USER MOD reduce.3.24.130724 H: found=0, std=0, add=651, rem=0, adj=21 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= -5.02! C(o=-5.4!,f=-12!) USER MOD Set 1.2: A 84 GLN : amide:sc= -0.393 X(o=-5.4,f=-5) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= 1.18 (180deg=0.768) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 170:sc= -2! USER MOD Single : A 34 THR OG1 : rot 142:sc= 1.25! USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 40 MET CE :methyl -160:sc= -2.17! (180deg=-2.36!) USER MOD Single : A 41 MET CE :methyl 145:sc= -0.447 (180deg=-2.37!) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 143:sc= 0.262 (180deg=0.011) USER MOD Single : A 49 SER OG : rot 13:sc= -1.8 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -4.13! C(o=-6.3!,f=-4.1!) USER MOD Single : A 57 GLN :FLIP amide:sc= 0.00936 F(o=-0.55,f=0.0094) USER MOD Single : A 59 MET CE :methyl 177:sc= -2.56 (180deg=-2.8) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0.003 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.774 USER MOD Single : A 74 CYS SG : rot 69:sc= 1.13 USER MOD Single : A 75 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 162:sc= -1.75! (180deg=-2.06!) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 ASN : amide:sc= -0.0126 X(o=-0.013,f=-0.17) USER MOD Single : A 85 SER OG : rot 180:sc= -0.104 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN :FLIP amide:sc= -0.0436 F(o=-3.4!,f=-0.044) USER MOD Single : A 93 SER OG : rot 180:sc= 0.0747 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.854 1.042 -10.661 1.00 0.00 N ATOM 60 CA GLY A 7 -7.858 0.739 -11.673 1.00 0.00 C ATOM 61 C GLY A 7 -6.442 0.919 -11.165 1.00 0.00 C ATOM 62 O GLY A 7 -6.218 1.049 -9.962 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.991 -0.288 -12.013 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.015 1.384 -12.538 1.00 0.00 H new ATOM 66 N ASP A 8 -5.482 0.927 -12.084 1.00 0.00 N ATOM 67 CA ASP A 8 -4.079 1.092 -11.723 1.00 0.00 C ATOM 68 C ASP A 8 -3.846 2.442 -11.052 1.00 0.00 C ATOM 69 O ASP A 8 -4.289 3.478 -11.547 1.00 0.00 O ATOM 70 CB ASP A 8 -3.193 0.966 -12.963 1.00 0.00 C ATOM 71 CG ASP A 8 -3.877 1.473 -14.217 1.00 0.00 C ATOM 72 OD1 ASP A 8 -4.798 0.789 -14.709 1.00 0.00 O ATOM 73 OD2 ASP A 8 -3.490 2.555 -14.708 1.00 0.00 O ATOM 0 H ASP A 8 -5.650 0.821 -13.084 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.816 0.305 -11.017 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.270 1.524 -12.805 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.914 -0.078 -13.102 1.00 0.00 H new ATOM 78 N VAL A 9 -3.149 2.422 -9.920 1.00 0.00 N ATOM 79 CA VAL A 9 -2.857 3.644 -9.180 1.00 0.00 C ATOM 80 C VAL A 9 -1.356 3.817 -8.975 1.00 0.00 C ATOM 81 O VAL A 9 -0.625 2.840 -8.808 1.00 0.00 O ATOM 82 CB VAL A 9 -3.556 3.650 -7.808 1.00 0.00 C ATOM 83 CG1 VAL A 9 -2.959 4.722 -6.909 1.00 0.00 C ATOM 84 CG2 VAL A 9 -5.054 3.856 -7.975 1.00 0.00 C ATOM 0 H VAL A 9 -2.776 1.573 -9.496 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.237 4.474 -9.776 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.396 2.682 -7.334 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.466 4.711 -5.944 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.897 4.525 -6.764 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.086 5.699 -7.374 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.532 3.858 -6.996 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.237 4.810 -8.470 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.467 3.048 -8.579 1.00 0.00 H new ATOM 94 N PHE A 10 -0.903 5.066 -8.987 1.00 0.00 N ATOM 95 CA PHE A 10 0.512 5.367 -8.802 1.00 0.00 C ATOM 96 C PHE A 10 0.706 6.418 -7.713 1.00 0.00 C ATOM 97 O PHE A 10 0.370 7.588 -7.898 1.00 0.00 O ATOM 98 CB PHE A 10 1.127 5.857 -10.114 1.00 0.00 C ATOM 99 CG PHE A 10 1.358 4.760 -11.114 1.00 0.00 C ATOM 100 CD1 PHE A 10 0.356 4.381 -11.992 1.00 0.00 C ATOM 101 CD2 PHE A 10 2.579 4.108 -11.175 1.00 0.00 C ATOM 102 CE1 PHE A 10 0.566 3.373 -12.913 1.00 0.00 C ATOM 103 CE2 PHE A 10 2.795 3.099 -12.094 1.00 0.00 C ATOM 104 CZ PHE A 10 1.787 2.730 -12.964 1.00 0.00 C ATOM 0 H PHE A 10 -1.495 5.886 -9.123 1.00 0.00 H new ATOM 0 HA PHE A 10 1.015 4.451 -8.493 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.472 6.608 -10.555 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.076 6.348 -9.900 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.601 4.880 -11.956 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.370 4.391 -10.497 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.224 3.088 -13.592 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.751 2.599 -12.132 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.954 1.941 -13.682 1.00 0.00 H new ATOM 114 N ILE A 11 1.250 5.992 -6.578 1.00 0.00 N ATOM 115 CA ILE A 11 1.490 6.896 -5.459 1.00 0.00 C ATOM 116 C ILE A 11 2.879 7.517 -5.543 1.00 0.00 C ATOM 117 O ILE A 11 3.888 6.821 -5.438 1.00 0.00 O ATOM 118 CB ILE A 11 1.344 6.171 -4.109 1.00 0.00 C ATOM 119 CG1 ILE A 11 -0.091 5.675 -3.923 1.00 0.00 C ATOM 120 CG2 ILE A 11 1.744 7.093 -2.966 1.00 0.00 C ATOM 121 CD1 ILE A 11 -1.122 6.781 -3.960 1.00 0.00 C ATOM 0 H ILE A 11 1.533 5.027 -6.409 1.00 0.00 H new ATOM 0 HA ILE A 11 0.739 7.683 -5.522 1.00 0.00 H new ATOM 0 HB ILE A 11 2.010 5.308 -4.104 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.320 4.949 -4.704 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.165 5.152 -2.970 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.635 6.566 -2.018 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.782 7.401 -3.093 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.102 7.974 -2.967 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.116 6.356 -3.822 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.918 7.495 -3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.075 7.290 -4.923 1.00 0.00 H new ATOM 133 N GLU A 12 2.923 8.833 -5.731 1.00 0.00 N ATOM 134 CA GLU A 12 4.190 9.548 -5.827 1.00 0.00 C ATOM 135 C GLU A 12 4.551 10.197 -4.494 1.00 0.00 C ATOM 136 O GLU A 12 3.919 11.165 -4.070 1.00 0.00 O ATOM 137 CB GLU A 12 4.117 10.614 -6.923 1.00 0.00 C ATOM 138 CG GLU A 12 4.356 10.068 -8.320 1.00 0.00 C ATOM 139 CD GLU A 12 4.894 11.117 -9.273 1.00 0.00 C ATOM 140 OE1 GLU A 12 5.759 11.913 -8.852 1.00 0.00 O ATOM 141 OE2 GLU A 12 4.450 11.142 -10.440 1.00 0.00 O ATOM 0 H GLU A 12 2.097 9.424 -5.820 1.00 0.00 H new ATOM 0 HA GLU A 12 4.967 8.827 -6.082 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.137 11.090 -6.891 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.854 11.389 -6.714 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.059 9.237 -8.266 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.422 9.669 -8.715 1.00 0.00 H new ATOM 148 N LYS A 13 5.572 9.657 -3.837 1.00 0.00 N ATOM 149 CA LYS A 13 6.019 10.182 -2.552 1.00 0.00 C ATOM 150 C LYS A 13 7.541 10.281 -2.505 1.00 0.00 C ATOM 151 O LYS A 13 8.219 10.026 -3.500 1.00 0.00 O ATOM 152 CB LYS A 13 5.520 9.291 -1.412 1.00 0.00 C ATOM 153 CG LYS A 13 6.268 7.974 -1.297 1.00 0.00 C ATOM 154 CD LYS A 13 6.135 7.377 0.094 1.00 0.00 C ATOM 155 CE LYS A 13 6.732 5.980 0.160 1.00 0.00 C ATOM 156 NZ LYS A 13 5.723 4.930 -0.149 1.00 0.00 N ATOM 0 H LYS A 13 6.106 8.856 -4.173 1.00 0.00 H new ATOM 0 HA LYS A 13 5.603 11.182 -2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.611 9.834 -0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.460 9.085 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.883 7.270 -2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.322 8.132 -1.527 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.634 8.022 0.817 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.083 7.338 0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.561 5.906 -0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.143 5.807 1.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.207 4.030 -0.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.085 4.811 0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.171 5.214 -0.983 1.00 0.00 H new ATOM 170 N GLN A 14 8.069 10.651 -1.343 1.00 0.00 N ATOM 171 CA GLN A 14 9.511 10.782 -1.168 1.00 0.00 C ATOM 172 C GLN A 14 10.078 9.587 -0.408 1.00 0.00 C ATOM 173 O GLN A 14 9.408 9.005 0.445 1.00 0.00 O ATOM 174 CB GLN A 14 9.839 12.077 -0.423 1.00 0.00 C ATOM 175 CG GLN A 14 9.883 13.302 -1.323 1.00 0.00 C ATOM 176 CD GLN A 14 10.779 14.396 -0.776 1.00 0.00 C ATOM 177 OE1 GLN A 14 11.911 14.571 -1.228 1.00 0.00 O ATOM 178 NE2 GLN A 14 10.275 15.140 0.202 1.00 0.00 N ATOM 0 H GLN A 14 7.521 10.865 -0.510 1.00 0.00 H new ATOM 0 HA GLN A 14 9.971 10.812 -2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.095 12.236 0.357 1.00 0.00 H new ATOM 0 HB3 GLN A 14 10.803 11.967 0.074 1.00 0.00 H new ATOM 0 HG2 GLN A 14 10.236 13.009 -2.312 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.873 13.693 -1.448 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.332 14.960 0.546 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.831 15.892 0.609 1.00 0.00 H new ATOM 187 N LYS A 15 11.317 9.225 -0.724 1.00 0.00 N ATOM 188 CA LYS A 15 11.976 8.100 -0.072 1.00 0.00 C ATOM 189 C LYS A 15 12.209 8.390 1.408 1.00 0.00 C ATOM 190 O LYS A 15 12.462 9.530 1.795 1.00 0.00 O ATOM 191 CB LYS A 15 13.309 7.795 -0.759 1.00 0.00 C ATOM 192 CG LYS A 15 13.166 7.413 -2.222 1.00 0.00 C ATOM 193 CD LYS A 15 14.448 7.673 -2.994 1.00 0.00 C ATOM 194 CE LYS A 15 14.404 7.040 -4.376 1.00 0.00 C ATOM 195 NZ LYS A 15 14.723 5.586 -4.331 1.00 0.00 N ATOM 0 H LYS A 15 11.885 9.695 -1.429 1.00 0.00 H new ATOM 0 HA LYS A 15 11.324 7.230 -0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.956 8.669 -0.682 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.805 6.983 -0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.901 6.359 -2.299 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.350 7.980 -2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 15 14.605 8.747 -3.090 1.00 0.00 H new ATOM 0 HD3 LYS A 15 15.296 7.275 -2.437 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.414 7.181 -4.809 1.00 0.00 H new ATOM 0 HE3 LYS A 15 15.113 7.547 -5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.682 5.192 -5.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.678 5.452 -3.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.031 5.097 -3.727 1.00 0.00 H new ATOM 209 N GLY A 16 12.123 7.349 2.231 1.00 0.00 N ATOM 210 CA GLY A 16 12.329 7.512 3.658 1.00 0.00 C ATOM 211 C GLY A 16 11.029 7.719 4.411 1.00 0.00 C ATOM 212 O GLY A 16 10.928 7.381 5.589 1.00 0.00 O ATOM 0 H GLY A 16 11.914 6.396 1.935 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.837 6.632 4.052 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.986 8.364 3.832 1.00 0.00 H new ATOM 216 N GLU A 17 10.034 8.277 3.729 1.00 0.00 N ATOM 217 CA GLU A 17 8.736 8.531 4.342 1.00 0.00 C ATOM 218 C GLU A 17 7.809 7.331 4.170 1.00 0.00 C ATOM 219 O GLU A 17 7.998 6.512 3.269 1.00 0.00 O ATOM 220 CB GLU A 17 8.093 9.778 3.732 1.00 0.00 C ATOM 221 CG GLU A 17 9.078 10.905 3.471 1.00 0.00 C ATOM 222 CD GLU A 17 9.662 11.476 4.749 1.00 0.00 C ATOM 223 OE1 GLU A 17 8.885 12.004 5.572 1.00 0.00 O ATOM 224 OE2 GLU A 17 10.896 11.396 4.926 1.00 0.00 O ATOM 0 H GLU A 17 10.102 8.562 2.752 1.00 0.00 H new ATOM 0 HA GLU A 17 8.893 8.697 5.408 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.609 9.505 2.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.311 10.138 4.401 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.886 10.537 2.839 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.577 11.700 2.918 1.00 0.00 H new ATOM 231 N ILE A 18 6.809 7.234 5.039 1.00 0.00 N ATOM 232 CA ILE A 18 5.852 6.135 4.983 1.00 0.00 C ATOM 233 C ILE A 18 4.699 6.458 4.039 1.00 0.00 C ATOM 234 O ILE A 18 4.526 7.604 3.622 1.00 0.00 O ATOM 235 CB ILE A 18 5.285 5.811 6.377 1.00 0.00 C ATOM 236 CG1 ILE A 18 4.714 7.074 7.025 1.00 0.00 C ATOM 237 CG2 ILE A 18 6.362 5.198 7.258 1.00 0.00 C ATOM 238 CD1 ILE A 18 3.621 6.795 8.033 1.00 0.00 C ATOM 0 H ILE A 18 6.640 7.903 5.790 1.00 0.00 H new ATOM 0 HA ILE A 18 6.392 5.265 4.609 1.00 0.00 H new ATOM 0 HB ILE A 18 4.479 5.086 6.265 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.521 7.617 7.517 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.320 7.726 6.246 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.945 4.975 8.240 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.726 4.278 6.801 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.188 5.901 7.366 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.263 7.736 8.452 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.796 6.280 7.542 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.015 6.168 8.833 1.00 0.00 H new ATOM 250 N LEU A 19 3.911 5.441 3.706 1.00 0.00 N ATOM 251 CA LEU A 19 2.772 5.617 2.813 1.00 0.00 C ATOM 252 C LEU A 19 1.648 6.379 3.507 1.00 0.00 C ATOM 253 O LEU A 19 0.585 6.601 2.928 1.00 0.00 O ATOM 254 CB LEU A 19 2.261 4.257 2.333 1.00 0.00 C ATOM 255 CG LEU A 19 1.264 4.285 1.174 1.00 0.00 C ATOM 256 CD1 LEU A 19 1.864 4.996 -0.029 1.00 0.00 C ATOM 257 CD2 LEU A 19 0.837 2.873 0.803 1.00 0.00 C ATOM 0 H LEU A 19 4.040 4.486 4.041 1.00 0.00 H new ATOM 0 HA LEU A 19 3.103 6.199 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.118 3.654 2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.793 3.749 3.176 1.00 0.00 H new ATOM 0 HG LEU A 19 0.381 4.838 1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.140 5.006 -0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.118 6.020 0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.764 4.472 -0.350 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.127 2.913 -0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.711 2.295 0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.366 2.398 1.663 1.00 0.00 H new ATOM 269 N GLY A 20 1.891 6.779 4.752 1.00 0.00 N ATOM 270 CA GLY A 20 0.891 7.513 5.504 1.00 0.00 C ATOM 271 C GLY A 20 -0.522 7.068 5.179 1.00 0.00 C ATOM 272 O GLY A 20 -1.373 7.885 4.830 1.00 0.00 O ATOM 0 H GLY A 20 2.763 6.607 5.253 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.074 7.381 6.570 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.991 8.578 5.293 1.00 0.00 H new ATOM 276 N VAL A 21 -0.771 5.767 5.293 1.00 0.00 N ATOM 277 CA VAL A 21 -2.090 5.214 5.009 1.00 0.00 C ATOM 278 C VAL A 21 -2.323 3.923 5.786 1.00 0.00 C ATOM 279 O VAL A 21 -1.427 3.087 5.906 1.00 0.00 O ATOM 280 CB VAL A 21 -2.269 4.935 3.505 1.00 0.00 C ATOM 281 CG1 VAL A 21 -1.678 3.582 3.138 1.00 0.00 C ATOM 282 CG2 VAL A 21 -3.740 5.004 3.123 1.00 0.00 C ATOM 0 H VAL A 21 -0.077 5.077 5.580 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.821 5.960 5.322 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.734 5.702 2.945 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.814 3.403 2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.614 3.573 3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.182 2.799 3.705 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.849 4.804 2.057 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.299 4.260 3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.128 5.998 3.348 1.00 0.00 H new ATOM 292 N VAL A 22 -3.533 3.765 6.311 1.00 0.00 N ATOM 293 CA VAL A 22 -3.886 2.575 7.076 1.00 0.00 C ATOM 294 C VAL A 22 -4.759 1.633 6.254 1.00 0.00 C ATOM 295 O VAL A 22 -5.569 2.074 5.438 1.00 0.00 O ATOM 296 CB VAL A 22 -4.627 2.941 8.375 1.00 0.00 C ATOM 297 CG1 VAL A 22 -4.843 1.704 9.234 1.00 0.00 C ATOM 298 CG2 VAL A 22 -3.859 4.006 9.144 1.00 0.00 C ATOM 0 H VAL A 22 -4.286 4.447 6.221 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.952 2.073 7.329 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.604 3.347 8.113 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.368 1.983 10.148 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.437 0.977 8.681 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.878 1.265 9.489 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.397 4.253 10.059 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.868 3.629 9.396 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.761 4.900 8.528 1.00 0.00 H new ATOM 308 N ILE A 23 -4.589 0.334 6.475 1.00 0.00 N ATOM 309 CA ILE A 23 -5.363 -0.671 5.757 1.00 0.00 C ATOM 310 C ILE A 23 -5.975 -1.685 6.717 1.00 0.00 C ATOM 311 O ILE A 23 -5.429 -1.949 7.789 1.00 0.00 O ATOM 312 CB ILE A 23 -4.497 -1.416 4.724 1.00 0.00 C ATOM 313 CG1 ILE A 23 -3.348 -2.146 5.422 1.00 0.00 C ATOM 314 CG2 ILE A 23 -3.961 -0.445 3.683 1.00 0.00 C ATOM 315 CD1 ILE A 23 -2.908 -3.404 4.706 1.00 0.00 C ATOM 0 H ILE A 23 -3.922 -0.047 7.146 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.161 -0.141 5.236 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.117 -2.155 4.217 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.497 -1.470 5.508 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.654 -2.403 6.436 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.351 -0.987 2.960 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.794 0.033 3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.353 0.315 4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.091 -3.869 5.257 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.745 -4.099 4.644 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.571 -3.151 3.701 1.00 0.00 H new ATOM 327 N VAL A 24 -7.112 -2.252 6.326 1.00 0.00 N ATOM 328 CA VAL A 24 -7.797 -3.240 7.150 1.00 0.00 C ATOM 329 C VAL A 24 -8.418 -4.336 6.292 1.00 0.00 C ATOM 330 O VAL A 24 -8.391 -4.266 5.064 1.00 0.00 O ATOM 331 CB VAL A 24 -8.898 -2.588 8.008 1.00 0.00 C ATOM 332 CG1 VAL A 24 -8.286 -1.835 9.180 1.00 0.00 C ATOM 333 CG2 VAL A 24 -9.757 -1.664 7.159 1.00 0.00 C ATOM 0 H VAL A 24 -7.578 -2.044 5.443 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.047 -3.679 7.807 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.538 -3.375 8.408 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -9.079 -1.381 9.775 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.718 -2.528 9.801 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.622 -1.056 8.805 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.530 -1.212 7.781 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.133 -0.881 6.729 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.225 -2.236 6.358 1.00 0.00 H new ATOM 343 N GLU A 25 -8.979 -5.347 6.948 1.00 0.00 N ATOM 344 CA GLU A 25 -9.608 -6.459 6.244 1.00 0.00 C ATOM 345 C GLU A 25 -10.719 -5.962 5.325 1.00 0.00 C ATOM 346 O GLU A 25 -11.546 -5.140 5.721 1.00 0.00 O ATOM 347 CB GLU A 25 -10.172 -7.471 7.244 1.00 0.00 C ATOM 348 CG GLU A 25 -9.109 -8.338 7.897 1.00 0.00 C ATOM 349 CD GLU A 25 -9.686 -9.588 8.534 1.00 0.00 C ATOM 350 OE1 GLU A 25 -10.816 -9.518 9.061 1.00 0.00 O ATOM 351 OE2 GLU A 25 -9.007 -10.636 8.505 1.00 0.00 O ATOM 0 H GLU A 25 -9.011 -5.419 7.965 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.847 -6.947 5.635 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.720 -6.936 8.020 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -10.889 -8.113 6.733 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.369 -8.624 7.149 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.587 -7.756 8.656 1.00 0.00 H new ATOM 358 N SER A 26 -10.732 -6.465 4.095 1.00 0.00 N ATOM 359 CA SER A 26 -11.738 -6.070 3.117 1.00 0.00 C ATOM 360 C SER A 26 -13.066 -6.770 3.390 1.00 0.00 C ATOM 361 O SER A 26 -13.688 -7.322 2.484 1.00 0.00 O ATOM 362 CB SER A 26 -11.259 -6.395 1.701 1.00 0.00 C ATOM 363 OG SER A 26 -10.543 -5.307 1.142 1.00 0.00 O ATOM 0 H SER A 26 -10.056 -7.148 3.752 1.00 0.00 H new ATOM 0 HA SER A 26 -11.890 -4.994 3.203 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.623 -7.280 1.723 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.115 -6.634 1.070 1.00 0.00 H new ATOM 0 HG SER A 26 -10.112 -5.592 0.310 1.00 0.00 H new ATOM 437 N LEU A 32 -12.854 -10.164 -4.146 1.00 0.00 N ATOM 438 CA LEU A 32 -11.490 -10.476 -3.732 1.00 0.00 C ATOM 439 C LEU A 32 -11.131 -9.741 -2.445 1.00 0.00 C ATOM 440 O LEU A 32 -10.702 -8.587 -2.459 1.00 0.00 O ATOM 441 CB LEU A 32 -10.503 -10.103 -4.839 1.00 0.00 C ATOM 442 CG LEU A 32 -10.454 -11.046 -6.041 1.00 0.00 C ATOM 443 CD1 LEU A 32 -9.961 -12.422 -5.620 1.00 0.00 C ATOM 444 CD2 LEU A 32 -11.823 -11.146 -6.697 1.00 0.00 C ATOM 0 HA LEU A 32 -11.428 -11.548 -3.545 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.750 -9.103 -5.197 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.505 -10.048 -4.405 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.753 -10.638 -6.770 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.933 -13.080 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.960 -12.336 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.636 -12.837 -4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.769 -11.821 -7.551 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.545 -11.530 -5.976 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.138 -10.159 -7.035 1.00 0.00 H new ATOM 456 N PRO A 33 -11.307 -10.424 -1.304 1.00 0.00 N ATOM 457 CA PRO A 33 -11.005 -9.856 0.013 1.00 0.00 C ATOM 458 C PRO A 33 -9.507 -9.677 0.237 1.00 0.00 C ATOM 459 O PRO A 33 -8.844 -10.548 0.801 1.00 0.00 O ATOM 460 CB PRO A 33 -11.571 -10.895 0.985 1.00 0.00 C ATOM 461 CG PRO A 33 -11.558 -12.174 0.222 1.00 0.00 C ATOM 462 CD PRO A 33 -11.815 -11.803 -1.212 1.00 0.00 C ATOM 0 HA PRO A 33 -11.432 -8.860 0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.963 -10.966 1.887 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -12.581 -10.633 1.301 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.599 -12.682 0.328 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.323 -12.857 0.592 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.294 -12.470 -1.899 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.876 -11.858 -1.457 1.00 0.00 H new ATOM 470 N THR A 34 -8.978 -8.541 -0.208 1.00 0.00 N ATOM 471 CA THR A 34 -7.559 -8.248 -0.057 1.00 0.00 C ATOM 472 C THR A 34 -7.316 -7.290 1.103 1.00 0.00 C ATOM 473 O THR A 34 -6.868 -7.697 2.175 1.00 0.00 O ATOM 474 CB THR A 34 -6.971 -7.639 -1.343 1.00 0.00 C ATOM 475 OG1 THR A 34 -7.597 -6.381 -1.620 1.00 0.00 O ATOM 476 CG2 THR A 34 -7.163 -8.578 -2.524 1.00 0.00 C ATOM 0 H THR A 34 -9.512 -7.809 -0.676 1.00 0.00 H new ATOM 0 HA THR A 34 -7.061 -9.196 0.148 1.00 0.00 H new ATOM 0 HB THR A 34 -5.902 -7.487 -1.191 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.929 -5.752 -1.965 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.740 -8.126 -3.421 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.660 -9.524 -2.322 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.227 -8.758 -2.676 1.00 0.00 H new ATOM 484 N VAL A 35 -7.615 -6.014 0.883 1.00 0.00 N ATOM 485 CA VAL A 35 -7.431 -4.996 1.912 1.00 0.00 C ATOM 486 C VAL A 35 -7.939 -3.639 1.439 1.00 0.00 C ATOM 487 O VAL A 35 -7.820 -3.296 0.262 1.00 0.00 O ATOM 488 CB VAL A 35 -5.950 -4.867 2.314 1.00 0.00 C ATOM 489 CG1 VAL A 35 -5.623 -5.811 3.461 1.00 0.00 C ATOM 490 CG2 VAL A 35 -5.048 -5.135 1.118 1.00 0.00 C ATOM 0 H VAL A 35 -7.986 -5.660 0.001 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.009 -5.314 2.780 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.772 -3.847 2.653 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.572 -5.705 3.731 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.245 -5.567 4.322 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.817 -6.838 3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.005 -5.040 1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.227 -6.144 0.746 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.265 -4.414 0.330 1.00 0.00 H new ATOM 500 N ILE A 36 -8.504 -2.870 2.364 1.00 0.00 N ATOM 501 CA ILE A 36 -9.028 -1.549 2.042 1.00 0.00 C ATOM 502 C ILE A 36 -8.498 -0.496 3.009 1.00 0.00 C ATOM 503 O ILE A 36 -8.131 -0.809 4.142 1.00 0.00 O ATOM 504 CB ILE A 36 -10.568 -1.530 2.075 1.00 0.00 C ATOM 505 CG1 ILE A 36 -11.080 -2.195 3.354 1.00 0.00 C ATOM 506 CG2 ILE A 36 -11.132 -2.228 0.846 1.00 0.00 C ATOM 507 CD1 ILE A 36 -12.574 -2.060 3.548 1.00 0.00 C ATOM 0 H ILE A 36 -8.610 -3.139 3.342 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.691 -1.314 1.032 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.905 -0.493 2.067 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.818 -3.253 3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.569 -1.757 4.211 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.221 -2.207 0.883 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.790 -1.715 -0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.790 -3.263 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.867 -2.555 4.474 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.840 -1.004 3.601 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -13.093 -2.524 2.709 1.00 0.00 H new ATOM 519 N ILE A 37 -8.462 0.752 2.555 1.00 0.00 N ATOM 520 CA ILE A 37 -7.979 1.851 3.382 1.00 0.00 C ATOM 521 C ILE A 37 -8.938 2.135 4.534 1.00 0.00 C ATOM 522 O ILE A 37 -10.108 2.450 4.318 1.00 0.00 O ATOM 523 CB ILE A 37 -7.793 3.138 2.556 1.00 0.00 C ATOM 524 CG1 ILE A 37 -7.090 2.823 1.234 1.00 0.00 C ATOM 525 CG2 ILE A 37 -7.003 4.167 3.350 1.00 0.00 C ATOM 526 CD1 ILE A 37 -8.043 2.493 0.106 1.00 0.00 C ATOM 0 H ILE A 37 -8.761 1.027 1.620 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.013 1.543 3.783 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.775 3.555 2.334 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.479 3.678 0.944 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.412 1.983 1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -6.880 5.071 2.753 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.539 4.408 4.268 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.023 3.760 3.599 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.475 2.281 -0.800 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.637 1.619 0.375 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.705 3.341 -0.071 1.00 0.00 H new ATOM 538 N ALA A 38 -8.433 2.024 5.758 1.00 0.00 N ATOM 539 CA ALA A 38 -9.243 2.272 6.944 1.00 0.00 C ATOM 540 C ALA A 38 -9.107 3.718 7.409 1.00 0.00 C ATOM 541 O ALA A 38 -9.976 4.239 8.107 1.00 0.00 O ATOM 542 CB ALA A 38 -8.849 1.317 8.061 1.00 0.00 C ATOM 0 H ALA A 38 -7.466 1.764 5.954 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.287 2.098 6.684 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.462 1.513 8.941 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.004 0.289 7.733 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.798 1.463 8.311 1.00 0.00 H new ATOM 548 N ASN A 39 -8.012 4.360 7.016 1.00 0.00 N ATOM 549 CA ASN A 39 -7.762 5.747 7.394 1.00 0.00 C ATOM 550 C ASN A 39 -6.526 6.290 6.684 1.00 0.00 C ATOM 551 O ASN A 39 -5.657 5.529 6.261 1.00 0.00 O ATOM 552 CB ASN A 39 -7.585 5.860 8.910 1.00 0.00 C ATOM 553 CG ASN A 39 -7.980 7.226 9.437 1.00 0.00 C ATOM 554 OD1 ASN A 39 -7.184 8.165 9.417 1.00 0.00 O ATOM 555 ND2 ASN A 39 -9.214 7.343 9.913 1.00 0.00 N ATOM 0 H ASN A 39 -7.284 3.943 6.436 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.624 6.342 7.090 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.187 5.096 9.401 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.545 5.661 9.168 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.536 8.238 10.282 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.840 6.538 9.910 1.00 0.00 H new ATOM 562 N MET A 40 -6.455 7.611 6.559 1.00 0.00 N ATOM 563 CA MET A 40 -5.324 8.256 5.903 1.00 0.00 C ATOM 564 C MET A 40 -4.658 9.265 6.833 1.00 0.00 C ATOM 565 O MET A 40 -5.325 9.915 7.637 1.00 0.00 O ATOM 566 CB MET A 40 -5.781 8.952 4.619 1.00 0.00 C ATOM 567 CG MET A 40 -6.032 7.995 3.465 1.00 0.00 C ATOM 568 SD MET A 40 -6.301 8.850 1.900 1.00 0.00 S ATOM 569 CE MET A 40 -7.863 8.137 1.390 1.00 0.00 C ATOM 0 H MET A 40 -7.167 8.255 6.903 1.00 0.00 H new ATOM 0 HA MET A 40 -4.595 7.486 5.651 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.695 9.509 4.823 1.00 0.00 H new ATOM 0 HB3 MET A 40 -5.025 9.678 4.320 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.181 7.321 3.365 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.902 7.378 3.692 1.00 0.00 H new ATOM 0 HE1 MET A 40 -7.993 8.276 0.317 1.00 0.00 H new ATOM 0 HE2 MET A 40 -7.869 7.072 1.621 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.678 8.628 1.921 1.00 0.00 H new ATOM 579 N MET A 41 -3.340 9.391 6.717 1.00 0.00 N ATOM 580 CA MET A 41 -2.586 10.322 7.548 1.00 0.00 C ATOM 581 C MET A 41 -2.861 11.764 7.135 1.00 0.00 C ATOM 582 O MET A 41 -3.160 12.042 5.974 1.00 0.00 O ATOM 583 CB MET A 41 -1.087 10.028 7.449 1.00 0.00 C ATOM 584 CG MET A 41 -0.259 10.731 8.512 1.00 0.00 C ATOM 585 SD MET A 41 -0.215 9.826 10.070 1.00 0.00 S ATOM 586 CE MET A 41 0.473 8.261 9.533 1.00 0.00 C ATOM 0 H MET A 41 -2.773 8.860 6.056 1.00 0.00 H new ATOM 0 HA MET A 41 -2.908 10.191 8.581 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.930 8.952 7.530 1.00 0.00 H new ATOM 0 HB3 MET A 41 -0.730 10.329 6.464 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.759 10.864 8.145 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.668 11.726 8.686 1.00 0.00 H new ATOM 0 HE1 MET A 41 1.115 7.858 10.316 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.335 7.559 9.329 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.059 8.413 8.626 1.00 0.00 H new ATOM 596 N HIS A 42 -2.759 12.679 8.094 1.00 0.00 N ATOM 597 CA HIS A 42 -2.997 14.094 7.830 1.00 0.00 C ATOM 598 C HIS A 42 -1.764 14.746 7.212 1.00 0.00 C ATOM 599 O HIS A 42 -1.044 15.489 7.877 1.00 0.00 O ATOM 600 CB HIS A 42 -3.379 14.818 9.121 1.00 0.00 C ATOM 601 CG HIS A 42 -4.749 14.473 9.619 1.00 0.00 C ATOM 602 ND1 HIS A 42 -5.899 15.034 9.107 1.00 0.00 N ATOM 603 CD2 HIS A 42 -5.148 13.616 10.588 1.00 0.00 C ATOM 604 CE1 HIS A 42 -6.948 14.538 9.741 1.00 0.00 C ATOM 605 NE2 HIS A 42 -6.519 13.675 10.644 1.00 0.00 N ATOM 0 H HIS A 42 -2.513 12.466 9.061 1.00 0.00 H new ATOM 0 HA HIS A 42 -3.821 14.173 7.121 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -2.649 14.576 9.893 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -3.322 15.894 8.955 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -4.508 13.001 11.202 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -7.980 14.795 9.553 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -7.110 13.139 11.280 1.00 0.00 H new ATOM 614 N GLY A 43 -1.526 14.461 5.935 1.00 0.00 N ATOM 615 CA GLY A 43 -0.379 15.027 5.250 1.00 0.00 C ATOM 616 C GLY A 43 0.528 13.964 4.663 1.00 0.00 C ATOM 617 O GLY A 43 1.713 14.205 4.437 1.00 0.00 O ATOM 0 H GLY A 43 -2.107 13.848 5.363 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.724 15.686 4.453 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.190 15.641 5.948 1.00 0.00 H new ATOM 621 N GLY A 44 -0.030 12.783 4.415 1.00 0.00 N ATOM 622 CA GLY A 44 0.752 11.696 3.854 1.00 0.00 C ATOM 623 C GLY A 44 0.661 11.637 2.343 1.00 0.00 C ATOM 624 O GLY A 44 -0.065 12.406 1.712 1.00 0.00 O ATOM 0 H GLY A 44 -1.009 12.559 4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.795 11.813 4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.407 10.751 4.273 1.00 0.00 H new ATOM 628 N PRO A 45 1.414 10.706 1.737 1.00 0.00 N ATOM 629 CA PRO A 45 1.433 10.529 0.282 1.00 0.00 C ATOM 630 C PRO A 45 0.123 9.957 -0.250 1.00 0.00 C ATOM 631 O PRO A 45 -0.311 10.295 -1.350 1.00 0.00 O ATOM 632 CB PRO A 45 2.578 9.537 0.061 1.00 0.00 C ATOM 633 CG PRO A 45 2.679 8.783 1.342 1.00 0.00 C ATOM 634 CD PRO A 45 2.303 9.756 2.426 1.00 0.00 C ATOM 0 HA PRO A 45 1.563 11.476 -0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.368 8.870 -0.775 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.510 10.053 -0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 45 2.011 7.922 1.342 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.689 8.403 1.492 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.797 9.260 3.254 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.179 10.254 2.841 1.00 0.00 H new ATOM 642 N ALA A 46 -0.501 9.088 0.539 1.00 0.00 N ATOM 643 CA ALA A 46 -1.763 8.471 0.148 1.00 0.00 C ATOM 644 C ALA A 46 -2.902 9.484 0.183 1.00 0.00 C ATOM 645 O ALA A 46 -3.783 9.469 -0.677 1.00 0.00 O ATOM 646 CB ALA A 46 -2.075 7.290 1.054 1.00 0.00 C ATOM 0 H ALA A 46 -0.153 8.796 1.452 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.663 8.112 -0.876 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.020 6.839 0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.278 6.551 0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.151 7.633 2.086 1.00 0.00 H new ATOM 652 N GLU A 47 -2.879 10.360 1.182 1.00 0.00 N ATOM 653 CA GLU A 47 -3.913 11.378 1.328 1.00 0.00 C ATOM 654 C GLU A 47 -3.752 12.472 0.276 1.00 0.00 C ATOM 655 O GLU A 47 -4.734 13.045 -0.195 1.00 0.00 O ATOM 656 CB GLU A 47 -3.861 11.992 2.729 1.00 0.00 C ATOM 657 CG GLU A 47 -4.733 13.227 2.885 1.00 0.00 C ATOM 658 CD GLU A 47 -6.152 12.891 3.300 1.00 0.00 C ATOM 659 OE1 GLU A 47 -6.887 12.303 2.479 1.00 0.00 O ATOM 660 OE2 GLU A 47 -6.527 13.216 4.446 1.00 0.00 O ATOM 0 H GLU A 47 -2.157 10.386 1.902 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.881 10.899 1.184 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.173 11.243 3.457 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.829 12.254 2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.289 13.889 3.628 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.754 13.774 1.942 1.00 0.00 H new ATOM 667 N LYS A 48 -2.506 12.756 -0.088 1.00 0.00 N ATOM 668 CA LYS A 48 -2.214 13.779 -1.085 1.00 0.00 C ATOM 669 C LYS A 48 -2.345 13.217 -2.497 1.00 0.00 C ATOM 670 O LYS A 48 -2.748 13.922 -3.421 1.00 0.00 O ATOM 671 CB LYS A 48 -0.805 14.337 -0.875 1.00 0.00 C ATOM 672 CG LYS A 48 -0.749 15.493 0.109 1.00 0.00 C ATOM 673 CD LYS A 48 0.681 15.946 0.355 1.00 0.00 C ATOM 674 CE LYS A 48 1.376 15.066 1.382 1.00 0.00 C ATOM 675 NZ LYS A 48 2.541 15.753 2.004 1.00 0.00 N ATOM 0 H LYS A 48 -1.682 12.292 0.293 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.939 14.584 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.156 13.537 -0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.408 14.668 -1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.335 16.328 -0.275 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.204 15.191 1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.237 15.922 -0.582 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.682 16.980 0.700 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.665 14.783 2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.710 14.145 0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.600 15.494 3.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.414 15.463 1.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.423 16.783 1.918 1.00 0.00 H new ATOM 689 N SER A 49 -2.003 11.942 -2.655 1.00 0.00 N ATOM 690 CA SER A 49 -2.080 11.286 -3.955 1.00 0.00 C ATOM 691 C SER A 49 -3.487 11.393 -4.536 1.00 0.00 C ATOM 692 O SER A 49 -3.663 11.505 -5.748 1.00 0.00 O ATOM 693 CB SER A 49 -1.678 9.815 -3.832 1.00 0.00 C ATOM 694 OG SER A 49 -2.295 9.210 -2.709 1.00 0.00 O ATOM 0 H SER A 49 -1.670 11.343 -1.899 1.00 0.00 H new ATOM 0 HA SER A 49 -1.388 11.790 -4.630 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.961 9.280 -4.739 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.595 9.737 -3.742 1.00 0.00 H new ATOM 0 HG SER A 49 -3.007 9.794 -2.373 1.00 0.00 H new ATOM 700 N GLY A 50 -4.486 11.359 -3.659 1.00 0.00 N ATOM 701 CA GLY A 50 -5.865 11.454 -4.102 1.00 0.00 C ATOM 702 C GLY A 50 -6.244 10.340 -5.058 1.00 0.00 C ATOM 703 O GLY A 50 -7.275 10.411 -5.728 1.00 0.00 O ATOM 0 H GLY A 50 -4.365 11.267 -2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.525 11.425 -3.235 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.021 12.416 -4.590 1.00 0.00 H new ATOM 707 N LYS A 51 -5.409 9.309 -5.124 1.00 0.00 N ATOM 708 CA LYS A 51 -5.661 8.175 -6.005 1.00 0.00 C ATOM 709 C LYS A 51 -6.624 7.186 -5.357 1.00 0.00 C ATOM 710 O LYS A 51 -7.445 6.568 -6.036 1.00 0.00 O ATOM 711 CB LYS A 51 -4.347 7.472 -6.353 1.00 0.00 C ATOM 712 CG LYS A 51 -3.269 8.413 -6.862 1.00 0.00 C ATOM 713 CD LYS A 51 -3.325 8.560 -8.373 1.00 0.00 C ATOM 714 CE LYS A 51 -4.221 9.716 -8.788 1.00 0.00 C ATOM 715 NZ LYS A 51 -4.729 9.554 -10.179 1.00 0.00 N ATOM 0 H LYS A 51 -4.551 9.235 -4.577 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.118 8.552 -6.920 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.977 6.954 -5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.541 6.712 -7.110 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.389 9.391 -6.396 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.289 8.038 -6.568 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.319 8.720 -8.761 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.694 7.635 -8.816 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.063 9.787 -8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.666 10.651 -8.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.336 10.363 -10.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.926 9.511 -10.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -5.280 8.675 -10.247 1.00 0.00 H new ATOM 729 N LEU A 52 -6.518 7.041 -4.041 1.00 0.00 N ATOM 730 CA LEU A 52 -7.381 6.127 -3.300 1.00 0.00 C ATOM 731 C LEU A 52 -8.402 6.897 -2.468 1.00 0.00 C ATOM 732 O LEU A 52 -8.393 8.126 -2.438 1.00 0.00 O ATOM 733 CB LEU A 52 -6.542 5.225 -2.393 1.00 0.00 C ATOM 734 CG LEU A 52 -5.354 5.890 -1.698 1.00 0.00 C ATOM 735 CD1 LEU A 52 -4.236 6.159 -2.692 1.00 0.00 C ATOM 736 CD2 LEU A 52 -5.788 7.181 -1.019 1.00 0.00 C ATOM 0 H LEU A 52 -5.843 7.544 -3.465 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.918 5.509 -4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.195 4.804 -1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.169 4.391 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.977 5.210 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.399 6.633 -2.179 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.906 5.218 -3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.600 6.820 -3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.930 7.641 -0.529 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -6.191 7.867 -1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.555 6.961 -0.276 1.00 0.00 H new ATOM 748 N ASN A 53 -9.280 6.163 -1.791 1.00 0.00 N ATOM 749 CA ASN A 53 -10.306 6.776 -0.956 1.00 0.00 C ATOM 750 C ASN A 53 -10.762 5.817 0.138 1.00 0.00 C ATOM 751 O ASN A 53 -10.824 4.605 -0.071 1.00 0.00 O ATOM 752 CB ASN A 53 -11.503 7.199 -1.811 1.00 0.00 C ATOM 753 CG ASN A 53 -11.102 7.562 -3.228 1.00 0.00 C ATOM 754 OD1 ASN A 53 -10.535 6.601 -3.947 1.00 0.00 O flip ATOM 755 ND2 ASN A 53 -11.299 8.694 -3.669 1.00 0.00 N flip ATOM 0 H ASN A 53 -9.301 5.143 -1.805 1.00 0.00 H new ATOM 0 HA ASN A 53 -9.875 7.659 -0.484 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.231 6.388 -1.839 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -11.995 8.053 -1.345 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -11.738 9.401 -3.080 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -11.023 8.925 -4.623 1.00 0.00 H new ATOM 762 N ILE A 54 -11.082 6.367 1.305 1.00 0.00 N ATOM 763 CA ILE A 54 -11.534 5.560 2.431 1.00 0.00 C ATOM 764 C ILE A 54 -12.594 4.554 1.996 1.00 0.00 C ATOM 765 O ILE A 54 -13.740 4.917 1.733 1.00 0.00 O ATOM 766 CB ILE A 54 -12.109 6.439 3.558 1.00 0.00 C ATOM 767 CG1 ILE A 54 -11.072 7.468 4.011 1.00 0.00 C ATOM 768 CG2 ILE A 54 -12.552 5.575 4.730 1.00 0.00 C ATOM 769 CD1 ILE A 54 -9.847 6.852 4.649 1.00 0.00 C ATOM 0 H ILE A 54 -11.036 7.368 1.495 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.662 5.025 2.807 1.00 0.00 H new ATOM 0 HB ILE A 54 -12.979 6.972 3.175 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.763 8.063 3.152 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.537 8.151 4.722 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -12.956 6.210 5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -13.320 4.877 4.397 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.698 5.018 5.115 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -9.155 7.641 4.945 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -10.143 6.280 5.528 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -9.358 6.191 3.934 1.00 0.00 H new ATOM 781 N GLY A 55 -12.203 3.285 1.924 1.00 0.00 N ATOM 782 CA GLY A 55 -13.132 2.244 1.522 1.00 0.00 C ATOM 783 C GLY A 55 -12.621 1.434 0.348 1.00 0.00 C ATOM 784 O GLY A 55 -12.961 0.259 0.201 1.00 0.00 O ATOM 0 H GLY A 55 -11.260 2.959 2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.315 1.579 2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.088 2.696 1.259 1.00 0.00 H new ATOM 788 N ASP A 56 -11.804 2.061 -0.491 1.00 0.00 N ATOM 789 CA ASP A 56 -11.246 1.390 -1.660 1.00 0.00 C ATOM 790 C ASP A 56 -10.365 0.216 -1.243 1.00 0.00 C ATOM 791 O ASP A 56 -9.761 0.231 -0.171 1.00 0.00 O ATOM 792 CB ASP A 56 -10.437 2.377 -2.503 1.00 0.00 C ATOM 793 CG ASP A 56 -11.277 3.054 -3.567 1.00 0.00 C ATOM 794 OD1 ASP A 56 -12.081 3.941 -3.212 1.00 0.00 O ATOM 795 OD2 ASP A 56 -11.132 2.697 -4.755 1.00 0.00 O ATOM 0 H ASP A 56 -11.513 3.033 -0.384 1.00 0.00 H new ATOM 0 HA ASP A 56 -12.073 1.006 -2.258 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.001 3.135 -1.852 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.609 1.851 -2.978 1.00 0.00 H new ATOM 800 N GLN A 57 -10.299 -0.800 -2.098 1.00 0.00 N ATOM 801 CA GLN A 57 -9.493 -1.982 -1.817 1.00 0.00 C ATOM 802 C GLN A 57 -8.312 -2.077 -2.777 1.00 0.00 C ATOM 803 O GLN A 57 -8.352 -1.532 -3.881 1.00 0.00 O ATOM 804 CB GLN A 57 -10.351 -3.245 -1.918 1.00 0.00 C ATOM 805 CG GLN A 57 -10.355 -3.868 -3.304 1.00 0.00 C ATOM 806 CD GLN A 57 -11.504 -4.837 -3.505 1.00 0.00 C ATOM 807 OE1 GLN A 57 -11.197 -6.128 -3.506 1.00 0.00 O flip ATOM 808 NE2 GLN A 57 -12.656 -4.429 -3.659 1.00 0.00 N flip ATOM 0 H GLN A 57 -10.793 -0.828 -2.990 1.00 0.00 H new ATOM 0 HA GLN A 57 -9.106 -1.894 -0.802 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -9.987 -3.980 -1.200 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -11.375 -3.002 -1.635 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.415 -3.078 -4.053 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -9.412 -4.390 -3.466 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -12.848 -3.427 -3.651 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -13.418 -5.093 -3.794 1.00 0.00 H new ATOM 817 N ILE A 58 -7.263 -2.772 -2.350 1.00 0.00 N ATOM 818 CA ILE A 58 -6.072 -2.939 -3.173 1.00 0.00 C ATOM 819 C ILE A 58 -5.971 -4.361 -3.714 1.00 0.00 C ATOM 820 O ILE A 58 -5.762 -5.310 -2.958 1.00 0.00 O ATOM 821 CB ILE A 58 -4.791 -2.611 -2.382 1.00 0.00 C ATOM 822 CG1 ILE A 58 -4.975 -1.318 -1.584 1.00 0.00 C ATOM 823 CG2 ILE A 58 -3.602 -2.494 -3.324 1.00 0.00 C ATOM 824 CD1 ILE A 58 -3.771 -0.947 -0.748 1.00 0.00 C ATOM 0 H ILE A 58 -7.214 -3.228 -1.439 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.165 -2.242 -4.006 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.596 -3.423 -1.682 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -5.193 -0.503 -2.274 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.842 -1.424 -0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.705 -2.262 -2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.462 -3.437 -3.852 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.787 -1.699 -4.046 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -3.973 -0.021 -0.210 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.565 -1.744 -0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.906 -0.809 -1.397 1.00 0.00 H new ATOM 836 N MET A 59 -6.121 -4.501 -5.027 1.00 0.00 N ATOM 837 CA MET A 59 -6.044 -5.808 -5.670 1.00 0.00 C ATOM 838 C MET A 59 -4.634 -6.381 -5.568 1.00 0.00 C ATOM 839 O MET A 59 -4.454 -7.558 -5.256 1.00 0.00 O ATOM 840 CB MET A 59 -6.460 -5.703 -7.138 1.00 0.00 C ATOM 841 CG MET A 59 -7.954 -5.873 -7.361 1.00 0.00 C ATOM 842 SD MET A 59 -8.412 -7.580 -7.720 1.00 0.00 S ATOM 843 CE MET A 59 -7.865 -8.399 -6.223 1.00 0.00 C ATOM 0 H MET A 59 -6.296 -3.726 -5.666 1.00 0.00 H new ATOM 0 HA MET A 59 -6.729 -6.481 -5.154 1.00 0.00 H new ATOM 0 HB2 MET A 59 -6.151 -4.732 -7.526 1.00 0.00 H new ATOM 0 HB3 MET A 59 -5.927 -6.460 -7.713 1.00 0.00 H new ATOM 0 HG2 MET A 59 -8.491 -5.536 -6.474 1.00 0.00 H new ATOM 0 HG3 MET A 59 -8.269 -5.235 -8.186 1.00 0.00 H new ATOM 0 HE1 MET A 59 -8.128 -9.456 -6.270 1.00 0.00 H new ATOM 0 HE2 MET A 59 -6.784 -8.298 -6.127 1.00 0.00 H new ATOM 0 HE3 MET A 59 -8.350 -7.942 -5.360 1.00 0.00 H new ATOM 853 N SER A 60 -3.638 -5.542 -5.833 1.00 0.00 N ATOM 854 CA SER A 60 -2.245 -5.968 -5.775 1.00 0.00 C ATOM 855 C SER A 60 -1.326 -4.782 -5.499 1.00 0.00 C ATOM 856 O SER A 60 -1.738 -3.626 -5.602 1.00 0.00 O ATOM 857 CB SER A 60 -1.841 -6.646 -7.086 1.00 0.00 C ATOM 858 OG SER A 60 -2.175 -5.838 -8.201 1.00 0.00 O ATOM 0 H SER A 60 -3.770 -4.564 -6.090 1.00 0.00 H new ATOM 0 HA SER A 60 -2.143 -6.683 -4.959 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.769 -6.842 -7.083 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.341 -7.611 -7.169 1.00 0.00 H new ATOM 0 HG SER A 60 -1.905 -6.292 -9.027 1.00 0.00 H new ATOM 864 N ILE A 61 -0.078 -5.077 -5.149 1.00 0.00 N ATOM 865 CA ILE A 61 0.900 -4.036 -4.859 1.00 0.00 C ATOM 866 C ILE A 61 2.158 -4.214 -5.702 1.00 0.00 C ATOM 867 O ILE A 61 2.985 -5.081 -5.426 1.00 0.00 O ATOM 868 CB ILE A 61 1.291 -4.030 -3.369 1.00 0.00 C ATOM 869 CG1 ILE A 61 0.125 -3.525 -2.516 1.00 0.00 C ATOM 870 CG2 ILE A 61 2.527 -3.170 -3.149 1.00 0.00 C ATOM 871 CD1 ILE A 61 0.255 -3.874 -1.049 1.00 0.00 C ATOM 0 H ILE A 61 0.279 -6.028 -5.060 1.00 0.00 H new ATOM 0 HA ILE A 61 0.431 -3.084 -5.107 1.00 0.00 H new ATOM 0 HB ILE A 61 1.524 -5.051 -3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.052 -2.442 -2.619 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.805 -3.945 -2.900 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.791 -3.176 -2.091 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.357 -3.570 -3.732 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.320 -2.148 -3.466 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.606 -3.485 -0.505 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.297 -4.957 -0.935 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.167 -3.431 -0.649 1.00 0.00 H new ATOM 883 N ASN A 62 2.295 -3.384 -6.731 1.00 0.00 N ATOM 884 CA ASN A 62 3.454 -3.449 -7.615 1.00 0.00 C ATOM 885 C ASN A 62 3.512 -4.791 -8.339 1.00 0.00 C ATOM 886 O ASN A 62 4.591 -5.291 -8.654 1.00 0.00 O ATOM 887 CB ASN A 62 4.742 -3.229 -6.819 1.00 0.00 C ATOM 888 CG ASN A 62 5.037 -1.759 -6.591 1.00 0.00 C ATOM 889 OD1 ASN A 62 4.422 -0.888 -7.207 1.00 0.00 O ATOM 890 ND2 ASN A 62 5.983 -1.477 -5.703 1.00 0.00 N ATOM 0 H ASN A 62 1.619 -2.659 -6.973 1.00 0.00 H new ATOM 0 HA ASN A 62 3.356 -2.659 -8.360 1.00 0.00 H new ATOM 0 HB2 ASN A 62 4.662 -3.734 -5.856 1.00 0.00 H new ATOM 0 HB3 ASN A 62 5.577 -3.686 -7.350 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.226 -0.506 -5.508 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.467 -2.232 -5.216 1.00 0.00 H new ATOM 897 N GLY A 63 2.343 -5.369 -8.599 1.00 0.00 N ATOM 898 CA GLY A 63 2.283 -6.647 -9.283 1.00 0.00 C ATOM 899 C GLY A 63 2.227 -7.817 -8.321 1.00 0.00 C ATOM 900 O GLY A 63 2.378 -8.971 -8.725 1.00 0.00 O ATOM 0 H GLY A 63 1.436 -4.975 -8.348 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.405 -6.669 -9.929 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.156 -6.752 -9.928 1.00 0.00 H new ATOM 904 N THR A 64 2.011 -7.522 -7.043 1.00 0.00 N ATOM 905 CA THR A 64 1.939 -8.557 -6.021 1.00 0.00 C ATOM 906 C THR A 64 0.510 -8.739 -5.523 1.00 0.00 C ATOM 907 O THR A 64 -0.033 -7.874 -4.836 1.00 0.00 O ATOM 908 CB THR A 64 2.850 -8.229 -4.823 1.00 0.00 C ATOM 909 OG1 THR A 64 4.212 -8.139 -5.254 1.00 0.00 O ATOM 910 CG2 THR A 64 2.725 -9.291 -3.741 1.00 0.00 C ATOM 0 H THR A 64 1.883 -6.573 -6.691 1.00 0.00 H new ATOM 0 HA THR A 64 2.280 -9.483 -6.484 1.00 0.00 H new ATOM 0 HB THR A 64 2.536 -7.271 -4.408 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.785 -7.929 -4.487 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.378 -9.038 -2.905 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.693 -9.337 -3.394 1.00 0.00 H new ATOM 0 HG23 THR A 64 3.015 -10.260 -4.147 1.00 0.00 H new ATOM 918 N SER A 65 -0.095 -9.870 -5.873 1.00 0.00 N ATOM 919 CA SER A 65 -1.463 -10.164 -5.464 1.00 0.00 C ATOM 920 C SER A 65 -1.550 -10.347 -3.952 1.00 0.00 C ATOM 921 O SER A 65 -0.757 -11.077 -3.356 1.00 0.00 O ATOM 922 CB SER A 65 -1.970 -11.423 -6.171 1.00 0.00 C ATOM 923 OG SER A 65 -1.035 -12.482 -6.060 1.00 0.00 O ATOM 0 H SER A 65 0.341 -10.598 -6.439 1.00 0.00 H new ATOM 0 HA SER A 65 -2.090 -9.319 -5.748 1.00 0.00 H new ATOM 0 HB2 SER A 65 -2.923 -11.728 -5.738 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.153 -11.204 -7.223 1.00 0.00 H new ATOM 0 HG SER A 65 -1.383 -13.275 -6.518 1.00 0.00 H new ATOM 929 N LEU A 66 -2.520 -9.679 -3.337 1.00 0.00 N ATOM 930 CA LEU A 66 -2.713 -9.766 -1.893 1.00 0.00 C ATOM 931 C LEU A 66 -3.838 -10.739 -1.552 1.00 0.00 C ATOM 932 O LEU A 66 -3.842 -11.349 -0.483 1.00 0.00 O ATOM 933 CB LEU A 66 -3.025 -8.385 -1.316 1.00 0.00 C ATOM 934 CG LEU A 66 -2.202 -7.223 -1.873 1.00 0.00 C ATOM 935 CD1 LEU A 66 -2.783 -5.892 -1.422 1.00 0.00 C ATOM 936 CD2 LEU A 66 -0.748 -7.345 -1.441 1.00 0.00 C ATOM 0 H LEU A 66 -3.185 -9.071 -3.815 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.789 -10.137 -1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.080 -8.172 -1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.879 -8.423 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.243 -7.263 -2.961 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -2.184 -5.077 -1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.808 -5.802 -1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.774 -5.841 -0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.177 -6.510 -1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.689 -7.331 -0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.335 -8.282 -1.814 1.00 0.00 H new ATOM 948 N VAL A 67 -4.790 -10.880 -2.469 1.00 0.00 N ATOM 949 CA VAL A 67 -5.918 -11.781 -2.267 1.00 0.00 C ATOM 950 C VAL A 67 -5.492 -13.034 -1.511 1.00 0.00 C ATOM 951 O VAL A 67 -4.583 -13.748 -1.933 1.00 0.00 O ATOM 952 CB VAL A 67 -6.553 -12.194 -3.608 1.00 0.00 C ATOM 953 CG1 VAL A 67 -5.503 -12.787 -4.536 1.00 0.00 C ATOM 954 CG2 VAL A 67 -7.690 -13.179 -3.378 1.00 0.00 C ATOM 0 H VAL A 67 -4.802 -10.382 -3.359 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.656 -11.238 -1.676 1.00 0.00 H new ATOM 0 HB VAL A 67 -6.964 -11.304 -4.085 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -5.970 -13.073 -5.478 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -4.726 -12.047 -4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -5.060 -13.667 -4.069 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -8.127 -13.460 -4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -7.305 -14.069 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.453 -12.715 -2.753 1.00 0.00 H new ATOM 964 N GLY A 68 -6.157 -13.297 -0.390 1.00 0.00 N ATOM 965 CA GLY A 68 -5.834 -14.466 0.408 1.00 0.00 C ATOM 966 C GLY A 68 -4.931 -14.135 1.580 1.00 0.00 C ATOM 967 O GLY A 68 -5.129 -14.640 2.686 1.00 0.00 O ATOM 0 H GLY A 68 -6.914 -12.722 -0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.755 -14.915 0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.348 -15.210 -0.223 1.00 0.00 H new ATOM 971 N LEU A 69 -3.937 -13.288 1.338 1.00 0.00 N ATOM 972 CA LEU A 69 -2.999 -12.892 2.383 1.00 0.00 C ATOM 973 C LEU A 69 -3.724 -12.201 3.533 1.00 0.00 C ATOM 974 O LEU A 69 -4.689 -11.463 3.336 1.00 0.00 O ATOM 975 CB LEU A 69 -1.928 -11.963 1.808 1.00 0.00 C ATOM 976 CG LEU A 69 -0.903 -12.613 0.879 1.00 0.00 C ATOM 977 CD1 LEU A 69 0.109 -11.585 0.397 1.00 0.00 C ATOM 978 CD2 LEU A 69 -0.202 -13.766 1.582 1.00 0.00 C ATOM 0 H LEU A 69 -3.760 -12.862 0.428 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.521 -13.793 2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.426 -11.162 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.394 -11.500 2.638 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.429 -13.009 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.830 -12.066 -0.263 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.407 -10.793 -0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.630 -11.158 1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.524 -14.217 0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.311 -13.394 2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.938 -14.515 1.876 1.00 0.00 H new ATOM 990 N PRO A 70 -3.249 -12.444 4.764 1.00 0.00 N ATOM 991 CA PRO A 70 -3.835 -11.852 5.970 1.00 0.00 C ATOM 992 C PRO A 70 -3.582 -10.351 6.061 1.00 0.00 C ATOM 993 O PRO A 70 -2.602 -9.842 5.516 1.00 0.00 O ATOM 994 CB PRO A 70 -3.121 -12.585 7.108 1.00 0.00 C ATOM 995 CG PRO A 70 -1.824 -13.023 6.521 1.00 0.00 C ATOM 996 CD PRO A 70 -2.101 -13.313 5.072 1.00 0.00 C ATOM 0 HA PRO A 70 -4.920 -11.959 5.991 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.966 -11.930 7.965 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.705 -13.436 7.458 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -1.066 -12.246 6.625 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -1.445 -13.909 7.030 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -1.241 -13.080 4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.338 -14.365 4.911 1.00 0.00 H new ATOM 1004 N LEU A 71 -4.471 -9.647 6.754 1.00 0.00 N ATOM 1005 CA LEU A 71 -4.343 -8.203 6.918 1.00 0.00 C ATOM 1006 C LEU A 71 -2.973 -7.838 7.479 1.00 0.00 C ATOM 1007 O LEU A 71 -2.406 -6.800 7.135 1.00 0.00 O ATOM 1008 CB LEU A 71 -5.442 -7.675 7.841 1.00 0.00 C ATOM 1009 CG LEU A 71 -5.275 -6.236 8.330 1.00 0.00 C ATOM 1010 CD1 LEU A 71 -5.301 -5.268 7.158 1.00 0.00 C ATOM 1011 CD2 LEU A 71 -6.359 -5.886 9.338 1.00 0.00 C ATOM 0 H LEU A 71 -5.288 -10.053 7.211 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.448 -7.740 5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -6.395 -7.751 7.318 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -5.503 -8.328 8.711 1.00 0.00 H new ATOM 0 HG LEU A 71 -4.307 -6.150 8.824 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -5.181 -4.249 7.525 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.488 -5.505 6.472 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.253 -5.355 6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.224 -4.858 9.675 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.338 -5.989 8.870 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -6.293 -6.560 10.192 1.00 0.00 H new ATOM 1023 N SER A 72 -2.444 -8.698 8.344 1.00 0.00 N ATOM 1024 CA SER A 72 -1.141 -8.465 8.955 1.00 0.00 C ATOM 1025 C SER A 72 -0.031 -8.543 7.911 1.00 0.00 C ATOM 1026 O SER A 72 0.839 -7.673 7.846 1.00 0.00 O ATOM 1027 CB SER A 72 -0.885 -9.486 10.065 1.00 0.00 C ATOM 1028 OG SER A 72 -1.605 -9.154 11.239 1.00 0.00 O ATOM 0 H SER A 72 -2.898 -9.563 8.637 1.00 0.00 H new ATOM 0 HA SER A 72 -1.142 -7.464 9.386 1.00 0.00 H new ATOM 0 HB2 SER A 72 -1.177 -10.479 9.724 1.00 0.00 H new ATOM 0 HB3 SER A 72 0.181 -9.526 10.288 1.00 0.00 H new ATOM 0 HG SER A 72 -1.426 -9.823 11.933 1.00 0.00 H new ATOM 1034 N THR A 73 -0.066 -9.591 7.095 1.00 0.00 N ATOM 1035 CA THR A 73 0.936 -9.784 6.055 1.00 0.00 C ATOM 1036 C THR A 73 0.892 -8.655 5.032 1.00 0.00 C ATOM 1037 O THR A 73 1.897 -7.985 4.790 1.00 0.00 O ATOM 1038 CB THR A 73 0.740 -11.128 5.327 1.00 0.00 C ATOM 1039 OG1 THR A 73 1.121 -12.210 6.185 1.00 0.00 O ATOM 1040 CG2 THR A 73 1.560 -11.176 4.047 1.00 0.00 C ATOM 0 H THR A 73 -0.778 -10.320 7.134 1.00 0.00 H new ATOM 0 HA THR A 73 1.907 -9.785 6.550 1.00 0.00 H new ATOM 0 HB THR A 73 -0.314 -11.224 5.067 1.00 0.00 H new ATOM 0 HG1 THR A 73 0.992 -13.061 5.716 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.405 -12.134 3.551 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.247 -10.370 3.384 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.617 -11.059 4.287 1.00 0.00 H new ATOM 1048 N CYS A 74 -0.277 -8.449 4.435 1.00 0.00 N ATOM 1049 CA CYS A 74 -0.451 -7.399 3.438 1.00 0.00 C ATOM 1050 C CYS A 74 0.198 -6.098 3.898 1.00 0.00 C ATOM 1051 O CYS A 74 0.855 -5.411 3.117 1.00 0.00 O ATOM 1052 CB CYS A 74 -1.938 -7.172 3.161 1.00 0.00 C ATOM 1053 SG CYS A 74 -2.846 -8.674 2.726 1.00 0.00 S ATOM 0 H CYS A 74 -1.118 -8.995 4.624 1.00 0.00 H new ATOM 0 HA CYS A 74 0.038 -7.721 2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -2.397 -6.726 4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -2.040 -6.451 2.350 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.927 -9.449 3.767 1.00 0.00 H new ATOM 1059 N GLN A 75 0.007 -5.766 5.171 1.00 0.00 N ATOM 1060 CA GLN A 75 0.572 -4.545 5.734 1.00 0.00 C ATOM 1061 C GLN A 75 2.084 -4.503 5.537 1.00 0.00 C ATOM 1062 O GLN A 75 2.643 -3.471 5.167 1.00 0.00 O ATOM 1063 CB GLN A 75 0.237 -4.444 7.224 1.00 0.00 C ATOM 1064 CG GLN A 75 -1.137 -3.855 7.500 1.00 0.00 C ATOM 1065 CD GLN A 75 -1.371 -3.586 8.973 1.00 0.00 C ATOM 1066 OE1 GLN A 75 -0.521 -3.882 9.813 1.00 0.00 O ATOM 1067 NE2 GLN A 75 -2.529 -3.020 9.295 1.00 0.00 N ATOM 0 H GLN A 75 -0.534 -6.325 5.831 1.00 0.00 H new ATOM 0 HA GLN A 75 0.132 -3.696 5.211 1.00 0.00 H new ATOM 0 HB2 GLN A 75 0.293 -5.438 7.669 1.00 0.00 H new ATOM 0 HB3 GLN A 75 0.992 -3.831 7.717 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.248 -2.925 6.943 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.902 -4.540 7.134 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.205 -2.791 8.566 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.742 -2.814 10.271 1.00 0.00 H new ATOM 1076 N SER A 76 2.740 -5.632 5.787 1.00 0.00 N ATOM 1077 CA SER A 76 4.188 -5.723 5.640 1.00 0.00 C ATOM 1078 C SER A 76 4.613 -5.370 4.218 1.00 0.00 C ATOM 1079 O SER A 76 5.553 -4.601 4.013 1.00 0.00 O ATOM 1080 CB SER A 76 4.670 -7.131 5.994 1.00 0.00 C ATOM 1081 OG SER A 76 6.071 -7.153 6.204 1.00 0.00 O ATOM 0 H SER A 76 2.292 -6.496 6.092 1.00 0.00 H new ATOM 0 HA SER A 76 4.644 -5.008 6.325 1.00 0.00 H new ATOM 0 HB2 SER A 76 4.159 -7.479 6.892 1.00 0.00 H new ATOM 0 HB3 SER A 76 4.409 -7.821 5.191 1.00 0.00 H new ATOM 0 HG SER A 76 6.354 -8.064 6.430 1.00 0.00 H new ATOM 1087 N ILE A 77 3.915 -5.937 3.241 1.00 0.00 N ATOM 1088 CA ILE A 77 4.219 -5.682 1.838 1.00 0.00 C ATOM 1089 C ILE A 77 4.139 -4.193 1.520 1.00 0.00 C ATOM 1090 O ILE A 77 4.737 -3.722 0.552 1.00 0.00 O ATOM 1091 CB ILE A 77 3.260 -6.446 0.906 1.00 0.00 C ATOM 1092 CG1 ILE A 77 3.291 -7.943 1.223 1.00 0.00 C ATOM 1093 CG2 ILE A 77 3.627 -6.200 -0.550 1.00 0.00 C ATOM 1094 CD1 ILE A 77 2.097 -8.699 0.684 1.00 0.00 C ATOM 0 H ILE A 77 3.135 -6.576 3.394 1.00 0.00 H new ATOM 0 HA ILE A 77 5.236 -6.034 1.667 1.00 0.00 H new ATOM 0 HB ILE A 77 2.247 -6.079 1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.202 -8.375 0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.338 -8.077 2.304 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.940 -6.747 -1.196 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.559 -5.134 -0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.646 -6.543 -0.731 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.186 -9.753 0.946 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.183 -8.293 1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.061 -8.596 -0.401 1.00 0.00 H new ATOM 1106 N ILE A 78 3.400 -3.457 2.343 1.00 0.00 N ATOM 1107 CA ILE A 78 3.245 -2.020 2.151 1.00 0.00 C ATOM 1108 C ILE A 78 4.336 -1.247 2.884 1.00 0.00 C ATOM 1109 O ILE A 78 4.608 -0.088 2.571 1.00 0.00 O ATOM 1110 CB ILE A 78 1.868 -1.532 2.641 1.00 0.00 C ATOM 1111 CG1 ILE A 78 0.753 -2.160 1.802 1.00 0.00 C ATOM 1112 CG2 ILE A 78 1.793 -0.014 2.581 1.00 0.00 C ATOM 1113 CD1 ILE A 78 -0.566 -2.268 2.535 1.00 0.00 C ATOM 0 H ILE A 78 2.899 -3.832 3.149 1.00 0.00 H new ATOM 0 HA ILE A 78 3.328 -1.834 1.080 1.00 0.00 H new ATOM 0 HB ILE A 78 1.736 -1.842 3.678 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.610 -1.566 0.899 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.065 -3.155 1.483 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.815 0.316 2.930 1.00 0.00 H new ATOM 0 HG22 ILE A 78 2.568 0.414 3.216 1.00 0.00 H new ATOM 0 HG23 ILE A 78 1.942 0.317 1.553 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -1.310 -2.722 1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.439 -2.886 3.424 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -0.901 -1.274 2.830 1.00 0.00 H new ATOM 1125 N LYS A 79 4.959 -1.897 3.861 1.00 0.00 N ATOM 1126 CA LYS A 79 6.024 -1.273 4.638 1.00 0.00 C ATOM 1127 C LYS A 79 7.294 -1.132 3.805 1.00 0.00 C ATOM 1128 O LYS A 79 8.114 -0.249 4.051 1.00 0.00 O ATOM 1129 CB LYS A 79 6.314 -2.095 5.896 1.00 0.00 C ATOM 1130 CG LYS A 79 5.275 -1.922 6.989 1.00 0.00 C ATOM 1131 CD LYS A 79 5.510 -2.886 8.140 1.00 0.00 C ATOM 1132 CE LYS A 79 4.354 -2.868 9.128 1.00 0.00 C ATOM 1133 NZ LYS A 79 3.079 -3.311 8.498 1.00 0.00 N ATOM 0 H LYS A 79 4.745 -2.856 4.134 1.00 0.00 H new ATOM 0 HA LYS A 79 5.691 -0.277 4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 79 6.372 -3.149 5.625 1.00 0.00 H new ATOM 0 HB3 LYS A 79 7.291 -1.812 6.287 1.00 0.00 H new ATOM 0 HG2 LYS A 79 5.303 -0.897 7.360 1.00 0.00 H new ATOM 0 HG3 LYS A 79 4.280 -2.084 6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 79 5.640 -3.895 7.750 1.00 0.00 H new ATOM 0 HD3 LYS A 79 6.434 -2.621 8.655 1.00 0.00 H new ATOM 0 HE2 LYS A 79 4.587 -3.518 9.972 1.00 0.00 H new ATOM 0 HE3 LYS A 79 4.232 -1.861 9.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 2.400 -3.578 9.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 2.684 -2.534 7.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 3.261 -4.131 7.885 1.00 0.00 H new ATOM 1147 N GLY A 80 7.449 -2.008 2.817 1.00 0.00 N ATOM 1148 CA GLY A 80 8.621 -1.963 1.963 1.00 0.00 C ATOM 1149 C GLY A 80 8.460 -0.994 0.808 1.00 0.00 C ATOM 1150 O GLY A 80 9.042 -1.187 -0.260 1.00 0.00 O ATOM 0 H GLY A 80 6.784 -2.748 2.593 1.00 0.00 H new ATOM 0 HA2 GLY A 80 9.489 -1.675 2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 80 8.820 -2.961 1.571 1.00 0.00 H new ATOM 1154 N LEU A 81 7.666 0.049 1.020 1.00 0.00 N ATOM 1155 CA LEU A 81 7.427 1.052 -0.013 1.00 0.00 C ATOM 1156 C LEU A 81 7.959 2.415 0.418 1.00 0.00 C ATOM 1157 O LEU A 81 7.872 3.391 -0.326 1.00 0.00 O ATOM 1158 CB LEU A 81 5.932 1.149 -0.321 1.00 0.00 C ATOM 1159 CG LEU A 81 5.184 -0.179 -0.442 1.00 0.00 C ATOM 1160 CD1 LEU A 81 3.745 0.056 -0.874 1.00 0.00 C ATOM 1161 CD2 LEU A 81 5.893 -1.103 -1.421 1.00 0.00 C ATOM 0 H LEU A 81 7.176 0.223 1.898 1.00 0.00 H new ATOM 0 HA LEU A 81 7.958 0.744 -0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.458 1.740 0.462 1.00 0.00 H new ATOM 0 HB3 LEU A 81 5.809 1.699 -1.254 1.00 0.00 H new ATOM 0 HG LEU A 81 5.174 -0.659 0.537 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.229 -0.900 -0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.241 0.680 -0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 81 3.733 0.558 -1.842 1.00 0.00 H new ATOM 0 HD21 LEU A 81 5.347 -2.043 -1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 81 5.935 -0.630 -2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.906 -1.298 -1.069 1.00 0.00 H new ATOM 1173 N LYS A 82 8.512 2.474 1.625 1.00 0.00 N ATOM 1174 CA LYS A 82 9.062 3.716 2.155 1.00 0.00 C ATOM 1175 C LYS A 82 10.302 4.139 1.374 1.00 0.00 C ATOM 1176 O LYS A 82 10.603 5.327 1.266 1.00 0.00 O ATOM 1177 CB LYS A 82 9.411 3.552 3.636 1.00 0.00 C ATOM 1178 CG LYS A 82 10.303 4.655 4.177 1.00 0.00 C ATOM 1179 CD LYS A 82 10.847 4.309 5.553 1.00 0.00 C ATOM 1180 CE LYS A 82 9.839 4.631 6.647 1.00 0.00 C ATOM 1181 NZ LYS A 82 10.451 4.560 8.003 1.00 0.00 N ATOM 0 H LYS A 82 8.591 1.676 2.255 1.00 0.00 H new ATOM 0 HA LYS A 82 8.305 4.493 2.050 1.00 0.00 H new ATOM 0 HB2 LYS A 82 8.489 3.524 4.217 1.00 0.00 H new ATOM 0 HB3 LYS A 82 9.907 2.592 3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 82 11.132 4.824 3.489 1.00 0.00 H new ATOM 0 HG3 LYS A 82 9.739 5.586 4.231 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.100 3.249 5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 82 11.769 4.863 5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 82 9.432 5.629 6.484 1.00 0.00 H new ATOM 0 HE3 LYS A 82 9.004 3.933 6.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 9.733 4.786 8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 10.817 3.601 8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 11.232 5.244 8.068 1.00 0.00 H new ATOM 1195 N ASN A 83 11.017 3.159 0.831 1.00 0.00 N ATOM 1196 CA ASN A 83 12.224 3.430 0.059 1.00 0.00 C ATOM 1197 C ASN A 83 11.927 3.417 -1.437 1.00 0.00 C ATOM 1198 O ASN A 83 12.824 3.216 -2.255 1.00 0.00 O ATOM 1199 CB ASN A 83 13.306 2.399 0.385 1.00 0.00 C ATOM 1200 CG ASN A 83 14.136 2.793 1.591 1.00 0.00 C ATOM 1201 OD1 ASN A 83 14.668 3.901 1.657 1.00 0.00 O ATOM 1202 ND2 ASN A 83 14.251 1.885 2.553 1.00 0.00 N ATOM 0 H ASN A 83 10.781 2.170 0.911 1.00 0.00 H new ATOM 0 HA ASN A 83 12.584 4.422 0.331 1.00 0.00 H new ATOM 0 HB2 ASN A 83 12.838 1.432 0.570 1.00 0.00 H new ATOM 0 HB3 ASN A 83 13.960 2.277 -0.479 1.00 0.00 H new ATOM 0 HD21 ASN A 83 14.798 2.094 3.389 1.00 0.00 H new ATOM 0 HD22 ASN A 83 13.793 0.979 2.456 1.00 0.00 H new ATOM 1209 N GLN A 84 10.663 3.633 -1.786 1.00 0.00 N ATOM 1210 CA GLN A 84 10.249 3.646 -3.184 1.00 0.00 C ATOM 1211 C GLN A 84 9.405 4.879 -3.490 1.00 0.00 C ATOM 1212 O GLN A 84 8.176 4.828 -3.447 1.00 0.00 O ATOM 1213 CB GLN A 84 9.460 2.378 -3.515 1.00 0.00 C ATOM 1214 CG GLN A 84 10.052 1.117 -2.907 1.00 0.00 C ATOM 1215 CD GLN A 84 9.725 -0.127 -3.710 1.00 0.00 C ATOM 1216 OE1 GLN A 84 10.534 -1.051 -3.802 1.00 0.00 O ATOM 1217 NE2 GLN A 84 8.535 -0.158 -4.298 1.00 0.00 N ATOM 0 H GLN A 84 9.908 3.801 -1.121 1.00 0.00 H new ATOM 0 HA GLN A 84 11.146 3.680 -3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 84 8.435 2.495 -3.162 1.00 0.00 H new ATOM 0 HB3 GLN A 84 9.413 2.262 -4.598 1.00 0.00 H new ATOM 0 HG2 GLN A 84 11.134 1.226 -2.837 1.00 0.00 H new ATOM 0 HG3 GLN A 84 9.677 0.998 -1.890 1.00 0.00 H new ATOM 0 HE21 GLN A 84 7.895 0.630 -4.196 1.00 0.00 H new ATOM 0 HE22 GLN A 84 8.261 -0.969 -4.852 1.00 0.00 H new ATOM 1226 N SER A 85 10.073 5.985 -3.800 1.00 0.00 N ATOM 1227 CA SER A 85 9.384 7.233 -4.110 1.00 0.00 C ATOM 1228 C SER A 85 8.089 6.964 -4.870 1.00 0.00 C ATOM 1229 O SER A 85 7.012 7.392 -4.454 1.00 0.00 O ATOM 1230 CB SER A 85 10.291 8.150 -4.933 1.00 0.00 C ATOM 1231 OG SER A 85 11.158 7.397 -5.764 1.00 0.00 O ATOM 0 H SER A 85 11.090 6.043 -3.843 1.00 0.00 H new ATOM 0 HA SER A 85 9.137 7.727 -3.170 1.00 0.00 H new ATOM 0 HB2 SER A 85 9.682 8.815 -5.545 1.00 0.00 H new ATOM 0 HB3 SER A 85 10.878 8.780 -4.265 1.00 0.00 H new ATOM 0 HG SER A 85 11.726 8.006 -6.281 1.00 0.00 H new ATOM 1237 N ARG A 86 8.202 6.252 -5.986 1.00 0.00 N ATOM 1238 CA ARG A 86 7.041 5.926 -6.806 1.00 0.00 C ATOM 1239 C ARG A 86 6.674 4.452 -6.667 1.00 0.00 C ATOM 1240 O ARG A 86 7.510 3.571 -6.870 1.00 0.00 O ATOM 1241 CB ARG A 86 7.317 6.259 -8.273 1.00 0.00 C ATOM 1242 CG ARG A 86 6.057 6.420 -9.108 1.00 0.00 C ATOM 1243 CD ARG A 86 6.386 6.789 -10.547 1.00 0.00 C ATOM 1244 NE ARG A 86 6.887 8.156 -10.660 1.00 0.00 N ATOM 1245 CZ ARG A 86 7.431 8.649 -11.767 1.00 0.00 C ATOM 1246 NH1 ARG A 86 7.543 7.892 -12.850 1.00 0.00 N ATOM 1247 NH2 ARG A 86 7.864 9.903 -11.793 1.00 0.00 N ATOM 0 H ARG A 86 9.086 5.890 -6.344 1.00 0.00 H new ATOM 0 HA ARG A 86 6.200 6.526 -6.457 1.00 0.00 H new ATOM 0 HB2 ARG A 86 7.897 7.180 -8.325 1.00 0.00 H new ATOM 0 HB3 ARG A 86 7.932 5.470 -8.707 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.486 5.491 -9.091 1.00 0.00 H new ATOM 0 HG3 ARG A 86 5.424 7.191 -8.669 1.00 0.00 H new ATOM 0 HD2 ARG A 86 7.131 6.096 -10.938 1.00 0.00 H new ATOM 0 HD3 ARG A 86 5.494 6.678 -11.163 1.00 0.00 H new ATOM 0 HE ARG A 86 6.815 8.765 -9.845 1.00 0.00 H new ATOM 0 HH11 ARG A 86 7.211 6.928 -12.835 1.00 0.00 H new ATOM 0 HH12 ARG A 86 7.961 8.274 -13.698 1.00 0.00 H new ATOM 0 HH21 ARG A 86 7.779 10.489 -10.963 1.00 0.00 H new ATOM 0 HH22 ARG A 86 8.282 10.281 -12.643 1.00 0.00 H new ATOM 1261 N VAL A 87 5.418 4.190 -6.320 1.00 0.00 N ATOM 1262 CA VAL A 87 4.939 2.823 -6.155 1.00 0.00 C ATOM 1263 C VAL A 87 3.628 2.606 -6.900 1.00 0.00 C ATOM 1264 O VAL A 87 2.722 3.437 -6.841 1.00 0.00 O ATOM 1265 CB VAL A 87 4.736 2.475 -4.668 1.00 0.00 C ATOM 1266 CG1 VAL A 87 4.482 0.985 -4.498 1.00 0.00 C ATOM 1267 CG2 VAL A 87 5.939 2.917 -3.849 1.00 0.00 C ATOM 0 H VAL A 87 4.713 4.907 -6.148 1.00 0.00 H new ATOM 0 HA VAL A 87 5.703 2.168 -6.573 1.00 0.00 H new ATOM 0 HB VAL A 87 3.860 3.012 -4.303 1.00 0.00 H new ATOM 0 HG11 VAL A 87 4.341 0.758 -3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 87 3.587 0.703 -5.052 1.00 0.00 H new ATOM 0 HG13 VAL A 87 5.336 0.425 -4.879 1.00 0.00 H new ATOM 0 HG21 VAL A 87 5.779 2.663 -2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 87 6.833 2.410 -4.212 1.00 0.00 H new ATOM 0 HG23 VAL A 87 6.069 3.995 -3.946 1.00 0.00 H new ATOM 1277 N LYS A 88 3.532 1.482 -7.603 1.00 0.00 N ATOM 1278 CA LYS A 88 2.330 1.153 -8.360 1.00 0.00 C ATOM 1279 C LYS A 88 1.440 0.193 -7.577 1.00 0.00 C ATOM 1280 O LYS A 88 1.908 -0.822 -7.059 1.00 0.00 O ATOM 1281 CB LYS A 88 2.706 0.533 -9.708 1.00 0.00 C ATOM 1282 CG LYS A 88 1.529 -0.091 -10.439 1.00 0.00 C ATOM 1283 CD LYS A 88 1.951 -0.675 -11.777 1.00 0.00 C ATOM 1284 CE LYS A 88 0.907 -1.640 -12.318 1.00 0.00 C ATOM 1285 NZ LYS A 88 0.890 -1.662 -13.807 1.00 0.00 N ATOM 0 H LYS A 88 4.273 0.783 -7.664 1.00 0.00 H new ATOM 0 HA LYS A 88 1.775 2.075 -8.533 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.150 1.301 -10.341 1.00 0.00 H new ATOM 0 HB3 LYS A 88 3.469 -0.229 -9.548 1.00 0.00 H new ATOM 0 HG2 LYS A 88 1.089 -0.874 -9.821 1.00 0.00 H new ATOM 0 HG3 LYS A 88 0.757 0.662 -10.597 1.00 0.00 H new ATOM 0 HD2 LYS A 88 2.109 0.131 -12.494 1.00 0.00 H new ATOM 0 HD3 LYS A 88 2.903 -1.193 -11.665 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.110 -2.643 -11.942 1.00 0.00 H new ATOM 0 HE3 LYS A 88 -0.078 -1.355 -11.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.165 -2.332 -14.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.671 -0.711 -14.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 1.822 -1.959 -14.160 1.00 0.00 H new ATOM 1299 N LEU A 89 0.154 0.518 -7.496 1.00 0.00 N ATOM 1300 CA LEU A 89 -0.802 -0.316 -6.777 1.00 0.00 C ATOM 1301 C LEU A 89 -2.153 -0.331 -7.487 1.00 0.00 C ATOM 1302 O LEU A 89 -2.594 0.684 -8.024 1.00 0.00 O ATOM 1303 CB LEU A 89 -0.972 0.188 -5.343 1.00 0.00 C ATOM 1304 CG LEU A 89 0.244 0.880 -4.726 1.00 0.00 C ATOM 1305 CD1 LEU A 89 -0.192 1.885 -3.671 1.00 0.00 C ATOM 1306 CD2 LEU A 89 1.194 -0.147 -4.127 1.00 0.00 C ATOM 0 H LEU A 89 -0.250 1.353 -7.920 1.00 0.00 H new ATOM 0 HA LEU A 89 -0.413 -1.334 -6.753 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -1.811 0.884 -5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.243 -0.658 -4.711 1.00 0.00 H new ATOM 0 HG LEU A 89 0.771 1.418 -5.514 1.00 0.00 H new ATOM 0 HD11 LEU A 89 0.687 2.368 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.833 2.638 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -0.743 1.370 -2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 89 2.054 0.363 -3.692 1.00 0.00 H new ATOM 0 HD22 LEU A 89 0.677 -0.712 -3.352 1.00 0.00 H new ATOM 0 HD23 LEU A 89 1.533 -0.828 -4.908 1.00 0.00 H new ATOM 1318 N ASN A 90 -2.805 -1.489 -7.483 1.00 0.00 N ATOM 1319 CA ASN A 90 -4.106 -1.635 -8.124 1.00 0.00 C ATOM 1320 C ASN A 90 -5.235 -1.468 -7.111 1.00 0.00 C ATOM 1321 O ASN A 90 -5.330 -2.224 -6.143 1.00 0.00 O ATOM 1322 CB ASN A 90 -4.213 -3.003 -8.802 1.00 0.00 C ATOM 1323 CG ASN A 90 -5.177 -2.994 -9.972 1.00 0.00 C ATOM 1324 OD1 ASN A 90 -6.189 -2.138 -9.899 1.00 0.00 O flip ATOM 1325 ND2 ASN A 90 -5.014 -3.749 -10.931 1.00 0.00 N flip ATOM 0 H ASN A 90 -2.454 -2.339 -7.043 1.00 0.00 H new ATOM 0 HA ASN A 90 -4.201 -0.854 -8.878 1.00 0.00 H new ATOM 0 HB2 ASN A 90 -3.227 -3.311 -9.149 1.00 0.00 H new ATOM 0 HB3 ASN A 90 -4.539 -3.743 -8.071 1.00 0.00 H new ATOM 0 HD21 ASN A 90 -4.222 -4.391 -10.946 1.00 0.00 H new ATOM 0 HD22 ASN A 90 -5.671 -3.732 -11.711 1.00 0.00 H new ATOM 1332 N ILE A 91 -6.086 -0.475 -7.341 1.00 0.00 N ATOM 1333 CA ILE A 91 -7.209 -0.210 -6.449 1.00 0.00 C ATOM 1334 C ILE A 91 -8.529 -0.626 -7.089 1.00 0.00 C ATOM 1335 O ILE A 91 -8.673 -0.606 -8.311 1.00 0.00 O ATOM 1336 CB ILE A 91 -7.284 1.280 -6.066 1.00 0.00 C ATOM 1337 CG1 ILE A 91 -6.001 1.710 -5.351 1.00 0.00 C ATOM 1338 CG2 ILE A 91 -8.499 1.540 -5.188 1.00 0.00 C ATOM 1339 CD1 ILE A 91 -5.881 1.165 -3.945 1.00 0.00 C ATOM 0 H ILE A 91 -6.020 0.160 -8.137 1.00 0.00 H new ATOM 0 HA ILE A 91 -7.043 -0.800 -5.548 1.00 0.00 H new ATOM 0 HB ILE A 91 -7.385 1.870 -6.977 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -5.141 1.380 -5.934 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -5.962 2.799 -5.315 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -8.539 2.597 -4.925 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -9.405 1.266 -5.730 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -8.426 0.943 -4.279 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -4.948 1.510 -3.499 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -6.721 1.516 -3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -5.887 0.075 -3.975 1.00 0.00 H new ATOM 1351 N VAL A 92 -9.492 -1.002 -6.253 1.00 0.00 N ATOM 1352 CA VAL A 92 -10.803 -1.420 -6.737 1.00 0.00 C ATOM 1353 C VAL A 92 -11.905 -1.000 -5.770 1.00 0.00 C ATOM 1354 O VAL A 92 -12.074 -1.600 -4.708 1.00 0.00 O ATOM 1355 CB VAL A 92 -10.866 -2.945 -6.939 1.00 0.00 C ATOM 1356 CG1 VAL A 92 -12.265 -3.371 -7.357 1.00 0.00 C ATOM 1357 CG2 VAL A 92 -9.836 -3.389 -7.967 1.00 0.00 C ATOM 0 H VAL A 92 -9.389 -1.026 -5.238 1.00 0.00 H new ATOM 0 HA VAL A 92 -10.959 -0.927 -7.697 1.00 0.00 H new ATOM 0 HB VAL A 92 -10.632 -3.429 -5.991 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -12.290 -4.452 -7.495 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -12.978 -3.087 -6.583 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -12.531 -2.879 -8.293 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -9.894 -4.470 -8.097 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -10.037 -2.897 -8.919 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -8.838 -3.119 -7.622 1.00 0.00 H new ATOM 1367 N SER A 93 -12.652 0.033 -6.145 1.00 0.00 N ATOM 1368 CA SER A 93 -13.736 0.535 -5.309 1.00 0.00 C ATOM 1369 C SER A 93 -14.632 -0.606 -4.837 1.00 0.00 C ATOM 1370 O SER A 93 -15.242 -1.306 -5.644 1.00 0.00 O ATOM 1371 CB SER A 93 -14.566 1.565 -6.078 1.00 0.00 C ATOM 1372 OG SER A 93 -13.761 2.286 -6.995 1.00 0.00 O ATOM 0 H SER A 93 -12.527 0.539 -7.022 1.00 0.00 H new ATOM 0 HA SER A 93 -13.295 1.013 -4.434 1.00 0.00 H new ATOM 0 HB2 SER A 93 -15.371 1.062 -6.613 1.00 0.00 H new ATOM 0 HB3 SER A 93 -15.033 2.257 -5.377 1.00 0.00 H new ATOM 0 HG SER A 93 -14.315 2.937 -7.475 1.00 0.00 H new ATOM 1378 N GLY A 94 -14.705 -0.788 -3.522 1.00 0.00 N ATOM 1379 CA GLY A 94 -15.528 -1.845 -2.964 1.00 0.00 C ATOM 1380 C GLY A 94 -16.780 -2.097 -3.780 1.00 0.00 C ATOM 1381 O GLY A 94 -17.348 -1.186 -4.382 1.00 0.00 O ATOM 0 H GLY A 94 -14.209 -0.222 -2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 94 -14.944 -2.764 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 94 -15.809 -1.582 -1.944 1.00 0.00 H new