USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 519 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 34 CYS SG : rot 166:sc= -5.11! USER MOD Set 1.2: A 37 CYS SG : rot -52:sc= 1.27 USER MOD Set 1.3: A 54 CYS SG : rot -171:sc= -0.149! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -0.212 K(o=-4.2,f=-14!) USER MOD Set 2.1: A 39 GLN : amide:sc= -0.33 K(o=-1.7,f=-3.7) USER MOD Set 2.2: A 56 HIS : no HD1:sc= -1.36 K(o=-1.7,f=-3.6) USER MOD Set 3.1: A 5 CYS SG : rot -121:sc= -1.09! USER MOD Set 3.2: A 7 GLN : amide:sc= -0.306 K(o=1.5,f=-11!) USER MOD Set 3.3: A 8 CYS SG : rot -106:sc= 0.815 USER MOD Set 3.4: A 21 CYS SG : rot -68:sc= 1.06 USER MOD Set 3.5: A 23 SER OG : rot 147:sc= 1.61 USER MOD Set 3.6: A 24 CYS SG : rot -147:sc= -0.595 USER MOD Set 4.1: A 16 ASN : amide:sc= 0.496 K(o=-0.41,f=-0.93) USER MOD Set 4.2: A 18 HIS : no HD1:sc= -0.902 K(o=-0.41,f=-1.6) USER MOD Single : A 4 HIS : no HD1:sc= -0.444 X(o=-0.44,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 14 GLN : amide:sc= -0.734 K(o=-0.73,f=-2.5) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.241 K(o=-0.24,f=-2) USER MOD Single : A 42 GLN :FLIP amide:sc=-0.00953 F(o=-1.4,f=-0.0095) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0.00367 USER MOD Single : A 63 LYS NZ :NH3+ 167:sc= -0.0401 (180deg=-0.26) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 63.627 -2.257 9.822 1.00 0.00 N ATOM 34 CA LEU A 3 64.297 -1.469 8.807 1.00 0.00 C ATOM 35 C LEU A 3 65.045 -0.352 9.511 1.00 0.00 C ATOM 36 O LEU A 3 64.790 -0.092 10.684 1.00 0.00 O ATOM 37 CB LEU A 3 63.291 -0.902 7.801 1.00 0.00 C ATOM 38 CG LEU A 3 62.504 -1.947 7.005 1.00 0.00 C ATOM 39 CD1 LEU A 3 61.537 -1.265 6.049 1.00 0.00 C ATOM 40 CD2 LEU A 3 63.449 -2.865 6.244 1.00 0.00 C ATOM 0 HA LEU A 3 64.991 -2.093 8.244 1.00 0.00 H new ATOM 0 HB2 LEU A 3 62.584 -0.269 8.337 1.00 0.00 H new ATOM 0 HB3 LEU A 3 63.825 -0.261 7.100 1.00 0.00 H new ATOM 0 HG LEU A 3 61.930 -2.554 7.705 1.00 0.00 H new ATOM 0 HD11 LEU A 3 60.985 -2.020 5.490 1.00 0.00 H new ATOM 0 HD12 LEU A 3 60.838 -0.650 6.616 1.00 0.00 H new ATOM 0 HD13 LEU A 3 62.094 -0.636 5.355 1.00 0.00 H new ATOM 0 HD21 LEU A 3 62.870 -3.600 5.685 1.00 0.00 H new ATOM 0 HD22 LEU A 3 64.051 -2.275 5.553 1.00 0.00 H new ATOM 0 HD23 LEU A 3 64.104 -3.378 6.948 1.00 0.00 H new ATOM 52 N HIS A 4 65.978 0.292 8.841 1.00 0.00 N ATOM 53 CA HIS A 4 66.756 1.334 9.489 1.00 0.00 C ATOM 54 C HIS A 4 66.521 2.688 8.842 1.00 0.00 C ATOM 55 O HIS A 4 66.425 2.801 7.622 1.00 0.00 O ATOM 56 CB HIS A 4 68.246 0.984 9.494 1.00 0.00 C ATOM 57 CG HIS A 4 68.619 -0.020 10.548 1.00 0.00 C ATOM 58 ND1 HIS A 4 69.844 -0.041 11.174 1.00 0.00 N ATOM 59 CD2 HIS A 4 67.912 -1.045 11.086 1.00 0.00 C ATOM 60 CE1 HIS A 4 69.875 -1.031 12.050 1.00 0.00 C ATOM 61 NE2 HIS A 4 68.712 -1.655 12.015 1.00 0.00 N ATOM 0 H HIS A 4 66.216 0.119 7.864 1.00 0.00 H new ATOM 0 HA HIS A 4 66.419 1.399 10.523 1.00 0.00 H new ATOM 0 HB2 HIS A 4 68.523 0.592 8.515 1.00 0.00 H new ATOM 0 HB3 HIS A 4 68.825 1.894 9.649 1.00 0.00 H new ATOM 0 HD2 HIS A 4 66.902 -1.328 10.829 1.00 0.00 H new ATOM 0 HE1 HIS A 4 70.710 -1.286 12.686 1.00 0.00 H new ATOM 0 HE2 HIS A 4 68.452 -2.459 12.586 1.00 0.00 H new ATOM 70 N CYS A 5 66.420 3.705 9.684 1.00 0.00 N ATOM 71 CA CYS A 5 66.180 5.077 9.246 1.00 0.00 C ATOM 72 C CYS A 5 67.504 5.720 8.875 1.00 0.00 C ATOM 73 O CYS A 5 68.294 6.011 9.751 1.00 0.00 O ATOM 74 CB CYS A 5 65.495 5.855 10.390 1.00 0.00 C ATOM 75 SG CYS A 5 65.399 7.665 10.200 1.00 0.00 S ATOM 0 H CYS A 5 66.502 3.604 10.696 1.00 0.00 H new ATOM 0 HA CYS A 5 65.529 5.090 8.372 1.00 0.00 H new ATOM 0 HB2 CYS A 5 64.482 5.470 10.505 1.00 0.00 H new ATOM 0 HB3 CYS A 5 66.026 5.637 11.317 1.00 0.00 H new ATOM 0 HG CYS A 5 65.996 8.239 11.202 1.00 0.00 H new ATOM 80 N PRO A 6 67.763 5.960 7.578 1.00 0.00 N ATOM 81 CA PRO A 6 69.063 6.477 7.095 1.00 0.00 C ATOM 82 C PRO A 6 69.518 7.748 7.821 1.00 0.00 C ATOM 83 O PRO A 6 70.683 8.139 7.752 1.00 0.00 O ATOM 84 CB PRO A 6 68.796 6.774 5.619 1.00 0.00 C ATOM 85 CG PRO A 6 67.682 5.859 5.244 1.00 0.00 C ATOM 86 CD PRO A 6 66.816 5.743 6.466 1.00 0.00 C ATOM 0 HA PRO A 6 69.866 5.761 7.271 1.00 0.00 H new ATOM 0 HB2 PRO A 6 68.519 7.817 5.469 1.00 0.00 H new ATOM 0 HB3 PRO A 6 69.682 6.589 5.011 1.00 0.00 H new ATOM 0 HG2 PRO A 6 67.117 6.257 4.401 1.00 0.00 H new ATOM 0 HG3 PRO A 6 68.063 4.884 4.941 1.00 0.00 H new ATOM 0 HD2 PRO A 6 66.019 6.487 6.466 1.00 0.00 H new ATOM 0 HD3 PRO A 6 66.339 4.765 6.529 1.00 0.00 H new ATOM 94 N GLN A 7 68.585 8.376 8.516 1.00 0.00 N ATOM 95 CA GLN A 7 68.844 9.598 9.254 1.00 0.00 C ATOM 96 C GLN A 7 69.486 9.330 10.626 1.00 0.00 C ATOM 97 O GLN A 7 70.385 10.060 11.044 1.00 0.00 O ATOM 98 CB GLN A 7 67.520 10.371 9.374 1.00 0.00 C ATOM 99 CG GLN A 7 67.479 11.441 10.451 1.00 0.00 C ATOM 100 CD GLN A 7 67.074 10.897 11.807 1.00 0.00 C ATOM 101 OE1 GLN A 7 66.339 9.894 11.905 1.00 0.00 O ATOM 102 NE2 GLN A 7 67.551 11.541 12.857 1.00 0.00 N ATOM 0 H GLN A 7 67.621 8.049 8.584 1.00 0.00 H new ATOM 0 HA GLN A 7 69.574 10.201 8.713 1.00 0.00 H new ATOM 0 HB2 GLN A 7 67.305 10.840 8.413 1.00 0.00 H new ATOM 0 HB3 GLN A 7 66.719 9.657 9.566 1.00 0.00 H new ATOM 0 HG2 GLN A 7 68.461 11.907 10.531 1.00 0.00 H new ATOM 0 HG3 GLN A 7 66.779 12.222 10.154 1.00 0.00 H new ATOM 0 HE21 GLN A 7 68.149 12.357 12.726 1.00 0.00 H new ATOM 0 HE22 GLN A 7 67.322 11.222 13.798 1.00 0.00 H new ATOM 111 N CYS A 8 69.042 8.287 11.320 1.00 0.00 N ATOM 112 CA CYS A 8 69.549 8.004 12.668 1.00 0.00 C ATOM 113 C CYS A 8 69.926 6.535 12.827 1.00 0.00 C ATOM 114 O CYS A 8 70.312 6.096 13.909 1.00 0.00 O ATOM 115 CB CYS A 8 68.509 8.386 13.724 1.00 0.00 C ATOM 116 SG CYS A 8 66.881 7.635 13.471 1.00 0.00 S ATOM 0 H CYS A 8 68.341 7.628 10.981 1.00 0.00 H new ATOM 0 HA CYS A 8 70.447 8.605 12.811 1.00 0.00 H new ATOM 0 HB2 CYS A 8 68.882 8.095 14.706 1.00 0.00 H new ATOM 0 HB3 CYS A 8 68.399 9.470 13.733 1.00 0.00 H new ATOM 0 HG CYS A 8 66.052 8.534 13.030 1.00 0.00 H new ATOM 121 N GLN A 9 69.770 5.791 11.738 1.00 0.00 N ATOM 122 CA GLN A 9 70.113 4.370 11.658 1.00 0.00 C ATOM 123 C GLN A 9 69.432 3.538 12.744 1.00 0.00 C ATOM 124 O GLN A 9 69.900 2.458 13.098 1.00 0.00 O ATOM 125 CB GLN A 9 71.624 4.196 11.699 1.00 0.00 C ATOM 126 CG GLN A 9 72.335 4.959 10.590 1.00 0.00 C ATOM 127 CD GLN A 9 73.836 4.749 10.594 1.00 0.00 C ATOM 128 OE1 GLN A 9 74.446 4.518 11.637 1.00 0.00 O ATOM 129 NE2 GLN A 9 74.445 4.828 9.421 1.00 0.00 N ATOM 0 H GLN A 9 69.394 6.164 10.866 1.00 0.00 H new ATOM 0 HA GLN A 9 69.737 3.995 10.706 1.00 0.00 H new ATOM 0 HB2 GLN A 9 71.998 4.535 12.665 1.00 0.00 H new ATOM 0 HB3 GLN A 9 71.866 3.136 11.618 1.00 0.00 H new ATOM 0 HG2 GLN A 9 71.933 4.647 9.626 1.00 0.00 H new ATOM 0 HG3 GLN A 9 72.122 6.023 10.695 1.00 0.00 H new ATOM 0 HE21 GLN A 9 73.905 5.021 8.578 1.00 0.00 H new ATOM 0 HE22 GLN A 9 75.455 4.695 9.361 1.00 0.00 H new ATOM 138 N HIS A 10 68.305 4.030 13.242 1.00 0.00 N ATOM 139 CA HIS A 10 67.516 3.290 14.217 1.00 0.00 C ATOM 140 C HIS A 10 66.342 2.600 13.538 1.00 0.00 C ATOM 141 O HIS A 10 66.074 2.840 12.358 1.00 0.00 O ATOM 142 CB HIS A 10 67.022 4.200 15.345 1.00 0.00 C ATOM 143 CG HIS A 10 68.048 4.430 16.412 1.00 0.00 C ATOM 144 ND1 HIS A 10 68.892 5.521 16.432 1.00 0.00 N ATOM 145 CD2 HIS A 10 68.359 3.699 17.509 1.00 0.00 C ATOM 146 CE1 HIS A 10 69.675 5.449 17.492 1.00 0.00 C ATOM 147 NE2 HIS A 10 69.375 4.352 18.160 1.00 0.00 N ATOM 0 H HIS A 10 67.917 4.938 12.987 1.00 0.00 H new ATOM 0 HA HIS A 10 68.161 2.532 14.660 1.00 0.00 H new ATOM 0 HB2 HIS A 10 66.724 5.160 14.924 1.00 0.00 H new ATOM 0 HB3 HIS A 10 66.132 3.759 15.795 1.00 0.00 H new ATOM 0 HD2 HIS A 10 67.894 2.774 17.815 1.00 0.00 H new ATOM 0 HE1 HIS A 10 70.434 6.167 17.766 1.00 0.00 H new ATOM 0 HE2 HIS A 10 69.825 4.040 19.020 1.00 0.00 H new ATOM 156 N VAL A 11 65.648 1.759 14.293 1.00 0.00 N ATOM 157 CA VAL A 11 64.597 0.904 13.757 1.00 0.00 C ATOM 158 C VAL A 11 63.396 1.685 13.206 1.00 0.00 C ATOM 159 O VAL A 11 62.902 2.639 13.815 1.00 0.00 O ATOM 160 CB VAL A 11 64.109 -0.103 14.827 1.00 0.00 C ATOM 161 CG1 VAL A 11 63.534 0.621 16.038 1.00 0.00 C ATOM 162 CG2 VAL A 11 63.089 -1.071 14.243 1.00 0.00 C ATOM 0 H VAL A 11 65.798 1.650 15.296 1.00 0.00 H new ATOM 0 HA VAL A 11 65.047 0.371 12.919 1.00 0.00 H new ATOM 0 HB VAL A 11 64.972 -0.681 15.157 1.00 0.00 H new ATOM 0 HG11 VAL A 11 63.199 -0.110 16.774 1.00 0.00 H new ATOM 0 HG12 VAL A 11 64.302 1.256 16.481 1.00 0.00 H new ATOM 0 HG13 VAL A 11 62.690 1.236 15.727 1.00 0.00 H new ATOM 0 HG21 VAL A 11 62.763 -1.767 15.016 1.00 0.00 H new ATOM 0 HG22 VAL A 11 62.229 -0.513 13.871 1.00 0.00 H new ATOM 0 HG23 VAL A 11 63.543 -1.627 13.423 1.00 0.00 H new ATOM 172 N LEU A 12 62.967 1.276 12.021 1.00 0.00 N ATOM 173 CA LEU A 12 61.693 1.686 11.459 1.00 0.00 C ATOM 174 C LEU A 12 60.687 0.569 11.689 1.00 0.00 C ATOM 175 O LEU A 12 60.773 -0.486 11.054 1.00 0.00 O ATOM 176 CB LEU A 12 61.820 1.952 9.955 1.00 0.00 C ATOM 177 CG LEU A 12 62.707 3.130 9.556 1.00 0.00 C ATOM 178 CD1 LEU A 12 62.889 3.163 8.046 1.00 0.00 C ATOM 179 CD2 LEU A 12 62.104 4.435 10.044 1.00 0.00 C ATOM 0 H LEU A 12 63.498 0.646 11.420 1.00 0.00 H new ATOM 0 HA LEU A 12 61.367 2.607 11.943 1.00 0.00 H new ATOM 0 HB2 LEU A 12 62.209 1.052 9.479 1.00 0.00 H new ATOM 0 HB3 LEU A 12 60.822 2.121 9.550 1.00 0.00 H new ATOM 0 HG LEU A 12 63.684 3.005 10.023 1.00 0.00 H new ATOM 0 HD11 LEU A 12 63.523 4.007 7.774 1.00 0.00 H new ATOM 0 HD12 LEU A 12 63.358 2.236 7.716 1.00 0.00 H new ATOM 0 HD13 LEU A 12 61.917 3.270 7.565 1.00 0.00 H new ATOM 0 HD21 LEU A 12 62.748 5.265 9.752 1.00 0.00 H new ATOM 0 HD22 LEU A 12 61.117 4.568 9.601 1.00 0.00 H new ATOM 0 HD23 LEU A 12 62.014 4.411 11.130 1.00 0.00 H new ATOM 191 N ASP A 13 59.766 0.779 12.614 1.00 0.00 N ATOM 192 CA ASP A 13 58.801 -0.256 12.963 1.00 0.00 C ATOM 193 C ASP A 13 57.488 -0.039 12.232 1.00 0.00 C ATOM 194 O ASP A 13 56.988 1.084 12.145 1.00 0.00 O ATOM 195 CB ASP A 13 58.570 -0.289 14.472 1.00 0.00 C ATOM 196 CG ASP A 13 57.643 -1.414 14.894 1.00 0.00 C ATOM 197 OD1 ASP A 13 57.816 -2.551 14.401 1.00 0.00 O ATOM 198 OD2 ASP A 13 56.750 -1.170 15.734 1.00 0.00 O ATOM 0 H ASP A 13 59.664 1.650 13.135 1.00 0.00 H new ATOM 0 HA ASP A 13 59.210 -1.218 12.654 1.00 0.00 H new ATOM 0 HB2 ASP A 13 59.528 -0.402 14.980 1.00 0.00 H new ATOM 0 HB3 ASP A 13 58.149 0.664 14.793 1.00 0.00 H new ATOM 203 N GLN A 14 56.941 -1.120 11.705 1.00 0.00 N ATOM 204 CA GLN A 14 55.722 -1.057 10.922 1.00 0.00 C ATOM 205 C GLN A 14 54.509 -1.335 11.796 1.00 0.00 C ATOM 206 O GLN A 14 54.180 -2.488 12.076 1.00 0.00 O ATOM 207 CB GLN A 14 55.757 -2.055 9.753 1.00 0.00 C ATOM 208 CG GLN A 14 56.824 -1.760 8.705 1.00 0.00 C ATOM 209 CD GLN A 14 58.234 -2.000 9.209 1.00 0.00 C ATOM 210 OE1 GLN A 14 58.470 -2.868 10.051 1.00 0.00 O ATOM 211 NE2 GLN A 14 59.179 -1.229 8.703 1.00 0.00 N ATOM 0 H GLN A 14 57.326 -2.059 11.807 1.00 0.00 H new ATOM 0 HA GLN A 14 55.646 -0.049 10.514 1.00 0.00 H new ATOM 0 HB2 GLN A 14 55.923 -3.056 10.151 1.00 0.00 H new ATOM 0 HB3 GLN A 14 54.781 -2.062 9.268 1.00 0.00 H new ATOM 0 HG2 GLN A 14 56.647 -2.384 7.829 1.00 0.00 H new ATOM 0 HG3 GLN A 14 56.731 -0.723 8.382 1.00 0.00 H new ATOM 0 HE21 GLN A 14 58.942 -0.522 8.007 1.00 0.00 H new ATOM 0 HE22 GLN A 14 60.146 -1.341 9.008 1.00 0.00 H new ATOM 220 N ASP A 15 53.871 -0.272 12.259 1.00 0.00 N ATOM 221 CA ASP A 15 52.610 -0.396 12.981 1.00 0.00 C ATOM 222 C ASP A 15 51.500 -0.739 11.997 1.00 0.00 C ATOM 223 O ASP A 15 50.528 -1.423 12.324 1.00 0.00 O ATOM 224 CB ASP A 15 52.288 0.910 13.710 1.00 0.00 C ATOM 225 CG ASP A 15 50.909 0.904 14.332 1.00 0.00 C ATOM 226 OD1 ASP A 15 50.739 0.302 15.413 1.00 0.00 O ATOM 227 OD2 ASP A 15 49.990 1.517 13.751 1.00 0.00 O ATOM 0 H ASP A 15 54.203 0.686 12.149 1.00 0.00 H new ATOM 0 HA ASP A 15 52.693 -1.191 13.722 1.00 0.00 H new ATOM 0 HB2 ASP A 15 53.033 1.081 14.488 1.00 0.00 H new ATOM 0 HB3 ASP A 15 52.363 1.741 13.009 1.00 0.00 H new ATOM 232 N ASN A 16 51.686 -0.267 10.776 1.00 0.00 N ATOM 233 CA ASN A 16 50.762 -0.506 9.680 1.00 0.00 C ATOM 234 C ASN A 16 51.508 -0.247 8.376 1.00 0.00 C ATOM 235 O ASN A 16 52.719 -0.459 8.312 1.00 0.00 O ATOM 236 CB ASN A 16 49.520 0.395 9.809 1.00 0.00 C ATOM 237 CG ASN A 16 49.845 1.881 9.811 1.00 0.00 C ATOM 238 OD1 ASN A 16 49.908 2.515 8.760 1.00 0.00 O ATOM 239 ND2 ASN A 16 50.038 2.450 10.990 1.00 0.00 N ATOM 0 H ASN A 16 52.493 0.300 10.515 1.00 0.00 H new ATOM 0 HA ASN A 16 50.405 -1.536 9.700 1.00 0.00 H new ATOM 0 HB2 ASN A 16 48.839 0.181 8.985 1.00 0.00 H new ATOM 0 HB3 ASN A 16 48.994 0.145 10.730 1.00 0.00 H new ATOM 0 HD21 ASN A 16 50.247 3.447 11.047 1.00 0.00 H new ATOM 0 HD22 ASN A 16 49.978 1.892 11.842 1.00 0.00 H new ATOM 246 N GLY A 17 50.811 0.227 7.351 1.00 0.00 N ATOM 247 CA GLY A 17 51.469 0.560 6.096 1.00 0.00 C ATOM 248 C GLY A 17 52.279 1.849 6.176 1.00 0.00 C ATOM 249 O GLY A 17 52.510 2.513 5.167 1.00 0.00 O ATOM 0 H GLY A 17 49.804 0.388 7.363 1.00 0.00 H new ATOM 0 HA2 GLY A 17 52.127 -0.260 5.808 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.718 0.657 5.312 1.00 0.00 H new ATOM 253 N HIS A 18 52.703 2.201 7.381 1.00 0.00 N ATOM 254 CA HIS A 18 53.511 3.387 7.607 1.00 0.00 C ATOM 255 C HIS A 18 54.683 3.045 8.513 1.00 0.00 C ATOM 256 O HIS A 18 54.515 2.341 9.512 1.00 0.00 O ATOM 257 CB HIS A 18 52.691 4.508 8.259 1.00 0.00 C ATOM 258 CG HIS A 18 51.577 5.042 7.415 1.00 0.00 C ATOM 259 ND1 HIS A 18 50.322 5.300 7.911 1.00 0.00 N ATOM 260 CD2 HIS A 18 51.545 5.409 6.116 1.00 0.00 C ATOM 261 CE1 HIS A 18 49.565 5.800 6.954 1.00 0.00 C ATOM 262 NE2 HIS A 18 50.284 5.882 5.849 1.00 0.00 N ATOM 0 H HIS A 18 52.496 1.672 8.228 1.00 0.00 H new ATOM 0 HA HIS A 18 53.869 3.735 6.638 1.00 0.00 H new ATOM 0 HB2 HIS A 18 52.273 4.136 9.195 1.00 0.00 H new ATOM 0 HB3 HIS A 18 53.361 5.329 8.513 1.00 0.00 H new ATOM 0 HD2 HIS A 18 52.363 5.343 5.414 1.00 0.00 H new ATOM 0 HE1 HIS A 18 48.531 6.093 7.057 1.00 0.00 H new ATOM 0 HE2 HIS A 18 49.958 6.237 4.950 1.00 0.00 H new ATOM 271 N ALA A 19 55.862 3.535 8.169 1.00 0.00 N ATOM 272 CA ALA A 19 57.033 3.344 9.005 1.00 0.00 C ATOM 273 C ALA A 19 57.315 4.615 9.793 1.00 0.00 C ATOM 274 O ALA A 19 57.815 5.603 9.250 1.00 0.00 O ATOM 275 CB ALA A 19 58.242 2.949 8.170 1.00 0.00 C ATOM 0 H ALA A 19 56.033 4.068 7.316 1.00 0.00 H new ATOM 0 HA ALA A 19 56.834 2.531 9.703 1.00 0.00 H new ATOM 0 HB1 ALA A 19 59.105 2.812 8.821 1.00 0.00 H new ATOM 0 HB2 ALA A 19 58.033 2.017 7.645 1.00 0.00 H new ATOM 0 HB3 ALA A 19 58.456 3.734 7.445 1.00 0.00 H new ATOM 281 N ARG A 20 56.955 4.600 11.065 1.00 0.00 N ATOM 282 CA ARG A 20 57.163 5.752 11.923 1.00 0.00 C ATOM 283 C ARG A 20 58.396 5.530 12.787 1.00 0.00 C ATOM 284 O ARG A 20 58.403 4.673 13.672 1.00 0.00 O ATOM 285 CB ARG A 20 55.924 6.007 12.787 1.00 0.00 C ATOM 286 CG ARG A 20 56.034 7.233 13.684 1.00 0.00 C ATOM 287 CD ARG A 20 54.690 7.599 14.293 1.00 0.00 C ATOM 288 NE ARG A 20 53.729 8.025 13.273 1.00 0.00 N ATOM 289 CZ ARG A 20 52.417 7.793 13.329 1.00 0.00 C ATOM 290 NH1 ARG A 20 51.891 7.161 14.367 1.00 0.00 N ATOM 291 NH2 ARG A 20 51.632 8.212 12.345 1.00 0.00 N ATOM 0 H ARG A 20 56.517 3.802 11.526 1.00 0.00 H new ATOM 0 HA ARG A 20 57.325 6.635 11.305 1.00 0.00 H new ATOM 0 HB2 ARG A 20 55.058 6.123 12.136 1.00 0.00 H new ATOM 0 HB3 ARG A 20 55.741 5.130 13.408 1.00 0.00 H new ATOM 0 HG2 ARG A 20 56.755 7.040 14.479 1.00 0.00 H new ATOM 0 HG3 ARG A 20 56.414 8.075 13.106 1.00 0.00 H new ATOM 0 HD2 ARG A 20 54.290 6.741 14.834 1.00 0.00 H new ATOM 0 HD3 ARG A 20 54.826 8.399 15.021 1.00 0.00 H new ATOM 0 HE ARG A 20 54.088 8.534 12.465 1.00 0.00 H new ATOM 0 HH11 ARG A 20 52.490 6.848 15.131 1.00 0.00 H new ATOM 0 HH12 ARG A 20 50.887 6.987 14.403 1.00 0.00 H new ATOM 0 HH21 ARG A 20 52.033 8.709 11.550 1.00 0.00 H new ATOM 0 HH22 ARG A 20 50.628 8.037 12.384 1.00 0.00 H new ATOM 305 N CYS A 21 59.442 6.293 12.507 1.00 0.00 N ATOM 306 CA CYS A 21 60.719 6.125 13.182 1.00 0.00 C ATOM 307 C CYS A 21 60.645 6.605 14.627 1.00 0.00 C ATOM 308 O CYS A 21 60.642 7.814 14.892 1.00 0.00 O ATOM 309 CB CYS A 21 61.809 6.890 12.426 1.00 0.00 C ATOM 310 SG CYS A 21 63.491 6.593 13.028 1.00 0.00 S ATOM 0 H CYS A 21 59.430 7.039 11.812 1.00 0.00 H new ATOM 0 HA CYS A 21 60.964 5.063 13.193 1.00 0.00 H new ATOM 0 HB2 CYS A 21 61.761 6.618 11.372 1.00 0.00 H new ATOM 0 HB3 CYS A 21 61.597 7.957 12.490 1.00 0.00 H new ATOM 0 HG CYS A 21 63.620 7.096 14.220 1.00 0.00 H new ATOM 315 N ARG A 22 60.580 5.655 15.555 1.00 0.00 N ATOM 316 CA ARG A 22 60.541 5.970 16.978 1.00 0.00 C ATOM 317 C ARG A 22 61.896 6.476 17.460 1.00 0.00 C ATOM 318 O ARG A 22 62.739 5.701 17.908 1.00 0.00 O ATOM 319 CB ARG A 22 60.110 4.748 17.794 1.00 0.00 C ATOM 320 CG ARG A 22 58.632 4.417 17.664 1.00 0.00 C ATOM 321 CD ARG A 22 58.271 3.167 18.450 1.00 0.00 C ATOM 322 NE ARG A 22 56.826 2.944 18.498 1.00 0.00 N ATOM 323 CZ ARG A 22 56.210 1.918 17.915 1.00 0.00 C ATOM 324 NH1 ARG A 22 56.915 1.022 17.232 1.00 0.00 N ATOM 325 NH2 ARG A 22 54.893 1.788 18.029 1.00 0.00 N ATOM 0 H ARG A 22 60.553 4.657 15.345 1.00 0.00 H new ATOM 0 HA ARG A 22 59.806 6.761 17.125 1.00 0.00 H new ATOM 0 HB2 ARG A 22 60.696 3.885 17.477 1.00 0.00 H new ATOM 0 HB3 ARG A 22 60.343 4.923 18.844 1.00 0.00 H new ATOM 0 HG2 ARG A 22 58.037 5.257 18.021 1.00 0.00 H new ATOM 0 HG3 ARG A 22 58.381 4.273 16.613 1.00 0.00 H new ATOM 0 HD2 ARG A 22 58.756 2.302 17.997 1.00 0.00 H new ATOM 0 HD3 ARG A 22 58.658 3.254 19.465 1.00 0.00 H new ATOM 0 HE ARG A 22 56.255 3.616 19.010 1.00 0.00 H new ATOM 0 HH11 ARG A 22 57.927 1.121 17.155 1.00 0.00 H new ATOM 0 HH12 ARG A 22 56.444 0.236 16.785 1.00 0.00 H new ATOM 0 HH21 ARG A 22 54.357 2.473 18.562 1.00 0.00 H new ATOM 0 HH22 ARG A 22 54.418 1.003 17.584 1.00 0.00 H new ATOM 339 N SER A 23 62.096 7.782 17.316 1.00 0.00 N ATOM 340 CA SER A 23 63.323 8.464 17.714 1.00 0.00 C ATOM 341 C SER A 23 63.246 9.920 17.273 1.00 0.00 C ATOM 342 O SER A 23 63.152 10.833 18.091 1.00 0.00 O ATOM 343 CB SER A 23 64.562 7.789 17.099 1.00 0.00 C ATOM 344 OG SER A 23 64.368 7.524 15.715 1.00 0.00 O ATOM 0 H SER A 23 61.398 8.407 16.913 1.00 0.00 H new ATOM 0 HA SER A 23 63.420 8.408 18.798 1.00 0.00 H new ATOM 0 HB2 SER A 23 65.433 8.431 17.231 1.00 0.00 H new ATOM 0 HB3 SER A 23 64.771 6.857 17.625 1.00 0.00 H new ATOM 0 HG SER A 23 65.222 7.611 15.242 1.00 0.00 H new ATOM 350 N CYS A 24 63.249 10.119 15.962 1.00 0.00 N ATOM 351 CA CYS A 24 63.152 11.450 15.383 1.00 0.00 C ATOM 352 C CYS A 24 61.705 11.799 15.060 1.00 0.00 C ATOM 353 O CYS A 24 61.360 12.967 14.889 1.00 0.00 O ATOM 354 CB CYS A 24 64.019 11.543 14.120 1.00 0.00 C ATOM 355 SG CYS A 24 63.858 10.132 12.987 1.00 0.00 S ATOM 0 H CYS A 24 63.318 9.368 15.275 1.00 0.00 H new ATOM 0 HA CYS A 24 63.518 12.169 16.116 1.00 0.00 H new ATOM 0 HB2 CYS A 24 63.759 12.455 13.583 1.00 0.00 H new ATOM 0 HB3 CYS A 24 65.063 11.636 14.418 1.00 0.00 H new ATOM 0 HG CYS A 24 64.997 9.916 12.399 1.00 0.00 H new ATOM 360 N GLY A 25 60.856 10.779 14.987 1.00 0.00 N ATOM 361 CA GLY A 25 59.470 10.999 14.625 1.00 0.00 C ATOM 362 C GLY A 25 59.301 11.131 13.128 1.00 0.00 C ATOM 363 O GLY A 25 58.260 11.578 12.644 1.00 0.00 O ATOM 0 H GLY A 25 61.103 9.807 15.172 1.00 0.00 H new ATOM 0 HA2 GLY A 25 58.862 10.171 14.989 1.00 0.00 H new ATOM 0 HA3 GLY A 25 59.104 11.902 15.114 1.00 0.00 H new ATOM 367 N GLU A 26 60.343 10.744 12.400 1.00 0.00 N ATOM 368 CA GLU A 26 60.348 10.817 10.948 1.00 0.00 C ATOM 369 C GLU A 26 59.242 9.949 10.372 1.00 0.00 C ATOM 370 O GLU A 26 59.101 8.776 10.737 1.00 0.00 O ATOM 371 CB GLU A 26 61.706 10.367 10.404 1.00 0.00 C ATOM 372 CG GLU A 26 61.869 10.573 8.910 1.00 0.00 C ATOM 373 CD GLU A 26 61.787 12.033 8.518 1.00 0.00 C ATOM 374 OE1 GLU A 26 60.672 12.514 8.237 1.00 0.00 O ATOM 375 OE2 GLU A 26 62.842 12.702 8.495 1.00 0.00 O ATOM 0 H GLU A 26 61.204 10.372 12.801 1.00 0.00 H new ATOM 0 HA GLU A 26 60.172 11.851 10.650 1.00 0.00 H new ATOM 0 HB2 GLU A 26 62.493 10.913 10.924 1.00 0.00 H new ATOM 0 HB3 GLU A 26 61.846 9.310 10.632 1.00 0.00 H new ATOM 0 HG2 GLU A 26 62.830 10.167 8.592 1.00 0.00 H new ATOM 0 HG3 GLU A 26 61.097 10.014 8.382 1.00 0.00 H new ATOM 382 N PHE A 27 58.464 10.531 9.476 1.00 0.00 N ATOM 383 CA PHE A 27 57.351 9.830 8.872 1.00 0.00 C ATOM 384 C PHE A 27 57.744 9.289 7.504 1.00 0.00 C ATOM 385 O PHE A 27 57.883 10.036 6.533 1.00 0.00 O ATOM 386 CB PHE A 27 56.110 10.739 8.782 1.00 0.00 C ATOM 387 CG PHE A 27 56.329 12.053 8.071 1.00 0.00 C ATOM 388 CD1 PHE A 27 56.977 13.103 8.704 1.00 0.00 C ATOM 389 CD2 PHE A 27 55.870 12.240 6.775 1.00 0.00 C ATOM 390 CE1 PHE A 27 57.168 14.309 8.059 1.00 0.00 C ATOM 391 CE2 PHE A 27 56.058 13.444 6.126 1.00 0.00 C ATOM 392 CZ PHE A 27 56.708 14.479 6.769 1.00 0.00 C ATOM 0 H PHE A 27 58.585 11.490 9.152 1.00 0.00 H new ATOM 0 HA PHE A 27 57.090 8.984 9.507 1.00 0.00 H new ATOM 0 HB2 PHE A 27 55.316 10.195 8.270 1.00 0.00 H new ATOM 0 HB3 PHE A 27 55.755 10.945 9.792 1.00 0.00 H new ATOM 0 HD1 PHE A 27 57.337 12.976 9.714 1.00 0.00 H new ATOM 0 HD2 PHE A 27 55.360 11.434 6.268 1.00 0.00 H new ATOM 0 HE1 PHE A 27 57.676 15.118 8.563 1.00 0.00 H new ATOM 0 HE2 PHE A 27 55.697 13.576 5.117 1.00 0.00 H new ATOM 0 HZ PHE A 27 56.856 15.421 6.262 1.00 0.00 H new ATOM 402 N ILE A 28 57.964 7.989 7.442 1.00 0.00 N ATOM 403 CA ILE A 28 58.325 7.344 6.196 1.00 0.00 C ATOM 404 C ILE A 28 57.208 6.412 5.750 1.00 0.00 C ATOM 405 O ILE A 28 56.999 5.346 6.329 1.00 0.00 O ATOM 406 CB ILE A 28 59.647 6.553 6.325 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.767 7.472 6.822 1.00 0.00 C ATOM 408 CG2 ILE A 28 60.023 5.929 4.987 1.00 0.00 C ATOM 409 CD1 ILE A 28 62.103 6.782 6.992 1.00 0.00 C ATOM 0 H ILE A 28 57.899 7.359 8.242 1.00 0.00 H new ATOM 0 HA ILE A 28 58.472 8.124 5.449 1.00 0.00 H new ATOM 0 HB ILE A 28 59.507 5.753 7.051 1.00 0.00 H new ATOM 0 HG12 ILE A 28 60.883 8.298 6.120 1.00 0.00 H new ATOM 0 HG13 ILE A 28 60.470 7.905 7.777 1.00 0.00 H new ATOM 0 HG21 ILE A 28 60.956 5.375 5.093 1.00 0.00 H new ATOM 0 HG22 ILE A 28 59.232 5.250 4.667 1.00 0.00 H new ATOM 0 HG23 ILE A 28 60.150 6.715 4.242 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.841 7.501 7.346 1.00 0.00 H new ATOM 0 HD12 ILE A 28 62.006 5.974 7.717 1.00 0.00 H new ATOM 0 HD13 ILE A 28 62.426 6.373 6.035 1.00 0.00 H new ATOM 421 N GLU A 29 56.465 6.831 4.744 1.00 0.00 N ATOM 422 CA GLU A 29 55.386 6.017 4.218 1.00 0.00 C ATOM 423 C GLU A 29 55.917 5.098 3.132 1.00 0.00 C ATOM 424 O GLU A 29 57.071 5.215 2.721 1.00 0.00 O ATOM 425 CB GLU A 29 54.262 6.897 3.668 1.00 0.00 C ATOM 426 CG GLU A 29 53.641 7.809 4.711 1.00 0.00 C ATOM 427 CD GLU A 29 52.402 8.513 4.203 1.00 0.00 C ATOM 428 OE1 GLU A 29 52.535 9.568 3.556 1.00 0.00 O ATOM 429 OE2 GLU A 29 51.290 8.016 4.457 1.00 0.00 O ATOM 0 H GLU A 29 56.588 7.728 4.275 1.00 0.00 H new ATOM 0 HA GLU A 29 54.978 5.413 5.028 1.00 0.00 H new ATOM 0 HB2 GLU A 29 54.653 7.505 2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 29 53.485 6.259 3.246 1.00 0.00 H new ATOM 0 HG2 GLU A 29 53.386 7.224 5.594 1.00 0.00 H new ATOM 0 HG3 GLU A 29 54.375 8.552 5.022 1.00 0.00 H new ATOM 436 N MET A 30 55.087 4.180 2.680 1.00 0.00 N ATOM 437 CA MET A 30 55.483 3.266 1.626 1.00 0.00 C ATOM 438 C MET A 30 54.615 3.455 0.395 1.00 0.00 C ATOM 439 O MET A 30 53.389 3.361 0.460 1.00 0.00 O ATOM 440 CB MET A 30 55.427 1.822 2.113 1.00 0.00 C ATOM 441 CG MET A 30 56.613 1.446 2.986 1.00 0.00 C ATOM 442 SD MET A 30 56.575 -0.274 3.519 1.00 0.00 S ATOM 443 CE MET A 30 58.194 -0.423 4.264 1.00 0.00 C ATOM 0 H MET A 30 54.136 4.047 3.024 1.00 0.00 H new ATOM 0 HA MET A 30 56.514 3.491 1.351 1.00 0.00 H new ATOM 0 HB2 MET A 30 54.506 1.669 2.675 1.00 0.00 H new ATOM 0 HB3 MET A 30 55.390 1.155 1.252 1.00 0.00 H new ATOM 0 HG2 MET A 30 57.536 1.630 2.435 1.00 0.00 H new ATOM 0 HG3 MET A 30 56.631 2.093 3.863 1.00 0.00 H new ATOM 0 HE1 MET A 30 58.327 -1.436 4.645 1.00 0.00 H new ATOM 0 HE2 MET A 30 58.959 -0.213 3.517 1.00 0.00 H new ATOM 0 HE3 MET A 30 58.284 0.288 5.085 1.00 0.00 H new ATOM 453 N LYS A 31 55.265 3.740 -0.719 1.00 0.00 N ATOM 454 CA LYS A 31 54.575 3.968 -1.974 1.00 0.00 C ATOM 455 C LYS A 31 54.390 2.642 -2.703 1.00 0.00 C ATOM 456 O LYS A 31 55.367 1.961 -3.018 1.00 0.00 O ATOM 457 CB LYS A 31 55.377 4.950 -2.834 1.00 0.00 C ATOM 458 CG LYS A 31 54.571 5.614 -3.939 1.00 0.00 C ATOM 459 CD LYS A 31 55.453 6.488 -4.822 1.00 0.00 C ATOM 460 CE LYS A 31 56.244 7.510 -4.015 1.00 0.00 C ATOM 461 NZ LYS A 31 55.367 8.491 -3.324 1.00 0.00 N ATOM 0 H LYS A 31 56.280 3.819 -0.779 1.00 0.00 H new ATOM 0 HA LYS A 31 53.593 4.400 -1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 31 55.794 5.723 -2.189 1.00 0.00 H new ATOM 0 HB3 LYS A 31 56.218 4.420 -3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 31 54.087 4.850 -4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 31 53.779 6.220 -3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 31 56.143 5.856 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 31 54.832 7.007 -5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 31 56.855 6.991 -3.277 1.00 0.00 H new ATOM 0 HE3 LYS A 31 56.927 8.042 -4.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 55.953 9.164 -2.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 54.802 9.007 -4.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 54.732 7.989 -2.671 1.00 0.00 H new ATOM 475 N ALA A 32 53.139 2.273 -2.947 1.00 0.00 N ATOM 476 CA ALA A 32 52.822 0.993 -3.567 1.00 0.00 C ATOM 477 C ALA A 32 53.057 1.023 -5.075 1.00 0.00 C ATOM 478 O ALA A 32 52.305 1.657 -5.821 1.00 0.00 O ATOM 479 CB ALA A 32 51.382 0.606 -3.262 1.00 0.00 C ATOM 0 H ALA A 32 52.324 2.845 -2.724 1.00 0.00 H new ATOM 0 HA ALA A 32 53.491 0.243 -3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.156 -0.352 -3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.248 0.523 -2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 32 50.709 1.369 -3.654 1.00 0.00 H new ATOM 485 N LEU A 33 54.111 0.350 -5.512 1.00 0.00 N ATOM 486 CA LEU A 33 54.415 0.232 -6.929 1.00 0.00 C ATOM 487 C LEU A 33 54.264 -1.214 -7.382 1.00 0.00 C ATOM 488 O LEU A 33 54.326 -2.141 -6.573 1.00 0.00 O ATOM 489 CB LEU A 33 55.836 0.722 -7.219 1.00 0.00 C ATOM 490 CG LEU A 33 56.094 2.198 -6.913 1.00 0.00 C ATOM 491 CD1 LEU A 33 57.548 2.550 -7.179 1.00 0.00 C ATOM 492 CD2 LEU A 33 55.177 3.083 -7.742 1.00 0.00 C ATOM 0 H LEU A 33 54.774 -0.126 -4.900 1.00 0.00 H new ATOM 0 HA LEU A 33 53.711 0.854 -7.482 1.00 0.00 H new ATOM 0 HB2 LEU A 33 56.536 0.120 -6.639 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.057 0.542 -8.271 1.00 0.00 H new ATOM 0 HG LEU A 33 55.882 2.371 -5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 33 57.714 3.604 -6.956 1.00 0.00 H new ATOM 0 HD12 LEU A 33 58.192 1.939 -6.546 1.00 0.00 H new ATOM 0 HD13 LEU A 33 57.783 2.359 -8.226 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.375 4.130 -7.511 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.360 2.905 -8.802 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.138 2.850 -7.509 1.00 0.00 H new ATOM 504 N CYS A 34 54.057 -1.407 -8.674 1.00 0.00 N ATOM 505 CA CYS A 34 53.927 -2.744 -9.231 1.00 0.00 C ATOM 506 C CYS A 34 55.308 -3.320 -9.535 1.00 0.00 C ATOM 507 O CYS A 34 56.014 -2.805 -10.394 1.00 0.00 O ATOM 508 CB CYS A 34 53.077 -2.699 -10.501 1.00 0.00 C ATOM 509 SG CYS A 34 52.644 -4.325 -11.161 1.00 0.00 S ATOM 0 H CYS A 34 53.975 -0.654 -9.358 1.00 0.00 H new ATOM 0 HA CYS A 34 53.434 -3.388 -8.503 1.00 0.00 H new ATOM 0 HB2 CYS A 34 52.160 -2.148 -10.292 1.00 0.00 H new ATOM 0 HB3 CYS A 34 53.616 -2.141 -11.266 1.00 0.00 H new ATOM 0 HG CYS A 34 51.700 -4.197 -12.045 1.00 0.00 H new ATOM 514 N PRO A 35 55.700 -4.406 -8.852 1.00 0.00 N ATOM 515 CA PRO A 35 57.063 -4.955 -8.939 1.00 0.00 C ATOM 516 C PRO A 35 57.436 -5.463 -10.333 1.00 0.00 C ATOM 517 O PRO A 35 58.617 -5.608 -10.647 1.00 0.00 O ATOM 518 CB PRO A 35 57.051 -6.124 -7.942 1.00 0.00 C ATOM 519 CG PRO A 35 55.864 -5.888 -7.073 1.00 0.00 C ATOM 520 CD PRO A 35 54.857 -5.188 -7.934 1.00 0.00 C ATOM 0 HA PRO A 35 57.802 -4.184 -8.721 1.00 0.00 H new ATOM 0 HB2 PRO A 35 56.976 -7.081 -8.459 1.00 0.00 H new ATOM 0 HB3 PRO A 35 57.969 -6.150 -7.355 1.00 0.00 H new ATOM 0 HG2 PRO A 35 55.466 -6.828 -6.692 1.00 0.00 H new ATOM 0 HG3 PRO A 35 56.128 -5.280 -6.208 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.223 -5.894 -8.470 1.00 0.00 H new ATOM 0 HD3 PRO A 35 54.198 -4.549 -7.347 1.00 0.00 H new ATOM 528 N ASP A 36 56.440 -5.729 -11.168 1.00 0.00 N ATOM 529 CA ASP A 36 56.696 -6.308 -12.486 1.00 0.00 C ATOM 530 C ASP A 36 57.000 -5.243 -13.546 1.00 0.00 C ATOM 531 O ASP A 36 57.836 -5.463 -14.424 1.00 0.00 O ATOM 532 CB ASP A 36 55.526 -7.198 -12.937 1.00 0.00 C ATOM 533 CG ASP A 36 54.172 -6.514 -12.864 1.00 0.00 C ATOM 534 OD1 ASP A 36 54.041 -5.358 -13.313 1.00 0.00 O ATOM 535 OD2 ASP A 36 53.216 -7.115 -12.356 1.00 0.00 O ATOM 0 H ASP A 36 55.456 -5.556 -10.962 1.00 0.00 H new ATOM 0 HA ASP A 36 57.588 -6.927 -12.385 1.00 0.00 H new ATOM 0 HB2 ASP A 36 55.703 -7.523 -13.962 1.00 0.00 H new ATOM 0 HB3 ASP A 36 55.504 -8.094 -12.317 1.00 0.00 H new ATOM 540 N CYS A 37 56.338 -4.095 -13.470 1.00 0.00 N ATOM 541 CA CYS A 37 56.519 -3.045 -14.472 1.00 0.00 C ATOM 542 C CYS A 37 57.059 -1.762 -13.846 1.00 0.00 C ATOM 543 O CYS A 37 57.373 -0.799 -14.547 1.00 0.00 O ATOM 544 CB CYS A 37 55.199 -2.781 -15.214 1.00 0.00 C ATOM 545 SG CYS A 37 53.729 -2.670 -14.150 1.00 0.00 S ATOM 0 H CYS A 37 55.674 -3.865 -12.731 1.00 0.00 H new ATOM 0 HA CYS A 37 57.259 -3.392 -15.193 1.00 0.00 H new ATOM 0 HB2 CYS A 37 55.294 -1.851 -15.775 1.00 0.00 H new ATOM 0 HB3 CYS A 37 55.043 -3.577 -15.942 1.00 0.00 H new ATOM 0 HG CYS A 37 53.670 -3.717 -13.381 1.00 0.00 H new ATOM 550 N HIS A 38 57.151 -1.766 -12.521 1.00 0.00 N ATOM 551 CA HIS A 38 57.703 -0.656 -11.740 1.00 0.00 C ATOM 552 C HIS A 38 56.918 0.638 -11.957 1.00 0.00 C ATOM 553 O HIS A 38 57.422 1.732 -11.704 1.00 0.00 O ATOM 554 CB HIS A 38 59.183 -0.443 -12.071 1.00 0.00 C ATOM 555 CG HIS A 38 59.968 0.083 -10.909 1.00 0.00 C ATOM 556 ND1 HIS A 38 61.194 0.694 -11.031 1.00 0.00 N ATOM 557 CD2 HIS A 38 59.697 0.051 -9.587 1.00 0.00 C ATOM 558 CE1 HIS A 38 61.643 1.012 -9.828 1.00 0.00 C ATOM 559 NE2 HIS A 38 60.750 0.630 -8.931 1.00 0.00 N ATOM 0 H HIS A 38 56.841 -2.550 -11.947 1.00 0.00 H new ATOM 0 HA HIS A 38 57.613 -0.925 -10.688 1.00 0.00 H new ATOM 0 HB2 HIS A 38 59.617 -1.388 -12.399 1.00 0.00 H new ATOM 0 HB3 HIS A 38 59.267 0.253 -12.906 1.00 0.00 H new ATOM 0 HD2 HIS A 38 58.809 -0.358 -9.129 1.00 0.00 H new ATOM 0 HE1 HIS A 38 62.582 1.502 -9.614 1.00 0.00 H new ATOM 0 HE2 HIS A 38 60.832 0.747 -7.921 1.00 0.00 H new ATOM 568 N GLN A 39 55.681 0.508 -12.409 1.00 0.00 N ATOM 569 CA GLN A 39 54.832 1.662 -12.630 1.00 0.00 C ATOM 570 C GLN A 39 53.726 1.690 -11.579 1.00 0.00 C ATOM 571 O GLN A 39 53.414 0.655 -10.981 1.00 0.00 O ATOM 572 CB GLN A 39 54.270 1.628 -14.055 1.00 0.00 C ATOM 573 CG GLN A 39 55.363 1.658 -15.116 1.00 0.00 C ATOM 574 CD GLN A 39 54.828 1.617 -16.532 1.00 0.00 C ATOM 575 OE1 GLN A 39 53.747 2.123 -16.818 1.00 0.00 O ATOM 576 NE2 GLN A 39 55.591 1.015 -17.431 1.00 0.00 N ATOM 0 H GLN A 39 55.244 -0.387 -12.629 1.00 0.00 H new ATOM 0 HA GLN A 39 55.412 2.579 -12.528 1.00 0.00 H new ATOM 0 HB2 GLN A 39 53.669 0.728 -14.183 1.00 0.00 H new ATOM 0 HB3 GLN A 39 53.605 2.479 -14.200 1.00 0.00 H new ATOM 0 HG2 GLN A 39 55.960 2.561 -14.987 1.00 0.00 H new ATOM 0 HG3 GLN A 39 56.031 0.810 -14.963 1.00 0.00 H new ATOM 0 HE21 GLN A 39 56.483 0.607 -17.152 1.00 0.00 H new ATOM 0 HE22 GLN A 39 55.287 0.959 -18.403 1.00 0.00 H new ATOM 585 N PRO A 40 53.146 2.875 -11.319 1.00 0.00 N ATOM 586 CA PRO A 40 52.149 3.066 -10.254 1.00 0.00 C ATOM 587 C PRO A 40 50.929 2.156 -10.387 1.00 0.00 C ATOM 588 O PRO A 40 50.508 1.808 -11.494 1.00 0.00 O ATOM 589 CB PRO A 40 51.732 4.535 -10.397 1.00 0.00 C ATOM 590 CG PRO A 40 52.189 4.946 -11.756 1.00 0.00 C ATOM 591 CD PRO A 40 53.415 4.133 -12.038 1.00 0.00 C ATOM 0 HA PRO A 40 52.572 2.816 -9.281 1.00 0.00 H new ATOM 0 HB2 PRO A 40 50.653 4.649 -10.294 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.192 5.151 -9.625 1.00 0.00 H new ATOM 0 HG2 PRO A 40 51.416 4.759 -12.501 1.00 0.00 H new ATOM 0 HG3 PRO A 40 52.411 6.013 -11.788 1.00 0.00 H new ATOM 0 HD2 PRO A 40 53.553 3.967 -13.106 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.318 4.623 -11.673 1.00 0.00 H new ATOM 599 N LEU A 41 50.373 1.778 -9.246 1.00 0.00 N ATOM 600 CA LEU A 41 49.173 0.959 -9.203 1.00 0.00 C ATOM 601 C LEU A 41 47.931 1.832 -9.119 1.00 0.00 C ATOM 602 O LEU A 41 48.000 3.000 -8.733 1.00 0.00 O ATOM 603 CB LEU A 41 49.216 0.021 -7.995 1.00 0.00 C ATOM 604 CG LEU A 41 50.261 -1.092 -8.069 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.315 -1.861 -6.760 1.00 0.00 C ATOM 606 CD2 LEU A 41 49.946 -2.030 -9.221 1.00 0.00 C ATOM 0 H LEU A 41 50.740 2.029 -8.328 1.00 0.00 H new ATOM 0 HA LEU A 41 49.132 0.370 -10.119 1.00 0.00 H new ATOM 0 HB2 LEU A 41 49.405 0.615 -7.101 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.233 -0.434 -7.874 1.00 0.00 H new ATOM 0 HG LEU A 41 51.238 -0.640 -8.242 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.064 -2.649 -6.832 1.00 0.00 H new ATOM 0 HD12 LEU A 41 50.579 -1.182 -5.950 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.340 -2.305 -6.558 1.00 0.00 H new ATOM 0 HD21 LEU A 41 50.697 -2.819 -9.264 1.00 0.00 H new ATOM 0 HD22 LEU A 41 48.962 -2.474 -9.070 1.00 0.00 H new ATOM 0 HD23 LEU A 41 49.953 -1.472 -10.157 1.00 0.00 H new ATOM 618 N GLN A 42 46.800 1.262 -9.484 1.00 0.00 N ATOM 619 CA GLN A 42 45.532 1.941 -9.340 1.00 0.00 C ATOM 620 C GLN A 42 44.906 1.545 -8.014 1.00 0.00 C ATOM 621 O GLN A 42 44.496 0.396 -7.830 1.00 0.00 O ATOM 622 CB GLN A 42 44.589 1.592 -10.492 1.00 0.00 C ATOM 623 CG GLN A 42 43.276 2.359 -10.445 1.00 0.00 C ATOM 624 CD GLN A 42 42.308 1.950 -11.537 1.00 0.00 C ATOM 625 OE1 GLN A 42 42.352 0.688 -11.933 1.00 0.00 O flip ATOM 626 NE2 GLN A 42 41.520 2.761 -12.013 1.00 0.00 N flip ATOM 0 H GLN A 42 46.735 0.326 -9.884 1.00 0.00 H new ATOM 0 HA GLN A 42 45.702 3.017 -9.362 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.089 1.799 -11.438 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.379 0.523 -10.470 1.00 0.00 H new ATOM 0 HG2 GLN A 42 42.806 2.203 -9.474 1.00 0.00 H new ATOM 0 HG3 GLN A 42 43.482 3.426 -10.532 1.00 0.00 H new ATOM 0 HE21 GLN A 42 41.518 3.725 -11.680 1.00 0.00 H new ATOM 0 HE22 GLN A 42 40.867 2.471 -12.741 1.00 0.00 H new ATOM 635 N VAL A 43 44.871 2.484 -7.083 1.00 0.00 N ATOM 636 CA VAL A 43 44.286 2.238 -5.778 1.00 0.00 C ATOM 637 C VAL A 43 42.769 2.281 -5.872 1.00 0.00 C ATOM 638 O VAL A 43 42.170 3.356 -5.952 1.00 0.00 O ATOM 639 CB VAL A 43 44.773 3.265 -4.731 1.00 0.00 C ATOM 640 CG1 VAL A 43 44.205 2.947 -3.356 1.00 0.00 C ATOM 641 CG2 VAL A 43 46.294 3.307 -4.689 1.00 0.00 C ATOM 0 H VAL A 43 45.242 3.426 -7.209 1.00 0.00 H new ATOM 0 HA VAL A 43 44.607 1.248 -5.453 1.00 0.00 H new ATOM 0 HB VAL A 43 44.411 4.250 -5.027 1.00 0.00 H new ATOM 0 HG11 VAL A 43 44.562 3.683 -2.636 1.00 0.00 H new ATOM 0 HG12 VAL A 43 43.116 2.977 -3.396 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.530 1.953 -3.049 1.00 0.00 H new ATOM 0 HG21 VAL A 43 46.617 4.036 -3.946 1.00 0.00 H new ATOM 0 HG22 VAL A 43 46.678 2.322 -4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 43 46.677 3.593 -5.669 1.00 0.00 H new ATOM 651 N LEU A 44 42.158 1.108 -5.892 1.00 0.00 N ATOM 652 CA LEU A 44 40.713 1.000 -5.965 1.00 0.00 C ATOM 653 C LEU A 44 40.110 1.302 -4.603 1.00 0.00 C ATOM 654 O LEU A 44 39.934 0.405 -3.778 1.00 0.00 O ATOM 655 CB LEU A 44 40.294 -0.403 -6.425 1.00 0.00 C ATOM 656 CG LEU A 44 40.858 -0.846 -7.777 1.00 0.00 C ATOM 657 CD1 LEU A 44 40.429 -2.271 -8.092 1.00 0.00 C ATOM 658 CD2 LEU A 44 40.410 0.095 -8.887 1.00 0.00 C ATOM 0 H LEU A 44 42.645 0.213 -5.858 1.00 0.00 H new ATOM 0 HA LEU A 44 40.345 1.722 -6.694 1.00 0.00 H new ATOM 0 HB2 LEU A 44 40.604 -1.123 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.206 -0.441 -6.474 1.00 0.00 H new ATOM 0 HG LEU A 44 41.946 -0.812 -7.716 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.839 -2.570 -9.057 1.00 0.00 H new ATOM 0 HD12 LEU A 44 40.799 -2.942 -7.317 1.00 0.00 H new ATOM 0 HD13 LEU A 44 39.341 -2.324 -8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.824 -0.241 -9.838 1.00 0.00 H new ATOM 0 HD22 LEU A 44 39.322 0.097 -8.945 1.00 0.00 H new ATOM 0 HD23 LEU A 44 40.764 1.104 -8.674 1.00 0.00 H new ATOM 670 N LYS A 45 39.847 2.573 -4.353 1.00 0.00 N ATOM 671 CA LYS A 45 39.299 2.992 -3.079 1.00 0.00 C ATOM 672 C LYS A 45 37.787 3.129 -3.169 1.00 0.00 C ATOM 673 O LYS A 45 37.266 4.186 -3.515 1.00 0.00 O ATOM 674 CB LYS A 45 39.926 4.315 -2.632 1.00 0.00 C ATOM 675 CG LYS A 45 39.499 4.751 -1.237 1.00 0.00 C ATOM 676 CD LYS A 45 40.139 6.071 -0.839 1.00 0.00 C ATOM 677 CE LYS A 45 39.638 7.224 -1.695 1.00 0.00 C ATOM 678 NZ LYS A 45 40.316 8.498 -1.345 1.00 0.00 N ATOM 0 H LYS A 45 40.005 3.331 -5.017 1.00 0.00 H new ATOM 0 HA LYS A 45 39.536 2.229 -2.337 1.00 0.00 H new ATOM 0 HB2 LYS A 45 41.012 4.220 -2.658 1.00 0.00 H new ATOM 0 HB3 LYS A 45 39.657 5.094 -3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 45 38.414 4.848 -1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 45 39.773 3.982 -0.515 1.00 0.00 H new ATOM 0 HD2 LYS A 45 39.924 6.277 0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 45 41.222 5.993 -0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 45 39.808 6.998 -2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 45 38.562 7.335 -1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 39.951 9.263 -1.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 40.133 8.726 -0.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 41.340 8.399 -1.495 1.00 0.00 H new ATOM 692 N ALA A 46 37.092 2.042 -2.875 1.00 0.00 N ATOM 693 CA ALA A 46 35.636 2.047 -2.874 1.00 0.00 C ATOM 694 C ALA A 46 35.113 2.258 -1.458 1.00 0.00 C ATOM 695 O ALA A 46 33.921 2.093 -1.197 1.00 0.00 O ATOM 696 CB ALA A 46 35.106 0.744 -3.454 1.00 0.00 C ATOM 0 H ALA A 46 37.512 1.144 -2.634 1.00 0.00 H new ATOM 0 HA ALA A 46 35.284 2.869 -3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 46 34.016 0.760 -3.448 1.00 0.00 H new ATOM 0 HB2 ALA A 46 35.462 0.630 -4.478 1.00 0.00 H new ATOM 0 HB3 ALA A 46 35.460 -0.093 -2.852 1.00 0.00 H new ATOM 702 N CYS A 47 36.030 2.617 -0.552 1.00 0.00 N ATOM 703 CA CYS A 47 35.735 2.814 0.872 1.00 0.00 C ATOM 704 C CYS A 47 35.461 1.481 1.570 1.00 0.00 C ATOM 705 O CYS A 47 36.004 1.214 2.640 1.00 0.00 O ATOM 706 CB CYS A 47 34.567 3.788 1.073 1.00 0.00 C ATOM 707 SG CYS A 47 34.905 5.466 0.490 1.00 0.00 S ATOM 0 H CYS A 47 37.008 2.781 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 47 36.619 3.257 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 47 33.691 3.402 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 47 34.316 3.826 2.133 1.00 0.00 H new ATOM 0 HG CYS A 47 33.864 6.216 0.698 1.00 0.00 H new ATOM 713 N GLY A 48 34.627 0.649 0.959 1.00 0.00 N ATOM 714 CA GLY A 48 34.381 -0.678 1.487 1.00 0.00 C ATOM 715 C GLY A 48 35.618 -1.548 1.403 1.00 0.00 C ATOM 716 O GLY A 48 36.075 -2.092 2.410 1.00 0.00 O ATOM 0 H GLY A 48 34.116 0.871 0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 48 34.058 -0.603 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 48 33.568 -1.146 0.933 1.00 0.00 H new ATOM 720 N ALA A 49 36.156 -1.683 0.201 1.00 0.00 N ATOM 721 CA ALA A 49 37.392 -2.417 -0.010 1.00 0.00 C ATOM 722 C ALA A 49 38.399 -1.566 -0.769 1.00 0.00 C ATOM 723 O ALA A 49 38.044 -0.878 -1.731 1.00 0.00 O ATOM 724 CB ALA A 49 37.118 -3.711 -0.759 1.00 0.00 C ATOM 0 H ALA A 49 35.752 -1.290 -0.649 1.00 0.00 H new ATOM 0 HA ALA A 49 37.816 -2.662 0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 49 38.054 -4.249 -0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 49 36.433 -4.329 -0.179 1.00 0.00 H new ATOM 0 HB3 ALA A 49 36.671 -3.484 -1.727 1.00 0.00 H new ATOM 730 N VAL A 50 39.643 -1.595 -0.322 1.00 0.00 N ATOM 731 CA VAL A 50 40.720 -0.896 -1.006 1.00 0.00 C ATOM 732 C VAL A 50 41.655 -1.904 -1.666 1.00 0.00 C ATOM 733 O VAL A 50 42.384 -2.631 -0.984 1.00 0.00 O ATOM 734 CB VAL A 50 41.523 0.003 -0.040 1.00 0.00 C ATOM 735 CG1 VAL A 50 42.616 0.759 -0.783 1.00 0.00 C ATOM 736 CG2 VAL A 50 40.599 0.971 0.686 1.00 0.00 C ATOM 0 H VAL A 50 39.934 -2.098 0.516 1.00 0.00 H new ATOM 0 HA VAL A 50 40.271 -0.255 -1.765 1.00 0.00 H new ATOM 0 HB VAL A 50 41.999 -0.638 0.702 1.00 0.00 H new ATOM 0 HG11 VAL A 50 43.167 1.385 -0.081 1.00 0.00 H new ATOM 0 HG12 VAL A 50 43.299 0.048 -1.248 1.00 0.00 H new ATOM 0 HG13 VAL A 50 42.166 1.386 -1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 50 41.184 1.595 1.361 1.00 0.00 H new ATOM 0 HG22 VAL A 50 40.089 1.603 -0.042 1.00 0.00 H new ATOM 0 HG23 VAL A 50 39.861 0.409 1.259 1.00 0.00 H new ATOM 746 N ASP A 51 41.619 -1.957 -2.989 1.00 0.00 N ATOM 747 CA ASP A 51 42.393 -2.942 -3.734 1.00 0.00 C ATOM 748 C ASP A 51 43.491 -2.282 -4.551 1.00 0.00 C ATOM 749 O ASP A 51 43.378 -1.123 -4.949 1.00 0.00 O ATOM 750 CB ASP A 51 41.486 -3.761 -4.657 1.00 0.00 C ATOM 751 CG ASP A 51 40.530 -4.655 -3.895 1.00 0.00 C ATOM 752 OD1 ASP A 51 41.001 -5.608 -3.240 1.00 0.00 O ATOM 753 OD2 ASP A 51 39.304 -4.411 -3.944 1.00 0.00 O ATOM 0 H ASP A 51 41.062 -1.330 -3.570 1.00 0.00 H new ATOM 0 HA ASP A 51 42.857 -3.608 -3.006 1.00 0.00 H new ATOM 0 HB2 ASP A 51 40.915 -3.084 -5.293 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.102 -4.373 -5.316 1.00 0.00 H new ATOM 758 N TYR A 52 44.558 -3.026 -4.795 1.00 0.00 N ATOM 759 CA TYR A 52 45.670 -2.533 -5.593 1.00 0.00 C ATOM 760 C TYR A 52 45.693 -3.236 -6.943 1.00 0.00 C ATOM 761 O TYR A 52 46.048 -4.413 -7.039 1.00 0.00 O ATOM 762 CB TYR A 52 46.994 -2.741 -4.854 1.00 0.00 C ATOM 763 CG TYR A 52 47.047 -2.049 -3.509 1.00 0.00 C ATOM 764 CD1 TYR A 52 47.262 -0.679 -3.421 1.00 0.00 C ATOM 765 CD2 TYR A 52 46.870 -2.762 -2.330 1.00 0.00 C ATOM 766 CE1 TYR A 52 47.301 -0.041 -2.196 1.00 0.00 C ATOM 767 CE2 TYR A 52 46.907 -2.130 -1.102 1.00 0.00 C ATOM 768 CZ TYR A 52 47.121 -0.770 -1.041 1.00 0.00 C ATOM 769 OH TYR A 52 47.156 -0.138 0.179 1.00 0.00 O ATOM 0 H TYR A 52 44.678 -3.978 -4.450 1.00 0.00 H new ATOM 0 HA TYR A 52 45.538 -1.464 -5.758 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.158 -3.809 -4.711 1.00 0.00 H new ATOM 0 HB3 TYR A 52 47.810 -2.373 -5.476 1.00 0.00 H new ATOM 0 HD1 TYR A 52 47.401 -0.104 -4.324 1.00 0.00 H new ATOM 0 HD2 TYR A 52 46.701 -3.828 -2.374 1.00 0.00 H new ATOM 0 HE1 TYR A 52 47.472 1.024 -2.144 1.00 0.00 H new ATOM 0 HE2 TYR A 52 46.769 -2.699 -0.194 1.00 0.00 H new ATOM 0 HH TYR A 52 47.011 -0.795 0.892 1.00 0.00 H new ATOM 779 N PHE A 53 45.300 -2.512 -7.977 1.00 0.00 N ATOM 780 CA PHE A 53 45.159 -3.085 -9.307 1.00 0.00 C ATOM 781 C PHE A 53 46.182 -2.483 -10.262 1.00 0.00 C ATOM 782 O PHE A 53 46.343 -1.264 -10.326 1.00 0.00 O ATOM 783 CB PHE A 53 43.735 -2.830 -9.814 1.00 0.00 C ATOM 784 CG PHE A 53 43.451 -3.376 -11.184 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.196 -4.725 -11.369 1.00 0.00 C ATOM 786 CD2 PHE A 53 43.434 -2.538 -12.287 1.00 0.00 C ATOM 787 CE1 PHE A 53 42.930 -5.227 -12.627 1.00 0.00 C ATOM 788 CE2 PHE A 53 43.168 -3.035 -13.547 1.00 0.00 C ATOM 789 CZ PHE A 53 42.915 -4.382 -13.718 1.00 0.00 C ATOM 0 H PHE A 53 45.071 -1.520 -7.921 1.00 0.00 H new ATOM 0 HA PHE A 53 45.339 -4.159 -9.258 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.029 -3.268 -9.109 1.00 0.00 H new ATOM 0 HB3 PHE A 53 43.553 -1.755 -9.821 1.00 0.00 H new ATOM 0 HD1 PHE A 53 43.205 -5.392 -10.519 1.00 0.00 H new ATOM 0 HD2 PHE A 53 43.631 -1.484 -12.160 1.00 0.00 H new ATOM 0 HE1 PHE A 53 42.734 -6.281 -12.757 1.00 0.00 H new ATOM 0 HE2 PHE A 53 43.158 -2.371 -14.399 1.00 0.00 H new ATOM 0 HZ PHE A 53 42.706 -4.773 -14.703 1.00 0.00 H new ATOM 799 N CYS A 54 46.883 -3.338 -10.995 1.00 0.00 N ATOM 800 CA CYS A 54 47.837 -2.866 -11.986 1.00 0.00 C ATOM 801 C CYS A 54 47.105 -2.503 -13.265 1.00 0.00 C ATOM 802 O CYS A 54 46.902 -3.355 -14.137 1.00 0.00 O ATOM 803 CB CYS A 54 48.904 -3.936 -12.266 1.00 0.00 C ATOM 804 SG CYS A 54 50.124 -3.484 -13.536 1.00 0.00 S ATOM 0 H CYS A 54 46.809 -4.353 -10.922 1.00 0.00 H new ATOM 0 HA CYS A 54 48.340 -1.981 -11.597 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.431 -4.155 -11.337 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.405 -4.855 -12.573 1.00 0.00 H new ATOM 0 HG CYS A 54 50.859 -4.518 -13.819 1.00 0.00 H new ATOM 809 N GLN A 55 46.676 -1.246 -13.358 1.00 0.00 N ATOM 810 CA GLN A 55 46.016 -0.765 -14.560 1.00 0.00 C ATOM 811 C GLN A 55 47.041 -0.638 -15.671 1.00 0.00 C ATOM 812 O GLN A 55 47.716 0.381 -15.802 1.00 0.00 O ATOM 813 CB GLN A 55 45.304 0.567 -14.303 1.00 0.00 C ATOM 814 CG GLN A 55 44.631 1.145 -15.540 1.00 0.00 C ATOM 815 CD GLN A 55 43.601 2.201 -15.203 1.00 0.00 C ATOM 816 OE1 GLN A 55 43.916 3.386 -15.097 1.00 0.00 O ATOM 817 NE2 GLN A 55 42.360 1.779 -15.043 1.00 0.00 N ATOM 0 H GLN A 55 46.775 -0.550 -12.619 1.00 0.00 H new ATOM 0 HA GLN A 55 45.251 -1.480 -14.862 1.00 0.00 H new ATOM 0 HB2 GLN A 55 44.555 0.425 -13.524 1.00 0.00 H new ATOM 0 HB3 GLN A 55 46.027 1.288 -13.922 1.00 0.00 H new ATOM 0 HG2 GLN A 55 45.389 1.578 -16.193 1.00 0.00 H new ATOM 0 HG3 GLN A 55 44.152 0.340 -16.098 1.00 0.00 H new ATOM 0 HE21 GLN A 55 42.142 0.787 -15.140 1.00 0.00 H new ATOM 0 HE22 GLN A 55 41.619 2.445 -14.823 1.00 0.00 H new ATOM 826 N HIS A 56 47.113 -1.698 -16.461 1.00 0.00 N ATOM 827 CA HIS A 56 48.147 -1.926 -17.470 1.00 0.00 C ATOM 828 C HIS A 56 47.962 -3.337 -17.999 1.00 0.00 C ATOM 829 O HIS A 56 48.183 -3.617 -19.176 1.00 0.00 O ATOM 830 CB HIS A 56 49.574 -1.800 -16.901 1.00 0.00 C ATOM 831 CG HIS A 56 50.152 -0.416 -16.949 1.00 0.00 C ATOM 832 ND1 HIS A 56 50.143 0.362 -18.083 1.00 0.00 N ATOM 833 CD2 HIS A 56 50.732 0.339 -15.981 1.00 0.00 C ATOM 834 CE1 HIS A 56 50.684 1.532 -17.815 1.00 0.00 C ATOM 835 NE2 HIS A 56 51.049 1.549 -16.547 1.00 0.00 N ATOM 0 H HIS A 56 46.429 -2.454 -16.419 1.00 0.00 H new ATOM 0 HA HIS A 56 48.041 -1.169 -18.247 1.00 0.00 H new ATOM 0 HB2 HIS A 56 49.568 -2.140 -15.865 1.00 0.00 H new ATOM 0 HB3 HIS A 56 50.231 -2.472 -17.454 1.00 0.00 H new ATOM 0 HD2 HIS A 56 50.911 0.043 -14.958 1.00 0.00 H new ATOM 0 HE1 HIS A 56 50.808 2.343 -18.517 1.00 0.00 H new ATOM 0 HE2 HIS A 56 51.493 2.332 -16.067 1.00 0.00 H new ATOM 844 N GLY A 57 47.552 -4.225 -17.096 1.00 0.00 N ATOM 845 CA GLY A 57 47.295 -5.600 -17.466 1.00 0.00 C ATOM 846 C GLY A 57 48.097 -6.589 -16.644 1.00 0.00 C ATOM 847 O GLY A 57 48.873 -7.367 -17.191 1.00 0.00 O ATOM 0 H GLY A 57 47.394 -4.012 -16.111 1.00 0.00 H new ATOM 0 HA2 GLY A 57 46.233 -5.811 -17.345 1.00 0.00 H new ATOM 0 HA3 GLY A 57 47.529 -5.737 -18.522 1.00 0.00 H new ATOM 851 N HIS A 58 47.937 -6.547 -15.322 1.00 0.00 N ATOM 852 CA HIS A 58 48.580 -7.530 -14.443 1.00 0.00 C ATOM 853 C HIS A 58 47.624 -8.010 -13.357 1.00 0.00 C ATOM 854 O HIS A 58 47.965 -8.889 -12.566 1.00 0.00 O ATOM 855 CB HIS A 58 49.851 -6.963 -13.791 1.00 0.00 C ATOM 856 CG HIS A 58 51.018 -6.860 -14.725 1.00 0.00 C ATOM 857 ND1 HIS A 58 51.812 -5.726 -14.833 1.00 0.00 N ATOM 858 CD2 HIS A 58 51.520 -7.756 -15.607 1.00 0.00 C ATOM 859 CE1 HIS A 58 52.746 -5.951 -15.761 1.00 0.00 C ATOM 860 NE2 HIS A 58 52.586 -7.166 -16.234 1.00 0.00 N ATOM 0 H HIS A 58 47.373 -5.850 -14.836 1.00 0.00 H new ATOM 0 HA HIS A 58 48.859 -8.376 -15.071 1.00 0.00 H new ATOM 0 HB2 HIS A 58 49.631 -5.974 -13.389 1.00 0.00 H new ATOM 0 HB3 HIS A 58 50.128 -7.595 -12.947 1.00 0.00 H new ATOM 0 HD2 HIS A 58 51.148 -8.754 -15.784 1.00 0.00 H new ATOM 0 HE1 HIS A 58 53.507 -5.250 -16.071 1.00 0.00 H new ATOM 0 HE2 HIS A 58 53.163 -7.601 -16.954 1.00 0.00 H new ATOM 868 N GLY A 59 46.428 -7.435 -13.322 1.00 0.00 N ATOM 869 CA GLY A 59 45.459 -7.809 -12.309 1.00 0.00 C ATOM 870 C GLY A 59 45.785 -7.206 -10.959 1.00 0.00 C ATOM 871 O GLY A 59 46.347 -6.107 -10.884 1.00 0.00 O ATOM 0 H GLY A 59 46.112 -6.718 -13.975 1.00 0.00 H new ATOM 0 HA2 GLY A 59 44.466 -7.484 -12.620 1.00 0.00 H new ATOM 0 HA3 GLY A 59 45.427 -8.895 -12.222 1.00 0.00 H new ATOM 875 N LEU A 60 45.439 -7.917 -9.895 1.00 0.00 N ATOM 876 CA LEU A 60 45.704 -7.448 -8.544 1.00 0.00 C ATOM 877 C LEU A 60 46.953 -8.117 -7.988 1.00 0.00 C ATOM 878 O LEU A 60 47.253 -9.271 -8.313 1.00 0.00 O ATOM 879 CB LEU A 60 44.512 -7.719 -7.612 1.00 0.00 C ATOM 880 CG LEU A 60 43.249 -6.882 -7.865 1.00 0.00 C ATOM 881 CD1 LEU A 60 42.510 -7.365 -9.106 1.00 0.00 C ATOM 882 CD2 LEU A 60 42.333 -6.926 -6.652 1.00 0.00 C ATOM 0 H LEU A 60 44.973 -8.823 -9.943 1.00 0.00 H new ATOM 0 HA LEU A 60 45.861 -6.371 -8.593 1.00 0.00 H new ATOM 0 HB2 LEU A 60 44.246 -8.773 -7.693 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.835 -7.550 -6.585 1.00 0.00 H new ATOM 0 HG LEU A 60 43.556 -5.850 -8.036 1.00 0.00 H new ATOM 0 HD11 LEU A 60 41.620 -6.754 -9.260 1.00 0.00 H new ATOM 0 HD12 LEU A 60 43.163 -7.281 -9.974 1.00 0.00 H new ATOM 0 HD13 LEU A 60 42.217 -8.406 -8.973 1.00 0.00 H new ATOM 0 HD21 LEU A 60 41.443 -6.328 -6.847 1.00 0.00 H new ATOM 0 HD22 LEU A 60 42.041 -7.957 -6.453 1.00 0.00 H new ATOM 0 HD23 LEU A 60 42.858 -6.524 -5.785 1.00 0.00 H new ATOM 894 N ILE A 61 47.679 -7.392 -7.156 1.00 0.00 N ATOM 895 CA ILE A 61 48.896 -7.912 -6.557 1.00 0.00 C ATOM 896 C ILE A 61 48.670 -8.209 -5.082 1.00 0.00 C ATOM 897 O ILE A 61 47.905 -7.508 -4.415 1.00 0.00 O ATOM 898 CB ILE A 61 50.065 -6.913 -6.696 1.00 0.00 C ATOM 899 CG1 ILE A 61 50.206 -6.460 -8.149 1.00 0.00 C ATOM 900 CG2 ILE A 61 51.369 -7.536 -6.209 1.00 0.00 C ATOM 901 CD1 ILE A 61 51.275 -5.414 -8.350 1.00 0.00 C ATOM 0 H ILE A 61 47.446 -6.438 -6.879 1.00 0.00 H new ATOM 0 HA ILE A 61 49.156 -8.829 -7.086 1.00 0.00 H new ATOM 0 HB ILE A 61 49.847 -6.043 -6.076 1.00 0.00 H new ATOM 0 HG12 ILE A 61 50.434 -7.326 -8.771 1.00 0.00 H new ATOM 0 HG13 ILE A 61 49.251 -6.063 -8.492 1.00 0.00 H new ATOM 0 HG21 ILE A 61 52.179 -6.815 -6.316 1.00 0.00 H new ATOM 0 HG22 ILE A 61 51.269 -7.816 -5.160 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.592 -8.423 -6.802 1.00 0.00 H new ATOM 0 HD11 ILE A 61 51.321 -5.138 -9.404 1.00 0.00 H new ATOM 0 HD12 ILE A 61 51.038 -4.532 -7.754 1.00 0.00 H new ATOM 0 HD13 ILE A 61 52.239 -5.815 -8.037 1.00 0.00 H new ATOM 913 N SER A 62 49.306 -9.264 -4.589 1.00 0.00 N ATOM 914 CA SER A 62 49.256 -9.602 -3.176 1.00 0.00 C ATOM 915 C SER A 62 49.757 -8.425 -2.343 1.00 0.00 C ATOM 916 O SER A 62 50.815 -7.862 -2.632 1.00 0.00 O ATOM 917 CB SER A 62 50.111 -10.841 -2.913 1.00 0.00 C ATOM 918 OG SER A 62 49.822 -11.859 -3.856 1.00 0.00 O ATOM 0 H SER A 62 49.866 -9.903 -5.153 1.00 0.00 H new ATOM 0 HA SER A 62 48.226 -9.817 -2.892 1.00 0.00 H new ATOM 0 HB2 SER A 62 51.167 -10.578 -2.967 1.00 0.00 H new ATOM 0 HB3 SER A 62 49.925 -11.210 -1.904 1.00 0.00 H new ATOM 0 HG SER A 62 50.380 -12.643 -3.672 1.00 0.00 H new ATOM 924 N LYS A 63 48.994 -8.060 -1.318 1.00 0.00 N ATOM 925 CA LYS A 63 49.284 -6.875 -0.505 1.00 0.00 C ATOM 926 C LYS A 63 50.715 -6.892 0.034 1.00 0.00 C ATOM 927 O LYS A 63 51.385 -5.862 0.062 1.00 0.00 O ATOM 928 CB LYS A 63 48.297 -6.781 0.661 1.00 0.00 C ATOM 929 CG LYS A 63 46.841 -6.701 0.229 1.00 0.00 C ATOM 930 CD LYS A 63 45.911 -6.631 1.431 1.00 0.00 C ATOM 931 CE LYS A 63 44.448 -6.631 1.013 1.00 0.00 C ATOM 932 NZ LYS A 63 44.067 -7.886 0.312 1.00 0.00 N ATOM 0 H LYS A 63 48.161 -8.571 -1.025 1.00 0.00 H new ATOM 0 HA LYS A 63 49.177 -6.002 -1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 63 48.427 -7.650 1.306 1.00 0.00 H new ATOM 0 HB3 LYS A 63 48.538 -5.902 1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 63 46.694 -5.823 -0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 63 46.591 -7.572 -0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 63 46.101 -7.480 2.088 1.00 0.00 H new ATOM 0 HD3 LYS A 63 46.125 -5.729 2.005 1.00 0.00 H new ATOM 0 HE2 LYS A 63 43.820 -6.503 1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 63 44.258 -5.779 0.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 43.031 -7.943 0.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 44.480 -7.890 -0.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 44.423 -8.704 0.847 1.00 0.00 H new ATOM 946 N LYS A 64 51.183 -8.059 0.441 1.00 0.00 N ATOM 947 CA LYS A 64 52.506 -8.187 1.046 1.00 0.00 C ATOM 948 C LYS A 64 53.582 -8.461 -0.006 1.00 0.00 C ATOM 949 O LYS A 64 54.737 -8.720 0.333 1.00 0.00 O ATOM 950 CB LYS A 64 52.498 -9.303 2.089 1.00 0.00 C ATOM 951 CG LYS A 64 51.529 -9.066 3.237 1.00 0.00 C ATOM 952 CD LYS A 64 51.504 -10.244 4.193 1.00 0.00 C ATOM 953 CE LYS A 64 50.585 -9.987 5.375 1.00 0.00 C ATOM 954 NZ LYS A 64 50.523 -11.157 6.289 1.00 0.00 N ATOM 0 H LYS A 64 50.668 -8.936 0.365 1.00 0.00 H new ATOM 0 HA LYS A 64 52.745 -7.240 1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 64 52.243 -10.243 1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 64 53.504 -9.417 2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 64 51.816 -8.164 3.777 1.00 0.00 H new ATOM 0 HG3 LYS A 64 50.528 -8.896 2.841 1.00 0.00 H new ATOM 0 HD2 LYS A 64 51.174 -11.137 3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 64 52.514 -10.442 4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 64 50.936 -9.114 5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 64 49.583 -9.755 5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 49.886 -10.944 7.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 50.165 -11.984 5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 51.475 -11.363 6.654 1.00 0.00 H new ATOM 968 N ARG A 65 53.205 -8.401 -1.276 1.00 0.00 N ATOM 969 CA ARG A 65 54.148 -8.666 -2.356 1.00 0.00 C ATOM 970 C ARG A 65 54.339 -7.419 -3.222 1.00 0.00 C ATOM 971 O ARG A 65 55.180 -7.396 -4.124 1.00 0.00 O ATOM 972 CB ARG A 65 53.664 -9.845 -3.208 1.00 0.00 C ATOM 973 CG ARG A 65 54.729 -10.405 -4.138 1.00 0.00 C ATOM 974 CD ARG A 65 54.203 -11.570 -4.958 1.00 0.00 C ATOM 975 NE ARG A 65 53.749 -12.680 -4.121 1.00 0.00 N ATOM 976 CZ ARG A 65 53.741 -13.952 -4.512 1.00 0.00 C ATOM 977 NH1 ARG A 65 54.225 -14.290 -5.700 1.00 0.00 N ATOM 978 NH2 ARG A 65 53.262 -14.888 -3.703 1.00 0.00 N ATOM 0 H ARG A 65 52.260 -8.173 -1.583 1.00 0.00 H new ATOM 0 HA ARG A 65 55.111 -8.928 -1.918 1.00 0.00 H new ATOM 0 HB2 ARG A 65 53.316 -10.640 -2.548 1.00 0.00 H new ATOM 0 HB3 ARG A 65 52.807 -9.525 -3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 65 55.079 -9.618 -4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 65 55.589 -10.731 -3.552 1.00 0.00 H new ATOM 0 HD2 ARG A 65 53.378 -11.228 -5.583 1.00 0.00 H new ATOM 0 HD3 ARG A 65 54.986 -11.921 -5.629 1.00 0.00 H new ATOM 0 HE ARG A 65 53.418 -12.466 -3.180 1.00 0.00 H new ATOM 0 HH11 ARG A 65 54.606 -13.574 -6.318 1.00 0.00 H new ATOM 0 HH12 ARG A 65 54.217 -15.266 -5.995 1.00 0.00 H new ATOM 0 HH21 ARG A 65 52.901 -14.632 -2.784 1.00 0.00 H new ATOM 0 HH22 ARG A 65 53.255 -15.864 -4.000 1.00 0.00 H new ATOM 992 N VAL A 66 53.556 -6.384 -2.935 1.00 0.00 N ATOM 993 CA VAL A 66 53.653 -5.117 -3.654 1.00 0.00 C ATOM 994 C VAL A 66 55.007 -4.463 -3.380 1.00 0.00 C ATOM 995 O VAL A 66 55.558 -4.612 -2.286 1.00 0.00 O ATOM 996 CB VAL A 66 52.518 -4.153 -3.234 1.00 0.00 C ATOM 997 CG1 VAL A 66 52.603 -2.833 -3.983 1.00 0.00 C ATOM 998 CG2 VAL A 66 51.159 -4.798 -3.451 1.00 0.00 C ATOM 0 H VAL A 66 52.843 -6.398 -2.205 1.00 0.00 H new ATOM 0 HA VAL A 66 53.556 -5.324 -4.720 1.00 0.00 H new ATOM 0 HB VAL A 66 52.641 -3.943 -2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 66 51.791 -2.180 -3.663 1.00 0.00 H new ATOM 0 HG12 VAL A 66 53.559 -2.354 -3.769 1.00 0.00 H new ATOM 0 HG13 VAL A 66 52.521 -3.017 -5.054 1.00 0.00 H new ATOM 0 HG21 VAL A 66 50.375 -4.104 -3.150 1.00 0.00 H new ATOM 0 HG22 VAL A 66 51.038 -5.046 -4.505 1.00 0.00 H new ATOM 0 HG23 VAL A 66 51.088 -5.707 -2.854 1.00 0.00 H new ATOM 1008 N GLU A 67 55.549 -3.760 -4.368 1.00 0.00 N ATOM 1009 CA GLU A 67 56.828 -3.087 -4.193 1.00 0.00 C ATOM 1010 C GLU A 67 56.624 -1.803 -3.407 1.00 0.00 C ATOM 1011 O GLU A 67 56.087 -0.825 -3.921 1.00 0.00 O ATOM 1012 CB GLU A 67 57.490 -2.775 -5.539 1.00 0.00 C ATOM 1013 CG GLU A 67 58.937 -2.312 -5.399 1.00 0.00 C ATOM 1014 CD GLU A 67 59.545 -1.833 -6.703 1.00 0.00 C ATOM 1015 OE1 GLU A 67 59.260 -2.436 -7.760 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.326 -0.852 -6.670 1.00 0.00 O ATOM 0 H GLU A 67 55.127 -3.642 -5.289 1.00 0.00 H new ATOM 0 HA GLU A 67 57.490 -3.756 -3.644 1.00 0.00 H new ATOM 0 HB2 GLU A 67 57.458 -3.665 -6.168 1.00 0.00 H new ATOM 0 HB3 GLU A 67 56.915 -2.003 -6.050 1.00 0.00 H new ATOM 0 HG2 GLU A 67 58.983 -1.506 -4.667 1.00 0.00 H new ATOM 0 HG3 GLU A 67 59.537 -3.133 -5.007 1.00 0.00 H new ATOM 1023 N PHE A 68 57.028 -1.825 -2.152 1.00 0.00 N ATOM 1024 CA PHE A 68 56.879 -0.670 -1.291 1.00 0.00 C ATOM 1025 C PHE A 68 58.190 0.088 -1.184 1.00 0.00 C ATOM 1026 O PHE A 68 59.157 -0.403 -0.599 1.00 0.00 O ATOM 1027 CB PHE A 68 56.409 -1.096 0.098 1.00 0.00 C ATOM 1028 CG PHE A 68 55.018 -1.662 0.119 1.00 0.00 C ATOM 1029 CD1 PHE A 68 53.927 -0.862 -0.175 1.00 0.00 C ATOM 1030 CD2 PHE A 68 54.802 -2.993 0.442 1.00 0.00 C ATOM 1031 CE1 PHE A 68 52.645 -1.376 -0.150 1.00 0.00 C ATOM 1032 CE2 PHE A 68 53.523 -3.514 0.468 1.00 0.00 C ATOM 1033 CZ PHE A 68 52.442 -2.703 0.171 1.00 0.00 C ATOM 0 H PHE A 68 57.463 -2.633 -1.706 1.00 0.00 H new ATOM 0 HA PHE A 68 56.129 -0.013 -1.730 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.100 -1.840 0.493 1.00 0.00 H new ATOM 0 HB3 PHE A 68 56.451 -0.235 0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.080 0.177 -0.427 1.00 0.00 H new ATOM 0 HD2 PHE A 68 55.643 -3.629 0.676 1.00 0.00 H new ATOM 0 HE1 PHE A 68 51.803 -0.741 -0.381 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.367 -4.553 0.720 1.00 0.00 H new ATOM 0 HZ PHE A 68 51.441 -3.108 0.190 1.00 0.00 H new ATOM 1043 N VAL A 69 58.227 1.271 -1.771 1.00 0.00 N ATOM 1044 CA VAL A 69 59.395 2.126 -1.661 1.00 0.00 C ATOM 1045 C VAL A 69 59.155 3.210 -0.622 1.00 0.00 C ATOM 1046 O VAL A 69 58.011 3.586 -0.356 1.00 0.00 O ATOM 1047 CB VAL A 69 59.769 2.776 -3.012 1.00 0.00 C ATOM 1048 CG1 VAL A 69 60.155 1.714 -4.030 1.00 0.00 C ATOM 1049 CG2 VAL A 69 58.631 3.635 -3.542 1.00 0.00 C ATOM 0 H VAL A 69 57.465 1.660 -2.326 1.00 0.00 H new ATOM 0 HA VAL A 69 60.229 1.496 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 69 60.630 3.424 -2.844 1.00 0.00 H new ATOM 0 HG11 VAL A 69 60.415 2.193 -4.974 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.012 1.151 -3.661 1.00 0.00 H new ATOM 0 HG13 VAL A 69 59.315 1.037 -4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 69 58.923 4.079 -4.493 1.00 0.00 H new ATOM 0 HG22 VAL A 69 57.745 3.016 -3.687 1.00 0.00 H new ATOM 0 HG23 VAL A 69 58.408 4.426 -2.826 1.00 0.00 H new ATOM 1059 N LEU A 70 60.232 3.703 -0.028 1.00 0.00 N ATOM 1060 CA LEU A 70 60.134 4.717 1.010 1.00 0.00 C ATOM 1061 C LEU A 70 59.686 6.047 0.416 1.00 0.00 C ATOM 1062 O LEU A 70 60.368 6.612 -0.440 1.00 0.00 O ATOM 1063 CB LEU A 70 61.478 4.881 1.720 1.00 0.00 C ATOM 1064 CG LEU A 70 62.077 3.590 2.292 1.00 0.00 C ATOM 1065 CD1 LEU A 70 63.408 3.875 2.970 1.00 0.00 C ATOM 1066 CD2 LEU A 70 61.112 2.936 3.272 1.00 0.00 C ATOM 0 H LEU A 70 61.186 3.416 -0.248 1.00 0.00 H new ATOM 0 HA LEU A 70 59.390 4.395 1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 70 62.191 5.313 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 70 61.356 5.597 2.533 1.00 0.00 H new ATOM 0 HG LEU A 70 62.249 2.899 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 70 63.818 2.948 3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 70 64.103 4.296 2.244 1.00 0.00 H new ATOM 0 HD13 LEU A 70 63.258 4.586 3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 70 61.557 2.022 3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 70 60.907 3.623 4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 70 60.181 2.695 2.759 1.00 0.00 H new ATOM 1078 N ALA A 71 58.534 6.530 0.858 1.00 0.00 N ATOM 1079 CA ALA A 71 57.981 7.777 0.352 1.00 0.00 C ATOM 1080 C ALA A 71 58.666 8.980 0.993 1.00 0.00 C ATOM 1081 O ALA A 71 59.557 9.572 0.343 1.00 0.00 O ATOM 1082 CB ALA A 71 56.482 7.827 0.591 1.00 0.00 C ATOM 1083 OXT ALA A 71 58.320 9.326 2.141 1.00 0.00 O ATOM 0 H ALA A 71 57.962 6.075 1.569 1.00 0.00 H new ATOM 0 HA ALA A 71 58.164 7.818 -0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 71 56.083 8.766 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 71 56.004 6.993 0.078 1.00 0.00 H new ATOM 0 HB3 ALA A 71 56.282 7.758 1.660 1.00 0.00 H new