USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 7 CYS SG : rot 166:sc= 1.8 USER MOD Set 1.2: A 10 CYS SG : rot -71:sc= -4.5! USER MOD Set 1.3: A 55 CYS SG : rot -126:sc= 0.271 USER MOD Set 1.4: A 58 CYS SG : rot 142:sc= 0.344 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 17:sc= 0.485 USER MOD Single : A 34 ASN : amide:sc= -0.533 K(o=-0.53,f=-6.6!) USER MOD Single : A 38 ASN : amide:sc= -0.0133 X(o=-0.013,f=0) USER MOD Single : A 40 MET CE :methyl -165:sc= 0 (180deg=-0.468) USER MOD Single : A 50 HIS : no HD1:sc= -0.278 X(o=-0.28,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0761 USER MOD Single : A 59 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.422 4.420 -5.892 1.00 0.00 N ATOM 59 CA LEU A 3 -3.175 3.102 -5.320 1.00 0.00 C ATOM 60 C LEU A 3 -2.460 3.253 -3.993 1.00 0.00 C ATOM 61 O LEU A 3 -1.773 4.251 -3.761 1.00 0.00 O ATOM 62 CB LEU A 3 -2.330 2.228 -6.258 1.00 0.00 C ATOM 63 CG LEU A 3 -3.009 1.787 -7.548 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.959 2.901 -8.553 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.354 0.535 -8.104 1.00 0.00 C ATOM 0 HA LEU A 3 -4.138 2.611 -5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.424 2.777 -6.516 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.019 1.338 -5.711 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.051 1.550 -7.332 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.446 2.582 -9.475 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.475 3.774 -8.154 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.920 3.157 -8.761 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.857 0.240 -9.025 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.303 0.736 -8.312 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.431 -0.271 -7.374 1.00 0.00 H new ATOM 77 N HIS A 4 -2.619 2.271 -3.123 1.00 0.00 N ATOM 78 CA HIS A 4 -1.942 2.295 -1.838 1.00 0.00 C ATOM 79 C HIS A 4 -0.582 1.653 -1.977 1.00 0.00 C ATOM 80 O HIS A 4 -0.467 0.494 -2.377 1.00 0.00 O ATOM 81 CB HIS A 4 -2.733 1.558 -0.758 1.00 0.00 C ATOM 82 CG HIS A 4 -4.015 2.219 -0.357 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.249 1.630 -0.517 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.246 3.418 0.225 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.184 2.438 -0.054 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.602 3.532 0.404 1.00 0.00 N ATOM 0 H HIS A 4 -3.207 1.452 -3.281 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.848 3.337 -1.533 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.955 0.552 -1.113 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.103 1.452 0.125 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.501 4.150 0.498 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.245 2.239 -0.050 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.081 4.330 0.822 1.00 0.00 H new ATOM 95 N TYR A 5 0.432 2.406 -1.626 1.00 0.00 N ATOM 96 CA TYR A 5 1.805 1.942 -1.735 1.00 0.00 C ATOM 97 C TYR A 5 2.299 1.441 -0.391 1.00 0.00 C ATOM 98 O TYR A 5 2.245 2.160 0.605 1.00 0.00 O ATOM 99 CB TYR A 5 2.740 3.057 -2.205 1.00 0.00 C ATOM 100 CG TYR A 5 2.654 3.431 -3.667 1.00 0.00 C ATOM 101 CD1 TYR A 5 1.678 2.918 -4.505 1.00 0.00 C ATOM 102 CD2 TYR A 5 3.578 4.309 -4.201 1.00 0.00 C ATOM 103 CE1 TYR A 5 1.627 3.269 -5.838 1.00 0.00 C ATOM 104 CE2 TYR A 5 3.539 4.669 -5.527 1.00 0.00 C ATOM 105 CZ TYR A 5 2.561 4.147 -6.348 1.00 0.00 C ATOM 106 OH TYR A 5 2.515 4.503 -7.679 1.00 0.00 O ATOM 0 H TYR A 5 0.336 3.353 -1.258 1.00 0.00 H new ATOM 0 HA TYR A 5 1.814 1.136 -2.469 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.536 3.948 -1.611 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.765 2.758 -1.988 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.945 2.232 -4.108 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.346 4.721 -3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.860 2.859 -6.479 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.270 5.357 -5.924 1.00 0.00 H new ATOM 0 HH TYR A 5 3.243 5.129 -7.875 1.00 0.00 H new ATOM 116 N TYR A 6 2.776 0.215 -0.367 1.00 0.00 N ATOM 117 CA TYR A 6 3.398 -0.335 0.822 1.00 0.00 C ATOM 118 C TYR A 6 4.782 -0.840 0.463 1.00 0.00 C ATOM 119 O TYR A 6 4.968 -1.490 -0.563 1.00 0.00 O ATOM 120 CB TYR A 6 2.524 -1.432 1.423 1.00 0.00 C ATOM 121 CG TYR A 6 1.163 -0.922 1.828 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.981 -0.256 3.034 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.057 -1.091 1.001 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.264 0.221 3.401 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.185 -0.618 1.364 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.340 0.038 2.565 1.00 0.00 C ATOM 127 OH TYR A 6 -2.575 0.521 2.930 1.00 0.00 O ATOM 0 H TYR A 6 2.745 -0.424 -1.161 1.00 0.00 H new ATOM 0 HA TYR A 6 3.500 0.438 1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.407 -2.238 0.698 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.024 -1.856 2.293 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.823 -0.109 3.694 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.174 -1.602 0.057 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.391 0.736 4.342 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.033 -0.761 0.710 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.228 0.311 2.230 1.00 0.00 H new ATOM 137 N CYS A 7 5.760 -0.509 1.284 1.00 0.00 N ATOM 138 CA CYS A 7 7.141 -0.659 0.883 1.00 0.00 C ATOM 139 C CYS A 7 7.685 -2.052 1.074 1.00 0.00 C ATOM 140 O CYS A 7 7.364 -2.750 2.036 1.00 0.00 O ATOM 141 CB CYS A 7 8.044 0.323 1.603 1.00 0.00 C ATOM 142 SG CYS A 7 9.740 0.309 0.969 1.00 0.00 S ATOM 0 H CYS A 7 5.624 -0.138 2.224 1.00 0.00 H new ATOM 0 HA CYS A 7 7.139 -0.449 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.632 1.328 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.056 0.086 2.667 1.00 0.00 H new ATOM 0 HG CYS A 7 10.378 1.351 1.414 1.00 0.00 H new ATOM 147 N ARG A 8 8.538 -2.419 0.135 1.00 0.00 N ATOM 148 CA ARG A 8 9.313 -3.630 0.212 1.00 0.00 C ATOM 149 C ARG A 8 10.307 -3.529 1.361 1.00 0.00 C ATOM 150 O ARG A 8 11.094 -2.581 1.428 1.00 0.00 O ATOM 151 CB ARG A 8 10.067 -3.848 -1.105 1.00 0.00 C ATOM 152 CG ARG A 8 10.794 -5.180 -1.188 1.00 0.00 C ATOM 153 CD ARG A 8 11.622 -5.286 -2.458 1.00 0.00 C ATOM 154 NE ARG A 8 12.921 -4.619 -2.342 1.00 0.00 N ATOM 155 CZ ARG A 8 13.940 -4.837 -3.176 1.00 0.00 C ATOM 156 NH1 ARG A 8 13.773 -5.611 -4.241 1.00 0.00 N ATOM 157 NH2 ARG A 8 15.117 -4.265 -2.956 1.00 0.00 N ATOM 0 H ARG A 8 8.709 -1.874 -0.710 1.00 0.00 H new ATOM 0 HA ARG A 8 8.645 -4.473 0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.360 -3.779 -1.932 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.790 -3.043 -1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.442 -5.296 -0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.069 -5.994 -1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.778 -6.338 -2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.066 -4.848 -3.287 1.00 0.00 H new ATOM 0 HE ARG A 8 13.054 -3.951 -1.582 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.865 -6.040 -4.423 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.552 -5.777 -4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.245 -3.657 -2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.894 -4.434 -3.595 1.00 0.00 H new ATOM 171 N HIS A 9 10.186 -4.458 2.295 1.00 0.00 N ATOM 172 CA HIS A 9 11.202 -4.716 3.328 1.00 0.00 C ATOM 173 C HIS A 9 10.952 -3.906 4.598 1.00 0.00 C ATOM 174 O HIS A 9 10.989 -4.457 5.694 1.00 0.00 O ATOM 175 CB HIS A 9 12.624 -4.469 2.784 1.00 0.00 C ATOM 176 CG HIS A 9 13.738 -4.726 3.761 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.377 -5.940 3.872 1.00 0.00 N ATOM 178 CD2 HIS A 9 14.353 -3.902 4.643 1.00 0.00 C ATOM 179 CE1 HIS A 9 15.335 -5.852 4.774 1.00 0.00 C ATOM 180 NE2 HIS A 9 15.345 -4.625 5.258 1.00 0.00 N ATOM 0 H HIS A 9 9.372 -5.068 2.367 1.00 0.00 H new ATOM 0 HA HIS A 9 11.120 -5.769 3.599 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.776 -5.102 1.910 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.691 -3.435 2.445 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.108 -2.867 4.828 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.000 -6.651 5.067 1.00 0.00 H new ATOM 0 HE2 HIS A 9 15.984 -4.272 5.971 1.00 0.00 H new ATOM 189 N CYS A 10 10.696 -2.611 4.472 1.00 0.00 N ATOM 190 CA CYS A 10 10.511 -1.790 5.663 1.00 0.00 C ATOM 191 C CYS A 10 9.022 -1.643 5.993 1.00 0.00 C ATOM 192 O CYS A 10 8.648 -1.382 7.137 1.00 0.00 O ATOM 193 CB CYS A 10 11.183 -0.421 5.497 1.00 0.00 C ATOM 194 SG CYS A 10 10.203 0.787 4.587 1.00 0.00 S ATOM 0 H CYS A 10 10.613 -2.116 3.584 1.00 0.00 H new ATOM 0 HA CYS A 10 10.992 -2.293 6.502 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.407 -0.018 6.485 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.135 -0.558 4.985 1.00 0.00 H new ATOM 0 HG CYS A 10 10.155 0.450 3.332 1.00 0.00 H new ATOM 199 N GLY A 11 8.178 -1.826 4.978 1.00 0.00 N ATOM 200 CA GLY A 11 6.741 -1.844 5.188 1.00 0.00 C ATOM 201 C GLY A 11 6.116 -0.467 5.333 1.00 0.00 C ATOM 202 O GLY A 11 5.001 -0.347 5.835 1.00 0.00 O ATOM 0 H GLY A 11 8.468 -1.963 4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.269 -2.359 4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.523 -2.426 6.084 1.00 0.00 H new ATOM 206 N VAL A 12 6.815 0.574 4.900 1.00 0.00 N ATOM 207 CA VAL A 12 6.281 1.920 4.983 1.00 0.00 C ATOM 208 C VAL A 12 5.226 2.152 3.918 1.00 0.00 C ATOM 209 O VAL A 12 5.326 1.644 2.803 1.00 0.00 O ATOM 210 CB VAL A 12 7.377 3.001 4.854 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.171 2.843 3.579 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.774 4.374 4.871 1.00 0.00 C ATOM 0 H VAL A 12 7.747 0.510 4.491 1.00 0.00 H new ATOM 0 HA VAL A 12 5.832 2.008 5.972 1.00 0.00 H new ATOM 0 HB VAL A 12 8.044 2.874 5.707 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.932 3.622 3.525 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.652 1.865 3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.503 2.928 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.564 5.119 4.779 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.079 4.477 4.037 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.240 4.525 5.809 1.00 0.00 H new ATOM 222 N LYS A 13 4.226 2.924 4.275 1.00 0.00 N ATOM 223 CA LYS A 13 3.162 3.266 3.353 1.00 0.00 C ATOM 224 C LYS A 13 3.589 4.467 2.516 1.00 0.00 C ATOM 225 O LYS A 13 3.447 5.615 2.935 1.00 0.00 O ATOM 226 CB LYS A 13 1.878 3.566 4.125 1.00 0.00 C ATOM 227 CG LYS A 13 1.506 2.482 5.118 1.00 0.00 C ATOM 228 CD LYS A 13 0.209 2.803 5.836 1.00 0.00 C ATOM 229 CE LYS A 13 -0.162 1.716 6.828 1.00 0.00 C ATOM 230 NZ LYS A 13 -1.433 2.023 7.532 1.00 0.00 N ATOM 0 H LYS A 13 4.125 3.331 5.205 1.00 0.00 H new ATOM 0 HA LYS A 13 2.966 2.426 2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.994 4.511 4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.059 3.697 3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.408 1.529 4.598 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.307 2.366 5.848 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.307 3.755 6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.592 2.920 5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.256 0.764 6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.639 1.601 7.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.653 1.258 8.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.335 2.919 8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.203 2.108 6.838 1.00 0.00 H new ATOM 244 N VAL A 14 4.120 4.188 1.330 1.00 0.00 N ATOM 245 CA VAL A 14 4.701 5.228 0.482 1.00 0.00 C ATOM 246 C VAL A 14 3.613 6.051 -0.193 1.00 0.00 C ATOM 247 O VAL A 14 3.841 7.189 -0.595 1.00 0.00 O ATOM 248 CB VAL A 14 5.622 4.659 -0.631 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.905 5.465 -0.732 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.936 3.184 -0.434 1.00 0.00 C ATOM 0 H VAL A 14 4.161 3.250 0.932 1.00 0.00 H new ATOM 0 HA VAL A 14 5.299 5.847 1.151 1.00 0.00 H new ATOM 0 HB VAL A 14 5.072 4.746 -1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.535 5.049 -1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.666 6.502 -0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.436 5.424 0.219 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.583 2.839 -1.240 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.441 3.044 0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.009 2.610 -0.442 1.00 0.00 H new ATOM 260 N GLY A 15 2.433 5.466 -0.316 1.00 0.00 N ATOM 261 CA GLY A 15 1.355 6.125 -1.018 1.00 0.00 C ATOM 262 C GLY A 15 0.032 5.970 -0.309 1.00 0.00 C ATOM 263 O GLY A 15 -0.671 4.978 -0.519 1.00 0.00 O ATOM 0 H GLY A 15 2.203 4.546 0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.587 7.185 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.276 5.715 -2.025 1.00 0.00 H new ATOM 515 N THR A 33 -22.093 4.862 1.167 1.00 0.00 N ATOM 516 CA THR A 33 -23.484 5.059 1.506 1.00 0.00 C ATOM 517 C THR A 33 -24.317 4.030 0.746 1.00 0.00 C ATOM 518 O THR A 33 -23.787 3.356 -0.143 1.00 0.00 O ATOM 519 CB THR A 33 -23.922 6.496 1.132 1.00 0.00 C ATOM 520 OG1 THR A 33 -22.850 7.410 1.398 1.00 0.00 O ATOM 521 CG2 THR A 33 -25.147 6.939 1.917 1.00 0.00 C ATOM 0 HA THR A 33 -23.631 4.929 2.578 1.00 0.00 H new ATOM 0 HB THR A 33 -24.175 6.495 0.072 1.00 0.00 H new ATOM 0 HG1 THR A 33 -22.012 6.911 1.498 1.00 0.00 H new ATOM 0 HG21 THR A 33 -25.420 7.953 1.624 1.00 0.00 H new ATOM 0 HG22 THR A 33 -25.977 6.264 1.707 1.00 0.00 H new ATOM 0 HG23 THR A 33 -24.923 6.918 2.984 1.00 0.00 H new ATOM 529 N ASN A 34 -25.592 3.893 1.093 1.00 0.00 N ATOM 530 CA ASN A 34 -26.480 2.931 0.434 1.00 0.00 C ATOM 531 C ASN A 34 -26.358 2.990 -1.092 1.00 0.00 C ATOM 532 O ASN A 34 -26.268 1.952 -1.755 1.00 0.00 O ATOM 533 CB ASN A 34 -27.943 3.156 0.864 1.00 0.00 C ATOM 534 CG ASN A 34 -28.504 4.517 0.467 1.00 0.00 C ATOM 535 OD1 ASN A 34 -27.777 5.507 0.366 1.00 0.00 O ATOM 536 ND2 ASN A 34 -29.809 4.575 0.247 1.00 0.00 N ATOM 0 H ASN A 34 -26.039 4.437 1.830 1.00 0.00 H new ATOM 0 HA ASN A 34 -26.168 1.936 0.751 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -28.564 2.376 0.424 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -28.014 3.047 1.946 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -30.243 5.460 -0.015 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -30.380 3.735 0.340 1.00 0.00 H new ATOM 543 N GLU A 35 -26.308 4.201 -1.641 1.00 0.00 N ATOM 544 CA GLU A 35 -26.224 4.387 -3.083 1.00 0.00 C ATOM 545 C GLU A 35 -24.938 3.805 -3.668 1.00 0.00 C ATOM 546 O GLU A 35 -24.946 3.288 -4.784 1.00 0.00 O ATOM 547 CB GLU A 35 -26.345 5.866 -3.450 1.00 0.00 C ATOM 548 CG GLU A 35 -25.386 6.769 -2.698 1.00 0.00 C ATOM 549 CD GLU A 35 -25.462 8.208 -3.165 1.00 0.00 C ATOM 550 OE1 GLU A 35 -24.637 8.606 -4.017 1.00 0.00 O ATOM 551 OE2 GLU A 35 -26.347 8.945 -2.690 1.00 0.00 O ATOM 0 H GLU A 35 -26.324 5.069 -1.106 1.00 0.00 H new ATOM 0 HA GLU A 35 -27.061 3.842 -3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -26.171 5.980 -4.520 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -27.366 6.196 -3.256 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -25.609 6.724 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -24.368 6.401 -2.827 1.00 0.00 H new ATOM 558 N GLU A 36 -23.837 3.876 -2.924 1.00 0.00 N ATOM 559 CA GLU A 36 -22.563 3.380 -3.417 1.00 0.00 C ATOM 560 C GLU A 36 -22.506 1.860 -3.294 1.00 0.00 C ATOM 561 O GLU A 36 -21.863 1.185 -4.097 1.00 0.00 O ATOM 562 CB GLU A 36 -21.412 4.053 -2.666 1.00 0.00 C ATOM 563 CG GLU A 36 -20.029 3.685 -3.177 1.00 0.00 C ATOM 564 CD GLU A 36 -18.977 4.692 -2.759 1.00 0.00 C ATOM 565 OE1 GLU A 36 -18.964 5.096 -1.577 1.00 0.00 O ATOM 566 OE2 GLU A 36 -18.160 5.095 -3.615 1.00 0.00 O ATOM 0 H GLU A 36 -23.805 4.270 -1.984 1.00 0.00 H new ATOM 0 HA GLU A 36 -22.462 3.629 -4.473 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -21.534 5.134 -2.732 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -21.479 3.788 -1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.755 2.699 -2.801 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -20.052 3.616 -4.265 1.00 0.00 H new ATOM 573 N ARG A 37 -23.212 1.320 -2.302 1.00 0.00 N ATOM 574 CA ARG A 37 -23.328 -0.126 -2.153 1.00 0.00 C ATOM 575 C ARG A 37 -24.137 -0.695 -3.314 1.00 0.00 C ATOM 576 O ARG A 37 -23.774 -1.711 -3.904 1.00 0.00 O ATOM 577 CB ARG A 37 -23.999 -0.494 -0.826 1.00 0.00 C ATOM 578 CG ARG A 37 -23.269 0.031 0.398 1.00 0.00 C ATOM 579 CD ARG A 37 -23.858 -0.523 1.687 1.00 0.00 C ATOM 580 NE ARG A 37 -25.285 -0.230 1.824 1.00 0.00 N ATOM 581 CZ ARG A 37 -25.909 -0.090 2.993 1.00 0.00 C ATOM 582 NH1 ARG A 37 -25.235 -0.203 4.132 1.00 0.00 N ATOM 583 NH2 ARG A 37 -27.210 0.153 3.020 1.00 0.00 N ATOM 0 H ARG A 37 -23.709 1.860 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 37 -22.325 -0.553 -2.156 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -25.017 -0.105 -0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -24.072 -1.579 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -22.214 -0.237 0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -23.321 1.120 0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -23.708 -1.602 1.717 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -23.321 -0.103 2.538 1.00 0.00 H new ATOM 0 HE ARG A 37 -25.836 -0.127 0.972 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -24.234 -0.398 4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -25.718 -0.095 5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -27.732 0.233 2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -27.690 0.261 3.913 1.00 0.00 H new ATOM 597 N ASN A 38 -25.231 -0.015 -3.635 1.00 0.00 N ATOM 598 CA ASN A 38 -26.077 -0.383 -4.767 1.00 0.00 C ATOM 599 C ASN A 38 -25.326 -0.197 -6.083 1.00 0.00 C ATOM 600 O ASN A 38 -25.550 -0.921 -7.052 1.00 0.00 O ATOM 601 CB ASN A 38 -27.354 0.470 -4.756 1.00 0.00 C ATOM 602 CG ASN A 38 -28.234 0.251 -5.975 1.00 0.00 C ATOM 603 OD1 ASN A 38 -29.048 -0.671 -6.007 1.00 0.00 O ATOM 604 ND2 ASN A 38 -28.098 1.114 -6.973 1.00 0.00 N ATOM 0 H ASN A 38 -25.557 0.804 -3.121 1.00 0.00 H new ATOM 0 HA ASN A 38 -26.348 -1.435 -4.677 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -27.927 0.242 -3.857 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -27.079 1.523 -4.700 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -28.680 1.027 -7.806 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -27.411 1.865 -6.908 1.00 0.00 H new ATOM 611 N ASP A 39 -24.421 0.771 -6.098 1.00 0.00 N ATOM 612 CA ASP A 39 -23.667 1.108 -7.299 1.00 0.00 C ATOM 613 C ASP A 39 -22.664 0.013 -7.646 1.00 0.00 C ATOM 614 O ASP A 39 -22.567 -0.413 -8.797 1.00 0.00 O ATOM 615 CB ASP A 39 -22.942 2.440 -7.100 1.00 0.00 C ATOM 616 CG ASP A 39 -22.284 2.945 -8.364 1.00 0.00 C ATOM 617 OD1 ASP A 39 -21.045 2.850 -8.477 1.00 0.00 O ATOM 618 OD2 ASP A 39 -23.005 3.455 -9.250 1.00 0.00 O ATOM 0 H ASP A 39 -24.189 1.342 -5.285 1.00 0.00 H new ATOM 0 HA ASP A 39 -24.368 1.198 -8.128 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -23.653 3.185 -6.744 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -22.186 2.324 -6.324 1.00 0.00 H new ATOM 623 N MET A 40 -21.929 -0.450 -6.639 1.00 0.00 N ATOM 624 CA MET A 40 -20.917 -1.485 -6.839 1.00 0.00 C ATOM 625 C MET A 40 -21.550 -2.876 -6.853 1.00 0.00 C ATOM 626 O MET A 40 -20.918 -3.852 -7.268 1.00 0.00 O ATOM 627 CB MET A 40 -19.836 -1.389 -5.752 1.00 0.00 C ATOM 628 CG MET A 40 -20.344 -1.594 -4.328 1.00 0.00 C ATOM 629 SD MET A 40 -20.524 -3.331 -3.881 1.00 0.00 S ATOM 630 CE MET A 40 -21.132 -3.191 -2.202 1.00 0.00 C ATOM 0 H MET A 40 -22.015 -0.125 -5.676 1.00 0.00 H new ATOM 0 HA MET A 40 -20.449 -1.323 -7.810 1.00 0.00 H new ATOM 0 HB2 MET A 40 -19.065 -2.131 -5.959 1.00 0.00 H new ATOM 0 HB3 MET A 40 -19.361 -0.410 -5.816 1.00 0.00 H new ATOM 0 HG2 MET A 40 -19.656 -1.116 -3.631 1.00 0.00 H new ATOM 0 HG3 MET A 40 -21.307 -1.095 -4.217 1.00 0.00 H new ATOM 0 HE1 MET A 40 -21.041 -4.154 -1.701 1.00 0.00 H new ATOM 0 HE2 MET A 40 -20.547 -2.445 -1.664 1.00 0.00 H new ATOM 0 HE3 MET A 40 -22.179 -2.888 -2.218 1.00 0.00 H new ATOM 761 N VAL A 49 -6.635 -1.404 -4.258 1.00 0.00 N ATOM 762 CA VAL A 49 -5.344 -1.016 -4.766 1.00 0.00 C ATOM 763 C VAL A 49 -4.265 -1.136 -3.688 1.00 0.00 C ATOM 764 O VAL A 49 -4.034 -0.217 -2.903 1.00 0.00 O ATOM 765 CB VAL A 49 -5.402 0.418 -5.337 1.00 0.00 C ATOM 766 CG1 VAL A 49 -6.114 0.410 -6.682 1.00 0.00 C ATOM 767 CG2 VAL A 49 -6.117 1.374 -4.377 1.00 0.00 C ATOM 0 HA VAL A 49 -5.076 -1.698 -5.573 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.379 0.771 -5.465 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.152 1.424 -7.080 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.572 -0.232 -7.377 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.128 0.032 -6.554 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.140 2.374 -4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.137 1.027 -4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.584 1.402 -3.427 1.00 0.00 H new ATOM 777 N HIS A 50 -3.605 -2.283 -3.674 1.00 0.00 N ATOM 778 CA HIS A 50 -2.577 -2.587 -2.687 1.00 0.00 C ATOM 779 C HIS A 50 -1.310 -3.033 -3.407 1.00 0.00 C ATOM 780 O HIS A 50 -1.183 -4.191 -3.797 1.00 0.00 O ATOM 781 CB HIS A 50 -3.071 -3.693 -1.740 1.00 0.00 C ATOM 782 CG HIS A 50 -2.171 -3.974 -0.567 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.579 -3.843 0.742 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.891 -4.416 -0.510 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.596 -4.192 1.548 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.557 -4.545 0.816 1.00 0.00 N ATOM 0 H HIS A 50 -3.766 -3.032 -4.347 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.361 -1.697 -2.096 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -4.056 -3.416 -1.365 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.195 -4.612 -2.312 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.251 -4.628 -1.353 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.635 -4.189 2.627 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.344 -4.861 1.175 1.00 0.00 H new ATOM 795 N VAL A 51 -0.382 -2.114 -3.583 1.00 0.00 N ATOM 796 CA VAL A 51 0.831 -2.391 -4.336 1.00 0.00 C ATOM 797 C VAL A 51 2.070 -2.244 -3.462 1.00 0.00 C ATOM 798 O VAL A 51 2.121 -1.392 -2.573 1.00 0.00 O ATOM 799 CB VAL A 51 0.957 -1.462 -5.556 1.00 0.00 C ATOM 800 CG1 VAL A 51 -0.098 -1.773 -6.596 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.842 -0.022 -5.136 1.00 0.00 C ATOM 0 H VAL A 51 -0.443 -1.165 -3.215 1.00 0.00 H new ATOM 0 HA VAL A 51 0.760 -3.422 -4.682 1.00 0.00 H new ATOM 0 HB VAL A 51 1.939 -1.632 -5.998 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.018 -1.099 -7.445 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.015 -2.804 -6.932 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.088 -1.640 -6.161 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.933 0.621 -6.012 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.127 0.143 -4.664 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.636 0.215 -4.428 1.00 0.00 H new ATOM 811 N LEU A 52 3.057 -3.092 -3.707 1.00 0.00 N ATOM 812 CA LEU A 52 4.300 -3.046 -2.954 1.00 0.00 C ATOM 813 C LEU A 52 5.405 -2.429 -3.804 1.00 0.00 C ATOM 814 O LEU A 52 5.578 -2.793 -4.968 1.00 0.00 O ATOM 815 CB LEU A 52 4.706 -4.453 -2.501 1.00 0.00 C ATOM 816 CG LEU A 52 3.615 -5.242 -1.774 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.167 -6.569 -1.281 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.047 -4.436 -0.618 1.00 0.00 C ATOM 0 H LEU A 52 3.021 -3.820 -4.421 1.00 0.00 H new ATOM 0 HA LEU A 52 4.147 -2.428 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.022 -5.022 -3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.572 -4.370 -1.844 1.00 0.00 H new ATOM 0 HG LEU A 52 2.806 -5.441 -2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.381 -7.121 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.523 -7.153 -2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.993 -6.387 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.273 -5.016 -0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.843 -4.204 0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.617 -3.509 -0.997 1.00 0.00 H new ATOM 830 N THR A 53 6.145 -1.494 -3.231 1.00 0.00 N ATOM 831 CA THR A 53 7.201 -0.810 -3.961 1.00 0.00 C ATOM 832 C THR A 53 8.285 -0.328 -2.998 1.00 0.00 C ATOM 833 O THR A 53 8.128 -0.425 -1.785 1.00 0.00 O ATOM 834 CB THR A 53 6.631 0.381 -4.773 1.00 0.00 C ATOM 835 OG1 THR A 53 7.646 0.951 -5.610 1.00 0.00 O ATOM 836 CG2 THR A 53 6.064 1.455 -3.856 1.00 0.00 C ATOM 0 H THR A 53 6.035 -1.191 -2.263 1.00 0.00 H new ATOM 0 HA THR A 53 7.644 -1.517 -4.662 1.00 0.00 H new ATOM 0 HB THR A 53 5.824 -0.004 -5.396 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.269 1.700 -6.117 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.672 2.276 -4.456 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.261 1.031 -3.253 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.852 1.828 -3.201 1.00 0.00 H new ATOM 844 N ILE A 54 9.381 0.175 -3.540 1.00 0.00 N ATOM 845 CA ILE A 54 10.503 0.636 -2.734 1.00 0.00 C ATOM 846 C ILE A 54 10.361 2.120 -2.396 1.00 0.00 C ATOM 847 O ILE A 54 10.126 2.949 -3.279 1.00 0.00 O ATOM 848 CB ILE A 54 11.840 0.365 -3.470 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.357 -1.027 -3.133 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.891 1.403 -3.133 1.00 0.00 C ATOM 851 CD1 ILE A 54 12.942 -1.752 -4.323 1.00 0.00 C ATOM 0 H ILE A 54 9.520 0.276 -4.545 1.00 0.00 H new ATOM 0 HA ILE A 54 10.504 0.079 -1.797 1.00 0.00 H new ATOM 0 HB ILE A 54 11.641 0.428 -4.540 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.117 -0.946 -2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.541 -1.620 -2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.812 1.176 -3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.534 2.390 -3.426 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.084 1.391 -2.060 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.291 -2.737 -4.013 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.178 -1.863 -5.093 1.00 0.00 H new ATOM 0 HD13 ILE A 54 13.779 -1.179 -4.723 1.00 0.00 H new ATOM 863 N CYS A 55 10.485 2.441 -1.108 1.00 0.00 N ATOM 864 CA CYS A 55 10.398 3.822 -0.652 1.00 0.00 C ATOM 865 C CYS A 55 11.740 4.523 -0.829 1.00 0.00 C ATOM 866 O CYS A 55 12.739 3.873 -1.143 1.00 0.00 O ATOM 867 CB CYS A 55 9.951 3.896 0.818 1.00 0.00 C ATOM 868 SG CYS A 55 11.227 3.486 2.039 1.00 0.00 S ATOM 0 H CYS A 55 10.646 1.761 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 55 9.649 4.330 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.589 4.904 1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.107 3.220 0.958 1.00 0.00 H new ATOM 0 HG CYS A 55 10.785 2.556 2.833 1.00 0.00 H new ATOM 873 N GLU A 56 11.762 5.830 -0.610 1.00 0.00 N ATOM 874 CA GLU A 56 12.963 6.629 -0.828 1.00 0.00 C ATOM 875 C GLU A 56 14.135 6.090 -0.003 1.00 0.00 C ATOM 876 O GLU A 56 15.232 5.885 -0.525 1.00 0.00 O ATOM 877 CB GLU A 56 12.680 8.087 -0.466 1.00 0.00 C ATOM 878 CG GLU A 56 13.716 9.062 -0.982 1.00 0.00 C ATOM 879 CD GLU A 56 13.420 10.489 -0.575 1.00 0.00 C ATOM 880 OE1 GLU A 56 12.342 11.003 -0.935 1.00 0.00 O ATOM 881 OE2 GLU A 56 14.263 11.104 0.110 1.00 0.00 O ATOM 0 H GLU A 56 10.958 6.363 -0.280 1.00 0.00 H new ATOM 0 HA GLU A 56 13.239 6.567 -1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.704 8.366 -0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.621 8.176 0.619 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.698 8.776 -0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.760 8.999 -2.069 1.00 0.00 H new ATOM 888 N ASP A 57 13.877 5.836 1.277 1.00 0.00 N ATOM 889 CA ASP A 57 14.894 5.315 2.189 1.00 0.00 C ATOM 890 C ASP A 57 15.475 3.994 1.690 1.00 0.00 C ATOM 891 O ASP A 57 16.695 3.810 1.677 1.00 0.00 O ATOM 892 CB ASP A 57 14.300 5.129 3.588 1.00 0.00 C ATOM 893 CG ASP A 57 15.211 4.341 4.510 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.144 4.936 5.086 1.00 0.00 O ATOM 895 OD2 ASP A 57 14.994 3.119 4.665 1.00 0.00 O ATOM 0 H ASP A 57 12.965 5.984 1.710 1.00 0.00 H new ATOM 0 HA ASP A 57 15.705 6.042 2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.103 6.107 4.027 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.341 4.617 3.506 1.00 0.00 H new ATOM 900 N CYS A 58 14.607 3.084 1.264 1.00 0.00 N ATOM 901 CA CYS A 58 15.057 1.787 0.779 1.00 0.00 C ATOM 902 C CYS A 58 15.774 1.925 -0.560 1.00 0.00 C ATOM 903 O CYS A 58 16.778 1.275 -0.782 1.00 0.00 O ATOM 904 CB CYS A 58 13.889 0.804 0.673 1.00 0.00 C ATOM 905 SG CYS A 58 13.212 0.286 2.271 1.00 0.00 S ATOM 0 H CYS A 58 13.596 3.219 1.245 1.00 0.00 H new ATOM 0 HA CYS A 58 15.767 1.387 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.094 1.263 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.220 -0.079 0.127 1.00 0.00 H new ATOM 0 HG CYS A 58 11.919 0.185 2.182 1.00 0.00 H new ATOM 910 N GLN A 59 15.251 2.768 -1.443 1.00 0.00 N ATOM 911 CA GLN A 59 15.917 3.080 -2.714 1.00 0.00 C ATOM 912 C GLN A 59 17.329 3.598 -2.462 1.00 0.00 C ATOM 913 O GLN A 59 18.256 3.291 -3.195 1.00 0.00 O ATOM 914 CB GLN A 59 15.086 4.111 -3.483 1.00 0.00 C ATOM 915 CG GLN A 59 15.370 4.259 -4.987 1.00 0.00 C ATOM 916 CD GLN A 59 16.804 4.581 -5.353 1.00 0.00 C ATOM 917 OE1 GLN A 59 17.592 3.693 -5.688 1.00 0.00 O ATOM 918 NE2 GLN A 59 17.155 5.858 -5.288 1.00 0.00 N ATOM 0 H GLN A 59 14.364 3.252 -1.306 1.00 0.00 H new ATOM 0 HA GLN A 59 15.997 2.173 -3.313 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.033 3.856 -3.361 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.235 5.083 -3.013 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.086 3.332 -5.485 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.727 5.044 -5.384 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.472 6.561 -5.006 1.00 0.00 H new ATOM 0 HE22 GLN A 59 18.108 6.137 -5.520 1.00 0.00 H new ATOM 927 N GLU A 60 17.525 4.365 -1.419 1.00 0.00 N ATOM 928 CA GLU A 60 18.839 4.846 -1.144 1.00 0.00 C ATOM 929 C GLU A 60 19.699 3.747 -0.556 1.00 0.00 C ATOM 930 O GLU A 60 20.880 3.635 -0.880 1.00 0.00 O ATOM 931 CB GLU A 60 18.770 6.030 -0.209 1.00 0.00 C ATOM 932 CG GLU A 60 18.519 7.354 -0.891 1.00 0.00 C ATOM 933 CD GLU A 60 18.643 8.530 0.055 1.00 0.00 C ATOM 934 OE1 GLU A 60 19.778 9.012 0.264 1.00 0.00 O ATOM 935 OE2 GLU A 60 17.610 8.989 0.587 1.00 0.00 O ATOM 0 H GLU A 60 16.802 4.661 -0.763 1.00 0.00 H new ATOM 0 HA GLU A 60 19.297 5.166 -2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.978 5.855 0.520 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.706 6.093 0.346 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.227 7.476 -1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.521 7.349 -1.330 1.00 0.00 H new ATOM 942 N ALA A 61 19.096 2.938 0.302 1.00 0.00 N ATOM 943 CA ALA A 61 19.719 1.712 0.780 1.00 0.00 C ATOM 944 C ALA A 61 20.099 0.845 -0.413 1.00 0.00 C ATOM 945 O ALA A 61 21.068 0.087 -0.398 1.00 0.00 O ATOM 946 CB ALA A 61 18.768 0.970 1.700 1.00 0.00 C ATOM 0 H ALA A 61 18.167 3.111 0.685 1.00 0.00 H new ATOM 0 HA ALA A 61 20.619 1.954 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 61 19.243 0.054 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.520 1.602 2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 61 17.857 0.720 1.157 1.00 0.00 H new ATOM 952 N LEU A 62 19.291 0.980 -1.439 1.00 0.00 N ATOM 953 CA LEU A 62 19.479 0.298 -2.703 1.00 0.00 C ATOM 954 C LEU A 62 20.702 0.829 -3.430 1.00 0.00 C ATOM 955 O LEU A 62 21.654 0.097 -3.715 1.00 0.00 O ATOM 956 CB LEU A 62 18.262 0.549 -3.580 1.00 0.00 C ATOM 957 CG LEU A 62 17.019 -0.293 -3.294 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.435 -0.780 -4.589 1.00 0.00 C ATOM 959 CD2 LEU A 62 17.316 -1.468 -2.387 1.00 0.00 C ATOM 0 H LEU A 62 18.466 1.580 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 62 19.613 -0.766 -2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.988 1.600 -3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.552 0.385 -4.618 1.00 0.00 H new ATOM 0 HG LEU A 62 16.302 0.342 -2.774 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.548 -1.381 -4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 62 16.160 0.074 -5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 62 17.172 -1.387 -5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.401 -2.035 -2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 62 18.058 -2.112 -2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.703 -1.104 -1.435 1.00 0.00 H new ATOM 971 N ASP A 63 20.659 2.124 -3.697 1.00 0.00 N ATOM 972 CA ASP A 63 21.628 2.788 -4.546 1.00 0.00 C ATOM 973 C ASP A 63 23.014 2.915 -3.895 1.00 0.00 C ATOM 974 O ASP A 63 24.010 2.511 -4.499 1.00 0.00 O ATOM 975 CB ASP A 63 21.067 4.155 -4.982 1.00 0.00 C ATOM 976 CG ASP A 63 22.119 5.071 -5.577 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.532 6.034 -4.896 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.531 4.841 -6.734 1.00 0.00 O ATOM 0 H ASP A 63 19.942 2.748 -3.326 1.00 0.00 H new ATOM 0 HA ASP A 63 21.787 2.167 -5.428 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.275 3.998 -5.714 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.613 4.645 -4.121 1.00 0.00 H new