USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 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 17 TYR OH : rot 165:sc= -0.0435 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -3.51! C(o=-3.6!,f=-3.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.98 K(o=-3,f=-5.8!) USER MOD Single : A 13 HIS : no HD1:sc= -0.195 X(o=-0.19,f=-0.019) USER MOD Single : A 14 ASN : amide:sc= -0.332 X(o=-0.33,f=-0.0076) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.871 K(o=-0.87,f=-0.12) USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0446) USER MOD Single : A 36 SER OG : rot 180:sc= -0.12 USER MOD Single : A 53 LYS NZ :NH3+ -124:sc= -0.573 (180deg=-3.8!) USER MOD Single : A 56 LYS NZ :NH3+ 162:sc= -0.0243 (180deg=-0.19) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 0.920 8.284 -3.551 1.00 5.35 N ATOM 39 CA VAL A 4 1.409 9.619 -3.873 1.00 45.52 C ATOM 40 C VAL A 4 0.277 10.640 -3.851 1.00 52.14 C ATOM 41 O VAL A 4 -0.884 10.299 -4.082 1.00 72.32 O ATOM 42 CB VAL A 4 2.086 9.650 -5.257 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.444 8.967 -5.204 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.193 8.996 -6.301 1.00 74.25 C ATOM 0 HA VAL A 4 2.143 9.879 -3.111 1.00 45.52 H new ATOM 0 HB VAL A 4 2.240 10.691 -5.543 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.906 8.999 -6.191 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.083 9.483 -4.487 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.317 7.929 -4.896 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.686 9.027 -7.272 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.006 7.959 -6.022 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.246 9.533 -6.358 1.00 74.25 H new ATOM 54 N ARG A 5 0.622 11.892 -3.571 1.00 24.13 N ATOM 55 CA ARG A 5 -0.366 12.962 -3.517 1.00 15.21 C ATOM 56 C ARG A 5 0.158 14.220 -4.203 1.00 32.42 C ATOM 57 O ARG A 5 1.367 14.435 -4.289 1.00 12.31 O ATOM 58 CB ARG A 5 -0.731 13.275 -2.065 1.00 13.41 C ATOM 59 CG ARG A 5 0.257 14.199 -1.373 1.00 5.20 C ATOM 60 CD ARG A 5 1.647 13.585 -1.315 1.00 11.11 C ATOM 61 NE ARG A 5 2.393 14.028 -0.141 1.00 23.40 N ATOM 62 CZ ARG A 5 2.084 13.679 1.102 1.00 63.22 C ATOM 63 NH1 ARG A 5 1.047 12.885 1.331 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.810 14.124 2.119 1.00 4.23 N ATOM 0 H ARG A 5 1.578 12.190 -3.378 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.259 12.626 -4.045 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.721 13.730 -2.038 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.795 12.341 -1.506 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.300 15.150 -1.903 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.090 14.413 -0.362 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.563 12.498 -1.302 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.199 13.851 -2.217 1.00 11.11 H new ATOM 0 HE ARG A 5 3.197 14.640 -0.284 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.486 12.542 0.552 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.811 12.618 2.287 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.608 14.736 1.947 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.570 13.854 3.073 1.00 4.23 H new ATOM 78 N ASP A 6 -0.760 15.049 -4.689 1.00 51.41 N ATOM 79 CA ASP A 6 -0.391 16.286 -5.367 1.00 61.20 C ATOM 80 C ASP A 6 -0.269 17.436 -4.372 1.00 34.20 C ATOM 81 O ASP A 6 -1.259 17.868 -3.783 1.00 22.31 O ATOM 82 CB ASP A 6 -1.425 16.632 -6.440 1.00 32.32 C ATOM 83 CG ASP A 6 -1.978 15.401 -7.130 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.183 15.395 -7.457 1.00 1.10 O ATOM 85 OD2 ASP A 6 -1.205 14.442 -7.343 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.765 14.886 -4.626 1.00 51.41 H new ATOM 0 HA ASP A 6 0.579 16.136 -5.842 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -2.244 17.188 -5.985 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -0.969 17.287 -7.182 1.00 32.32 H new ATOM 90 N ALA A 7 0.953 17.925 -4.188 1.00 44.54 N ATOM 91 CA ALA A 7 1.206 19.024 -3.265 1.00 31.34 C ATOM 92 C ALA A 7 2.312 19.936 -3.785 1.00 23.34 C ATOM 93 O ALA A 7 3.034 19.581 -4.717 1.00 10.40 O ATOM 94 CB ALA A 7 1.566 18.486 -1.888 1.00 73.55 C ATOM 0 H ALA A 7 1.784 17.577 -4.667 1.00 44.54 H new ATOM 0 HA ALA A 7 0.293 19.614 -3.185 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.752 19.318 -1.209 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.742 17.884 -1.506 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.462 17.870 -1.961 1.00 73.55 H new ATOM 100 N TYR A 8 2.440 21.110 -3.178 1.00 72.00 N ATOM 101 CA TYR A 8 3.457 22.073 -3.581 1.00 3.53 C ATOM 102 C TYR A 8 4.826 21.683 -3.031 1.00 63.13 C ATOM 103 O TYR A 8 5.077 21.791 -1.830 1.00 53.40 O ATOM 104 CB TYR A 8 3.082 23.476 -3.099 1.00 74.04 C ATOM 105 CG TYR A 8 2.343 24.294 -4.135 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.977 24.519 -4.025 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.011 24.842 -5.222 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.298 25.265 -4.968 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.341 25.591 -6.169 1.00 31.13 C ATOM 110 CZ TYR A 8 0.984 25.799 -6.038 1.00 21.21 C ATOM 111 OH TYR A 8 0.312 26.544 -6.981 1.00 41.15 O ATOM 0 H TYR A 8 1.851 21.418 -2.404 1.00 72.00 H new ATOM 0 HA TYR A 8 3.509 22.072 -4.670 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.463 23.391 -2.206 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.989 24.006 -2.809 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.436 24.103 -3.187 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.073 24.680 -5.329 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.765 25.429 -4.868 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.877 26.011 -7.007 1.00 31.13 H new ATOM 0 HH TYR A 8 0.942 26.847 -7.668 1.00 41.15 H new ATOM 121 N ILE A 9 5.705 21.231 -3.918 1.00 23.20 N ATOM 122 CA ILE A 9 7.049 20.826 -3.523 1.00 33.42 C ATOM 123 C ILE A 9 7.840 22.010 -2.975 1.00 11.44 C ATOM 124 O ILE A 9 7.631 23.150 -3.384 1.00 25.41 O ATOM 125 CB ILE A 9 7.821 20.209 -4.704 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.073 19.488 -4.200 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.192 21.284 -5.714 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.886 18.847 -5.304 1.00 31.21 C ATOM 0 H ILE A 9 5.511 21.136 -4.915 1.00 23.20 H new ATOM 0 HA ILE A 9 6.936 20.074 -2.742 1.00 33.42 H new ATOM 0 HB ILE A 9 7.179 19.480 -5.199 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.701 20.199 -3.663 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.777 18.720 -3.485 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.737 20.832 -6.543 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.285 21.757 -6.091 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.820 22.034 -5.233 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.758 18.354 -4.874 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.274 18.111 -5.826 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.212 19.613 -6.008 1.00 31.21 H new ATOM 140 N ALA A 10 8.750 21.727 -2.048 1.00 23.32 N ATOM 141 CA ALA A 10 9.576 22.767 -1.447 1.00 32.12 C ATOM 142 C ALA A 10 10.958 22.232 -1.088 1.00 53.24 C ATOM 143 O ALA A 10 11.086 21.137 -0.542 1.00 73.00 O ATOM 144 CB ALA A 10 8.892 23.337 -0.214 1.00 34.32 C ATOM 0 H ALA A 10 8.934 20.787 -1.697 1.00 23.32 H new ATOM 0 HA ALA A 10 9.703 23.564 -2.180 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.520 24.112 0.225 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.930 23.765 -0.497 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.735 22.542 0.515 1.00 34.32 H new ATOM 150 N GLN A 11 11.988 23.011 -1.399 1.00 45.11 N ATOM 151 CA GLN A 11 13.361 22.614 -1.111 1.00 42.22 C ATOM 152 C GLN A 11 13.508 22.183 0.345 1.00 4.13 C ATOM 153 O GLN A 11 12.715 22.554 1.211 1.00 10.31 O ATOM 154 CB GLN A 11 14.323 23.764 -1.414 1.00 62.51 C ATOM 155 CG GLN A 11 13.831 25.114 -0.917 1.00 14.52 C ATOM 156 CD GLN A 11 14.882 26.200 -1.044 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.753 26.340 -0.185 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.805 26.976 -2.118 1.00 51.20 N ATOM 0 H GLN A 11 11.898 23.921 -1.851 1.00 45.11 H new ATOM 0 HA GLN A 11 13.608 21.766 -1.750 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.289 23.548 -0.958 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.483 23.819 -2.491 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.944 25.404 -1.481 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.530 25.025 0.127 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.066 26.824 -2.805 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.485 27.724 -2.257 1.00 51.20 H new ATOM 167 N PRO A 12 14.545 21.380 0.623 1.00 25.12 N ATOM 168 CA PRO A 12 14.821 20.882 1.974 1.00 33.44 C ATOM 169 C PRO A 12 15.297 21.984 2.913 1.00 51.53 C ATOM 170 O PRO A 12 15.411 21.778 4.121 1.00 15.13 O ATOM 171 CB PRO A 12 15.932 19.851 1.752 1.00 64.03 C ATOM 172 CG PRO A 12 16.605 20.286 0.496 1.00 75.42 C ATOM 173 CD PRO A 12 15.531 20.898 -0.360 1.00 64.31 C ATOM 0 HA PRO A 12 13.929 20.472 2.447 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.629 19.834 2.590 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.525 18.845 1.655 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.395 21.007 0.706 1.00 75.42 H new ATOM 0 HG3 PRO A 12 17.072 19.441 -0.009 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.920 21.712 -0.972 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.095 20.167 -1.041 1.00 64.31 H new ATOM 181 N HIS A 13 15.571 23.157 2.350 1.00 20.30 N ATOM 182 CA HIS A 13 16.034 24.293 3.139 1.00 41.11 C ATOM 183 C HIS A 13 14.867 25.194 3.531 1.00 63.24 C ATOM 184 O HIS A 13 15.017 26.410 3.636 1.00 43.00 O ATOM 185 CB HIS A 13 17.072 25.097 2.354 1.00 74.54 C ATOM 186 CG HIS A 13 18.233 25.548 3.187 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.801 26.799 3.070 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.931 24.909 4.153 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.799 26.910 3.928 1.00 12.20 C ATOM 190 NE2 HIS A 13 19.899 25.776 4.598 1.00 72.22 N ATOM 0 H HIS A 13 15.480 23.345 1.352 1.00 20.30 H new ATOM 0 HA HIS A 13 16.495 23.908 4.049 1.00 41.11 H new ATOM 0 HB2 HIS A 13 17.442 24.489 1.528 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.588 25.970 1.916 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.759 23.904 4.509 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.426 27.779 4.059 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.584 25.577 5.327 1.00 72.22 H new ATOM 198 N ASN A 14 13.703 24.588 3.743 1.00 44.24 N ATOM 199 CA ASN A 14 12.509 25.336 4.121 1.00 10.33 C ATOM 200 C ASN A 14 12.283 26.513 3.178 1.00 72.31 C ATOM 201 O ASN A 14 12.507 27.668 3.543 1.00 70.12 O ATOM 202 CB ASN A 14 12.631 25.838 5.561 1.00 64.32 C ATOM 203 CG ASN A 14 11.300 26.281 6.135 1.00 42.10 C ATOM 204 OD1 ASN A 14 11.177 27.381 6.672 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.292 25.422 6.022 1.00 73.01 N ATOM 0 H ASN A 14 13.561 23.581 3.659 1.00 44.24 H new ATOM 0 HA ASN A 14 11.653 24.666 4.048 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.047 25.046 6.184 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.333 26.671 5.594 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.372 25.665 6.388 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.439 24.520 5.569 1.00 73.01 H new ATOM 212 N CYS A 15 11.838 26.213 1.963 1.00 23.22 N ATOM 213 CA CYS A 15 11.581 27.246 0.965 1.00 52.52 C ATOM 214 C CYS A 15 10.910 26.653 -0.270 1.00 64.23 C ATOM 215 O CYS A 15 10.911 25.438 -0.469 1.00 41.43 O ATOM 216 CB CYS A 15 12.887 27.937 0.568 1.00 4.23 C ATOM 217 SG CYS A 15 12.915 29.725 0.913 1.00 14.13 S ATOM 0 H CYS A 15 11.648 25.263 1.645 1.00 23.22 H new ATOM 0 HA CYS A 15 10.908 27.982 1.404 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.713 27.462 1.098 1.00 4.23 H new ATOM 0 HB3 CYS A 15 13.060 27.780 -0.497 1.00 4.23 H new ATOM 0 HG CYS A 15 14.060 30.220 0.546 1.00 14.13 H new ATOM 222 N VAL A 16 10.338 27.520 -1.100 1.00 5.22 N ATOM 223 CA VAL A 16 9.664 27.083 -2.317 1.00 34.21 C ATOM 224 C VAL A 16 10.641 27.002 -3.486 1.00 23.20 C ATOM 225 O VAL A 16 11.354 27.961 -3.780 1.00 3.23 O ATOM 226 CB VAL A 16 8.510 28.032 -2.691 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.396 27.950 -1.659 1.00 44.15 C ATOM 228 CG2 VAL A 16 9.018 29.460 -2.828 1.00 65.42 C ATOM 0 H VAL A 16 10.328 28.529 -0.952 1.00 5.22 H new ATOM 0 HA VAL A 16 9.258 26.092 -2.117 1.00 34.21 H new ATOM 0 HB VAL A 16 8.104 27.721 -3.654 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.589 28.627 -1.940 1.00 44.15 H new ATOM 0 HG12 VAL A 16 7.015 26.930 -1.616 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.784 28.234 -0.681 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.190 30.117 -3.093 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.451 29.785 -1.882 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.778 29.503 -3.608 1.00 65.42 H new ATOM 238 N TYR A 17 10.665 25.853 -4.150 1.00 10.42 N ATOM 239 CA TYR A 17 11.555 25.645 -5.286 1.00 71.41 C ATOM 240 C TYR A 17 11.363 26.737 -6.335 1.00 4.35 C ATOM 241 O TYR A 17 10.382 26.733 -7.081 1.00 21.23 O ATOM 242 CB TYR A 17 11.305 24.272 -5.912 1.00 51.22 C ATOM 243 CG TYR A 17 12.189 23.180 -5.350 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.547 23.139 -5.644 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.666 22.190 -4.527 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.357 22.144 -5.134 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.470 21.193 -4.012 1.00 33.02 C ATOM 248 CZ TYR A 17 13.814 21.173 -4.318 1.00 74.11 C ATOM 249 OH TYR A 17 14.619 20.180 -3.807 1.00 13.03 O ATOM 0 H TYR A 17 10.078 25.051 -3.922 1.00 10.42 H new ATOM 0 HA TYR A 17 12.582 25.690 -4.924 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.261 23.997 -5.760 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.464 24.338 -6.988 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.976 23.898 -6.282 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.613 22.201 -4.286 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.410 22.126 -5.373 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.048 20.432 -3.372 1.00 33.02 H new ATOM 0 HH TYR A 17 14.153 19.725 -3.075 1.00 13.03 H new ATOM 259 N HIS A 18 12.308 27.671 -6.387 1.00 2.15 N ATOM 260 CA HIS A 18 12.244 28.769 -7.344 1.00 25.13 C ATOM 261 C HIS A 18 12.571 28.281 -8.752 1.00 34.34 C ATOM 262 O HIS A 18 13.717 27.946 -9.055 1.00 5.11 O ATOM 263 CB HIS A 18 13.213 29.882 -6.941 1.00 63.44 C ATOM 264 CG HIS A 18 13.238 31.030 -7.900 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.481 32.171 -7.730 1.00 31.11 N ATOM 266 CD2 HIS A 18 13.937 31.212 -9.045 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.713 33.004 -8.730 1.00 22.43 C ATOM 268 NE2 HIS A 18 13.592 32.445 -9.542 1.00 54.14 N ATOM 0 H HIS A 18 13.126 27.689 -5.778 1.00 2.15 H new ATOM 0 HA HIS A 18 11.228 29.163 -7.341 1.00 25.13 H new ATOM 0 HB2 HIS A 18 12.939 30.251 -5.953 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.217 29.466 -6.859 1.00 63.44 H new ATOM 0 HD2 HIS A 18 14.636 30.517 -9.486 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.261 33.976 -8.861 1.00 22.43 H new ATOM 0 HE2 HIS A 18 13.956 32.861 -10.399 1.00 54.14 H new ATOM 276 N CYS A 19 11.557 28.244 -9.610 1.00 2.52 N ATOM 277 CA CYS A 19 11.734 27.796 -10.986 1.00 24.10 C ATOM 278 C CYS A 19 11.678 28.974 -11.953 1.00 23.20 C ATOM 279 O CYS A 19 10.825 29.853 -11.828 1.00 71.55 O ATOM 280 CB CYS A 19 10.662 26.769 -11.353 1.00 20.25 C ATOM 281 SG CYS A 19 8.956 27.400 -11.234 1.00 31.33 S ATOM 0 H CYS A 19 10.603 28.519 -9.376 1.00 2.52 H new ATOM 0 HA CYS A 19 12.716 27.330 -11.066 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.840 26.422 -12.371 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.764 25.903 -10.699 1.00 20.25 H new ATOM 286 N PHE A 20 12.593 28.986 -12.918 1.00 1.22 N ATOM 287 CA PHE A 20 12.647 30.057 -13.906 1.00 62.03 C ATOM 288 C PHE A 20 11.486 29.949 -14.890 1.00 32.04 C ATOM 289 O PHE A 20 10.917 30.958 -15.307 1.00 51.42 O ATOM 290 CB PHE A 20 13.977 30.013 -14.662 1.00 3.44 C ATOM 291 CG PHE A 20 15.159 30.400 -13.821 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.242 31.666 -13.260 1.00 33.41 C ATOM 293 CD2 PHE A 20 16.186 29.501 -13.589 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.329 32.025 -12.486 1.00 64.35 C ATOM 295 CE2 PHE A 20 17.275 29.854 -12.815 1.00 62.42 C ATOM 296 CZ PHE A 20 17.346 31.119 -12.262 1.00 23.52 C ATOM 0 H PHE A 20 13.306 28.267 -13.036 1.00 1.22 H new ATOM 0 HA PHE A 20 12.566 31.008 -13.380 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.132 29.006 -15.050 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.919 30.681 -15.522 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.449 32.379 -13.430 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.135 28.511 -14.018 1.00 62.53 H new ATOM 0 HE1 PHE A 20 16.383 33.014 -12.056 1.00 64.35 H new ATOM 0 HE2 PHE A 20 18.069 29.143 -12.642 1.00 62.42 H new ATOM 0 HZ PHE A 20 18.195 31.398 -11.656 1.00 23.52 H new ATOM 306 N ARG A 21 11.140 28.719 -15.256 1.00 72.23 N ATOM 307 CA ARG A 21 10.048 28.479 -16.192 1.00 64.43 C ATOM 308 C ARG A 21 9.424 27.106 -15.957 1.00 41.34 C ATOM 309 O ARG A 21 9.988 26.268 -15.254 1.00 12.13 O ATOM 310 CB ARG A 21 10.551 28.583 -17.632 1.00 13.25 C ATOM 311 CG ARG A 21 11.744 27.688 -17.928 1.00 71.02 C ATOM 312 CD ARG A 21 12.383 28.034 -19.264 1.00 12.14 C ATOM 313 NE ARG A 21 13.056 26.884 -19.863 1.00 75.33 N ATOM 314 CZ ARG A 21 13.347 26.795 -21.156 1.00 53.01 C ATOM 315 NH1 ARG A 21 13.027 27.782 -21.980 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 13.961 25.717 -21.625 1.00 72.12 N ATOM 0 H ARG A 21 11.600 27.873 -14.919 1.00 72.23 H new ATOM 0 HA ARG A 21 9.285 29.239 -16.026 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.738 28.326 -18.311 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.824 29.618 -17.838 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.483 27.790 -17.133 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.425 26.646 -17.935 1.00 71.02 H new ATOM 0 HD2 ARG A 21 11.618 28.403 -19.947 1.00 12.14 H new ATOM 0 HD3 ARG A 21 13.101 28.842 -19.124 1.00 12.14 H new ATOM 0 HE ARG A 21 13.317 26.107 -19.255 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.556 28.613 -21.622 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.252 27.711 -22.972 1.00 53.34 H new ATOM 0 HH21 ARG A 21 14.210 24.956 -20.993 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.184 25.649 -22.618 1.00 72.12 H new ATOM 330 N ASP A 22 8.256 26.885 -16.550 1.00 32.34 N ATOM 331 CA ASP A 22 7.554 25.615 -16.407 1.00 53.30 C ATOM 332 C ASP A 22 8.473 24.445 -16.746 1.00 14.34 C ATOM 333 O ASP A 22 8.535 23.459 -16.013 1.00 45.40 O ATOM 334 CB ASP A 22 6.319 25.586 -17.307 1.00 24.22 C ATOM 335 CG ASP A 22 5.336 24.503 -16.907 1.00 74.52 C ATOM 336 OD1 ASP A 22 4.127 24.803 -16.815 1.00 72.24 O ATOM 337 OD2 ASP A 22 5.775 23.354 -16.686 1.00 53.43 O1- ATOM 0 H ASP A 22 7.775 27.569 -17.134 1.00 32.34 H new ATOM 0 HA ASP A 22 7.239 25.518 -15.368 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.822 26.556 -17.269 1.00 24.22 H new ATOM 0 HB3 ASP A 22 6.629 25.427 -18.340 1.00 24.22 H new ATOM 342 N SER A 23 9.185 24.563 -17.862 1.00 23.20 N ATOM 343 CA SER A 23 10.098 23.514 -18.301 1.00 72.40 C ATOM 344 C SER A 23 11.046 23.113 -17.176 1.00 44.53 C ATOM 345 O SER A 23 11.438 21.951 -17.062 1.00 32.24 O ATOM 346 CB SER A 23 10.898 23.981 -19.517 1.00 11.41 C ATOM 347 OG SER A 23 11.662 22.920 -20.063 1.00 23.33 O ATOM 0 H SER A 23 9.147 25.375 -18.479 1.00 23.20 H new ATOM 0 HA SER A 23 9.505 22.643 -18.579 1.00 72.40 H new ATOM 0 HB2 SER A 23 10.219 24.372 -20.275 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.559 24.799 -19.229 1.00 11.41 H new ATOM 0 HG SER A 23 12.163 23.244 -20.840 1.00 23.33 H new ATOM 353 N TYR A 24 11.413 24.083 -16.346 1.00 12.22 N ATOM 354 CA TYR A 24 12.318 23.834 -15.231 1.00 20.13 C ATOM 355 C TYR A 24 11.667 22.925 -14.193 1.00 30.23 C ATOM 356 O TYR A 24 12.180 21.848 -13.885 1.00 61.42 O ATOM 357 CB TYR A 24 12.733 25.154 -14.579 1.00 13.24 C ATOM 358 CG TYR A 24 13.870 25.011 -13.591 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.632 24.606 -12.284 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.180 25.281 -13.966 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.667 24.474 -11.378 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.221 25.151 -13.067 1.00 2.14 C ATOM 363 CZ TYR A 24 15.959 24.747 -11.775 1.00 35.33 C ATOM 364 OH TYR A 24 16.993 24.618 -10.876 1.00 25.32 O ATOM 0 H TYR A 24 11.097 25.050 -16.425 1.00 12.22 H new ATOM 0 HA TYR A 24 13.204 23.334 -15.621 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.026 25.858 -15.358 1.00 13.24 H new ATOM 0 HB3 TYR A 24 11.871 25.584 -14.069 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.621 24.391 -11.971 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.388 25.598 -14.977 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.465 24.159 -10.365 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.234 25.365 -13.374 1.00 2.14 H new ATOM 0 HH TYR A 24 17.839 24.847 -11.315 1.00 25.32 H new ATOM 374 N CYS A 25 10.533 23.364 -13.659 1.00 2.20 N ATOM 375 CA CYS A 25 9.809 22.593 -12.656 1.00 1.24 C ATOM 376 C CYS A 25 9.382 21.239 -13.217 1.00 44.44 C ATOM 377 O CYS A 25 9.373 20.235 -12.505 1.00 64.14 O ATOM 378 CB CYS A 25 8.581 23.367 -12.175 1.00 55.10 C ATOM 379 SG CYS A 25 7.499 22.423 -11.054 1.00 3.34 S ATOM 0 H CYS A 25 10.095 24.252 -13.905 1.00 2.20 H new ATOM 0 HA CYS A 25 10.477 22.424 -11.811 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.912 24.272 -11.666 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.001 23.682 -13.042 1.00 55.10 H new ATOM 384 N ASN A 26 9.029 21.219 -14.498 1.00 22.11 N ATOM 385 CA ASN A 26 8.599 19.989 -15.154 1.00 51.12 C ATOM 386 C ASN A 26 9.656 18.898 -15.006 1.00 34.54 C ATOM 387 O ASN A 26 9.381 17.824 -14.470 1.00 70.34 O ATOM 388 CB ASN A 26 8.321 20.248 -16.636 1.00 71.33 C ATOM 389 CG ASN A 26 7.864 18.999 -17.365 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.671 18.801 -17.592 1.00 1.52 O ATOM 391 ND2 ASN A 26 8.815 18.149 -17.735 1.00 31.15 N ATOM 0 H ASN A 26 9.032 22.040 -15.103 1.00 22.11 H new ATOM 0 HA ASN A 26 7.681 19.650 -14.673 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.558 21.020 -16.730 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.224 20.633 -17.111 1.00 71.33 H new ATOM 0 HD21 ASN A 26 8.568 17.291 -18.229 1.00 31.15 H new ATOM 0 HD22 ASN A 26 9.792 18.354 -17.526 1.00 31.15 H new ATOM 398 N ASP A 27 10.862 19.181 -15.484 1.00 73.45 N ATOM 399 CA ASP A 27 11.960 18.224 -15.403 1.00 23.42 C ATOM 400 C ASP A 27 12.457 18.087 -13.968 1.00 71.33 C ATOM 401 O ASP A 27 12.848 17.001 -13.536 1.00 41.22 O ATOM 402 CB ASP A 27 13.109 18.657 -16.315 1.00 52.13 C ATOM 403 CG ASP A 27 13.739 17.489 -17.048 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.011 16.790 -17.784 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.957 17.275 -16.887 1.00 31.31 O1- ATOM 0 H ASP A 27 11.105 20.065 -15.932 1.00 73.45 H new ATOM 0 HA ASP A 27 11.589 17.254 -15.734 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.739 19.381 -17.041 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.870 19.162 -15.720 1.00 52.13 H new ATOM 410 N LEU A 28 12.440 19.194 -13.233 1.00 23.52 N ATOM 411 CA LEU A 28 12.890 19.197 -11.845 1.00 55.10 C ATOM 412 C LEU A 28 12.082 18.211 -11.008 1.00 23.14 C ATOM 413 O LEU A 28 12.608 17.585 -10.086 1.00 42.44 O ATOM 414 CB LEU A 28 12.771 20.603 -11.254 1.00 32.10 C ATOM 415 CG LEU A 28 12.712 20.686 -9.728 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.936 20.031 -9.109 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.596 22.135 -9.278 1.00 72.21 C ATOM 0 H LEU A 28 12.120 20.100 -13.575 1.00 23.52 H new ATOM 0 HA LEU A 28 13.935 18.888 -11.827 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.621 21.193 -11.598 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.873 21.071 -11.658 1.00 32.10 H new ATOM 0 HG LEU A 28 11.827 20.148 -9.388 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.876 20.100 -8.023 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.976 18.982 -9.404 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.835 20.540 -9.456 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.555 22.176 -8.190 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.462 22.696 -9.630 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.688 22.573 -9.692 1.00 72.21 H new ATOM 429 N CYS A 29 10.801 18.074 -11.336 1.00 51.22 N ATOM 430 CA CYS A 29 9.920 17.163 -10.616 1.00 63.43 C ATOM 431 C CYS A 29 10.266 15.711 -10.929 1.00 20.21 C ATOM 432 O CYS A 29 10.178 14.841 -10.063 1.00 33.23 O ATOM 433 CB CYS A 29 8.460 17.441 -10.979 1.00 20.01 C ATOM 434 SG CYS A 29 7.695 18.783 -10.012 1.00 33.41 S ATOM 0 H CYS A 29 10.350 18.583 -12.096 1.00 51.22 H new ATOM 0 HA CYS A 29 10.060 17.329 -9.548 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.402 17.692 -12.038 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.881 16.529 -10.835 1.00 20.01 H new ATOM 439 N ILE A 30 10.661 15.457 -12.173 1.00 12.34 N ATOM 440 CA ILE A 30 11.023 14.111 -12.600 1.00 45.22 C ATOM 441 C ILE A 30 12.186 13.568 -11.777 1.00 64.52 C ATOM 442 O ILE A 30 12.188 12.403 -11.377 1.00 13.44 O ATOM 443 CB ILE A 30 11.402 14.077 -14.092 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.272 14.662 -14.941 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.716 12.653 -14.526 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.657 14.887 -16.386 1.00 15.13 C ATOM 0 H ILE A 30 10.738 16.166 -12.902 1.00 12.34 H new ATOM 0 HA ILE A 30 10.146 13.483 -12.443 1.00 45.22 H new ATOM 0 HB ILE A 30 12.294 14.686 -14.239 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.414 13.991 -14.902 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.955 15.610 -14.506 1.00 10.24 H new ATOM 0 HG21 ILE A 30 11.982 12.645 -15.583 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.550 12.269 -13.939 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.841 12.023 -14.368 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.808 15.303 -16.928 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.495 15.582 -16.435 1.00 15.13 H new ATOM 0 HD13 ILE A 30 10.946 13.938 -16.838 1.00 15.13 H new ATOM 458 N LYS A 31 13.175 14.419 -11.529 1.00 23.12 N ATOM 459 CA LYS A 31 14.346 14.026 -10.752 1.00 75.12 C ATOM 460 C LYS A 31 13.942 13.571 -9.352 1.00 3.30 C ATOM 461 O LYS A 31 14.539 12.651 -8.793 1.00 63.15 O ATOM 462 CB LYS A 31 15.334 15.192 -10.655 1.00 61.44 C ATOM 463 CG LYS A 31 16.666 14.809 -10.035 1.00 15.25 C ATOM 464 CD LYS A 31 17.829 15.465 -10.762 1.00 20.24 C ATOM 465 CE LYS A 31 18.175 16.815 -10.154 1.00 64.52 C ATOM 466 NZ LYS A 31 18.906 16.671 -8.865 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.190 15.386 -11.854 1.00 23.12 H new ATOM 0 HA LYS A 31 14.827 13.191 -11.262 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.509 15.593 -11.653 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.884 15.991 -10.065 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.678 15.104 -8.986 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.783 13.726 -10.062 1.00 15.25 H new ATOM 0 HD2 LYS A 31 18.701 14.812 -10.720 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.576 15.593 -11.815 1.00 20.24 H new ATOM 0 HE2 LYS A 31 18.785 17.384 -10.856 1.00 64.52 H new ATOM 0 HE3 LYS A 31 17.260 17.385 -9.991 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.257 17.601 -8.559 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 18.263 16.288 -8.142 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 19.709 16.023 -8.992 1.00 24.12 H new ATOM 480 N HIS A 32 12.926 14.222 -8.794 1.00 44.41 N ATOM 481 CA HIS A 32 12.442 13.881 -7.461 1.00 31.42 C ATOM 482 C HIS A 32 11.653 12.576 -7.486 1.00 3.24 C ATOM 483 O HIS A 32 11.623 11.837 -6.503 1.00 61.32 O ATOM 484 CB HIS A 32 11.567 15.008 -6.910 1.00 45.40 C ATOM 485 CG HIS A 32 12.347 16.207 -6.463 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.238 16.747 -5.199 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.253 16.968 -7.120 1.00 34.41 C ATOM 488 CE1 HIS A 32 13.042 17.791 -5.098 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.669 17.947 -6.250 1.00 13.13 N ATOM 0 H HIS A 32 12.423 14.987 -9.243 1.00 44.41 H new ATOM 0 HA HIS A 32 13.307 13.750 -6.810 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.855 15.313 -7.677 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.986 14.628 -6.069 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.587 16.831 -8.138 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.165 18.411 -4.222 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.351 18.676 -6.460 1.00 13.13 H new ATOM 497 N GLY A 33 11.012 12.299 -8.619 1.00 33.31 N ATOM 498 CA GLY A 33 10.231 11.083 -8.749 1.00 61.22 C ATOM 499 C GLY A 33 8.767 11.362 -9.028 1.00 53.41 C ATOM 500 O GLY A 33 7.892 10.610 -8.600 1.00 65.43 O ATOM 0 H GLY A 33 11.020 12.894 -9.447 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.642 10.475 -9.555 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.318 10.499 -7.833 1.00 61.22 H new ATOM 504 N ALA A 34 8.499 12.447 -9.748 1.00 30.25 N ATOM 505 CA ALA A 34 7.132 12.823 -10.084 1.00 10.41 C ATOM 506 C ALA A 34 6.859 12.628 -11.571 1.00 5.44 C ATOM 507 O ALA A 34 7.784 12.457 -12.364 1.00 62.42 O ATOM 508 CB ALA A 34 6.868 14.266 -9.681 1.00 71.43 C ATOM 0 H ALA A 34 9.212 13.081 -10.110 1.00 30.25 H new ATOM 0 HA ALA A 34 6.455 12.173 -9.529 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.843 14.534 -9.938 1.00 71.43 H new ATOM 0 HB2 ALA A 34 7.013 14.376 -8.606 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.558 14.924 -10.210 1.00 71.43 H new ATOM 514 N GLU A 35 5.582 12.655 -11.942 1.00 44.45 N ATOM 515 CA GLU A 35 5.189 12.480 -13.335 1.00 40.10 C ATOM 516 C GLU A 35 5.519 13.725 -14.155 1.00 65.31 C ATOM 517 O GLU A 35 6.008 13.628 -15.281 1.00 72.03 O ATOM 518 CB GLU A 35 3.692 12.176 -13.432 1.00 4.44 C ATOM 519 CG GLU A 35 3.376 10.916 -14.219 1.00 71.32 C ATOM 520 CD GLU A 35 3.481 11.123 -15.718 1.00 53.52 C ATOM 521 OE1 GLU A 35 2.428 11.273 -16.371 1.00 70.20 O ATOM 522 OE2 GLU A 35 4.617 11.133 -16.237 1.00 34.44 O1- ATOM 0 H GLU A 35 4.804 12.796 -11.298 1.00 44.45 H new ATOM 0 HA GLU A 35 5.751 11.639 -13.740 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.284 12.078 -12.426 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.188 13.022 -13.899 1.00 4.44 H new ATOM 0 HG2 GLU A 35 4.059 10.122 -13.917 1.00 71.32 H new ATOM 0 HG3 GLU A 35 2.369 10.581 -13.972 1.00 71.32 H new ATOM 529 N SER A 36 5.249 14.893 -13.581 1.00 34.42 N ATOM 530 CA SER A 36 5.514 16.157 -14.259 1.00 13.32 C ATOM 531 C SER A 36 5.545 17.311 -13.263 1.00 32.22 C ATOM 532 O SER A 36 5.411 17.109 -12.056 1.00 5.00 O ATOM 533 CB SER A 36 4.450 16.418 -15.328 1.00 42.31 C ATOM 534 OG SER A 36 3.146 16.331 -14.782 1.00 73.25 O ATOM 0 H SER A 36 4.847 14.991 -12.649 1.00 34.42 H new ATOM 0 HA SER A 36 6.491 16.088 -14.738 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.601 17.407 -15.762 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.558 15.695 -16.137 1.00 42.31 H new ATOM 0 HG SER A 36 2.485 16.503 -15.485 1.00 73.25 H new ATOM 540 N GLY A 37 5.722 18.525 -13.778 1.00 23.42 N ATOM 541 CA GLY A 37 5.767 19.694 -12.920 1.00 64.32 C ATOM 542 C GLY A 37 5.516 20.982 -13.681 1.00 62.21 C ATOM 543 O GLY A 37 5.923 21.116 -14.835 1.00 53.32 O ATOM 0 H GLY A 37 5.835 18.719 -14.773 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.022 19.591 -12.131 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.741 19.747 -12.434 1.00 64.32 H new ATOM 547 N GLU A 38 4.845 21.929 -13.035 1.00 4.13 N ATOM 548 CA GLU A 38 4.539 23.210 -13.661 1.00 53.53 C ATOM 549 C GLU A 38 4.637 24.347 -12.648 1.00 45.35 C ATOM 550 O GLU A 38 4.487 24.136 -11.444 1.00 50.04 O ATOM 551 CB GLU A 38 3.139 23.180 -14.277 1.00 5.33 C ATOM 552 CG GLU A 38 2.020 23.257 -13.250 1.00 62.52 C ATOM 553 CD GLU A 38 0.650 23.037 -13.863 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.581 22.460 -14.968 1.00 32.51 O ATOM 555 OE2 GLU A 38 -0.351 23.442 -13.237 1.00 42.11 O1- ATOM 0 H GLU A 38 4.503 21.834 -12.079 1.00 4.13 H new ATOM 0 HA GLU A 38 5.271 23.385 -14.449 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.040 24.013 -14.973 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.026 22.264 -14.857 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.191 22.510 -12.475 1.00 62.52 H new ATOM 0 HG3 GLU A 38 2.044 24.232 -12.764 1.00 62.52 H new ATOM 562 N CYS A 39 4.890 25.553 -13.145 1.00 32.53 N ATOM 563 CA CYS A 39 5.010 26.725 -12.286 1.00 61.25 C ATOM 564 C CYS A 39 3.640 27.334 -12.002 1.00 34.24 C ATOM 565 O CYS A 39 2.738 27.280 -12.839 1.00 51.12 O ATOM 566 CB CYS A 39 5.920 27.769 -12.936 1.00 4.32 C ATOM 567 SG CYS A 39 7.688 27.332 -12.911 1.00 13.33 S ATOM 0 H CYS A 39 5.016 25.744 -14.139 1.00 32.53 H new ATOM 0 HA CYS A 39 5.450 26.408 -11.341 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.607 27.915 -13.970 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.785 28.722 -12.425 1.00 4.32 H new ATOM 695 N ALA A 48 6.265 29.477 -7.888 1.00 25.22 N ATOM 696 CA ALA A 48 6.616 28.237 -7.208 1.00 20.31 C ATOM 697 C ALA A 48 6.540 27.049 -8.161 1.00 62.03 C ATOM 698 O ALA A 48 5.935 27.134 -9.230 1.00 5.43 O ATOM 699 CB ALA A 48 5.704 28.015 -6.011 1.00 11.11 C ATOM 0 HA ALA A 48 7.644 28.322 -6.856 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.978 27.085 -5.513 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.811 28.846 -5.313 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.669 27.955 -6.348 1.00 11.11 H new ATOM 705 N CYS A 49 7.158 25.940 -7.767 1.00 64.13 N ATOM 706 CA CYS A 49 7.163 24.734 -8.587 1.00 15.45 C ATOM 707 C CYS A 49 6.153 23.717 -8.062 1.00 75.41 C ATOM 708 O CYS A 49 6.239 23.276 -6.916 1.00 63.42 O ATOM 709 CB CYS A 49 8.561 24.114 -8.612 1.00 71.42 C ATOM 710 SG CYS A 49 8.636 22.481 -9.415 1.00 55.34 S ATOM 0 H CYS A 49 7.662 25.852 -6.885 1.00 64.13 H new ATOM 0 HA CYS A 49 6.879 25.013 -9.602 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.239 24.793 -9.130 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.924 24.021 -7.588 1.00 71.42 H new ATOM 715 N TRP A 50 5.199 23.349 -8.909 1.00 1.42 N ATOM 716 CA TRP A 50 4.172 22.384 -8.531 1.00 74.15 C ATOM 717 C TRP A 50 4.527 20.988 -9.034 1.00 11.11 C ATOM 718 O TRP A 50 5.004 20.825 -10.157 1.00 1.23 O ATOM 719 CB TRP A 50 2.812 22.809 -9.087 1.00 4.25 C ATOM 720 CG TRP A 50 1.776 21.731 -9.011 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.568 20.727 -9.913 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.802 21.549 -7.976 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.526 19.932 -9.502 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.039 20.415 -8.316 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.502 22.233 -6.795 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.004 19.953 -7.517 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.532 21.773 -6.003 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.275 20.642 -6.367 1.00 20.44 C ATOM 0 H TRP A 50 5.115 23.704 -9.862 1.00 1.42 H new ATOM 0 HA TRP A 50 4.118 22.356 -7.443 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.459 23.681 -8.537 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.932 23.115 -10.126 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.139 20.580 -10.818 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.172 19.115 -9.999 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.069 23.106 -6.507 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.578 19.082 -7.796 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.772 22.294 -5.088 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.078 20.308 -5.727 1.00 20.44 H new ATOM 739 N CYS A 51 4.290 19.984 -8.196 1.00 52.11 N ATOM 740 CA CYS A 51 4.584 18.603 -8.554 1.00 24.11 C ATOM 741 C CYS A 51 3.331 17.738 -8.460 1.00 3.13 C ATOM 742 O CYS A 51 2.565 17.838 -7.503 1.00 42.43 O ATOM 743 CB CYS A 51 5.676 18.038 -7.643 1.00 64.12 C ATOM 744 SG CYS A 51 7.360 18.586 -8.073 1.00 12.42 S ATOM 0 H CYS A 51 3.895 20.102 -7.263 1.00 52.11 H new ATOM 0 HA CYS A 51 4.938 18.590 -9.585 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.462 18.328 -6.614 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.639 16.949 -7.681 1.00 64.12 H new ATOM 749 N VAL A 52 3.129 16.887 -9.462 1.00 54.44 N ATOM 750 CA VAL A 52 1.971 16.003 -9.493 1.00 1.41 C ATOM 751 C VAL A 52 2.314 14.627 -8.934 1.00 35.23 C ATOM 752 O VAL A 52 3.438 14.148 -9.082 1.00 32.43 O ATOM 753 CB VAL A 52 1.425 15.842 -10.924 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.510 15.323 -11.855 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.217 14.918 -10.932 1.00 52.22 C ATOM 0 H VAL A 52 3.753 16.792 -10.263 1.00 54.44 H new ATOM 0 HA VAL A 52 1.205 16.464 -8.870 1.00 1.41 H new ATOM 0 HB VAL A 52 1.108 16.820 -11.285 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.105 15.216 -12.861 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.342 16.027 -11.872 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.861 14.354 -11.500 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.156 14.816 -11.951 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.506 13.938 -10.551 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.566 15.337 -10.300 1.00 52.22 H new ATOM 765 N LYS A 53 1.337 13.994 -8.292 1.00 51.52 N ATOM 766 CA LYS A 53 1.535 12.671 -7.712 1.00 13.22 C ATOM 767 C LYS A 53 2.914 12.558 -7.070 1.00 64.34 C ATOM 768 O LYS A 53 3.600 11.547 -7.225 1.00 33.52 O ATOM 769 CB LYS A 53 1.369 11.592 -8.783 1.00 33.14 C ATOM 770 CG LYS A 53 2.408 11.668 -9.889 1.00 4.22 C ATOM 771 CD LYS A 53 2.522 10.351 -10.638 1.00 55.13 C ATOM 772 CE LYS A 53 3.926 9.775 -10.543 1.00 4.23 C ATOM 773 NZ LYS A 53 4.272 8.957 -11.738 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.401 14.376 -8.161 1.00 51.52 H new ATOM 0 HA LYS A 53 0.781 12.525 -6.938 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.425 10.611 -8.311 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.375 11.678 -9.223 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.141 12.462 -10.586 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.376 11.930 -9.463 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.806 9.637 -10.231 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.260 10.503 -11.685 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.645 10.587 -10.438 1.00 4.23 H new ATOM 0 HE3 LYS A 53 4.006 9.160 -9.646 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.551 8.002 -11.436 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.446 8.894 -12.367 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 5.062 9.403 -12.247 1.00 64.11 H new ATOM 787 N LEU A 54 3.312 13.599 -6.349 1.00 73.42 N ATOM 788 CA LEU A 54 4.610 13.616 -5.681 1.00 32.35 C ATOM 789 C LEU A 54 4.617 12.675 -4.481 1.00 41.42 C ATOM 790 O LEU A 54 3.698 12.665 -3.663 1.00 13.33 O ATOM 791 CB LEU A 54 4.956 15.037 -5.232 1.00 4.33 C ATOM 792 CG LEU A 54 6.446 15.362 -5.123 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.126 15.204 -6.474 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.647 16.771 -4.585 1.00 71.44 C ATOM 0 H LEU A 54 2.756 14.443 -6.211 1.00 73.42 H new ATOM 0 HA LEU A 54 5.362 13.273 -6.392 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.502 15.738 -5.932 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.494 15.212 -4.260 1.00 4.33 H new ATOM 0 HG LEU A 54 6.901 14.660 -4.425 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.186 15.439 -6.378 1.00 41.40 H new ATOM 0 HD12 LEU A 54 7.012 14.177 -6.821 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.668 15.882 -7.194 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.713 16.985 -4.514 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.177 17.488 -5.258 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.195 16.851 -3.597 1.00 71.44 H new ATOM 806 N PRO A 55 5.682 11.866 -4.371 1.00 2.22 N ATOM 807 CA PRO A 55 5.835 10.907 -3.272 1.00 52.23 C ATOM 808 C PRO A 55 6.097 11.594 -1.936 1.00 61.32 C ATOM 809 O PRO A 55 6.736 12.645 -1.881 1.00 73.55 O ATOM 810 CB PRO A 55 7.052 10.077 -3.693 1.00 12.32 C ATOM 811 CG PRO A 55 7.829 10.975 -4.593 1.00 4.22 C ATOM 812 CD PRO A 55 6.815 11.824 -5.309 1.00 52.32 C ATOM 0 HA PRO A 55 4.932 10.317 -3.117 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.643 9.775 -2.829 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.750 9.165 -4.208 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.523 11.593 -4.023 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.424 10.398 -5.301 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.201 12.822 -5.517 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.529 11.387 -6.266 1.00 52.32 H new ATOM 820 N LYS A 56 5.599 10.994 -0.860 1.00 71.02 N ATOM 821 CA LYS A 56 5.780 11.546 0.476 1.00 11.21 C ATOM 822 C LYS A 56 7.260 11.656 0.825 1.00 14.11 C ATOM 823 O LYS A 56 7.667 12.543 1.575 1.00 22.21 O ATOM 824 CB LYS A 56 5.065 10.674 1.512 1.00 30.52 C ATOM 825 CG LYS A 56 3.556 10.846 1.516 1.00 75.11 C ATOM 826 CD LYS A 56 2.850 9.564 1.924 1.00 40.13 C ATOM 827 CE LYS A 56 2.806 9.410 3.437 1.00 75.31 C ATOM 828 NZ LYS A 56 1.867 10.379 4.066 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.066 10.125 -0.888 1.00 71.02 H new ATOM 0 HA LYS A 56 5.347 12.546 0.489 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.302 9.628 1.319 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.452 10.911 2.503 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.282 11.648 2.202 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.221 11.147 0.524 1.00 75.11 H new ATOM 0 HD2 LYS A 56 1.835 9.564 1.527 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.364 8.709 1.485 1.00 40.13 H new ATOM 0 HE2 LYS A 56 2.503 8.394 3.690 1.00 75.31 H new ATOM 0 HE3 LYS A 56 3.806 9.555 3.846 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 1.630 10.059 5.027 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 2.316 11.316 4.114 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 0.999 10.440 3.497 1.00 44.22 H new ATOM 842 N SER A 57 8.062 10.751 0.273 1.00 2.13 N ATOM 843 CA SER A 57 9.499 10.746 0.527 1.00 33.33 C ATOM 844 C SER A 57 10.102 12.121 0.262 1.00 62.13 C ATOM 845 O SER A 57 11.017 12.555 0.960 1.00 23.33 O ATOM 846 CB SER A 57 10.188 9.696 -0.346 1.00 1.10 C ATOM 847 OG SER A 57 10.012 8.394 0.186 1.00 53.21 O ATOM 0 H SER A 57 7.742 10.012 -0.353 1.00 2.13 H new ATOM 0 HA SER A 57 9.657 10.496 1.576 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.783 9.737 -1.357 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.252 9.921 -0.420 1.00 1.10 H new ATOM 0 HG SER A 57 10.460 7.741 -0.391 1.00 53.21 H new ATOM 853 N GLU A 58 9.582 12.802 -0.755 1.00 1.11 N ATOM 854 CA GLU A 58 10.070 14.128 -1.115 1.00 12.11 C ATOM 855 C GLU A 58 9.517 15.188 -0.166 1.00 61.31 C ATOM 856 O GLU A 58 8.461 15.021 0.444 1.00 74.24 O ATOM 857 CB GLU A 58 9.682 14.466 -2.556 1.00 23.11 C ATOM 858 CG GLU A 58 10.349 13.577 -3.591 1.00 44.10 C ATOM 859 CD GLU A 58 11.856 13.745 -3.620 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.368 14.638 -2.913 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.523 12.984 -4.353 1.00 73.13 O1- ATOM 0 H GLU A 58 8.824 12.457 -1.343 1.00 1.11 H new ATOM 0 HA GLU A 58 11.157 14.121 -1.031 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.600 14.383 -2.661 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.943 15.505 -2.759 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.107 12.535 -3.380 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.943 13.805 -4.576 1.00 44.10 H new ATOM 868 N PRO A 59 10.248 16.305 -0.036 1.00 2.13 N ATOM 869 CA PRO A 59 9.851 17.413 0.837 1.00 51.42 C ATOM 870 C PRO A 59 8.629 18.157 0.310 1.00 2.41 C ATOM 871 O PRO A 59 8.279 18.043 -0.865 1.00 14.50 O ATOM 872 CB PRO A 59 11.078 18.328 0.829 1.00 51.43 C ATOM 873 CG PRO A 59 11.764 18.031 -0.460 1.00 64.20 C ATOM 874 CD PRO A 59 11.518 16.572 -0.732 1.00 62.41 C ATOM 0 HA PRO A 59 9.566 17.067 1.831 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.790 19.377 0.891 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.729 18.125 1.680 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.368 18.650 -1.265 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.831 18.241 -0.392 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.441 16.370 -1.800 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.326 15.950 -0.347 1.00 62.41 H new ATOM 882 N ILE A 60 7.983 18.919 1.186 1.00 53.33 N ATOM 883 CA ILE A 60 6.800 19.683 0.808 1.00 20.21 C ATOM 884 C ILE A 60 6.689 20.965 1.625 1.00 2.51 C ATOM 885 O ILE A 60 7.133 21.024 2.772 1.00 30.11 O ATOM 886 CB ILE A 60 5.513 18.856 0.993 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.465 18.257 2.400 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.431 17.761 -0.059 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.194 17.488 2.685 1.00 71.21 C ATOM 0 H ILE A 60 8.259 19.024 2.162 1.00 53.33 H new ATOM 0 HA ILE A 60 6.911 19.936 -0.246 1.00 20.21 H new ATOM 0 HB ILE A 60 4.654 19.515 0.869 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.319 17.593 2.533 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.567 19.059 3.131 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.516 17.186 0.085 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.424 18.210 -1.052 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.293 17.101 0.035 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.228 17.091 3.700 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.336 18.153 2.584 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.100 16.665 1.977 1.00 71.21 H new ATOM 901 N LYS A 61 6.091 21.990 1.028 1.00 32.50 N ATOM 902 CA LYS A 61 5.917 23.273 1.700 1.00 54.02 C ATOM 903 C LYS A 61 5.151 23.102 3.008 1.00 22.45 C ATOM 904 O LYS A 61 4.128 22.417 3.055 1.00 4.10 O ATOM 905 CB LYS A 61 5.178 24.254 0.788 1.00 71.21 C ATOM 906 CG LYS A 61 4.826 25.568 1.466 1.00 71.34 C ATOM 907 CD LYS A 61 6.072 26.332 1.880 1.00 5.13 C ATOM 908 CE LYS A 61 5.720 27.608 2.630 1.00 15.45 C ATOM 909 NZ LYS A 61 5.367 28.718 1.702 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.718 21.958 0.079 1.00 32.50 H new ATOM 0 HA LYS A 61 6.905 23.673 1.927 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.795 24.460 -0.086 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.263 23.784 0.428 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.231 26.180 0.788 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.210 25.372 2.343 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.696 25.698 2.510 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.659 26.579 0.996 1.00 5.13 H new ATOM 0 HE2 LYS A 61 4.883 27.416 3.301 1.00 15.45 H new ATOM 0 HE3 LYS A 61 6.564 27.909 3.251 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 5.134 29.569 2.252 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 6.175 28.919 1.078 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 4.546 28.442 1.127 1.00 73.54 H new