USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=11 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 180:sc= 0 USER MOD Set 1.2: A 32 HIS : no HE2:sc= -3.63! C(o=-3.6!,f=-4.9!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.84 K(o=-2.8,f=-5.7!) USER MOD Single : A 13 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.095) USER MOD Single : A 14 ASN : amide:sc= -0.33 X(o=-0.33,f=-0.0046) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0253 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.279 X(o=-0.28,f=-0.026) USER MOD Single : A 31 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0498) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -107:sc= 0.882 (180deg=-1.02) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 170:sc=-0.00135 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 1.231 8.249 -3.363 1.00 5.35 N ATOM 39 CA VAL A 4 1.629 9.614 -3.683 1.00 45.52 C ATOM 40 C VAL A 4 0.438 10.564 -3.620 1.00 52.14 C ATOM 41 O VAL A 4 -0.712 10.129 -3.569 1.00 72.32 O ATOM 42 CB VAL A 4 2.264 9.699 -5.085 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.646 9.063 -5.084 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.365 9.037 -6.118 1.00 74.25 C ATOM 0 HA VAL A 4 2.367 9.911 -2.938 1.00 45.52 H new ATOM 0 HB VAL A 4 2.373 10.750 -5.352 1.00 42.22 H new ATOM 0 HG11 VAL A 4 4.079 9.132 -6.082 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.286 9.586 -4.373 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.564 8.015 -4.796 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.829 9.106 -7.102 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.222 7.988 -5.857 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.399 9.541 -6.136 1.00 74.25 H new ATOM 54 N ARG A 5 0.722 11.861 -3.620 1.00 24.13 N ATOM 55 CA ARG A 5 -0.326 12.873 -3.561 1.00 15.21 C ATOM 56 C ARG A 5 0.123 14.161 -4.244 1.00 32.42 C ATOM 57 O ARG A 5 1.317 14.387 -4.445 1.00 12.31 O ATOM 58 CB ARG A 5 -0.705 13.160 -2.107 1.00 13.41 C ATOM 59 CG ARG A 5 0.200 14.176 -1.431 1.00 5.20 C ATOM 60 CD ARG A 5 1.651 13.722 -1.437 1.00 11.11 C ATOM 61 NE ARG A 5 2.370 14.166 -0.247 1.00 23.40 N ATOM 62 CZ ARG A 5 3.693 14.262 -0.181 1.00 63.22 C ATOM 63 NH1 ARG A 5 4.437 13.945 -1.231 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 4.274 14.675 0.939 1.00 4.23 N ATOM 0 H ARG A 5 1.669 12.237 -3.660 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.199 12.488 -4.088 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.733 13.522 -2.073 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.676 12.228 -1.542 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.116 15.136 -1.941 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.129 14.331 -0.404 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.690 12.634 -1.499 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.148 14.110 -2.326 1.00 11.11 H new ATOM 0 HE ARG A 5 1.827 14.416 0.579 1.00 23.40 H new ATOM 0 HH11 ARG A 5 3.994 13.626 -2.093 1.00 24.44 H new ATOM 0 HH12 ARG A 5 5.453 14.020 -1.177 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.704 14.919 1.749 1.00 4.23 H new ATOM 0 HH22 ARG A 5 5.290 14.749 0.989 1.00 4.23 H new ATOM 78 N ASP A 6 -0.841 15.003 -4.601 1.00 51.41 N ATOM 79 CA ASP A 6 -0.546 16.269 -5.262 1.00 61.20 C ATOM 80 C ASP A 6 -0.371 17.388 -4.239 1.00 34.20 C ATOM 81 O ASP A 6 -1.299 17.718 -3.502 1.00 22.31 O ATOM 82 CB ASP A 6 -1.662 16.629 -6.244 1.00 32.32 C ATOM 83 CG ASP A 6 -3.041 16.467 -5.637 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.601 17.475 -5.160 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.561 15.330 -5.638 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.834 14.831 -4.444 1.00 51.41 H new ATOM 0 HA ASP A 6 0.388 16.154 -5.812 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.533 17.659 -6.575 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.581 15.998 -7.129 1.00 32.32 H new ATOM 90 N ALA A 7 0.825 17.965 -4.200 1.00 44.54 N ATOM 91 CA ALA A 7 1.122 19.047 -3.269 1.00 31.34 C ATOM 92 C ALA A 7 2.227 19.948 -3.809 1.00 23.34 C ATOM 93 O ALA A 7 2.902 19.607 -4.781 1.00 10.40 O ATOM 94 CB ALA A 7 1.514 18.482 -1.912 1.00 73.55 C ATOM 0 H ALA A 7 1.605 17.701 -4.803 1.00 44.54 H new ATOM 0 HA ALA A 7 0.222 19.651 -3.153 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.733 19.301 -1.227 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.692 17.886 -1.515 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.398 17.854 -2.021 1.00 73.55 H new ATOM 100 N TYR A 8 2.407 21.101 -3.174 1.00 72.00 N ATOM 101 CA TYR A 8 3.428 22.053 -3.592 1.00 3.53 C ATOM 102 C TYR A 8 4.799 21.655 -3.051 1.00 63.13 C ATOM 103 O TYR A 8 5.042 21.711 -1.845 1.00 53.40 O ATOM 104 CB TYR A 8 3.069 23.461 -3.115 1.00 74.04 C ATOM 105 CG TYR A 8 2.296 24.266 -4.135 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.913 24.380 -4.056 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.947 24.914 -5.178 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.202 25.113 -4.986 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.245 25.650 -6.111 1.00 31.13 C ATOM 110 CZ TYR A 8 0.873 25.748 -6.011 1.00 21.21 C ATOM 111 OH TYR A 8 0.170 26.480 -6.940 1.00 41.15 O ATOM 0 H TYR A 8 1.858 21.399 -2.367 1.00 72.00 H new ATOM 0 HA TYR A 8 3.471 22.045 -4.681 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.480 23.387 -2.201 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.985 23.995 -2.862 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.385 23.887 -3.253 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.021 24.840 -5.260 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.873 25.189 -4.911 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.767 26.147 -6.915 1.00 31.13 H new ATOM 0 HH TYR A 8 0.792 26.863 -7.593 1.00 41.15 H new ATOM 121 N ILE A 9 5.689 21.254 -3.951 1.00 23.20 N ATOM 122 CA ILE A 9 7.036 20.848 -3.566 1.00 33.42 C ATOM 123 C ILE A 9 7.826 22.027 -3.008 1.00 11.44 C ATOM 124 O ILE A 9 7.610 23.174 -3.399 1.00 25.41 O ATOM 125 CB ILE A 9 7.804 20.247 -4.756 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.060 19.524 -4.267 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.169 21.335 -5.756 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.863 18.885 -5.379 1.00 31.21 C ATOM 0 H ILE A 9 5.503 21.201 -4.952 1.00 23.20 H new ATOM 0 HA ILE A 9 6.928 20.087 -2.793 1.00 33.42 H new ATOM 0 HB ILE A 9 7.161 19.523 -5.255 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.693 20.233 -3.734 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.771 18.755 -3.551 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.712 20.894 -6.592 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.260 21.811 -6.124 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.797 22.081 -5.269 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.739 18.391 -4.958 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.246 18.151 -5.897 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.183 19.652 -6.084 1.00 31.21 H new ATOM 140 N ALA A 10 8.742 21.736 -2.090 1.00 23.32 N ATOM 141 CA ALA A 10 9.569 22.771 -1.481 1.00 32.12 C ATOM 142 C ALA A 10 10.954 22.236 -1.137 1.00 53.24 C ATOM 143 O ALA A 10 11.090 21.130 -0.616 1.00 73.00 O ATOM 144 CB ALA A 10 8.890 23.321 -0.234 1.00 34.32 C ATOM 0 H ALA A 10 8.930 20.792 -1.752 1.00 23.32 H new ATOM 0 HA ALA A 10 9.689 23.578 -2.204 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.517 24.093 0.211 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.925 23.749 -0.504 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.741 22.515 0.485 1.00 34.32 H new ATOM 150 N GLN A 11 11.979 23.028 -1.436 1.00 45.11 N ATOM 151 CA GLN A 11 13.356 22.632 -1.160 1.00 42.22 C ATOM 152 C GLN A 11 13.510 22.168 0.285 1.00 4.13 C ATOM 153 O GLN A 11 12.716 22.513 1.161 1.00 10.31 O ATOM 154 CB GLN A 11 14.309 23.796 -1.438 1.00 62.51 C ATOM 155 CG GLN A 11 13.810 25.131 -0.909 1.00 14.52 C ATOM 156 CD GLN A 11 14.854 26.225 -1.011 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.707 26.370 -0.135 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.793 27.004 -2.085 1.00 51.20 N ATOM 0 H GLN A 11 11.883 23.947 -1.869 1.00 45.11 H new ATOM 0 HA GLN A 11 13.607 21.800 -1.818 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.278 23.576 -0.990 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.466 23.877 -2.514 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.921 25.429 -1.465 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.510 25.016 0.133 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.069 26.849 -2.787 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.470 27.757 -2.208 1.00 51.20 H new ATOM 167 N PRO A 12 14.554 21.367 0.542 1.00 25.12 N ATOM 168 CA PRO A 12 14.836 20.838 1.879 1.00 33.44 C ATOM 169 C PRO A 12 15.305 21.921 2.844 1.00 51.53 C ATOM 170 O PRO A 12 15.421 21.688 4.047 1.00 15.13 O ATOM 171 CB PRO A 12 15.954 19.823 1.630 1.00 64.03 C ATOM 172 CG PRO A 12 16.621 20.290 0.384 1.00 75.42 C ATOM 173 CD PRO A 12 15.539 20.915 -0.455 1.00 64.31 C ATOM 0 HA PRO A 12 13.948 20.409 2.343 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.653 19.792 2.465 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.555 18.816 1.511 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.407 21.011 0.609 1.00 75.42 H new ATOM 0 HG3 PRO A 12 17.092 19.459 -0.142 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.920 21.746 -1.049 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.106 20.198 -1.152 1.00 64.31 H new ATOM 181 N HIS A 13 15.574 23.108 2.308 1.00 20.30 N ATOM 182 CA HIS A 13 16.031 24.229 3.123 1.00 41.11 C ATOM 183 C HIS A 13 14.858 25.114 3.533 1.00 63.24 C ATOM 184 O HIS A 13 15.000 26.330 3.659 1.00 43.00 O ATOM 185 CB HIS A 13 17.066 25.055 2.357 1.00 74.54 C ATOM 186 CG HIS A 13 18.236 25.471 3.193 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.855 26.697 3.066 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.901 24.816 4.174 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.849 26.778 3.931 1.00 12.20 C ATOM 190 NE2 HIS A 13 19.899 25.650 4.616 1.00 72.22 N ATOM 0 H HIS A 13 15.484 23.318 1.314 1.00 20.30 H new ATOM 0 HA HIS A 13 16.494 23.828 4.025 1.00 41.11 H new ATOM 0 HB2 HIS A 13 17.425 24.475 1.507 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.583 25.945 1.954 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.687 23.823 4.541 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.509 27.623 4.057 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.570 25.433 5.353 1.00 72.22 H new ATOM 198 N ASN A 14 13.700 24.496 3.740 1.00 44.24 N ATOM 199 CA ASN A 14 12.503 25.229 4.135 1.00 10.33 C ATOM 200 C ASN A 14 12.267 26.424 3.215 1.00 72.31 C ATOM 201 O ASN A 14 12.490 27.571 3.600 1.00 70.12 O ATOM 202 CB ASN A 14 12.625 25.704 5.585 1.00 64.32 C ATOM 203 CG ASN A 14 11.293 26.143 6.164 1.00 42.10 C ATOM 204 OD1 ASN A 14 11.177 27.233 6.722 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.283 25.292 6.031 1.00 73.01 N ATOM 0 H ASN A 14 13.565 23.490 3.641 1.00 44.24 H new ATOM 0 HA ASN A 14 11.651 24.555 4.051 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.036 24.899 6.195 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.331 26.533 5.635 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.363 25.531 6.400 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.427 24.399 5.560 1.00 73.01 H new ATOM 212 N CYS A 15 11.816 26.145 1.997 1.00 23.22 N ATOM 213 CA CYS A 15 11.549 27.194 1.020 1.00 52.52 C ATOM 214 C CYS A 15 10.884 26.620 -0.228 1.00 64.23 C ATOM 215 O CYS A 15 10.891 25.409 -0.447 1.00 41.43 O ATOM 216 CB CYS A 15 12.849 27.905 0.638 1.00 4.23 C ATOM 217 SG CYS A 15 12.871 29.681 1.041 1.00 14.13 S ATOM 0 H CYS A 15 11.627 25.200 1.662 1.00 23.22 H new ATOM 0 HA CYS A 15 10.868 27.914 1.473 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.680 27.417 1.147 1.00 4.23 H new ATOM 0 HB3 CYS A 15 13.016 27.784 -0.432 1.00 4.23 H new ATOM 0 HG CYS A 15 14.011 30.193 0.683 1.00 14.13 H new ATOM 222 N VAL A 16 10.310 27.499 -1.042 1.00 5.22 N ATOM 223 CA VAL A 16 9.641 27.082 -2.269 1.00 34.21 C ATOM 224 C VAL A 16 10.616 27.041 -3.440 1.00 23.20 C ATOM 225 O VAL A 16 11.326 28.011 -3.704 1.00 3.23 O ATOM 226 CB VAL A 16 8.473 28.021 -2.621 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.371 27.917 -1.577 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.964 29.456 -2.747 1.00 65.42 C ATOM 0 H VAL A 16 10.294 28.505 -0.874 1.00 5.22 H new ATOM 0 HA VAL A 16 9.250 26.081 -2.090 1.00 34.21 H new ATOM 0 HB VAL A 16 8.060 27.715 -3.582 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.554 28.588 -1.842 1.00 44.15 H new ATOM 0 HG12 VAL A 16 7.001 26.892 -1.539 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.767 28.196 -0.601 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.126 30.107 -2.996 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.402 29.775 -1.801 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.716 29.516 -3.534 1.00 65.42 H new ATOM 238 N TYR A 17 10.645 25.912 -4.139 1.00 10.42 N ATOM 239 CA TYR A 17 11.535 25.743 -5.282 1.00 71.41 C ATOM 240 C TYR A 17 11.320 26.851 -6.308 1.00 4.35 C ATOM 241 O TYR A 17 10.317 26.865 -7.023 1.00 21.23 O ATOM 242 CB TYR A 17 11.310 24.378 -5.933 1.00 51.22 C ATOM 243 CG TYR A 17 12.209 23.290 -5.389 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.573 23.293 -5.653 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.694 22.262 -4.610 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.397 22.302 -5.158 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.511 21.267 -4.110 1.00 33.02 C ATOM 248 CZ TYR A 17 13.863 21.291 -4.387 1.00 74.11 C ATOM 249 OH TYR A 17 14.681 20.302 -3.891 1.00 13.03 O ATOM 0 H TYR A 17 10.063 25.100 -3.934 1.00 10.42 H new ATOM 0 HA TYR A 17 12.562 25.801 -4.922 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.270 24.084 -5.789 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.471 24.467 -7.007 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.996 24.084 -6.255 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.637 22.240 -4.391 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.455 22.318 -5.374 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.094 20.475 -3.506 1.00 33.02 H new ATOM 0 HH TYR A 17 14.147 19.668 -3.368 1.00 13.03 H new ATOM 259 N HIS A 18 12.270 27.779 -6.375 1.00 2.15 N ATOM 260 CA HIS A 18 12.185 28.892 -7.315 1.00 25.13 C ATOM 261 C HIS A 18 12.529 28.435 -8.730 1.00 34.34 C ATOM 262 O HIS A 18 13.690 28.173 -9.044 1.00 5.11 O ATOM 263 CB HIS A 18 13.126 30.019 -6.888 1.00 63.44 C ATOM 264 CG HIS A 18 12.731 31.363 -7.420 1.00 32.20 C ATOM 265 ND1 HIS A 18 13.298 31.923 -8.545 1.00 31.11 N ATOM 266 CD2 HIS A 18 11.817 32.257 -6.977 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.752 33.105 -8.769 1.00 22.43 C ATOM 268 NE2 HIS A 18 11.851 33.331 -7.831 1.00 54.14 N ATOM 0 H HIS A 18 13.106 27.783 -5.791 1.00 2.15 H new ATOM 0 HA HIS A 18 11.160 29.263 -7.311 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.157 30.063 -5.799 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.136 29.786 -7.226 1.00 63.44 H new ATOM 0 HD2 HIS A 18 11.179 32.146 -6.112 1.00 35.42 H new ATOM 0 HE1 HIS A 18 13.000 33.772 -9.581 1.00 22.43 H new ATOM 0 HE2 HIS A 18 11.274 34.168 -7.753 1.00 54.14 H new ATOM 276 N CYS A 19 11.511 28.342 -9.580 1.00 2.52 N ATOM 277 CA CYS A 19 11.705 27.916 -10.960 1.00 24.10 C ATOM 278 C CYS A 19 11.569 29.097 -11.917 1.00 23.20 C ATOM 279 O CYS A 19 10.682 29.935 -11.765 1.00 71.55 O ATOM 280 CB CYS A 19 10.691 26.830 -11.327 1.00 20.25 C ATOM 281 SG CYS A 19 8.960 27.397 -11.329 1.00 31.33 S ATOM 0 H CYS A 19 10.544 28.556 -9.337 1.00 2.52 H new ATOM 0 HA CYS A 19 12.712 27.510 -11.051 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.935 26.439 -12.315 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.790 26.003 -10.624 1.00 20.25 H new ATOM 286 N PHE A 20 12.457 29.155 -12.904 1.00 1.22 N ATOM 287 CA PHE A 20 12.438 30.232 -13.887 1.00 62.03 C ATOM 288 C PHE A 20 11.274 30.063 -14.858 1.00 32.04 C ATOM 289 O PHE A 20 10.637 31.039 -15.257 1.00 51.42 O ATOM 290 CB PHE A 20 13.759 30.270 -14.659 1.00 3.44 C ATOM 291 CG PHE A 20 14.142 31.647 -15.124 1.00 32.03 C ATOM 292 CD1 PHE A 20 14.066 31.984 -16.466 1.00 33.41 C ATOM 293 CD2 PHE A 20 14.578 32.601 -14.220 1.00 62.53 C ATOM 294 CE1 PHE A 20 14.417 33.250 -16.897 1.00 64.35 C ATOM 295 CE2 PHE A 20 14.930 33.868 -14.645 1.00 62.42 C ATOM 296 CZ PHE A 20 14.851 34.192 -15.986 1.00 23.52 C ATOM 0 H PHE A 20 13.199 28.469 -13.044 1.00 1.22 H new ATOM 0 HA PHE A 20 12.309 31.174 -13.354 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.553 29.875 -14.025 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.684 29.611 -15.524 1.00 3.44 H new ATOM 0 HD1 PHE A 20 13.729 31.250 -17.183 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.644 32.352 -13.171 1.00 62.53 H new ATOM 0 HE1 PHE A 20 14.352 33.502 -17.945 1.00 64.35 H new ATOM 0 HE2 PHE A 20 15.266 34.604 -13.930 1.00 62.42 H new ATOM 0 HZ PHE A 20 15.128 35.181 -16.321 1.00 23.52 H new ATOM 306 N ARG A 21 11.000 28.819 -15.234 1.00 72.23 N ATOM 307 CA ARG A 21 9.914 28.521 -16.160 1.00 64.43 C ATOM 308 C ARG A 21 9.379 27.110 -15.934 1.00 41.34 C ATOM 309 O ARG A 21 10.049 26.270 -15.333 1.00 12.13 O ATOM 310 CB ARG A 21 10.391 28.671 -17.605 1.00 13.25 C ATOM 311 CG ARG A 21 11.529 27.734 -17.971 1.00 71.02 C ATOM 312 CD ARG A 21 11.862 27.813 -19.453 1.00 12.14 C ATOM 313 NE ARG A 21 12.370 29.129 -19.830 1.00 75.33 N ATOM 314 CZ ARG A 21 13.607 29.540 -19.574 1.00 53.01 C ATOM 315 NH1 ARG A 21 14.457 28.741 -18.943 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 13.996 30.752 -19.949 1.00 72.12 N ATOM 0 H ARG A 21 11.515 28.000 -14.911 1.00 72.23 H new ATOM 0 HA ARG A 21 9.108 29.231 -15.975 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.552 28.489 -18.276 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.712 29.700 -17.768 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.412 27.987 -17.385 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.257 26.711 -17.712 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.604 27.054 -19.699 1.00 12.14 H new ATOM 0 HD3 ARG A 21 10.970 27.588 -20.038 1.00 12.14 H new ATOM 0 HE ARG A 21 11.741 29.768 -20.316 1.00 75.33 H new ATOM 0 HH11 ARG A 21 14.161 27.809 -18.653 1.00 53.34 H new ATOM 0 HH12 ARG A 21 15.406 29.059 -18.748 1.00 53.34 H new ATOM 0 HH21 ARG A 21 13.345 31.369 -20.434 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.946 31.066 -19.752 1.00 72.12 H new ATOM 330 N ASP A 22 8.167 26.858 -16.418 1.00 32.34 N ATOM 331 CA ASP A 22 7.542 25.548 -16.270 1.00 53.30 C ATOM 332 C ASP A 22 8.476 24.442 -16.751 1.00 14.34 C ATOM 333 O ASP A 22 8.515 23.354 -16.176 1.00 45.40 O ATOM 334 CB ASP A 22 6.227 25.496 -17.048 1.00 24.22 C ATOM 335 CG ASP A 22 6.439 25.235 -18.526 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.452 24.051 -18.923 1.00 72.24 O ATOM 337 OD2 ASP A 22 6.591 26.214 -19.286 1.00 53.43 O1- ATOM 0 H ASP A 22 7.598 27.543 -16.916 1.00 32.34 H new ATOM 0 HA ASP A 22 7.336 25.389 -15.212 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.592 24.714 -16.631 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.696 26.439 -16.921 1.00 24.22 H new ATOM 342 N SER A 23 9.227 24.728 -17.811 1.00 23.20 N ATOM 343 CA SER A 23 10.157 23.755 -18.373 1.00 72.40 C ATOM 344 C SER A 23 11.125 23.251 -17.307 1.00 44.53 C ATOM 345 O SER A 23 11.576 22.106 -17.354 1.00 32.24 O ATOM 346 CB SER A 23 10.936 24.376 -19.534 1.00 11.41 C ATOM 347 OG SER A 23 10.099 25.196 -20.330 1.00 23.33 O ATOM 0 H SER A 23 9.209 25.625 -18.297 1.00 23.20 H new ATOM 0 HA SER A 23 9.580 22.908 -18.744 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.765 24.967 -19.145 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.368 23.587 -20.149 1.00 11.41 H new ATOM 0 HG SER A 23 10.621 25.582 -21.064 1.00 23.33 H new ATOM 353 N TYR A 24 11.441 24.114 -16.347 1.00 12.22 N ATOM 354 CA TYR A 24 12.357 23.758 -15.271 1.00 20.13 C ATOM 355 C TYR A 24 11.671 22.859 -14.246 1.00 30.23 C ATOM 356 O TYR A 24 12.127 21.747 -13.975 1.00 61.42 O ATOM 357 CB TYR A 24 12.887 25.019 -14.585 1.00 13.24 C ATOM 358 CG TYR A 24 13.831 24.734 -13.439 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.355 24.587 -12.143 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.198 24.614 -13.653 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.214 24.328 -11.092 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.064 24.353 -12.608 1.00 2.14 C ATOM 363 CZ TYR A 24 15.567 24.212 -11.330 1.00 35.33 C ATOM 364 OH TYR A 24 16.427 23.953 -10.287 1.00 25.32 O ATOM 0 H TYR A 24 11.076 25.065 -16.293 1.00 12.22 H new ATOM 0 HA TYR A 24 13.193 23.211 -15.707 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.401 25.635 -15.323 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.044 25.602 -14.214 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.296 24.677 -11.953 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.591 24.727 -14.653 1.00 64.34 H new ATOM 0 HE1 TYR A 24 13.828 24.217 -10.090 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.124 24.260 -12.792 1.00 2.14 H new ATOM 0 HH TYR A 24 17.345 23.901 -10.625 1.00 25.32 H new ATOM 374 N CYS A 25 10.573 23.348 -13.682 1.00 2.20 N ATOM 375 CA CYS A 25 9.822 22.591 -12.687 1.00 1.24 C ATOM 376 C CYS A 25 9.384 21.242 -13.247 1.00 44.44 C ATOM 377 O CYS A 25 9.339 20.244 -12.528 1.00 64.14 O ATOM 378 CB CYS A 25 8.599 23.387 -12.228 1.00 55.10 C ATOM 379 SG CYS A 25 7.478 22.459 -11.131 1.00 3.34 S ATOM 0 H CYS A 25 10.183 24.266 -13.897 1.00 2.20 H new ATOM 0 HA CYS A 25 10.474 22.414 -11.832 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.936 24.285 -11.710 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.042 23.716 -13.105 1.00 55.10 H new ATOM 384 N ASN A 26 9.063 21.219 -14.536 1.00 22.11 N ATOM 385 CA ASN A 26 8.628 19.992 -15.194 1.00 51.12 C ATOM 386 C ASN A 26 9.661 18.882 -15.015 1.00 34.54 C ATOM 387 O ASN A 26 9.351 17.811 -14.494 1.00 70.34 O ATOM 388 CB ASN A 26 8.389 20.244 -16.684 1.00 71.33 C ATOM 389 CG ASN A 26 8.354 18.960 -17.490 1.00 10.33 C ATOM 390 OD1 ASN A 26 8.970 18.862 -18.551 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.629 17.966 -16.988 1.00 31.15 N ATOM 0 H ASN A 26 9.096 22.036 -15.146 1.00 22.11 H new ATOM 0 HA ASN A 26 7.694 19.674 -14.731 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.447 20.776 -16.813 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.176 20.891 -17.071 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.567 17.078 -17.486 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.134 18.091 -16.105 1.00 31.15 H new ATOM 398 N ASP A 27 10.888 19.149 -15.447 1.00 73.45 N ATOM 399 CA ASP A 27 11.967 18.174 -15.332 1.00 23.42 C ATOM 400 C ASP A 27 12.425 18.038 -13.884 1.00 71.33 C ATOM 401 O ASP A 27 12.771 16.946 -13.431 1.00 41.22 O ATOM 402 CB ASP A 27 13.147 18.582 -16.216 1.00 52.13 C ATOM 403 CG ASP A 27 13.463 17.544 -17.274 1.00 4.11 C ATOM 404 OD1 ASP A 27 12.882 17.623 -18.377 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.293 16.651 -17.000 1.00 31.31 O1- ATOM 0 H ASP A 27 11.161 20.031 -15.880 1.00 73.45 H new ATOM 0 HA ASP A 27 11.588 17.208 -15.666 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.923 19.533 -16.699 1.00 52.13 H new ATOM 0 HB3 ASP A 27 14.027 18.741 -15.592 1.00 52.13 H new ATOM 410 N LEU A 28 12.424 19.153 -13.161 1.00 23.52 N ATOM 411 CA LEU A 28 12.839 19.158 -11.762 1.00 55.10 C ATOM 412 C LEU A 28 12.006 18.178 -10.942 1.00 23.14 C ATOM 413 O LEU A 28 12.504 17.558 -10.003 1.00 42.44 O ATOM 414 CB LEU A 28 12.712 20.566 -11.178 1.00 32.10 C ATOM 415 CG LEU A 28 12.618 20.654 -9.654 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.805 19.959 -9.005 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.539 22.107 -9.208 1.00 72.21 C ATOM 0 H LEU A 28 12.141 20.065 -13.520 1.00 23.52 H new ATOM 0 HA LEU A 28 13.882 18.844 -11.717 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.572 21.152 -11.504 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.826 21.036 -11.605 1.00 32.10 H new ATOM 0 HG LEU A 28 11.707 20.147 -9.335 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.721 20.032 -7.921 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.817 18.909 -9.298 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.729 20.437 -9.330 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.473 22.151 -8.121 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.432 22.638 -9.539 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.656 22.574 -9.645 1.00 72.21 H new ATOM 429 N CYS A 29 10.735 18.042 -11.306 1.00 51.22 N ATOM 430 CA CYS A 29 9.832 17.136 -10.606 1.00 63.43 C ATOM 431 C CYS A 29 10.163 15.682 -10.928 1.00 20.21 C ATOM 432 O CYS A 29 10.050 14.804 -10.072 1.00 33.23 O ATOM 433 CB CYS A 29 8.380 17.436 -10.985 1.00 20.01 C ATOM 434 SG CYS A 29 7.608 18.750 -9.988 1.00 33.41 S ATOM 0 H CYS A 29 10.307 18.548 -12.082 1.00 51.22 H new ATOM 0 HA CYS A 29 9.960 17.291 -9.535 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.342 17.722 -12.036 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.793 16.524 -10.882 1.00 20.01 H new ATOM 439 N ILE A 30 10.573 15.435 -12.168 1.00 12.34 N ATOM 440 CA ILE A 30 10.923 14.088 -12.602 1.00 45.22 C ATOM 441 C ILE A 30 12.059 13.516 -11.762 1.00 64.52 C ATOM 442 O ILE A 30 11.975 12.394 -11.263 1.00 13.44 O ATOM 443 CB ILE A 30 11.334 14.064 -14.086 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.221 14.653 -14.956 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.658 12.644 -14.523 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.643 14.908 -16.386 1.00 15.13 C ATOM 0 H ILE A 30 10.671 16.150 -12.889 1.00 12.34 H new ATOM 0 HA ILE A 30 10.033 13.473 -12.470 1.00 45.22 H new ATOM 0 HB ILE A 30 12.228 14.675 -14.209 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.370 13.972 -14.953 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.882 15.590 -14.513 1.00 10.24 H new ATOM 0 HG21 ILE A 30 11.947 12.644 -15.574 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.480 12.257 -13.921 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.780 12.012 -14.388 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.805 15.325 -16.944 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.475 15.613 -16.400 1.00 15.13 H new ATOM 0 HD13 ILE A 30 10.954 13.970 -16.846 1.00 15.13 H new ATOM 458 N LYS A 31 13.124 14.297 -11.607 1.00 23.12 N ATOM 459 CA LYS A 31 14.278 13.871 -10.825 1.00 75.12 C ATOM 460 C LYS A 31 13.853 13.407 -9.437 1.00 3.30 C ATOM 461 O LYS A 31 14.426 12.467 -8.882 1.00 63.15 O ATOM 462 CB LYS A 31 15.287 15.016 -10.704 1.00 61.44 C ATOM 463 CG LYS A 31 16.707 14.549 -10.432 1.00 15.25 C ATOM 464 CD LYS A 31 17.539 14.522 -11.704 1.00 20.24 C ATOM 465 CE LYS A 31 18.877 13.835 -11.480 1.00 64.52 C ATOM 466 NZ LYS A 31 18.729 12.358 -11.359 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.211 15.229 -12.013 1.00 23.12 H new ATOM 0 HA LYS A 31 14.747 13.033 -11.341 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.275 15.598 -11.625 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.973 15.683 -9.901 1.00 61.44 H new ATOM 0 HG2 LYS A 31 17.175 15.211 -9.704 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.685 13.553 -9.989 1.00 15.25 H new ATOM 0 HD2 LYS A 31 16.989 14.003 -12.489 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.706 15.541 -12.053 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.547 14.066 -12.308 1.00 64.52 H new ATOM 0 HE3 LYS A 31 19.340 14.229 -10.575 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.668 11.912 -11.377 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 18.255 12.129 -10.462 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 18.160 12.000 -12.153 1.00 24.12 H new ATOM 480 N HIS A 32 12.843 14.067 -8.880 1.00 44.41 N ATOM 481 CA HIS A 32 12.339 13.719 -7.555 1.00 31.42 C ATOM 482 C HIS A 32 11.514 12.437 -7.608 1.00 3.24 C ATOM 483 O HIS A 32 11.456 11.683 -6.638 1.00 61.32 O ATOM 484 CB HIS A 32 11.492 14.861 -6.992 1.00 45.40 C ATOM 485 CG HIS A 32 12.298 16.049 -6.567 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.106 16.697 -5.364 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.305 16.706 -7.188 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.958 17.702 -5.267 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.697 17.729 -6.361 1.00 13.13 N ATOM 0 H HIS A 32 12.357 14.846 -9.325 1.00 44.41 H new ATOM 0 HA HIS A 32 13.194 13.554 -6.900 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.770 15.173 -7.746 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.923 14.494 -6.138 1.00 45.40 H new ATOM 0 HD1 HIS A 32 11.414 16.440 -4.660 1.00 51.01 H new ATOM 0 HD2 HIS A 32 13.723 16.469 -8.155 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.037 18.385 -4.434 1.00 32.10 H new ATOM 497 N GLY A 33 10.874 12.196 -8.749 1.00 33.31 N ATOM 498 CA GLY A 33 10.061 11.005 -8.907 1.00 61.22 C ATOM 499 C GLY A 33 8.601 11.329 -9.159 1.00 53.41 C ATOM 500 O GLY A 33 7.713 10.584 -8.747 1.00 65.43 O ATOM 0 H GLY A 33 10.905 12.805 -9.567 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.447 10.413 -9.737 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.144 10.390 -8.011 1.00 61.22 H new ATOM 504 N ALA A 34 8.353 12.446 -9.836 1.00 30.25 N ATOM 505 CA ALA A 34 6.992 12.867 -10.142 1.00 10.41 C ATOM 506 C ALA A 34 6.703 12.748 -11.634 1.00 5.44 C ATOM 507 O ALA A 34 7.622 12.713 -12.453 1.00 62.42 O ATOM 508 CB ALA A 34 6.763 14.296 -9.670 1.00 71.43 C ATOM 0 H ALA A 34 9.077 13.075 -10.183 1.00 30.25 H new ATOM 0 HA ALA A 34 6.306 12.206 -9.612 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.742 14.598 -9.905 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.919 14.353 -8.593 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.463 14.962 -10.174 1.00 71.43 H new ATOM 514 N GLU A 35 5.421 12.685 -11.981 1.00 44.45 N ATOM 515 CA GLU A 35 5.013 12.567 -13.376 1.00 40.10 C ATOM 516 C GLU A 35 5.430 13.803 -14.171 1.00 65.31 C ATOM 517 O GLU A 35 5.969 13.693 -15.271 1.00 72.03 O ATOM 518 CB GLU A 35 3.499 12.373 -13.473 1.00 4.44 C ATOM 519 CG GLU A 35 3.068 11.534 -14.664 1.00 71.32 C ATOM 520 CD GLU A 35 3.610 10.118 -14.607 1.00 53.52 C ATOM 521 OE1 GLU A 35 4.761 9.905 -15.040 1.00 70.20 O ATOM 522 OE2 GLU A 35 2.882 9.223 -14.128 1.00 34.44 O1- ATOM 0 H GLU A 35 4.648 12.714 -11.316 1.00 44.45 H new ATOM 0 HA GLU A 35 5.512 11.696 -13.801 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.142 11.900 -12.558 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.019 13.350 -13.535 1.00 4.44 H new ATOM 0 HG2 GLU A 35 1.979 11.501 -14.705 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.408 12.012 -15.583 1.00 71.32 H new ATOM 529 N SER A 36 5.174 14.978 -13.603 1.00 34.42 N ATOM 530 CA SER A 36 5.518 16.234 -14.259 1.00 13.32 C ATOM 531 C SER A 36 5.518 17.386 -13.260 1.00 32.22 C ATOM 532 O SER A 36 5.326 17.183 -12.062 1.00 5.00 O ATOM 533 CB SER A 36 4.534 16.527 -15.393 1.00 42.31 C ATOM 534 OG SER A 36 3.196 16.329 -14.971 1.00 73.25 O ATOM 0 H SER A 36 4.730 15.086 -12.691 1.00 34.42 H new ATOM 0 HA SER A 36 6.521 16.136 -14.674 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.663 17.554 -15.734 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.750 15.879 -16.243 1.00 42.31 H new ATOM 0 HG SER A 36 2.587 16.524 -15.713 1.00 73.25 H new ATOM 540 N GLY A 37 5.735 18.598 -13.763 1.00 23.42 N ATOM 541 CA GLY A 37 5.756 19.766 -12.902 1.00 64.32 C ATOM 542 C GLY A 37 5.520 21.054 -13.665 1.00 62.21 C ATOM 543 O GLY A 37 5.995 21.211 -14.790 1.00 53.32 O ATOM 0 H GLY A 37 5.897 18.791 -14.751 1.00 23.42 H new ATOM 0 HA2 GLY A 37 4.993 19.659 -12.131 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.718 19.820 -12.392 1.00 64.32 H new ATOM 547 N GLU A 38 4.784 21.977 -13.054 1.00 4.13 N ATOM 548 CA GLU A 38 4.484 23.256 -13.686 1.00 53.53 C ATOM 549 C GLU A 38 4.627 24.402 -12.689 1.00 45.35 C ATOM 550 O GLU A 38 4.496 24.208 -11.479 1.00 50.04 O ATOM 551 CB GLU A 38 3.069 23.244 -14.267 1.00 5.33 C ATOM 552 CG GLU A 38 1.978 23.215 -13.210 1.00 62.52 C ATOM 553 CD GLU A 38 0.641 22.763 -13.764 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.566 22.476 -14.977 1.00 32.51 O ATOM 555 OE2 GLU A 38 -0.333 22.696 -12.984 1.00 42.11 O1- ATOM 0 H GLU A 38 4.385 21.863 -12.122 1.00 4.13 H new ATOM 0 HA GLU A 38 5.199 23.409 -14.494 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.934 24.127 -14.892 1.00 5.33 H new ATOM 0 HB3 GLU A 38 2.959 22.375 -14.915 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.277 22.547 -12.403 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.870 24.210 -12.777 1.00 62.52 H new ATOM 562 N CYS A 39 4.897 25.596 -13.204 1.00 32.53 N ATOM 563 CA CYS A 39 5.059 26.775 -12.361 1.00 61.25 C ATOM 564 C CYS A 39 3.705 27.393 -12.024 1.00 34.24 C ATOM 565 O CYS A 39 2.775 27.356 -12.830 1.00 51.12 O ATOM 566 CB CYS A 39 5.945 27.808 -13.058 1.00 4.32 C ATOM 567 SG CYS A 39 7.726 27.440 -12.971 1.00 13.33 S ATOM 0 H CYS A 39 5.008 25.773 -14.202 1.00 32.53 H new ATOM 0 HA CYS A 39 5.537 26.464 -11.432 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.650 27.877 -14.105 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.765 28.786 -12.611 1.00 4.32 H new ATOM 695 N ALA A 48 6.343 29.499 -7.942 1.00 25.22 N ATOM 696 CA ALA A 48 6.670 28.253 -7.260 1.00 20.31 C ATOM 697 C ALA A 48 6.577 27.065 -8.213 1.00 62.03 C ATOM 698 O ALA A 48 5.974 27.159 -9.282 1.00 5.43 O ATOM 699 CB ALA A 48 5.749 28.047 -6.067 1.00 11.11 C ATOM 0 HA ALA A 48 7.698 28.321 -6.904 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.005 27.113 -5.567 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.867 28.876 -5.369 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.715 28.005 -6.409 1.00 11.11 H new ATOM 705 N CYS A 49 7.179 25.948 -7.818 1.00 64.13 N ATOM 706 CA CYS A 49 7.166 24.741 -8.636 1.00 15.45 C ATOM 707 C CYS A 49 6.146 23.737 -8.109 1.00 75.41 C ATOM 708 O CYS A 49 6.229 23.297 -6.962 1.00 63.42 O ATOM 709 CB CYS A 49 8.557 24.105 -8.665 1.00 71.42 C ATOM 710 SG CYS A 49 8.611 22.474 -9.475 1.00 55.34 S ATOM 0 H CYS A 49 7.682 25.854 -6.936 1.00 64.13 H new ATOM 0 HA CYS A 49 6.881 25.022 -9.650 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.242 24.778 -9.181 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.920 24.003 -7.642 1.00 71.42 H new ATOM 715 N TRP A 50 5.185 23.378 -8.953 1.00 1.42 N ATOM 716 CA TRP A 50 4.149 22.426 -8.572 1.00 74.15 C ATOM 717 C TRP A 50 4.502 21.019 -9.044 1.00 11.11 C ATOM 718 O TRP A 50 5.035 20.837 -10.139 1.00 1.23 O ATOM 719 CB TRP A 50 2.799 22.848 -9.154 1.00 4.25 C ATOM 720 CG TRP A 50 1.766 21.764 -9.104 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.569 20.777 -10.026 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.787 21.561 -8.080 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.526 19.971 -9.638 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.029 20.431 -8.446 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.476 22.222 -6.888 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.017 19.950 -7.663 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.563 21.744 -6.112 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.299 20.617 -6.502 1.00 20.44 C ATOM 0 H TRP A 50 5.102 23.732 -9.906 1.00 1.42 H new ATOM 0 HA TRP A 50 4.081 22.418 -7.484 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.431 23.716 -8.607 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.939 23.159 -10.189 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.148 20.648 -10.928 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.178 19.162 -10.153 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.038 23.091 -6.579 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.585 19.082 -7.961 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.812 22.247 -5.190 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.105 20.268 -5.874 1.00 20.44 H new ATOM 739 N CYS A 51 4.204 20.028 -8.211 1.00 52.11 N ATOM 740 CA CYS A 51 4.490 18.637 -8.543 1.00 24.11 C ATOM 741 C CYS A 51 3.230 17.782 -8.439 1.00 3.13 C ATOM 742 O CYS A 51 2.438 17.937 -7.509 1.00 42.43 O ATOM 743 CB CYS A 51 5.573 18.082 -7.618 1.00 64.12 C ATOM 744 SG CYS A 51 7.260 18.626 -8.039 1.00 12.42 S ATOM 0 H CYS A 51 3.764 20.162 -7.300 1.00 52.11 H new ATOM 0 HA CYS A 51 4.848 18.602 -9.572 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.351 18.383 -6.594 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.536 16.993 -7.645 1.00 64.12 H new ATOM 749 N VAL A 52 3.051 16.881 -9.399 1.00 54.44 N ATOM 750 CA VAL A 52 1.889 16.000 -9.415 1.00 1.41 C ATOM 751 C VAL A 52 2.232 14.627 -8.849 1.00 35.23 C ATOM 752 O VAL A 52 3.350 14.137 -9.015 1.00 32.43 O ATOM 753 CB VAL A 52 1.331 15.832 -10.840 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.420 15.347 -11.786 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.148 14.876 -10.840 1.00 52.22 C ATOM 0 H VAL A 52 3.696 16.742 -10.177 1.00 54.44 H new ATOM 0 HA VAL A 52 1.129 16.468 -8.789 1.00 1.41 H new ATOM 0 HB VAL A 52 0.983 16.803 -11.192 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.007 15.234 -12.788 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.233 16.073 -11.808 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.801 14.386 -11.440 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.234 14.769 -11.855 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.467 13.902 -10.468 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.638 15.270 -10.196 1.00 52.22 H new ATOM 765 N LYS A 53 1.265 14.009 -8.183 1.00 51.52 N ATOM 766 CA LYS A 53 1.462 12.689 -7.593 1.00 13.22 C ATOM 767 C LYS A 53 2.854 12.569 -6.981 1.00 64.34 C ATOM 768 O LYS A 53 3.535 11.558 -7.155 1.00 33.52 O ATOM 769 CB LYS A 53 1.262 11.601 -8.650 1.00 33.14 C ATOM 770 CG LYS A 53 2.272 11.662 -9.785 1.00 4.22 C ATOM 771 CD LYS A 53 2.362 10.337 -10.522 1.00 55.13 C ATOM 772 CE LYS A 53 3.752 9.730 -10.409 1.00 4.23 C ATOM 773 NZ LYS A 53 4.082 8.876 -11.583 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.335 14.401 -8.037 1.00 51.52 H new ATOM 0 HA LYS A 53 0.724 12.558 -6.801 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.325 10.624 -8.170 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.257 11.688 -9.064 1.00 33.14 H new ATOM 0 HG2 LYS A 53 1.989 12.449 -10.483 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.252 11.926 -9.388 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.626 9.643 -10.116 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.113 10.486 -11.573 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.490 10.527 -10.321 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.815 9.135 -9.498 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.055 7.875 -11.303 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.388 9.043 -12.340 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 5.034 9.113 -11.928 1.00 64.11 H new ATOM 787 N LEU A 54 3.272 13.607 -6.265 1.00 73.42 N ATOM 788 CA LEU A 54 4.583 13.617 -5.626 1.00 32.35 C ATOM 789 C LEU A 54 4.619 12.658 -4.440 1.00 41.42 C ATOM 790 O LEU A 54 3.718 12.634 -3.602 1.00 13.33 O ATOM 791 CB LEU A 54 4.935 15.032 -5.162 1.00 4.33 C ATOM 792 CG LEU A 54 6.426 15.369 -5.107 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.060 15.206 -6.480 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.634 16.784 -4.586 1.00 71.44 C ATOM 0 H LEU A 54 2.722 14.452 -6.112 1.00 73.42 H new ATOM 0 HA LEU A 54 5.319 13.287 -6.359 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.447 15.743 -5.828 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.512 15.183 -4.169 1.00 4.33 H new ATOM 0 HG LEU A 54 6.911 14.676 -4.420 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.121 15.450 -6.422 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.942 14.175 -6.815 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.572 15.876 -7.188 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.701 17.007 -4.554 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.135 17.492 -5.248 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.215 16.868 -3.583 1.00 71.44 H new ATOM 806 N PRO A 55 5.685 11.848 -4.366 1.00 2.22 N ATOM 807 CA PRO A 55 5.866 10.873 -3.287 1.00 52.23 C ATOM 808 C PRO A 55 6.157 11.539 -1.947 1.00 61.32 C ATOM 809 O PRO A 55 6.814 12.579 -1.889 1.00 73.55 O ATOM 810 CB PRO A 55 7.072 10.051 -3.749 1.00 12.32 C ATOM 811 CG PRO A 55 7.828 10.963 -4.652 1.00 4.22 C ATOM 812 CD PRO A 55 6.797 11.821 -5.332 1.00 52.32 C ATOM 0 HA PRO A 55 4.967 10.279 -3.120 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.683 9.735 -2.904 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.758 9.147 -4.271 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.533 11.574 -4.088 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.408 10.397 -5.382 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.178 12.822 -5.535 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.489 11.397 -6.288 1.00 52.32 H new ATOM 820 N LYS A 56 5.665 10.935 -0.871 1.00 71.02 N ATOM 821 CA LYS A 56 5.873 11.468 0.470 1.00 11.21 C ATOM 822 C LYS A 56 7.361 11.593 0.781 1.00 14.11 C ATOM 823 O LYS A 56 7.777 12.483 1.521 1.00 22.21 O ATOM 824 CB LYS A 56 5.197 10.571 1.509 1.00 30.52 C ATOM 825 CG LYS A 56 3.772 10.981 1.833 1.00 75.11 C ATOM 826 CD LYS A 56 3.358 10.515 3.219 1.00 40.13 C ATOM 827 CE LYS A 56 2.982 9.040 3.221 1.00 75.31 C ATOM 828 NZ LYS A 56 1.585 8.824 2.754 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.118 10.074 -0.902 1.00 71.02 H new ATOM 0 HA LYS A 56 5.426 12.461 0.512 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.196 9.544 1.144 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.787 10.583 2.426 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.682 12.065 1.771 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.094 10.562 1.090 1.00 75.11 H new ATOM 0 HD2 LYS A 56 4.175 10.684 3.920 1.00 40.13 H new ATOM 0 HD3 LYS A 56 2.512 11.108 3.566 1.00 40.13 H new ATOM 0 HE2 LYS A 56 3.669 8.489 2.579 1.00 75.31 H new ATOM 0 HE3 LYS A 56 3.095 8.638 4.228 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 1.367 7.807 2.770 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 0.927 9.329 3.382 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.484 9.185 1.784 1.00 44.22 H new ATOM 842 N SER A 57 8.158 10.696 0.209 1.00 2.13 N ATOM 843 CA SER A 57 9.599 10.704 0.426 1.00 33.33 C ATOM 844 C SER A 57 10.182 12.086 0.146 1.00 62.13 C ATOM 845 O SER A 57 11.117 12.523 0.816 1.00 23.33 O ATOM 846 CB SER A 57 10.277 9.661 -0.465 1.00 1.10 C ATOM 847 OG SER A 57 10.129 9.989 -1.835 1.00 53.21 O ATOM 0 H SER A 57 7.829 9.954 -0.409 1.00 2.13 H new ATOM 0 HA SER A 57 9.786 10.454 1.470 1.00 33.33 H new ATOM 0 HB2 SER A 57 11.336 9.598 -0.215 1.00 1.10 H new ATOM 0 HB3 SER A 57 9.845 8.679 -0.274 1.00 1.10 H new ATOM 0 HG SER A 57 10.572 9.309 -2.384 1.00 53.21 H new ATOM 853 N GLU A 58 9.624 12.766 -0.849 1.00 1.11 N ATOM 854 CA GLU A 58 10.089 14.098 -1.219 1.00 12.11 C ATOM 855 C GLU A 58 9.538 15.152 -0.261 1.00 61.31 C ATOM 856 O GLU A 58 8.490 14.976 0.359 1.00 74.24 O ATOM 857 CB GLU A 58 9.671 14.429 -2.653 1.00 23.11 C ATOM 858 CG GLU A 58 10.313 13.530 -3.696 1.00 44.10 C ATOM 859 CD GLU A 58 11.807 13.760 -3.825 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.294 14.792 -3.320 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.488 12.907 -4.431 1.00 73.13 O1- ATOM 0 H GLU A 58 8.849 12.417 -1.414 1.00 1.11 H new ATOM 0 HA GLU A 58 11.177 14.106 -1.155 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.587 14.349 -2.734 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.931 15.465 -2.869 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.131 12.488 -3.434 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.838 13.703 -4.662 1.00 44.10 H new ATOM 868 N PRO A 59 10.262 16.275 -0.139 1.00 2.13 N ATOM 869 CA PRO A 59 9.868 17.379 0.741 1.00 51.42 C ATOM 870 C PRO A 59 8.634 18.115 0.228 1.00 2.41 C ATOM 871 O PRO A 59 8.285 18.015 -0.948 1.00 14.50 O ATOM 872 CB PRO A 59 11.088 18.303 0.720 1.00 51.43 C ATOM 873 CG PRO A 59 11.762 18.011 -0.576 1.00 64.20 C ATOM 874 CD PRO A 59 11.523 16.552 -0.849 1.00 62.41 C ATOM 0 HA PRO A 59 9.598 17.030 1.738 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.793 19.350 0.786 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.749 18.105 1.564 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.354 18.629 -1.376 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.829 18.227 -0.518 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.435 16.352 -1.917 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.339 15.934 -0.475 1.00 62.41 H new ATOM 882 N ILE A 60 7.979 18.852 1.119 1.00 53.33 N ATOM 883 CA ILE A 60 6.785 19.606 0.755 1.00 20.21 C ATOM 884 C ILE A 60 6.656 20.871 1.596 1.00 2.51 C ATOM 885 O ILE A 60 7.069 20.903 2.755 1.00 30.11 O ATOM 886 CB ILE A 60 5.511 18.757 0.925 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.476 18.123 2.317 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.440 17.686 -0.153 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.227 17.311 2.580 1.00 71.21 C ATOM 0 H ILE A 60 8.254 18.943 2.097 1.00 53.33 H new ATOM 0 HA ILE A 60 6.892 19.880 -0.294 1.00 20.21 H new ATOM 0 HB ILE A 60 4.643 19.407 0.821 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.349 17.481 2.437 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.553 18.910 3.068 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.534 17.095 -0.019 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.423 18.159 -1.135 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.312 17.036 -0.078 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.271 16.892 3.585 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.350 17.953 2.492 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.159 16.502 1.852 1.00 71.21 H new ATOM 901 N LYS A 61 6.078 21.911 1.005 1.00 32.50 N ATOM 902 CA LYS A 61 5.891 23.179 1.700 1.00 54.02 C ATOM 903 C LYS A 61 5.134 22.976 3.009 1.00 22.45 C ATOM 904 O LYS A 61 4.110 22.294 3.046 1.00 4.10 O ATOM 905 CB LYS A 61 5.132 24.166 0.808 1.00 71.21 C ATOM 906 CG LYS A 61 4.857 25.501 1.477 1.00 71.34 C ATOM 907 CD LYS A 61 6.144 26.197 1.883 1.00 5.13 C ATOM 908 CE LYS A 61 5.898 27.654 2.249 1.00 15.45 C ATOM 909 NZ LYS A 61 4.842 27.793 3.290 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.731 21.901 0.046 1.00 32.50 H new ATOM 0 HA LYS A 61 6.875 23.587 1.929 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.707 24.337 -0.102 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.185 23.718 0.508 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.295 26.141 0.797 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.233 25.346 2.357 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.588 25.677 2.732 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.862 26.142 1.065 1.00 5.13 H new ATOM 0 HE2 LYS A 61 6.825 28.099 2.610 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.604 28.208 1.357 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.821 28.774 3.634 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 3.917 27.549 2.881 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 5.050 27.153 4.083 1.00 73.54 H new