USER MOD reduce.3.24.130724 H: found=0, std=0, add=651, rem=0, adj=22 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 34 THR OG1 : rot 152:sc= 1.21! USER MOD Set 1.2: A 57 GLN :FLIP amide:sc= 0.74 F(o=1,f=2) USER MOD Single : A 13 LYS NZ :NH3+ -107:sc= -0.683 (180deg=-2.74!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 0.424 (180deg=0.156) USER MOD Single : A 26 SER OG : rot 180:sc= -0.184 USER MOD Single : A 39 ASN :FLIP amide:sc= -0.134 F(o=-1.7,f=-0.13) USER MOD Single : A 40 MET CE :methyl -152:sc= -1.12 (180deg=-1.36) USER MOD Single : A 41 MET CE :methyl -107:sc= -2.66 (180deg=-4.33!) USER MOD Single : A 42 HIS : no HD1:sc= -0.0888 X(o=-0.089,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 143:sc= 0.028 (180deg=0) USER MOD Single : A 49 SER OG : rot -17:sc= -0.379 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -4.04! C(o=-6.6!,f=-4!) USER MOD Single : A 59 MET CE :methyl -143:sc= -4.14! (180deg=-5.88!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -4.08! C(o=-4.1!,f=-12!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 12:sc= -3.56! USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 30:sc= -0.859 USER MOD Single : A 74 CYS SG : rot 73:sc= -0.0825 USER MOD Single : A 75 GLN : amide:sc= 0.0577 K(o=0.058,f=-0.91) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 ASN : amide:sc= -0.385 X(o=-0.38,f=-0.18) USER MOD Single : A 84 GLN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 85 SER OG : rot 180:sc= -0.215 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN :FLIP amide:sc= -0.0586 F(o=-3.5!,f=-0.059) USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.557 1.098 -10.842 1.00 0.00 N ATOM 60 CA GLY A 7 -7.529 0.808 -11.825 1.00 0.00 C ATOM 61 C GLY A 7 -6.130 0.986 -11.270 1.00 0.00 C ATOM 62 O GLY A 7 -5.941 1.065 -10.056 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.648 -0.216 -12.180 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.660 1.462 -12.687 1.00 0.00 H new ATOM 66 N ASP A 8 -5.146 1.048 -12.161 1.00 0.00 N ATOM 67 CA ASP A 8 -3.756 1.217 -11.753 1.00 0.00 C ATOM 68 C ASP A 8 -3.558 2.549 -11.036 1.00 0.00 C ATOM 69 O ASP A 8 -4.042 3.587 -11.487 1.00 0.00 O ATOM 70 CB ASP A 8 -2.832 1.137 -12.970 1.00 0.00 C ATOM 71 CG ASP A 8 -2.813 2.425 -13.769 1.00 0.00 C ATOM 72 OD1 ASP A 8 -2.351 3.452 -13.228 1.00 0.00 O ATOM 73 OD2 ASP A 8 -3.260 2.406 -14.934 1.00 0.00 O ATOM 0 H ASP A 8 -5.285 0.984 -13.169 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.505 0.412 -11.062 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.820 0.903 -12.639 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.154 0.318 -13.614 1.00 0.00 H new ATOM 78 N VAL A 9 -2.844 2.511 -9.916 1.00 0.00 N ATOM 79 CA VAL A 9 -2.581 3.715 -9.135 1.00 0.00 C ATOM 80 C VAL A 9 -1.087 3.903 -8.900 1.00 0.00 C ATOM 81 O VAL A 9 -0.348 2.933 -8.726 1.00 0.00 O ATOM 82 CB VAL A 9 -3.303 3.670 -7.775 1.00 0.00 C ATOM 83 CG1 VAL A 9 -2.806 4.787 -6.870 1.00 0.00 C ATOM 84 CG2 VAL A 9 -4.809 3.759 -7.968 1.00 0.00 C ATOM 0 H VAL A 9 -2.437 1.660 -9.528 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.963 4.557 -9.713 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.077 2.718 -7.295 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.327 4.740 -5.914 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.735 4.672 -6.705 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.000 5.751 -7.341 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.303 3.726 -6.997 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.057 4.695 -8.469 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.148 2.921 -8.576 1.00 0.00 H new ATOM 94 N PHE A 10 -0.647 5.157 -8.895 1.00 0.00 N ATOM 95 CA PHE A 10 0.760 5.472 -8.681 1.00 0.00 C ATOM 96 C PHE A 10 0.922 6.514 -7.577 1.00 0.00 C ATOM 97 O PHE A 10 0.576 7.682 -7.756 1.00 0.00 O ATOM 98 CB PHE A 10 1.393 5.984 -9.977 1.00 0.00 C ATOM 99 CG PHE A 10 1.667 4.899 -10.979 1.00 0.00 C ATOM 100 CD1 PHE A 10 2.874 4.219 -10.971 1.00 0.00 C ATOM 101 CD2 PHE A 10 0.717 4.560 -11.930 1.00 0.00 C ATOM 102 CE1 PHE A 10 3.128 3.221 -11.892 1.00 0.00 C ATOM 103 CE2 PHE A 10 0.966 3.562 -12.853 1.00 0.00 C ATOM 104 CZ PHE A 10 2.173 2.892 -12.834 1.00 0.00 C ATOM 0 H PHE A 10 -1.245 5.971 -9.037 1.00 0.00 H new ATOM 0 HA PHE A 10 1.268 4.558 -8.372 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.732 6.725 -10.427 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.327 6.493 -9.740 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.625 4.472 -10.237 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.228 5.082 -11.950 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.073 2.698 -11.875 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.217 3.307 -13.588 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.370 2.112 -13.554 1.00 0.00 H new ATOM 114 N ILE A 11 1.450 6.081 -6.437 1.00 0.00 N ATOM 115 CA ILE A 11 1.659 6.975 -5.305 1.00 0.00 C ATOM 116 C ILE A 11 3.070 7.554 -5.314 1.00 0.00 C ATOM 117 O ILE A 11 4.032 6.873 -4.960 1.00 0.00 O ATOM 118 CB ILE A 11 1.421 6.252 -3.966 1.00 0.00 C ATOM 119 CG1 ILE A 11 -0.027 5.767 -3.873 1.00 0.00 C ATOM 120 CG2 ILE A 11 1.754 7.172 -2.801 1.00 0.00 C ATOM 121 CD1 ILE A 11 -1.039 6.891 -3.844 1.00 0.00 C ATOM 0 H ILE A 11 1.741 5.117 -6.273 1.00 0.00 H new ATOM 0 HA ILE A 11 0.937 7.785 -5.405 1.00 0.00 H new ATOM 0 HB ILE A 11 2.078 5.384 -3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.240 5.119 -4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.142 5.162 -2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.581 6.647 -1.862 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.800 7.472 -2.862 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.120 8.058 -2.844 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.044 6.474 -3.778 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.852 7.527 -2.979 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.951 7.483 -4.755 1.00 0.00 H new ATOM 133 N GLU A 12 3.183 8.814 -5.720 1.00 0.00 N ATOM 134 CA GLU A 12 4.477 9.485 -5.774 1.00 0.00 C ATOM 135 C GLU A 12 4.781 10.187 -4.454 1.00 0.00 C ATOM 136 O GLU A 12 4.143 11.180 -4.104 1.00 0.00 O ATOM 137 CB GLU A 12 4.505 10.497 -6.921 1.00 0.00 C ATOM 138 CG GLU A 12 4.665 9.860 -8.291 1.00 0.00 C ATOM 139 CD GLU A 12 5.373 10.769 -9.278 1.00 0.00 C ATOM 140 OE1 GLU A 12 6.550 11.106 -9.034 1.00 0.00 O ATOM 141 OE2 GLU A 12 4.749 11.142 -10.293 1.00 0.00 O ATOM 0 H GLU A 12 2.396 9.391 -6.016 1.00 0.00 H new ATOM 0 HA GLU A 12 5.242 8.729 -5.948 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.582 11.077 -6.905 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.325 11.197 -6.757 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.226 8.930 -8.192 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.682 9.599 -8.683 1.00 0.00 H new ATOM 148 N LYS A 13 5.761 9.664 -3.724 1.00 0.00 N ATOM 149 CA LYS A 13 6.152 10.240 -2.443 1.00 0.00 C ATOM 150 C LYS A 13 7.662 10.446 -2.378 1.00 0.00 C ATOM 151 O LYS A 13 8.370 10.230 -3.361 1.00 0.00 O ATOM 152 CB LYS A 13 5.700 9.334 -1.295 1.00 0.00 C ATOM 153 CG LYS A 13 6.335 7.955 -1.322 1.00 0.00 C ATOM 154 CD LYS A 13 5.850 7.095 -0.167 1.00 0.00 C ATOM 155 CE LYS A 13 6.684 5.831 -0.024 1.00 0.00 C ATOM 156 NZ LYS A 13 5.888 4.700 0.526 1.00 0.00 N ATOM 0 H LYS A 13 6.299 8.842 -3.998 1.00 0.00 H new ATOM 0 HA LYS A 13 5.666 11.211 -2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.939 9.816 -0.347 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.616 9.226 -1.334 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.100 7.464 -2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.420 8.052 -1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.895 7.668 0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.805 6.827 -0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.088 5.551 -0.997 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.534 6.029 0.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.171 4.523 1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.877 4.940 0.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.059 3.846 -0.043 1.00 0.00 H new ATOM 170 N GLN A 14 8.148 10.863 -1.213 1.00 0.00 N ATOM 171 CA GLN A 14 9.574 11.097 -1.020 1.00 0.00 C ATOM 172 C GLN A 14 10.210 9.962 -0.225 1.00 0.00 C ATOM 173 O GLN A 14 9.983 9.829 0.978 1.00 0.00 O ATOM 174 CB GLN A 14 9.802 12.429 -0.302 1.00 0.00 C ATOM 175 CG GLN A 14 9.643 13.642 -1.205 1.00 0.00 C ATOM 176 CD GLN A 14 10.093 14.927 -0.539 1.00 0.00 C ATOM 177 OE1 GLN A 14 9.521 15.354 0.464 1.00 0.00 O ATOM 178 NE2 GLN A 14 11.124 15.552 -1.095 1.00 0.00 N ATOM 0 H GLN A 14 7.575 11.046 -0.389 1.00 0.00 H new ATOM 0 HA GLN A 14 10.045 11.136 -2.002 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.100 12.510 0.528 1.00 0.00 H new ATOM 0 HB3 GLN A 14 10.804 12.434 0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 14 10.219 13.489 -2.118 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.598 13.736 -1.500 1.00 0.00 H new ATOM 0 HE21 GLN A 14 11.569 15.162 -1.926 1.00 0.00 H new ATOM 0 HE22 GLN A 14 11.472 16.422 -0.691 1.00 0.00 H new ATOM 187 N LYS A 15 11.007 9.144 -0.904 1.00 0.00 N ATOM 188 CA LYS A 15 11.677 8.020 -0.262 1.00 0.00 C ATOM 189 C LYS A 15 12.028 8.350 1.186 1.00 0.00 C ATOM 190 O LYS A 15 12.343 9.493 1.513 1.00 0.00 O ATOM 191 CB LYS A 15 12.946 7.647 -1.033 1.00 0.00 C ATOM 192 CG LYS A 15 12.671 6.989 -2.374 1.00 0.00 C ATOM 193 CD LYS A 15 13.800 7.238 -3.359 1.00 0.00 C ATOM 194 CE LYS A 15 13.874 6.142 -4.411 1.00 0.00 C ATOM 195 NZ LYS A 15 14.341 4.851 -3.836 1.00 0.00 N ATOM 0 H LYS A 15 11.205 9.239 -1.900 1.00 0.00 H new ATOM 0 HA LYS A 15 10.993 7.171 -0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.541 8.546 -1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.547 6.972 -0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.539 5.916 -2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.737 7.374 -2.784 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.653 8.202 -3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 15 14.747 7.293 -2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.891 6.004 -4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.550 6.450 -5.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.652 4.222 -4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.136 5.027 -3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.562 4.401 -3.314 1.00 0.00 H new ATOM 209 N GLY A 16 11.972 7.340 2.049 1.00 0.00 N ATOM 210 CA GLY A 16 12.287 7.544 3.450 1.00 0.00 C ATOM 211 C GLY A 16 11.047 7.642 4.316 1.00 0.00 C ATOM 212 O GLY A 16 11.041 7.183 5.457 1.00 0.00 O ATOM 0 H GLY A 16 11.714 6.384 1.802 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.908 6.721 3.803 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.874 8.456 3.558 1.00 0.00 H new ATOM 216 N GLU A 17 9.994 8.245 3.772 1.00 0.00 N ATOM 217 CA GLU A 17 8.743 8.404 4.504 1.00 0.00 C ATOM 218 C GLU A 17 7.811 7.222 4.253 1.00 0.00 C ATOM 219 O GLU A 17 8.057 6.402 3.367 1.00 0.00 O ATOM 220 CB GLU A 17 8.052 9.708 4.099 1.00 0.00 C ATOM 221 CG GLU A 17 7.318 9.620 2.771 1.00 0.00 C ATOM 222 CD GLU A 17 6.363 10.778 2.555 1.00 0.00 C ATOM 223 OE1 GLU A 17 6.647 11.884 3.060 1.00 0.00 O ATOM 224 OE2 GLU A 17 5.332 10.578 1.879 1.00 0.00 O ATOM 0 H GLU A 17 9.983 8.631 2.828 1.00 0.00 H new ATOM 0 HA GLU A 17 8.976 8.440 5.568 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.344 9.992 4.878 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.797 10.502 4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.045 9.597 1.959 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.763 8.683 2.728 1.00 0.00 H new ATOM 231 N ILE A 18 6.743 7.141 5.038 1.00 0.00 N ATOM 232 CA ILE A 18 5.774 6.061 4.901 1.00 0.00 C ATOM 233 C ILE A 18 4.677 6.429 3.908 1.00 0.00 C ATOM 234 O ILE A 18 4.611 7.562 3.430 1.00 0.00 O ATOM 235 CB ILE A 18 5.130 5.708 6.254 1.00 0.00 C ATOM 236 CG1 ILE A 18 4.480 6.947 6.873 1.00 0.00 C ATOM 237 CG2 ILE A 18 6.168 5.120 7.199 1.00 0.00 C ATOM 238 CD1 ILE A 18 3.372 6.623 7.851 1.00 0.00 C ATOM 0 H ILE A 18 6.526 7.811 5.776 1.00 0.00 H new ATOM 0 HA ILE A 18 6.319 5.193 4.530 1.00 0.00 H new ATOM 0 HB ILE A 18 4.356 4.960 6.086 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.245 7.532 7.384 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.079 7.573 6.076 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.697 4.876 8.151 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.589 4.215 6.760 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.963 5.847 7.364 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.957 7.548 8.250 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.588 6.064 7.340 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.772 6.022 8.668 1.00 0.00 H new ATOM 250 N LEU A 19 3.816 5.465 3.603 1.00 0.00 N ATOM 251 CA LEU A 19 2.718 5.687 2.668 1.00 0.00 C ATOM 252 C LEU A 19 1.584 6.461 3.333 1.00 0.00 C ATOM 253 O LEU A 19 0.497 6.592 2.774 1.00 0.00 O ATOM 254 CB LEU A 19 2.196 4.351 2.137 1.00 0.00 C ATOM 255 CG LEU A 19 1.229 4.430 0.955 1.00 0.00 C ATOM 256 CD1 LEU A 19 1.843 5.227 -0.185 1.00 0.00 C ATOM 257 CD2 LEU A 19 0.844 3.035 0.486 1.00 0.00 C ATOM 0 H LEU A 19 3.857 4.522 3.989 1.00 0.00 H new ATOM 0 HA LEU A 19 3.097 6.279 1.835 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.050 3.742 1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.698 3.828 2.953 1.00 0.00 H new ATOM 0 HG LEU A 19 0.325 4.943 1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.140 5.272 -1.017 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.067 6.238 0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.763 4.743 -0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.155 3.111 -0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.739 2.496 0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.361 2.497 1.302 1.00 0.00 H new ATOM 269 N GLY A 20 1.848 6.973 4.532 1.00 0.00 N ATOM 270 CA GLY A 20 0.840 7.729 5.252 1.00 0.00 C ATOM 271 C GLY A 20 -0.564 7.225 4.986 1.00 0.00 C ATOM 272 O GLY A 20 -1.471 8.010 4.708 1.00 0.00 O ATOM 0 H GLY A 20 2.741 6.878 5.016 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.045 7.675 6.321 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.906 8.779 4.967 1.00 0.00 H new ATOM 276 N VAL A 21 -0.745 5.911 5.071 1.00 0.00 N ATOM 277 CA VAL A 21 -2.049 5.303 4.836 1.00 0.00 C ATOM 278 C VAL A 21 -2.214 4.025 5.652 1.00 0.00 C ATOM 279 O VAL A 21 -1.236 3.348 5.970 1.00 0.00 O ATOM 280 CB VAL A 21 -2.257 4.977 3.345 1.00 0.00 C ATOM 281 CG1 VAL A 21 -1.631 3.635 2.999 1.00 0.00 C ATOM 282 CG2 VAL A 21 -3.739 4.989 3.000 1.00 0.00 C ATOM 0 H VAL A 21 -0.005 5.247 5.301 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.798 6.030 5.149 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.762 5.745 2.750 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.788 3.422 1.942 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.562 3.668 3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.094 2.852 3.600 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.868 4.757 1.943 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.259 4.243 3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.153 5.976 3.208 1.00 0.00 H new ATOM 292 N VAL A 22 -3.458 3.699 5.986 1.00 0.00 N ATOM 293 CA VAL A 22 -3.752 2.501 6.764 1.00 0.00 C ATOM 294 C VAL A 22 -4.718 1.586 6.019 1.00 0.00 C ATOM 295 O VAL A 22 -5.665 2.051 5.383 1.00 0.00 O ATOM 296 CB VAL A 22 -4.355 2.856 8.136 1.00 0.00 C ATOM 297 CG1 VAL A 22 -4.604 1.596 8.952 1.00 0.00 C ATOM 298 CG2 VAL A 22 -3.442 3.815 8.886 1.00 0.00 C ATOM 0 H VAL A 22 -4.279 4.248 5.730 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.806 1.982 6.915 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.313 3.351 7.976 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.030 1.866 9.918 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.299 0.948 8.418 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.662 1.070 9.106 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.883 4.056 9.853 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.469 3.348 9.037 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.319 4.729 8.306 1.00 0.00 H new ATOM 308 N ILE A 23 -4.472 0.283 6.101 1.00 0.00 N ATOM 309 CA ILE A 23 -5.321 -0.698 5.436 1.00 0.00 C ATOM 310 C ILE A 23 -5.929 -1.671 6.441 1.00 0.00 C ATOM 311 O ILE A 23 -5.387 -1.877 7.527 1.00 0.00 O ATOM 312 CB ILE A 23 -4.537 -1.495 4.377 1.00 0.00 C ATOM 313 CG1 ILE A 23 -3.372 -2.243 5.029 1.00 0.00 C ATOM 314 CG2 ILE A 23 -4.031 -0.567 3.283 1.00 0.00 C ATOM 315 CD1 ILE A 23 -2.994 -3.518 4.308 1.00 0.00 C ATOM 0 H ILE A 23 -3.692 -0.118 6.621 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.119 -0.142 4.944 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.207 -2.227 3.925 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.504 -1.585 5.066 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.635 -2.482 6.059 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.479 -1.145 2.542 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.877 -0.075 2.803 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.374 0.185 3.719 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.162 -3.995 4.825 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.848 -4.195 4.293 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.699 -3.284 3.285 1.00 0.00 H new ATOM 327 N VAL A 24 -7.057 -2.268 6.070 1.00 0.00 N ATOM 328 CA VAL A 24 -7.737 -3.222 6.938 1.00 0.00 C ATOM 329 C VAL A 24 -8.363 -4.352 6.128 1.00 0.00 C ATOM 330 O VAL A 24 -8.345 -4.330 4.897 1.00 0.00 O ATOM 331 CB VAL A 24 -8.833 -2.537 7.775 1.00 0.00 C ATOM 332 CG1 VAL A 24 -8.214 -1.708 8.890 1.00 0.00 C ATOM 333 CG2 VAL A 24 -9.720 -1.675 6.888 1.00 0.00 C ATOM 0 H VAL A 24 -7.519 -2.108 5.175 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.983 -3.634 7.608 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.454 -3.309 8.230 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -9.004 -1.232 9.471 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.625 -2.355 9.540 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.569 -0.943 8.459 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.489 -1.198 7.496 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.115 -0.909 6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.192 -2.299 6.129 1.00 0.00 H new ATOM 343 N GLU A 25 -8.917 -5.338 6.827 1.00 0.00 N ATOM 344 CA GLU A 25 -9.549 -6.477 6.171 1.00 0.00 C ATOM 345 C GLU A 25 -10.733 -6.027 5.320 1.00 0.00 C ATOM 346 O GLU A 25 -11.526 -5.183 5.738 1.00 0.00 O ATOM 347 CB GLU A 25 -10.013 -7.499 7.211 1.00 0.00 C ATOM 348 CG GLU A 25 -8.889 -8.359 7.764 1.00 0.00 C ATOM 349 CD GLU A 25 -8.673 -9.625 6.959 1.00 0.00 C ATOM 350 OE1 GLU A 25 -9.435 -9.854 5.997 1.00 0.00 O ATOM 351 OE2 GLU A 25 -7.741 -10.387 7.291 1.00 0.00 O ATOM 0 H GLU A 25 -8.941 -5.371 7.846 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.811 -6.943 5.518 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.495 -6.973 8.035 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -10.766 -8.146 6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.966 -7.779 7.777 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.114 -8.624 8.797 1.00 0.00 H new ATOM 358 N SER A 26 -10.844 -6.596 4.124 1.00 0.00 N ATOM 359 CA SER A 26 -11.928 -6.251 3.212 1.00 0.00 C ATOM 360 C SER A 26 -13.238 -6.894 3.657 1.00 0.00 C ATOM 361 O SER A 26 -13.948 -7.501 2.856 1.00 0.00 O ATOM 362 CB SER A 26 -11.586 -6.695 1.788 1.00 0.00 C ATOM 363 OG SER A 26 -10.523 -5.925 1.255 1.00 0.00 O ATOM 0 H SER A 26 -10.197 -7.298 3.764 1.00 0.00 H new ATOM 0 HA SER A 26 -12.052 -5.168 3.227 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.310 -7.750 1.789 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.465 -6.596 1.152 1.00 0.00 H new ATOM 0 HG SER A 26 -10.323 -6.229 0.345 1.00 0.00 H new ATOM 437 N LEU A 32 -13.034 -10.455 -4.116 1.00 0.00 N ATOM 438 CA LEU A 32 -11.657 -10.747 -3.732 1.00 0.00 C ATOM 439 C LEU A 32 -11.281 -10.007 -2.452 1.00 0.00 C ATOM 440 O LEU A 32 -10.873 -8.846 -2.474 1.00 0.00 O ATOM 441 CB LEU A 32 -10.699 -10.358 -4.859 1.00 0.00 C ATOM 442 CG LEU A 32 -10.613 -11.334 -6.033 1.00 0.00 C ATOM 443 CD1 LEU A 32 -9.953 -12.634 -5.599 1.00 0.00 C ATOM 444 CD2 LEU A 32 -11.997 -11.602 -6.606 1.00 0.00 C ATOM 0 HA LEU A 32 -11.576 -11.818 -3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.999 -9.383 -5.244 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.701 -10.240 -4.436 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.000 -10.882 -6.813 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.900 -13.316 -6.447 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.946 -12.427 -5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.539 -13.091 -4.802 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.917 -12.299 -7.441 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.633 -12.033 -5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.434 -10.666 -6.955 1.00 0.00 H new ATOM 456 N PRO A 33 -11.417 -10.696 -1.309 1.00 0.00 N ATOM 457 CA PRO A 33 -11.094 -10.125 0.002 1.00 0.00 C ATOM 458 C PRO A 33 -9.595 -9.919 0.191 1.00 0.00 C ATOM 459 O PRO A 33 -8.898 -10.789 0.715 1.00 0.00 O ATOM 460 CB PRO A 33 -11.616 -11.176 0.985 1.00 0.00 C ATOM 461 CG PRO A 33 -11.599 -12.453 0.219 1.00 0.00 C ATOM 462 CD PRO A 33 -11.897 -12.084 -1.208 1.00 0.00 C ATOM 0 HA PRO A 33 -11.536 -9.138 0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.984 -11.238 1.871 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -12.622 -10.933 1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.629 -12.944 0.301 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.343 -13.150 0.605 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.380 -12.740 -1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.962 -12.158 -1.428 1.00 0.00 H new ATOM 470 N THR A 34 -9.102 -8.761 -0.239 1.00 0.00 N ATOM 471 CA THR A 34 -7.686 -8.440 -0.118 1.00 0.00 C ATOM 472 C THR A 34 -7.438 -7.468 1.030 1.00 0.00 C ATOM 473 O THR A 34 -6.971 -7.861 2.099 1.00 0.00 O ATOM 474 CB THR A 34 -7.135 -7.830 -1.420 1.00 0.00 C ATOM 475 OG1 THR A 34 -7.788 -6.586 -1.693 1.00 0.00 O ATOM 476 CG2 THR A 34 -7.335 -8.781 -2.591 1.00 0.00 C ATOM 0 H THR A 34 -9.664 -8.030 -0.675 1.00 0.00 H new ATOM 0 HA THR A 34 -7.166 -9.377 0.084 1.00 0.00 H new ATOM 0 HB THR A 34 -6.066 -7.658 -1.290 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.185 -6.005 -2.202 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.938 -8.328 -3.499 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.812 -9.717 -2.393 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.399 -8.980 -2.720 1.00 0.00 H new ATOM 484 N VAL A 35 -7.754 -6.197 0.802 1.00 0.00 N ATOM 485 CA VAL A 35 -7.567 -5.169 1.818 1.00 0.00 C ATOM 486 C VAL A 35 -8.074 -3.816 1.331 1.00 0.00 C ATOM 487 O VAL A 35 -7.994 -3.504 0.142 1.00 0.00 O ATOM 488 CB VAL A 35 -6.085 -5.036 2.217 1.00 0.00 C ATOM 489 CG1 VAL A 35 -5.761 -5.960 3.381 1.00 0.00 C ATOM 490 CG2 VAL A 35 -5.185 -5.329 1.026 1.00 0.00 C ATOM 0 H VAL A 35 -8.141 -5.855 -0.078 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.144 -5.478 2.690 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.903 -4.010 2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.710 -5.853 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.383 -5.698 4.237 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.958 -6.992 3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.142 -5.230 1.325 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.367 -6.344 0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.401 -4.622 0.224 1.00 0.00 H new ATOM 500 N ILE A 36 -8.595 -3.017 2.256 1.00 0.00 N ATOM 501 CA ILE A 36 -9.113 -1.697 1.920 1.00 0.00 C ATOM 502 C ILE A 36 -8.561 -0.634 2.864 1.00 0.00 C ATOM 503 O ILE A 36 -8.150 -0.937 3.984 1.00 0.00 O ATOM 504 CB ILE A 36 -10.652 -1.666 1.974 1.00 0.00 C ATOM 505 CG1 ILE A 36 -11.150 -2.268 3.289 1.00 0.00 C ATOM 506 CG2 ILE A 36 -11.238 -2.415 0.786 1.00 0.00 C ATOM 507 CD1 ILE A 36 -12.629 -2.059 3.527 1.00 0.00 C ATOM 0 H ILE A 36 -8.669 -3.261 3.244 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.789 -1.480 0.902 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.982 -0.629 1.924 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.937 -3.337 3.294 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.591 -1.828 4.115 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.326 -2.385 0.838 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.905 -1.946 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.903 -3.452 0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.912 -2.512 4.477 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.846 -0.991 3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -13.196 -2.523 2.721 1.00 0.00 H new ATOM 519 N ILE A 37 -8.556 0.613 2.403 1.00 0.00 N ATOM 520 CA ILE A 37 -8.057 1.722 3.207 1.00 0.00 C ATOM 521 C ILE A 37 -8.976 1.998 4.393 1.00 0.00 C ATOM 522 O ILE A 37 -10.167 2.257 4.221 1.00 0.00 O ATOM 523 CB ILE A 37 -7.918 3.007 2.370 1.00 0.00 C ATOM 524 CG1 ILE A 37 -7.257 2.696 1.026 1.00 0.00 C ATOM 525 CG2 ILE A 37 -7.117 4.052 3.132 1.00 0.00 C ATOM 526 CD1 ILE A 37 -8.243 2.350 -0.068 1.00 0.00 C ATOM 0 H ILE A 37 -8.892 0.880 1.478 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.073 1.429 3.573 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.913 3.409 2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.667 3.557 0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.564 1.865 1.155 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.028 4.954 2.527 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.626 4.290 4.066 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.123 3.661 3.350 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.703 2.141 -0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.816 1.470 0.224 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.921 3.189 -0.225 1.00 0.00 H new ATOM 538 N ALA A 38 -8.414 1.942 5.596 1.00 0.00 N ATOM 539 CA ALA A 38 -9.181 2.190 6.810 1.00 0.00 C ATOM 540 C ALA A 38 -9.056 3.644 7.251 1.00 0.00 C ATOM 541 O ALA A 38 -9.929 4.172 7.938 1.00 0.00 O ATOM 542 CB ALA A 38 -8.725 1.257 7.922 1.00 0.00 C ATOM 0 H ALA A 38 -7.430 1.727 5.756 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.231 1.993 6.594 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.306 1.453 8.823 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.873 0.222 7.613 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.668 1.426 8.128 1.00 0.00 H new ATOM 548 N ASN A 39 -7.962 4.287 6.853 1.00 0.00 N ATOM 549 CA ASN A 39 -7.722 5.680 7.209 1.00 0.00 C ATOM 550 C ASN A 39 -6.532 6.242 6.437 1.00 0.00 C ATOM 551 O ASN A 39 -5.681 5.493 5.959 1.00 0.00 O ATOM 552 CB ASN A 39 -7.475 5.809 8.713 1.00 0.00 C ATOM 553 CG ASN A 39 -7.900 7.160 9.256 1.00 0.00 C ATOM 554 OD1 ASN A 39 -7.084 8.179 9.009 1.00 0.00 O flip ATOM 555 ND2 ASN A 39 -8.948 7.286 9.888 1.00 0.00 N flip ATOM 0 H ASN A 39 -7.228 3.865 6.284 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.609 6.254 6.943 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.019 5.023 9.236 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.416 5.655 8.919 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.544 6.475 10.054 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.221 8.201 10.246 1.00 0.00 H new ATOM 562 N MET A 40 -6.479 7.564 6.321 1.00 0.00 N ATOM 563 CA MET A 40 -5.392 8.226 5.609 1.00 0.00 C ATOM 564 C MET A 40 -4.674 9.220 6.516 1.00 0.00 C ATOM 565 O MET A 40 -5.310 9.985 7.241 1.00 0.00 O ATOM 566 CB MET A 40 -5.929 8.945 4.370 1.00 0.00 C ATOM 567 CG MET A 40 -6.152 8.023 3.182 1.00 0.00 C ATOM 568 SD MET A 40 -6.584 8.919 1.678 1.00 0.00 S ATOM 569 CE MET A 40 -8.097 8.084 1.209 1.00 0.00 C ATOM 0 H MET A 40 -7.176 8.199 6.711 1.00 0.00 H new ATOM 0 HA MET A 40 -4.678 7.464 5.297 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.870 9.433 4.623 1.00 0.00 H new ATOM 0 HB3 MET A 40 -5.229 9.730 4.084 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.249 7.439 3.006 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.947 7.316 3.420 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.223 8.139 0.128 1.00 0.00 H new ATOM 0 HE2 MET A 40 -8.046 7.039 1.515 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.944 8.564 1.698 1.00 0.00 H new ATOM 579 N MET A 41 -3.346 9.204 6.471 1.00 0.00 N ATOM 580 CA MET A 41 -2.542 10.105 7.289 1.00 0.00 C ATOM 581 C MET A 41 -2.852 11.561 6.957 1.00 0.00 C ATOM 582 O MET A 41 -3.048 11.916 5.794 1.00 0.00 O ATOM 583 CB MET A 41 -1.053 9.827 7.078 1.00 0.00 C ATOM 584 CG MET A 41 -0.171 10.362 8.195 1.00 0.00 C ATOM 585 SD MET A 41 -0.279 9.373 9.699 1.00 0.00 S ATOM 586 CE MET A 41 0.527 7.864 9.170 1.00 0.00 C ATOM 0 H MET A 41 -2.804 8.577 5.877 1.00 0.00 H new ATOM 0 HA MET A 41 -2.792 9.928 8.335 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.901 8.751 6.990 1.00 0.00 H new ATOM 0 HB3 MET A 41 -0.739 10.271 6.134 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.864 10.387 7.855 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.458 11.389 8.419 1.00 0.00 H new ATOM 0 HE1 MET A 41 -0.219 7.080 9.037 1.00 0.00 H new ATOM 0 HE2 MET A 41 1.042 8.039 8.225 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.249 7.553 9.925 1.00 0.00 H new ATOM 596 N HIS A 42 -2.895 12.401 7.986 1.00 0.00 N ATOM 597 CA HIS A 42 -3.180 13.820 7.804 1.00 0.00 C ATOM 598 C HIS A 42 -1.955 14.557 7.272 1.00 0.00 C ATOM 599 O HIS A 42 -1.241 15.219 8.024 1.00 0.00 O ATOM 600 CB HIS A 42 -3.632 14.445 9.124 1.00 0.00 C ATOM 601 CG HIS A 42 -5.008 14.028 9.544 1.00 0.00 C ATOM 602 ND1 HIS A 42 -5.955 14.917 10.009 1.00 0.00 N ATOM 603 CD2 HIS A 42 -5.596 12.809 9.565 1.00 0.00 C ATOM 604 CE1 HIS A 42 -7.065 14.262 10.300 1.00 0.00 C ATOM 605 NE2 HIS A 42 -6.874 12.982 10.039 1.00 0.00 N ATOM 0 H HIS A 42 -2.736 12.124 8.955 1.00 0.00 H new ATOM 0 HA HIS A 42 -3.983 13.912 7.073 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -2.924 14.173 9.907 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -3.603 15.531 9.031 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -5.145 11.875 9.265 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -7.974 14.699 10.686 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -7.563 12.241 10.168 1.00 0.00 H new ATOM 614 N GLY A 43 -1.716 14.436 5.969 1.00 0.00 N ATOM 615 CA GLY A 43 -0.576 15.095 5.359 1.00 0.00 C ATOM 616 C GLY A 43 0.400 14.113 4.743 1.00 0.00 C ATOM 617 O GLY A 43 1.541 14.463 4.448 1.00 0.00 O ATOM 0 H GLY A 43 -2.292 13.893 5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.927 15.784 4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.060 15.692 6.111 1.00 0.00 H new ATOM 621 N GLY A 44 -0.050 12.876 4.549 1.00 0.00 N ATOM 622 CA GLY A 44 0.805 11.859 3.967 1.00 0.00 C ATOM 623 C GLY A 44 0.721 11.827 2.454 1.00 0.00 C ATOM 624 O GLY A 44 0.008 12.616 1.834 1.00 0.00 O ATOM 0 H GLY A 44 -0.991 12.561 4.785 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.837 12.041 4.267 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.526 10.883 4.364 1.00 0.00 H new ATOM 628 N PRO A 45 1.464 10.897 1.835 1.00 0.00 N ATOM 629 CA PRO A 45 1.489 10.744 0.377 1.00 0.00 C ATOM 630 C PRO A 45 0.174 10.199 -0.170 1.00 0.00 C ATOM 631 O PRO A 45 -0.285 10.613 -1.234 1.00 0.00 O ATOM 632 CB PRO A 45 2.622 9.742 0.145 1.00 0.00 C ATOM 633 CG PRO A 45 2.706 8.965 1.413 1.00 0.00 C ATOM 634 CD PRO A 45 2.337 9.923 2.511 1.00 0.00 C ATOM 0 HA PRO A 45 1.635 11.697 -0.131 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.408 9.092 -0.704 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.562 10.250 -0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 45 2.027 8.113 1.394 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.710 8.569 1.562 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.820 9.419 3.327 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.218 10.402 2.939 1.00 0.00 H new ATOM 642 N ALA A 46 -0.427 9.268 0.564 1.00 0.00 N ATOM 643 CA ALA A 46 -1.690 8.669 0.152 1.00 0.00 C ATOM 644 C ALA A 46 -2.831 9.677 0.240 1.00 0.00 C ATOM 645 O ALA A 46 -3.681 9.743 -0.647 1.00 0.00 O ATOM 646 CB ALA A 46 -1.997 7.447 1.006 1.00 0.00 C ATOM 0 H ALA A 46 -0.059 8.913 1.447 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.594 8.358 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.943 7.009 0.688 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.200 6.713 0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.068 7.743 2.053 1.00 0.00 H new ATOM 652 N GLU A 47 -2.842 10.460 1.314 1.00 0.00 N ATOM 653 CA GLU A 47 -3.880 11.464 1.516 1.00 0.00 C ATOM 654 C GLU A 47 -3.781 12.567 0.467 1.00 0.00 C ATOM 655 O GLU A 47 -4.787 13.157 0.073 1.00 0.00 O ATOM 656 CB GLU A 47 -3.771 12.066 2.918 1.00 0.00 C ATOM 657 CG GLU A 47 -4.663 13.278 3.131 1.00 0.00 C ATOM 658 CD GLU A 47 -6.036 12.907 3.655 1.00 0.00 C ATOM 659 OE1 GLU A 47 -6.814 12.288 2.899 1.00 0.00 O ATOM 660 OE2 GLU A 47 -6.333 13.235 4.823 1.00 0.00 O ATOM 0 H GLU A 47 -2.144 10.419 2.057 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.849 10.975 1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.028 11.303 3.653 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.735 12.351 3.102 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.182 13.959 3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.771 13.815 2.189 1.00 0.00 H new ATOM 667 N LYS A 48 -2.560 12.842 0.019 1.00 0.00 N ATOM 668 CA LYS A 48 -2.328 13.874 -0.984 1.00 0.00 C ATOM 669 C LYS A 48 -2.487 13.310 -2.392 1.00 0.00 C ATOM 670 O LYS A 48 -2.950 14.001 -3.300 1.00 0.00 O ATOM 671 CB LYS A 48 -0.928 14.470 -0.817 1.00 0.00 C ATOM 672 CG LYS A 48 -0.867 15.611 0.183 1.00 0.00 C ATOM 673 CD LYS A 48 0.562 16.069 0.422 1.00 0.00 C ATOM 674 CE LYS A 48 1.272 15.176 1.428 1.00 0.00 C ATOM 675 NZ LYS A 48 2.601 15.725 1.815 1.00 0.00 N ATOM 0 H LYS A 48 -1.716 12.364 0.335 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.070 14.659 -0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.243 13.684 -0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.577 14.827 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.462 16.448 -0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.310 15.293 1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.109 16.064 -0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.560 17.097 0.784 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.652 15.066 2.317 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.400 14.180 1.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.773 15.540 2.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.344 15.268 1.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.616 16.751 1.644 1.00 0.00 H new ATOM 689 N SER A 49 -2.103 12.049 -2.567 1.00 0.00 N ATOM 690 CA SER A 49 -2.201 11.393 -3.865 1.00 0.00 C ATOM 691 C SER A 49 -3.623 11.478 -4.410 1.00 0.00 C ATOM 692 O SER A 49 -3.831 11.697 -5.603 1.00 0.00 O ATOM 693 CB SER A 49 -1.772 9.929 -3.754 1.00 0.00 C ATOM 694 OG SER A 49 -2.511 9.256 -2.749 1.00 0.00 O ATOM 0 H SER A 49 -1.721 11.462 -1.826 1.00 0.00 H new ATOM 0 HA SER A 49 -1.534 11.908 -4.556 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.918 9.430 -4.712 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.708 9.875 -3.525 1.00 0.00 H new ATOM 0 HG SER A 49 -2.941 9.914 -2.164 1.00 0.00 H new ATOM 700 N GLY A 50 -4.601 11.302 -3.526 1.00 0.00 N ATOM 701 CA GLY A 50 -5.992 11.361 -3.936 1.00 0.00 C ATOM 702 C GLY A 50 -6.346 10.285 -4.942 1.00 0.00 C ATOM 703 O GLY A 50 -7.390 10.350 -5.592 1.00 0.00 O ATOM 0 H GLY A 50 -4.454 11.120 -2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.631 11.258 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.199 12.340 -4.368 1.00 0.00 H new ATOM 707 N LYS A 51 -5.475 9.290 -5.074 1.00 0.00 N ATOM 708 CA LYS A 51 -5.700 8.194 -6.009 1.00 0.00 C ATOM 709 C LYS A 51 -6.664 7.168 -5.422 1.00 0.00 C ATOM 710 O LYS A 51 -7.373 6.477 -6.155 1.00 0.00 O ATOM 711 CB LYS A 51 -4.373 7.518 -6.363 1.00 0.00 C ATOM 712 CG LYS A 51 -3.312 8.485 -6.859 1.00 0.00 C ATOM 713 CD LYS A 51 -3.356 8.635 -8.370 1.00 0.00 C ATOM 714 CE LYS A 51 -4.265 9.780 -8.790 1.00 0.00 C ATOM 715 NZ LYS A 51 -4.361 9.897 -10.272 1.00 0.00 N ATOM 0 H LYS A 51 -4.606 9.220 -4.545 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.144 8.607 -6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.995 6.996 -5.484 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.552 6.764 -7.129 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.459 9.459 -6.392 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.326 8.132 -6.556 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.349 8.811 -8.749 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.708 7.706 -8.819 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.260 9.626 -8.373 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.887 10.715 -8.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.989 10.689 -10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.415 10.070 -10.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.746 9.015 -10.666 1.00 0.00 H new ATOM 729 N LEU A 52 -6.686 7.074 -4.097 1.00 0.00 N ATOM 730 CA LEU A 52 -7.566 6.133 -3.411 1.00 0.00 C ATOM 731 C LEU A 52 -8.598 6.870 -2.564 1.00 0.00 C ATOM 732 O LEU A 52 -8.604 8.099 -2.506 1.00 0.00 O ATOM 733 CB LEU A 52 -6.746 5.189 -2.530 1.00 0.00 C ATOM 734 CG LEU A 52 -5.429 5.747 -1.991 1.00 0.00 C ATOM 735 CD1 LEU A 52 -4.426 5.932 -3.120 1.00 0.00 C ATOM 736 CD2 LEU A 52 -5.665 7.063 -1.265 1.00 0.00 C ATOM 0 H LEU A 52 -6.105 7.637 -3.476 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.094 5.550 -4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.363 4.887 -1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.528 4.288 -3.103 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.017 5.031 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.494 6.330 -2.718 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.234 4.971 -3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.830 6.628 -3.855 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.717 7.446 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -6.100 7.786 -1.955 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.348 6.901 -0.431 1.00 0.00 H new ATOM 748 N ASN A 53 -9.468 6.111 -1.907 1.00 0.00 N ATOM 749 CA ASN A 53 -10.504 6.692 -1.061 1.00 0.00 C ATOM 750 C ASN A 53 -10.952 5.701 0.009 1.00 0.00 C ATOM 751 O ASN A 53 -11.074 4.504 -0.252 1.00 0.00 O ATOM 752 CB ASN A 53 -11.703 7.120 -1.909 1.00 0.00 C ATOM 753 CG ASN A 53 -11.304 7.511 -3.319 1.00 0.00 C ATOM 754 OD1 ASN A 53 -10.710 6.573 -4.047 1.00 0.00 O flip ATOM 755 ND2 ASN A 53 -11.528 8.643 -3.748 1.00 0.00 N flip ATOM 0 H ASN A 53 -9.476 5.092 -1.944 1.00 0.00 H new ATOM 0 HA ASN A 53 -10.085 7.569 -0.567 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.424 6.304 -1.952 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.202 7.962 -1.429 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -11.987 9.332 -3.153 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -11.254 8.892 -4.699 1.00 0.00 H new ATOM 762 N ILE A 54 -11.196 6.209 1.212 1.00 0.00 N ATOM 763 CA ILE A 54 -11.632 5.369 2.321 1.00 0.00 C ATOM 764 C ILE A 54 -12.692 4.369 1.870 1.00 0.00 C ATOM 765 O ILE A 54 -13.832 4.739 1.594 1.00 0.00 O ATOM 766 CB ILE A 54 -12.199 6.213 3.478 1.00 0.00 C ATOM 767 CG1 ILE A 54 -11.143 7.197 3.984 1.00 0.00 C ATOM 768 CG2 ILE A 54 -12.676 5.312 4.607 1.00 0.00 C ATOM 769 CD1 ILE A 54 -9.963 6.527 4.654 1.00 0.00 C ATOM 0 H ILE A 54 -11.099 7.198 1.444 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.752 4.830 2.672 1.00 0.00 H new ATOM 0 HB ILE A 54 -13.052 6.782 3.109 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.784 7.794 3.146 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.608 7.885 4.690 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -13.074 5.923 5.417 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -13.457 4.647 4.237 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.840 4.719 4.977 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -9.255 7.286 4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -10.310 5.952 5.513 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -9.473 5.860 3.945 1.00 0.00 H new ATOM 781 N GLY A 55 -12.307 3.098 1.799 1.00 0.00 N ATOM 782 CA GLY A 55 -13.236 2.064 1.382 1.00 0.00 C ATOM 783 C GLY A 55 -12.714 1.252 0.213 1.00 0.00 C ATOM 784 O GLY A 55 -13.031 0.070 0.078 1.00 0.00 O ATOM 0 H GLY A 55 -11.369 2.766 2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.435 1.399 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.186 2.523 1.106 1.00 0.00 H new ATOM 788 N ASP A 56 -11.913 1.888 -0.635 1.00 0.00 N ATOM 789 CA ASP A 56 -11.346 1.217 -1.800 1.00 0.00 C ATOM 790 C ASP A 56 -10.464 0.047 -1.377 1.00 0.00 C ATOM 791 O ASP A 56 -9.915 0.038 -0.275 1.00 0.00 O ATOM 792 CB ASP A 56 -10.536 2.206 -2.640 1.00 0.00 C ATOM 793 CG ASP A 56 -11.370 2.870 -3.717 1.00 0.00 C ATOM 794 OD1 ASP A 56 -12.372 3.529 -3.368 1.00 0.00 O ATOM 795 OD2 ASP A 56 -11.022 2.732 -4.908 1.00 0.00 O ATOM 0 H ASP A 56 -11.642 2.866 -0.538 1.00 0.00 H new ATOM 0 HA ASP A 56 -12.168 0.829 -2.402 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.114 2.971 -1.988 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.699 1.684 -3.103 1.00 0.00 H new ATOM 800 N GLN A 57 -10.333 -0.938 -2.260 1.00 0.00 N ATOM 801 CA GLN A 57 -9.518 -2.114 -1.976 1.00 0.00 C ATOM 802 C GLN A 57 -8.334 -2.199 -2.933 1.00 0.00 C ATOM 803 O GLN A 57 -8.385 -1.677 -4.047 1.00 0.00 O ATOM 804 CB GLN A 57 -10.365 -3.384 -2.079 1.00 0.00 C ATOM 805 CG GLN A 57 -10.356 -4.010 -3.464 1.00 0.00 C ATOM 806 CD GLN A 57 -11.527 -4.947 -3.689 1.00 0.00 C ATOM 807 OE1 GLN A 57 -11.343 -6.217 -3.347 1.00 0.00 O flip ATOM 808 NE2 GLN A 57 -12.584 -4.534 -4.165 1.00 0.00 N flip ATOM 0 H GLN A 57 -10.780 -0.945 -3.177 1.00 0.00 H new ATOM 0 HA GLN A 57 -9.134 -2.023 -0.960 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -9.999 -4.114 -1.357 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -11.393 -3.149 -1.802 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.378 -3.221 -4.215 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -9.425 -4.558 -3.605 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -12.681 -3.550 -4.413 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -13.363 -5.176 -4.311 1.00 0.00 H new ATOM 817 N ILE A 58 -7.269 -2.860 -2.491 1.00 0.00 N ATOM 818 CA ILE A 58 -6.072 -3.014 -3.309 1.00 0.00 C ATOM 819 C ILE A 58 -5.940 -4.442 -3.826 1.00 0.00 C ATOM 820 O ILE A 58 -5.703 -5.372 -3.055 1.00 0.00 O ATOM 821 CB ILE A 58 -4.801 -2.644 -2.522 1.00 0.00 C ATOM 822 CG1 ILE A 58 -5.013 -1.340 -1.752 1.00 0.00 C ATOM 823 CG2 ILE A 58 -3.612 -2.522 -3.463 1.00 0.00 C ATOM 824 CD1 ILE A 58 -3.893 -1.018 -0.787 1.00 0.00 C ATOM 0 H ILE A 58 -7.211 -3.297 -1.571 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.177 -2.333 -4.154 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.592 -3.438 -1.805 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -5.116 -0.520 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.951 -1.402 -1.200 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.721 -2.260 -2.892 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.451 -3.473 -3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.811 -1.745 -4.202 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -4.111 -0.080 -0.276 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.804 -1.819 -0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.956 -0.923 -1.336 1.00 0.00 H new ATOM 836 N MET A 59 -6.092 -4.609 -5.136 1.00 0.00 N ATOM 837 CA MET A 59 -5.986 -5.924 -5.756 1.00 0.00 C ATOM 838 C MET A 59 -4.574 -6.482 -5.609 1.00 0.00 C ATOM 839 O MET A 59 -4.391 -7.663 -5.313 1.00 0.00 O ATOM 840 CB MET A 59 -6.365 -5.845 -7.236 1.00 0.00 C ATOM 841 CG MET A 59 -7.854 -6.009 -7.492 1.00 0.00 C ATOM 842 SD MET A 59 -8.320 -7.722 -7.807 1.00 0.00 S ATOM 843 CE MET A 59 -8.826 -8.242 -6.169 1.00 0.00 C ATOM 0 H MET A 59 -6.289 -3.850 -5.788 1.00 0.00 H new ATOM 0 HA MET A 59 -6.677 -6.596 -5.247 1.00 0.00 H new ATOM 0 HB2 MET A 59 -6.040 -4.884 -7.635 1.00 0.00 H new ATOM 0 HB3 MET A 59 -5.824 -6.617 -7.783 1.00 0.00 H new ATOM 0 HG2 MET A 59 -8.410 -5.638 -6.631 1.00 0.00 H new ATOM 0 HG3 MET A 59 -8.142 -5.395 -8.346 1.00 0.00 H new ATOM 0 HE1 MET A 59 -8.521 -9.276 -6.005 1.00 0.00 H new ATOM 0 HE2 MET A 59 -8.355 -7.602 -5.423 1.00 0.00 H new ATOM 0 HE3 MET A 59 -9.910 -8.165 -6.081 1.00 0.00 H new ATOM 853 N SER A 60 -3.579 -5.626 -5.818 1.00 0.00 N ATOM 854 CA SER A 60 -2.184 -6.035 -5.713 1.00 0.00 C ATOM 855 C SER A 60 -1.283 -4.832 -5.449 1.00 0.00 C ATOM 856 O SER A 60 -1.738 -3.688 -5.464 1.00 0.00 O ATOM 857 CB SER A 60 -1.741 -6.747 -6.993 1.00 0.00 C ATOM 858 OG SER A 60 -1.969 -5.936 -8.132 1.00 0.00 O ATOM 0 H SER A 60 -3.713 -4.645 -6.061 1.00 0.00 H new ATOM 0 HA SER A 60 -2.096 -6.724 -4.873 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.682 -6.996 -6.926 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.284 -7.686 -7.097 1.00 0.00 H new ATOM 0 HG SER A 60 -1.676 -6.412 -8.937 1.00 0.00 H new ATOM 864 N ILE A 61 -0.004 -5.100 -5.208 1.00 0.00 N ATOM 865 CA ILE A 61 0.960 -4.040 -4.942 1.00 0.00 C ATOM 866 C ILE A 61 2.222 -4.222 -5.779 1.00 0.00 C ATOM 867 O ILE A 61 3.078 -5.045 -5.458 1.00 0.00 O ATOM 868 CB ILE A 61 1.349 -3.993 -3.452 1.00 0.00 C ATOM 869 CG1 ILE A 61 0.174 -3.486 -2.613 1.00 0.00 C ATOM 870 CG2 ILE A 61 2.571 -3.110 -3.251 1.00 0.00 C ATOM 871 CD1 ILE A 61 0.290 -3.828 -1.144 1.00 0.00 C ATOM 0 H ILE A 61 0.388 -6.041 -5.192 1.00 0.00 H new ATOM 0 HA ILE A 61 0.478 -3.101 -5.213 1.00 0.00 H new ATOM 0 HB ILE A 61 1.597 -5.002 -3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.101 -2.404 -2.721 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.751 -3.909 -3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.833 -3.087 -2.193 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.407 -3.511 -3.824 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.349 -2.099 -3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.577 -3.438 -0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.333 -4.911 -1.025 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.198 -3.382 -0.737 1.00 0.00 H new ATOM 883 N ASN A 62 2.330 -3.447 -6.853 1.00 0.00 N ATOM 884 CA ASN A 62 3.488 -3.522 -7.736 1.00 0.00 C ATOM 885 C ASN A 62 3.583 -4.895 -8.394 1.00 0.00 C ATOM 886 O ASN A 62 4.665 -5.340 -8.774 1.00 0.00 O ATOM 887 CB ASN A 62 4.771 -3.229 -6.956 1.00 0.00 C ATOM 888 CG ASN A 62 5.104 -1.749 -6.925 1.00 0.00 C ATOM 889 OD1 ASN A 62 4.610 -0.974 -7.743 1.00 0.00 O ATOM 890 ND2 ASN A 62 5.946 -1.352 -5.978 1.00 0.00 N ATOM 0 H ASN A 62 1.630 -2.760 -7.133 1.00 0.00 H new ATOM 0 HA ASN A 62 3.366 -2.772 -8.517 1.00 0.00 H new ATOM 0 HB2 ASN A 62 4.664 -3.596 -5.935 1.00 0.00 H new ATOM 0 HB3 ASN A 62 5.600 -3.776 -7.406 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.208 -0.369 -5.908 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.331 -2.030 -5.321 1.00 0.00 H new ATOM 897 N GLY A 63 2.440 -5.562 -8.526 1.00 0.00 N ATOM 898 CA GLY A 63 2.415 -6.877 -9.139 1.00 0.00 C ATOM 899 C GLY A 63 2.380 -7.994 -8.114 1.00 0.00 C ATOM 900 O GLY A 63 2.574 -9.162 -8.451 1.00 0.00 O ATOM 0 H GLY A 63 1.531 -5.215 -8.219 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.542 -6.956 -9.787 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.294 -6.996 -9.772 1.00 0.00 H new ATOM 904 N THR A 64 2.135 -7.634 -6.858 1.00 0.00 N ATOM 905 CA THR A 64 2.078 -8.614 -5.780 1.00 0.00 C ATOM 906 C THR A 64 0.662 -8.746 -5.232 1.00 0.00 C ATOM 907 O THR A 64 0.272 -8.026 -4.312 1.00 0.00 O ATOM 908 CB THR A 64 3.029 -8.237 -4.629 1.00 0.00 C ATOM 909 OG1 THR A 64 4.381 -8.208 -5.100 1.00 0.00 O ATOM 910 CG2 THR A 64 2.908 -9.229 -3.481 1.00 0.00 C ATOM 0 H THR A 64 1.973 -6.671 -6.562 1.00 0.00 H new ATOM 0 HA THR A 64 2.391 -9.569 -6.203 1.00 0.00 H new ATOM 0 HB THR A 64 2.750 -7.248 -4.265 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.979 -7.966 -4.363 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.589 -8.943 -2.679 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.885 -9.228 -3.106 1.00 0.00 H new ATOM 0 HG23 THR A 64 3.164 -10.228 -3.835 1.00 0.00 H new ATOM 918 N SER A 65 -0.104 -9.671 -5.801 1.00 0.00 N ATOM 919 CA SER A 65 -1.479 -9.896 -5.371 1.00 0.00 C ATOM 920 C SER A 65 -1.549 -10.097 -3.860 1.00 0.00 C ATOM 921 O SER A 65 -0.681 -10.737 -3.266 1.00 0.00 O ATOM 922 CB SER A 65 -2.068 -11.113 -6.087 1.00 0.00 C ATOM 923 OG SER A 65 -3.435 -11.287 -5.757 1.00 0.00 O ATOM 0 H SER A 65 0.204 -10.277 -6.561 1.00 0.00 H new ATOM 0 HA SER A 65 -2.064 -9.014 -5.631 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.964 -10.990 -7.165 1.00 0.00 H new ATOM 0 HB3 SER A 65 -1.508 -12.007 -5.812 1.00 0.00 H new ATOM 0 HG SER A 65 -3.764 -10.489 -5.293 1.00 0.00 H new ATOM 929 N LEU A 66 -2.589 -9.546 -3.244 1.00 0.00 N ATOM 930 CA LEU A 66 -2.775 -9.664 -1.802 1.00 0.00 C ATOM 931 C LEU A 66 -3.935 -10.600 -1.477 1.00 0.00 C ATOM 932 O LEU A 66 -3.973 -11.210 -0.408 1.00 0.00 O ATOM 933 CB LEU A 66 -3.028 -8.287 -1.186 1.00 0.00 C ATOM 934 CG LEU A 66 -2.193 -7.136 -1.749 1.00 0.00 C ATOM 935 CD1 LEU A 66 -2.780 -5.797 -1.332 1.00 0.00 C ATOM 936 CD2 LEU A 66 -0.747 -7.253 -1.291 1.00 0.00 C ATOM 0 H LEU A 66 -3.316 -9.013 -3.721 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.864 -10.084 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.082 -8.042 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.845 -8.352 -0.113 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.214 -7.195 -2.837 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -2.173 -4.990 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.799 -5.713 -1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.790 -5.727 -0.244 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.167 -6.426 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.706 -7.220 -0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.330 -8.197 -1.641 1.00 0.00 H new ATOM 948 N VAL A 67 -4.878 -10.710 -2.407 1.00 0.00 N ATOM 949 CA VAL A 67 -6.038 -11.574 -2.221 1.00 0.00 C ATOM 950 C VAL A 67 -5.639 -12.899 -1.581 1.00 0.00 C ATOM 951 O VAL A 67 -4.799 -13.627 -2.109 1.00 0.00 O ATOM 952 CB VAL A 67 -6.749 -11.855 -3.558 1.00 0.00 C ATOM 953 CG1 VAL A 67 -5.777 -12.452 -4.564 1.00 0.00 C ATOM 954 CG2 VAL A 67 -7.940 -12.776 -3.344 1.00 0.00 C ATOM 0 H VAL A 67 -4.862 -10.212 -3.297 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.723 -11.046 -1.558 1.00 0.00 H new ATOM 0 HB VAL A 67 -7.117 -10.911 -3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -6.297 -12.644 -5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -4.959 -11.753 -4.739 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -5.377 -13.388 -4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -8.431 -12.964 -4.299 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -7.598 -13.720 -2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.646 -12.305 -2.660 1.00 0.00 H new ATOM 964 N GLY A 68 -6.248 -13.207 -0.440 1.00 0.00 N ATOM 965 CA GLY A 68 -5.944 -14.445 0.253 1.00 0.00 C ATOM 966 C GLY A 68 -4.977 -14.243 1.402 1.00 0.00 C ATOM 967 O GLY A 68 -5.116 -14.864 2.457 1.00 0.00 O ATOM 0 H GLY A 68 -6.947 -12.621 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.868 -14.882 0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.520 -15.159 -0.453 1.00 0.00 H new ATOM 971 N LEU A 69 -3.993 -13.374 1.200 1.00 0.00 N ATOM 972 CA LEU A 69 -2.997 -13.092 2.228 1.00 0.00 C ATOM 973 C LEU A 69 -3.644 -12.452 3.452 1.00 0.00 C ATOM 974 O LEU A 69 -4.655 -11.756 3.358 1.00 0.00 O ATOM 975 CB LEU A 69 -1.908 -12.173 1.673 1.00 0.00 C ATOM 976 CG LEU A 69 -0.939 -12.807 0.674 1.00 0.00 C ATOM 977 CD1 LEU A 69 0.065 -11.778 0.177 1.00 0.00 C ATOM 978 CD2 LEU A 69 -0.223 -13.993 1.304 1.00 0.00 C ATOM 0 H LEU A 69 -3.863 -12.852 0.333 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.546 -14.037 2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.390 -11.322 1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.330 -11.781 2.510 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.512 -13.167 -0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.746 -12.248 -0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.464 -10.961 -0.314 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.633 -11.387 1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.462 -14.432 0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.338 -13.658 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.956 -14.740 1.609 1.00 0.00 H new ATOM 990 N PRO A 70 -3.047 -12.690 4.630 1.00 0.00 N ATOM 991 CA PRO A 70 -3.546 -12.143 5.895 1.00 0.00 C ATOM 992 C PRO A 70 -3.352 -10.634 5.991 1.00 0.00 C ATOM 993 O PRO A 70 -2.485 -10.066 5.326 1.00 0.00 O ATOM 994 CB PRO A 70 -2.699 -12.859 6.950 1.00 0.00 C ATOM 995 CG PRO A 70 -1.443 -13.229 6.239 1.00 0.00 C ATOM 996 CD PRO A 70 -1.839 -13.511 4.817 1.00 0.00 C ATOM 0 HA PRO A 70 -4.618 -12.299 6.011 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.495 -12.210 7.802 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.210 -13.741 7.336 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -0.714 -12.420 6.288 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.979 -14.103 6.696 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -1.051 -13.232 4.118 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.044 -14.570 4.660 1.00 0.00 H new ATOM 1004 N LEU A 71 -4.164 -9.990 6.822 1.00 0.00 N ATOM 1005 CA LEU A 71 -4.082 -8.545 7.005 1.00 0.00 C ATOM 1006 C LEU A 71 -2.687 -8.133 7.467 1.00 0.00 C ATOM 1007 O LEU A 71 -2.175 -7.087 7.071 1.00 0.00 O ATOM 1008 CB LEU A 71 -5.126 -8.079 8.021 1.00 0.00 C ATOM 1009 CG LEU A 71 -5.221 -6.569 8.243 1.00 0.00 C ATOM 1010 CD1 LEU A 71 -5.548 -5.858 6.939 1.00 0.00 C ATOM 1011 CD2 LEU A 71 -6.264 -6.250 9.303 1.00 0.00 C ATOM 0 H LEU A 71 -4.887 -10.445 7.380 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.282 -8.070 6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -6.103 -8.441 7.700 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.909 -8.554 8.978 1.00 0.00 H new ATOM 0 HG LEU A 71 -4.254 -6.211 8.596 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -5.612 -4.784 7.116 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.765 -6.059 6.208 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.502 -6.220 6.557 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.318 -5.171 9.448 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.236 -6.622 8.980 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.986 -6.729 10.242 1.00 0.00 H new ATOM 1023 N SER A 72 -2.078 -8.965 8.306 1.00 0.00 N ATOM 1024 CA SER A 72 -0.743 -8.687 8.823 1.00 0.00 C ATOM 1025 C SER A 72 0.285 -8.677 7.696 1.00 0.00 C ATOM 1026 O SER A 72 1.106 -7.765 7.596 1.00 0.00 O ATOM 1027 CB SER A 72 -0.354 -9.729 9.874 1.00 0.00 C ATOM 1028 OG SER A 72 -1.201 -9.650 11.008 1.00 0.00 O ATOM 0 H SER A 72 -2.488 -9.837 8.642 1.00 0.00 H new ATOM 0 HA SER A 72 -0.757 -7.701 9.287 1.00 0.00 H new ATOM 0 HB2 SER A 72 -0.414 -10.727 9.440 1.00 0.00 H new ATOM 0 HB3 SER A 72 0.681 -9.575 10.178 1.00 0.00 H new ATOM 0 HG SER A 72 -0.933 -10.327 11.664 1.00 0.00 H new ATOM 1034 N THR A 73 0.234 -9.700 6.848 1.00 0.00 N ATOM 1035 CA THR A 73 1.161 -9.811 5.728 1.00 0.00 C ATOM 1036 C THR A 73 0.963 -8.671 4.736 1.00 0.00 C ATOM 1037 O THR A 73 1.900 -7.933 4.429 1.00 0.00 O ATOM 1038 CB THR A 73 0.993 -11.153 4.991 1.00 0.00 C ATOM 1039 OG1 THR A 73 1.448 -12.228 5.821 1.00 0.00 O ATOM 1040 CG2 THR A 73 1.769 -11.153 3.683 1.00 0.00 C ATOM 0 H THR A 73 -0.439 -10.463 6.916 1.00 0.00 H new ATOM 0 HA THR A 73 2.167 -9.757 6.144 1.00 0.00 H new ATOM 0 HB THR A 73 -0.065 -11.289 4.767 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.314 -11.993 6.763 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.635 -12.111 3.181 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.401 -10.352 3.042 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.828 -10.996 3.888 1.00 0.00 H new ATOM 1048 N CYS A 74 -0.261 -8.532 4.238 1.00 0.00 N ATOM 1049 CA CYS A 74 -0.581 -7.480 3.280 1.00 0.00 C ATOM 1050 C CYS A 74 -0.010 -6.140 3.731 1.00 0.00 C ATOM 1051 O CYS A 74 0.552 -5.393 2.930 1.00 0.00 O ATOM 1052 CB CYS A 74 -2.096 -7.369 3.101 1.00 0.00 C ATOM 1053 SG CYS A 74 -2.888 -8.893 2.537 1.00 0.00 S ATOM 0 H CYS A 74 -1.047 -9.134 4.482 1.00 0.00 H new ATOM 0 HA CYS A 74 -0.127 -7.743 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -2.542 -7.070 4.050 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -2.309 -6.575 2.385 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.905 -9.758 3.507 1.00 0.00 H new ATOM 1059 N GLN A 75 -0.159 -5.843 5.018 1.00 0.00 N ATOM 1060 CA GLN A 75 0.340 -4.591 5.575 1.00 0.00 C ATOM 1061 C GLN A 75 1.856 -4.498 5.433 1.00 0.00 C ATOM 1062 O GLN A 75 2.391 -3.459 5.046 1.00 0.00 O ATOM 1063 CB GLN A 75 -0.054 -4.470 7.048 1.00 0.00 C ATOM 1064 CG GLN A 75 -1.496 -4.039 7.258 1.00 0.00 C ATOM 1065 CD GLN A 75 -1.821 -3.779 8.716 1.00 0.00 C ATOM 1066 OE1 GLN A 75 -0.969 -3.935 9.591 1.00 0.00 O ATOM 1067 NE2 GLN A 75 -3.059 -3.378 8.984 1.00 0.00 N ATOM 0 H GLN A 75 -0.621 -6.452 5.694 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.110 -3.770 5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 75 0.104 -5.431 7.538 1.00 0.00 H new ATOM 0 HB3 GLN A 75 0.606 -3.751 7.534 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.689 -3.135 6.680 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.162 -4.812 6.873 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.733 -3.262 8.227 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -3.336 -3.186 9.947 1.00 0.00 H new ATOM 1076 N SER A 76 2.543 -5.592 5.748 1.00 0.00 N ATOM 1077 CA SER A 76 3.998 -5.633 5.660 1.00 0.00 C ATOM 1078 C SER A 76 4.468 -5.241 4.262 1.00 0.00 C ATOM 1079 O SER A 76 5.406 -4.458 4.108 1.00 0.00 O ATOM 1080 CB SER A 76 4.512 -7.030 6.010 1.00 0.00 C ATOM 1081 OG SER A 76 5.831 -6.974 6.524 1.00 0.00 O ATOM 0 H SER A 76 2.115 -6.461 6.066 1.00 0.00 H new ATOM 0 HA SER A 76 4.401 -4.916 6.375 1.00 0.00 H new ATOM 0 HB2 SER A 76 3.851 -7.490 6.745 1.00 0.00 H new ATOM 0 HB3 SER A 76 4.491 -7.662 5.122 1.00 0.00 H new ATOM 0 HG SER A 76 6.136 -7.880 6.742 1.00 0.00 H new ATOM 1087 N ILE A 77 3.810 -5.791 3.247 1.00 0.00 N ATOM 1088 CA ILE A 77 4.160 -5.498 1.863 1.00 0.00 C ATOM 1089 C ILE A 77 4.078 -4.002 1.579 1.00 0.00 C ATOM 1090 O ILE A 77 4.743 -3.494 0.676 1.00 0.00 O ATOM 1091 CB ILE A 77 3.240 -6.247 0.880 1.00 0.00 C ATOM 1092 CG1 ILE A 77 3.338 -7.757 1.105 1.00 0.00 C ATOM 1093 CG2 ILE A 77 3.601 -5.895 -0.556 1.00 0.00 C ATOM 1094 CD1 ILE A 77 2.133 -8.522 0.605 1.00 0.00 C ATOM 0 H ILE A 77 3.032 -6.442 3.357 1.00 0.00 H new ATOM 0 HA ILE A 77 5.186 -5.836 1.719 1.00 0.00 H new ATOM 0 HB ILE A 77 2.211 -5.938 1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.230 -8.133 0.605 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.464 -7.950 2.170 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.942 -6.432 -1.239 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.484 -4.822 -0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.635 -6.179 -0.751 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.272 -9.586 0.798 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.240 -8.173 1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.018 -8.359 -0.467 1.00 0.00 H new ATOM 1106 N ILE A 78 3.261 -3.302 2.358 1.00 0.00 N ATOM 1107 CA ILE A 78 3.094 -1.863 2.193 1.00 0.00 C ATOM 1108 C ILE A 78 4.143 -1.094 2.989 1.00 0.00 C ATOM 1109 O ILE A 78 4.418 0.073 2.710 1.00 0.00 O ATOM 1110 CB ILE A 78 1.692 -1.404 2.634 1.00 0.00 C ATOM 1111 CG1 ILE A 78 0.622 -2.026 1.734 1.00 0.00 C ATOM 1112 CG2 ILE A 78 1.599 0.114 2.606 1.00 0.00 C ATOM 1113 CD1 ILE A 78 -0.702 -2.246 2.432 1.00 0.00 C ATOM 0 H ILE A 78 2.704 -3.708 3.110 1.00 0.00 H new ATOM 0 HA ILE A 78 3.219 -1.650 1.131 1.00 0.00 H new ATOM 0 HB ILE A 78 1.520 -1.740 3.657 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.465 -1.380 0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 78 0.987 -2.981 1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.602 0.423 2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 78 2.341 0.537 3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 78 1.788 0.471 1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -1.412 -2.689 1.734 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.560 -2.916 3.279 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -1.090 -1.291 2.786 1.00 0.00 H new ATOM 1125 N LYS A 79 4.727 -1.755 3.982 1.00 0.00 N ATOM 1126 CA LYS A 79 5.748 -1.136 4.819 1.00 0.00 C ATOM 1127 C LYS A 79 7.070 -1.020 4.067 1.00 0.00 C ATOM 1128 O LYS A 79 7.901 -0.168 4.380 1.00 0.00 O ATOM 1129 CB LYS A 79 5.947 -1.948 6.101 1.00 0.00 C ATOM 1130 CG LYS A 79 4.840 -1.753 7.122 1.00 0.00 C ATOM 1131 CD LYS A 79 4.994 -2.702 8.299 1.00 0.00 C ATOM 1132 CE LYS A 79 3.675 -2.903 9.029 1.00 0.00 C ATOM 1133 NZ LYS A 79 3.646 -4.191 9.776 1.00 0.00 N ATOM 0 H LYS A 79 4.510 -2.721 4.227 1.00 0.00 H new ATOM 0 HA LYS A 79 5.410 -0.133 5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 79 6.012 -3.006 5.845 1.00 0.00 H new ATOM 0 HB3 LYS A 79 6.899 -1.671 6.553 1.00 0.00 H new ATOM 0 HG2 LYS A 79 4.851 -0.723 7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 79 3.873 -1.915 6.647 1.00 0.00 H new ATOM 0 HD2 LYS A 79 5.366 -3.664 7.946 1.00 0.00 H new ATOM 0 HD3 LYS A 79 5.738 -2.307 8.991 1.00 0.00 H new ATOM 0 HE2 LYS A 79 3.514 -2.077 9.722 1.00 0.00 H new ATOM 0 HE3 LYS A 79 2.855 -2.881 8.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 2.731 -4.291 10.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 3.774 -4.981 9.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 4.412 -4.202 10.479 1.00 0.00 H new ATOM 1147 N GLY A 80 7.258 -1.883 3.072 1.00 0.00 N ATOM 1148 CA GLY A 80 8.481 -1.859 2.291 1.00 0.00 C ATOM 1149 C GLY A 80 8.400 -0.904 1.116 1.00 0.00 C ATOM 1150 O GLY A 80 9.131 -1.050 0.136 1.00 0.00 O ATOM 0 H GLY A 80 6.585 -2.597 2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 80 9.313 -1.570 2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 80 8.695 -2.863 1.925 1.00 0.00 H new ATOM 1154 N LEU A 81 7.508 0.076 1.213 1.00 0.00 N ATOM 1155 CA LEU A 81 7.332 1.058 0.149 1.00 0.00 C ATOM 1156 C LEU A 81 7.954 2.397 0.536 1.00 0.00 C ATOM 1157 O LEU A 81 8.081 3.297 -0.294 1.00 0.00 O ATOM 1158 CB LEU A 81 5.845 1.244 -0.160 1.00 0.00 C ATOM 1159 CG LEU A 81 5.036 -0.038 -0.358 1.00 0.00 C ATOM 1160 CD1 LEU A 81 3.665 0.280 -0.936 1.00 0.00 C ATOM 1161 CD2 LEU A 81 5.785 -1.008 -1.261 1.00 0.00 C ATOM 0 H LEU A 81 6.896 0.212 2.017 1.00 0.00 H new ATOM 0 HA LEU A 81 7.838 0.687 -0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.394 1.813 0.653 1.00 0.00 H new ATOM 0 HB3 LEU A 81 5.755 1.850 -1.062 1.00 0.00 H new ATOM 0 HG LEU A 81 4.898 -0.511 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.103 -0.644 -1.070 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.126 0.936 -0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 81 3.782 0.776 -1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 81 5.194 -1.915 -1.391 1.00 0.00 H new ATOM 0 HD22 LEU A 81 5.955 -0.544 -2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.743 -1.261 -0.807 1.00 0.00 H new ATOM 1173 N LYS A 82 8.341 2.519 1.801 1.00 0.00 N ATOM 1174 CA LYS A 82 8.953 3.746 2.298 1.00 0.00 C ATOM 1175 C LYS A 82 10.179 4.117 1.469 1.00 0.00 C ATOM 1176 O LYS A 82 10.407 5.289 1.172 1.00 0.00 O ATOM 1177 CB LYS A 82 9.348 3.583 3.768 1.00 0.00 C ATOM 1178 CG LYS A 82 10.351 4.620 4.246 1.00 0.00 C ATOM 1179 CD LYS A 82 10.933 4.249 5.600 1.00 0.00 C ATOM 1180 CE LYS A 82 10.037 4.715 6.738 1.00 0.00 C ATOM 1181 NZ LYS A 82 10.278 3.940 7.986 1.00 0.00 N ATOM 0 H LYS A 82 8.242 1.784 2.501 1.00 0.00 H new ATOM 0 HA LYS A 82 8.221 4.549 2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 82 8.452 3.645 4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 82 9.768 2.588 3.915 1.00 0.00 H new ATOM 0 HG2 LYS A 82 11.155 4.713 3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 82 9.866 5.594 4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.064 3.168 5.657 1.00 0.00 H new ATOM 0 HD3 LYS A 82 11.921 4.696 5.707 1.00 0.00 H new ATOM 0 HE2 LYS A 82 10.213 5.774 6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 82 8.993 4.613 6.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 9.649 4.287 8.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 10.086 2.933 7.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 11.268 4.058 8.282 1.00 0.00 H new ATOM 1195 N ASN A 83 10.964 3.111 1.098 1.00 0.00 N ATOM 1196 CA ASN A 83 12.166 3.332 0.303 1.00 0.00 C ATOM 1197 C ASN A 83 11.839 3.334 -1.187 1.00 0.00 C ATOM 1198 O ASN A 83 12.713 3.106 -2.024 1.00 0.00 O ATOM 1199 CB ASN A 83 13.209 2.255 0.606 1.00 0.00 C ATOM 1200 CG ASN A 83 14.620 2.709 0.285 1.00 0.00 C ATOM 1201 OD1 ASN A 83 15.299 3.304 1.123 1.00 0.00 O ATOM 1202 ND2 ASN A 83 15.068 2.431 -0.934 1.00 0.00 N ATOM 0 H ASN A 83 10.789 2.135 1.335 1.00 0.00 H new ATOM 0 HA ASN A 83 12.573 4.307 0.569 1.00 0.00 H new ATOM 0 HB2 ASN A 83 13.149 1.982 1.659 1.00 0.00 H new ATOM 0 HB3 ASN A 83 12.979 1.358 0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 83 16.009 2.713 -1.208 1.00 0.00 H new ATOM 0 HD22 ASN A 83 14.471 1.936 -1.596 1.00 0.00 H new ATOM 1209 N GLN A 84 10.577 3.593 -1.511 1.00 0.00 N ATOM 1210 CA GLN A 84 10.135 3.624 -2.900 1.00 0.00 C ATOM 1211 C GLN A 84 9.288 4.862 -3.174 1.00 0.00 C ATOM 1212 O GLN A 84 8.098 4.895 -2.859 1.00 0.00 O ATOM 1213 CB GLN A 84 9.337 2.362 -3.232 1.00 0.00 C ATOM 1214 CG GLN A 84 9.962 1.087 -2.689 1.00 0.00 C ATOM 1215 CD GLN A 84 9.660 -0.124 -3.551 1.00 0.00 C ATOM 1216 OE1 GLN A 84 10.306 -0.346 -4.576 1.00 0.00 O ATOM 1217 NE2 GLN A 84 8.676 -0.914 -3.139 1.00 0.00 N ATOM 0 H GLN A 84 9.842 3.785 -0.830 1.00 0.00 H new ATOM 0 HA GLN A 84 11.020 3.663 -3.535 1.00 0.00 H new ATOM 0 HB2 GLN A 84 8.329 2.463 -2.829 1.00 0.00 H new ATOM 0 HB3 GLN A 84 9.241 2.277 -4.314 1.00 0.00 H new ATOM 0 HG2 GLN A 84 11.042 1.218 -2.618 1.00 0.00 H new ATOM 0 HG3 GLN A 84 9.596 0.909 -1.678 1.00 0.00 H new ATOM 0 HE21 GLN A 84 8.168 -0.691 -2.283 1.00 0.00 H new ATOM 0 HE22 GLN A 84 8.428 -1.744 -3.678 1.00 0.00 H new ATOM 1226 N SER A 85 9.909 5.880 -3.763 1.00 0.00 N ATOM 1227 CA SER A 85 9.213 7.122 -4.076 1.00 0.00 C ATOM 1228 C SER A 85 7.990 6.855 -4.948 1.00 0.00 C ATOM 1229 O SER A 85 6.885 7.300 -4.640 1.00 0.00 O ATOM 1230 CB SER A 85 10.157 8.095 -4.784 1.00 0.00 C ATOM 1231 OG SER A 85 11.084 7.403 -5.602 1.00 0.00 O ATOM 0 H SER A 85 10.893 5.868 -4.033 1.00 0.00 H new ATOM 0 HA SER A 85 8.878 7.568 -3.140 1.00 0.00 H new ATOM 0 HB2 SER A 85 9.578 8.790 -5.393 1.00 0.00 H new ATOM 0 HB3 SER A 85 10.693 8.689 -4.044 1.00 0.00 H new ATOM 0 HG SER A 85 11.675 8.048 -6.045 1.00 0.00 H new ATOM 1237 N ARG A 86 8.198 6.126 -6.040 1.00 0.00 N ATOM 1238 CA ARG A 86 7.114 5.800 -6.959 1.00 0.00 C ATOM 1239 C ARG A 86 6.713 4.333 -6.828 1.00 0.00 C ATOM 1240 O ARG A 86 7.512 3.435 -7.091 1.00 0.00 O ATOM 1241 CB ARG A 86 7.532 6.099 -8.400 1.00 0.00 C ATOM 1242 CG ARG A 86 6.373 6.092 -9.383 1.00 0.00 C ATOM 1243 CD ARG A 86 6.649 6.994 -10.576 1.00 0.00 C ATOM 1244 NE ARG A 86 7.575 6.381 -11.523 1.00 0.00 N ATOM 1245 CZ ARG A 86 8.304 7.074 -12.391 1.00 0.00 C ATOM 1246 NH1 ARG A 86 8.214 8.396 -12.431 1.00 0.00 N ATOM 1247 NH2 ARG A 86 9.125 6.444 -13.222 1.00 0.00 N ATOM 0 H ARG A 86 9.107 5.750 -6.310 1.00 0.00 H new ATOM 0 HA ARG A 86 6.254 6.418 -6.701 1.00 0.00 H new ATOM 0 HB2 ARG A 86 8.020 7.073 -8.433 1.00 0.00 H new ATOM 0 HB3 ARG A 86 8.270 5.362 -8.716 1.00 0.00 H new ATOM 0 HG2 ARG A 86 6.194 5.074 -9.729 1.00 0.00 H new ATOM 0 HG3 ARG A 86 5.465 6.422 -8.879 1.00 0.00 H new ATOM 0 HD2 ARG A 86 5.711 7.222 -11.082 1.00 0.00 H new ATOM 0 HD3 ARG A 86 7.061 7.941 -10.227 1.00 0.00 H new ATOM 0 HE ARG A 86 7.668 5.365 -11.518 1.00 0.00 H new ATOM 0 HH11 ARG A 86 7.584 8.884 -11.794 1.00 0.00 H new ATOM 0 HH12 ARG A 86 8.775 8.925 -13.098 1.00 0.00 H new ATOM 0 HH21 ARG A 86 9.197 5.427 -13.195 1.00 0.00 H new ATOM 0 HH22 ARG A 86 9.684 6.977 -13.888 1.00 0.00 H new ATOM 1261 N VAL A 87 5.470 4.099 -6.419 1.00 0.00 N ATOM 1262 CA VAL A 87 4.962 2.743 -6.254 1.00 0.00 C ATOM 1263 C VAL A 87 3.640 2.558 -6.989 1.00 0.00 C ATOM 1264 O VAL A 87 2.760 3.416 -6.932 1.00 0.00 O ATOM 1265 CB VAL A 87 4.764 2.395 -4.766 1.00 0.00 C ATOM 1266 CG1 VAL A 87 4.516 0.904 -4.595 1.00 0.00 C ATOM 1267 CG2 VAL A 87 5.967 2.842 -3.950 1.00 0.00 C ATOM 0 H VAL A 87 4.796 4.832 -6.196 1.00 0.00 H new ATOM 0 HA VAL A 87 5.707 2.072 -6.680 1.00 0.00 H new ATOM 0 HB VAL A 87 3.887 2.929 -4.399 1.00 0.00 H new ATOM 0 HG11 VAL A 87 4.378 0.677 -3.538 1.00 0.00 H new ATOM 0 HG12 VAL A 87 3.621 0.618 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 87 5.371 0.347 -4.978 1.00 0.00 H new ATOM 0 HG21 VAL A 87 5.810 2.588 -2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 87 6.862 2.338 -4.315 1.00 0.00 H new ATOM 0 HG23 VAL A 87 6.092 3.920 -4.048 1.00 0.00 H new ATOM 1277 N LYS A 88 3.506 1.430 -7.679 1.00 0.00 N ATOM 1278 CA LYS A 88 2.290 1.129 -8.425 1.00 0.00 C ATOM 1279 C LYS A 88 1.405 0.155 -7.654 1.00 0.00 C ATOM 1280 O LYS A 88 1.874 -0.878 -7.173 1.00 0.00 O ATOM 1281 CB LYS A 88 2.639 0.543 -9.795 1.00 0.00 C ATOM 1282 CG LYS A 88 1.430 0.056 -10.575 1.00 0.00 C ATOM 1283 CD LYS A 88 1.835 -0.563 -11.902 1.00 0.00 C ATOM 1284 CE LYS A 88 0.813 -1.586 -12.374 1.00 0.00 C ATOM 1285 NZ LYS A 88 0.795 -1.708 -13.858 1.00 0.00 N ATOM 0 H LYS A 88 4.225 0.709 -7.737 1.00 0.00 H new ATOM 0 HA LYS A 88 1.740 2.060 -8.564 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.159 1.300 -10.383 1.00 0.00 H new ATOM 0 HB3 LYS A 88 3.332 -0.287 -9.660 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.885 -0.678 -9.982 1.00 0.00 H new ATOM 0 HG3 LYS A 88 0.751 0.890 -10.754 1.00 0.00 H new ATOM 0 HD2 LYS A 88 1.941 0.220 -12.653 1.00 0.00 H new ATOM 0 HD3 LYS A 88 2.809 -1.041 -11.800 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.040 -2.556 -11.933 1.00 0.00 H new ATOM 0 HE3 LYS A 88 -0.178 -1.299 -12.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.086 -2.415 -14.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.553 -0.788 -14.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 1.733 -2.006 -14.193 1.00 0.00 H new ATOM 1299 N LEU A 89 0.124 0.488 -7.541 1.00 0.00 N ATOM 1300 CA LEU A 89 -0.827 -0.359 -6.829 1.00 0.00 C ATOM 1301 C LEU A 89 -2.164 -0.410 -7.561 1.00 0.00 C ATOM 1302 O LEU A 89 -2.613 0.586 -8.125 1.00 0.00 O ATOM 1303 CB LEU A 89 -1.032 0.158 -5.404 1.00 0.00 C ATOM 1304 CG LEU A 89 0.158 0.882 -4.774 1.00 0.00 C ATOM 1305 CD1 LEU A 89 -0.316 1.872 -3.721 1.00 0.00 C ATOM 1306 CD2 LEU A 89 1.132 -0.118 -4.169 1.00 0.00 C ATOM 0 H LEU A 89 -0.280 1.338 -7.933 1.00 0.00 H new ATOM 0 HA LEU A 89 -0.418 -1.368 -6.787 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -1.885 0.836 -5.404 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.296 -0.686 -4.767 1.00 0.00 H new ATOM 0 HG LEU A 89 0.677 1.436 -5.556 1.00 0.00 H new ATOM 0 HD11 LEU A 89 0.545 2.378 -3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.973 2.608 -4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -0.860 1.340 -2.940 1.00 0.00 H new ATOM 0 HD21 LEU A 89 1.973 0.416 -3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 89 0.625 -0.700 -3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 89 1.497 -0.787 -4.948 1.00 0.00 H new ATOM 1318 N ASN A 90 -2.796 -1.579 -7.546 1.00 0.00 N ATOM 1319 CA ASN A 90 -4.083 -1.761 -8.207 1.00 0.00 C ATOM 1320 C ASN A 90 -5.232 -1.604 -7.214 1.00 0.00 C ATOM 1321 O ASN A 90 -5.354 -2.379 -6.265 1.00 0.00 O ATOM 1322 CB ASN A 90 -4.151 -3.138 -8.869 1.00 0.00 C ATOM 1323 CG ASN A 90 -5.152 -3.185 -10.007 1.00 0.00 C ATOM 1324 OD1 ASN A 90 -6.092 -2.247 -10.006 1.00 0.00 O flip ATOM 1325 ND2 ASN A 90 -5.080 -4.053 -10.877 1.00 0.00 N flip ATOM 0 H ASN A 90 -2.438 -2.414 -7.083 1.00 0.00 H new ATOM 0 HA ASN A 90 -4.181 -0.992 -8.974 1.00 0.00 H new ATOM 0 HB2 ASN A 90 -3.164 -3.406 -9.246 1.00 0.00 H new ATOM 0 HB3 ASN A 90 -4.420 -3.884 -8.121 1.00 0.00 H new ATOM 0 HD21 ASN A 90 -4.340 -4.754 -10.838 1.00 0.00 H new ATOM 0 HD22 ASN A 90 -5.760 -4.071 -11.637 1.00 0.00 H new ATOM 1332 N ILE A 91 -6.070 -0.599 -7.442 1.00 0.00 N ATOM 1333 CA ILE A 91 -7.209 -0.342 -6.569 1.00 0.00 C ATOM 1334 C ILE A 91 -8.520 -0.714 -7.252 1.00 0.00 C ATOM 1335 O ILE A 91 -8.650 -0.605 -8.472 1.00 0.00 O ATOM 1336 CB ILE A 91 -7.268 1.136 -6.140 1.00 0.00 C ATOM 1337 CG1 ILE A 91 -5.907 1.589 -5.606 1.00 0.00 C ATOM 1338 CG2 ILE A 91 -8.350 1.340 -5.090 1.00 0.00 C ATOM 1339 CD1 ILE A 91 -5.540 0.964 -4.278 1.00 0.00 C ATOM 0 H ILE A 91 -5.982 0.051 -8.223 1.00 0.00 H new ATOM 0 HA ILE A 91 -7.074 -0.963 -5.684 1.00 0.00 H new ATOM 0 HB ILE A 91 -7.516 1.743 -7.011 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -5.138 1.343 -6.339 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -5.910 2.674 -5.499 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -8.379 2.389 -4.797 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -9.317 1.051 -5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -8.130 0.726 -4.217 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -4.564 1.330 -3.961 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -6.288 1.231 -3.531 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -5.504 -0.120 -4.384 1.00 0.00 H new ATOM 1351 N VAL A 92 -9.492 -1.153 -6.458 1.00 0.00 N ATOM 1352 CA VAL A 92 -10.795 -1.538 -6.986 1.00 0.00 C ATOM 1353 C VAL A 92 -11.910 -1.192 -6.005 1.00 0.00 C ATOM 1354 O VAL A 92 -12.037 -1.813 -4.950 1.00 0.00 O ATOM 1355 CB VAL A 92 -10.851 -3.045 -7.298 1.00 0.00 C ATOM 1356 CG1 VAL A 92 -12.260 -3.456 -7.697 1.00 0.00 C ATOM 1357 CG2 VAL A 92 -9.854 -3.400 -8.391 1.00 0.00 C ATOM 0 H VAL A 92 -9.401 -1.251 -5.447 1.00 0.00 H new ATOM 0 HA VAL A 92 -10.940 -0.977 -7.909 1.00 0.00 H new ATOM 0 HB VAL A 92 -10.579 -3.595 -6.397 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -12.280 -4.524 -7.914 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -12.948 -3.239 -6.880 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -12.564 -2.900 -8.584 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -9.907 -4.469 -8.599 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -10.093 -2.842 -9.296 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -8.847 -3.144 -8.062 1.00 0.00 H new ATOM 1367 N SER A 93 -12.715 -0.196 -6.360 1.00 0.00 N ATOM 1368 CA SER A 93 -13.818 0.235 -5.510 1.00 0.00 C ATOM 1369 C SER A 93 -14.451 -0.955 -4.794 1.00 0.00 C ATOM 1370 O SER A 93 -14.995 -1.857 -5.429 1.00 0.00 O ATOM 1371 CB SER A 93 -14.875 0.966 -6.340 1.00 0.00 C ATOM 1372 OG SER A 93 -16.156 0.857 -5.745 1.00 0.00 O ATOM 0 H SER A 93 -12.624 0.328 -7.231 1.00 0.00 H new ATOM 0 HA SER A 93 -13.419 0.918 -4.760 1.00 0.00 H new ATOM 0 HB2 SER A 93 -14.603 2.017 -6.436 1.00 0.00 H new ATOM 0 HB3 SER A 93 -14.902 0.551 -7.347 1.00 0.00 H new ATOM 0 HG SER A 93 -16.813 1.334 -6.294 1.00 0.00 H new ATOM 1378 N GLY A 94 -14.374 -0.948 -3.467 1.00 0.00 N ATOM 1379 CA GLY A 94 -14.943 -2.031 -2.686 1.00 0.00 C ATOM 1380 C GLY A 94 -16.416 -2.242 -2.973 1.00 0.00 C ATOM 1381 O GLY A 94 -16.937 -1.815 -4.004 1.00 0.00 O ATOM 0 H GLY A 94 -13.928 -0.212 -2.919 1.00 0.00 H new ATOM 0 HA2 GLY A 94 -14.399 -2.952 -2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 94 -14.810 -1.819 -1.625 1.00 0.00 H new