USER MOD reduce.3.24.130724 H: found=0, std=0, add=651, rem=0, adj=19 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= -2.74! C(o=-4.1!,f=-10!) USER MOD Set 1.2: A 84 GLN : amide:sc= -1.35 K(o=-4.1,f=-6.1!) USER MOD Set 2.1: A 26 SER OG : rot -58:sc= 1.16 USER MOD Set 2.2: A 57 GLN : amide:sc= -0.617 X(o=0.54,f=0.46) USER MOD Single : A 13 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.398) 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 34 THR OG1 : rot 163:sc= 1.39 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 40 MET CE :methyl 177:sc= -0.13 (180deg=-0.142) USER MOD Single : A 41 MET CE :methyl 153:sc= -0.22 (180deg=-1.07) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 144:sc= 0.167 (180deg=0) USER MOD Single : A 49 SER OG : rot -29:sc= -0.354 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -3.47! C(o=-5.5!,f=-3.5!) USER MOD Single : A 59 MET CE :methyl -150:sc= -4.28! (180deg=-5.72!) 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 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 30:sc= -0.735 USER MOD Single : A 74 CYS SG : rot 69:sc= 0.131 USER MOD Single : A 75 GLN : amide:sc= -0.0384 K(o=-0.038,f=-1) 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= -0.0876 X(o=-0.088,f=-0.19) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0442 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN :FLIP amide:sc= -0.0394 F(o=-4!,f=-0.039) USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.508 1.276 -10.910 1.00 0.00 N ATOM 60 CA GLY A 7 -7.479 0.862 -11.845 1.00 0.00 C ATOM 61 C GLY A 7 -6.080 1.082 -11.304 1.00 0.00 C ATOM 62 O GLY A 7 -5.902 1.350 -10.116 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.611 -0.194 -12.082 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.596 1.415 -12.777 1.00 0.00 H new ATOM 66 N ASP A 8 -5.085 0.967 -12.177 1.00 0.00 N ATOM 67 CA ASP A 8 -3.695 1.154 -11.780 1.00 0.00 C ATOM 68 C ASP A 8 -3.500 2.510 -11.108 1.00 0.00 C ATOM 69 O ASP A 8 -3.924 3.541 -11.631 1.00 0.00 O ATOM 70 CB ASP A 8 -2.774 1.037 -12.996 1.00 0.00 C ATOM 71 CG ASP A 8 -3.415 1.574 -14.261 1.00 0.00 C ATOM 72 OD1 ASP A 8 -4.427 0.993 -14.706 1.00 0.00 O ATOM 73 OD2 ASP A 8 -2.904 2.575 -14.807 1.00 0.00 O ATOM 0 H ASP A 8 -5.216 0.745 -13.164 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.439 0.373 -11.064 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.849 1.581 -12.802 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.504 -0.009 -13.144 1.00 0.00 H new ATOM 78 N VAL A 9 -2.856 2.501 -9.945 1.00 0.00 N ATOM 79 CA VAL A 9 -2.605 3.730 -9.202 1.00 0.00 C ATOM 80 C VAL A 9 -1.114 3.920 -8.941 1.00 0.00 C ATOM 81 O VAL A 9 -0.378 2.951 -8.754 1.00 0.00 O ATOM 82 CB VAL A 9 -3.354 3.735 -7.856 1.00 0.00 C ATOM 83 CG1 VAL A 9 -2.811 4.826 -6.946 1.00 0.00 C ATOM 84 CG2 VAL A 9 -4.849 3.911 -8.080 1.00 0.00 C ATOM 0 H VAL A 9 -2.499 1.657 -9.497 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.972 4.552 -9.817 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.193 2.774 -7.367 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.353 4.814 -6.000 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.751 4.651 -6.760 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.939 5.797 -7.425 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.363 3.912 -7.119 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.032 4.857 -8.591 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.224 3.090 -8.691 1.00 0.00 H new ATOM 94 N PHE A 10 -0.676 5.174 -8.930 1.00 0.00 N ATOM 95 CA PHE A 10 0.727 5.492 -8.693 1.00 0.00 C ATOM 96 C PHE A 10 0.869 6.543 -7.596 1.00 0.00 C ATOM 97 O PHE A 10 0.518 7.708 -7.788 1.00 0.00 O ATOM 98 CB PHE A 10 1.383 5.992 -9.981 1.00 0.00 C ATOM 99 CG PHE A 10 1.578 4.916 -11.012 1.00 0.00 C ATOM 100 CD1 PHE A 10 0.565 4.602 -11.903 1.00 0.00 C ATOM 101 CD2 PHE A 10 2.773 4.219 -11.087 1.00 0.00 C ATOM 102 CE1 PHE A 10 0.741 3.613 -12.853 1.00 0.00 C ATOM 103 CE2 PHE A 10 2.954 3.230 -12.035 1.00 0.00 C ATOM 104 CZ PHE A 10 1.937 2.925 -12.918 1.00 0.00 C ATOM 0 H PHE A 10 -1.273 5.987 -9.083 1.00 0.00 H new ATOM 0 HA PHE A 10 1.230 4.581 -8.367 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.769 6.786 -10.407 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.350 6.432 -9.739 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.373 5.136 -11.855 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.571 4.451 -10.398 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.056 3.379 -13.543 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.891 2.695 -12.085 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.076 2.150 -13.658 1.00 0.00 H new ATOM 114 N ILE A 11 1.384 6.123 -6.445 1.00 0.00 N ATOM 115 CA ILE A 11 1.573 7.027 -5.318 1.00 0.00 C ATOM 116 C ILE A 11 2.961 7.658 -5.346 1.00 0.00 C ATOM 117 O ILE A 11 3.964 6.984 -5.115 1.00 0.00 O ATOM 118 CB ILE A 11 1.379 6.300 -3.974 1.00 0.00 C ATOM 119 CG1 ILE A 11 -0.065 5.812 -3.837 1.00 0.00 C ATOM 120 CG2 ILE A 11 1.746 7.217 -2.817 1.00 0.00 C ATOM 121 CD1 ILE A 11 -1.089 6.922 -3.934 1.00 0.00 C ATOM 0 H ILE A 11 1.678 5.162 -6.269 1.00 0.00 H new ATOM 0 HA ILE A 11 0.819 7.809 -5.411 1.00 0.00 H new ATOM 0 HB ILE A 11 2.040 5.433 -3.948 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.266 5.074 -4.614 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.180 5.305 -2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.603 6.688 -1.874 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.789 7.520 -2.909 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.109 8.101 -2.837 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.090 6.504 -3.828 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.914 7.649 -3.141 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.002 7.414 -4.903 1.00 0.00 H new ATOM 133 N GLU A 12 3.009 8.956 -5.628 1.00 0.00 N ATOM 134 CA GLU A 12 4.275 9.678 -5.684 1.00 0.00 C ATOM 135 C GLU A 12 4.643 10.239 -4.313 1.00 0.00 C ATOM 136 O GLU A 12 4.012 11.175 -3.823 1.00 0.00 O ATOM 137 CB GLU A 12 4.194 10.814 -6.707 1.00 0.00 C ATOM 138 CG GLU A 12 4.332 10.347 -8.146 1.00 0.00 C ATOM 139 CD GLU A 12 4.929 11.409 -9.049 1.00 0.00 C ATOM 140 OE1 GLU A 12 6.007 11.939 -8.710 1.00 0.00 O ATOM 141 OE2 GLU A 12 4.316 11.710 -10.096 1.00 0.00 O ATOM 0 H GLU A 12 2.187 9.529 -5.821 1.00 0.00 H new ATOM 0 HA GLU A 12 5.051 8.977 -5.990 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.240 11.329 -6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.977 11.541 -6.493 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.958 9.456 -8.176 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.352 10.061 -8.527 1.00 0.00 H new ATOM 148 N LYS A 13 5.669 9.659 -3.700 1.00 0.00 N ATOM 149 CA LYS A 13 6.123 10.099 -2.386 1.00 0.00 C ATOM 150 C LYS A 13 7.646 10.180 -2.336 1.00 0.00 C ATOM 151 O LYS A 13 8.320 9.970 -3.344 1.00 0.00 O ATOM 152 CB LYS A 13 5.617 9.144 -1.302 1.00 0.00 C ATOM 153 CG LYS A 13 6.346 7.812 -1.276 1.00 0.00 C ATOM 154 CD LYS A 13 6.386 7.226 0.125 1.00 0.00 C ATOM 155 CE LYS A 13 6.500 5.709 0.091 1.00 0.00 C ATOM 156 NZ LYS A 13 5.177 5.059 -0.119 1.00 0.00 N ATOM 0 H LYS A 13 6.202 8.883 -4.092 1.00 0.00 H new ATOM 0 HA LYS A 13 5.717 11.094 -2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.721 9.624 -0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.553 8.963 -1.456 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.852 7.112 -1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.363 7.945 -1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.232 7.643 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.484 7.512 0.666 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.181 5.414 -0.707 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.934 5.356 1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.080 4.251 0.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.419 5.746 0.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.106 4.725 -1.101 1.00 0.00 H new ATOM 170 N GLN A 14 8.179 10.484 -1.157 1.00 0.00 N ATOM 171 CA GLN A 14 9.622 10.591 -0.978 1.00 0.00 C ATOM 172 C GLN A 14 10.166 9.390 -0.212 1.00 0.00 C ATOM 173 O GLN A 14 9.497 8.844 0.666 1.00 0.00 O ATOM 174 CB GLN A 14 9.970 11.884 -0.237 1.00 0.00 C ATOM 175 CG GLN A 14 9.637 13.143 -1.020 1.00 0.00 C ATOM 176 CD GLN A 14 10.220 14.393 -0.391 1.00 0.00 C ATOM 177 OE1 GLN A 14 10.054 14.635 0.805 1.00 0.00 O ATOM 178 NE2 GLN A 14 10.907 15.196 -1.195 1.00 0.00 N ATOM 0 H GLN A 14 7.634 10.660 -0.313 1.00 0.00 H new ATOM 0 HA GLN A 14 10.085 10.609 -1.965 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.434 11.904 0.712 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.034 11.883 -0.002 1.00 0.00 H new ATOM 0 HG2 GLN A 14 10.014 13.043 -2.038 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.554 13.247 -1.090 1.00 0.00 H new ATOM 0 HE21 GLN A 14 11.020 14.957 -2.180 1.00 0.00 H new ATOM 0 HE22 GLN A 14 11.322 16.052 -0.828 1.00 0.00 H new ATOM 187 N LYS A 15 11.385 8.982 -0.550 1.00 0.00 N ATOM 188 CA LYS A 15 12.021 7.845 0.106 1.00 0.00 C ATOM 189 C LYS A 15 12.317 8.157 1.569 1.00 0.00 C ATOM 190 O LYS A 15 12.602 9.300 1.925 1.00 0.00 O ATOM 191 CB LYS A 15 13.315 7.471 -0.619 1.00 0.00 C ATOM 192 CG LYS A 15 13.093 6.932 -2.022 1.00 0.00 C ATOM 193 CD LYS A 15 14.319 7.131 -2.897 1.00 0.00 C ATOM 194 CE LYS A 15 14.278 8.469 -3.620 1.00 0.00 C ATOM 195 NZ LYS A 15 15.634 8.913 -4.042 1.00 0.00 N ATOM 0 H LYS A 15 11.952 9.422 -1.275 1.00 0.00 H new ATOM 0 HA LYS A 15 11.332 7.001 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.958 8.350 -0.674 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.847 6.723 -0.032 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.850 5.871 -1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.237 7.433 -2.474 1.00 0.00 H new ATOM 0 HD2 LYS A 15 15.218 7.076 -2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 15 14.381 6.324 -3.627 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.633 8.389 -4.495 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.837 9.221 -2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.563 9.828 -4.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 16.242 9.014 -3.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 16.046 8.208 -4.686 1.00 0.00 H new ATOM 209 N GLY A 16 12.250 7.132 2.414 1.00 0.00 N ATOM 210 CA GLY A 16 12.515 7.318 3.828 1.00 0.00 C ATOM 211 C GLY A 16 11.244 7.426 4.647 1.00 0.00 C ATOM 212 O GLY A 16 11.225 7.069 5.825 1.00 0.00 O ATOM 0 H GLY A 16 12.017 6.176 2.144 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.111 6.482 4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.111 8.220 3.967 1.00 0.00 H new ATOM 216 N GLU A 17 10.179 7.920 4.023 1.00 0.00 N ATOM 217 CA GLU A 17 8.899 8.075 4.704 1.00 0.00 C ATOM 218 C GLU A 17 7.943 6.946 4.330 1.00 0.00 C ATOM 219 O GLU A 17 8.167 6.227 3.356 1.00 0.00 O ATOM 220 CB GLU A 17 8.271 9.426 4.354 1.00 0.00 C ATOM 221 CG GLU A 17 8.246 9.719 2.863 1.00 0.00 C ATOM 222 CD GLU A 17 7.239 10.791 2.496 1.00 0.00 C ATOM 223 OE1 GLU A 17 6.027 10.552 2.677 1.00 0.00 O ATOM 224 OE2 GLU A 17 7.662 11.868 2.027 1.00 0.00 O ATOM 0 H GLU A 17 10.177 8.219 3.048 1.00 0.00 H new ATOM 0 HA GLU A 17 9.081 8.033 5.778 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.251 9.453 4.738 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.824 10.216 4.862 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.239 10.033 2.542 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.010 8.803 2.321 1.00 0.00 H new ATOM 231 N ILE A 18 6.878 6.797 5.110 1.00 0.00 N ATOM 232 CA ILE A 18 5.889 5.757 4.861 1.00 0.00 C ATOM 233 C ILE A 18 4.790 6.255 3.928 1.00 0.00 C ATOM 234 O ILE A 18 4.712 7.446 3.623 1.00 0.00 O ATOM 235 CB ILE A 18 5.249 5.263 6.172 1.00 0.00 C ATOM 236 CG1 ILE A 18 4.793 6.452 7.022 1.00 0.00 C ATOM 237 CG2 ILE A 18 6.230 4.397 6.947 1.00 0.00 C ATOM 238 CD1 ILE A 18 3.615 6.137 7.918 1.00 0.00 C ATOM 0 H ILE A 18 6.678 7.384 5.920 1.00 0.00 H new ATOM 0 HA ILE A 18 6.416 4.928 4.388 1.00 0.00 H new ATOM 0 HB ILE A 18 4.376 4.659 5.927 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.627 6.790 7.637 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.527 7.279 6.363 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.763 4.056 7.871 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.511 3.535 6.342 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.121 4.979 7.184 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.346 7.024 8.491 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.766 5.828 7.308 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.883 5.331 8.602 1.00 0.00 H new ATOM 250 N LEU A 19 3.941 5.337 3.480 1.00 0.00 N ATOM 251 CA LEU A 19 2.844 5.683 2.583 1.00 0.00 C ATOM 252 C LEU A 19 1.763 6.466 3.321 1.00 0.00 C ATOM 253 O LEU A 19 0.743 6.834 2.740 1.00 0.00 O ATOM 254 CB LEU A 19 2.243 4.418 1.968 1.00 0.00 C ATOM 255 CG LEU A 19 1.120 4.632 0.953 1.00 0.00 C ATOM 256 CD1 LEU A 19 1.563 5.595 -0.137 1.00 0.00 C ATOM 257 CD2 LEU A 19 0.685 3.304 0.350 1.00 0.00 C ATOM 0 H LEU A 19 3.991 4.348 3.723 1.00 0.00 H new ATOM 0 HA LEU A 19 3.243 6.312 1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.043 3.859 1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.862 3.792 2.775 1.00 0.00 H new ATOM 0 HG LEU A 19 0.266 5.069 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.751 5.735 -0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.824 6.555 0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.432 5.186 -0.652 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.115 3.476 -0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.532 2.838 -0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.326 2.646 1.141 1.00 0.00 H new ATOM 269 N GLY A 20 1.995 6.719 4.605 1.00 0.00 N ATOM 270 CA GLY A 20 1.033 7.458 5.402 1.00 0.00 C ATOM 271 C GLY A 20 -0.398 7.070 5.089 1.00 0.00 C ATOM 272 O GLY A 20 -1.218 7.921 4.741 1.00 0.00 O ATOM 0 H GLY A 20 2.832 6.425 5.108 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.231 7.283 6.459 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.164 8.526 5.226 1.00 0.00 H new ATOM 276 N VAL A 21 -0.701 5.782 5.212 1.00 0.00 N ATOM 277 CA VAL A 21 -2.044 5.283 4.940 1.00 0.00 C ATOM 278 C VAL A 21 -2.346 4.040 5.769 1.00 0.00 C ATOM 279 O VAL A 21 -1.456 3.239 6.056 1.00 0.00 O ATOM 280 CB VAL A 21 -2.226 4.948 3.448 1.00 0.00 C ATOM 281 CG1 VAL A 21 -1.684 3.560 3.142 1.00 0.00 C ATOM 282 CG2 VAL A 21 -3.691 5.056 3.053 1.00 0.00 C ATOM 0 H VAL A 21 -0.035 5.065 5.498 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.739 6.077 5.214 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.660 5.670 2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.821 3.341 2.083 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.622 3.522 3.386 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.219 2.821 3.738 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.801 4.816 1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.280 4.358 3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.042 6.072 3.233 1.00 0.00 H new ATOM 292 N VAL A 22 -3.610 3.884 6.152 1.00 0.00 N ATOM 293 CA VAL A 22 -4.031 2.737 6.948 1.00 0.00 C ATOM 294 C VAL A 22 -4.918 1.800 6.135 1.00 0.00 C ATOM 295 O VAL A 22 -5.724 2.246 5.318 1.00 0.00 O ATOM 296 CB VAL A 22 -4.794 3.180 8.211 1.00 0.00 C ATOM 297 CG1 VAL A 22 -5.150 1.976 9.069 1.00 0.00 C ATOM 298 CG2 VAL A 22 -3.973 4.186 9.003 1.00 0.00 C ATOM 0 H VAL A 22 -4.359 4.537 5.924 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.125 2.209 7.246 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.721 3.664 7.904 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.688 2.308 9.957 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.779 1.295 8.497 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.238 1.461 9.370 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.527 4.488 9.892 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.029 3.731 9.301 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.774 5.061 8.384 1.00 0.00 H new ATOM 308 N ILE A 23 -4.763 0.501 6.364 1.00 0.00 N ATOM 309 CA ILE A 23 -5.551 -0.499 5.654 1.00 0.00 C ATOM 310 C ILE A 23 -6.160 -1.508 6.622 1.00 0.00 C ATOM 311 O ILE A 23 -5.658 -1.705 7.728 1.00 0.00 O ATOM 312 CB ILE A 23 -4.700 -1.252 4.614 1.00 0.00 C ATOM 313 CG1 ILE A 23 -3.522 -1.951 5.296 1.00 0.00 C ATOM 314 CG2 ILE A 23 -4.204 -0.293 3.541 1.00 0.00 C ATOM 315 CD1 ILE A 23 -3.060 -3.198 4.575 1.00 0.00 C ATOM 0 H ILE A 23 -4.099 0.116 7.036 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.350 0.036 5.140 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.322 -2.010 4.138 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.688 -1.253 5.368 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.807 -2.214 6.315 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.604 -0.840 2.813 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.057 0.163 3.039 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.595 0.485 4.002 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.223 -3.641 5.114 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.880 -3.915 4.526 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.744 -2.938 3.565 1.00 0.00 H new ATOM 327 N VAL A 24 -7.245 -2.148 6.196 1.00 0.00 N ATOM 328 CA VAL A 24 -7.921 -3.139 7.023 1.00 0.00 C ATOM 329 C VAL A 24 -8.511 -4.256 6.170 1.00 0.00 C ATOM 330 O VAL A 24 -8.371 -4.256 4.947 1.00 0.00 O ATOM 331 CB VAL A 24 -9.045 -2.499 7.860 1.00 0.00 C ATOM 332 CG1 VAL A 24 -8.465 -1.754 9.052 1.00 0.00 C ATOM 333 CG2 VAL A 24 -9.888 -1.571 6.999 1.00 0.00 C ATOM 0 H VAL A 24 -7.674 -1.997 5.283 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.170 -3.556 7.694 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.690 -3.292 8.237 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -9.274 -1.309 9.631 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.909 -2.450 9.680 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.796 -0.969 8.700 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.677 -1.128 7.607 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.258 -0.781 6.590 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.334 -2.138 6.182 1.00 0.00 H new ATOM 343 N GLU A 25 -9.172 -5.207 6.824 1.00 0.00 N ATOM 344 CA GLU A 25 -9.783 -6.331 6.124 1.00 0.00 C ATOM 345 C GLU A 25 -10.734 -5.842 5.035 1.00 0.00 C ATOM 346 O GLU A 25 -11.531 -4.930 5.256 1.00 0.00 O ATOM 347 CB GLU A 25 -10.537 -7.226 7.110 1.00 0.00 C ATOM 348 CG GLU A 25 -9.630 -7.942 8.097 1.00 0.00 C ATOM 349 CD GLU A 25 -10.351 -9.032 8.866 1.00 0.00 C ATOM 350 OE1 GLU A 25 -11.306 -9.616 8.311 1.00 0.00 O ATOM 351 OE2 GLU A 25 -9.961 -9.302 10.021 1.00 0.00 O ATOM 0 H GLU A 25 -9.298 -5.221 7.836 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.987 -6.909 5.655 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -11.255 -6.620 7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.109 -7.967 6.551 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.787 -8.378 7.560 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.220 -7.217 8.800 1.00 0.00 H new ATOM 358 N SER A 26 -10.643 -6.454 3.859 1.00 0.00 N ATOM 359 CA SER A 26 -11.491 -6.079 2.734 1.00 0.00 C ATOM 360 C SER A 26 -12.803 -6.858 2.759 1.00 0.00 C ATOM 361 O SER A 26 -13.392 -7.138 1.716 1.00 0.00 O ATOM 362 CB SER A 26 -10.762 -6.329 1.412 1.00 0.00 C ATOM 363 OG SER A 26 -11.589 -6.014 0.306 1.00 0.00 O ATOM 0 H SER A 26 -9.990 -7.212 3.660 1.00 0.00 H new ATOM 0 HA SER A 26 -11.717 -5.016 2.821 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.854 -5.727 1.374 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.455 -7.373 1.354 1.00 0.00 H new ATOM 0 HG SER A 26 -12.409 -6.549 0.348 1.00 0.00 H new ATOM 437 N LEU A 32 -13.189 -10.242 -3.571 1.00 0.00 N ATOM 438 CA LEU A 32 -11.766 -10.444 -3.325 1.00 0.00 C ATOM 439 C LEU A 32 -11.334 -9.763 -2.030 1.00 0.00 C ATOM 440 O LEU A 32 -10.937 -8.598 -2.016 1.00 0.00 O ATOM 441 CB LEU A 32 -10.944 -9.905 -4.497 1.00 0.00 C ATOM 442 CG LEU A 32 -10.863 -10.805 -5.731 1.00 0.00 C ATOM 443 CD1 LEU A 32 -10.197 -12.127 -5.384 1.00 0.00 C ATOM 444 CD2 LEU A 32 -12.250 -11.040 -6.311 1.00 0.00 C ATOM 0 HA LEU A 32 -11.589 -11.515 -3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.365 -8.946 -4.799 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.930 -9.712 -4.146 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.256 -10.303 -6.485 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.148 -12.754 -6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.188 -11.941 -5.016 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.777 -12.635 -4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.173 -11.682 -7.188 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.880 -11.521 -5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.691 -10.085 -6.598 1.00 0.00 H new ATOM 456 N PRO A 33 -11.412 -10.505 -0.916 1.00 0.00 N ATOM 457 CA PRO A 33 -11.031 -9.994 0.404 1.00 0.00 C ATOM 458 C PRO A 33 -9.526 -9.783 0.532 1.00 0.00 C ATOM 459 O PRO A 33 -8.807 -10.649 1.031 1.00 0.00 O ATOM 460 CB PRO A 33 -11.499 -11.095 1.359 1.00 0.00 C ATOM 461 CG PRO A 33 -11.509 -12.335 0.533 1.00 0.00 C ATOM 462 CD PRO A 33 -11.876 -11.902 -0.859 1.00 0.00 C ATOM 0 HA PRO A 33 -11.473 -9.018 0.606 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.826 -11.192 2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -12.490 -10.878 1.759 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.533 -12.821 0.546 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.229 -13.056 0.920 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.387 -12.519 -1.613 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.949 -11.976 -1.033 1.00 0.00 H new ATOM 470 N THR A 34 -9.055 -8.626 0.078 1.00 0.00 N ATOM 471 CA THR A 34 -7.635 -8.301 0.141 1.00 0.00 C ATOM 472 C THR A 34 -7.349 -7.300 1.254 1.00 0.00 C ATOM 473 O THR A 34 -6.839 -7.663 2.314 1.00 0.00 O ATOM 474 CB THR A 34 -7.131 -7.724 -1.196 1.00 0.00 C ATOM 475 OG1 THR A 34 -7.813 -6.499 -1.489 1.00 0.00 O ATOM 476 CG2 THR A 34 -7.349 -8.715 -2.329 1.00 0.00 C ATOM 0 H THR A 34 -9.636 -7.898 -0.338 1.00 0.00 H new ATOM 0 HA THR A 34 -7.107 -9.231 0.349 1.00 0.00 H new ATOM 0 HB THR A 34 -6.062 -7.531 -1.104 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.312 -6.000 -2.167 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.986 -8.286 -3.263 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.805 -9.636 -2.117 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.413 -8.935 -2.420 1.00 0.00 H new ATOM 484 N VAL A 35 -7.682 -6.036 1.007 1.00 0.00 N ATOM 485 CA VAL A 35 -7.462 -4.982 1.989 1.00 0.00 C ATOM 486 C VAL A 35 -8.012 -3.648 1.497 1.00 0.00 C ATOM 487 O VAL A 35 -7.930 -3.332 0.310 1.00 0.00 O ATOM 488 CB VAL A 35 -5.965 -4.819 2.313 1.00 0.00 C ATOM 489 CG1 VAL A 35 -5.568 -5.719 3.473 1.00 0.00 C ATOM 490 CG2 VAL A 35 -5.120 -5.116 1.083 1.00 0.00 C ATOM 0 H VAL A 35 -8.105 -5.718 0.135 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.992 -5.279 2.894 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.785 -3.786 2.609 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.507 -5.590 3.687 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.151 -5.454 4.355 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.761 -6.759 3.209 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.065 -4.996 1.329 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.302 -6.139 0.755 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.387 -4.425 0.283 1.00 0.00 H new ATOM 500 N ILE A 36 -8.574 -2.870 2.416 1.00 0.00 N ATOM 501 CA ILE A 36 -9.137 -1.570 2.075 1.00 0.00 C ATOM 502 C ILE A 36 -8.598 -0.479 2.995 1.00 0.00 C ATOM 503 O ILE A 36 -8.263 -0.738 4.152 1.00 0.00 O ATOM 504 CB ILE A 36 -10.675 -1.582 2.159 1.00 0.00 C ATOM 505 CG1 ILE A 36 -11.131 -2.277 3.443 1.00 0.00 C ATOM 506 CG2 ILE A 36 -11.266 -2.271 0.938 1.00 0.00 C ATOM 507 CD1 ILE A 36 -12.626 -2.210 3.669 1.00 0.00 C ATOM 0 H ILE A 36 -8.651 -3.118 3.402 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.839 -1.357 1.048 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.032 -0.552 2.179 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.823 -3.322 3.410 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.623 -1.822 4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.354 -2.272 1.011 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.964 -1.737 0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.905 -3.298 0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.877 -2.723 4.597 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.938 -1.168 3.735 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -13.142 -2.691 2.838 1.00 0.00 H new ATOM 519 N ILE A 37 -8.517 0.740 2.474 1.00 0.00 N ATOM 520 CA ILE A 37 -8.021 1.871 3.249 1.00 0.00 C ATOM 521 C ILE A 37 -8.952 2.188 4.414 1.00 0.00 C ATOM 522 O ILE A 37 -10.126 2.500 4.217 1.00 0.00 O ATOM 523 CB ILE A 37 -7.865 3.128 2.374 1.00 0.00 C ATOM 524 CG1 ILE A 37 -7.168 2.776 1.057 1.00 0.00 C ATOM 525 CG2 ILE A 37 -7.086 4.200 3.121 1.00 0.00 C ATOM 526 CD1 ILE A 37 -8.126 2.394 -0.049 1.00 0.00 C ATOM 0 H ILE A 37 -8.788 0.970 1.518 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.043 1.585 3.636 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.856 3.519 2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.571 3.628 0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.477 1.951 1.230 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -6.984 5.082 2.489 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.618 4.467 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.097 3.820 3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.563 2.157 -0.952 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.705 1.523 0.256 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.801 3.226 -0.250 1.00 0.00 H new ATOM 538 N ALA A 38 -8.419 2.109 5.629 1.00 0.00 N ATOM 539 CA ALA A 38 -9.201 2.392 6.826 1.00 0.00 C ATOM 540 C ALA A 38 -9.095 3.862 7.216 1.00 0.00 C ATOM 541 O ALA A 38 -9.975 4.401 7.886 1.00 0.00 O ATOM 542 CB ALA A 38 -8.745 1.505 7.976 1.00 0.00 C ATOM 0 H ALA A 38 -7.449 1.851 5.810 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.247 2.176 6.607 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.337 1.727 8.864 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.878 0.458 7.703 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.692 1.694 8.186 1.00 0.00 H new ATOM 548 N ASN A 39 -8.012 4.506 6.792 1.00 0.00 N ATOM 549 CA ASN A 39 -7.791 5.914 7.098 1.00 0.00 C ATOM 550 C ASN A 39 -6.571 6.448 6.354 1.00 0.00 C ATOM 551 O ASN A 39 -5.692 5.685 5.954 1.00 0.00 O ATOM 552 CB ASN A 39 -7.607 6.107 8.605 1.00 0.00 C ATOM 553 CG ASN A 39 -8.041 7.485 9.069 1.00 0.00 C ATOM 554 OD1 ASN A 39 -7.284 8.451 8.971 1.00 0.00 O ATOM 555 ND2 ASN A 39 -9.264 7.580 9.576 1.00 0.00 N ATOM 0 H ASN A 39 -7.274 4.075 6.236 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.668 6.473 6.770 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.181 5.349 9.138 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.559 5.953 8.863 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.611 8.481 9.904 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.856 6.752 9.637 1.00 0.00 H new ATOM 562 N MET A 40 -6.524 7.764 6.172 1.00 0.00 N ATOM 563 CA MET A 40 -5.411 8.400 5.478 1.00 0.00 C ATOM 564 C MET A 40 -4.744 9.448 6.363 1.00 0.00 C ATOM 565 O MET A 40 -5.408 10.338 6.894 1.00 0.00 O ATOM 566 CB MET A 40 -5.895 9.046 4.178 1.00 0.00 C ATOM 567 CG MET A 40 -5.989 8.074 3.014 1.00 0.00 C ATOM 568 SD MET A 40 -6.262 8.904 1.437 1.00 0.00 S ATOM 569 CE MET A 40 -7.984 8.510 1.140 1.00 0.00 C ATOM 0 H MET A 40 -7.244 8.410 6.496 1.00 0.00 H new ATOM 0 HA MET A 40 -4.676 7.630 5.242 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.875 9.493 4.347 1.00 0.00 H new ATOM 0 HB3 MET A 40 -5.217 9.856 3.910 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.071 7.490 2.958 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.803 7.372 3.197 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.317 8.999 0.224 1.00 0.00 H new ATOM 0 HE2 MET A 40 -8.098 7.431 1.037 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.587 8.860 1.978 1.00 0.00 H new ATOM 579 N MET A 41 -3.429 9.335 6.519 1.00 0.00 N ATOM 580 CA MET A 41 -2.674 10.274 7.340 1.00 0.00 C ATOM 581 C MET A 41 -3.037 11.715 6.992 1.00 0.00 C ATOM 582 O MET A 41 -3.426 12.011 5.862 1.00 0.00 O ATOM 583 CB MET A 41 -1.172 10.055 7.153 1.00 0.00 C ATOM 584 CG MET A 41 -0.321 10.736 8.213 1.00 0.00 C ATOM 585 SD MET A 41 -0.397 9.899 9.808 1.00 0.00 S ATOM 586 CE MET A 41 0.294 8.302 9.385 1.00 0.00 C ATOM 0 H MET A 41 -2.865 8.603 6.088 1.00 0.00 H new ATOM 0 HA MET A 41 -2.933 10.095 8.384 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.965 8.985 7.165 1.00 0.00 H new ATOM 0 HB3 MET A 41 -0.879 10.425 6.171 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.715 10.771 7.875 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.653 11.767 8.332 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.754 7.859 10.268 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.498 7.647 9.022 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.047 8.426 8.607 1.00 0.00 H new ATOM 596 N HIS A 42 -2.907 12.606 7.970 1.00 0.00 N ATOM 597 CA HIS A 42 -3.222 14.015 7.766 1.00 0.00 C ATOM 598 C HIS A 42 -2.031 14.756 7.166 1.00 0.00 C ATOM 599 O HIS A 42 -1.463 15.650 7.792 1.00 0.00 O ATOM 600 CB HIS A 42 -3.627 14.666 9.089 1.00 0.00 C ATOM 601 CG HIS A 42 -5.086 14.530 9.401 1.00 0.00 C ATOM 602 ND1 HIS A 42 -5.845 15.560 9.914 1.00 0.00 N ATOM 603 CD2 HIS A 42 -5.925 13.476 9.268 1.00 0.00 C ATOM 604 CE1 HIS A 42 -7.088 15.146 10.085 1.00 0.00 C ATOM 605 NE2 HIS A 42 -7.163 13.885 9.700 1.00 0.00 N ATOM 0 H HIS A 42 -2.586 12.377 8.911 1.00 0.00 H new ATOM 0 HA HIS A 42 -4.057 14.078 7.068 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.048 14.219 9.897 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -3.367 15.724 9.058 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -5.669 12.496 8.892 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -7.904 15.738 10.473 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -8.004 13.308 9.720 1.00 0.00 H new ATOM 614 N GLY A 43 -1.657 14.377 5.947 1.00 0.00 N ATOM 615 CA GLY A 43 -0.535 15.015 5.283 1.00 0.00 C ATOM 616 C GLY A 43 0.453 14.012 4.722 1.00 0.00 C ATOM 617 O GLY A 43 1.647 14.293 4.627 1.00 0.00 O ATOM 0 H GLY A 43 -2.111 13.640 5.408 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.906 15.646 4.475 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.023 15.669 5.989 1.00 0.00 H new ATOM 621 N GLY A 44 -0.045 12.837 4.350 1.00 0.00 N ATOM 622 CA GLY A 44 0.816 11.805 3.802 1.00 0.00 C ATOM 623 C GLY A 44 0.740 11.730 2.290 1.00 0.00 C ATOM 624 O GLY A 44 0.039 12.508 1.642 1.00 0.00 O ATOM 0 H GLY A 44 -1.030 12.581 4.418 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.846 11.998 4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.536 10.840 4.225 1.00 0.00 H new ATOM 628 N PRO A 45 1.477 10.775 1.703 1.00 0.00 N ATOM 629 CA PRO A 45 1.508 10.578 0.251 1.00 0.00 C ATOM 630 C PRO A 45 0.191 10.031 -0.288 1.00 0.00 C ATOM 631 O PRO A 45 -0.214 10.350 -1.406 1.00 0.00 O ATOM 632 CB PRO A 45 2.631 9.558 0.054 1.00 0.00 C ATOM 633 CG PRO A 45 2.701 8.818 1.345 1.00 0.00 C ATOM 634 CD PRO A 45 2.336 9.812 2.413 1.00 0.00 C ATOM 0 HA PRO A 45 1.667 11.515 -0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.414 8.886 -0.776 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.577 10.050 -0.172 1.00 0.00 H new ATOM 0 HG2 PRO A 45 2.013 7.972 1.348 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.701 8.417 1.511 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.809 9.337 3.241 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.219 10.294 2.832 1.00 0.00 H new ATOM 642 N ALA A 46 -0.474 9.205 0.513 1.00 0.00 N ATOM 643 CA ALA A 46 -1.747 8.615 0.117 1.00 0.00 C ATOM 644 C ALA A 46 -2.870 9.645 0.174 1.00 0.00 C ATOM 645 O ALA A 46 -3.760 9.653 -0.676 1.00 0.00 O ATOM 646 CB ALA A 46 -2.075 7.424 1.004 1.00 0.00 C ATOM 0 H ALA A 46 -0.152 8.929 1.441 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.656 8.272 -0.914 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.028 6.993 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.290 6.673 0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.142 7.751 2.042 1.00 0.00 H new ATOM 652 N GLU A 47 -2.822 10.512 1.180 1.00 0.00 N ATOM 653 CA GLU A 47 -3.838 11.545 1.347 1.00 0.00 C ATOM 654 C GLU A 47 -3.705 12.618 0.270 1.00 0.00 C ATOM 655 O GLU A 47 -4.700 13.176 -0.193 1.00 0.00 O ATOM 656 CB GLU A 47 -3.726 12.182 2.734 1.00 0.00 C ATOM 657 CG GLU A 47 -4.590 13.420 2.907 1.00 0.00 C ATOM 658 CD GLU A 47 -5.971 13.096 3.445 1.00 0.00 C ATOM 659 OE1 GLU A 47 -6.760 12.463 2.714 1.00 0.00 O ATOM 660 OE2 GLU A 47 -6.261 13.477 4.599 1.00 0.00 O ATOM 0 H GLU A 47 -2.091 10.520 1.891 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.817 11.075 1.249 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.007 11.445 3.487 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.685 12.447 2.920 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.093 14.114 3.585 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.688 13.928 1.947 1.00 0.00 H new ATOM 667 N LYS A 48 -2.468 12.902 -0.124 1.00 0.00 N ATOM 668 CA LYS A 48 -2.203 13.906 -1.147 1.00 0.00 C ATOM 669 C LYS A 48 -2.407 13.328 -2.544 1.00 0.00 C ATOM 670 O LYS A 48 -2.940 13.996 -3.430 1.00 0.00 O ATOM 671 CB LYS A 48 -0.775 14.440 -1.008 1.00 0.00 C ATOM 672 CG LYS A 48 -0.639 15.554 0.016 1.00 0.00 C ATOM 673 CD LYS A 48 0.819 15.882 0.291 1.00 0.00 C ATOM 674 CE LYS A 48 1.403 14.973 1.362 1.00 0.00 C ATOM 675 NZ LYS A 48 2.626 15.557 1.979 1.00 0.00 N ATOM 0 H LYS A 48 -1.633 12.451 0.250 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.907 14.726 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.115 13.619 -0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.437 14.806 -1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.152 16.446 -0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.128 15.258 0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.396 15.780 -0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.906 16.921 0.608 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.655 14.796 2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.644 14.004 0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.652 15.318 2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.470 15.171 1.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.611 16.591 1.868 1.00 0.00 H new ATOM 689 N SER A 49 -1.982 12.083 -2.732 1.00 0.00 N ATOM 690 CA SER A 49 -2.116 11.416 -4.022 1.00 0.00 C ATOM 691 C SER A 49 -3.553 11.497 -4.528 1.00 0.00 C ATOM 692 O SER A 49 -3.795 11.765 -5.704 1.00 0.00 O ATOM 693 CB SER A 49 -1.685 9.953 -3.911 1.00 0.00 C ATOM 694 OG SER A 49 -2.523 9.240 -3.017 1.00 0.00 O ATOM 0 H SER A 49 -1.542 11.516 -2.008 1.00 0.00 H new ATOM 0 HA SER A 49 -1.468 11.925 -4.735 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.717 9.486 -4.895 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.652 9.900 -3.567 1.00 0.00 H new ATOM 0 HG SER A 49 -2.873 9.853 -2.337 1.00 0.00 H new ATOM 700 N GLY A 50 -4.505 11.264 -3.629 1.00 0.00 N ATOM 701 CA GLY A 50 -5.906 11.315 -4.002 1.00 0.00 C ATOM 702 C GLY A 50 -6.282 10.232 -4.995 1.00 0.00 C ATOM 703 O GLY A 50 -7.321 10.313 -5.650 1.00 0.00 O ATOM 0 H GLY A 50 -4.330 11.041 -2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.521 11.213 -3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.129 12.291 -4.432 1.00 0.00 H new ATOM 707 N LYS A 51 -5.433 9.216 -5.108 1.00 0.00 N ATOM 708 CA LYS A 51 -5.680 8.112 -6.029 1.00 0.00 C ATOM 709 C LYS A 51 -6.659 7.110 -5.426 1.00 0.00 C ATOM 710 O LYS A 51 -7.399 6.439 -6.147 1.00 0.00 O ATOM 711 CB LYS A 51 -4.366 7.410 -6.379 1.00 0.00 C ATOM 712 CG LYS A 51 -3.293 8.351 -6.900 1.00 0.00 C ATOM 713 CD LYS A 51 -3.361 8.491 -8.411 1.00 0.00 C ATOM 714 CE LYS A 51 -4.282 9.629 -8.825 1.00 0.00 C ATOM 715 NZ LYS A 51 -4.233 9.876 -10.293 1.00 0.00 N ATOM 0 H LYS A 51 -4.568 9.134 -4.574 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.120 8.521 -6.938 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.990 6.899 -5.493 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.562 6.644 -7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.411 9.331 -6.437 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.310 7.979 -6.612 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.361 8.669 -8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.715 7.558 -8.848 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.305 9.394 -8.530 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.998 10.538 -8.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.874 10.658 -10.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.262 10.125 -10.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.529 9.017 -10.800 1.00 0.00 H new ATOM 729 N LEU A 52 -6.661 7.015 -4.101 1.00 0.00 N ATOM 730 CA LEU A 52 -7.551 6.095 -3.401 1.00 0.00 C ATOM 731 C LEU A 52 -8.570 6.858 -2.561 1.00 0.00 C ATOM 732 O LEU A 52 -8.584 8.088 -2.550 1.00 0.00 O ATOM 733 CB LEU A 52 -6.743 5.151 -2.510 1.00 0.00 C ATOM 734 CG LEU A 52 -5.428 5.706 -1.963 1.00 0.00 C ATOM 735 CD1 LEU A 52 -4.416 5.884 -3.084 1.00 0.00 C ATOM 736 CD2 LEU A 52 -5.665 7.024 -1.241 1.00 0.00 C ATOM 0 H LEU A 52 -6.056 7.564 -3.490 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.088 5.509 -4.147 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.368 4.855 -1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.524 4.246 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.024 4.990 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.486 6.280 -2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.224 4.921 -3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.812 6.579 -3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.718 7.405 -0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -6.093 7.747 -1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.354 6.866 -0.412 1.00 0.00 H new ATOM 748 N ASN A 53 -9.421 6.118 -1.856 1.00 0.00 N ATOM 749 CA ASN A 53 -10.442 6.725 -1.011 1.00 0.00 C ATOM 750 C ASN A 53 -10.866 5.770 0.101 1.00 0.00 C ATOM 751 O ASN A 53 -10.839 4.551 -0.071 1.00 0.00 O ATOM 752 CB ASN A 53 -11.659 7.121 -1.850 1.00 0.00 C ATOM 753 CG ASN A 53 -11.287 7.474 -3.277 1.00 0.00 C ATOM 754 OD1 ASN A 53 -10.772 6.497 -4.014 1.00 0.00 O flip ATOM 755 ND2 ASN A 53 -11.461 8.613 -3.712 1.00 0.00 N flip ATOM 0 H ASN A 53 -9.423 5.098 -1.854 1.00 0.00 H new ATOM 0 HA ASN A 53 -10.017 7.619 -0.555 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.375 6.299 -1.857 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.156 7.973 -1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -11.860 9.333 -3.110 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -11.206 8.836 -4.674 1.00 0.00 H new ATOM 762 N ILE A 54 -11.258 6.333 1.239 1.00 0.00 N ATOM 763 CA ILE A 54 -11.690 5.532 2.377 1.00 0.00 C ATOM 764 C ILE A 54 -12.716 4.485 1.956 1.00 0.00 C ATOM 765 O ILE A 54 -13.875 4.806 1.699 1.00 0.00 O ATOM 766 CB ILE A 54 -12.295 6.411 3.487 1.00 0.00 C ATOM 767 CG1 ILE A 54 -11.296 7.487 3.918 1.00 0.00 C ATOM 768 CG2 ILE A 54 -12.705 5.555 4.677 1.00 0.00 C ATOM 769 CD1 ILE A 54 -10.064 6.931 4.596 1.00 0.00 C ATOM 0 H ILE A 54 -11.285 7.340 1.397 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.803 5.031 2.765 1.00 0.00 H new ATOM 0 HB ILE A 54 -13.185 6.904 3.095 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.991 8.060 3.042 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.792 8.181 4.596 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -13.131 6.191 5.453 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -13.448 4.823 4.360 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.831 5.037 5.071 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -9.401 7.750 4.874 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -10.358 6.382 5.491 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -9.544 6.259 3.913 1.00 0.00 H new ATOM 781 N GLY A 55 -12.281 3.230 1.890 1.00 0.00 N ATOM 782 CA GLY A 55 -13.175 2.155 1.501 1.00 0.00 C ATOM 783 C GLY A 55 -12.644 1.356 0.327 1.00 0.00 C ATOM 784 O GLY A 55 -12.934 0.167 0.196 1.00 0.00 O ATOM 0 H GLY A 55 -11.326 2.939 2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.329 1.489 2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.148 2.572 1.242 1.00 0.00 H new ATOM 788 N ASP A 56 -11.867 2.010 -0.529 1.00 0.00 N ATOM 789 CA ASP A 56 -11.295 1.353 -1.698 1.00 0.00 C ATOM 790 C ASP A 56 -10.387 0.200 -1.284 1.00 0.00 C ATOM 791 O ASP A 56 -9.753 0.245 -0.230 1.00 0.00 O ATOM 792 CB ASP A 56 -10.511 2.359 -2.542 1.00 0.00 C ATOM 793 CG ASP A 56 -11.368 3.016 -3.606 1.00 0.00 C ATOM 794 OD1 ASP A 56 -12.587 3.162 -3.377 1.00 0.00 O ATOM 795 OD2 ASP A 56 -10.821 3.382 -4.667 1.00 0.00 O ATOM 0 H ASP A 56 -11.619 2.995 -0.435 1.00 0.00 H new ATOM 0 HA ASP A 56 -12.114 0.950 -2.294 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.093 3.127 -1.891 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.671 1.853 -3.018 1.00 0.00 H new ATOM 800 N GLN A 57 -10.330 -0.832 -2.119 1.00 0.00 N ATOM 801 CA GLN A 57 -9.500 -1.998 -1.838 1.00 0.00 C ATOM 802 C GLN A 57 -8.359 -2.109 -2.843 1.00 0.00 C ATOM 803 O GLN A 57 -8.457 -1.612 -3.966 1.00 0.00 O ATOM 804 CB GLN A 57 -10.347 -3.272 -1.866 1.00 0.00 C ATOM 805 CG GLN A 57 -10.402 -3.935 -3.233 1.00 0.00 C ATOM 806 CD GLN A 57 -11.615 -4.830 -3.399 1.00 0.00 C ATOM 807 OE1 GLN A 57 -12.671 -4.386 -3.851 1.00 0.00 O ATOM 808 NE2 GLN A 57 -11.470 -6.098 -3.033 1.00 0.00 N ATOM 0 H GLN A 57 -10.849 -0.885 -2.996 1.00 0.00 H new ATOM 0 HA GLN A 57 -9.072 -1.877 -0.843 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -9.945 -3.982 -1.143 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -11.361 -3.031 -1.547 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.414 -3.166 -4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -9.497 -4.524 -3.384 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -10.577 -6.423 -2.663 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -12.252 -6.747 -3.122 1.00 0.00 H new ATOM 817 N ILE A 58 -7.278 -2.764 -2.433 1.00 0.00 N ATOM 818 CA ILE A 58 -6.118 -2.941 -3.299 1.00 0.00 C ATOM 819 C ILE A 58 -6.048 -4.364 -3.840 1.00 0.00 C ATOM 820 O ILE A 58 -5.931 -5.323 -3.078 1.00 0.00 O ATOM 821 CB ILE A 58 -4.808 -2.620 -2.557 1.00 0.00 C ATOM 822 CG1 ILE A 58 -4.946 -1.313 -1.773 1.00 0.00 C ATOM 823 CG2 ILE A 58 -3.649 -2.535 -3.539 1.00 0.00 C ATOM 824 CD1 ILE A 58 -3.776 -1.031 -0.857 1.00 0.00 C ATOM 0 H ILE A 58 -7.181 -3.181 -1.507 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.235 -2.245 -4.130 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.602 -3.425 -1.851 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -5.054 -0.487 -2.476 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.860 -1.349 -1.181 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.730 -2.307 -2.999 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.539 -3.488 -4.056 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.846 -1.748 -4.267 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -3.942 -0.089 -0.334 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.680 -1.838 -0.130 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.861 -0.962 -1.446 1.00 0.00 H new ATOM 836 N MET A 59 -6.119 -4.494 -5.160 1.00 0.00 N ATOM 837 CA MET A 59 -6.060 -5.802 -5.804 1.00 0.00 C ATOM 838 C MET A 59 -4.653 -6.384 -5.724 1.00 0.00 C ATOM 839 O MET A 59 -4.476 -7.569 -5.440 1.00 0.00 O ATOM 840 CB MET A 59 -6.498 -5.694 -7.266 1.00 0.00 C ATOM 841 CG MET A 59 -7.996 -5.855 -7.465 1.00 0.00 C ATOM 842 SD MET A 59 -8.476 -7.563 -7.787 1.00 0.00 S ATOM 843 CE MET A 59 -8.749 -8.158 -6.120 1.00 0.00 C ATOM 0 H MET A 59 -6.217 -3.710 -5.805 1.00 0.00 H new ATOM 0 HA MET A 59 -6.741 -6.470 -5.277 1.00 0.00 H new ATOM 0 HB2 MET A 59 -6.190 -4.725 -7.658 1.00 0.00 H new ATOM 0 HB3 MET A 59 -5.978 -6.454 -7.849 1.00 0.00 H new ATOM 0 HG2 MET A 59 -8.517 -5.497 -6.577 1.00 0.00 H new ATOM 0 HG3 MET A 59 -8.317 -5.229 -8.297 1.00 0.00 H new ATOM 0 HE1 MET A 59 -8.527 -9.224 -6.073 1.00 0.00 H new ATOM 0 HE2 MET A 59 -8.097 -7.621 -5.431 1.00 0.00 H new ATOM 0 HE3 MET A 59 -9.789 -7.991 -5.840 1.00 0.00 H new ATOM 853 N SER A 60 -3.654 -5.544 -5.976 1.00 0.00 N ATOM 854 CA SER A 60 -2.262 -5.977 -5.936 1.00 0.00 C ATOM 855 C SER A 60 -1.338 -4.808 -5.609 1.00 0.00 C ATOM 856 O SER A 60 -1.765 -3.653 -5.589 1.00 0.00 O ATOM 857 CB SER A 60 -1.861 -6.599 -7.275 1.00 0.00 C ATOM 858 OG SER A 60 -2.094 -5.700 -8.345 1.00 0.00 O ATOM 0 H SER A 60 -3.783 -4.560 -6.210 1.00 0.00 H new ATOM 0 HA SER A 60 -2.163 -6.726 -5.151 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.807 -6.874 -7.250 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.426 -7.517 -7.437 1.00 0.00 H new ATOM 0 HG SER A 60 -1.828 -6.120 -9.189 1.00 0.00 H new ATOM 864 N ILE A 61 -0.072 -5.116 -5.352 1.00 0.00 N ATOM 865 CA ILE A 61 0.913 -4.092 -5.027 1.00 0.00 C ATOM 866 C ILE A 61 2.183 -4.269 -5.851 1.00 0.00 C ATOM 867 O ILE A 61 2.953 -5.204 -5.631 1.00 0.00 O ATOM 868 CB ILE A 61 1.277 -4.117 -3.531 1.00 0.00 C ATOM 869 CG1 ILE A 61 0.116 -3.580 -2.691 1.00 0.00 C ATOM 870 CG2 ILE A 61 2.539 -3.305 -3.280 1.00 0.00 C ATOM 871 CD1 ILE A 61 0.293 -3.799 -1.205 1.00 0.00 C ATOM 0 H ILE A 61 0.296 -6.067 -5.362 1.00 0.00 H new ATOM 0 HA ILE A 61 0.459 -3.130 -5.267 1.00 0.00 H new ATOM 0 HB ILE A 61 1.467 -5.149 -3.236 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.003 -2.513 -2.882 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.808 -4.061 -3.013 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.784 -3.332 -2.218 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.364 -3.728 -3.853 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.375 -2.273 -3.588 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.567 -3.393 -0.672 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.375 -4.867 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.199 -3.295 -0.868 1.00 0.00 H new ATOM 883 N ASN A 62 2.397 -3.364 -6.801 1.00 0.00 N ATOM 884 CA ASN A 62 3.576 -3.419 -7.658 1.00 0.00 C ATOM 885 C ASN A 62 3.650 -4.753 -8.395 1.00 0.00 C ATOM 886 O ASN A 62 4.732 -5.216 -8.754 1.00 0.00 O ATOM 887 CB ASN A 62 4.845 -3.210 -6.829 1.00 0.00 C ATOM 888 CG ASN A 62 5.100 -1.748 -6.521 1.00 0.00 C ATOM 889 OD1 ASN A 62 4.632 -0.861 -7.235 1.00 0.00 O ATOM 890 ND2 ASN A 62 5.846 -1.489 -5.453 1.00 0.00 N ATOM 0 H ASN A 62 1.769 -2.584 -6.997 1.00 0.00 H new ATOM 0 HA ASN A 62 3.497 -2.620 -8.395 1.00 0.00 H new ATOM 0 HB2 ASN A 62 4.761 -3.766 -5.895 1.00 0.00 H new ATOM 0 HB3 ASN A 62 5.699 -3.619 -7.368 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.051 -0.523 -5.196 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.213 -2.256 -4.889 1.00 0.00 H new ATOM 897 N GLY A 63 2.491 -5.365 -8.618 1.00 0.00 N ATOM 898 CA GLY A 63 2.447 -6.639 -9.312 1.00 0.00 C ATOM 899 C GLY A 63 2.349 -7.815 -8.359 1.00 0.00 C ATOM 900 O GLY A 63 2.546 -8.964 -8.756 1.00 0.00 O ATOM 0 H GLY A 63 1.582 -5.002 -8.331 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.593 -6.651 -9.989 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.341 -6.746 -9.926 1.00 0.00 H new ATOM 904 N THR A 64 2.046 -7.528 -7.097 1.00 0.00 N ATOM 905 CA THR A 64 1.926 -8.570 -6.085 1.00 0.00 C ATOM 906 C THR A 64 0.489 -8.695 -5.592 1.00 0.00 C ATOM 907 O THR A 64 -0.013 -7.822 -4.885 1.00 0.00 O ATOM 908 CB THR A 64 2.847 -8.293 -4.881 1.00 0.00 C ATOM 909 OG1 THR A 64 4.205 -8.171 -5.321 1.00 0.00 O ATOM 910 CG2 THR A 64 2.740 -9.406 -3.850 1.00 0.00 C ATOM 0 H THR A 64 1.879 -6.583 -6.751 1.00 0.00 H new ATOM 0 HA THR A 64 2.228 -9.505 -6.557 1.00 0.00 H new ATOM 0 HB THR A 64 2.531 -7.359 -4.417 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.784 -7.993 -4.550 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.399 -9.188 -3.010 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.712 -9.476 -3.496 1.00 0.00 H new ATOM 0 HG23 THR A 64 3.033 -10.352 -4.305 1.00 0.00 H new ATOM 918 N SER A 65 -0.168 -9.787 -5.970 1.00 0.00 N ATOM 919 CA SER A 65 -1.550 -10.024 -5.568 1.00 0.00 C ATOM 920 C SER A 65 -1.661 -10.154 -4.052 1.00 0.00 C ATOM 921 O SER A 65 -0.825 -10.790 -3.409 1.00 0.00 O ATOM 922 CB SER A 65 -2.088 -11.289 -6.240 1.00 0.00 C ATOM 923 OG SER A 65 -1.180 -12.368 -6.099 1.00 0.00 O ATOM 0 H SER A 65 0.234 -10.521 -6.553 1.00 0.00 H new ATOM 0 HA SER A 65 -2.147 -9.169 -5.886 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.048 -11.558 -5.800 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.265 -11.095 -7.298 1.00 0.00 H new ATOM 0 HG SER A 65 -1.548 -13.164 -6.535 1.00 0.00 H new ATOM 929 N LEU A 66 -2.698 -9.546 -3.487 1.00 0.00 N ATOM 930 CA LEU A 66 -2.920 -9.593 -2.046 1.00 0.00 C ATOM 931 C LEU A 66 -4.059 -10.547 -1.701 1.00 0.00 C ATOM 932 O LEU A 66 -4.155 -11.034 -0.575 1.00 0.00 O ATOM 933 CB LEU A 66 -3.233 -8.194 -1.513 1.00 0.00 C ATOM 934 CG LEU A 66 -2.318 -7.070 -2.000 1.00 0.00 C ATOM 935 CD1 LEU A 66 -2.697 -5.751 -1.344 1.00 0.00 C ATOM 936 CD2 LEU A 66 -0.861 -7.408 -1.720 1.00 0.00 C ATOM 0 H LEU A 66 -3.398 -9.015 -4.004 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.008 -9.960 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.258 -7.944 -1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.191 -8.224 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.445 -6.966 -3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -2.035 -4.963 -1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.728 -5.502 -1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.600 -5.842 -0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.225 -6.597 -2.073 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.718 -7.541 -0.648 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.595 -8.329 -2.238 1.00 0.00 H new ATOM 948 N VAL A 67 -4.919 -10.813 -2.679 1.00 0.00 N ATOM 949 CA VAL A 67 -6.049 -11.712 -2.481 1.00 0.00 C ATOM 950 C VAL A 67 -5.629 -12.961 -1.714 1.00 0.00 C ATOM 951 O VAL A 67 -4.788 -13.731 -2.174 1.00 0.00 O ATOM 952 CB VAL A 67 -6.674 -12.133 -3.824 1.00 0.00 C ATOM 953 CG1 VAL A 67 -5.597 -12.311 -4.882 1.00 0.00 C ATOM 954 CG2 VAL A 67 -7.485 -13.409 -3.657 1.00 0.00 C ATOM 0 H VAL A 67 -4.854 -10.418 -3.617 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.791 -11.165 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 67 -7.347 -11.342 -4.155 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -6.058 -12.609 -5.824 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -5.064 -11.370 -5.020 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -4.896 -13.082 -4.562 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.920 -13.692 -4.616 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -6.835 -14.209 -3.303 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.282 -13.241 -2.933 1.00 0.00 H new ATOM 964 N GLY A 68 -6.223 -13.156 -0.540 1.00 0.00 N ATOM 965 CA GLY A 68 -5.898 -14.314 0.272 1.00 0.00 C ATOM 966 C GLY A 68 -4.967 -13.975 1.419 1.00 0.00 C ATOM 967 O GLY A 68 -5.109 -14.506 2.521 1.00 0.00 O ATOM 0 H GLY A 68 -6.923 -12.533 -0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.817 -14.745 0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.434 -15.075 -0.355 1.00 0.00 H new ATOM 971 N LEU A 69 -4.011 -13.090 1.160 1.00 0.00 N ATOM 972 CA LEU A 69 -3.051 -12.681 2.179 1.00 0.00 C ATOM 973 C LEU A 69 -3.755 -12.009 3.353 1.00 0.00 C ATOM 974 O LEU A 69 -4.727 -11.272 3.186 1.00 0.00 O ATOM 975 CB LEU A 69 -2.014 -11.730 1.579 1.00 0.00 C ATOM 976 CG LEU A 69 -1.010 -12.355 0.610 1.00 0.00 C ATOM 977 CD1 LEU A 69 0.015 -11.324 0.164 1.00 0.00 C ATOM 978 CD2 LEU A 69 -0.322 -13.551 1.253 1.00 0.00 C ATOM 0 H LEU A 69 -3.880 -12.642 0.253 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.546 -13.575 2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.542 -10.931 1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.460 -11.267 2.396 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.551 -12.702 -0.270 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.721 -11.787 -0.525 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.492 -10.499 -0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.552 -10.945 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.389 -13.983 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.206 -13.228 2.150 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.068 -14.299 1.521 1.00 0.00 H new ATOM 990 N PRO A 70 -3.254 -12.267 4.571 1.00 0.00 N ATOM 991 CA PRO A 70 -3.819 -11.694 5.796 1.00 0.00 C ATOM 992 C PRO A 70 -3.570 -10.194 5.904 1.00 0.00 C ATOM 993 O PRO A 70 -2.592 -9.676 5.363 1.00 0.00 O ATOM 994 CB PRO A 70 -3.079 -12.440 6.910 1.00 0.00 C ATOM 995 CG PRO A 70 -1.792 -12.864 6.291 1.00 0.00 C ATOM 996 CD PRO A 70 -2.098 -13.136 4.844 1.00 0.00 C ATOM 0 HA PRO A 70 -4.903 -11.805 5.835 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.910 -11.796 7.773 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.652 -13.299 7.260 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -1.036 -12.085 6.390 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -1.398 -13.755 6.781 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -1.252 -12.893 4.202 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.336 -14.186 4.674 1.00 0.00 H new ATOM 1004 N LEU A 71 -4.459 -9.500 6.604 1.00 0.00 N ATOM 1005 CA LEU A 71 -4.336 -8.057 6.783 1.00 0.00 C ATOM 1006 C LEU A 71 -2.961 -7.693 7.335 1.00 0.00 C ATOM 1007 O LEU A 71 -2.429 -6.621 7.046 1.00 0.00 O ATOM 1008 CB LEU A 71 -5.428 -7.544 7.724 1.00 0.00 C ATOM 1009 CG LEU A 71 -5.185 -6.170 8.348 1.00 0.00 C ATOM 1010 CD1 LEU A 71 -5.308 -5.077 7.298 1.00 0.00 C ATOM 1011 CD2 LEU A 71 -6.157 -5.924 9.493 1.00 0.00 C ATOM 0 H LEU A 71 -5.274 -9.913 7.058 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.454 -7.583 5.808 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -6.368 -7.509 7.173 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -5.556 -8.268 8.528 1.00 0.00 H new ATOM 0 HG LEU A 71 -4.171 -6.149 8.748 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -5.132 -4.106 7.761 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.571 -5.243 6.512 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.309 -5.097 6.867 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.969 -4.941 9.925 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.179 -5.966 9.118 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -6.020 -6.689 10.258 1.00 0.00 H new ATOM 1023 N SER A 72 -2.390 -8.593 8.129 1.00 0.00 N ATOM 1024 CA SER A 72 -1.078 -8.366 8.722 1.00 0.00 C ATOM 1025 C SER A 72 0.018 -8.438 7.663 1.00 0.00 C ATOM 1026 O SER A 72 0.917 -7.598 7.623 1.00 0.00 O ATOM 1027 CB SER A 72 -0.807 -9.394 9.823 1.00 0.00 C ATOM 1028 OG SER A 72 0.165 -8.918 10.737 1.00 0.00 O ATOM 0 H SER A 72 -2.816 -9.486 8.376 1.00 0.00 H new ATOM 0 HA SER A 72 -1.073 -7.367 9.158 1.00 0.00 H new ATOM 0 HB2 SER A 72 -1.733 -9.615 10.354 1.00 0.00 H new ATOM 0 HB3 SER A 72 -0.465 -10.328 9.377 1.00 0.00 H new ATOM 0 HG SER A 72 0.319 -9.592 11.431 1.00 0.00 H new ATOM 1034 N THR A 73 -0.064 -9.450 6.804 1.00 0.00 N ATOM 1035 CA THR A 73 0.919 -9.634 5.744 1.00 0.00 C ATOM 1036 C THR A 73 0.848 -8.503 4.725 1.00 0.00 C ATOM 1037 O THR A 73 1.852 -7.850 4.437 1.00 0.00 O ATOM 1038 CB THR A 73 0.717 -10.977 5.018 1.00 0.00 C ATOM 1039 OG1 THR A 73 1.136 -12.057 5.860 1.00 0.00 O ATOM 1040 CG2 THR A 73 1.500 -11.011 3.714 1.00 0.00 C ATOM 0 H THR A 73 -0.801 -10.154 6.822 1.00 0.00 H new ATOM 0 HA THR A 73 1.900 -9.630 6.219 1.00 0.00 H new ATOM 0 HB THR A 73 -0.343 -11.085 4.789 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.003 -11.810 6.799 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.342 -11.969 3.219 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.158 -10.206 3.063 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.562 -10.882 3.924 1.00 0.00 H new ATOM 1048 N CYS A 74 -0.343 -8.275 4.183 1.00 0.00 N ATOM 1049 CA CYS A 74 -0.545 -7.221 3.195 1.00 0.00 C ATOM 1050 C CYS A 74 0.051 -5.902 3.678 1.00 0.00 C ATOM 1051 O CYS A 74 0.669 -5.171 2.905 1.00 0.00 O ATOM 1052 CB CYS A 74 -2.036 -7.045 2.904 1.00 0.00 C ATOM 1053 SG CYS A 74 -2.884 -8.575 2.445 1.00 0.00 S ATOM 0 H CYS A 74 -1.184 -8.806 4.411 1.00 0.00 H new ATOM 0 HA CYS A 74 -0.036 -7.515 2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -2.520 -6.624 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -2.155 -6.320 2.098 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.943 -9.365 3.476 1.00 0.00 H new ATOM 1059 N GLN A 75 -0.142 -5.605 4.959 1.00 0.00 N ATOM 1060 CA GLN A 75 0.374 -4.373 5.543 1.00 0.00 C ATOM 1061 C GLN A 75 1.888 -4.286 5.379 1.00 0.00 C ATOM 1062 O GLN A 75 2.418 -3.262 4.948 1.00 0.00 O ATOM 1063 CB GLN A 75 0.004 -4.292 7.025 1.00 0.00 C ATOM 1064 CG GLN A 75 -1.368 -3.687 7.277 1.00 0.00 C ATOM 1065 CD GLN A 75 -1.738 -3.673 8.747 1.00 0.00 C ATOM 1066 OE1 GLN A 75 -1.037 -4.247 9.581 1.00 0.00 O ATOM 1067 NE2 GLN A 75 -2.846 -3.017 9.072 1.00 0.00 N ATOM 0 H GLN A 75 -0.652 -6.200 5.612 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.079 -3.533 5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 75 0.035 -5.294 7.454 1.00 0.00 H new ATOM 0 HB3 GLN A 75 0.755 -3.699 7.547 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.388 -2.668 6.891 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.118 -4.252 6.723 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.397 -2.556 8.348 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -3.146 -2.975 10.046 1.00 0.00 H new ATOM 1076 N SER A 76 2.579 -5.367 5.727 1.00 0.00 N ATOM 1077 CA SER A 76 4.033 -5.410 5.623 1.00 0.00 C ATOM 1078 C SER A 76 4.487 -5.059 4.209 1.00 0.00 C ATOM 1079 O SER A 76 5.392 -4.245 4.021 1.00 0.00 O ATOM 1080 CB SER A 76 4.551 -6.798 6.007 1.00 0.00 C ATOM 1081 OG SER A 76 5.872 -6.726 6.515 1.00 0.00 O ATOM 0 H SER A 76 2.156 -6.224 6.083 1.00 0.00 H new ATOM 0 HA SER A 76 4.444 -4.672 6.312 1.00 0.00 H new ATOM 0 HB2 SER A 76 3.894 -7.241 6.755 1.00 0.00 H new ATOM 0 HB3 SER A 76 4.528 -7.452 5.135 1.00 0.00 H new ATOM 0 HG SER A 76 6.180 -7.625 6.755 1.00 0.00 H new ATOM 1087 N ILE A 77 3.853 -5.678 3.220 1.00 0.00 N ATOM 1088 CA ILE A 77 4.190 -5.431 1.824 1.00 0.00 C ATOM 1089 C ILE A 77 4.103 -3.945 1.492 1.00 0.00 C ATOM 1090 O ILE A 77 4.827 -3.448 0.629 1.00 0.00 O ATOM 1091 CB ILE A 77 3.264 -6.213 0.874 1.00 0.00 C ATOM 1092 CG1 ILE A 77 3.330 -7.711 1.179 1.00 0.00 C ATOM 1093 CG2 ILE A 77 3.643 -5.945 -0.575 1.00 0.00 C ATOM 1094 CD1 ILE A 77 2.098 -8.472 0.743 1.00 0.00 C ATOM 0 H ILE A 77 3.103 -6.355 3.359 1.00 0.00 H new ATOM 0 HA ILE A 77 5.215 -5.773 1.682 1.00 0.00 H new ATOM 0 HB ILE A 77 2.240 -5.875 1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.203 -8.136 0.684 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.472 -7.849 2.251 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.979 -6.505 -1.234 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.549 -4.880 -0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.673 -6.258 -0.746 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.215 -9.527 0.991 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.223 -8.074 1.257 1.00 0.00 H new ATOM 0 HD13 ILE A 77 1.966 -8.365 -0.334 1.00 0.00 H new ATOM 1106 N ILE A 78 3.213 -3.242 2.184 1.00 0.00 N ATOM 1107 CA ILE A 78 3.033 -1.812 1.965 1.00 0.00 C ATOM 1108 C ILE A 78 4.083 -1.004 2.719 1.00 0.00 C ATOM 1109 O ILE A 78 4.346 0.154 2.392 1.00 0.00 O ATOM 1110 CB ILE A 78 1.632 -1.347 2.403 1.00 0.00 C ATOM 1111 CG1 ILE A 78 0.561 -1.964 1.501 1.00 0.00 C ATOM 1112 CG2 ILE A 78 1.545 0.172 2.374 1.00 0.00 C ATOM 1113 CD1 ILE A 78 -0.770 -2.163 2.193 1.00 0.00 C ATOM 0 H ILE A 78 2.606 -3.639 2.901 1.00 0.00 H new ATOM 0 HA ILE A 78 3.145 -1.640 0.894 1.00 0.00 H new ATOM 0 HB ILE A 78 1.457 -1.682 3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.417 -1.323 0.631 1.00 0.00 H new ATOM 0 HG13 ILE A 78 0.918 -2.926 1.133 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.549 0.485 2.686 1.00 0.00 H new ATOM 0 HG22 ILE A 78 2.287 0.592 3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 78 1.737 0.528 1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -1.481 -2.604 1.494 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.640 -2.828 3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -1.149 -1.201 2.537 1.00 0.00 H new ATOM 1125 N LYS A 79 4.684 -1.622 3.730 1.00 0.00 N ATOM 1126 CA LYS A 79 5.708 -0.963 4.531 1.00 0.00 C ATOM 1127 C LYS A 79 7.041 -0.931 3.790 1.00 0.00 C ATOM 1128 O LYS A 79 7.905 -0.105 4.081 1.00 0.00 O ATOM 1129 CB LYS A 79 5.876 -1.680 5.873 1.00 0.00 C ATOM 1130 CG LYS A 79 4.642 -1.613 6.756 1.00 0.00 C ATOM 1131 CD LYS A 79 4.807 -2.458 8.009 1.00 0.00 C ATOM 1132 CE LYS A 79 3.478 -2.666 8.719 1.00 0.00 C ATOM 1133 NZ LYS A 79 3.173 -1.555 9.662 1.00 0.00 N ATOM 0 H LYS A 79 4.479 -2.580 4.014 1.00 0.00 H new ATOM 0 HA LYS A 79 5.387 0.063 4.712 1.00 0.00 H new ATOM 0 HB2 LYS A 79 6.124 -2.725 5.689 1.00 0.00 H new ATOM 0 HB3 LYS A 79 6.719 -1.241 6.407 1.00 0.00 H new ATOM 0 HG2 LYS A 79 4.450 -0.577 7.037 1.00 0.00 H new ATOM 0 HG3 LYS A 79 3.773 -1.957 6.195 1.00 0.00 H new ATOM 0 HD2 LYS A 79 5.234 -3.425 7.744 1.00 0.00 H new ATOM 0 HD3 LYS A 79 5.511 -1.974 8.686 1.00 0.00 H new ATOM 0 HE2 LYS A 79 2.680 -2.745 7.980 1.00 0.00 H new ATOM 0 HE3 LYS A 79 3.502 -3.609 9.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 2.259 -1.734 10.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 3.921 -1.496 10.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 3.125 -0.658 9.138 1.00 0.00 H new ATOM 1147 N GLY A 80 7.201 -1.836 2.829 1.00 0.00 N ATOM 1148 CA GLY A 80 8.430 -1.894 2.060 1.00 0.00 C ATOM 1149 C GLY A 80 8.436 -0.915 0.903 1.00 0.00 C ATOM 1150 O GLY A 80 9.193 -1.079 -0.055 1.00 0.00 O ATOM 0 H GLY A 80 6.501 -2.530 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 80 9.275 -1.683 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 80 8.568 -2.905 1.677 1.00 0.00 H new ATOM 1154 N LEU A 81 7.590 0.106 0.989 1.00 0.00 N ATOM 1155 CA LEU A 81 7.499 1.115 -0.061 1.00 0.00 C ATOM 1156 C LEU A 81 8.159 2.419 0.379 1.00 0.00 C ATOM 1157 O LEU A 81 8.204 3.390 -0.376 1.00 0.00 O ATOM 1158 CB LEU A 81 6.036 1.369 -0.427 1.00 0.00 C ATOM 1159 CG LEU A 81 5.155 0.127 -0.568 1.00 0.00 C ATOM 1160 CD1 LEU A 81 3.742 0.519 -0.973 1.00 0.00 C ATOM 1161 CD2 LEU A 81 5.753 -0.839 -1.581 1.00 0.00 C ATOM 0 H LEU A 81 6.957 0.257 1.775 1.00 0.00 H new ATOM 0 HA LEU A 81 8.026 0.740 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.599 2.016 0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 81 6.008 1.919 -1.368 1.00 0.00 H new ATOM 0 HG LEU A 81 5.109 -0.374 0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.129 -0.377 -1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.314 1.172 -0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 81 3.770 1.043 -1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 81 5.113 -1.717 -1.668 1.00 0.00 H new ATOM 0 HD22 LEU A 81 5.830 -0.348 -2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.745 -1.145 -1.250 1.00 0.00 H new ATOM 1173 N LYS A 82 8.671 2.432 1.605 1.00 0.00 N ATOM 1174 CA LYS A 82 9.332 3.614 2.145 1.00 0.00 C ATOM 1175 C LYS A 82 10.639 3.892 1.409 1.00 0.00 C ATOM 1176 O LYS A 82 10.925 5.030 1.041 1.00 0.00 O ATOM 1177 CB LYS A 82 9.605 3.433 3.640 1.00 0.00 C ATOM 1178 CG LYS A 82 10.501 4.508 4.230 1.00 0.00 C ATOM 1179 CD LYS A 82 11.133 4.053 5.534 1.00 0.00 C ATOM 1180 CE LYS A 82 10.233 4.349 6.724 1.00 0.00 C ATOM 1181 NZ LYS A 82 10.539 3.468 7.884 1.00 0.00 N ATOM 0 H LYS A 82 8.641 1.637 2.243 1.00 0.00 H new ATOM 0 HA LYS A 82 8.668 4.467 2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 82 8.656 3.429 4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 82 10.066 2.459 3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 82 11.283 4.764 3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 82 9.919 5.413 4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.336 2.983 5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 82 12.092 4.553 5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 82 10.352 5.392 7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 82 9.191 4.217 6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 9.904 3.701 8.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 10.401 2.474 7.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 11.526 3.612 8.179 1.00 0.00 H new ATOM 1195 N ASN A 83 11.427 2.843 1.197 1.00 0.00 N ATOM 1196 CA ASN A 83 12.704 2.974 0.504 1.00 0.00 C ATOM 1197 C ASN A 83 12.494 3.404 -0.945 1.00 0.00 C ATOM 1198 O ASN A 83 13.453 3.685 -1.663 1.00 0.00 O ATOM 1199 CB ASN A 83 13.470 1.650 0.549 1.00 0.00 C ATOM 1200 CG ASN A 83 12.690 0.509 -0.073 1.00 0.00 C ATOM 1201 OD1 ASN A 83 11.920 -0.173 0.603 1.00 0.00 O ATOM 1202 ND2 ASN A 83 12.886 0.296 -1.369 1.00 0.00 N ATOM 0 H ASN A 83 11.204 1.893 1.495 1.00 0.00 H new ATOM 0 HA ASN A 83 13.288 3.742 1.012 1.00 0.00 H new ATOM 0 HB2 ASN A 83 14.419 1.765 0.026 1.00 0.00 H new ATOM 0 HB3 ASN A 83 13.704 1.404 1.585 1.00 0.00 H new ATOM 0 HD21 ASN A 83 12.388 -0.458 -1.843 1.00 0.00 H new ATOM 0 HD22 ASN A 83 13.534 0.886 -1.891 1.00 0.00 H new ATOM 1209 N GLN A 84 11.234 3.454 -1.365 1.00 0.00 N ATOM 1210 CA GLN A 84 10.900 3.850 -2.728 1.00 0.00 C ATOM 1211 C GLN A 84 9.961 5.053 -2.730 1.00 0.00 C ATOM 1212 O GLN A 84 9.180 5.244 -1.799 1.00 0.00 O ATOM 1213 CB GLN A 84 10.254 2.683 -3.477 1.00 0.00 C ATOM 1214 CG GLN A 84 9.243 1.911 -2.645 1.00 0.00 C ATOM 1215 CD GLN A 84 8.830 0.604 -3.292 1.00 0.00 C ATOM 1216 OE1 GLN A 84 8.219 0.593 -4.361 1.00 0.00 O ATOM 1217 NE2 GLN A 84 9.164 -0.507 -2.647 1.00 0.00 N ATOM 0 H GLN A 84 10.429 3.226 -0.782 1.00 0.00 H new ATOM 0 HA GLN A 84 11.823 4.131 -3.235 1.00 0.00 H new ATOM 0 HB2 GLN A 84 9.761 3.065 -4.371 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.035 2.000 -3.811 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.667 1.707 -1.662 1.00 0.00 H new ATOM 0 HG3 GLN A 84 8.359 2.530 -2.488 1.00 0.00 H new ATOM 0 HE21 GLN A 84 9.671 -0.451 -1.763 1.00 0.00 H new ATOM 0 HE22 GLN A 84 8.914 -1.417 -3.035 1.00 0.00 H new ATOM 1226 N SER A 85 10.044 5.860 -3.783 1.00 0.00 N ATOM 1227 CA SER A 85 9.206 7.046 -3.905 1.00 0.00 C ATOM 1228 C SER A 85 7.951 6.744 -4.719 1.00 0.00 C ATOM 1229 O SER A 85 6.831 6.900 -4.234 1.00 0.00 O ATOM 1230 CB SER A 85 9.989 8.186 -4.558 1.00 0.00 C ATOM 1231 OG SER A 85 10.941 7.687 -5.481 1.00 0.00 O ATOM 0 H SER A 85 10.684 5.714 -4.564 1.00 0.00 H new ATOM 0 HA SER A 85 8.904 7.350 -2.903 1.00 0.00 H new ATOM 0 HB2 SER A 85 9.300 8.859 -5.069 1.00 0.00 H new ATOM 0 HB3 SER A 85 10.495 8.771 -3.790 1.00 0.00 H new ATOM 0 HG SER A 85 11.427 8.435 -5.886 1.00 0.00 H new ATOM 1237 N ARG A 86 8.150 6.310 -5.959 1.00 0.00 N ATOM 1238 CA ARG A 86 7.036 5.986 -6.843 1.00 0.00 C ATOM 1239 C ARG A 86 6.640 4.519 -6.704 1.00 0.00 C ATOM 1240 O ARG A 86 7.450 3.622 -6.940 1.00 0.00 O ATOM 1241 CB ARG A 86 7.404 6.291 -8.296 1.00 0.00 C ATOM 1242 CG ARG A 86 6.221 6.239 -9.248 1.00 0.00 C ATOM 1243 CD ARG A 86 6.617 6.662 -10.654 1.00 0.00 C ATOM 1244 NE ARG A 86 5.527 6.481 -11.608 1.00 0.00 N ATOM 1245 CZ ARG A 86 5.684 6.549 -12.925 1.00 0.00 C ATOM 1246 NH1 ARG A 86 6.881 6.792 -13.442 1.00 0.00 N ATOM 1247 NH2 ARG A 86 4.643 6.373 -13.729 1.00 0.00 N ATOM 0 H ARG A 86 9.072 6.175 -6.375 1.00 0.00 H new ATOM 0 HA ARG A 86 6.185 6.603 -6.554 1.00 0.00 H new ATOM 0 HB2 ARG A 86 7.857 7.281 -8.347 1.00 0.00 H new ATOM 0 HB3 ARG A 86 8.158 5.578 -8.628 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.816 5.227 -9.272 1.00 0.00 H new ATOM 0 HG3 ARG A 86 5.428 6.891 -8.881 1.00 0.00 H new ATOM 0 HD2 ARG A 86 6.921 7.709 -10.645 1.00 0.00 H new ATOM 0 HD3 ARG A 86 7.481 6.082 -10.977 1.00 0.00 H new ATOM 0 HE ARG A 86 4.593 6.292 -11.243 1.00 0.00 H new ATOM 0 HH11 ARG A 86 7.684 6.927 -12.828 1.00 0.00 H new ATOM 0 HH12 ARG A 86 6.999 6.844 -14.454 1.00 0.00 H new ATOM 0 HH21 ARG A 86 3.721 6.185 -13.336 1.00 0.00 H new ATOM 0 HH22 ARG A 86 4.765 6.426 -14.740 1.00 0.00 H new ATOM 1261 N VAL A 87 5.391 4.282 -6.318 1.00 0.00 N ATOM 1262 CA VAL A 87 4.887 2.924 -6.149 1.00 0.00 C ATOM 1263 C VAL A 87 3.602 2.711 -6.941 1.00 0.00 C ATOM 1264 O VAL A 87 2.739 3.588 -6.993 1.00 0.00 O ATOM 1265 CB VAL A 87 4.622 2.605 -4.665 1.00 0.00 C ATOM 1266 CG1 VAL A 87 4.242 1.142 -4.493 1.00 0.00 C ATOM 1267 CG2 VAL A 87 5.839 2.951 -3.820 1.00 0.00 C ATOM 0 H VAL A 87 4.709 5.013 -6.116 1.00 0.00 H new ATOM 0 HA VAL A 87 5.657 2.251 -6.526 1.00 0.00 H new ATOM 0 HB VAL A 87 3.786 3.215 -4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 87 4.059 0.935 -3.439 1.00 0.00 H new ATOM 0 HG12 VAL A 87 3.340 0.931 -5.067 1.00 0.00 H new ATOM 0 HG13 VAL A 87 5.055 0.510 -4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 87 5.634 2.719 -2.775 1.00 0.00 H new ATOM 0 HG22 VAL A 87 6.695 2.368 -4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 87 6.061 4.014 -3.919 1.00 0.00 H new ATOM 1277 N LYS A 88 3.480 1.540 -7.557 1.00 0.00 N ATOM 1278 CA LYS A 88 2.300 1.209 -8.346 1.00 0.00 C ATOM 1279 C LYS A 88 1.415 0.209 -7.608 1.00 0.00 C ATOM 1280 O LYS A 88 1.892 -0.817 -7.122 1.00 0.00 O ATOM 1281 CB LYS A 88 2.713 0.636 -9.703 1.00 0.00 C ATOM 1282 CG LYS A 88 1.555 0.051 -10.494 1.00 0.00 C ATOM 1283 CD LYS A 88 2.031 -0.593 -11.785 1.00 0.00 C ATOM 1284 CE LYS A 88 1.031 -1.618 -12.298 1.00 0.00 C ATOM 1285 NZ LYS A 88 1.060 -1.725 -13.783 1.00 0.00 N ATOM 0 H LYS A 88 4.185 0.804 -7.525 1.00 0.00 H new ATOM 0 HA LYS A 88 1.730 2.125 -8.503 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.184 1.423 -10.292 1.00 0.00 H new ATOM 0 HB3 LYS A 88 3.464 -0.139 -9.548 1.00 0.00 H new ATOM 0 HG2 LYS A 88 1.036 -0.690 -9.886 1.00 0.00 H new ATOM 0 HG3 LYS A 88 0.835 0.837 -10.722 1.00 0.00 H new ATOM 0 HD2 LYS A 88 2.185 0.177 -12.541 1.00 0.00 H new ATOM 0 HD3 LYS A 88 2.995 -1.075 -11.619 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.251 -2.591 -11.859 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.028 -1.341 -11.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.365 -2.433 -14.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.825 -0.803 -14.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 2.010 -2.014 -14.092 1.00 0.00 H new ATOM 1299 N LEU A 89 0.125 0.515 -7.528 1.00 0.00 N ATOM 1300 CA LEU A 89 -0.828 -0.358 -6.851 1.00 0.00 C ATOM 1301 C LEU A 89 -2.184 -0.330 -7.548 1.00 0.00 C ATOM 1302 O LEU A 89 -2.615 0.708 -8.046 1.00 0.00 O ATOM 1303 CB LEU A 89 -0.985 0.063 -5.388 1.00 0.00 C ATOM 1304 CG LEU A 89 0.236 0.720 -4.744 1.00 0.00 C ATOM 1305 CD1 LEU A 89 -0.186 1.619 -3.593 1.00 0.00 C ATOM 1306 CD2 LEU A 89 1.220 -0.337 -4.265 1.00 0.00 C ATOM 0 H LEU A 89 -0.285 1.361 -7.923 1.00 0.00 H new ATOM 0 HA LEU A 89 -0.441 -1.376 -6.891 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -1.824 0.755 -5.318 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.249 -0.818 -4.803 1.00 0.00 H new ATOM 0 HG LEU A 89 0.732 1.335 -5.495 1.00 0.00 H new ATOM 0 HD11 LEU A 89 0.697 2.078 -3.147 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.851 2.398 -3.965 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -0.706 1.027 -2.840 1.00 0.00 H new ATOM 0 HD21 LEU A 89 2.083 0.149 -3.809 1.00 0.00 H new ATOM 0 HD22 LEU A 89 0.735 -0.979 -3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 89 1.548 -0.939 -5.112 1.00 0.00 H new ATOM 1318 N ASN A 90 -2.852 -1.479 -7.578 1.00 0.00 N ATOM 1319 CA ASN A 90 -4.160 -1.586 -8.213 1.00 0.00 C ATOM 1320 C ASN A 90 -5.278 -1.414 -7.189 1.00 0.00 C ATOM 1321 O ASN A 90 -5.380 -2.182 -6.232 1.00 0.00 O ATOM 1322 CB ASN A 90 -4.301 -2.938 -8.916 1.00 0.00 C ATOM 1323 CG ASN A 90 -5.321 -2.904 -10.037 1.00 0.00 C ATOM 1324 OD1 ASN A 90 -6.223 -1.930 -9.987 1.00 0.00 O flip ATOM 1325 ND2 ASN A 90 -5.298 -3.743 -10.938 1.00 0.00 N flip ATOM 0 H ASN A 90 -2.509 -2.349 -7.170 1.00 0.00 H new ATOM 0 HA ASN A 90 -4.243 -0.789 -8.952 1.00 0.00 H new ATOM 0 HB2 ASN A 90 -3.333 -3.238 -9.318 1.00 0.00 H new ATOM 0 HB3 ASN A 90 -4.591 -3.695 -8.187 1.00 0.00 H new ATOM 0 HD21 ASN A 90 -4.587 -4.474 -10.936 1.00 0.00 H new ATOM 0 HD22 ASN A 90 -5.990 -3.707 -11.686 1.00 0.00 H new ATOM 1332 N ILE A 91 -6.113 -0.402 -7.397 1.00 0.00 N ATOM 1333 CA ILE A 91 -7.224 -0.130 -6.493 1.00 0.00 C ATOM 1334 C ILE A 91 -8.561 -0.437 -7.158 1.00 0.00 C ATOM 1335 O ILE A 91 -8.718 -0.271 -8.368 1.00 0.00 O ATOM 1336 CB ILE A 91 -7.221 1.336 -6.022 1.00 0.00 C ATOM 1337 CG1 ILE A 91 -5.828 1.734 -5.532 1.00 0.00 C ATOM 1338 CG2 ILE A 91 -8.254 1.542 -4.925 1.00 0.00 C ATOM 1339 CD1 ILE A 91 -5.449 1.103 -4.210 1.00 0.00 C ATOM 0 H ILE A 91 -6.042 0.243 -8.184 1.00 0.00 H new ATOM 0 HA ILE A 91 -7.094 -0.780 -5.628 1.00 0.00 H new ATOM 0 HB ILE A 91 -7.484 1.974 -6.866 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -5.092 1.451 -6.285 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -5.782 2.819 -5.434 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -8.240 2.583 -4.603 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -9.244 1.294 -5.307 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -8.019 0.897 -4.078 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -4.449 1.430 -3.924 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -6.163 1.407 -3.444 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -5.462 0.017 -4.308 1.00 0.00 H new ATOM 1351 N VAL A 92 -9.525 -0.883 -6.359 1.00 0.00 N ATOM 1352 CA VAL A 92 -10.851 -1.210 -6.869 1.00 0.00 C ATOM 1353 C VAL A 92 -11.931 -0.877 -5.846 1.00 0.00 C ATOM 1354 O VAL A 92 -12.037 -1.527 -4.806 1.00 0.00 O ATOM 1355 CB VAL A 92 -10.957 -2.700 -7.244 1.00 0.00 C ATOM 1356 CG1 VAL A 92 -12.382 -3.050 -7.644 1.00 0.00 C ATOM 1357 CG2 VAL A 92 -9.983 -3.037 -8.363 1.00 0.00 C ATOM 0 H VAL A 92 -9.412 -1.026 -5.355 1.00 0.00 H new ATOM 0 HA VAL A 92 -11.003 -0.606 -7.764 1.00 0.00 H new ATOM 0 HB VAL A 92 -10.693 -3.297 -6.371 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -12.437 -4.107 -7.906 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -13.054 -2.847 -6.810 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -12.677 -2.448 -8.503 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -10.071 -4.094 -8.616 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -10.214 -2.433 -9.241 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -8.965 -2.826 -8.035 1.00 0.00 H new ATOM 1367 N SER A 93 -12.732 0.141 -6.148 1.00 0.00 N ATOM 1368 CA SER A 93 -13.802 0.563 -5.252 1.00 0.00 C ATOM 1369 C SER A 93 -14.502 -0.644 -4.635 1.00 0.00 C ATOM 1370 O SER A 93 -15.253 -1.351 -5.306 1.00 0.00 O ATOM 1371 CB SER A 93 -14.817 1.424 -6.007 1.00 0.00 C ATOM 1372 OG SER A 93 -16.113 1.290 -5.451 1.00 0.00 O ATOM 0 H SER A 93 -12.660 0.688 -7.006 1.00 0.00 H new ATOM 0 HA SER A 93 -13.359 1.154 -4.450 1.00 0.00 H new ATOM 0 HB2 SER A 93 -14.509 2.469 -5.972 1.00 0.00 H new ATOM 0 HB3 SER A 93 -14.836 1.132 -7.057 1.00 0.00 H new ATOM 0 HG SER A 93 -16.743 1.851 -5.950 1.00 0.00 H new ATOM 1378 N GLY A 94 -14.249 -0.875 -3.350 1.00 0.00 N ATOM 1379 CA GLY A 94 -14.861 -1.996 -2.663 1.00 0.00 C ATOM 1380 C GLY A 94 -16.293 -2.233 -3.101 1.00 0.00 C ATOM 1381 O GLY A 94 -17.036 -1.299 -3.402 1.00 0.00 O ATOM 0 H GLY A 94 -13.631 -0.305 -2.773 1.00 0.00 H new ATOM 0 HA2 GLY A 94 -14.274 -2.896 -2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 94 -14.838 -1.816 -1.588 1.00 0.00 H new