CA VAL A 19 21.373 0.597 -3.589 1.00 13.43 C ATOM 288 C VAL A 19 21.338 -0.917 -3.762 1.00 51.23 C ATOM 289 O VAL A 19 20.273 -1.532 -3.713 1.00 63.11 O ATOM 290 CB VAL A 19 21.054 1.265 -4.939 1.00 42.45 C ATOM 291 CG1 VAL A 19 22.177 1.018 -5.936 1.00 32.04 C ATOM 292 CG2 VAL A 19 19.727 0.760 -5.483 1.00 74.15 C ATOM 0 H VAL A 19 23.242 1.533 -3.745 1.00 41.43 H new ATOM 0 HA VAL A 19 20.620 0.894 -2.859 1.00 13.43 H new ATOM 0 HB VAL A 19 20.970 2.340 -4.781 1.00 42.45 H new ATOM 0 HG11 VAL A 19 21.934 1.498 -6.884 1.00 32.04 H new ATOM 0 HG12 VAL A 19 23.107 1.433 -5.547 1.00 32.04 H new ATOM 0 HG13 VAL A 19 22.296 -0.054 -6.092 1.00 32.04 H new ATOM 0 HG21 VAL A 19 19.518 1.243 -6.438 1.00 74.15 H new ATOM 0 HG22 VAL A 19 19.779 -0.319 -5.626 1.00 74.15 H new ATOM 0 HG23 VAL A 19 18.931 0.994 -4.776 1.00 74.15 H new ATOM 302 N GLN A 20 22.510 -1.511 -3.965 1.00 15.21 N ATOM 303 CA GLN A 20 22.613 -2.954 -4.146 1.00 14.10 C ATOM 304 C GLN A 20 22.201 -3.693 -2.877 1.00 14.41 C ATOM 305 O GLN A 20 21.576 -4.751 -2.939 1.00 32.52 O ATOM 306 CB GLN A 20 24.041 -3.340 -4.534 1.00 1.21 C ATOM 307 CG GLN A 20 24.138 -4.681 -5.243 1.00 32.13 C ATOM 308 CD GLN A 20 23.645 -4.621 -6.675 1.00 34.21 C ATOM 309 OE1 GLN A 20 22.449 -4.756 -6.938 1.00 63.22 O ATOM 310 NE2 GLN A 20 24.565 -4.418 -7.610 1.00 51.33 N ATOM 0 H GLN A 20 23.401 -1.016 -4.008 1.00 15.21 H new ATOM 0 HA GLN A 20 21.935 -3.243 -4.949 1.00 14.10 H new ATOM 0 HB2 GLN A 20 24.455 -2.566 -5.180 1.00 1.21 H new ATOM 0 HB3 GLN A 20 24.658 -3.368 -3.636 1.00 1.21 H new ATOM 0 HG2 GLN A 20 25.174 -5.019 -5.233 1.00 32.13 H new ATOM 0 HG3 GLN A 20 23.557 -5.421 -4.693 1.00 32.13 H new ATOM 0 HE21 GLN A 20 25.545 -4.312 -7.347 1.00 51.33 H new ATOM 0 HE22 GLN A 20 24.292 -4.368 -8.592 1.00 51.33 H new ATOM 319 N TRP A 21 22.555 -3.128 -1.728 1.00 53.34 N ATOM 320 CA TRP A 21 22.222 -3.734 -0.444 1.00 53.42 C ATOM 321 C TRP A 21 20.719 -3.958 -0.322 1.00 33.33 C ATOM 322 O TRP A 21 20.265 -5.082 -0.108 1.00 64.32 O ATOM 323 CB TRP A 21 22.713 -2.849 0.703 1.00 53.00 C ATOM 324 CG TRP A 21 22.667 -3.528 2.038 1.00 14.03 C ATOM 325 CD1 TRP A 21 23.402 -4.609 2.434 1.00 13.20 C ATOM 326 CD2 TRP A 21 21.841 -3.172 3.152 1.00 34.54 C ATOM 327 NE1 TRP A 21 23.082 -4.947 3.727 1.00 3.41 N ATOM 328 CE2 TRP A 21 22.128 -4.080 4.190 1.00 32.34 C ATOM 329 CE3 TRP A 21 20.888 -2.175 3.375 1.00 51.41 C ATOM 330 CZ2 TRP A 21 21.495 -4.019 5.429 1.00 0.31 C ATOM 331 CZ3 TRP A 21 20.261 -2.115 4.605 1.00 75.04 C ATOM 332 CH2 TRP A 21 20.566 -3.032 5.619 1.00 5.33 C ATOM 0 H TRP A 21 23.072 -2.252 -1.659 1.00 53.34 H new ATOM 0 HA TRP A 21 22.721 -4.702 -0.386 1.00 53.42 H new ATOM 0 HB2 TRP A 21 23.737 -2.535 0.498 1.00 53.00 H new ATOM 0 HB3 TRP A 21 22.104 -1.946 0.742 1.00 53.00 H new ATOM 0 HD1 TRP A 21 24.128 -5.123 1.821 1.00 13.20 H new ATOM 0 HE1 TRP A 21 23.489 -5.718 4.256 1.00 3.41 H new ATOM 0 HE3 TRP A 21 20.646 -1.464 2.600 1.00 51.41 H new ATOM 0 HZ2 TRP A 21 21.729 -4.725 6.212 1.00 0.31 H new ATOM 0 HZ3 TRP A 21 19.523 -1.348 4.788 1.00 75.04 H new ATOM 0 HH2 TRP A 21 20.058 -2.959 6.569 1.00 5.33 H new ATOM 343 N ALA A 22 19.951 -2.882 -0.458 1.00 73.44 N ATOM 344 CA ALA A 22 18.498 -2.964 -0.365 1.00 43.42 C ATOM 345 C ALA A 22 17.949 -4.045 -1.289 1.00 34.21 C ATOM 346 O ALA A 22 17.197 -4.920 -0.858 1.00 3.34 O ATOM 347 CB ALA A 22 17.872 -1.617 -0.695 1.00 41.20 C ATOM 0 H ALA A 22 20.310 -1.944 -0.633 1.00 73.44 H new ATOM 0 HA ALA A 22 18.238 -3.232 0.659 1.00 43.42 H new ATOM 0 HB1 ALA A 22 16.787 -1.692 -0.622 1.00 41.20 H new ATOM 0 HB2 ALA A 22 18.232 -0.866 0.009 1.00 41.20 H new ATOM 0 HB3 ALA A 22 18.148 -1.326 -1.709 1.00 41.20 H new ATOM 353 N TRP A 23 18.327 -3.979 -2.560 1.00 41.01 N ATOM 354 CA TRP A 23 17.871 -4.953 -3.545 1.00 34.20 C ATOM 355 C TRP A 23 18.240 -6.370 -3.121 1.00 32.35 C ATOM 356 O TRP A 23 17.399 -7.269 -3.127 1.00 40.15 O ATOM 357 CB TRP A 23 18.475 -4.644 -4.916 1.00 34.51 C ATOM 358 CG TRP A 23 17.666 -3.668 -5.715 1.00 74.33 C ATOM 359 CD1 TRP A 23 17.897 -2.329 -5.850 1.00 74.13 C ATOM 360 CD2 TRP A 23 16.495 -3.956 -6.488 1.00 11.51 C ATOM 361 NE1 TRP A 23 16.940 -1.766 -6.660 1.00 71.44 N ATOM 362 CE2 TRP A 23 16.069 -2.743 -7.065 1.00 61.22 C ATOM 363 CE3 TRP A 23 15.766 -5.119 -6.750 1.00 3.31 C ATOM 364 CZ2 TRP A 23 14.947 -2.664 -7.886 1.00 44.41 C ATOM 365 CZ3 TRP A 23 14.653 -5.038 -7.565 1.00 21.03 C ATOM 366 CH2 TRP A 23 14.253 -3.818 -8.126 1.00 13.03 C ATOM 0 H TRP A 23 18.948 -3.261 -2.933 1.00 41.01 H new ATOM 0 HA TRP A 23 16.785 -4.885 -3.611 1.00 34.20 H new ATOM 0 HB2 TRP A 23 19.481 -4.246 -4.781 1.00 34.51 H new ATOM 0 HB3 TRP A 23 18.572 -5.572 -5.480 1.00 34.51 H new ATOM 0 HD1 TRP A 23 18.712 -1.791 -5.388 1.00 74.13 H new ATOM 0 HE1 TRP A 23 16.887 -0.781 -6.918 1.00 71.44 H new ATOM 0 HE3 TRP A 23 16.067 -6.064 -6.323 1.00 3.31 H new ATOM 0 HZ2 TRP A 23 14.636 -1.724 -8.318 1.00 44.41 H new ATOM 0 HZ3 TRP A 23 14.082 -5.931 -7.773 1.00 21.03 H new ATOM 0 HH2 TRP A 23 13.379 -3.788 -8.760 1.00 13.03 H new ATOM 377 N ALA A 24 19.502 -6.563 -2.751 1.00 72.03 N ATOM 378 CA ALA A 24 19.981 -7.871 -2.322 1.00 12.15 C ATOM 379 C ALA A 24 19.099 -8.442 -1.216 1.00 61.44 C ATOM 380 O ALA A 24 18.334 -9.379 -1.442 1.00 24.32 O ATOM 381 CB ALA A 24 21.425 -7.776 -1.851 1.00 53.23 C ATOM 0 H ALA A 24 20.211 -5.830 -2.740 1.00 72.03 H new ATOM 0 HA ALA A 24 19.932 -8.547 -3.176 1.00 12.15 H new ATOM 0 HB1 ALA A 24 21.770 -8.760 -1.534 1.00 53.23 H new ATOM 0 HB2 ALA A 24 22.051 -7.418 -2.668 1.00 53.23 H new ATOM 0 HB3 ALA A 24 21.490 -7.081 -1.013 1.00 53.23 H new ATOM 387 N ASN A 25 19.212 -7.872 -0.021 1.00 61.21 N ATOM 388 CA ASN A 25 18.426 -8.326 1.120 1.00 74.51 C ATOM 389 C ASN A 25 17.010 -7.760 1.065 1.00 70.22 C ATOM 390 O ASN A 25 16.775 -6.609 1.432 1.00 11.21 O ATOM 391 CB ASN A 25 19.102 -7.913 2.429 1.00 74.32 C ATOM 392 CG ASN A 25 20.460 -8.564 2.609 1.00 54.24 C ATOM 393 OD1 ASN A 25 20.594 -9.560 3.319 1.00 11.04 O ATOM 394 ND2 ASN A 25 21.475 -8.001 1.963 1.00 30.44 N ATOM 0 H ASN A 25 19.840 -7.095 0.182 1.00 61.21 H new ATOM 0 HA ASN A 25 18.366 -9.414 1.078 1.00 74.51 H new ATOM 0 HB2 ASN A 25 19.216 -6.829 2.450 1.00 74.32 H new ATOM 0 HB3 ASN A 25 18.459 -8.182 3.267 1.00 74.32 H new ATOM 0 HD21 ASN A 25 22.413 -8.394 2.045 1.00 30.44 H new ATOM 0 HD22 ASN A 25 21.317 -7.176 1.385 1.00 30.44 H new ATOM 401 N LYS A 26 16.069 -8.578 0.604 1.00 43.41 N ATOM 402 CA LYS A 26 14.676 -8.161 0.502 1.00 52.22 C ATOM 403 C LYS A 26 13.877 -8.631 1.713 1.00 30.41 C ATOM 404 O LYS A 26 12.681 -8.904 1.613 1.00 45.23 O ATOM 405 CB LYS A 26 14.050 -8.713 -0.781 1.00 54.40 C ATOM 406 CG LYS A 26 14.201 -10.216 -0.934 1.00 22.11 C ATOM 407 CD LYS A 26 13.184 -10.783 -1.910 1.00 14.32 C ATOM 408 CE LYS A 26 13.090 -12.297 -1.801 1.00 44.02 C ATOM 409 NZ LYS A 26 14.408 -12.952 -2.031 1.00 50.31 N ATOM 0 H LYS A 26 16.247 -9.534 0.295 1.00 43.41 H new ATOM 0 HA LYS A 26 14.650 -7.072 0.473 1.00 52.22 H new ATOM 0 HB2 LYS A 26 12.990 -8.459 -0.796 1.00 54.40 H new ATOM 0 HB3 LYS A 26 14.508 -8.221 -1.639 1.00 54.40 H new ATOM 0 HG2 LYS A 26 15.208 -10.448 -1.281 1.00 22.11 H new ATOM 0 HG3 LYS A 26 14.081 -10.695 0.038 1.00 22.11 H new ATOM 0 HD2 LYS A 26 12.206 -10.342 -1.715 1.00 14.32 H new ATOM 0 HD3 LYS A 26 13.461 -10.507 -2.927 1.00 14.32 H new ATOM 0 HE2 LYS A 26 12.717 -12.568 -0.813 1.00 44.02 H new ATOM 0 HE3 LYS A 26 12.368 -12.669 -2.527 1.00 44.02 H new ATOM 0 HZ1 LYS A 26 14.277 -13.981 -2.100 1.00 50.31 H new ATOM 0 HZ2 LYS A 26 14.823 -12.596 -2.916 1.00 50.31 H new ATOM 0 HZ3 LYS A 26 15.046 -12.737 -1.238 1.00 50.31 H new ATOM 423 N GLY A 27 14.546 -8.723 2.858 1.00 21.35 N ATOM 424 CA GLY A 27 13.882 -9.160 4.073 1.00 52.23 C ATOM 425 C GLY A 27 14.179 -8.257 5.253 1.00 4.41 C ATOM 426 O GLY A 27 13.303 -7.985 6.073 1.00 15.25 O ATOM 0 H GLY A 27 15.536 -8.503 2.966 1.00 21.35 H new ATOM 0 HA2 GLY A 27 12.806 -9.190 3.904 1.00 52.23 H new ATOM 0 HA3 GLY A 27 14.196 -10.177 4.309 1.00 52.23 H new ATOM 430 N LYS A 28 15.421 -7.791 5.341 1.00 14.24 N ATOM 431 CA LYS A 28 15.833 -6.913 6.430 1.00 23.12 C ATOM 432 C LYS A 28 15.080 -5.588 6.376 1.00 11.11 C ATOM 433 O LYS A 28 14.365 -5.231 7.313 1.00 5.04 O ATOM 434 CB LYS A 28 17.341 -6.658 6.364 1.00 72.14 C ATOM 435 CG LYS A 28 17.922 -6.106 7.654 1.00 52.23 C ATOM 436 CD LYS A 28 18.134 -7.202 8.684 1.00 33.22 C ATOM 437 CE LYS A 28 19.390 -8.008 8.390 1.00 12.04 C ATOM 438 NZ LYS A 28 19.587 -9.106 9.376 1.00 24.44 N ATOM 0 H LYS A 28 16.159 -8.007 4.671 1.00 14.24 H new ATOM 0 HA LYS A 28 15.595 -7.407 7.372 1.00 23.12 H new ATOM 0 HB2 LYS A 28 17.848 -7.591 6.117 1.00 72.14 H new ATOM 0 HB3 LYS A 28 17.548 -5.959 5.554 1.00 72.14 H new ATOM 0 HG2 LYS A 28 18.872 -5.613 7.445 1.00 52.23 H new ATOM 0 HG3 LYS A 28 17.252 -5.348 8.061 1.00 52.23 H new ATOM 0 HD2 LYS A 28 18.209 -6.760 9.677 1.00 33.22 H new ATOM 0 HD3 LYS A 28 17.269 -7.865 8.694 1.00 33.22 H new ATOM 0 HE2 LYS A 28 19.325 -8.428 7.386 1.00 12.04 H new ATOM 0 HE3 LYS A 28 20.257 -7.348 8.404 1.00 12.04 H new ATOM 0 HZ1 LYS A 28 20.453 -9.632 9.142 1.00 24.44 H new ATOM 0 HZ2 LYS A 28 19.674 -8.704 10.331 1.00 24.44 H new ATOM 0 HZ3 LYS A 28 18.772 -9.751 9.345 1.00 24.44 H new ATOM 452 N ILE A 29 15.243 -4.864 5.274 1.00 63.32 N ATOM 453 CA ILE A 29 14.576 -3.580 5.098 1.00 63.33 C ATOM 454 C ILE A 29 13.073 -3.762 4.917 1.00 1.11 C ATOM 455 O ILE A 29 12.275 -2.981 5.437 1.00 2.40 O ATOM 456 CB ILE A 29 15.139 -2.815 3.885 1.00 31.22 C ATOM 457 CG1 ILE A 29 16.667 -2.769 3.948 1.00 11.42 C ATOM 458 CG2 ILE A 29 14.562 -1.408 3.833 1.00 63.33 C ATOM 459 CD1 ILE A 29 17.298 -2.045 2.780 1.00 41.44 C ATOM 0 H ILE A 29 15.831 -5.145 4.489 1.00 63.32 H new ATOM 0 HA ILE A 29 14.763 -3.000 6.002 1.00 63.33 H new ATOM 0 HB ILE A 29 14.848 -3.340 2.975 1.00 31.22 H new ATOM 0 HG12 ILE A 29 16.970 -2.281 4.874 1.00 11.42 H new ATOM 0 HG13 ILE A 29 17.052 -3.788 3.984 1.00 11.42 H new ATOM 0 HG21 ILE A 29 14.969 -0.880 2.971 1.00 63.33 H new ATOM 0 HG22 ILE A 29 13.477 -1.463 3.746 1.00 63.33 H new ATOM 0 HG23 ILE A 29 14.826 -0.872 4.745 1.00 63.33 H new ATOM 0 HD11 ILE A 29 18.382 -2.051 2.891 1.00 41.44 H new ATOM 0 HD12 ILE A 29 17.025 -2.546 1.851 1.00 41.44 H new ATOM 0 HD13 ILE A 29 16.942 -1.015 2.755 1.00 41.44 H new ATOM 471 N LEU A 30 12.693 -4.799 4.179 1.00 54.53 N ATOM 472 CA LEU A 30 11.284 -5.085 3.931 1.00 71.25 C ATOM 473 C LEU A 30 10.518 -5.229 5.242 1.00 63.31 C ATOM 474 O LEU A 30 9.310 -5.002 5.295 1.00 54.42 O ATOM 475 CB LEU A 30 11.142 -6.362 3.101 1.00 75.33 C ATOM 476 CG LEU A 30 11.084 -6.174 1.584 1.00 31.52 C ATOM 477 CD1 LEU A 30 9.832 -5.407 1.189 1.00 72.34 C ATOM 478 CD2 LEU A 30 12.331 -5.457 1.088 1.00 14.40 C ATOM 0 H LEU A 30 13.340 -5.455 3.742 1.00 54.53 H new ATOM 0 HA LEU A 30 10.861 -4.248 3.375 1.00 71.25 H new ATOM 0 HB2 LEU A 30 11.981 -7.018 3.334 1.00 75.33 H new ATOM 0 HB3 LEU A 30 10.236 -6.879 3.418 1.00 75.33 H new ATOM 0 HG LEU A 30 11.045 -7.158 1.116 1.00 31.52 H new ATOM 0 HD11 LEU A 30 9.808 -5.283 0.106 1.00 72.34 H new ATOM 0 HD12 LEU A 30 8.950 -5.960 1.511 1.00 72.34 H new ATOM 0 HD13 LEU A 30 9.840 -4.427 1.667 1.00 72.34 H new ATOM 0 HD21 LEU A 30 12.273 -5.332 0.007 1.00 14.40 H new ATOM 0 HD22 LEU A 30 12.402 -4.479 1.563 1.00 14.40 H new ATOM 0 HD23 LEU A 30 13.213 -6.046 1.338 1.00 14.40 H new ATOM 490 N ASP A 31 11.230 -5.607 6.298 1.00 2.40 N ATOM 491 CA ASP A 31 10.619 -5.778 7.611 1.00 53.32 C ATOM 492 C ASP A 31 10.401 -4.429 8.289 1.00 53.32 C ATOM 493 O ASP A 31 9.339 -4.173 8.857 1.00 52.03 O ATOM 494 CB ASP A 31 11.494 -6.670 8.492 1.00 31.04 C ATOM 495 CG ASP A 31 10.707 -7.338 9.602 1.00 35.32 C ATOM 496 OD1 ASP A 31 10.010 -6.621 10.350 1.00 3.22 O ATOM 497 OD2 ASP A 31 10.787 -8.579 9.723 1.00 1.14 O ATOM 0 H ASP A 31 12.231 -5.801 6.270 1.00 2.40 H new ATOM 0 HA ASP A 31 9.649 -6.256 7.473 1.00 53.32 H new ATOM 0 HB2 ASP A 31 11.966 -7.434 7.875 1.00 31.04 H new ATOM 0 HB3 ASP A 31 12.295 -6.072 8.927 1.00 31.04 H new ATOM 502 N TRP A 32 11.412 -3.571 8.226 1.00 44.30 N ATOM 503 CA TRP A 32 11.331 -2.248 8.835 1.00 4.11 C ATOM 504 C TRP A 32 10.076 -1.514 8.377 1.00 0.33 C ATOM 505 O TRP A 32 9.475 -0.756 9.140 1.00 43.51 O ATOM 506 CB TRP A 32 12.573 -1.426 8.486 1.00 25.32 C ATOM 507 CG TRP A 32 13.823 -1.930 9.143 1.00 32.23 C ATOM 508 CD1 TRP A 32 13.909 -2.631 10.312 1.00 35.12 C ATOM 509 CD2 TRP A 32 15.164 -1.770 8.670 1.00 45.21 C ATOM 510 NE1 TRP A 32 15.223 -2.916 10.594 1.00 32.11 N ATOM 511 CE2 TRP A 32 16.013 -2.400 9.602 1.00 51.54 C ATOM 512 CE3 TRP A 32 15.732 -1.158 7.549 1.00 14.30 C ATOM 513 CZ2 TRP A 32 17.396 -2.432 9.445 1.00 0.11 C ATOM 514 CZ3 TRP A 32 17.104 -1.191 7.395 1.00 5.53 C ATOM 515 CH2 TRP A 32 17.924 -1.825 8.338 1.00 2.54 C ATOM 0 H TRP A 32 12.298 -3.767 7.760 1.00 44.30 H new ATOM 0 HA TRP A 32 11.281 -2.376 9.916 1.00 4.11 H new ATOM 0 HB2 TRP A 32 12.712 -1.432 7.405 1.00 25.32 H new ATOM 0 HB3 TRP A 32 12.409 -0.390 8.781 1.00 25.32 H new ATOM 0 HD1 TRP A 32 13.068 -2.919 10.925 1.00 35.12 H new ATOM 0 HE1 TRP A 32 15.556 -3.429 11.410 1.00 32.11 H new ATOM 0 HE3 TRP A 32 15.109 -0.668 6.816 1.00 14.30 H new ATOM 0 HZ2 TRP A 32 18.030 -2.919 10.171 1.00 0.11 H new ATOM 0 HZ3 TRP A 32 17.553 -0.720 6.533 1.00 5.53 H new ATOM 0 HH2 TRP A 32 18.994 -1.835 8.188 1.00 2.54 H new ATOM 526 N LEU A 33 9.684 -1.743 7.129 1.00 50.01 N ATOM 527 CA LEU A 33 8.498 -1.103 6.570 1.00 44.25 C ATOM 528 C LEU A 33 7.276 -1.361 7.445 1.00 41.23 C ATOM 529 O LEU A 33 6.469 -0.463 7.680 1.00 34.21 O ATOM 530 CB LEU A 33 8.241 -1.613 5.151 1.00 72.04 C ATOM 531 CG LEU A 33 8.968 -0.872 4.028 1.00 0.44 C ATOM 532 CD1 LEU A 33 8.822 -1.619 2.712 1.00 33.42 C ATOM 533 CD2 LEU A 33 8.440 0.549 3.898 1.00 14.41 C ATOM 0 H LEU A 33 10.170 -2.367 6.485 1.00 50.01 H new ATOM 0 HA LEU A 33 8.677 -0.028 6.537 1.00 44.25 H new ATOM 0 HB2 LEU A 33 8.524 -2.665 5.108 1.00 72.04 H new ATOM 0 HB3 LEU A 33 7.169 -1.563 4.957 1.00 72.04 H new ATOM 0 HG LEU A 33 10.028 -0.824 4.278 1.00 0.44 H new ATOM 0 HD11 LEU A 33 9.346 -1.076 1.925 1.00 33.42 H new ATOM 0 HD12 LEU A 33 9.249 -2.617 2.811 1.00 33.42 H new ATOM 0 HD13 LEU A 33 7.766 -1.700 2.455 1.00 33.42 H new ATOM 0 HD21 LEU A 33 8.969 1.061 3.094 1.00 14.41 H new ATOM 0 HD22 LEU A 33 7.374 0.522 3.672 1.00 14.41 H new ATOM 0 HD23 LEU A 33 8.599 1.083 4.835 1.00 14.41 H new ATOM 545 N ASN A 34 7.149 -2.593 7.926 1.00 75.34 N ATOM 546 CA ASN A 34 6.025 -2.969 8.777 1.00 65.12 C ATOM 547 C ASN A 34 6.295 -2.594 10.231 1.00 43.23 C ATOM 548 O ASN A 34 5.367 -2.366 11.006 1.00 43.40 O ATOM 549 CB ASN A 34 5.756 -4.471 8.668 1.00 63.34 C ATOM 550 CG ASN A 34 5.605 -4.929 7.230 1.00 40.43 C ATOM 551 OD1 ASN A 34 4.767 -4.416 6.488 1.00 14.44 O ATOM 552 ND2 ASN A 34 6.418 -5.899 6.829 1.00 44.22 N ATOM 0 H ASN A 34 7.810 -3.348 7.742 1.00 75.34 H new ATOM 0 HA ASN A 34 5.145 -2.423 8.436 1.00 65.12 H new ATOM 0 HB2 ASN A 34 6.574 -5.019 9.137 1.00 63.34 H new ATOM 0 HB3 ASN A 34 4.850 -4.716 9.221 1.00 63.34 H new ATOM 0 HD21 ASN A 34 6.363 -6.248 5.872 1.00 44.22 H new ATOM 0 HD22 ASN A 34 7.098 -6.295 7.478 1.00 44.22 H new ATOM 559 N ALA A 35 7.573 -2.532 10.593 1.00 55.53 N ATOM 560 CA ALA A 35 7.965 -2.181 11.952 1.00 20.42 C ATOM 561 C ALA A 35 8.605 -0.798 12.000 1.00 61.13 C ATOM 562 O ALA A 35 9.779 -0.658 12.339 1.00 63.11 O ATOM 563 CB ALA A 35 8.919 -3.226 12.512 1.00 62.13 C ATOM 0 H ALA A 35 8.354 -2.720 9.964 1.00 55.53 H new ATOM 0 HA ALA A 35 7.066 -2.157 12.568 1.00 20.42 H new ATOM 0 HB1 ALA A 35 9.204 -2.951 13.528 1.00 62.13 H new ATOM 0 HB2 ALA A 35 8.427 -4.199 12.523 1.00 62.13 H new ATOM 0 HB3 ALA A 35 9.810 -3.277 11.887 1.00 62.13 H new ATOM 569 N GLY A 36 7.825 0.222 11.657 1.00 53.35 N ATOM 570 CA GLY A 36 8.334 1.581 11.666 1.00 13.31 C ATOM 571 C GLY A 36 7.459 2.534 10.876 1.00 74.33 C ATOM 572 O GLY A 36 7.094 3.602 11.366 1.00 52.13 O ATOM 0 H GLY A 36 6.850 0.132 11.373 1.00 53.35 H new ATOM 0 HA2 GLY A 36 8.409 1.931 12.696 1.00 13.31 H new ATOM 0 HA3 GLY A 36 9.342 1.591 11.252 1.00 13.31 H new ATOM 576 N GLN A 37 7.123 2.147 9.649 1.00 33.23 N ATOM 577 CA GLN A 37 6.287 2.976 8.789 1.00 10.01 C ATOM 578 C GLN A 37 6.870 4.378 8.652 1.00 44.44 C ATOM 579 O GLN A 37 6.143 5.370 8.688 1.00 13.21 O ATOM 580 CB GLN A 37 4.865 3.055 9.347 1.00 72.12 C ATOM 581 CG GLN A 37 4.057 1.785 9.135 1.00 72.23 C ATOM 582 CD GLN A 37 2.896 1.663 10.102 1.00 1.12 C ATOM 583 OE1 GLN A 37 2.930 2.215 11.203 1.00 74.34 O ATOM 584 NE2 GLN A 37 1.860 0.938 9.696 1.00 2.22 N ATOM 0 H GLN A 37 7.417 1.265 9.229 1.00 33.23 H new ATOM 0 HA GLN A 37 6.257 2.516 7.801 1.00 10.01 H new ATOM 0 HB2 GLN A 37 4.914 3.271 10.414 1.00 72.12 H new ATOM 0 HB3 GLN A 37 4.345 3.889 8.877 1.00 72.12 H new ATOM 0 HG2 GLN A 37 3.677 1.767 8.113 1.00 72.23 H new ATOM 0 HG3 GLN A 37 4.711 0.920 9.247 1.00 72.23 H new ATOM 0 HE21 GLN A 37 1.874 0.498 8.776 1.00 2.22 H new ATOM 0 HE22 GLN A 37 1.050 0.821 10.304 1.00 2.22 H new ATOM 593 N ALA A 38 8.188 4.453 8.494 1.00 52.04 N ATOM 594 CA ALA A 38 8.869 5.734 8.349 1.00 74.30 C ATOM 595 C ALA A 38 10.063 5.617 7.408 1.00 51.50 C ATOM 596 O ALA A 38 10.934 4.768 7.598 1.00 2.41 O ATOM 597 CB ALA A 38 9.314 6.251 9.709 1.00 51.33 C ATOM 0 H ALA A 38 8.805 3.642 8.463 1.00 52.04 H new ATOM 0 HA ALA A 38 8.166 6.445 7.915 1.00 74.30 H new ATOM 0 HB1 ALA A 38 9.821 7.208 9.586 1.00 51.33 H new ATOM 0 HB2 ALA A 38 8.443 6.381 10.351 1.00 51.33 H new ATOM 0 HB3 ALA A 38 9.997 5.534 10.165 1.00 51.33 H new ATOM 603 N ILE A 39 10.096 6.475 6.393 1.00 23.43 N ATOM 604 CA ILE A 39 11.184 6.467 5.423 1.00 3.44 C ATOM 605 C ILE A 39 12.506 6.858 6.077 1.00 72.53 C ATOM 606 O ILE A 39 13.491 6.124 5.994 1.00 2.13 O ATOM 607 CB ILE A 39 10.901 7.426 4.252 1.00 12.41 C ATOM 608 CG1 ILE A 39 9.594 7.043 3.555 1.00 33.14 C ATOM 609 CG2 ILE A 39 12.058 7.413 3.264 1.00 32.43 C ATOM 610 CD1 ILE A 39 9.139 8.054 2.526 1.00 34.50 C ATOM 0 H ILE A 39 9.383 7.183 6.222 1.00 23.43 H new ATOM 0 HA ILE A 39 11.257 5.449 5.039 1.00 3.44 H new ATOM 0 HB ILE A 39 10.798 8.437 4.647 1.00 12.41 H new ATOM 0 HG12 ILE A 39 9.720 6.075 3.070 1.00 33.14 H new ATOM 0 HG13 ILE A 39 8.813 6.924 4.306 1.00 33.14 H new ATOM 0 HG21 ILE A 39 11.842 8.096 2.442 1.00 32.43 H new ATOM 0 HG22 ILE A 39 12.971 7.729 3.769 1.00 32.43 H new ATOM 0 HG23 ILE A 39 12.191 6.405 2.872 1.00 32.43 H new ATOM 0 HD11 ILE A 39 8.207 7.717 2.073 1.00 34.50 H new ATOM 0 HD12 ILE A 39 8.980 9.018 3.009 1.00 34.50 H new ATOM 0 HD13 ILE A 39 9.902 8.156 1.754 1.00 34.50 H new ATOM 622 N ASP A 40 12.519 8.016 6.727 1.00 35.20 N ATOM 623 CA ASP A 40 13.718 8.503 7.398 1.00 63.11 C ATOM 624 C ASP A 40 14.233 7.477 8.403 1.00 43.22 C ATOM 625 O ASP A 40 15.424 7.443 8.715 1.00 54.30 O ATOM 626 CB ASP A 40 13.431 9.828 8.105 1.00 15.21 C ATOM 627 CG ASP A 40 12.848 10.869 7.169 1.00 4.23 C ATOM 628 OD1 ASP A 40 13.344 10.986 6.029 1.00 43.01 O ATOM 629 OD2 ASP A 40 11.896 11.567 7.577 1.00 23.40 O ATOM 0 H ASP A 40 11.712 8.635 6.804 1.00 35.20 H new ATOM 0 HA ASP A 40 14.487 8.663 6.642 1.00 63.11 H new ATOM 0 HB2 ASP A 40 12.738 9.655 8.928 1.00 15.21 H new ATOM 0 HB3 ASP A 40 14.354 10.211 8.541 1.00 15.21 H new ATOM 634 N TRP A 41 13.329 6.644 8.906 1.00 45.31 N ATOM 635 CA TRP A 41 13.693 5.618 9.877 1.00 54.22 C ATOM 636 C TRP A 41 14.380 4.441 9.194 1.00 41.35 C ATOM 637 O TRP A 41 15.172 3.729 9.811 1.00 71.34 O ATOM 638 CB TRP A 41 12.451 5.134 10.627 1.00 55.14 C ATOM 639 CG TRP A 41 12.770 4.408 11.898 1.00 12.24 C ATOM 640 CD1 TRP A 41 12.906 4.955 13.142 1.00 4.32 C ATOM 641 CD2 TRP A 41 12.994 3.002 12.049 1.00 2.25 C ATOM 642 NE1 TRP A 41 13.202 3.974 14.058 1.00 42.15 N ATOM 643 CE2 TRP A 41 13.261 2.767 13.413 1.00 52.05 C ATOM 644 CE3 TRP A 41 12.994 1.919 11.167 1.00 72.03 C ATOM 645 CZ2 TRP A 41 13.525 1.494 13.910 1.00 30.21 C ATOM 646 CZ3 TRP A 41 13.257 0.656 11.662 1.00 35.01 C ATOM 647 CH2 TRP A 41 13.518 0.452 13.023 1.00 23.43 C ATOM 0 H TRP A 41 12.340 6.659 8.658 1.00 45.31 H new ATOM 0 HA TRP A 41 14.391 6.058 10.589 1.00 54.22 H new ATOM 0 HB2 TRP A 41 11.817 5.990 10.856 1.00 55.14 H new ATOM 0 HB3 TRP A 41 11.876 4.476 9.976 1.00 55.14 H new ATOM 0 HD1 TRP A 41 12.797 6.005 13.372 1.00 4.32 H new ATOM 0 HE1 TRP A 41 13.353 4.121 15.056 1.00 42.15 H new ATOM 0 HE3 TRP A 41 12.792 2.066 10.116 1.00 72.03 H new ATOM 0 HZ2 TRP A 41 13.728 1.334 14.959 1.00 30.21 H new ATOM 0 HZ3 TRP A 41 13.261 -0.188 10.988 1.00 35.01 H new ATOM 0 HH2 TRP A 41 13.718 -0.548 13.379 1.00 23.43 H new ATOM 658 N VAL A 42 14.073 4.242 7.916 1.00 52.54 N ATOM 659 CA VAL A 42 14.663 3.152 7.148 1.00 13.12 C ATOM 660 C VAL A 42 16.033 3.540 6.606 1.00 45.52 C ATOM 661 O VAL A 42 16.994 2.778 6.713 1.00 4.41 O ATOM 662 CB VAL A 42 13.756 2.738 5.974 1.00 44.04 C ATOM 663 CG1 VAL A 42 14.401 1.618 5.171 1.00 52.33 C ATOM 664 CG2 VAL A 42 12.385 2.320 6.481 1.00 33.02 C ATOM 0 H VAL A 42 13.419 4.822 7.391 1.00 52.54 H new ATOM 0 HA VAL A 42 14.772 2.308 7.829 1.00 13.12 H new ATOM 0 HB VAL A 42 13.627 3.598 5.316 1.00 44.04 H new ATOM 0 HG11 VAL A 42 13.746 1.338 4.346 1.00 52.33 H new ATOM 0 HG12 VAL A 42 15.358 1.958 4.776 1.00 52.33 H new ATOM 0 HG13 VAL A 42 14.561 0.754 5.816 1.00 52.33 H new ATOM 0 HG21 VAL A 42 11.758 2.031 5.638 1.00 33.02 H new ATOM 0 HG22 VAL A 42 12.491 1.475 7.161 1.00 33.02 H new ATOM 0 HG23 VAL A 42 11.922 3.154 7.008 1.00 33.02 H new ATOM 674 N VAL A 43 16.117 4.732 6.023 1.00 42.14 N ATOM 675 CA VAL A 43 17.371 5.224 5.464 1.00 22.42 C ATOM 676 C VAL A 43 18.395 5.490 6.562 1.00 14.33 C ATOM 677 O VAL A 43 19.601 5.395 6.337 1.00 10.40 O ATOM 678 CB VAL A 43 17.156 6.515 4.653 1.00 3.21 C ATOM 679 CG1 VAL A 43 18.445 6.932 3.962 1.00 44.42 C ATOM 680 CG2 VAL A 43 16.036 6.328 3.642 1.00 55.43 C ATOM 0 H VAL A 43 15.331 5.375 5.926 1.00 42.14 H new ATOM 0 HA VAL A 43 17.748 4.446 4.800 1.00 22.42 H new ATOM 0 HB VAL A 43 16.866 7.311 5.339 1.00 3.21 H new ATOM 0 HG11 VAL A 43 18.274 7.846 3.394 1.00 44.42 H new ATOM 0 HG12 VAL A 43 19.218 7.109 4.710 1.00 44.42 H new ATOM 0 HG13 VAL A 43 18.768 6.140 3.286 1.00 44.42 H new ATOM 0 HG21 VAL A 43 15.898 7.250 3.078 1.00 55.43 H new ATOM 0 HG22 VAL A 43 16.294 5.519 2.958 1.00 55.43 H new ATOM 0 HG23 VAL A 43 15.112 6.080 4.164 1.00 55.43 H new ATOM 690 N SER A 44 17.905 5.824 7.752 1.00 54.11 N ATOM 691 CA SER A 44 18.777 6.108 8.886 1.00 53.14 C ATOM 692 C SER A 44 19.459 4.836 9.378 1.00 64.41 C ATOM 693 O SER A 44 20.489 4.889 10.051 1.00 14.55 O ATOM 694 CB SER A 44 17.977 6.745 10.024 1.00 24.21 C ATOM 695 OG SER A 44 17.909 8.152 9.874 1.00 14.20 O ATOM 0 H SER A 44 16.909 5.905 7.956 1.00 54.11 H new ATOM 0 HA SER A 44 19.546 6.807 8.556 1.00 53.14 H new ATOM 0 HB2 SER A 44 16.970 6.329 10.042 1.00 24.21 H new ATOM 0 HB3 SER A 44 18.440 6.500 10.980 1.00 24.21 H new ATOM 0 HG SER A 44 17.072 8.393 9.424 1.00 14.20 H new ATOM 701 N LYS A 45 18.879 3.690 9.037 1.00 54.33 N ATOM 702 CA LYS A 45 19.429 2.402 9.441 1.00 3.34 C ATOM 703 C LYS A 45 20.332 1.831 8.353 1.00 24.52 C ATOM 704 O LYS A 45 20.589 0.627 8.316 1.00 24.12 O ATOM 705 CB LYS A 45 18.300 1.417 9.752 1.00 24.30 C ATOM 706 CG LYS A 45 17.570 1.718 11.049 1.00 21.33 C ATOM 707 CD LYS A 45 16.841 0.493 11.576 1.00 25.22 C ATOM 708 CE LYS A 45 17.743 -0.354 12.461 1.00 62.52 C ATOM 709 NZ LYS A 45 17.975 0.282 13.787 1.00 23.41 N ATOM 0 H LYS A 45 18.026 3.627 8.481 1.00 54.33 H new ATOM 0 HA LYS A 45 20.026 2.556 10.340 1.00 3.34 H new ATOM 0 HB2 LYS A 45 17.583 1.428 8.931 1.00 24.30 H new ATOM 0 HB3 LYS A 45 18.712 0.409 9.802 1.00 24.30 H new ATOM 0 HG2 LYS A 45 18.283 2.068 11.796 1.00 21.33 H new ATOM 0 HG3 LYS A 45 16.856 2.526 10.887 1.00 21.33 H new ATOM 0 HD2 LYS A 45 15.964 0.806 12.142 1.00 25.22 H new ATOM 0 HD3 LYS A 45 16.483 -0.107 10.739 1.00 25.22 H new ATOM 0 HE2 LYS A 45 17.293 -1.337 12.603 1.00 62.52 H new ATOM 0 HE3 LYS A 45 18.699 -0.511 11.961 1.00 62.52 H new ATOM 0 HZ1 LYS A 45 18.355 -0.424 14.449 1.00 23.41 H new ATOM 0 HZ2 LYS A 45 18.655 1.062 13.684 1.00 23.41 H new ATOM 0 HZ3 LYS A 45 17.076 0.653 14.156 1.00 23.41 H new ATOM 723 N ILE A 46 20.812 2.701 7.471 1.00 73.31 N ATOM 724 CA ILE A 46 21.688 2.282 6.384 1.00 21.32 C ATOM 725 C ILE A 46 23.065 2.925 6.509 1.00 11.31 C ATOM 726 O ILE A 46 24.039 2.452 5.924 1.00 24.12 O ATOM 727 CB ILE A 46 21.090 2.637 5.010 1.00 45.20 C ATOM 728 CG1 ILE A 46 19.633 2.178 4.929 1.00 22.10 C ATOM 729 CG2 ILE A 46 21.913 2.007 3.896 1.00 52.22 C ATOM 730 CD1 ILE A 46 18.971 2.500 3.608 1.00 54.10 C ATOM 0 H ILE A 46 20.609 3.700 7.488 1.00 73.31 H new ATOM 0 HA ILE A 46 21.787 1.199 6.458 1.00 21.32 H new ATOM 0 HB ILE A 46 21.117 3.720 4.887 1.00 45.20 H new ATOM 0 HG12 ILE A 46 19.590 1.102 5.095 1.00 22.10 H new ATOM 0 HG13 ILE A 46 19.067 2.648 5.734 1.00 22.10 H new ATOM 0 HG21 ILE A 46 21.478 2.267 2.931 1.00 52.22 H new ATOM 0 HG22 ILE A 46 22.936 2.379 3.945 1.00 52.22 H new ATOM 0 HG23 ILE A 46 21.915 0.923 4.013 1.00 52.22 H new ATOM 0 HD11 ILE A 46 17.940 2.146 3.622 1.00 54.10 H new ATOM 0 HD12 ILE A 46 18.982 3.578 3.449 1.00 54.10 H new ATOM 0 HD13 ILE A 46 19.513 2.008 2.800 1.00 54.10 H new ATOM 742 N LYS A 47 23.139 4.007 7.277 1.00 13.10 N ATOM 743 CA LYS A 47 24.396 4.716 7.483 1.00 64.42 C ATOM 744 C LYS A 47 25.305 3.946 8.436 1.00 33.23 C ATOM 745 O LYS A 47 26.521 4.135 8.437 1.00 53.12 O ATOM 746 CB LYS A 47 24.131 6.118 8.035 1.00 61.01 C ATOM 747 CG LYS A 47 22.989 6.839 7.340 1.00 33.05 C ATOM 748 CD LYS A 47 23.285 7.064 5.867 1.00 32.12 C ATOM 749 CE LYS A 47 24.285 8.192 5.666 1.00 53.15 C ATOM 750 NZ LYS A 47 23.670 9.527 5.906 1.00 44.22 N ATOM 0 H LYS A 47 22.342 4.412 7.768 1.00 13.10 H new ATOM 0 HA LYS A 47 24.898 4.801 6.519 1.00 64.42 H new ATOM 0 HB2 LYS A 47 23.909 6.044 9.100 1.00 61.01 H new ATOM 0 HB3 LYS A 47 25.038 6.715 7.939 1.00 61.01 H new ATOM 0 HG2 LYS A 47 22.074 6.256 7.443 1.00 33.05 H new ATOM 0 HG3 LYS A 47 22.813 7.798 7.827 1.00 33.05 H new ATOM 0 HD2 LYS A 47 23.677 6.146 5.429 1.00 32.12 H new ATOM 0 HD3 LYS A 47 22.360 7.298 5.340 1.00 32.12 H new ATOM 0 HE2 LYS A 47 25.129 8.054 6.342 1.00 53.15 H new ATOM 0 HE3 LYS A 47 24.680 8.151 4.651 1.00 53.15 H new ATOM 0 HZ1 LYS A 47 24.327 10.272 5.598 1.00 44.22 H new ATOM 0 HZ2 LYS A 47 22.783 9.603 5.368 1.00 44.22 H new ATOM 0 HZ3 LYS A 47 23.470 9.640 6.920 1.00 44.22 H new ATOM 764 N GLN A 48 24.706 3.077 9.245 1.00 1.40 N ATOM 765 CA GLN A 48 25.463 2.279 10.202 1.00 14.13 C ATOM 766 C GLN A 48 25.782 0.902 9.630 1.00 21.24 C ATOM 767 O GLN A 48 26.740 0.252 10.051 1.00 74.43 O ATOM 768 CB GLN A 48 24.679 2.133 11.508 1.00 25.02 C ATOM 769 CG GLN A 48 23.386 1.349 11.357 1.00 14.52 C ATOM 770 CD GLN A 48 22.615 1.239 12.658 1.00 21.01 C ATOM 771 OE1 GLN A 48 22.194 2.244 13.231 1.00 55.33 O ATOM 772 NE2 GLN A 48 22.427 0.013 13.133 1.00 54.15 N ATOM 0 H GLN A 48 23.700 2.908 9.256 1.00 1.40 H new ATOM 0 HA GLN A 48 26.402 2.794 10.405 1.00 14.13 H new ATOM 0 HB2 GLN A 48 25.310 1.639 12.247 1.00 25.02 H new ATOM 0 HB3 GLN A 48 24.449 3.125 11.897 1.00 25.02 H new ATOM 0 HG2 GLN A 48 22.759 1.831 10.607 1.00 14.52 H new ATOM 0 HG3 GLN A 48 23.613 0.349 10.988 1.00 14.52 H new ATOM 0 HE21 GLN A 48 22.793 -0.792 12.625 1.00 54.15 H new ATOM 0 HE22 GLN A 48 21.916 -0.123 14.005 1.00 54.15 H new ATOM 781 N ILE A 49 24.974 0.463 8.671 1.00 45.43 N ATOM 782 CA ILE A 49 25.172 -0.836 8.041 1.00 22.32 C ATOM 783 C ILE A 49 26.281 -0.778 6.996 1.00 24.14 C ATOM 784 O ILE A 49 27.372 -1.311 7.203 1.00 64.43 O ATOM 785 CB ILE A 49 23.879 -1.341 7.373 1.00 4.14 C ATOM 786 CG1 ILE A 49 22.747 -1.419 8.399 1.00 74.00 C ATOM 787 CG2 ILE A 49 24.112 -2.699 6.728 1.00 33.03 C ATOM 788 CD1 ILE A 49 23.040 -2.351 9.554 1.00 44.40 C ATOM 0 H ILE A 49 24.176 0.988 8.313 1.00 45.43 H new ATOM 0 HA ILE A 49 25.458 -1.529 8.832 1.00 22.32 H new ATOM 0 HB ILE A 49 23.590 -0.636 6.594 1.00 4.14 H new ATOM 0 HG12 ILE A 49 22.552 -0.420 8.789 1.00 74.00 H new ATOM 0 HG13 ILE A 49 21.836 -1.749 7.899 1.00 74.00 H new ATOM 0 HG21 ILE A 49 23.189 -3.043 6.260 1.00 33.03 H new ATOM 0 HG22 ILE A 49 24.892 -2.614 5.972 1.00 33.03 H new ATOM 0 HG23 ILE A 49 24.421 -3.415 7.489 1.00 33.03 H new ATOM 0 HD11 ILE A 49 22.194 -2.356 10.241 1.00 44.40 H new ATOM 0 HD12 ILE A 49 23.205 -3.359 9.175 1.00 44.40 H new ATOM 0 HD13 ILE A 49 23.932 -2.010 10.079 1.00 44.40 H new ATOM 800 N LEU A 50 25.996 -0.126 5.875 1.00 44.40 N ATOM 801 CA LEU A 50 26.971 0.005 4.797 1.00 33.00 C ATOM 802 C LEU A 50 28.063 1.003 5.168 1.00 12.11 C ATOM 803 O LEU A 50 29.183 0.928 4.665 1.00 1.42 O ATOM 804 CB LEU A 50 26.277 0.446 3.507 1.00 3.50 C ATOM 805 CG LEU A 50 25.096 -0.412 3.052 1.00 2.42 C ATOM 806 CD1 LEU A 50 24.411 0.218 1.849 1.00 22.41 C ATOM 807 CD2 LEU A 50 25.558 -1.825 2.727 1.00 52.31 C ATOM 0 H LEU A 50 25.098 0.320 5.688 1.00 44.40 H new ATOM 0 HA LEU A 50 27.434 -0.969 4.639 1.00 33.00 H new ATOM 0 HB2 LEU A 50 25.927 1.470 3.638 1.00 3.50 H new ATOM 0 HB3 LEU A 50 27.017 0.463 2.707 1.00 3.50 H new ATOM 0 HG LEU A 50 24.375 -0.466 3.867 1.00 2.42 H new ATOM 0 HD11 LEU A 50 23.573 -0.406 1.539 1.00 22.41 H new ATOM 0 HD12 LEU A 50 24.045 1.209 2.116 1.00 22.41 H new ATOM 0 HD13 LEU A 50 25.123 0.303 1.028 1.00 22.41 H new ATOM 0 HD21 LEU A 50 24.705 -2.422 2.405 1.00 52.31 H new ATOM 0 HD22 LEU A 50 26.299 -1.791 1.928 1.00 52.31 H new ATOM 0 HD23 LEU A 50 26.002 -2.276 3.615 1.00 52.31 H new ATOM 819 N GLY A 51 27.728 1.937 6.054 1.00 64.41 N ATOM 820 CA GLY A 51 28.692 2.935 6.479 1.00 10.00 C ATOM 821 C GLY A 51 28.754 4.119 5.535 1.00 4.42 C ATOM 822 O GLY A 51 29.722 4.881 5.547 1.00 23.43 O ATOM 0 H GLY A 51 26.807 2.020 6.484 1.00 64.41 H new ATOM 0 HA2 GLY A 51 28.432 3.284 7.478 1.00 10.00 H new ATOM 0 HA3 GLY A 51 29.679 2.477 6.548 1.00 10.00 H new ATOM 826 N ILE A 52 27.721 4.275 4.714 1.00 22.13 N ATOM 827 CA ILE A 52 27.664 5.375 3.760 1.00 74.25 C ATOM 828 C ILE A 52 27.504 6.714 4.472 1.00 22.51 C ATOM 829 O ILE A 52 26.842 6.804 5.506 1.00 50.50 O ATOM 830 CB ILE A 52 26.503 5.195 2.763 1.00 20.01 C ATOM 831 CG1 ILE A 52 26.605 6.226 1.637 1.00 71.52 C ATOM 832 CG2 ILE A 52 25.166 5.316 3.480 1.00 63.34 C ATOM 833 CD1 ILE A 52 27.860 6.089 0.804 1.00 24.33 C ATOM 0 H ILE A 52 26.912 3.654 4.690 1.00 22.13 H new ATOM 0 HA ILE A 52 28.607 5.368 3.214 1.00 74.25 H new ATOM 0 HB ILE A 52 26.570 4.199 2.325 1.00 20.01 H new ATOM 0 HG12 ILE A 52 25.735 6.130 0.987 1.00 71.52 H new ATOM 0 HG13 ILE A 52 26.572 7.227 2.068 1.00 71.52 H new ATOM 0 HG21 ILE A 52 24.355 5.187 2.763 1.00 63.34 H new ATOM 0 HG22 ILE A 52 25.095 4.548 4.250 1.00 63.34 H new ATOM 0 HG23 ILE A 52 25.088 6.300 3.941 1.00 63.34 H new ATOM 0 HD11 ILE A 52 27.865 6.852 0.025 1.00 24.33 H new ATOM 0 HD12 ILE A 52 28.735 6.215 1.441 1.00 24.33 H new ATOM 0 HD13 ILE A 52 27.885 5.101 0.344 1.00 24.33 H new ATOM 845 N LYS A 53 28.115 7.752 3.911 1.00 15.15 N ATOM 846 CA LYS A 53 28.039 9.088 4.490 1.00 11.31 C ATOM 847 C LYS A 53 26.797 9.824 3.999 1.00 54.50 C ATOM 848 O LYS A 53 26.687 10.158 2.819 1.00 50.41 O ATOM 849 CB LYS A 53 29.293 9.891 4.137 1.00 22.03 C ATOM 850 CG LYS A 53 30.586 9.118 4.335 1.00 74.12 C ATOM 851 CD LYS A 53 31.793 9.928 3.893 1.00 0.14 C ATOM 852 CE LYS A 53 31.919 9.960 2.378 1.00 22.20 C ATOM 853 NZ LYS A 53 33.218 10.543 1.942 1.00 63.43 N ATOM 0 H LYS A 53 28.668 7.694 3.056 1.00 15.15 H new ATOM 0 HA LYS A 53 27.974 8.984 5.573 1.00 11.31 H new ATOM 0 HB2 LYS A 53 29.227 10.213 3.098 1.00 22.03 H new ATOM 0 HB3 LYS A 53 29.321 10.793 4.749 1.00 22.03 H new ATOM 0 HG2 LYS A 53 30.693 8.848 5.386 1.00 74.12 H new ATOM 0 HG3 LYS A 53 30.545 8.187 3.770 1.00 74.12 H new ATOM 0 HD2 LYS A 53 31.708 10.946 4.274 1.00 0.14 H new ATOM 0 HD3 LYS A 53 32.698 9.500 4.325 1.00 0.14 H new ATOM 0 HE2 LYS A 53 31.825 8.948 1.984 1.00 22.20 H new ATOM 0 HE3 LYS A 53 31.100 10.543 1.958 1.00 22.20 H new ATOM 0 HZ1 LYS A 53 33.265 10.547 0.903 1.00 63.43 H new ATOM 0 HZ2 LYS A 53 33.297 11.518 2.296 1.00 63.43 H new ATOM 0 HZ3 LYS A 53 34.000 9.972 2.322 1.00 63.43 H new