USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 373 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 8 ASN : amide:sc= -4.34 K(o=-4.9,f=-6.7!) USER MOD Set 1.2: A 55 LYS NZ :NH3+ -142:sc= -0.575 (180deg=-1.03!) USER MOD Set 2.1: A 18 ASN : amide:sc= -14.6! C(o=-18!,f=-25!) USER MOD Set 2.2: A 21 THR OG1 : rot 160:sc= -3.85! USER MOD Single : A 6 ASN : amide:sc=-0.00322 X(o=-0.0032,f=-0.31) USER MOD Single : A 12 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.038) USER MOD Single : A 16 ASN : amide:sc= -5.74! C(o=-5.7!,f=-5.6!) USER MOD Single : A 17 CYS SG : rot 17:sc= 1 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.227 K(o=-0.23,f=-1.7!) USER MOD Single : A 31 THR OG1 : rot -76:sc= -3.07! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 146:sc= -0.0831 (180deg=-0.907) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 51 ASN : amide:sc= -0.057 K(o=-0.057,f=-0.81) USER MOD Single : A 57 LYS NZ :NH3+ 149:sc= -0.109 (180deg=-0.856) USER MOD ----------------------------------------------------------------- ATOM 68 N CYS A 5 9.447 60.581 90.769 1.00 0.00 N ATOM 69 CA CYS A 5 7.977 60.531 91.006 1.00 0.00 C ATOM 70 C CYS A 5 7.694 61.280 92.312 1.00 0.00 C ATOM 71 O CYS A 5 8.242 62.338 92.549 1.00 0.00 O ATOM 72 CB CYS A 5 7.508 59.075 91.122 1.00 0.00 C ATOM 73 SG CYS A 5 8.443 58.028 89.978 1.00 0.00 S ATOM 0 HA CYS A 5 7.441 60.991 90.176 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.643 58.721 92.144 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.443 59.009 90.900 1.00 0.00 H new ATOM 78 N ASN A 6 6.871 60.750 93.176 1.00 0.00 N ATOM 79 CA ASN A 6 6.614 61.462 94.458 1.00 0.00 C ATOM 80 C ASN A 6 7.952 61.673 95.168 1.00 0.00 C ATOM 81 O ASN A 6 9.000 61.390 94.622 1.00 0.00 O ATOM 82 CB ASN A 6 5.681 60.629 95.338 1.00 0.00 C ATOM 83 CG ASN A 6 4.304 60.545 94.678 1.00 0.00 C ATOM 84 OD1 ASN A 6 3.741 61.550 94.290 1.00 0.00 O ATOM 85 ND2 ASN A 6 3.734 59.382 94.533 1.00 0.00 N ATOM 0 H ASN A 6 6.373 59.869 93.052 1.00 0.00 H new ATOM 0 HA ASN A 6 6.139 62.424 94.264 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.091 59.629 95.478 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.596 61.080 96.327 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.816 59.315 94.094 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.206 58.538 94.858 1.00 0.00 H new ATOM 92 N ASP A 7 7.939 62.176 96.370 1.00 0.00 N ATOM 93 CA ASP A 7 9.231 62.407 97.084 1.00 0.00 C ATOM 94 C ASP A 7 9.709 61.117 97.768 1.00 0.00 C ATOM 95 O ASP A 7 9.744 61.031 98.979 1.00 0.00 O ATOM 96 CB ASP A 7 9.037 63.498 98.140 1.00 0.00 C ATOM 97 CG ASP A 7 10.378 64.176 98.433 1.00 0.00 C ATOM 98 OD1 ASP A 7 11.397 63.605 98.082 1.00 0.00 O ATOM 99 OD2 ASP A 7 10.362 65.253 99.004 1.00 0.00 O ATOM 0 H ASP A 7 7.099 62.436 96.888 1.00 0.00 H new ATOM 0 HA ASP A 7 9.982 62.718 96.358 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.315 64.235 97.787 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.630 63.065 99.054 1.00 0.00 H new ATOM 104 N ASN A 8 10.084 60.113 97.013 1.00 0.00 N ATOM 105 CA ASN A 8 10.562 58.847 97.650 1.00 0.00 C ATOM 106 C ASN A 8 11.788 58.308 96.900 1.00 0.00 C ATOM 107 O ASN A 8 11.787 57.187 96.427 1.00 0.00 O ATOM 108 CB ASN A 8 9.442 57.807 97.604 1.00 0.00 C ATOM 109 CG ASN A 8 8.100 58.494 97.856 1.00 0.00 C ATOM 110 OD1 ASN A 8 7.958 59.245 98.801 1.00 0.00 O ATOM 111 ND2 ASN A 8 7.102 58.270 97.045 1.00 0.00 N ATOM 0 H ASN A 8 10.080 60.115 95.993 1.00 0.00 H new ATOM 0 HA ASN A 8 10.839 59.049 98.684 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.432 57.310 96.634 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.615 57.036 98.355 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.203 58.725 97.204 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.221 57.640 96.252 1.00 0.00 H new ATOM 118 N ILE A 9 12.838 59.086 96.801 1.00 0.00 N ATOM 119 CA ILE A 9 14.057 58.613 96.085 1.00 0.00 C ATOM 120 C ILE A 9 15.287 59.279 96.696 1.00 0.00 C ATOM 121 O ILE A 9 15.207 60.346 97.272 1.00 0.00 O ATOM 122 CB ILE A 9 13.961 58.984 94.604 1.00 0.00 C ATOM 123 CG1 ILE A 9 13.513 60.440 94.471 1.00 0.00 C ATOM 124 CG2 ILE A 9 12.945 58.073 93.914 1.00 0.00 C ATOM 125 CD1 ILE A 9 14.649 61.267 93.866 1.00 0.00 C ATOM 0 H ILE A 9 12.901 60.028 97.186 1.00 0.00 H new ATOM 0 HA ILE A 9 14.138 57.530 96.180 1.00 0.00 H new ATOM 0 HB ILE A 9 14.937 58.860 94.135 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.626 60.503 93.840 1.00 0.00 H new ATOM 0 HG13 ILE A 9 13.238 60.838 95.448 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.877 58.338 92.859 1.00 0.00 H new ATOM 0 HG22 ILE A 9 13.264 57.035 94.008 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.969 58.196 94.383 1.00 0.00 H new ATOM 0 HD11 ILE A 9 14.332 62.305 93.770 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.524 61.213 94.514 1.00 0.00 H new ATOM 0 HD13 ILE A 9 14.902 60.873 92.882 1.00 0.00 H new ATOM 137 N ASP A 10 16.424 58.661 96.577 1.00 0.00 N ATOM 138 CA ASP A 10 17.659 59.262 97.153 1.00 0.00 C ATOM 139 C ASP A 10 18.556 59.767 96.012 1.00 0.00 C ATOM 140 O ASP A 10 18.830 59.037 95.081 1.00 0.00 O ATOM 141 CB ASP A 10 18.409 58.200 97.958 1.00 0.00 C ATOM 142 CG ASP A 10 18.057 58.337 99.441 1.00 0.00 C ATOM 143 OD1 ASP A 10 16.885 58.501 99.739 1.00 0.00 O ATOM 144 OD2 ASP A 10 18.965 58.274 100.254 1.00 0.00 O ATOM 0 H ASP A 10 16.554 57.766 96.106 1.00 0.00 H new ATOM 0 HA ASP A 10 17.394 60.094 97.805 1.00 0.00 H new ATOM 0 HB2 ASP A 10 18.144 57.205 97.601 1.00 0.00 H new ATOM 0 HB3 ASP A 10 19.484 58.314 97.817 1.00 0.00 H new ATOM 149 N PRO A 11 18.983 61.005 96.115 1.00 0.00 N ATOM 150 CA PRO A 11 19.849 61.634 95.096 1.00 0.00 C ATOM 151 C PRO A 11 21.292 61.149 95.232 1.00 0.00 C ATOM 152 O PRO A 11 22.152 61.494 94.446 1.00 0.00 O ATOM 153 CB PRO A 11 19.762 63.123 95.421 1.00 0.00 C ATOM 154 CG PRO A 11 19.335 63.225 96.901 1.00 0.00 C ATOM 155 CD PRO A 11 18.648 61.892 97.249 1.00 0.00 C ATOM 0 HA PRO A 11 19.540 61.395 94.078 1.00 0.00 H new ATOM 0 HB2 PRO A 11 20.723 63.612 95.260 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.039 63.620 94.774 1.00 0.00 H new ATOM 0 HG2 PRO A 11 20.199 63.396 97.543 1.00 0.00 H new ATOM 0 HG3 PRO A 11 18.655 64.063 97.052 1.00 0.00 H new ATOM 0 HD2 PRO A 11 19.016 61.489 98.192 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.570 62.015 97.354 1.00 0.00 H new ATOM 163 N ASN A 12 21.565 60.365 96.229 1.00 0.00 N ATOM 164 CA ASN A 12 22.957 59.868 96.428 1.00 0.00 C ATOM 165 C ASN A 12 23.240 58.715 95.460 1.00 0.00 C ATOM 166 O ASN A 12 23.978 58.864 94.507 1.00 0.00 O ATOM 167 CB ASN A 12 23.116 59.374 97.868 1.00 0.00 C ATOM 168 CG ASN A 12 23.150 60.572 98.819 1.00 0.00 C ATOM 169 OD1 ASN A 12 22.478 60.578 99.831 1.00 0.00 O ATOM 170 ND2 ASN A 12 23.906 61.597 98.534 1.00 0.00 N ATOM 0 H ASN A 12 20.886 60.043 96.919 1.00 0.00 H new ATOM 0 HA ASN A 12 23.661 60.678 96.237 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.290 58.712 98.130 1.00 0.00 H new ATOM 0 HB3 ASN A 12 24.033 58.793 97.965 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.932 62.401 99.161 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.471 61.594 97.685 1.00 0.00 H new ATOM 177 N ALA A 13 22.662 57.567 95.692 1.00 0.00 N ATOM 178 CA ALA A 13 22.908 56.415 94.779 1.00 0.00 C ATOM 179 C ALA A 13 22.523 56.804 93.348 1.00 0.00 C ATOM 180 O ALA A 13 21.795 57.750 93.128 1.00 0.00 O ATOM 181 CB ALA A 13 22.065 55.218 95.225 1.00 0.00 C ATOM 0 H ALA A 13 22.032 57.378 96.472 1.00 0.00 H new ATOM 0 HA ALA A 13 23.964 56.148 94.812 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.246 54.376 94.556 1.00 0.00 H new ATOM 0 HB2 ALA A 13 22.339 54.939 96.242 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.009 55.485 95.194 1.00 0.00 H new ATOM 187 N VAL A 14 23.008 56.081 92.375 1.00 0.00 N ATOM 188 CA VAL A 14 22.666 56.409 90.961 1.00 0.00 C ATOM 189 C VAL A 14 21.672 55.377 90.424 1.00 0.00 C ATOM 190 O VAL A 14 21.762 54.202 90.722 1.00 0.00 O ATOM 191 CB VAL A 14 23.937 56.382 90.110 1.00 0.00 C ATOM 192 CG1 VAL A 14 23.642 56.982 88.735 1.00 0.00 C ATOM 193 CG2 VAL A 14 25.031 57.201 90.800 1.00 0.00 C ATOM 0 H VAL A 14 23.625 55.278 92.498 1.00 0.00 H new ATOM 0 HA VAL A 14 22.219 57.402 90.916 1.00 0.00 H new ATOM 0 HB VAL A 14 24.274 55.352 89.993 1.00 0.00 H new ATOM 0 HG11 VAL A 14 24.547 56.963 88.128 1.00 0.00 H new ATOM 0 HG12 VAL A 14 22.863 56.399 88.243 1.00 0.00 H new ATOM 0 HG13 VAL A 14 23.305 58.012 88.852 1.00 0.00 H new ATOM 0 HG21 VAL A 14 25.937 57.182 90.194 1.00 0.00 H new ATOM 0 HG22 VAL A 14 24.695 58.231 90.918 1.00 0.00 H new ATOM 0 HG23 VAL A 14 25.242 56.774 91.780 1.00 0.00 H new ATOM 203 N GLY A 15 20.721 55.803 89.636 1.00 0.00 N ATOM 204 CA GLY A 15 19.724 54.839 89.087 1.00 0.00 C ATOM 205 C GLY A 15 18.372 55.048 89.781 1.00 0.00 C ATOM 206 O GLY A 15 17.367 54.508 89.361 1.00 0.00 O ATOM 0 H GLY A 15 20.592 56.773 89.350 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.618 54.982 88.012 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.069 53.816 89.240 1.00 0.00 H new ATOM 210 N ASN A 16 18.337 55.818 90.846 1.00 0.00 N ATOM 211 CA ASN A 16 17.047 56.045 91.561 1.00 0.00 C ATOM 212 C ASN A 16 15.913 56.229 90.551 1.00 0.00 C ATOM 213 O ASN A 16 14.777 55.856 90.801 1.00 0.00 O ATOM 214 CB ASN A 16 17.159 57.300 92.431 1.00 0.00 C ATOM 215 CG ASN A 16 18.123 57.039 93.590 1.00 0.00 C ATOM 216 OD1 ASN A 16 17.710 56.643 94.663 1.00 0.00 O ATOM 217 ND2 ASN A 16 19.400 57.249 93.420 1.00 0.00 N ATOM 0 H ASN A 16 19.145 56.295 91.246 1.00 0.00 H new ATOM 0 HA ASN A 16 16.831 55.180 92.188 1.00 0.00 H new ATOM 0 HB2 ASN A 16 17.514 58.139 91.832 1.00 0.00 H new ATOM 0 HB3 ASN A 16 16.178 57.576 92.817 1.00 0.00 H new ATOM 0 HD21 ASN A 16 20.051 57.081 94.187 1.00 0.00 H new ATOM 0 HD22 ASN A 16 19.747 57.581 92.520 1.00 0.00 H new ATOM 224 N CYS A 17 16.199 56.798 89.409 1.00 0.00 N ATOM 225 CA CYS A 17 15.119 56.997 88.408 1.00 0.00 C ATOM 226 C CYS A 17 15.487 56.310 87.088 1.00 0.00 C ATOM 227 O CYS A 17 16.541 56.536 86.525 1.00 0.00 O ATOM 228 CB CYS A 17 14.896 58.495 88.169 1.00 0.00 C ATOM 229 SG CYS A 17 16.264 59.175 87.193 1.00 0.00 S ATOM 0 H CYS A 17 17.123 57.129 89.132 1.00 0.00 H new ATOM 0 HA CYS A 17 14.200 56.555 88.792 1.00 0.00 H new ATOM 0 HB2 CYS A 17 13.952 58.652 87.647 1.00 0.00 H new ATOM 0 HB3 CYS A 17 14.824 59.017 89.123 1.00 0.00 H new ATOM 0 HG CYS A 17 16.914 58.205 86.623 1.00 0.00 H new ATOM 234 N ASN A 18 14.623 55.464 86.600 1.00 0.00 N ATOM 235 CA ASN A 18 14.900 54.741 85.326 1.00 0.00 C ATOM 236 C ASN A 18 14.169 55.367 84.139 1.00 0.00 C ATOM 237 O ASN A 18 12.957 55.403 84.088 1.00 0.00 O ATOM 238 CB ASN A 18 14.462 53.297 85.475 1.00 0.00 C ATOM 239 CG ASN A 18 15.709 52.423 85.629 1.00 0.00 C ATOM 240 OD1 ASN A 18 15.747 51.308 85.148 1.00 0.00 O ATOM 241 ND2 ASN A 18 16.740 52.888 86.281 1.00 0.00 N ATOM 0 H ASN A 18 13.727 55.240 87.034 1.00 0.00 H new ATOM 0 HA ASN A 18 15.970 54.806 85.128 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.813 53.186 86.343 1.00 0.00 H new ATOM 0 HB3 ASN A 18 13.886 52.984 84.604 1.00 0.00 H new ATOM 0 HD21 ASN A 18 17.577 52.315 86.387 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.708 53.824 86.685 1.00 0.00 H new ATOM 248 N ARG A 19 14.904 55.833 83.167 1.00 0.00 N ATOM 249 CA ARG A 19 14.262 56.434 81.966 1.00 0.00 C ATOM 250 C ARG A 19 13.814 55.320 81.013 1.00 0.00 C ATOM 251 O ARG A 19 12.924 55.503 80.208 1.00 0.00 O ATOM 252 CB ARG A 19 15.269 57.338 81.251 1.00 0.00 C ATOM 253 CG ARG A 19 16.468 56.504 80.794 1.00 0.00 C ATOM 254 CD ARG A 19 17.066 57.118 79.526 1.00 0.00 C ATOM 255 NE ARG A 19 17.636 58.458 79.842 1.00 0.00 N ATOM 256 CZ ARG A 19 18.292 58.641 80.955 1.00 0.00 C ATOM 257 NH1 ARG A 19 19.429 58.029 81.152 1.00 0.00 N ATOM 258 NH2 ARG A 19 17.815 59.440 81.871 1.00 0.00 N ATOM 0 H ARG A 19 15.924 55.823 83.154 1.00 0.00 H new ATOM 0 HA ARG A 19 13.396 57.021 82.272 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.798 57.818 80.393 1.00 0.00 H new ATOM 0 HB3 ARG A 19 15.599 58.133 81.920 1.00 0.00 H new ATOM 0 HG2 ARG A 19 17.220 56.467 81.582 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.158 55.477 80.602 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.842 56.466 79.125 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.299 57.210 78.757 1.00 0.00 H new ATOM 0 HE ARG A 19 17.513 59.232 79.189 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.805 57.408 80.436 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.941 58.172 82.022 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.929 59.921 81.717 1.00 0.00 H new ATOM 0 HH22 ARG A 19 18.328 59.583 82.741 1.00 0.00 H new ATOM 272 N LEU A 20 14.434 54.168 81.085 1.00 0.00 N ATOM 273 CA LEU A 20 14.044 53.057 80.166 1.00 0.00 C ATOM 274 C LEU A 20 12.981 52.164 80.823 1.00 0.00 C ATOM 275 O LEU A 20 12.062 51.711 80.172 1.00 0.00 O ATOM 276 CB LEU A 20 15.279 52.222 79.811 1.00 0.00 C ATOM 277 CG LEU A 20 16.116 51.970 81.067 1.00 0.00 C ATOM 278 CD1 LEU A 20 16.694 50.555 81.022 1.00 0.00 C ATOM 279 CD2 LEU A 20 17.259 52.984 81.129 1.00 0.00 C ATOM 0 H LEU A 20 15.188 53.951 81.736 1.00 0.00 H new ATOM 0 HA LEU A 20 13.624 53.486 79.256 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.973 51.273 79.371 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.877 52.742 79.063 1.00 0.00 H new ATOM 0 HG LEU A 20 15.485 52.076 81.950 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.290 50.377 81.917 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.880 49.831 80.978 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.324 50.447 80.139 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.856 52.805 82.023 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.888 52.877 80.245 1.00 0.00 H new ATOM 0 HD23 LEU A 20 16.849 53.993 81.162 1.00 0.00 H new ATOM 291 N THR A 21 13.084 51.913 82.102 1.00 0.00 N ATOM 292 CA THR A 21 12.060 51.061 82.773 1.00 0.00 C ATOM 293 C THR A 21 10.881 51.949 83.190 1.00 0.00 C ATOM 294 O THR A 21 9.979 51.509 83.875 1.00 0.00 O ATOM 295 CB THR A 21 12.659 50.399 84.017 1.00 0.00 C ATOM 296 OG1 THR A 21 12.768 51.353 85.062 1.00 0.00 O ATOM 297 CG2 THR A 21 14.041 49.834 83.684 1.00 0.00 C ATOM 0 H THR A 21 13.828 52.259 82.707 1.00 0.00 H new ATOM 0 HA THR A 21 11.725 50.284 82.086 1.00 0.00 H new ATOM 0 HB THR A 21 12.008 49.587 84.341 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.838 50.889 85.922 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.465 49.363 84.571 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.950 49.094 82.889 1.00 0.00 H new ATOM 0 HG23 THR A 21 14.694 50.642 83.354 1.00 0.00 H new ATOM 305 N GLY A 22 10.877 53.204 82.787 1.00 0.00 N ATOM 306 CA GLY A 22 9.758 54.104 83.172 1.00 0.00 C ATOM 307 C GLY A 22 10.311 55.337 83.897 1.00 0.00 C ATOM 308 O GLY A 22 10.446 56.388 83.303 1.00 0.00 O ATOM 0 H GLY A 22 11.601 53.633 82.211 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.203 54.410 82.285 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.058 53.574 83.818 1.00 0.00 H new ATOM 312 N GLU A 23 10.636 55.247 85.166 1.00 0.00 N ATOM 313 CA GLU A 23 11.168 56.455 85.852 1.00 0.00 C ATOM 314 C GLU A 23 11.437 56.178 87.342 1.00 0.00 C ATOM 315 O GLU A 23 12.437 56.607 87.867 1.00 0.00 O ATOM 316 CB GLU A 23 10.165 57.584 85.667 1.00 0.00 C ATOM 317 CG GLU A 23 10.415 58.706 86.679 1.00 0.00 C ATOM 318 CD GLU A 23 10.824 59.978 85.935 1.00 0.00 C ATOM 319 OE1 GLU A 23 11.354 59.858 84.843 1.00 0.00 O ATOM 320 OE2 GLU A 23 10.599 61.052 86.468 1.00 0.00 O ATOM 0 H GLU A 23 10.557 54.408 85.740 1.00 0.00 H new ATOM 0 HA GLU A 23 12.125 56.739 85.414 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.239 57.979 84.654 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.152 57.200 85.786 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.515 58.888 87.266 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.198 58.413 87.378 1.00 0.00 H new ATOM 327 N CYS A 24 10.584 55.463 88.036 1.00 0.00 N ATOM 328 CA CYS A 24 10.875 55.185 89.470 1.00 0.00 C ATOM 329 C CYS A 24 11.510 53.803 89.542 1.00 0.00 C ATOM 330 O CYS A 24 10.932 52.829 89.106 1.00 0.00 O ATOM 331 CB CYS A 24 9.586 55.224 90.296 1.00 0.00 C ATOM 332 SG CYS A 24 9.493 56.798 91.190 1.00 0.00 S ATOM 0 H CYS A 24 9.715 55.068 87.676 1.00 0.00 H new ATOM 0 HA CYS A 24 11.548 55.939 89.878 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.720 55.111 89.644 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.566 54.392 90.999 1.00 0.00 H new ATOM 337 N LEU A 25 12.715 53.706 90.029 1.00 0.00 N ATOM 338 CA LEU A 25 13.372 52.373 90.044 1.00 0.00 C ATOM 339 C LEU A 25 13.724 51.924 91.471 1.00 0.00 C ATOM 340 O LEU A 25 14.048 50.774 91.691 1.00 0.00 O ATOM 341 CB LEU A 25 14.646 52.467 89.190 1.00 0.00 C ATOM 342 CG LEU A 25 14.758 51.329 88.167 1.00 0.00 C ATOM 343 CD1 LEU A 25 16.220 50.902 88.040 1.00 0.00 C ATOM 344 CD2 LEU A 25 13.918 50.117 88.561 1.00 0.00 C ATOM 0 H LEU A 25 13.264 54.477 90.410 1.00 0.00 H new ATOM 0 HA LEU A 25 12.685 51.630 89.639 1.00 0.00 H new ATOM 0 HB2 LEU A 25 14.658 53.423 88.667 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.518 52.450 89.843 1.00 0.00 H new ATOM 0 HG LEU A 25 14.381 51.704 87.215 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.301 50.093 87.313 1.00 0.00 H new ATOM 0 HD12 LEU A 25 16.819 51.750 87.708 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.584 50.558 89.008 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.029 49.337 87.808 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.255 49.739 89.526 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.870 50.408 88.631 1.00 0.00 H new ATOM 356 N LYS A 26 13.673 52.797 92.444 1.00 0.00 N ATOM 357 CA LYS A 26 14.022 52.355 93.830 1.00 0.00 C ATOM 358 C LYS A 26 13.381 53.278 94.882 1.00 0.00 C ATOM 359 O LYS A 26 14.054 54.105 95.465 1.00 0.00 O ATOM 360 CB LYS A 26 15.540 52.397 94.015 1.00 0.00 C ATOM 361 CG LYS A 26 16.232 51.862 92.760 1.00 0.00 C ATOM 362 CD LYS A 26 17.749 51.913 92.953 1.00 0.00 C ATOM 363 CE LYS A 26 18.233 50.580 93.528 1.00 0.00 C ATOM 364 NZ LYS A 26 19.722 50.585 93.610 1.00 0.00 N ATOM 0 H LYS A 26 13.411 53.778 92.345 1.00 0.00 H new ATOM 0 HA LYS A 26 13.645 51.341 93.964 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.863 53.419 94.211 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.826 51.800 94.881 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.914 50.838 92.565 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.945 52.456 91.892 1.00 0.00 H new ATOM 0 HD2 LYS A 26 18.241 52.111 92.001 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.014 52.729 93.625 1.00 0.00 H new ATOM 0 HE2 LYS A 26 17.804 50.422 94.518 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.896 49.756 92.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 20.051 49.679 94.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 20.122 50.718 92.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.033 51.362 94.228 1.00 0.00 H new ATOM 378 N CYS A 27 12.105 53.144 95.158 1.00 0.00 N ATOM 379 CA CYS A 27 11.489 54.017 96.197 1.00 0.00 C ATOM 380 C CYS A 27 12.314 53.885 97.483 1.00 0.00 C ATOM 381 O CYS A 27 12.854 52.835 97.769 1.00 0.00 O ATOM 382 CB CYS A 27 10.053 53.555 96.460 1.00 0.00 C ATOM 383 SG CYS A 27 9.118 53.577 94.911 1.00 0.00 S ATOM 0 H CYS A 27 11.474 52.477 94.714 1.00 0.00 H new ATOM 0 HA CYS A 27 11.475 55.055 95.863 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.055 52.550 96.882 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.578 54.207 97.193 1.00 0.00 H new ATOM 388 N ILE A 28 12.439 54.933 98.250 1.00 0.00 N ATOM 389 CA ILE A 28 13.264 54.826 99.499 1.00 0.00 C ATOM 390 C ILE A 28 12.410 54.558 100.741 1.00 0.00 C ATOM 391 O ILE A 28 12.566 53.554 101.398 1.00 0.00 O ATOM 392 CB ILE A 28 14.084 56.102 99.735 1.00 0.00 C ATOM 393 CG1 ILE A 28 13.547 57.277 98.918 1.00 0.00 C ATOM 394 CG2 ILE A 28 15.537 55.854 99.340 1.00 0.00 C ATOM 395 CD1 ILE A 28 13.995 58.588 99.568 1.00 0.00 C ATOM 0 H ILE A 28 12.017 55.845 98.076 1.00 0.00 H new ATOM 0 HA ILE A 28 13.932 53.979 99.344 1.00 0.00 H new ATOM 0 HB ILE A 28 14.010 56.353 100.793 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.914 57.221 97.893 1.00 0.00 H new ATOM 0 HG13 ILE A 28 12.459 57.235 98.869 1.00 0.00 H new ATOM 0 HG21 ILE A 28 16.119 56.760 99.508 1.00 0.00 H new ATOM 0 HG22 ILE A 28 15.945 55.044 99.944 1.00 0.00 H new ATOM 0 HG23 ILE A 28 15.586 55.581 98.286 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.615 59.430 98.989 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.606 58.642 100.585 1.00 0.00 H new ATOM 0 HD13 ILE A 28 15.084 58.628 99.594 1.00 0.00 H new ATOM 407 N TYR A 29 11.562 55.476 101.086 1.00 0.00 N ATOM 408 CA TYR A 29 10.725 55.347 102.320 1.00 0.00 C ATOM 409 C TYR A 29 9.861 54.076 102.311 1.00 0.00 C ATOM 410 O TYR A 29 8.685 54.117 102.025 1.00 0.00 O ATOM 411 CB TYR A 29 9.815 56.570 102.429 1.00 0.00 C ATOM 412 CG TYR A 29 10.657 57.825 102.491 1.00 0.00 C ATOM 413 CD1 TYR A 29 11.821 57.852 103.269 1.00 0.00 C ATOM 414 CD2 TYR A 29 10.272 58.962 101.769 1.00 0.00 C ATOM 415 CE1 TYR A 29 12.599 59.015 103.325 1.00 0.00 C ATOM 416 CE2 TYR A 29 11.051 60.125 101.825 1.00 0.00 C ATOM 417 CZ TYR A 29 12.213 60.151 102.603 1.00 0.00 C ATOM 418 OH TYR A 29 12.981 61.297 102.659 1.00 0.00 O ATOM 0 H TYR A 29 11.404 56.334 100.557 1.00 0.00 H new ATOM 0 HA TYR A 29 11.399 55.280 103.174 1.00 0.00 H new ATOM 0 HB2 TYR A 29 9.143 56.613 101.572 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.192 56.494 103.320 1.00 0.00 H new ATOM 0 HD1 TYR A 29 12.119 56.976 103.826 1.00 0.00 H new ATOM 0 HD2 TYR A 29 9.374 58.942 101.169 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.497 59.036 103.925 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.754 61.001 101.268 1.00 0.00 H new ATOM 0 HH TYR A 29 12.574 61.991 102.100 1.00 0.00 H new ATOM 428 N ASN A 30 10.457 52.967 102.673 1.00 0.00 N ATOM 429 CA ASN A 30 9.742 51.648 102.759 1.00 0.00 C ATOM 430 C ASN A 30 8.464 51.642 101.929 1.00 0.00 C ATOM 431 O ASN A 30 7.403 51.267 102.397 1.00 0.00 O ATOM 432 CB ASN A 30 9.393 51.361 104.220 1.00 0.00 C ATOM 433 CG ASN A 30 10.467 50.458 104.832 1.00 0.00 C ATOM 434 OD1 ASN A 30 11.031 49.623 104.154 1.00 0.00 O ATOM 435 ND2 ASN A 30 10.775 50.591 106.094 1.00 0.00 N ATOM 0 H ASN A 30 11.445 52.917 102.922 1.00 0.00 H new ATOM 0 HA ASN A 30 10.405 50.879 102.363 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.325 52.294 104.779 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.417 50.879 104.284 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.489 49.994 106.510 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.301 51.292 106.663 1.00 0.00 H new ATOM 442 N THR A 31 8.554 52.030 100.699 1.00 0.00 N ATOM 443 CA THR A 31 7.334 52.033 99.844 1.00 0.00 C ATOM 444 C THR A 31 7.554 51.117 98.643 1.00 0.00 C ATOM 445 O THR A 31 8.663 50.938 98.182 1.00 0.00 O ATOM 446 CB THR A 31 7.042 53.451 99.357 1.00 0.00 C ATOM 447 OG1 THR A 31 8.207 54.000 98.755 1.00 0.00 O ATOM 448 CG2 THR A 31 6.617 54.322 100.539 1.00 0.00 C ATOM 0 H THR A 31 9.411 52.345 100.244 1.00 0.00 H new ATOM 0 HA THR A 31 6.486 51.675 100.428 1.00 0.00 H new ATOM 0 HB THR A 31 6.237 53.421 98.622 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.840 54.269 99.453 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.409 55.333 100.190 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.720 53.904 100.995 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.419 54.351 101.277 1.00 0.00 H new ATOM 456 N ALA A 32 6.505 50.519 98.145 1.00 0.00 N ATOM 457 CA ALA A 32 6.669 49.595 96.987 1.00 0.00 C ATOM 458 C ALA A 32 5.861 50.098 95.790 1.00 0.00 C ATOM 459 O ALA A 32 5.275 51.160 95.822 1.00 0.00 O ATOM 460 CB ALA A 32 6.184 48.199 97.379 1.00 0.00 C ATOM 0 H ALA A 32 5.550 50.629 98.486 1.00 0.00 H new ATOM 0 HA ALA A 32 7.723 49.556 96.711 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.303 47.522 96.533 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.770 47.834 98.222 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.132 48.245 97.661 1.00 0.00 H new ATOM 466 N GLY A 33 5.837 49.338 94.729 1.00 0.00 N ATOM 467 CA GLY A 33 5.083 49.765 93.520 1.00 0.00 C ATOM 468 C GLY A 33 6.010 50.582 92.626 1.00 0.00 C ATOM 469 O GLY A 33 6.929 51.227 93.092 1.00 0.00 O ATOM 0 H GLY A 33 6.309 48.437 94.649 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.710 48.894 92.981 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.215 50.359 93.807 1.00 0.00 H new ATOM 473 N PHE A 34 5.793 50.551 91.345 1.00 0.00 N ATOM 474 CA PHE A 34 6.679 51.320 90.426 1.00 0.00 C ATOM 475 C PHE A 34 6.683 52.809 90.815 1.00 0.00 C ATOM 476 O PHE A 34 7.650 53.509 90.586 1.00 0.00 O ATOM 477 CB PHE A 34 6.179 51.165 88.983 1.00 0.00 C ATOM 478 CG PHE A 34 7.251 51.618 88.013 1.00 0.00 C ATOM 479 CD1 PHE A 34 8.494 50.974 87.993 1.00 0.00 C ATOM 480 CD2 PHE A 34 7.003 52.682 87.131 1.00 0.00 C ATOM 481 CE1 PHE A 34 9.486 51.389 87.100 1.00 0.00 C ATOM 482 CE2 PHE A 34 7.998 53.096 86.239 1.00 0.00 C ATOM 483 CZ PHE A 34 9.239 52.451 86.225 1.00 0.00 C ATOM 0 H PHE A 34 5.043 50.029 90.892 1.00 0.00 H new ATOM 0 HA PHE A 34 7.695 50.932 90.504 1.00 0.00 H new ATOM 0 HB2 PHE A 34 5.918 50.125 88.789 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.273 51.754 88.838 1.00 0.00 H new ATOM 0 HD1 PHE A 34 8.687 50.154 88.669 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.045 53.180 87.141 1.00 0.00 H new ATOM 0 HE1 PHE A 34 10.443 50.889 87.086 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.808 53.914 85.561 1.00 0.00 H new ATOM 0 HZ PHE A 34 10.007 52.774 85.538 1.00 0.00 H new ATOM 493 N TYR A 35 5.618 53.308 91.395 1.00 0.00 N ATOM 494 CA TYR A 35 5.590 54.750 91.779 1.00 0.00 C ATOM 495 C TYR A 35 5.477 54.884 93.301 1.00 0.00 C ATOM 496 O TYR A 35 4.968 55.862 93.808 1.00 0.00 O ATOM 497 CB TYR A 35 4.386 55.430 91.123 1.00 0.00 C ATOM 498 CG TYR A 35 4.589 55.483 89.628 1.00 0.00 C ATOM 499 CD1 TYR A 35 5.768 56.023 89.099 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.598 54.991 88.770 1.00 0.00 C ATOM 501 CE1 TYR A 35 5.954 56.072 87.713 1.00 0.00 C ATOM 502 CE2 TYR A 35 3.784 55.039 87.383 1.00 0.00 C ATOM 503 CZ TYR A 35 4.963 55.579 86.854 1.00 0.00 C ATOM 504 OH TYR A 35 5.148 55.627 85.487 1.00 0.00 O ATOM 0 H TYR A 35 4.773 52.781 91.617 1.00 0.00 H new ATOM 0 HA TYR A 35 6.511 55.225 91.442 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.473 54.882 91.357 1.00 0.00 H new ATOM 0 HB3 TYR A 35 4.263 56.438 91.520 1.00 0.00 H new ATOM 0 HD1 TYR A 35 6.533 56.401 89.761 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.689 54.574 89.178 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.862 56.490 87.305 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.019 54.660 86.722 1.00 0.00 H new ATOM 0 HH TYR A 35 4.366 55.243 85.037 1.00 0.00 H new ATOM 514 N CYS A 36 5.945 53.910 94.034 1.00 0.00 N ATOM 515 CA CYS A 36 5.858 53.994 95.522 1.00 0.00 C ATOM 516 C CYS A 36 4.411 54.291 95.918 1.00 0.00 C ATOM 517 O CYS A 36 4.132 55.244 96.620 1.00 0.00 O ATOM 518 CB CYS A 36 6.766 55.116 96.045 1.00 0.00 C ATOM 519 SG CYS A 36 8.173 55.362 94.927 1.00 0.00 S ATOM 0 H CYS A 36 6.382 53.063 93.670 1.00 0.00 H new ATOM 0 HA CYS A 36 6.181 53.047 95.955 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.197 56.042 96.133 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.126 54.866 97.043 1.00 0.00 H new ATOM 524 N ASP A 37 3.488 53.491 95.463 1.00 0.00 N ATOM 525 CA ASP A 37 2.055 53.735 95.801 1.00 0.00 C ATOM 526 C ASP A 37 1.639 52.876 96.996 1.00 0.00 C ATOM 527 O ASP A 37 0.561 53.037 97.530 1.00 0.00 O ATOM 528 CB ASP A 37 1.179 53.378 94.599 1.00 0.00 C ATOM 529 CG ASP A 37 0.660 54.661 93.947 1.00 0.00 C ATOM 530 OD1 ASP A 37 1.470 55.407 93.425 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.542 54.873 93.981 1.00 0.00 O ATOM 0 H ASP A 37 3.662 52.678 94.872 1.00 0.00 H new ATOM 0 HA ASP A 37 1.928 54.787 96.055 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.753 52.797 93.877 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.343 52.755 94.917 1.00 0.00 H new ATOM 536 N ARG A 38 2.470 51.968 97.425 1.00 0.00 N ATOM 537 CA ARG A 38 2.089 51.126 98.580 1.00 0.00 C ATOM 538 C ARG A 38 3.223 51.121 99.597 1.00 0.00 C ATOM 539 O ARG A 38 4.195 51.838 99.474 1.00 0.00 O ATOM 540 CB ARG A 38 1.817 49.694 98.108 1.00 0.00 C ATOM 541 CG ARG A 38 0.469 49.224 98.657 1.00 0.00 C ATOM 542 CD ARG A 38 -0.330 48.539 97.545 1.00 0.00 C ATOM 543 NE ARG A 38 -1.771 48.497 97.923 1.00 0.00 N ATOM 544 CZ ARG A 38 -2.244 47.474 98.581 1.00 0.00 C ATOM 545 NH1 ARG A 38 -1.452 46.763 99.338 1.00 0.00 N ATOM 546 NH2 ARG A 38 -3.508 47.163 98.483 1.00 0.00 N ATOM 0 H ARG A 38 3.389 51.777 97.026 1.00 0.00 H new ATOM 0 HA ARG A 38 1.187 51.529 99.041 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.812 49.653 97.019 1.00 0.00 H new ATOM 0 HB3 ARG A 38 2.612 49.030 98.448 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.624 48.533 99.486 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.090 50.073 99.050 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.205 49.079 96.607 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.044 47.528 97.383 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.388 49.268 97.667 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.465 47.007 99.415 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.821 45.963 99.853 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.126 47.719 97.892 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.878 46.363 98.997 1.00 0.00 H new ATOM 560 N CYS A 39 3.097 50.308 100.596 1.00 0.00 N ATOM 561 CA CYS A 39 4.150 50.222 101.643 1.00 0.00 C ATOM 562 C CYS A 39 4.718 48.796 101.625 1.00 0.00 C ATOM 563 O CYS A 39 3.976 47.838 101.547 1.00 0.00 O ATOM 564 CB CYS A 39 3.512 50.518 103.013 1.00 0.00 C ATOM 565 SG CYS A 39 2.504 52.021 102.910 1.00 0.00 S ATOM 0 H CYS A 39 2.299 49.688 100.738 1.00 0.00 H new ATOM 0 HA CYS A 39 4.947 50.942 101.459 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.895 49.676 103.326 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.289 50.641 103.767 1.00 0.00 H new ATOM 570 N LYS A 40 6.018 48.626 101.678 1.00 0.00 N ATOM 571 CA LYS A 40 6.563 47.239 101.642 1.00 0.00 C ATOM 572 C LYS A 40 5.952 46.428 102.793 1.00 0.00 C ATOM 573 O LYS A 40 5.581 46.964 103.818 1.00 0.00 O ATOM 574 CB LYS A 40 8.093 47.290 101.783 1.00 0.00 C ATOM 575 CG LYS A 40 8.618 45.981 102.387 1.00 0.00 C ATOM 576 CD LYS A 40 10.143 45.942 102.286 1.00 0.00 C ATOM 577 CE LYS A 40 10.571 44.743 101.438 1.00 0.00 C ATOM 578 NZ LYS A 40 9.906 44.807 100.105 1.00 0.00 N ATOM 0 H LYS A 40 6.710 49.373 101.743 1.00 0.00 H new ATOM 0 HA LYS A 40 6.310 46.763 100.695 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.549 47.456 100.807 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.379 48.130 102.416 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.311 45.902 103.430 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.187 45.128 101.862 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.512 46.866 101.840 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.582 45.871 103.281 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.654 44.740 101.315 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.305 43.815 101.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.544 44.422 99.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.030 44.247 100.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.679 45.796 99.877 1.00 0.00 H new ATOM 592 N GLU A 41 5.843 45.136 102.622 1.00 0.00 N ATOM 593 CA GLU A 41 5.253 44.282 103.692 1.00 0.00 C ATOM 594 C GLU A 41 6.082 44.421 104.967 1.00 0.00 C ATOM 595 O GLU A 41 7.280 44.217 104.967 1.00 0.00 O ATOM 596 CB GLU A 41 5.259 42.821 103.240 1.00 0.00 C ATOM 597 CG GLU A 41 3.821 42.359 102.998 1.00 0.00 C ATOM 598 CD GLU A 41 3.772 41.469 101.754 1.00 0.00 C ATOM 599 OE1 GLU A 41 4.494 40.486 101.724 1.00 0.00 O ATOM 600 OE2 GLU A 41 3.013 41.787 100.854 1.00 0.00 O ATOM 0 H GLU A 41 6.139 44.635 101.784 1.00 0.00 H new ATOM 0 HA GLU A 41 4.228 44.599 103.886 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.846 42.713 102.328 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.731 42.196 103.998 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.454 41.810 103.865 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.168 43.222 102.867 1.00 0.00 H new ATOM 607 N GLY A 42 5.460 44.789 106.053 1.00 0.00 N ATOM 608 CA GLY A 42 6.213 44.965 107.319 1.00 0.00 C ATOM 609 C GLY A 42 5.981 46.392 107.768 1.00 0.00 C ATOM 610 O GLY A 42 5.859 46.683 108.941 1.00 0.00 O ATOM 0 H GLY A 42 4.459 44.975 106.115 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.868 44.260 108.076 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.275 44.775 107.167 1.00 0.00 H new ATOM 614 N PHE A 43 5.871 47.282 106.826 1.00 0.00 N ATOM 615 CA PHE A 43 5.591 48.687 107.173 1.00 0.00 C ATOM 616 C PHE A 43 4.368 49.152 106.402 1.00 0.00 C ATOM 617 O PHE A 43 4.273 49.020 105.199 1.00 0.00 O ATOM 618 CB PHE A 43 6.754 49.594 106.823 1.00 0.00 C ATOM 619 CG PHE A 43 8.051 48.986 107.300 1.00 0.00 C ATOM 620 CD1 PHE A 43 8.698 48.015 106.525 1.00 0.00 C ATOM 621 CD2 PHE A 43 8.611 49.398 108.514 1.00 0.00 C ATOM 622 CE1 PHE A 43 9.903 47.456 106.967 1.00 0.00 C ATOM 623 CE2 PHE A 43 9.815 48.839 108.957 1.00 0.00 C ATOM 624 CZ PHE A 43 10.462 47.868 108.183 1.00 0.00 C ATOM 0 H PHE A 43 5.964 47.090 105.829 1.00 0.00 H new ATOM 0 HA PHE A 43 5.423 48.741 108.249 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.792 49.750 105.745 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.612 50.573 107.282 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.267 47.698 105.587 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.113 50.149 109.110 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.402 46.707 106.370 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.245 49.156 109.895 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.392 47.437 108.524 1.00 0.00 H new ATOM 634 N PHE A 44 3.448 49.702 107.105 1.00 0.00 N ATOM 635 CA PHE A 44 2.200 50.211 106.468 1.00 0.00 C ATOM 636 C PHE A 44 2.038 51.693 106.808 1.00 0.00 C ATOM 637 O PHE A 44 2.860 52.273 107.487 1.00 0.00 O ATOM 638 CB PHE A 44 0.995 49.429 106.998 1.00 0.00 C ATOM 639 CG PHE A 44 1.407 48.006 107.293 1.00 0.00 C ATOM 640 CD1 PHE A 44 1.995 47.690 108.523 1.00 0.00 C ATOM 641 CD2 PHE A 44 1.204 47.004 106.336 1.00 0.00 C ATOM 642 CE1 PHE A 44 2.380 46.372 108.797 1.00 0.00 C ATOM 643 CE2 PHE A 44 1.587 45.686 106.610 1.00 0.00 C ATOM 644 CZ PHE A 44 2.177 45.370 107.841 1.00 0.00 C ATOM 0 H PHE A 44 3.495 49.830 108.116 1.00 0.00 H new ATOM 0 HA PHE A 44 2.261 50.084 105.387 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.610 49.902 107.901 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.189 49.441 106.264 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.152 48.463 109.261 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.752 47.248 105.386 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.834 46.128 109.746 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.428 44.913 105.873 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.475 44.354 108.052 1.00 0.00 H new ATOM 654 N GLY A 45 0.988 52.312 106.345 1.00 0.00 N ATOM 655 CA GLY A 45 0.790 53.758 106.649 1.00 0.00 C ATOM 656 C GLY A 45 0.245 54.477 105.418 1.00 0.00 C ATOM 657 O GLY A 45 -0.566 53.950 104.684 1.00 0.00 O ATOM 0 H GLY A 45 0.261 51.883 105.772 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.098 53.872 107.484 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.735 54.207 106.955 1.00 0.00 H new ATOM 661 N ASN A 46 0.682 55.681 105.196 1.00 0.00 N ATOM 662 CA ASN A 46 0.185 56.449 104.014 1.00 0.00 C ATOM 663 C ASN A 46 1.369 57.038 103.243 1.00 0.00 C ATOM 664 O ASN A 46 1.942 58.025 103.660 1.00 0.00 O ATOM 665 CB ASN A 46 -0.718 57.587 104.494 1.00 0.00 C ATOM 666 CG ASN A 46 -2.110 57.036 104.810 1.00 0.00 C ATOM 667 OD1 ASN A 46 -2.284 56.297 105.758 1.00 0.00 O ATOM 668 ND2 ASN A 46 -3.117 57.368 104.047 1.00 0.00 N ATOM 0 H ASN A 46 1.361 56.171 105.778 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.376 55.781 103.361 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.291 58.055 105.381 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.786 58.359 103.728 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.050 57.007 104.247 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.971 57.989 103.251 1.00 0.00 H new ATOM 675 N PRO A 47 1.702 56.422 102.134 1.00 0.00 N ATOM 676 CA PRO A 47 2.818 56.874 101.289 1.00 0.00 C ATOM 677 C PRO A 47 2.386 58.066 100.431 1.00 0.00 C ATOM 678 O PRO A 47 3.164 58.614 99.676 1.00 0.00 O ATOM 679 CB PRO A 47 3.121 55.658 100.414 1.00 0.00 C ATOM 680 CG PRO A 47 1.831 54.803 100.392 1.00 0.00 C ATOM 681 CD PRO A 47 1.004 55.223 101.622 1.00 0.00 C ATOM 0 HA PRO A 47 3.683 57.207 101.862 1.00 0.00 H new ATOM 0 HB2 PRO A 47 3.401 55.965 99.406 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.958 55.088 100.818 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.270 54.971 99.472 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.070 53.740 100.430 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.028 55.448 101.351 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.972 54.431 102.370 1.00 0.00 H new ATOM 689 N LEU A 48 1.150 58.470 100.539 1.00 0.00 N ATOM 690 CA LEU A 48 0.671 59.625 99.729 1.00 0.00 C ATOM 691 C LEU A 48 0.439 60.828 100.649 1.00 0.00 C ATOM 692 O LEU A 48 -0.494 61.585 100.473 1.00 0.00 O ATOM 693 CB LEU A 48 -0.642 59.252 99.036 1.00 0.00 C ATOM 694 CG LEU A 48 -0.393 59.059 97.539 1.00 0.00 C ATOM 695 CD1 LEU A 48 -0.974 57.715 97.097 1.00 0.00 C ATOM 696 CD2 LEU A 48 -1.069 60.188 96.759 1.00 0.00 C ATOM 0 H LEU A 48 0.452 58.050 101.153 1.00 0.00 H new ATOM 0 HA LEU A 48 1.418 59.879 98.977 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.047 58.337 99.469 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.384 60.035 99.194 1.00 0.00 H new ATOM 0 HG LEU A 48 0.679 59.075 97.343 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.798 57.575 96.030 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.493 56.910 97.653 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.046 57.700 97.292 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.891 60.050 95.692 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.141 60.173 96.953 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.656 61.146 97.075 1.00 0.00 H new ATOM 708 N ALA A 49 1.286 61.009 101.627 1.00 0.00 N ATOM 709 CA ALA A 49 1.118 62.162 102.555 1.00 0.00 C ATOM 710 C ALA A 49 2.278 63.141 102.354 1.00 0.00 C ATOM 711 O ALA A 49 3.335 62.755 101.896 1.00 0.00 O ATOM 712 CB ALA A 49 1.127 61.652 104.000 1.00 0.00 C ATOM 0 H ALA A 49 2.086 60.408 101.822 1.00 0.00 H new ATOM 0 HA ALA A 49 0.173 62.666 102.352 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.004 62.492 104.683 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.308 60.946 104.142 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.075 61.154 104.204 1.00 0.00 H new ATOM 718 N PRO A 50 2.051 64.380 102.710 1.00 0.00 N ATOM 719 CA PRO A 50 3.072 65.433 102.586 1.00 0.00 C ATOM 720 C PRO A 50 4.089 65.294 103.718 1.00 0.00 C ATOM 721 O PRO A 50 5.200 65.779 103.637 1.00 0.00 O ATOM 722 CB PRO A 50 2.272 66.731 102.725 1.00 0.00 C ATOM 723 CG PRO A 50 0.971 66.360 103.475 1.00 0.00 C ATOM 724 CD PRO A 50 0.764 64.846 103.270 1.00 0.00 C ATOM 0 HA PRO A 50 3.633 65.391 101.653 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.839 67.480 103.277 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.049 67.157 101.747 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.052 66.600 104.535 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.124 66.924 103.084 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.533 64.344 104.210 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -0.063 64.645 102.589 1.00 0.00 H new ATOM 732 N ASN A 51 3.710 64.629 104.774 1.00 0.00 N ATOM 733 CA ASN A 51 4.642 64.445 105.920 1.00 0.00 C ATOM 734 C ASN A 51 5.258 63.040 105.853 1.00 0.00 C ATOM 735 O ASN A 51 4.546 62.068 105.695 1.00 0.00 O ATOM 736 CB ASN A 51 3.861 64.596 107.229 1.00 0.00 C ATOM 737 CG ASN A 51 2.825 65.711 107.079 1.00 0.00 C ATOM 738 OD1 ASN A 51 1.713 65.470 106.653 1.00 0.00 O ATOM 739 ND2 ASN A 51 3.144 66.932 107.412 1.00 0.00 N ATOM 0 H ASN A 51 2.791 64.203 104.892 1.00 0.00 H new ATOM 0 HA ASN A 51 5.434 65.192 105.876 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.367 63.657 107.480 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.543 64.826 108.047 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.460 67.682 107.314 1.00 0.00 H new ATOM 0 HD22 ASN A 51 4.077 67.136 107.770 1.00 0.00 H new ATOM 746 N PRO A 52 6.562 62.967 105.980 1.00 0.00 N ATOM 747 CA PRO A 52 7.286 61.683 105.942 1.00 0.00 C ATOM 748 C PRO A 52 7.113 60.930 107.269 1.00 0.00 C ATOM 749 O PRO A 52 7.333 59.738 107.346 1.00 0.00 O ATOM 750 CB PRO A 52 8.746 62.098 105.740 1.00 0.00 C ATOM 751 CG PRO A 52 8.856 63.557 106.236 1.00 0.00 C ATOM 752 CD PRO A 52 7.434 64.146 106.174 1.00 0.00 C ATOM 0 HA PRO A 52 6.926 61.012 105.162 1.00 0.00 H new ATOM 0 HB2 PRO A 52 9.416 61.446 106.300 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.030 62.022 104.690 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.247 63.593 107.253 1.00 0.00 H new ATOM 0 HG3 PRO A 52 9.541 64.129 105.610 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.184 64.680 107.091 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.332 64.856 105.353 1.00 0.00 H new ATOM 760 N ALA A 53 6.725 61.613 108.317 1.00 0.00 N ATOM 761 CA ALA A 53 6.546 60.926 109.627 1.00 0.00 C ATOM 762 C ALA A 53 5.261 60.096 109.597 1.00 0.00 C ATOM 763 O ALA A 53 5.095 59.163 110.359 1.00 0.00 O ATOM 764 CB ALA A 53 6.454 61.972 110.740 1.00 0.00 C ATOM 0 H ALA A 53 6.526 62.613 108.320 1.00 0.00 H new ATOM 0 HA ALA A 53 7.396 60.270 109.814 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.323 61.472 111.700 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.370 62.563 110.761 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.604 62.628 110.554 1.00 0.00 H new ATOM 770 N ASP A 54 4.351 60.422 108.721 1.00 0.00 N ATOM 771 CA ASP A 54 3.081 59.648 108.641 1.00 0.00 C ATOM 772 C ASP A 54 3.113 58.745 107.406 1.00 0.00 C ATOM 773 O ASP A 54 2.104 58.209 106.991 1.00 0.00 O ATOM 774 CB ASP A 54 1.899 60.612 108.537 1.00 0.00 C ATOM 775 CG ASP A 54 1.341 60.884 109.935 1.00 0.00 C ATOM 776 OD1 ASP A 54 2.095 60.758 110.887 1.00 0.00 O ATOM 777 OD2 ASP A 54 0.171 61.213 110.032 1.00 0.00 O ATOM 0 H ASP A 54 4.432 61.192 108.057 1.00 0.00 H new ATOM 0 HA ASP A 54 2.971 59.037 109.537 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.217 61.545 108.072 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.123 60.187 107.900 1.00 0.00 H new ATOM 782 N LYS A 55 4.263 58.574 106.816 1.00 0.00 N ATOM 783 CA LYS A 55 4.362 57.707 105.608 1.00 0.00 C ATOM 784 C LYS A 55 4.097 56.247 106.003 1.00 0.00 C ATOM 785 O LYS A 55 3.196 55.964 106.769 1.00 0.00 O ATOM 786 CB LYS A 55 5.761 57.857 105.007 1.00 0.00 C ATOM 787 CG LYS A 55 5.722 57.460 103.531 1.00 0.00 C ATOM 788 CD LYS A 55 5.559 58.717 102.672 1.00 0.00 C ATOM 789 CE LYS A 55 6.624 58.731 101.574 1.00 0.00 C ATOM 790 NZ LYS A 55 6.141 57.940 100.407 1.00 0.00 N ATOM 0 H LYS A 55 5.140 58.998 107.118 1.00 0.00 H new ATOM 0 HA LYS A 55 3.620 58.005 104.867 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.105 58.886 105.110 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.470 57.229 105.546 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.639 56.936 103.259 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.896 56.772 103.349 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.564 58.739 102.228 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.651 59.608 103.293 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.836 59.756 101.270 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.557 58.311 101.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.935 57.410 99.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.405 57.275 100.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.745 58.583 99.692 1.00 0.00 H new ATOM 804 N CYS A 56 4.864 55.311 105.493 1.00 0.00 N ATOM 805 CA CYS A 56 4.632 53.884 105.863 1.00 0.00 C ATOM 806 C CYS A 56 5.630 53.469 106.949 1.00 0.00 C ATOM 807 O CYS A 56 6.797 53.256 106.684 1.00 0.00 O ATOM 808 CB CYS A 56 4.825 52.981 104.642 1.00 0.00 C ATOM 809 SG CYS A 56 3.781 53.549 103.275 1.00 0.00 S ATOM 0 H CYS A 56 5.633 55.475 104.843 1.00 0.00 H new ATOM 0 HA CYS A 56 3.611 53.780 106.231 1.00 0.00 H new ATOM 0 HB2 CYS A 56 5.872 52.987 104.337 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.574 51.952 104.898 1.00 0.00 H new ATOM 814 N LYS A 57 5.182 53.345 108.170 1.00 0.00 N ATOM 815 CA LYS A 57 6.105 52.937 109.266 1.00 0.00 C ATOM 816 C LYS A 57 5.661 51.581 109.822 1.00 0.00 C ATOM 817 O LYS A 57 4.999 50.814 109.152 1.00 0.00 O ATOM 818 CB LYS A 57 6.068 53.985 110.383 1.00 0.00 C ATOM 819 CG LYS A 57 6.463 55.351 109.819 1.00 0.00 C ATOM 820 CD LYS A 57 7.410 56.052 110.796 1.00 0.00 C ATOM 821 CE LYS A 57 8.614 56.607 110.031 1.00 0.00 C ATOM 822 NZ LYS A 57 8.139 57.452 108.900 1.00 0.00 N ATOM 0 H LYS A 57 4.216 53.509 108.455 1.00 0.00 H new ATOM 0 HA LYS A 57 7.121 52.858 108.878 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.069 54.034 110.816 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.749 53.701 111.185 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.947 55.230 108.850 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.574 55.960 109.657 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.888 56.860 111.309 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.744 55.351 111.562 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.243 57.195 110.699 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.228 55.789 109.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.829 58.208 108.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.036 56.865 108.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.220 57.873 109.144 1.00 0.00 H new ATOM 836 N ALA A 58 6.017 51.277 111.040 1.00 0.00 N ATOM 837 CA ALA A 58 5.613 49.970 111.629 1.00 0.00 C ATOM 838 C ALA A 58 4.094 49.940 111.811 1.00 0.00 C ATOM 839 O ALA A 58 3.588 48.916 112.242 1.00 0.00 O ATOM 840 CB ALA A 58 6.294 49.788 112.987 1.00 0.00 C ATOM 841 OXT ALA A 58 3.462 50.941 111.515 1.00 0.00 O ATOM 0 H ALA A 58 6.570 51.877 111.652 1.00 0.00 H new ATOM 0 HA ALA A 58 5.915 49.163 110.962 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.998 48.831 113.417 1.00 0.00 H new ATOM 0 HB2 ALA A 58 7.376 49.808 112.857 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.994 50.595 113.656 1.00 0.00 H new