USER MOD reduce.3.24.130724 H: found=0, std=0, add=651, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 653 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 62 ASN : amide:sc= -0.66 K(o=-3.9,f=-14!) USER MOD Set 1.2: A 84 GLN : amide:sc= -3.23! C(o=-3.9!,f=-7!) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.173) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -29:sc= 0.644 USER MOD Single : A 34 THR OG1 : rot 161:sc= 1.25 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 40 MET CE :methyl 179:sc= -2.44! (180deg=-2.44!) USER MOD Single : A 41 MET CE :methyl 148:sc= -1.52 (180deg=-3.28!) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -14:sc= -0.906 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -4.12! C(o=-6.3!,f=-4.1!) USER MOD Single : A 57 GLN : amide:sc= -0.172 K(o=-0.17,f=-0.7) USER MOD Single : A 59 MET CE :methyl 167:sc= -4.02! (180deg=-4.18!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 84:sc= 0.0968 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 30:sc= -0.884 USER MOD Single : A 74 CYS SG : rot 76:sc= 0.58 USER MOD Single : A 75 GLN : amide:sc= -0.0702 K(o=-0.07,f=-1.4) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 135:sc= -0.362 (180deg=-1.69) USER MOD Single : A 83 ASN :FLIP amide:sc= -0.942 F(o=-2.2!,f=-0.94) USER MOD Single : A 85 SER OG : rot 180:sc= -0.282 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN :FLIP amide:sc= -0.043 F(o=-3.8!,f=-0.043) USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.507 1.544 -10.978 1.00 0.00 N ATOM 60 CA GLY A 7 -7.502 1.049 -11.900 1.00 0.00 C ATOM 61 C GLY A 7 -6.092 1.248 -11.381 1.00 0.00 C ATOM 62 O GLY A 7 -5.890 1.502 -10.194 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.672 -0.012 -12.083 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.609 1.559 -12.857 1.00 0.00 H new ATOM 66 N ASP A 8 -5.113 1.131 -12.273 1.00 0.00 N ATOM 67 CA ASP A 8 -3.714 1.300 -11.898 1.00 0.00 C ATOM 68 C ASP A 8 -3.496 2.638 -11.199 1.00 0.00 C ATOM 69 O ASP A 8 -3.871 3.690 -11.717 1.00 0.00 O ATOM 70 CB ASP A 8 -2.818 1.205 -13.135 1.00 0.00 C ATOM 71 CG ASP A 8 -3.465 1.808 -14.366 1.00 0.00 C ATOM 72 OD1 ASP A 8 -4.234 2.781 -14.216 1.00 0.00 O ATOM 73 OD2 ASP A 8 -3.202 1.308 -15.479 1.00 0.00 O ATOM 0 H ASP A 8 -5.263 0.920 -13.260 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.450 0.501 -11.205 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.875 1.715 -12.937 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.580 0.159 -13.328 1.00 0.00 H new ATOM 78 N VAL A 9 -2.888 2.590 -10.018 1.00 0.00 N ATOM 79 CA VAL A 9 -2.620 3.798 -9.246 1.00 0.00 C ATOM 80 C VAL A 9 -1.130 3.953 -8.967 1.00 0.00 C ATOM 81 O VAL A 9 -0.421 2.968 -8.759 1.00 0.00 O ATOM 82 CB VAL A 9 -3.384 3.791 -7.909 1.00 0.00 C ATOM 83 CG1 VAL A 9 -2.845 4.869 -6.981 1.00 0.00 C ATOM 84 CG2 VAL A 9 -4.875 3.977 -8.146 1.00 0.00 C ATOM 0 H VAL A 9 -2.572 1.728 -9.575 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.963 4.640 -9.847 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.234 2.824 -7.430 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.397 4.849 -6.041 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.788 4.686 -6.785 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.963 5.846 -7.451 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.399 3.969 -7.190 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.048 4.929 -8.647 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.248 3.165 -8.771 1.00 0.00 H new ATOM 94 N PHE A 10 -0.659 5.196 -8.965 1.00 0.00 N ATOM 95 CA PHE A 10 0.748 5.480 -8.711 1.00 0.00 C ATOM 96 C PHE A 10 0.902 6.531 -7.616 1.00 0.00 C ATOM 97 O PHE A 10 0.592 7.705 -7.820 1.00 0.00 O ATOM 98 CB PHE A 10 1.432 5.959 -9.994 1.00 0.00 C ATOM 99 CG PHE A 10 1.871 4.839 -10.893 1.00 0.00 C ATOM 100 CD1 PHE A 10 0.957 3.908 -11.359 1.00 0.00 C ATOM 101 CD2 PHE A 10 3.198 4.717 -11.273 1.00 0.00 C ATOM 102 CE1 PHE A 10 1.357 2.877 -12.187 1.00 0.00 C ATOM 103 CE2 PHE A 10 3.604 3.688 -12.101 1.00 0.00 C ATOM 104 CZ PHE A 10 2.683 2.766 -12.558 1.00 0.00 C ATOM 0 H PHE A 10 -1.232 6.022 -9.137 1.00 0.00 H new ATOM 0 HA PHE A 10 1.224 4.559 -8.375 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.747 6.606 -10.541 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.300 6.564 -9.730 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.081 3.989 -11.071 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.923 5.434 -10.918 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.634 2.159 -12.544 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.641 3.605 -12.391 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.999 1.960 -13.204 1.00 0.00 H new ATOM 114 N ILE A 11 1.383 6.101 -6.455 1.00 0.00 N ATOM 115 CA ILE A 11 1.579 7.004 -5.328 1.00 0.00 C ATOM 116 C ILE A 11 2.978 7.609 -5.345 1.00 0.00 C ATOM 117 O ILE A 11 3.969 6.912 -5.132 1.00 0.00 O ATOM 118 CB ILE A 11 1.360 6.283 -3.984 1.00 0.00 C ATOM 119 CG1 ILE A 11 -0.076 5.764 -3.887 1.00 0.00 C ATOM 120 CG2 ILE A 11 1.670 7.218 -2.825 1.00 0.00 C ATOM 121 CD1 ILE A 11 -1.120 6.854 -3.975 1.00 0.00 C ATOM 0 H ILE A 11 1.644 5.133 -6.270 1.00 0.00 H new ATOM 0 HA ILE A 11 0.841 7.799 -5.429 1.00 0.00 H new ATOM 0 HB ILE A 11 2.039 5.432 -3.930 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.248 5.043 -4.686 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.198 5.231 -2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.511 6.694 -1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.708 7.544 -2.888 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.014 8.087 -2.873 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.114 6.413 -3.899 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.975 7.564 -3.160 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.025 7.372 -4.929 1.00 0.00 H new ATOM 133 N GLU A 12 3.050 8.912 -5.599 1.00 0.00 N ATOM 134 CA GLU A 12 4.329 9.612 -5.643 1.00 0.00 C ATOM 135 C GLU A 12 4.698 10.159 -4.267 1.00 0.00 C ATOM 136 O GLU A 12 4.082 11.106 -3.777 1.00 0.00 O ATOM 137 CB GLU A 12 4.276 10.753 -6.660 1.00 0.00 C ATOM 138 CG GLU A 12 4.495 10.301 -8.094 1.00 0.00 C ATOM 139 CD GLU A 12 5.063 11.399 -8.972 1.00 0.00 C ATOM 140 OE1 GLU A 12 4.560 12.540 -8.895 1.00 0.00 O ATOM 141 OE2 GLU A 12 6.010 11.118 -9.736 1.00 0.00 O ATOM 0 H GLU A 12 2.239 9.504 -5.777 1.00 0.00 H new ATOM 0 HA GLU A 12 5.094 8.898 -5.948 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.308 11.248 -6.588 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.033 11.494 -6.402 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.173 9.447 -8.102 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.548 9.960 -8.512 1.00 0.00 H new ATOM 148 N LYS A 13 5.706 9.555 -3.648 1.00 0.00 N ATOM 149 CA LYS A 13 6.159 9.980 -2.328 1.00 0.00 C ATOM 150 C LYS A 13 7.682 10.061 -2.276 1.00 0.00 C ATOM 151 O LYS A 13 8.357 9.879 -3.289 1.00 0.00 O ATOM 152 CB LYS A 13 5.652 9.013 -1.256 1.00 0.00 C ATOM 153 CG LYS A 13 6.357 7.668 -1.268 1.00 0.00 C ATOM 154 CD LYS A 13 6.410 7.055 0.122 1.00 0.00 C ATOM 155 CE LYS A 13 6.463 5.536 0.058 1.00 0.00 C ATOM 156 NZ LYS A 13 5.109 4.940 -0.107 1.00 0.00 N ATOM 0 H LYS A 13 6.226 8.769 -4.039 1.00 0.00 H new ATOM 0 HA LYS A 13 5.753 10.973 -2.134 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.779 9.472 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.583 8.855 -1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.839 6.990 -1.946 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.370 7.790 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.285 7.429 0.653 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.535 7.366 0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.098 5.230 -0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.921 5.150 0.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.200 3.951 -0.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.601 4.975 0.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.578 5.477 -0.822 1.00 0.00 H new ATOM 170 N GLN A 14 8.214 10.334 -1.089 1.00 0.00 N ATOM 171 CA GLN A 14 9.657 10.437 -0.906 1.00 0.00 C ATOM 172 C GLN A 14 10.186 9.271 -0.077 1.00 0.00 C ATOM 173 O GLN A 14 9.512 8.786 0.832 1.00 0.00 O ATOM 174 CB GLN A 14 10.013 11.762 -0.229 1.00 0.00 C ATOM 175 CG GLN A 14 9.980 12.955 -1.171 1.00 0.00 C ATOM 176 CD GLN A 14 11.314 13.202 -1.847 1.00 0.00 C ATOM 177 OE1 GLN A 14 12.084 12.271 -2.085 1.00 0.00 O ATOM 178 NE2 GLN A 14 11.596 14.461 -2.160 1.00 0.00 N ATOM 0 H GLN A 14 7.668 10.488 -0.241 1.00 0.00 H new ATOM 0 HA GLN A 14 10.126 10.402 -1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.319 11.939 0.592 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.009 11.682 0.207 1.00 0.00 H new ATOM 0 HG2 GLN A 14 9.216 12.792 -1.931 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.689 13.845 -0.613 1.00 0.00 H new ATOM 0 HE21 GLN A 14 10.929 15.202 -1.944 1.00 0.00 H new ATOM 0 HE22 GLN A 14 12.480 14.687 -2.616 1.00 0.00 H new ATOM 187 N LYS A 15 11.396 8.826 -0.396 1.00 0.00 N ATOM 188 CA LYS A 15 12.017 7.717 0.319 1.00 0.00 C ATOM 189 C LYS A 15 12.139 8.030 1.807 1.00 0.00 C ATOM 190 O LYS A 15 12.161 9.193 2.207 1.00 0.00 O ATOM 191 CB LYS A 15 13.399 7.417 -0.265 1.00 0.00 C ATOM 192 CG LYS A 15 13.390 7.197 -1.767 1.00 0.00 C ATOM 193 CD LYS A 15 14.712 7.601 -2.398 1.00 0.00 C ATOM 194 CE LYS A 15 14.831 7.083 -3.823 1.00 0.00 C ATOM 195 NZ LYS A 15 15.928 7.759 -4.570 1.00 0.00 N ATOM 0 H LYS A 15 11.967 9.216 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 15 11.381 6.839 0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 15 14.070 8.244 -0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.805 6.530 0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.190 6.147 -1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.581 7.773 -2.215 1.00 0.00 H new ATOM 0 HD2 LYS A 15 14.800 8.687 -2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 15 15.536 7.213 -1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 15 15.013 6.008 -3.805 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.887 7.238 -4.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.976 7.378 -5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.742 8.781 -4.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 16.833 7.590 -4.086 1.00 0.00 H new ATOM 209 N GLY A 16 12.219 6.982 2.623 1.00 0.00 N ATOM 210 CA GLY A 16 12.339 7.167 4.057 1.00 0.00 C ATOM 211 C GLY A 16 11.021 7.542 4.706 1.00 0.00 C ATOM 212 O GLY A 16 10.901 7.533 5.931 1.00 0.00 O ATOM 0 H GLY A 16 12.203 6.009 2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.714 6.249 4.508 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.075 7.946 4.259 1.00 0.00 H new ATOM 216 N GLU A 17 10.032 7.875 3.883 1.00 0.00 N ATOM 217 CA GLU A 17 8.717 8.258 4.385 1.00 0.00 C ATOM 218 C GLU A 17 7.713 7.124 4.200 1.00 0.00 C ATOM 219 O GLU A 17 7.878 6.271 3.327 1.00 0.00 O ATOM 220 CB GLU A 17 8.220 9.516 3.671 1.00 0.00 C ATOM 221 CG GLU A 17 9.298 10.568 3.471 1.00 0.00 C ATOM 222 CD GLU A 17 9.551 11.389 4.721 1.00 0.00 C ATOM 223 OE1 GLU A 17 9.295 10.875 5.830 1.00 0.00 O ATOM 224 OE2 GLU A 17 10.004 12.545 4.589 1.00 0.00 O ATOM 0 H GLU A 17 10.116 7.887 2.867 1.00 0.00 H new ATOM 0 HA GLU A 17 8.810 8.467 5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.813 9.235 2.699 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.402 9.951 4.246 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.224 10.080 3.167 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.006 11.232 2.658 1.00 0.00 H new ATOM 231 N ILE A 18 6.674 7.121 5.028 1.00 0.00 N ATOM 232 CA ILE A 18 5.643 6.093 4.955 1.00 0.00 C ATOM 233 C ILE A 18 4.581 6.451 3.921 1.00 0.00 C ATOM 234 O ILE A 18 4.520 7.586 3.445 1.00 0.00 O ATOM 235 CB ILE A 18 4.962 5.881 6.321 1.00 0.00 C ATOM 236 CG1 ILE A 18 4.386 7.201 6.838 1.00 0.00 C ATOM 237 CG2 ILE A 18 5.950 5.300 7.321 1.00 0.00 C ATOM 238 CD1 ILE A 18 3.259 7.021 7.830 1.00 0.00 C ATOM 0 H ILE A 18 6.524 7.819 5.757 1.00 0.00 H new ATOM 0 HA ILE A 18 6.139 5.169 4.658 1.00 0.00 H new ATOM 0 HB ILE A 18 4.143 5.173 6.196 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.184 7.777 7.307 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.025 7.786 5.992 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.454 5.156 8.281 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.317 4.341 6.955 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.788 5.986 7.445 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.900 7.998 8.154 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.444 6.472 7.359 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.620 6.463 8.694 1.00 0.00 H new ATOM 250 N LEU A 19 3.745 5.478 3.578 1.00 0.00 N ATOM 251 CA LEU A 19 2.683 5.690 2.600 1.00 0.00 C ATOM 252 C LEU A 19 1.560 6.535 3.192 1.00 0.00 C ATOM 253 O LEU A 19 0.546 6.782 2.540 1.00 0.00 O ATOM 254 CB LEU A 19 2.129 4.347 2.121 1.00 0.00 C ATOM 255 CG LEU A 19 1.067 4.413 1.023 1.00 0.00 C ATOM 256 CD1 LEU A 19 1.493 5.377 -0.074 1.00 0.00 C ATOM 257 CD2 LEU A 19 0.808 3.028 0.448 1.00 0.00 C ATOM 0 H LEU A 19 3.782 4.534 3.962 1.00 0.00 H new ATOM 0 HA LEU A 19 3.106 6.225 1.750 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.960 3.742 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.705 3.825 2.979 1.00 0.00 H new ATOM 0 HG LEU A 19 0.140 4.781 1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.725 5.411 -0.847 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.627 6.373 0.349 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.433 5.039 -0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.050 3.094 -0.332 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.731 2.632 0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.458 2.365 1.239 1.00 0.00 H new ATOM 269 N GLY A 20 1.749 6.978 4.431 1.00 0.00 N ATOM 270 CA GLY A 20 0.744 7.793 5.089 1.00 0.00 C ATOM 271 C GLY A 20 -0.665 7.294 4.835 1.00 0.00 C ATOM 272 O GLY A 20 -1.573 8.082 4.573 1.00 0.00 O ATOM 0 H GLY A 20 2.580 6.787 4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.935 7.803 6.162 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.830 8.822 4.740 1.00 0.00 H new ATOM 276 N VAL A 21 -0.847 5.979 4.912 1.00 0.00 N ATOM 277 CA VAL A 21 -2.155 5.375 4.688 1.00 0.00 C ATOM 278 C VAL A 21 -2.307 4.082 5.482 1.00 0.00 C ATOM 279 O VAL A 21 -1.366 3.296 5.594 1.00 0.00 O ATOM 280 CB VAL A 21 -2.388 5.078 3.195 1.00 0.00 C ATOM 281 CG1 VAL A 21 -1.761 3.746 2.811 1.00 0.00 C ATOM 282 CG2 VAL A 21 -3.876 5.088 2.876 1.00 0.00 C ATOM 0 H VAL A 21 -0.106 5.312 5.128 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.899 6.096 5.028 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.908 5.861 2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.936 3.553 1.753 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.688 3.781 3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.209 2.949 3.404 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.022 4.876 1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.381 4.327 3.471 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.292 6.068 3.111 1.00 0.00 H new ATOM 292 N VAL A 22 -3.498 3.868 6.031 1.00 0.00 N ATOM 293 CA VAL A 22 -3.774 2.669 6.814 1.00 0.00 C ATOM 294 C VAL A 22 -4.745 1.748 6.084 1.00 0.00 C ATOM 295 O VAL A 22 -5.711 2.206 5.473 1.00 0.00 O ATOM 296 CB VAL A 22 -4.358 3.022 8.195 1.00 0.00 C ATOM 297 CG1 VAL A 22 -4.592 1.763 9.015 1.00 0.00 C ATOM 298 CG2 VAL A 22 -3.439 3.985 8.931 1.00 0.00 C ATOM 0 H VAL A 22 -4.287 4.509 5.948 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.823 2.155 6.951 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.320 3.514 8.048 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.005 2.033 9.987 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.293 1.113 8.491 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.646 1.239 9.155 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.867 4.224 9.905 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.462 3.522 9.068 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.329 4.900 8.349 1.00 0.00 H new ATOM 308 N ILE A 23 -4.483 0.447 6.153 1.00 0.00 N ATOM 309 CA ILE A 23 -5.334 -0.539 5.500 1.00 0.00 C ATOM 310 C ILE A 23 -5.921 -1.516 6.514 1.00 0.00 C ATOM 311 O ILE A 23 -5.360 -1.723 7.589 1.00 0.00 O ATOM 312 CB ILE A 23 -4.560 -1.331 4.430 1.00 0.00 C ATOM 313 CG1 ILE A 23 -3.386 -2.077 5.066 1.00 0.00 C ATOM 314 CG2 ILE A 23 -4.070 -0.399 3.332 1.00 0.00 C ATOM 315 CD1 ILE A 23 -3.044 -3.375 4.368 1.00 0.00 C ATOM 0 H ILE A 23 -3.688 0.052 6.655 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.142 0.011 5.019 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.233 -2.064 3.984 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.509 -1.429 5.061 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.622 -2.286 6.109 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.525 -0.974 2.583 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.923 0.091 2.863 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.410 0.355 3.762 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.203 -3.849 4.873 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.906 -4.041 4.396 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.776 -3.171 3.331 1.00 0.00 H new ATOM 327 N VAL A 24 -7.055 -2.115 6.162 1.00 0.00 N ATOM 328 CA VAL A 24 -7.718 -3.072 7.040 1.00 0.00 C ATOM 329 C VAL A 24 -8.347 -4.207 6.239 1.00 0.00 C ATOM 330 O VAL A 24 -8.373 -4.172 5.009 1.00 0.00 O ATOM 331 CB VAL A 24 -8.807 -2.393 7.891 1.00 0.00 C ATOM 332 CG1 VAL A 24 -8.181 -1.435 8.894 1.00 0.00 C ATOM 333 CG2 VAL A 24 -9.804 -1.668 7.000 1.00 0.00 C ATOM 0 H VAL A 24 -7.533 -1.954 5.275 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.953 -3.478 7.701 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.343 -3.163 8.446 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -8.966 -0.965 9.486 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.510 -1.986 9.553 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.619 -0.668 8.362 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.567 -1.194 7.618 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.285 -0.907 6.417 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.276 -2.383 6.326 1.00 0.00 H new ATOM 343 N GLU A 25 -8.856 -5.211 6.946 1.00 0.00 N ATOM 344 CA GLU A 25 -9.486 -6.357 6.300 1.00 0.00 C ATOM 345 C GLU A 25 -10.668 -5.916 5.443 1.00 0.00 C ATOM 346 O GLU A 25 -11.423 -5.020 5.822 1.00 0.00 O ATOM 347 CB GLU A 25 -9.951 -7.369 7.349 1.00 0.00 C ATOM 348 CG GLU A 25 -8.896 -7.693 8.393 1.00 0.00 C ATOM 349 CD GLU A 25 -9.004 -6.812 9.623 1.00 0.00 C ATOM 350 OE1 GLU A 25 -9.534 -5.688 9.504 1.00 0.00 O ATOM 351 OE2 GLU A 25 -8.558 -7.249 10.705 1.00 0.00 O ATOM 0 H GLU A 25 -8.845 -5.254 7.965 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.747 -6.829 5.653 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.837 -6.979 7.849 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -10.248 -8.290 6.847 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.992 -8.738 8.689 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.906 -7.576 7.952 1.00 0.00 H new ATOM 358 N SER A 26 -10.822 -6.551 4.286 1.00 0.00 N ATOM 359 CA SER A 26 -11.910 -6.221 3.372 1.00 0.00 C ATOM 360 C SER A 26 -13.238 -6.767 3.889 1.00 0.00 C ATOM 361 O SER A 26 -14.262 -6.683 3.212 1.00 0.00 O ATOM 362 CB SER A 26 -11.622 -6.784 1.979 1.00 0.00 C ATOM 363 OG SER A 26 -12.599 -6.359 1.045 1.00 0.00 O ATOM 0 H SER A 26 -10.208 -7.297 3.959 1.00 0.00 H new ATOM 0 HA SER A 26 -11.983 -5.135 3.310 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.635 -6.460 1.650 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.603 -7.873 2.020 1.00 0.00 H new ATOM 0 HG SER A 26 -13.450 -6.211 1.507 1.00 0.00 H new ATOM 437 N LEU A 32 -12.850 -10.539 -3.991 1.00 0.00 N ATOM 438 CA LEU A 32 -11.453 -10.741 -3.624 1.00 0.00 C ATOM 439 C LEU A 32 -11.117 -10.001 -2.333 1.00 0.00 C ATOM 440 O LEU A 32 -10.726 -8.834 -2.341 1.00 0.00 O ATOM 441 CB LEU A 32 -10.535 -10.264 -4.751 1.00 0.00 C ATOM 442 CG LEU A 32 -10.516 -11.129 -6.012 1.00 0.00 C ATOM 443 CD1 LEU A 32 -10.256 -12.585 -5.657 1.00 0.00 C ATOM 444 CD2 LEU A 32 -11.827 -10.990 -6.774 1.00 0.00 C ATOM 0 HA LEU A 32 -11.296 -11.807 -3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.832 -9.254 -5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.519 -10.201 -4.363 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.706 -10.783 -6.655 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.246 -13.185 -6.567 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.292 -12.671 -5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.043 -12.944 -4.994 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.796 -11.612 -7.668 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.653 -11.309 -6.138 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.972 -9.949 -7.062 1.00 0.00 H new ATOM 456 N PRO A 33 -11.270 -10.696 -1.196 1.00 0.00 N ATOM 457 CA PRO A 33 -10.986 -10.126 0.125 1.00 0.00 C ATOM 458 C PRO A 33 -9.495 -9.900 0.349 1.00 0.00 C ATOM 459 O PRO A 33 -8.794 -10.771 0.866 1.00 0.00 O ATOM 460 CB PRO A 33 -11.517 -11.188 1.091 1.00 0.00 C ATOM 461 CG PRO A 33 -11.463 -12.462 0.321 1.00 0.00 C ATOM 462 CD PRO A 33 -11.732 -12.092 -1.112 1.00 0.00 C ATOM 0 HA PRO A 33 -11.445 -9.146 0.254 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.906 -11.244 1.992 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -12.534 -10.961 1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.489 -12.939 0.424 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.206 -13.171 0.687 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.189 -12.737 -1.802 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.790 -12.181 -1.358 1.00 0.00 H new ATOM 470 N THR A 34 -9.015 -8.723 -0.041 1.00 0.00 N ATOM 471 CA THR A 34 -7.607 -8.382 0.117 1.00 0.00 C ATOM 472 C THR A 34 -7.405 -7.395 1.261 1.00 0.00 C ATOM 473 O THR A 34 -6.956 -7.768 2.345 1.00 0.00 O ATOM 474 CB THR A 34 -7.026 -7.777 -1.176 1.00 0.00 C ATOM 475 OG1 THR A 34 -7.711 -6.562 -1.498 1.00 0.00 O ATOM 476 CG2 THR A 34 -7.148 -8.756 -2.333 1.00 0.00 C ATOM 0 H THR A 34 -9.581 -7.990 -0.469 1.00 0.00 H new ATOM 0 HA THR A 34 -7.081 -9.310 0.344 1.00 0.00 H new ATOM 0 HB THR A 34 -5.970 -7.565 -1.010 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.168 -6.036 -2.121 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.731 -8.307 -3.235 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.602 -9.669 -2.096 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.199 -8.995 -2.498 1.00 0.00 H new ATOM 484 N VAL A 35 -7.741 -6.133 1.014 1.00 0.00 N ATOM 485 CA VAL A 35 -7.598 -5.092 2.025 1.00 0.00 C ATOM 486 C VAL A 35 -8.166 -3.766 1.532 1.00 0.00 C ATOM 487 O VAL A 35 -8.171 -3.488 0.332 1.00 0.00 O ATOM 488 CB VAL A 35 -6.123 -4.891 2.419 1.00 0.00 C ATOM 489 CG1 VAL A 35 -5.740 -5.832 3.551 1.00 0.00 C ATOM 490 CG2 VAL A 35 -5.217 -5.095 1.214 1.00 0.00 C ATOM 0 H VAL A 35 -8.114 -5.807 0.123 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.158 -5.421 2.900 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.995 -3.867 2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.694 -5.676 3.816 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.368 -5.632 4.419 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.883 -6.864 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.178 -4.949 1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.346 -6.107 0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.477 -4.376 0.437 1.00 0.00 H new ATOM 500 N ILE A 36 -8.644 -2.950 2.465 1.00 0.00 N ATOM 501 CA ILE A 36 -9.213 -1.651 2.125 1.00 0.00 C ATOM 502 C ILE A 36 -8.689 -0.561 3.054 1.00 0.00 C ATOM 503 O ILE A 36 -8.405 -0.814 4.225 1.00 0.00 O ATOM 504 CB ILE A 36 -10.752 -1.675 2.197 1.00 0.00 C ATOM 505 CG1 ILE A 36 -11.213 -2.289 3.520 1.00 0.00 C ATOM 506 CG2 ILE A 36 -11.325 -2.449 1.019 1.00 0.00 C ATOM 507 CD1 ILE A 36 -12.707 -2.202 3.739 1.00 0.00 C ATOM 0 H ILE A 36 -8.649 -3.165 3.462 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.908 -1.431 1.102 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.120 -0.650 2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.910 -3.336 3.550 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.704 -1.786 4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.413 -2.457 1.084 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -11.020 -1.972 0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.953 -3.473 1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.961 -2.657 4.696 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -13.014 -1.156 3.741 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -13.224 -2.730 2.938 1.00 0.00 H new ATOM 519 N ILE A 37 -8.565 0.651 2.524 1.00 0.00 N ATOM 520 CA ILE A 37 -8.078 1.780 3.306 1.00 0.00 C ATOM 521 C ILE A 37 -9.003 2.073 4.483 1.00 0.00 C ATOM 522 O ILE A 37 -10.206 2.260 4.308 1.00 0.00 O ATOM 523 CB ILE A 37 -7.947 3.048 2.442 1.00 0.00 C ATOM 524 CG1 ILE A 37 -7.241 2.723 1.124 1.00 0.00 C ATOM 525 CG2 ILE A 37 -7.192 4.130 3.201 1.00 0.00 C ATOM 526 CD1 ILE A 37 -8.190 2.339 0.010 1.00 0.00 C ATOM 0 H ILE A 37 -8.795 0.876 1.556 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.093 1.503 3.681 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.946 3.420 2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.657 3.588 0.811 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.538 1.907 1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.107 5.020 2.578 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.732 4.377 4.115 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.195 3.769 3.455 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.621 2.122 -0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.756 1.455 0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.877 3.163 -0.183 1.00 0.00 H new ATOM 538 N ALA A 38 -8.431 2.114 5.682 1.00 0.00 N ATOM 539 CA ALA A 38 -9.202 2.388 6.887 1.00 0.00 C ATOM 540 C ALA A 38 -9.073 3.851 7.301 1.00 0.00 C ATOM 541 O ALA A 38 -9.958 4.400 7.955 1.00 0.00 O ATOM 542 CB ALA A 38 -8.754 1.476 8.020 1.00 0.00 C ATOM 0 H ALA A 38 -7.436 1.961 5.844 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.251 2.190 6.669 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.339 1.692 8.914 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.904 0.436 7.731 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.698 1.646 8.228 1.00 0.00 H new ATOM 548 N ASN A 39 -7.965 4.474 6.914 1.00 0.00 N ATOM 549 CA ASN A 39 -7.720 5.873 7.246 1.00 0.00 C ATOM 550 C ASN A 39 -6.576 6.439 6.410 1.00 0.00 C ATOM 551 O ASN A 39 -5.724 5.696 5.923 1.00 0.00 O ATOM 552 CB ASN A 39 -7.397 6.017 8.735 1.00 0.00 C ATOM 553 CG ASN A 39 -7.808 7.367 9.288 1.00 0.00 C ATOM 554 OD1 ASN A 39 -7.092 8.357 9.136 1.00 0.00 O ATOM 555 ND2 ASN A 39 -8.967 7.414 9.935 1.00 0.00 N ATOM 0 H ASN A 39 -7.223 4.033 6.371 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.625 6.437 7.021 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.905 5.230 9.292 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.327 5.876 8.887 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.296 8.295 10.329 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.529 6.569 10.037 1.00 0.00 H new ATOM 562 N MET A 40 -6.565 7.758 6.248 1.00 0.00 N ATOM 563 CA MET A 40 -5.525 8.423 5.472 1.00 0.00 C ATOM 564 C MET A 40 -4.824 9.491 6.305 1.00 0.00 C ATOM 565 O MET A 40 -5.473 10.348 6.905 1.00 0.00 O ATOM 566 CB MET A 40 -6.123 9.053 4.212 1.00 0.00 C ATOM 567 CG MET A 40 -6.214 8.092 3.037 1.00 0.00 C ATOM 568 SD MET A 40 -6.591 8.928 1.485 1.00 0.00 S ATOM 569 CE MET A 40 -8.220 8.271 1.133 1.00 0.00 C ATOM 0 H MET A 40 -7.264 8.387 6.643 1.00 0.00 H new ATOM 0 HA MET A 40 -4.789 7.674 5.181 1.00 0.00 H new ATOM 0 HB2 MET A 40 -7.120 9.429 4.442 1.00 0.00 H new ATOM 0 HB3 MET A 40 -5.517 9.912 3.922 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.270 7.556 2.937 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.983 7.347 3.240 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.597 8.709 0.209 1.00 0.00 H new ATOM 0 HE2 MET A 40 -8.160 7.188 1.023 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.896 8.516 1.952 1.00 0.00 H new ATOM 579 N MET A 41 -3.497 9.434 6.337 1.00 0.00 N ATOM 580 CA MET A 41 -2.709 10.398 7.096 1.00 0.00 C ATOM 581 C MET A 41 -3.111 11.827 6.745 1.00 0.00 C ATOM 582 O MET A 41 -3.490 12.113 5.609 1.00 0.00 O ATOM 583 CB MET A 41 -1.217 10.195 6.826 1.00 0.00 C ATOM 584 CG MET A 41 -0.318 10.807 7.889 1.00 0.00 C ATOM 585 SD MET A 41 -0.391 9.919 9.456 1.00 0.00 S ATOM 586 CE MET A 41 0.126 8.283 8.943 1.00 0.00 C ATOM 0 H MET A 41 -2.945 8.731 5.846 1.00 0.00 H new ATOM 0 HA MET A 41 -2.905 10.235 8.156 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.010 9.127 6.758 1.00 0.00 H new ATOM 0 HB3 MET A 41 -0.969 10.630 5.858 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.711 10.816 7.528 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.608 11.845 8.050 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.665 7.800 9.758 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.751 7.689 8.685 1.00 0.00 H new ATOM 0 HE3 MET A 41 0.778 8.364 8.074 1.00 0.00 H new ATOM 596 N HIS A 42 -3.027 12.719 7.726 1.00 0.00 N ATOM 597 CA HIS A 42 -3.383 14.119 7.519 1.00 0.00 C ATOM 598 C HIS A 42 -2.201 14.902 6.955 1.00 0.00 C ATOM 599 O HIS A 42 -1.762 15.890 7.541 1.00 0.00 O ATOM 600 CB HIS A 42 -3.846 14.749 8.833 1.00 0.00 C ATOM 601 CG HIS A 42 -4.815 13.899 9.596 1.00 0.00 C ATOM 602 ND1 HIS A 42 -6.134 13.743 9.225 1.00 0.00 N ATOM 603 CD2 HIS A 42 -4.650 13.154 10.714 1.00 0.00 C ATOM 604 CE1 HIS A 42 -6.739 12.942 10.083 1.00 0.00 C ATOM 605 NE2 HIS A 42 -5.860 12.570 10.996 1.00 0.00 N ATOM 0 H HIS A 42 -2.716 12.498 8.672 1.00 0.00 H new ATOM 0 HA HIS A 42 -4.200 14.158 6.798 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -2.976 14.945 9.459 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -4.309 15.713 8.621 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -3.737 13.040 11.279 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -7.776 12.642 10.045 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -6.049 11.949 11.783 1.00 0.00 H new ATOM 614 N GLY A 43 -1.690 14.451 5.813 1.00 0.00 N ATOM 615 CA GLY A 43 -0.564 15.121 5.189 1.00 0.00 C ATOM 616 C GLY A 43 0.456 14.146 4.635 1.00 0.00 C ATOM 617 O GLY A 43 1.650 14.442 4.594 1.00 0.00 O ATOM 0 H GLY A 43 -2.036 13.634 5.309 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.926 15.760 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.082 15.771 5.919 1.00 0.00 H new ATOM 621 N GLY A 44 -0.014 12.978 4.209 1.00 0.00 N ATOM 622 CA GLY A 44 0.879 11.973 3.663 1.00 0.00 C ATOM 623 C GLY A 44 0.796 11.883 2.152 1.00 0.00 C ATOM 624 O GLY A 44 0.112 12.672 1.498 1.00 0.00 O ATOM 0 H GLY A 44 -0.998 12.710 4.232 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.903 12.205 3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.637 11.002 4.096 1.00 0.00 H new ATOM 628 N PRO A 45 1.505 10.903 1.573 1.00 0.00 N ATOM 629 CA PRO A 45 1.526 10.690 0.123 1.00 0.00 C ATOM 630 C PRO A 45 0.193 10.171 -0.406 1.00 0.00 C ATOM 631 O PRO A 45 -0.242 10.546 -1.494 1.00 0.00 O ATOM 632 CB PRO A 45 2.622 9.639 -0.066 1.00 0.00 C ATOM 633 CG PRO A 45 2.677 8.911 1.233 1.00 0.00 C ATOM 634 CD PRO A 45 2.342 9.926 2.291 1.00 0.00 C ATOM 0 HA PRO A 45 1.707 11.616 -0.422 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.385 8.964 -0.888 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.580 10.104 -0.300 1.00 0.00 H new ATOM 0 HG2 PRO A 45 1.967 8.084 1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.666 8.485 1.400 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.806 9.474 3.126 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.239 10.390 2.701 1.00 0.00 H new ATOM 642 N ALA A 46 -0.451 9.307 0.372 1.00 0.00 N ATOM 643 CA ALA A 46 -1.735 8.738 -0.017 1.00 0.00 C ATOM 644 C ALA A 46 -2.843 9.784 0.055 1.00 0.00 C ATOM 645 O ALA A 46 -3.594 9.972 -0.902 1.00 0.00 O ATOM 646 CB ALA A 46 -2.074 7.546 0.866 1.00 0.00 C ATOM 0 H ALA A 46 -0.104 8.986 1.276 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.656 8.400 -1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.036 7.131 0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.301 6.784 0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.128 7.867 1.906 1.00 0.00 H new ATOM 652 N GLU A 47 -2.938 10.461 1.195 1.00 0.00 N ATOM 653 CA GLU A 47 -3.956 11.487 1.390 1.00 0.00 C ATOM 654 C GLU A 47 -3.841 12.577 0.329 1.00 0.00 C ATOM 655 O GLU A 47 -4.838 13.177 -0.073 1.00 0.00 O ATOM 656 CB GLU A 47 -3.830 12.103 2.785 1.00 0.00 C ATOM 657 CG GLU A 47 -4.699 13.332 2.989 1.00 0.00 C ATOM 658 CD GLU A 47 -6.069 12.992 3.545 1.00 0.00 C ATOM 659 OE1 GLU A 47 -6.749 12.124 2.959 1.00 0.00 O ATOM 660 OE2 GLU A 47 -6.460 13.595 4.566 1.00 0.00 O ATOM 0 H GLU A 47 -2.323 10.318 1.996 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.934 11.014 1.296 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.096 11.353 3.530 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.788 12.372 2.961 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.196 14.020 3.669 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.816 13.852 2.038 1.00 0.00 H new ATOM 667 N LYS A 48 -2.616 12.829 -0.121 1.00 0.00 N ATOM 668 CA LYS A 48 -2.368 13.846 -1.137 1.00 0.00 C ATOM 669 C LYS A 48 -2.555 13.273 -2.538 1.00 0.00 C ATOM 670 O LYS A 48 -3.078 13.943 -3.428 1.00 0.00 O ATOM 671 CB LYS A 48 -0.952 14.409 -0.989 1.00 0.00 C ATOM 672 CG LYS A 48 -0.845 15.523 0.038 1.00 0.00 C ATOM 673 CD LYS A 48 0.588 16.008 0.186 1.00 0.00 C ATOM 674 CE LYS A 48 1.363 15.160 1.183 1.00 0.00 C ATOM 675 NZ LYS A 48 2.631 15.819 1.603 1.00 0.00 N ATOM 0 H LYS A 48 -1.779 12.343 0.202 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.089 14.650 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.276 13.601 -0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.616 14.784 -1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.483 16.355 -0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.211 15.168 1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.086 15.978 -0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.589 17.048 0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.743 14.973 2.060 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.587 14.190 0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.130 15.210 2.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.234 15.975 0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.416 16.733 2.050 1.00 0.00 H new ATOM 689 N SER A 49 -2.126 12.029 -2.726 1.00 0.00 N ATOM 690 CA SER A 49 -2.245 11.367 -4.019 1.00 0.00 C ATOM 691 C SER A 49 -3.686 11.402 -4.518 1.00 0.00 C ATOM 692 O SER A 49 -3.938 11.499 -5.718 1.00 0.00 O ATOM 693 CB SER A 49 -1.763 9.918 -3.921 1.00 0.00 C ATOM 694 OG SER A 49 -2.515 9.195 -2.962 1.00 0.00 O ATOM 0 H SER A 49 -1.693 11.460 -1.999 1.00 0.00 H new ATOM 0 HA SER A 49 -1.619 11.904 -4.732 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.850 9.436 -4.895 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.708 9.900 -3.649 1.00 0.00 H new ATOM 0 HG SER A 49 -3.029 9.821 -2.410 1.00 0.00 H new ATOM 700 N GLY A 50 -4.631 11.324 -3.585 1.00 0.00 N ATOM 701 CA GLY A 50 -6.035 11.348 -3.948 1.00 0.00 C ATOM 702 C GLY A 50 -6.400 10.253 -4.931 1.00 0.00 C ATOM 703 O GLY A 50 -7.461 10.294 -5.554 1.00 0.00 O ATOM 0 H GLY A 50 -4.448 11.245 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.641 11.241 -3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.278 12.318 -4.383 1.00 0.00 H new ATOM 707 N LYS A 51 -5.517 9.269 -5.072 1.00 0.00 N ATOM 708 CA LYS A 51 -5.750 8.157 -5.986 1.00 0.00 C ATOM 709 C LYS A 51 -6.710 7.142 -5.374 1.00 0.00 C ATOM 710 O LYS A 51 -7.452 6.466 -6.088 1.00 0.00 O ATOM 711 CB LYS A 51 -4.426 7.475 -6.338 1.00 0.00 C ATOM 712 CG LYS A 51 -3.370 8.431 -6.865 1.00 0.00 C ATOM 713 CD LYS A 51 -3.442 8.562 -8.377 1.00 0.00 C ATOM 714 CE LYS A 51 -4.357 9.703 -8.796 1.00 0.00 C ATOM 715 NZ LYS A 51 -4.375 9.886 -10.273 1.00 0.00 N ATOM 0 H LYS A 51 -4.634 9.220 -4.565 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.201 8.554 -6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.039 6.972 -5.452 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.612 6.704 -7.086 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.504 9.411 -6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.380 8.077 -6.576 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.442 8.731 -8.776 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.803 7.628 -8.807 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.369 9.506 -8.442 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.027 10.626 -8.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.010 10.673 -10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.414 10.100 -10.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.714 9.014 -10.727 1.00 0.00 H new ATOM 729 N LEU A 52 -6.693 7.042 -4.050 1.00 0.00 N ATOM 730 CA LEU A 52 -7.564 6.110 -3.342 1.00 0.00 C ATOM 731 C LEU A 52 -8.564 6.857 -2.466 1.00 0.00 C ATOM 732 O LEU A 52 -8.573 8.087 -2.428 1.00 0.00 O ATOM 733 CB LEU A 52 -6.732 5.154 -2.485 1.00 0.00 C ATOM 734 CG LEU A 52 -5.437 5.726 -1.907 1.00 0.00 C ATOM 735 CD1 LEU A 52 -4.420 5.965 -3.013 1.00 0.00 C ATOM 736 CD2 LEU A 52 -5.714 7.014 -1.147 1.00 0.00 C ATOM 0 H LEU A 52 -6.086 7.595 -3.445 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.118 5.535 -4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.352 4.805 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.483 4.281 -3.088 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.021 4.999 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.505 6.372 -2.584 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.198 5.022 -3.513 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.828 6.672 -3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.781 7.406 -0.743 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -6.154 7.748 -1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.407 6.813 -0.330 1.00 0.00 H new ATOM 748 N ASN A 53 -9.404 6.106 -1.761 1.00 0.00 N ATOM 749 CA ASN A 53 -10.407 6.697 -0.884 1.00 0.00 C ATOM 750 C ASN A 53 -10.827 5.713 0.204 1.00 0.00 C ATOM 751 O ASN A 53 -10.719 4.499 0.031 1.00 0.00 O ATOM 752 CB ASN A 53 -11.630 7.132 -1.693 1.00 0.00 C ATOM 753 CG ASN A 53 -11.272 7.539 -3.109 1.00 0.00 C ATOM 754 OD1 ASN A 53 -10.732 6.599 -3.876 1.00 0.00 O flip ATOM 755 ND2 ASN A 53 -11.477 8.686 -3.509 1.00 0.00 N flip ATOM 0 H ASN A 53 -9.410 5.086 -1.780 1.00 0.00 H new ATOM 0 HA ASN A 53 -9.965 7.572 -0.407 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.351 6.315 -1.724 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.117 7.968 -1.190 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -11.894 9.377 -2.885 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -11.229 8.945 -4.464 1.00 0.00 H new ATOM 762 N ILE A 54 -11.306 6.246 1.323 1.00 0.00 N ATOM 763 CA ILE A 54 -11.743 5.415 2.438 1.00 0.00 C ATOM 764 C ILE A 54 -12.792 4.403 1.990 1.00 0.00 C ATOM 765 O ILE A 54 -13.945 4.756 1.743 1.00 0.00 O ATOM 766 CB ILE A 54 -12.323 6.267 3.582 1.00 0.00 C ATOM 767 CG1 ILE A 54 -11.329 7.356 3.991 1.00 0.00 C ATOM 768 CG2 ILE A 54 -12.674 5.388 4.773 1.00 0.00 C ATOM 769 CD1 ILE A 54 -10.039 6.811 4.565 1.00 0.00 C ATOM 0 H ILE A 54 -11.401 7.249 1.481 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.862 4.886 2.802 1.00 0.00 H new ATOM 0 HB ILE A 54 -13.235 6.748 3.230 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -11.099 7.972 3.122 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.799 8.007 4.728 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -13.083 6.005 5.573 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -13.414 4.647 4.472 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.777 4.881 5.128 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -9.382 7.638 4.833 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -10.258 6.219 5.454 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -9.547 6.183 3.822 1.00 0.00 H new ATOM 781 N GLY A 55 -12.385 3.141 1.891 1.00 0.00 N ATOM 782 CA GLY A 55 -13.303 2.096 1.475 1.00 0.00 C ATOM 783 C GLY A 55 -12.789 1.315 0.282 1.00 0.00 C ATOM 784 O GLY A 55 -13.180 0.167 0.069 1.00 0.00 O ATOM 0 H GLY A 55 -11.437 2.824 2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.472 1.413 2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.267 2.541 1.227 1.00 0.00 H new ATOM 788 N ASP A 56 -11.913 1.937 -0.498 1.00 0.00 N ATOM 789 CA ASP A 56 -11.345 1.292 -1.676 1.00 0.00 C ATOM 790 C ASP A 56 -10.412 0.154 -1.276 1.00 0.00 C ATOM 791 O ASP A 56 -9.758 0.212 -0.235 1.00 0.00 O ATOM 792 CB ASP A 56 -10.589 2.313 -2.528 1.00 0.00 C ATOM 793 CG ASP A 56 -11.472 2.960 -3.576 1.00 0.00 C ATOM 794 OD1 ASP A 56 -12.643 3.258 -3.263 1.00 0.00 O ATOM 795 OD2 ASP A 56 -10.992 3.169 -4.710 1.00 0.00 O ATOM 0 H ASP A 56 -11.580 2.888 -0.336 1.00 0.00 H new ATOM 0 HA ASP A 56 -12.164 0.876 -2.263 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.173 3.085 -1.881 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.749 1.822 -3.018 1.00 0.00 H new ATOM 800 N GLN A 57 -10.357 -0.880 -2.110 1.00 0.00 N ATOM 801 CA GLN A 57 -9.505 -2.033 -1.841 1.00 0.00 C ATOM 802 C GLN A 57 -8.386 -2.135 -2.873 1.00 0.00 C ATOM 803 O GLN A 57 -8.531 -1.677 -4.007 1.00 0.00 O ATOM 804 CB GLN A 57 -10.335 -3.318 -1.842 1.00 0.00 C ATOM 805 CG GLN A 57 -10.413 -3.991 -3.203 1.00 0.00 C ATOM 806 CD GLN A 57 -11.623 -4.894 -3.339 1.00 0.00 C ATOM 807 OE1 GLN A 57 -12.731 -4.430 -3.606 1.00 0.00 O ATOM 808 NE2 GLN A 57 -11.416 -6.193 -3.156 1.00 0.00 N ATOM 0 H GLN A 57 -10.892 -0.943 -2.976 1.00 0.00 H new ATOM 0 HA GLN A 57 -9.056 -1.900 -0.857 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -9.907 -4.018 -1.124 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -11.345 -3.089 -1.501 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.445 -3.228 -3.980 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -9.508 -4.576 -3.367 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -10.480 -6.534 -2.936 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -12.193 -6.849 -3.235 1.00 0.00 H new ATOM 817 N ILE A 58 -7.272 -2.737 -2.472 1.00 0.00 N ATOM 818 CA ILE A 58 -6.129 -2.900 -3.363 1.00 0.00 C ATOM 819 C ILE A 58 -6.087 -4.306 -3.952 1.00 0.00 C ATOM 820 O ILE A 58 -5.918 -5.287 -3.229 1.00 0.00 O ATOM 821 CB ILE A 58 -4.802 -2.621 -2.632 1.00 0.00 C ATOM 822 CG1 ILE A 58 -4.908 -1.336 -1.809 1.00 0.00 C ATOM 823 CG2 ILE A 58 -3.659 -2.525 -3.631 1.00 0.00 C ATOM 824 CD1 ILE A 58 -3.779 -1.158 -0.819 1.00 0.00 C ATOM 0 H ILE A 58 -7.136 -3.120 -1.536 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.250 -2.175 -4.168 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.597 -3.448 -1.952 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -4.925 -0.481 -2.485 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.856 -1.336 -1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.728 -2.328 -3.100 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.573 -3.464 -4.177 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.856 -1.714 -4.332 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -3.919 -0.226 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.774 -1.994 -0.119 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.829 -1.126 -1.352 1.00 0.00 H new ATOM 836 N MET A 59 -6.241 -4.394 -5.269 1.00 0.00 N ATOM 837 CA MET A 59 -6.217 -5.680 -5.956 1.00 0.00 C ATOM 838 C MET A 59 -4.829 -6.309 -5.886 1.00 0.00 C ATOM 839 O MET A 59 -4.693 -7.517 -5.694 1.00 0.00 O ATOM 840 CB MET A 59 -6.639 -5.510 -7.417 1.00 0.00 C ATOM 841 CG MET A 59 -8.139 -5.624 -7.633 1.00 0.00 C ATOM 842 SD MET A 59 -8.657 -7.302 -8.044 1.00 0.00 S ATOM 843 CE MET A 59 -8.651 -8.064 -6.423 1.00 0.00 C ATOM 0 H MET A 59 -6.384 -3.591 -5.881 1.00 0.00 H new ATOM 0 HA MET A 59 -6.923 -6.343 -5.456 1.00 0.00 H new ATOM 0 HB2 MET A 59 -6.302 -4.537 -7.773 1.00 0.00 H new ATOM 0 HB3 MET A 59 -6.135 -6.263 -8.022 1.00 0.00 H new ATOM 0 HG2 MET A 59 -8.658 -5.299 -6.731 1.00 0.00 H new ATOM 0 HG3 MET A 59 -8.439 -4.949 -8.434 1.00 0.00 H new ATOM 0 HE1 MET A 59 -9.164 -9.024 -6.471 1.00 0.00 H new ATOM 0 HE2 MET A 59 -7.622 -8.218 -6.097 1.00 0.00 H new ATOM 0 HE3 MET A 59 -9.163 -7.414 -5.713 1.00 0.00 H new ATOM 853 N SER A 60 -3.800 -5.481 -6.041 1.00 0.00 N ATOM 854 CA SER A 60 -2.423 -5.957 -6.000 1.00 0.00 C ATOM 855 C SER A 60 -1.465 -4.819 -5.659 1.00 0.00 C ATOM 856 O SER A 60 -1.870 -3.660 -5.565 1.00 0.00 O ATOM 857 CB SER A 60 -2.035 -6.580 -7.342 1.00 0.00 C ATOM 858 OG SER A 60 -2.315 -5.697 -8.414 1.00 0.00 O ATOM 0 H SER A 60 -3.895 -4.477 -6.196 1.00 0.00 H new ATOM 0 HA SER A 60 -2.351 -6.716 -5.221 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.973 -6.827 -7.338 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.579 -7.514 -7.484 1.00 0.00 H new ATOM 0 HG SER A 60 -2.056 -6.118 -9.260 1.00 0.00 H new ATOM 864 N ILE A 61 -0.194 -5.159 -5.474 1.00 0.00 N ATOM 865 CA ILE A 61 0.822 -4.167 -5.145 1.00 0.00 C ATOM 866 C ILE A 61 2.092 -4.390 -5.959 1.00 0.00 C ATOM 867 O ILE A 61 2.835 -5.342 -5.720 1.00 0.00 O ATOM 868 CB ILE A 61 1.173 -4.197 -3.646 1.00 0.00 C ATOM 869 CG1 ILE A 61 0.027 -3.612 -2.819 1.00 0.00 C ATOM 870 CG2 ILE A 61 2.463 -3.433 -3.389 1.00 0.00 C ATOM 871 CD1 ILE A 61 0.069 -4.012 -1.361 1.00 0.00 C ATOM 0 H ILE A 61 0.157 -6.114 -5.546 1.00 0.00 H new ATOM 0 HA ILE A 61 0.403 -3.192 -5.392 1.00 0.00 H new ATOM 0 HB ILE A 61 1.321 -5.234 -3.344 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.056 -2.525 -2.890 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.922 -3.934 -3.249 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.698 -3.463 -2.325 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.276 -3.891 -3.953 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.341 -2.397 -3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.773 -3.561 -0.836 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.009 -5.097 -1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.002 -3.666 -0.916 1.00 0.00 H new ATOM 883 N ASN A 62 2.336 -3.505 -6.919 1.00 0.00 N ATOM 884 CA ASN A 62 3.518 -3.604 -7.768 1.00 0.00 C ATOM 885 C ASN A 62 3.617 -4.988 -8.403 1.00 0.00 C ATOM 886 O ASN A 62 4.706 -5.450 -8.742 1.00 0.00 O ATOM 887 CB ASN A 62 4.781 -3.312 -6.955 1.00 0.00 C ATOM 888 CG ASN A 62 4.995 -1.827 -6.732 1.00 0.00 C ATOM 889 OD1 ASN A 62 4.337 -0.994 -7.355 1.00 0.00 O ATOM 890 ND2 ASN A 62 5.918 -1.490 -5.839 1.00 0.00 N ATOM 0 H ASN A 62 1.731 -2.711 -7.129 1.00 0.00 H new ATOM 0 HA ASN A 62 3.427 -2.864 -8.563 1.00 0.00 H new ATOM 0 HB2 ASN A 62 4.713 -3.815 -5.991 1.00 0.00 H new ATOM 0 HB3 ASN A 62 5.646 -3.727 -7.471 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.106 -0.506 -5.646 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.439 -2.215 -5.346 1.00 0.00 H new ATOM 897 N GLY A 63 2.472 -5.644 -8.561 1.00 0.00 N ATOM 898 CA GLY A 63 2.451 -6.968 -9.155 1.00 0.00 C ATOM 899 C GLY A 63 2.393 -8.069 -8.115 1.00 0.00 C ATOM 900 O GLY A 63 2.699 -9.226 -8.407 1.00 0.00 O ATOM 0 H GLY A 63 1.558 -5.282 -8.288 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.589 -7.052 -9.817 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.340 -7.101 -9.771 1.00 0.00 H new ATOM 904 N THR A 64 2.002 -7.710 -6.896 1.00 0.00 N ATOM 905 CA THR A 64 1.908 -8.676 -5.809 1.00 0.00 C ATOM 906 C THR A 64 0.456 -8.919 -5.413 1.00 0.00 C ATOM 907 O THR A 64 -0.162 -8.091 -4.745 1.00 0.00 O ATOM 908 CB THR A 64 2.694 -8.205 -4.570 1.00 0.00 C ATOM 909 OG1 THR A 64 4.065 -7.984 -4.915 1.00 0.00 O ATOM 910 CG2 THR A 64 2.606 -9.232 -3.451 1.00 0.00 C ATOM 0 H THR A 64 1.745 -6.757 -6.637 1.00 0.00 H new ATOM 0 HA THR A 64 2.343 -9.606 -6.174 1.00 0.00 H new ATOM 0 HB THR A 64 2.253 -7.272 -4.220 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.167 -7.084 -5.289 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.168 -8.878 -2.587 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.563 -9.376 -3.171 1.00 0.00 H new ATOM 0 HG23 THR A 64 3.024 -10.179 -3.793 1.00 0.00 H new ATOM 918 N SER A 65 -0.083 -10.061 -5.829 1.00 0.00 N ATOM 919 CA SER A 65 -1.464 -10.411 -5.521 1.00 0.00 C ATOM 920 C SER A 65 -1.689 -10.458 -4.012 1.00 0.00 C ATOM 921 O SER A 65 -0.922 -11.082 -3.278 1.00 0.00 O ATOM 922 CB SER A 65 -1.821 -11.763 -6.143 1.00 0.00 C ATOM 923 OG SER A 65 -0.887 -12.760 -5.766 1.00 0.00 O ATOM 0 H SER A 65 0.416 -10.759 -6.380 1.00 0.00 H new ATOM 0 HA SER A 65 -2.111 -9.642 -5.944 1.00 0.00 H new ATOM 0 HB2 SER A 65 -2.821 -12.059 -5.827 1.00 0.00 H new ATOM 0 HB3 SER A 65 -1.843 -11.673 -7.229 1.00 0.00 H new ATOM 0 HG SER A 65 -1.138 -13.615 -6.175 1.00 0.00 H new ATOM 929 N LEU A 66 -2.745 -9.793 -3.557 1.00 0.00 N ATOM 930 CA LEU A 66 -3.073 -9.758 -2.136 1.00 0.00 C ATOM 931 C LEU A 66 -4.228 -10.702 -1.820 1.00 0.00 C ATOM 932 O LEU A 66 -4.579 -10.903 -0.657 1.00 0.00 O ATOM 933 CB LEU A 66 -3.432 -8.333 -1.711 1.00 0.00 C ATOM 934 CG LEU A 66 -2.482 -7.232 -2.182 1.00 0.00 C ATOM 935 CD1 LEU A 66 -3.009 -5.864 -1.779 1.00 0.00 C ATOM 936 CD2 LEU A 66 -1.086 -7.455 -1.619 1.00 0.00 C ATOM 0 H LEU A 66 -3.389 -9.271 -4.151 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.197 -10.087 -1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.431 -8.106 -2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.481 -8.302 -0.623 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.424 -7.270 -3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -2.320 -5.093 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.988 -5.703 -2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.098 -5.814 -0.694 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.423 -6.662 -1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -1.127 -7.445 -0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.706 -8.419 -1.959 1.00 0.00 H new ATOM 948 N VAL A 67 -4.815 -11.282 -2.863 1.00 0.00 N ATOM 949 CA VAL A 67 -5.928 -12.208 -2.696 1.00 0.00 C ATOM 950 C VAL A 67 -5.536 -13.386 -1.812 1.00 0.00 C ATOM 951 O VAL A 67 -4.701 -14.207 -2.188 1.00 0.00 O ATOM 952 CB VAL A 67 -6.422 -12.742 -4.054 1.00 0.00 C ATOM 953 CG1 VAL A 67 -7.579 -13.710 -3.858 1.00 0.00 C ATOM 954 CG2 VAL A 67 -6.827 -11.591 -4.963 1.00 0.00 C ATOM 0 H VAL A 67 -4.538 -11.126 -3.832 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.733 -11.651 -2.217 1.00 0.00 H new ATOM 0 HB VAL A 67 -5.605 -13.282 -4.532 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -7.915 -14.077 -4.828 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -7.251 -14.550 -3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -8.402 -13.198 -3.359 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.173 -11.986 -5.918 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -7.629 -11.021 -4.494 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -5.969 -10.940 -5.130 1.00 0.00 H new ATOM 964 N GLY A 68 -6.144 -13.462 -0.632 1.00 0.00 N ATOM 965 CA GLY A 68 -5.846 -14.544 0.288 1.00 0.00 C ATOM 966 C GLY A 68 -4.890 -14.123 1.387 1.00 0.00 C ATOM 967 O GLY A 68 -5.036 -14.535 2.539 1.00 0.00 O ATOM 0 H GLY A 68 -6.838 -12.793 -0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.773 -14.903 0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.415 -15.379 -0.265 1.00 0.00 H new ATOM 971 N LEU A 69 -3.908 -13.302 1.032 1.00 0.00 N ATOM 972 CA LEU A 69 -2.923 -12.826 1.997 1.00 0.00 C ATOM 973 C LEU A 69 -3.605 -12.205 3.211 1.00 0.00 C ATOM 974 O LEU A 69 -4.617 -11.513 3.099 1.00 0.00 O ATOM 975 CB LEU A 69 -1.992 -11.803 1.342 1.00 0.00 C ATOM 976 CG LEU A 69 -1.006 -12.356 0.312 1.00 0.00 C ATOM 977 CD1 LEU A 69 0.000 -11.289 -0.089 1.00 0.00 C ATOM 978 CD2 LEU A 69 -0.295 -13.584 0.860 1.00 0.00 C ATOM 0 H LEU A 69 -3.773 -12.952 0.084 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.336 -13.681 2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.604 -11.042 0.858 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.424 -11.303 2.127 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.565 -12.651 -0.576 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.694 -11.700 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.525 -10.439 -0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.554 -10.962 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.403 -13.964 0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.252 -13.315 1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.029 -14.354 1.096 1.00 0.00 H new ATOM 990 N PRO A 70 -3.039 -12.455 4.401 1.00 0.00 N ATOM 991 CA PRO A 70 -3.574 -11.927 5.659 1.00 0.00 C ATOM 992 C PRO A 70 -3.392 -10.418 5.780 1.00 0.00 C ATOM 993 O PRO A 70 -2.571 -9.824 5.079 1.00 0.00 O ATOM 994 CB PRO A 70 -2.751 -12.652 6.727 1.00 0.00 C ATOM 995 CG PRO A 70 -1.474 -13.006 6.045 1.00 0.00 C ATOM 996 CD PRO A 70 -1.831 -13.272 4.609 1.00 0.00 C ATOM 0 HA PRO A 70 -4.648 -12.091 5.745 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.574 -12.013 7.592 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.267 -13.542 7.088 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -0.752 -12.194 6.123 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -1.018 -13.884 6.503 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -1.027 -12.979 3.934 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.026 -14.330 4.433 1.00 0.00 H new ATOM 1004 N LEU A 71 -4.161 -9.803 6.671 1.00 0.00 N ATOM 1005 CA LEU A 71 -4.084 -8.362 6.884 1.00 0.00 C ATOM 1006 C LEU A 71 -2.691 -7.955 7.354 1.00 0.00 C ATOM 1007 O LEU A 71 -2.207 -6.871 7.028 1.00 0.00 O ATOM 1008 CB LEU A 71 -5.130 -7.921 7.909 1.00 0.00 C ATOM 1009 CG LEU A 71 -5.210 -6.419 8.183 1.00 0.00 C ATOM 1010 CD1 LEU A 71 -5.502 -5.657 6.899 1.00 0.00 C ATOM 1011 CD2 LEU A 71 -6.270 -6.124 9.233 1.00 0.00 C ATOM 0 H LEU A 71 -4.845 -10.280 7.258 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.286 -7.868 5.934 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -6.108 -8.261 7.569 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.925 -8.431 8.850 1.00 0.00 H new ATOM 0 HG LEU A 71 -4.245 -6.087 8.567 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -5.555 -4.590 7.113 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.707 -5.843 6.177 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.453 -5.992 6.485 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.313 -5.050 9.415 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.240 -6.471 8.878 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -6.018 -6.639 10.160 1.00 0.00 H new ATOM 1023 N SER A 72 -2.050 -8.833 8.120 1.00 0.00 N ATOM 1024 CA SER A 72 -0.713 -8.564 8.636 1.00 0.00 C ATOM 1025 C SER A 72 0.315 -8.569 7.510 1.00 0.00 C ATOM 1026 O SER A 72 1.185 -7.701 7.442 1.00 0.00 O ATOM 1027 CB SER A 72 -0.334 -9.602 9.694 1.00 0.00 C ATOM 1028 OG SER A 72 -1.235 -9.569 10.787 1.00 0.00 O ATOM 0 H SER A 72 -2.435 -9.736 8.397 1.00 0.00 H new ATOM 0 HA SER A 72 -0.719 -7.575 9.094 1.00 0.00 H new ATOM 0 HB2 SER A 72 -0.334 -10.597 9.248 1.00 0.00 H new ATOM 0 HB3 SER A 72 0.679 -9.412 10.048 1.00 0.00 H new ATOM 0 HG SER A 72 -0.972 -10.243 11.448 1.00 0.00 H new ATOM 1034 N THR A 73 0.210 -9.556 6.625 1.00 0.00 N ATOM 1035 CA THR A 73 1.130 -9.677 5.501 1.00 0.00 C ATOM 1036 C THR A 73 0.942 -8.534 4.511 1.00 0.00 C ATOM 1037 O THR A 73 1.884 -7.800 4.210 1.00 0.00 O ATOM 1038 CB THR A 73 0.943 -11.017 4.764 1.00 0.00 C ATOM 1039 OG1 THR A 73 1.391 -12.097 5.589 1.00 0.00 O ATOM 1040 CG2 THR A 73 1.710 -11.023 3.450 1.00 0.00 C ATOM 0 H THR A 73 -0.504 -10.284 6.665 1.00 0.00 H new ATOM 0 HA THR A 73 2.139 -9.635 5.912 1.00 0.00 H new ATOM 0 HB THR A 73 -0.118 -11.143 4.548 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.266 -11.862 6.532 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.563 -11.979 2.947 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.345 -10.218 2.812 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.772 -10.877 3.648 1.00 0.00 H new ATOM 1048 N CYS A 74 -0.278 -8.388 4.008 1.00 0.00 N ATOM 1049 CA CYS A 74 -0.590 -7.332 3.050 1.00 0.00 C ATOM 1050 C CYS A 74 0.008 -6.002 3.495 1.00 0.00 C ATOM 1051 O CYS A 74 0.548 -5.251 2.683 1.00 0.00 O ATOM 1052 CB CYS A 74 -2.104 -7.196 2.885 1.00 0.00 C ATOM 1053 SG CYS A 74 -2.926 -8.711 2.340 1.00 0.00 S ATOM 0 H CYS A 74 -1.068 -8.987 4.247 1.00 0.00 H new ATOM 0 HA CYS A 74 -0.151 -7.604 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -2.536 -6.883 3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -2.311 -6.404 2.165 1.00 0.00 H new ATOM 0 HG CYS A 74 -3.004 -9.544 3.335 1.00 0.00 H new ATOM 1059 N GLN A 75 -0.095 -5.716 4.789 1.00 0.00 N ATOM 1060 CA GLN A 75 0.434 -4.474 5.341 1.00 0.00 C ATOM 1061 C GLN A 75 1.944 -4.390 5.144 1.00 0.00 C ATOM 1062 O GLN A 75 2.468 -3.361 4.717 1.00 0.00 O ATOM 1063 CB GLN A 75 0.094 -4.367 6.828 1.00 0.00 C ATOM 1064 CG GLN A 75 -1.313 -3.857 7.096 1.00 0.00 C ATOM 1065 CD GLN A 75 -1.486 -3.336 8.509 1.00 0.00 C ATOM 1066 OE1 GLN A 75 -0.569 -3.412 9.328 1.00 0.00 O ATOM 1067 NE2 GLN A 75 -2.665 -2.801 8.803 1.00 0.00 N ATOM 0 H GLN A 75 -0.540 -6.327 5.474 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.029 -3.643 4.809 1.00 0.00 H new ATOM 0 HB2 GLN A 75 0.210 -5.347 7.290 1.00 0.00 H new ATOM 0 HB3 GLN A 75 0.811 -3.701 7.309 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.548 -3.062 6.388 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.027 -4.662 6.920 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.397 -2.758 8.094 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.839 -2.433 9.738 1.00 0.00 H new ATOM 1076 N SER A 76 2.638 -5.479 5.459 1.00 0.00 N ATOM 1077 CA SER A 76 4.089 -5.526 5.321 1.00 0.00 C ATOM 1078 C SER A 76 4.513 -5.137 3.908 1.00 0.00 C ATOM 1079 O SER A 76 5.464 -4.377 3.721 1.00 0.00 O ATOM 1080 CB SER A 76 4.608 -6.926 5.654 1.00 0.00 C ATOM 1081 OG SER A 76 6.007 -6.911 5.879 1.00 0.00 O ATOM 0 H SER A 76 2.219 -6.340 5.811 1.00 0.00 H new ATOM 0 HA SER A 76 4.520 -4.810 6.021 1.00 0.00 H new ATOM 0 HB2 SER A 76 4.098 -7.305 6.540 1.00 0.00 H new ATOM 0 HB3 SER A 76 4.375 -7.608 4.836 1.00 0.00 H new ATOM 0 HG SER A 76 6.314 -7.817 6.091 1.00 0.00 H new ATOM 1087 N ILE A 77 3.802 -5.663 2.917 1.00 0.00 N ATOM 1088 CA ILE A 77 4.103 -5.371 1.522 1.00 0.00 C ATOM 1089 C ILE A 77 3.903 -3.890 1.215 1.00 0.00 C ATOM 1090 O ILE A 77 4.418 -3.377 0.221 1.00 0.00 O ATOM 1091 CB ILE A 77 3.226 -6.204 0.569 1.00 0.00 C ATOM 1092 CG1 ILE A 77 3.388 -7.697 0.866 1.00 0.00 C ATOM 1093 CG2 ILE A 77 3.584 -5.905 -0.879 1.00 0.00 C ATOM 1094 CD1 ILE A 77 2.279 -8.551 0.292 1.00 0.00 C ATOM 0 H ILE A 77 3.013 -6.294 3.055 1.00 0.00 H new ATOM 0 HA ILE A 77 5.149 -5.635 1.363 1.00 0.00 H new ATOM 0 HB ILE A 77 2.183 -5.932 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.343 -8.038 0.465 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.426 -7.842 1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.955 -6.502 -1.540 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.422 -4.846 -1.083 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.631 -6.152 -1.053 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.459 -9.597 0.541 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.323 -8.237 0.712 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.254 -8.435 -0.792 1.00 0.00 H new ATOM 1106 N ILE A 78 3.152 -3.210 2.074 1.00 0.00 N ATOM 1107 CA ILE A 78 2.886 -1.788 1.897 1.00 0.00 C ATOM 1108 C ILE A 78 3.851 -0.941 2.720 1.00 0.00 C ATOM 1109 O ILE A 78 4.158 0.196 2.361 1.00 0.00 O ATOM 1110 CB ILE A 78 1.441 -1.432 2.293 1.00 0.00 C ATOM 1111 CG1 ILE A 78 0.446 -2.225 1.443 1.00 0.00 C ATOM 1112 CG2 ILE A 78 1.203 0.063 2.140 1.00 0.00 C ATOM 1113 CD1 ILE A 78 -0.861 -2.508 2.150 1.00 0.00 C ATOM 0 H ILE A 78 2.717 -3.621 2.900 1.00 0.00 H new ATOM 0 HA ILE A 78 3.028 -1.570 0.838 1.00 0.00 H new ATOM 0 HB ILE A 78 1.290 -1.699 3.339 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.242 -1.672 0.526 1.00 0.00 H new ATOM 0 HG13 ILE A 78 0.903 -3.170 1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.177 0.299 2.424 1.00 0.00 H new ATOM 0 HG22 ILE A 78 1.892 0.609 2.784 1.00 0.00 H new ATOM 0 HG23 ILE A 78 1.369 0.353 1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -1.518 -3.073 1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.668 -3.088 3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -1.340 -1.567 2.419 1.00 0.00 H new ATOM 1125 N LYS A 79 4.327 -1.503 3.826 1.00 0.00 N ATOM 1126 CA LYS A 79 5.259 -0.802 4.700 1.00 0.00 C ATOM 1127 C LYS A 79 6.667 -0.811 4.113 1.00 0.00 C ATOM 1128 O LYS A 79 7.491 0.043 4.438 1.00 0.00 O ATOM 1129 CB LYS A 79 5.271 -1.446 6.089 1.00 0.00 C ATOM 1130 CG LYS A 79 6.315 -2.538 6.244 1.00 0.00 C ATOM 1131 CD LYS A 79 6.096 -3.343 7.514 1.00 0.00 C ATOM 1132 CE LYS A 79 6.818 -2.721 8.700 1.00 0.00 C ATOM 1133 NZ LYS A 79 8.254 -3.115 8.743 1.00 0.00 N ATOM 0 H LYS A 79 4.082 -2.443 4.138 1.00 0.00 H new ATOM 0 HA LYS A 79 4.927 0.232 4.788 1.00 0.00 H new ATOM 0 HB2 LYS A 79 5.451 -0.674 6.837 1.00 0.00 H new ATOM 0 HB3 LYS A 79 4.286 -1.865 6.295 1.00 0.00 H new ATOM 0 HG2 LYS A 79 6.279 -3.202 5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 79 7.309 -2.092 6.262 1.00 0.00 H new ATOM 0 HD2 LYS A 79 5.029 -3.404 7.728 1.00 0.00 H new ATOM 0 HD3 LYS A 79 6.450 -4.363 7.365 1.00 0.00 H new ATOM 0 HE2 LYS A 79 6.741 -1.635 8.644 1.00 0.00 H new ATOM 0 HE3 LYS A 79 6.329 -3.028 9.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 8.711 -2.671 9.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 8.328 -4.149 8.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 8.727 -2.800 7.872 1.00 0.00 H new ATOM 1147 N GLY A 80 6.935 -1.781 3.244 1.00 0.00 N ATOM 1148 CA GLY A 80 8.244 -1.881 2.625 1.00 0.00 C ATOM 1149 C GLY A 80 8.369 -1.011 1.390 1.00 0.00 C ATOM 1150 O GLY A 80 9.232 -1.242 0.542 1.00 0.00 O ATOM 0 H GLY A 80 6.269 -2.499 2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 80 9.007 -1.593 3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 80 8.437 -2.919 2.355 1.00 0.00 H new ATOM 1154 N LEU A 81 7.504 -0.007 1.286 1.00 0.00 N ATOM 1155 CA LEU A 81 7.520 0.901 0.145 1.00 0.00 C ATOM 1156 C LEU A 81 8.089 2.260 0.538 1.00 0.00 C ATOM 1157 O LEU A 81 8.137 3.184 -0.274 1.00 0.00 O ATOM 1158 CB LEU A 81 6.107 1.070 -0.417 1.00 0.00 C ATOM 1159 CG LEU A 81 5.250 -0.195 -0.470 1.00 0.00 C ATOM 1160 CD1 LEU A 81 3.863 0.122 -1.008 1.00 0.00 C ATOM 1161 CD2 LEU A 81 5.924 -1.261 -1.321 1.00 0.00 C ATOM 0 H LEU A 81 6.783 0.198 1.978 1.00 0.00 H new ATOM 0 HA LEU A 81 8.161 0.468 -0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.585 1.814 0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 81 6.185 1.474 -1.426 1.00 0.00 H new ATOM 0 HG LEU A 81 5.144 -0.582 0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.267 -0.790 -1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.378 0.850 -0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 81 3.948 0.534 -2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 81 5.300 -2.154 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 81 6.061 -0.884 -2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.895 -1.509 -0.892 1.00 0.00 H new ATOM 1173 N LYS A 82 8.522 2.375 1.789 1.00 0.00 N ATOM 1174 CA LYS A 82 9.092 3.620 2.291 1.00 0.00 C ATOM 1175 C LYS A 82 10.428 3.917 1.618 1.00 0.00 C ATOM 1176 O LYS A 82 10.734 5.067 1.306 1.00 0.00 O ATOM 1177 CB LYS A 82 9.278 3.544 3.808 1.00 0.00 C ATOM 1178 CG LYS A 82 10.344 4.488 4.338 1.00 0.00 C ATOM 1179 CD LYS A 82 10.603 4.262 5.818 1.00 0.00 C ATOM 1180 CE LYS A 82 9.327 4.397 6.635 1.00 0.00 C ATOM 1181 NZ LYS A 82 8.639 3.087 6.808 1.00 0.00 N ATOM 0 H LYS A 82 8.489 1.620 2.474 1.00 0.00 H new ATOM 0 HA LYS A 82 8.400 4.429 2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 82 8.329 3.771 4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 82 9.540 2.522 4.083 1.00 0.00 H new ATOM 0 HG2 LYS A 82 11.269 4.344 3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 82 10.031 5.519 4.176 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.028 3.269 5.966 1.00 0.00 H new ATOM 0 HD3 LYS A 82 11.341 4.981 6.173 1.00 0.00 H new ATOM 0 HE2 LYS A 82 9.564 4.815 7.613 1.00 0.00 H new ATOM 0 HE3 LYS A 82 8.653 5.099 6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 8.341 2.980 7.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 7.804 3.049 6.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 9.291 2.317 6.557 1.00 0.00 H new ATOM 1195 N ASN A 83 11.219 2.872 1.396 1.00 0.00 N ATOM 1196 CA ASN A 83 12.522 3.021 0.759 1.00 0.00 C ATOM 1197 C ASN A 83 12.369 3.421 -0.705 1.00 0.00 C ATOM 1198 O ASN A 83 13.332 3.836 -1.349 1.00 0.00 O ATOM 1199 CB ASN A 83 13.317 1.718 0.864 1.00 0.00 C ATOM 1200 CG ASN A 83 14.719 1.850 0.302 1.00 0.00 C ATOM 1201 OD1 ASN A 83 14.830 1.841 -1.021 1.00 0.00 O flip ATOM 1202 ND2 ASN A 83 15.691 1.958 1.050 1.00 0.00 N flip ATOM 0 H ASN A 83 10.980 1.913 1.648 1.00 0.00 H new ATOM 0 HA ASN A 83 13.064 3.811 1.278 1.00 0.00 H new ATOM 0 HB2 ASN A 83 13.374 1.414 1.909 1.00 0.00 H new ATOM 0 HB3 ASN A 83 12.788 0.928 0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 83 15.558 1.960 2.061 1.00 0.00 H new ATOM 0 HD22 ASN A 83 16.629 2.045 0.658 1.00 0.00 H new ATOM 1209 N GLN A 84 11.152 3.292 -1.224 1.00 0.00 N ATOM 1210 CA GLN A 84 10.873 3.640 -2.612 1.00 0.00 C ATOM 1211 C GLN A 84 9.985 4.876 -2.696 1.00 0.00 C ATOM 1212 O GLN A 84 9.070 5.051 -1.892 1.00 0.00 O ATOM 1213 CB GLN A 84 10.203 2.466 -3.329 1.00 0.00 C ATOM 1214 CG GLN A 84 9.160 1.752 -2.484 1.00 0.00 C ATOM 1215 CD GLN A 84 8.649 0.483 -3.136 1.00 0.00 C ATOM 1216 OE1 GLN A 84 7.912 0.531 -4.121 1.00 0.00 O ATOM 1217 NE2 GLN A 84 9.039 -0.662 -2.590 1.00 0.00 N ATOM 0 H GLN A 84 10.344 2.949 -0.704 1.00 0.00 H new ATOM 0 HA GLN A 84 11.821 3.863 -3.102 1.00 0.00 H new ATOM 0 HB2 GLN A 84 9.732 2.830 -4.242 1.00 0.00 H new ATOM 0 HB3 GLN A 84 10.968 1.750 -3.629 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.590 1.509 -1.512 1.00 0.00 H new ATOM 0 HG3 GLN A 84 8.322 2.425 -2.302 1.00 0.00 H new ATOM 0 HE21 GLN A 84 9.651 -0.656 -1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 84 8.727 -1.548 -2.987 1.00 0.00 H new ATOM 1226 N SER A 85 10.261 5.732 -3.675 1.00 0.00 N ATOM 1227 CA SER A 85 9.489 6.955 -3.861 1.00 0.00 C ATOM 1228 C SER A 85 8.201 6.673 -4.628 1.00 0.00 C ATOM 1229 O SER A 85 7.104 6.948 -4.142 1.00 0.00 O ATOM 1230 CB SER A 85 10.322 8.000 -4.608 1.00 0.00 C ATOM 1231 OG SER A 85 10.634 7.562 -5.919 1.00 0.00 O ATOM 0 H SER A 85 11.013 5.601 -4.351 1.00 0.00 H new ATOM 0 HA SER A 85 9.228 7.344 -2.877 1.00 0.00 H new ATOM 0 HB2 SER A 85 9.773 8.940 -4.657 1.00 0.00 H new ATOM 0 HB3 SER A 85 11.242 8.196 -4.058 1.00 0.00 H new ATOM 0 HG SER A 85 11.165 8.248 -6.375 1.00 0.00 H new ATOM 1237 N ARG A 86 8.343 6.123 -5.829 1.00 0.00 N ATOM 1238 CA ARG A 86 7.191 5.804 -6.665 1.00 0.00 C ATOM 1239 C ARG A 86 6.732 4.368 -6.433 1.00 0.00 C ATOM 1240 O ARG A 86 7.545 3.443 -6.397 1.00 0.00 O ATOM 1241 CB ARG A 86 7.533 6.010 -8.142 1.00 0.00 C ATOM 1242 CG ARG A 86 6.315 6.233 -9.023 1.00 0.00 C ATOM 1243 CD ARG A 86 6.699 6.313 -10.493 1.00 0.00 C ATOM 1244 NE ARG A 86 6.970 4.994 -11.060 1.00 0.00 N ATOM 1245 CZ ARG A 86 7.582 4.807 -12.224 1.00 0.00 C ATOM 1246 NH1 ARG A 86 7.984 5.847 -12.940 1.00 0.00 N ATOM 1247 NH2 ARG A 86 7.793 3.576 -12.673 1.00 0.00 N ATOM 0 H ARG A 86 9.244 5.889 -6.246 1.00 0.00 H new ATOM 0 HA ARG A 86 6.377 6.476 -6.391 1.00 0.00 H new ATOM 0 HB2 ARG A 86 8.201 6.867 -8.236 1.00 0.00 H new ATOM 0 HB3 ARG A 86 8.079 5.139 -8.505 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.604 5.420 -8.875 1.00 0.00 H new ATOM 0 HG3 ARG A 86 5.813 7.154 -8.726 1.00 0.00 H new ATOM 0 HD2 ARG A 86 5.894 6.790 -11.053 1.00 0.00 H new ATOM 0 HD3 ARG A 86 7.581 6.943 -10.604 1.00 0.00 H new ATOM 0 HE ARG A 86 6.673 4.172 -10.534 1.00 0.00 H new ATOM 0 HH11 ARG A 86 7.824 6.794 -12.598 1.00 0.00 H new ATOM 0 HH12 ARG A 86 8.454 5.700 -13.833 1.00 0.00 H new ATOM 0 HH21 ARG A 86 7.485 2.773 -12.124 1.00 0.00 H new ATOM 0 HH22 ARG A 86 8.263 3.433 -13.567 1.00 0.00 H new ATOM 1261 N VAL A 87 5.425 4.188 -6.275 1.00 0.00 N ATOM 1262 CA VAL A 87 4.857 2.864 -6.047 1.00 0.00 C ATOM 1263 C VAL A 87 3.580 2.667 -6.856 1.00 0.00 C ATOM 1264 O VAL A 87 2.699 3.528 -6.866 1.00 0.00 O ATOM 1265 CB VAL A 87 4.548 2.636 -4.556 1.00 0.00 C ATOM 1266 CG1 VAL A 87 3.950 1.253 -4.340 1.00 0.00 C ATOM 1267 CG2 VAL A 87 5.804 2.819 -3.717 1.00 0.00 C ATOM 0 H VAL A 87 4.739 4.942 -6.301 1.00 0.00 H new ATOM 0 HA VAL A 87 5.604 2.139 -6.371 1.00 0.00 H new ATOM 0 HB VAL A 87 3.815 3.377 -4.238 1.00 0.00 H new ATOM 0 HG11 VAL A 87 3.738 1.110 -3.280 1.00 0.00 H new ATOM 0 HG12 VAL A 87 3.025 1.163 -4.910 1.00 0.00 H new ATOM 0 HG13 VAL A 87 4.658 0.494 -4.674 1.00 0.00 H new ATOM 0 HG21 VAL A 87 5.567 2.654 -2.666 1.00 0.00 H new ATOM 0 HG22 VAL A 87 6.561 2.102 -4.035 1.00 0.00 H new ATOM 0 HG23 VAL A 87 6.185 3.832 -3.848 1.00 0.00 H new ATOM 1277 N LYS A 88 3.485 1.528 -7.533 1.00 0.00 N ATOM 1278 CA LYS A 88 2.314 1.215 -8.344 1.00 0.00 C ATOM 1279 C LYS A 88 1.409 0.216 -7.631 1.00 0.00 C ATOM 1280 O LYS A 88 1.865 -0.830 -7.167 1.00 0.00 O ATOM 1281 CB LYS A 88 2.744 0.652 -9.701 1.00 0.00 C ATOM 1282 CG LYS A 88 1.593 0.099 -10.523 1.00 0.00 C ATOM 1283 CD LYS A 88 2.082 -0.529 -11.817 1.00 0.00 C ATOM 1284 CE LYS A 88 1.103 -1.570 -12.336 1.00 0.00 C ATOM 1285 NZ LYS A 88 1.152 -1.687 -13.820 1.00 0.00 N ATOM 0 H LYS A 88 4.205 0.806 -7.536 1.00 0.00 H new ATOM 0 HA LYS A 88 1.754 2.137 -8.501 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.241 1.438 -10.270 1.00 0.00 H new ATOM 0 HB3 LYS A 88 3.478 -0.138 -9.541 1.00 0.00 H new ATOM 0 HG2 LYS A 88 1.052 -0.645 -9.938 1.00 0.00 H new ATOM 0 HG3 LYS A 88 0.889 0.900 -10.750 1.00 0.00 H new ATOM 0 HD2 LYS A 88 2.222 0.247 -12.569 1.00 0.00 H new ATOM 0 HD3 LYS A 88 3.055 -0.993 -11.653 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.330 -2.537 -11.888 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.092 -1.304 -12.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.470 -2.407 -14.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.910 -0.771 -14.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 2.110 -1.965 -14.115 1.00 0.00 H new ATOM 1299 N LEU A 89 0.124 0.544 -7.548 1.00 0.00 N ATOM 1300 CA LEU A 89 -0.846 -0.326 -6.892 1.00 0.00 C ATOM 1301 C LEU A 89 -2.196 -0.268 -7.600 1.00 0.00 C ATOM 1302 O LEU A 89 -2.595 0.778 -8.110 1.00 0.00 O ATOM 1303 CB LEU A 89 -1.010 0.074 -5.424 1.00 0.00 C ATOM 1304 CG LEU A 89 0.216 0.702 -4.759 1.00 0.00 C ATOM 1305 CD1 LEU A 89 -0.202 1.573 -3.584 1.00 0.00 C ATOM 1306 CD2 LEU A 89 1.188 -0.378 -4.306 1.00 0.00 C ATOM 0 H LEU A 89 -0.270 1.405 -7.926 1.00 0.00 H new ATOM 0 HA LEU A 89 -0.472 -1.349 -6.944 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -1.839 0.778 -5.350 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.293 -0.812 -4.856 1.00 0.00 H new ATOM 0 HG LEU A 89 0.720 1.333 -5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 89 0.683 2.011 -3.123 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.859 2.368 -3.936 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -0.730 0.964 -2.850 1.00 0.00 H new ATOM 0 HD21 LEU A 89 2.054 0.087 -3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 89 0.694 -1.035 -3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 89 1.512 -0.960 -5.168 1.00 0.00 H new ATOM 1318 N ASN A 90 -2.894 -1.398 -7.625 1.00 0.00 N ATOM 1319 CA ASN A 90 -4.200 -1.476 -8.270 1.00 0.00 C ATOM 1320 C ASN A 90 -5.322 -1.315 -7.247 1.00 0.00 C ATOM 1321 O ASN A 90 -5.452 -2.118 -6.323 1.00 0.00 O ATOM 1322 CB ASN A 90 -4.352 -2.809 -9.004 1.00 0.00 C ATOM 1323 CG ASN A 90 -5.359 -2.735 -10.135 1.00 0.00 C ATOM 1324 OD1 ASN A 90 -6.261 -1.763 -10.061 1.00 0.00 O flip ATOM 1325 ND2 ASN A 90 -5.326 -3.542 -11.065 1.00 0.00 N flip ATOM 0 H ASN A 90 -2.578 -2.273 -7.206 1.00 0.00 H new ATOM 0 HA ASN A 90 -4.270 -0.662 -8.992 1.00 0.00 H new ATOM 0 HB2 ASN A 90 -3.384 -3.114 -9.402 1.00 0.00 H new ATOM 0 HB3 ASN A 90 -4.661 -3.577 -8.296 1.00 0.00 H new ATOM 0 HD21 ASN A 90 -4.615 -4.273 -11.081 1.00 0.00 H new ATOM 0 HD22 ASN A 90 -6.010 -3.479 -11.819 1.00 0.00 H new ATOM 1332 N ILE A 91 -6.128 -0.274 -7.421 1.00 0.00 N ATOM 1333 CA ILE A 91 -7.239 -0.010 -6.515 1.00 0.00 C ATOM 1334 C ILE A 91 -8.575 -0.346 -7.170 1.00 0.00 C ATOM 1335 O ILE A 91 -8.744 -0.184 -8.378 1.00 0.00 O ATOM 1336 CB ILE A 91 -7.259 1.462 -6.062 1.00 0.00 C ATOM 1337 CG1 ILE A 91 -5.895 1.862 -5.494 1.00 0.00 C ATOM 1338 CG2 ILE A 91 -8.354 1.685 -5.030 1.00 0.00 C ATOM 1339 CD1 ILE A 91 -5.643 1.333 -4.100 1.00 0.00 C ATOM 0 H ILE A 91 -6.033 0.400 -8.180 1.00 0.00 H new ATOM 0 HA ILE A 91 -7.093 -0.648 -5.644 1.00 0.00 H new ATOM 0 HB ILE A 91 -7.470 2.090 -6.928 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -5.112 1.497 -6.159 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -5.821 2.949 -5.480 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -8.355 2.730 -4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -9.321 1.435 -5.466 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -8.172 1.050 -4.163 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -4.658 1.655 -3.761 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -6.404 1.718 -3.422 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -5.685 0.244 -4.111 1.00 0.00 H new ATOM 1351 N VAL A 92 -9.522 -0.814 -6.363 1.00 0.00 N ATOM 1352 CA VAL A 92 -10.844 -1.171 -6.863 1.00 0.00 C ATOM 1353 C VAL A 92 -11.923 -0.868 -5.828 1.00 0.00 C ATOM 1354 O VAL A 92 -12.026 -1.548 -4.807 1.00 0.00 O ATOM 1355 CB VAL A 92 -10.917 -2.662 -7.243 1.00 0.00 C ATOM 1356 CG1 VAL A 92 -12.330 -3.038 -7.662 1.00 0.00 C ATOM 1357 CG2 VAL A 92 -9.923 -2.978 -8.350 1.00 0.00 C ATOM 0 H VAL A 92 -9.398 -0.955 -5.360 1.00 0.00 H new ATOM 0 HA VAL A 92 -11.019 -0.568 -7.754 1.00 0.00 H new ATOM 0 HB VAL A 92 -10.653 -3.255 -6.368 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -12.362 -4.095 -7.927 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -13.017 -2.850 -6.837 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -12.626 -2.439 -8.523 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -9.988 -4.035 -8.606 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -10.154 -2.377 -9.229 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -8.913 -2.749 -8.009 1.00 0.00 H new ATOM 1367 N SER A 93 -12.725 0.156 -6.100 1.00 0.00 N ATOM 1368 CA SER A 93 -13.795 0.551 -5.192 1.00 0.00 C ATOM 1369 C SER A 93 -14.451 -0.673 -4.561 1.00 0.00 C ATOM 1370 O SER A 93 -15.019 -1.514 -5.256 1.00 0.00 O ATOM 1371 CB SER A 93 -14.843 1.381 -5.935 1.00 0.00 C ATOM 1372 OG SER A 93 -16.046 1.467 -5.191 1.00 0.00 O ATOM 0 H SER A 93 -12.654 0.727 -6.942 1.00 0.00 H new ATOM 0 HA SER A 93 -13.359 1.157 -4.398 1.00 0.00 H new ATOM 0 HB2 SER A 93 -14.454 2.382 -6.120 1.00 0.00 H new ATOM 0 HB3 SER A 93 -15.044 0.932 -6.908 1.00 0.00 H new ATOM 0 HG SER A 93 -16.699 2.004 -5.686 1.00 0.00 H new ATOM 1378 N GLY A 94 -14.369 -0.764 -3.237 1.00 0.00 N ATOM 1379 CA GLY A 94 -14.959 -1.888 -2.533 1.00 0.00 C ATOM 1380 C GLY A 94 -16.397 -2.138 -2.942 1.00 0.00 C ATOM 1381 O GLY A 94 -16.942 -1.465 -3.817 1.00 0.00 O ATOM 0 H GLY A 94 -13.905 -0.080 -2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 94 -14.369 -2.784 -2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 94 -14.917 -1.703 -1.460 1.00 0.00 H new