USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=7 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= -4.05! C(o=-3.3!,f=-8.9!) USER MOD Set 1.2: A 55 LYS NZ :NH3+ -160:sc= 0.723 (180deg=0.911) USER MOD Set 2.1: A 18 ASN : amide:sc= -15.3! C(o=-20!,f=-28!) USER MOD Set 2.2: A 21 THR OG1 : rot 173:sc= -4.26! USER MOD Single : A 6 ASN : amide:sc= -2.93! C(o=-2.9!,f=-3.5!) USER MOD Single : A 12 ASN : amide:sc= -0.666 X(o=-0.67,f=-0.21) USER MOD Single : A 16 ASN : amide:sc= -6.36! C(o=-6.4!,f=-9.2!) USER MOD Single : A 17 CYS SG : rot 180:sc= -0.215 USER MOD Single : A 26 LYS NZ :NH3+ -155:sc= -0.0879 (180deg=-1) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0275 X(o=-0.027,f=-0.12) USER MOD Single : A 31 THR OG1 : rot -76:sc= 0.0645 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.0267 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc=-0.000833 X(o=-0.00083,f=0) USER MOD Single : A 51 ASN : amide:sc= -2.2 K(o=-2.2,f=-12!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 68 N CYS A 5 8.471 62.199 89.721 1.00 0.00 N ATOM 69 CA CYS A 5 7.622 61.166 90.380 1.00 0.00 C ATOM 70 C CYS A 5 7.565 61.460 91.880 1.00 0.00 C ATOM 71 O CYS A 5 8.292 62.297 92.376 1.00 0.00 O ATOM 72 CB CYS A 5 8.197 59.762 90.145 1.00 0.00 C ATOM 73 SG CYS A 5 9.914 59.680 90.717 1.00 0.00 S ATOM 0 HA CYS A 5 6.619 61.198 89.954 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.595 59.022 90.673 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.148 59.515 89.085 1.00 0.00 H new ATOM 78 N ASN A 6 6.706 60.788 92.601 1.00 0.00 N ATOM 79 CA ASN A 6 6.603 61.038 94.069 1.00 0.00 C ATOM 80 C ASN A 6 8.006 61.237 94.648 1.00 0.00 C ATOM 81 O ASN A 6 8.965 60.668 94.170 1.00 0.00 O ATOM 82 CB ASN A 6 5.937 59.839 94.746 1.00 0.00 C ATOM 83 CG ASN A 6 4.607 59.533 94.052 1.00 0.00 C ATOM 84 OD1 ASN A 6 4.436 58.477 93.480 1.00 0.00 O ATOM 85 ND2 ASN A 6 3.650 60.422 94.079 1.00 0.00 N ATOM 0 H ASN A 6 6.072 60.077 92.237 1.00 0.00 H new ATOM 0 HA ASN A 6 6.004 61.932 94.246 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.593 58.970 94.697 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.768 60.052 95.802 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.760 60.228 93.619 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.793 61.310 94.560 1.00 0.00 H new ATOM 92 N ASP A 7 8.138 62.052 95.661 1.00 0.00 N ATOM 93 CA ASP A 7 9.490 62.292 96.250 1.00 0.00 C ATOM 94 C ASP A 7 9.864 61.152 97.202 1.00 0.00 C ATOM 95 O ASP A 7 9.933 61.335 98.402 1.00 0.00 O ATOM 96 CB ASP A 7 9.484 63.611 97.022 1.00 0.00 C ATOM 97 CG ASP A 7 10.893 64.206 97.021 1.00 0.00 C ATOM 98 OD1 ASP A 7 11.470 64.310 95.952 1.00 0.00 O ATOM 99 OD2 ASP A 7 11.373 64.544 98.092 1.00 0.00 O ATOM 0 H ASP A 7 7.373 62.560 96.105 1.00 0.00 H new ATOM 0 HA ASP A 7 10.222 62.338 95.443 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.782 64.309 96.566 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.148 63.445 98.046 1.00 0.00 H new ATOM 104 N ASN A 8 10.118 59.978 96.684 1.00 0.00 N ATOM 105 CA ASN A 8 10.499 58.841 97.568 1.00 0.00 C ATOM 106 C ASN A 8 11.617 58.044 96.903 1.00 0.00 C ATOM 107 O ASN A 8 11.457 56.889 96.575 1.00 0.00 O ATOM 108 CB ASN A 8 9.290 57.931 97.796 1.00 0.00 C ATOM 109 CG ASN A 8 8.140 58.736 98.404 1.00 0.00 C ATOM 110 OD1 ASN A 8 7.814 59.806 97.932 1.00 0.00 O ATOM 111 ND2 ASN A 8 7.504 58.258 99.438 1.00 0.00 N ATOM 0 H ASN A 8 10.078 59.760 95.688 1.00 0.00 H new ATOM 0 HA ASN A 8 10.840 59.227 98.528 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.975 57.487 96.852 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.562 57.110 98.460 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.733 58.783 99.850 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.778 57.359 99.834 1.00 0.00 H new ATOM 118 N ILE A 9 12.761 58.650 96.727 1.00 0.00 N ATOM 119 CA ILE A 9 13.912 57.939 96.098 1.00 0.00 C ATOM 120 C ILE A 9 15.203 58.606 96.594 1.00 0.00 C ATOM 121 O ILE A 9 15.163 59.519 97.393 1.00 0.00 O ATOM 122 CB ILE A 9 13.794 58.010 94.561 1.00 0.00 C ATOM 123 CG1 ILE A 9 14.588 59.191 94.000 1.00 0.00 C ATOM 124 CG2 ILE A 9 12.325 58.166 94.164 1.00 0.00 C ATOM 125 CD1 ILE A 9 14.020 60.502 94.545 1.00 0.00 C ATOM 0 H ILE A 9 12.949 59.616 96.995 1.00 0.00 H new ATOM 0 HA ILE A 9 13.920 56.885 96.375 1.00 0.00 H new ATOM 0 HB ILE A 9 14.201 57.087 94.149 1.00 0.00 H new ATOM 0 HG12 ILE A 9 15.639 59.098 94.274 1.00 0.00 H new ATOM 0 HG13 ILE A 9 14.541 59.188 92.911 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.245 58.216 93.078 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.756 57.312 94.531 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.926 59.082 94.600 1.00 0.00 H new ATOM 0 HD11 ILE A 9 14.589 61.340 94.143 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.975 60.597 94.249 1.00 0.00 H new ATOM 0 HD13 ILE A 9 14.090 60.505 95.633 1.00 0.00 H new ATOM 137 N ASP A 10 16.342 58.169 96.138 1.00 0.00 N ATOM 138 CA ASP A 10 17.610 58.803 96.605 1.00 0.00 C ATOM 139 C ASP A 10 18.199 59.656 95.471 1.00 0.00 C ATOM 140 O ASP A 10 18.620 59.129 94.461 1.00 0.00 O ATOM 141 CB ASP A 10 18.612 57.716 96.997 1.00 0.00 C ATOM 142 CG ASP A 10 18.208 57.109 98.340 1.00 0.00 C ATOM 143 OD1 ASP A 10 17.960 57.869 99.261 1.00 0.00 O ATOM 144 OD2 ASP A 10 18.156 55.893 98.427 1.00 0.00 O ATOM 0 H ASP A 10 16.453 57.408 95.468 1.00 0.00 H new ATOM 0 HA ASP A 10 17.404 59.434 97.469 1.00 0.00 H new ATOM 0 HB2 ASP A 10 18.643 56.942 96.231 1.00 0.00 H new ATOM 0 HB3 ASP A 10 19.615 58.138 97.064 1.00 0.00 H new ATOM 149 N PRO A 11 18.202 60.957 95.670 1.00 0.00 N ATOM 150 CA PRO A 11 18.722 61.914 94.674 1.00 0.00 C ATOM 151 C PRO A 11 20.250 61.937 94.684 1.00 0.00 C ATOM 152 O PRO A 11 20.879 62.546 93.842 1.00 0.00 O ATOM 153 CB PRO A 11 18.165 63.258 95.142 1.00 0.00 C ATOM 154 CG PRO A 11 17.844 63.101 96.646 1.00 0.00 C ATOM 155 CD PRO A 11 17.691 61.592 96.904 1.00 0.00 C ATOM 0 HA PRO A 11 18.430 61.660 93.655 1.00 0.00 H new ATOM 0 HB2 PRO A 11 18.890 64.056 94.981 1.00 0.00 H new ATOM 0 HB3 PRO A 11 17.270 63.524 94.580 1.00 0.00 H new ATOM 0 HG2 PRO A 11 18.642 63.521 97.259 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.929 63.634 96.905 1.00 0.00 H new ATOM 0 HD2 PRO A 11 18.261 61.278 97.778 1.00 0.00 H new ATOM 0 HD3 PRO A 11 16.651 61.323 97.088 1.00 0.00 H new ATOM 163 N ASN A 12 20.850 61.283 95.633 1.00 0.00 N ATOM 164 CA ASN A 12 22.337 61.271 95.699 1.00 0.00 C ATOM 165 C ASN A 12 22.879 60.273 94.674 1.00 0.00 C ATOM 166 O ASN A 12 23.399 60.650 93.644 1.00 0.00 O ATOM 167 CB ASN A 12 22.785 60.855 97.103 1.00 0.00 C ATOM 168 CG ASN A 12 23.049 62.104 97.947 1.00 0.00 C ATOM 169 OD1 ASN A 12 22.631 62.180 99.086 1.00 0.00 O ATOM 170 ND2 ASN A 12 23.728 63.094 97.434 1.00 0.00 N ATOM 0 H ASN A 12 20.377 60.755 96.367 1.00 0.00 H new ATOM 0 HA ASN A 12 22.720 62.267 95.479 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.017 60.241 97.574 1.00 0.00 H new ATOM 0 HB3 ASN A 12 23.687 60.247 97.043 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.908 63.931 97.989 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.079 63.031 96.478 1.00 0.00 H new ATOM 177 N ALA A 13 22.758 59.002 94.942 1.00 0.00 N ATOM 178 CA ALA A 13 23.264 57.993 93.973 1.00 0.00 C ATOM 179 C ALA A 13 22.552 58.179 92.633 1.00 0.00 C ATOM 180 O ALA A 13 21.884 59.169 92.407 1.00 0.00 O ATOM 181 CB ALA A 13 22.989 56.587 94.510 1.00 0.00 C ATOM 0 H ALA A 13 22.332 58.621 95.787 1.00 0.00 H new ATOM 0 HA ALA A 13 24.338 58.123 93.836 1.00 0.00 H new ATOM 0 HB1 ALA A 13 23.360 55.847 93.800 1.00 0.00 H new ATOM 0 HB2 ALA A 13 23.495 56.457 95.467 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.916 56.453 94.646 1.00 0.00 H new ATOM 187 N VAL A 14 22.687 57.239 91.741 1.00 0.00 N ATOM 188 CA VAL A 14 22.017 57.365 90.416 1.00 0.00 C ATOM 189 C VAL A 14 21.191 56.109 90.142 1.00 0.00 C ATOM 190 O VAL A 14 21.447 55.054 90.691 1.00 0.00 O ATOM 191 CB VAL A 14 23.076 57.527 89.326 1.00 0.00 C ATOM 192 CG1 VAL A 14 22.403 57.953 88.020 1.00 0.00 C ATOM 193 CG2 VAL A 14 24.085 58.596 89.753 1.00 0.00 C ATOM 0 H VAL A 14 23.233 56.387 91.872 1.00 0.00 H new ATOM 0 HA VAL A 14 21.362 58.236 90.420 1.00 0.00 H new ATOM 0 HB VAL A 14 23.592 56.579 89.175 1.00 0.00 H new ATOM 0 HG11 VAL A 14 23.158 58.069 87.242 1.00 0.00 H new ATOM 0 HG12 VAL A 14 21.683 57.193 87.717 1.00 0.00 H new ATOM 0 HG13 VAL A 14 21.887 58.902 88.169 1.00 0.00 H new ATOM 0 HG21 VAL A 14 24.841 58.713 88.977 1.00 0.00 H new ATOM 0 HG22 VAL A 14 23.569 59.544 89.903 1.00 0.00 H new ATOM 0 HG23 VAL A 14 24.564 58.293 90.684 1.00 0.00 H new ATOM 203 N GLY A 15 20.203 56.208 89.297 1.00 0.00 N ATOM 204 CA GLY A 15 19.364 55.015 88.991 1.00 0.00 C ATOM 205 C GLY A 15 18.019 55.134 89.719 1.00 0.00 C ATOM 206 O GLY A 15 17.044 54.516 89.341 1.00 0.00 O ATOM 0 H GLY A 15 19.940 57.062 88.805 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.202 54.937 87.916 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.879 54.106 89.302 1.00 0.00 H new ATOM 210 N ASN A 16 17.958 55.920 90.767 1.00 0.00 N ATOM 211 CA ASN A 16 16.677 56.069 91.520 1.00 0.00 C ATOM 212 C ASN A 16 15.532 56.438 90.566 1.00 0.00 C ATOM 213 O ASN A 16 14.372 56.318 90.909 1.00 0.00 O ATOM 214 CB ASN A 16 16.835 57.162 92.574 1.00 0.00 C ATOM 215 CG ASN A 16 17.969 56.776 93.523 1.00 0.00 C ATOM 216 OD1 ASN A 16 17.739 56.151 94.538 1.00 0.00 O ATOM 217 ND2 ASN A 16 19.195 57.115 93.227 1.00 0.00 N ATOM 0 H ASN A 16 18.740 56.464 91.132 1.00 0.00 H new ATOM 0 HA ASN A 16 16.438 55.121 92.002 1.00 0.00 H new ATOM 0 HB2 ASN A 16 17.052 58.117 92.096 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.905 57.287 93.129 1.00 0.00 H new ATOM 0 HD21 ASN A 16 19.960 56.855 93.849 1.00 0.00 H new ATOM 0 HD22 ASN A 16 19.387 57.640 92.374 1.00 0.00 H new ATOM 224 N CYS A 17 15.836 56.880 89.374 1.00 0.00 N ATOM 225 CA CYS A 17 14.753 57.243 88.419 1.00 0.00 C ATOM 226 C CYS A 17 14.911 56.401 87.144 1.00 0.00 C ATOM 227 O CYS A 17 16.009 56.044 86.764 1.00 0.00 O ATOM 228 CB CYS A 17 14.862 58.725 88.059 1.00 0.00 C ATOM 229 SG CYS A 17 13.502 59.170 86.951 1.00 0.00 S ATOM 0 H CYS A 17 16.786 57.004 89.023 1.00 0.00 H new ATOM 0 HA CYS A 17 13.782 57.052 88.876 1.00 0.00 H new ATOM 0 HB2 CYS A 17 14.826 59.334 88.962 1.00 0.00 H new ATOM 0 HB3 CYS A 17 15.819 58.925 87.578 1.00 0.00 H new ATOM 0 HG CYS A 17 13.588 60.430 86.643 1.00 0.00 H new ATOM 234 N ASN A 18 13.833 56.083 86.475 1.00 0.00 N ATOM 235 CA ASN A 18 13.948 55.270 85.227 1.00 0.00 C ATOM 236 C ASN A 18 14.453 56.183 84.102 1.00 0.00 C ATOM 237 O ASN A 18 13.912 57.242 83.858 1.00 0.00 O ATOM 238 CB ASN A 18 12.583 54.664 84.850 1.00 0.00 C ATOM 239 CG ASN A 18 11.672 54.587 86.076 1.00 0.00 C ATOM 240 OD1 ASN A 18 12.136 54.470 87.185 1.00 0.00 O ATOM 241 ND2 ASN A 18 10.378 54.644 85.917 1.00 0.00 N ATOM 0 H ASN A 18 12.884 56.349 86.736 1.00 0.00 H new ATOM 0 HA ASN A 18 14.647 54.448 85.384 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.111 55.270 84.077 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.724 53.667 84.432 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.762 54.590 86.728 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.983 54.743 84.982 1.00 0.00 H new ATOM 248 N ARG A 19 15.511 55.798 83.437 1.00 0.00 N ATOM 249 CA ARG A 19 16.076 56.660 82.355 1.00 0.00 C ATOM 250 C ARG A 19 15.141 56.719 81.141 1.00 0.00 C ATOM 251 O ARG A 19 14.993 57.756 80.523 1.00 0.00 O ATOM 252 CB ARG A 19 17.433 56.100 81.922 1.00 0.00 C ATOM 253 CG ARG A 19 18.542 56.745 82.756 1.00 0.00 C ATOM 254 CD ARG A 19 19.845 56.754 81.953 1.00 0.00 C ATOM 255 NE ARG A 19 20.992 56.456 82.857 1.00 0.00 N ATOM 256 CZ ARG A 19 22.157 56.999 82.634 1.00 0.00 C ATOM 257 NH1 ARG A 19 22.396 58.218 83.035 1.00 0.00 N ATOM 258 NH2 ARG A 19 23.084 56.322 82.011 1.00 0.00 N ATOM 0 H ARG A 19 16.009 54.922 83.596 1.00 0.00 H new ATOM 0 HA ARG A 19 16.189 57.671 82.747 1.00 0.00 H new ATOM 0 HB2 ARG A 19 17.449 55.018 82.051 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.598 56.297 80.863 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.262 57.763 83.027 1.00 0.00 H new ATOM 0 HG3 ARG A 19 18.679 56.194 83.686 1.00 0.00 H new ATOM 0 HD2 ARG A 19 19.797 56.014 81.154 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.985 57.726 81.479 1.00 0.00 H new ATOM 0 HE ARG A 19 20.866 55.827 83.650 1.00 0.00 H new ATOM 0 HH11 ARG A 19 21.672 58.746 83.523 1.00 0.00 H new ATOM 0 HH12 ARG A 19 23.307 58.643 82.861 1.00 0.00 H new ATOM 0 HH21 ARG A 19 22.897 55.369 81.699 1.00 0.00 H new ATOM 0 HH22 ARG A 19 23.995 56.746 81.836 1.00 0.00 H new ATOM 272 N LEU A 20 14.528 55.629 80.765 1.00 0.00 N ATOM 273 CA LEU A 20 13.641 55.673 79.564 1.00 0.00 C ATOM 274 C LEU A 20 12.171 55.898 79.964 1.00 0.00 C ATOM 275 O LEU A 20 11.394 56.405 79.180 1.00 0.00 O ATOM 276 CB LEU A 20 13.779 54.367 78.763 1.00 0.00 C ATOM 277 CG LEU A 20 14.508 54.657 77.451 1.00 0.00 C ATOM 278 CD1 LEU A 20 15.392 53.465 77.083 1.00 0.00 C ATOM 279 CD2 LEU A 20 13.482 54.893 76.340 1.00 0.00 C ATOM 0 H LEU A 20 14.600 54.723 81.228 1.00 0.00 H new ATOM 0 HA LEU A 20 13.952 56.512 78.942 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.330 53.627 79.343 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.795 53.945 78.560 1.00 0.00 H new ATOM 0 HG LEU A 20 15.128 55.546 77.569 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.911 53.672 76.147 1.00 0.00 H new ATOM 0 HD12 LEU A 20 16.123 53.296 77.874 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.773 52.576 76.965 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.001 55.100 75.404 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.862 54.004 76.223 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.852 55.743 76.601 1.00 0.00 H new ATOM 291 N THR A 21 11.768 55.542 81.160 1.00 0.00 N ATOM 292 CA THR A 21 10.343 55.766 81.546 1.00 0.00 C ATOM 293 C THR A 21 10.199 57.122 82.241 1.00 0.00 C ATOM 294 O THR A 21 9.180 57.775 82.140 1.00 0.00 O ATOM 295 CB THR A 21 9.885 54.662 82.498 1.00 0.00 C ATOM 296 OG1 THR A 21 11.014 53.933 82.958 1.00 0.00 O ATOM 297 CG2 THR A 21 8.932 53.719 81.766 1.00 0.00 C ATOM 0 H THR A 21 12.355 55.112 81.875 1.00 0.00 H new ATOM 0 HA THR A 21 9.727 55.751 80.647 1.00 0.00 H new ATOM 0 HB THR A 21 9.370 55.108 83.349 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.734 53.301 83.653 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.606 52.932 82.446 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.065 54.278 81.415 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.445 53.273 80.914 1.00 0.00 H new ATOM 305 N GLY A 22 11.205 57.545 82.961 1.00 0.00 N ATOM 306 CA GLY A 22 11.110 58.848 83.675 1.00 0.00 C ATOM 307 C GLY A 22 10.129 58.703 84.846 1.00 0.00 C ATOM 308 O GLY A 22 9.096 59.339 84.877 1.00 0.00 O ATOM 0 H GLY A 22 12.085 57.044 83.084 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.091 59.150 84.041 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.770 59.628 82.993 1.00 0.00 H new ATOM 312 N GLU A 23 10.437 57.863 85.806 1.00 0.00 N ATOM 313 CA GLU A 23 9.513 57.671 86.963 1.00 0.00 C ATOM 314 C GLU A 23 10.291 57.067 88.136 1.00 0.00 C ATOM 315 O GLU A 23 11.330 56.477 87.960 1.00 0.00 O ATOM 316 CB GLU A 23 8.391 56.709 86.554 1.00 0.00 C ATOM 317 CG GLU A 23 7.032 57.375 86.782 1.00 0.00 C ATOM 318 CD GLU A 23 6.863 58.529 85.796 1.00 0.00 C ATOM 319 OE1 GLU A 23 6.770 58.260 84.610 1.00 0.00 O ATOM 320 OE2 GLU A 23 6.835 59.665 86.242 1.00 0.00 O ATOM 0 H GLU A 23 11.289 57.303 85.836 1.00 0.00 H new ATOM 0 HA GLU A 23 9.089 58.630 87.259 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.500 56.433 85.505 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.458 55.789 87.135 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.231 56.648 86.649 1.00 0.00 H new ATOM 0 HG3 GLU A 23 6.962 57.743 87.806 1.00 0.00 H new ATOM 327 N CYS A 24 9.797 57.197 89.334 1.00 0.00 N ATOM 328 CA CYS A 24 10.519 56.615 90.501 1.00 0.00 C ATOM 329 C CYS A 24 10.741 55.110 90.258 1.00 0.00 C ATOM 330 O CYS A 24 9.799 54.345 90.185 1.00 0.00 O ATOM 331 CB CYS A 24 9.666 56.815 91.757 1.00 0.00 C ATOM 332 SG CYS A 24 9.854 58.514 92.372 1.00 0.00 S ATOM 0 H CYS A 24 8.927 57.680 89.557 1.00 0.00 H new ATOM 0 HA CYS A 24 11.484 57.105 90.631 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.619 56.615 91.531 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.967 56.105 92.528 1.00 0.00 H new ATOM 337 N LEU A 25 11.974 54.676 90.126 1.00 0.00 N ATOM 338 CA LEU A 25 12.229 53.219 89.878 1.00 0.00 C ATOM 339 C LEU A 25 12.584 52.520 91.197 1.00 0.00 C ATOM 340 O LEU A 25 12.265 51.365 91.401 1.00 0.00 O ATOM 341 CB LEU A 25 13.414 53.044 88.901 1.00 0.00 C ATOM 342 CG LEU A 25 13.131 52.001 87.801 1.00 0.00 C ATOM 343 CD1 LEU A 25 14.405 51.202 87.520 1.00 0.00 C ATOM 344 CD2 LEU A 25 12.018 51.035 88.214 1.00 0.00 C ATOM 0 H LEU A 25 12.808 55.261 90.179 1.00 0.00 H new ATOM 0 HA LEU A 25 11.327 52.781 89.450 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.641 54.003 88.436 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.300 52.744 89.461 1.00 0.00 H new ATOM 0 HG LEU A 25 12.808 52.534 86.907 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.208 50.464 86.743 1.00 0.00 H new ATOM 0 HD12 LEU A 25 15.192 51.878 87.187 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.724 50.694 88.430 1.00 0.00 H new ATOM 0 HD21 LEU A 25 11.846 50.315 87.414 1.00 0.00 H new ATOM 0 HD22 LEU A 25 12.312 50.507 89.121 1.00 0.00 H new ATOM 0 HD23 LEU A 25 11.102 51.595 88.401 1.00 0.00 H new ATOM 356 N LYS A 26 13.265 53.199 92.079 1.00 0.00 N ATOM 357 CA LYS A 26 13.666 52.561 93.367 1.00 0.00 C ATOM 358 C LYS A 26 13.133 53.379 94.560 1.00 0.00 C ATOM 359 O LYS A 26 13.847 54.183 95.125 1.00 0.00 O ATOM 360 CB LYS A 26 15.193 52.523 93.431 1.00 0.00 C ATOM 361 CG LYS A 26 15.648 51.232 94.093 1.00 0.00 C ATOM 362 CD LYS A 26 17.140 51.020 93.834 1.00 0.00 C ATOM 363 CE LYS A 26 17.438 49.520 93.784 1.00 0.00 C ATOM 364 NZ LYS A 26 16.682 48.829 94.867 1.00 0.00 N ATOM 0 H LYS A 26 13.562 54.168 91.964 1.00 0.00 H new ATOM 0 HA LYS A 26 13.251 51.554 93.418 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.610 52.594 92.427 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.564 53.381 93.992 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.457 51.275 95.165 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.077 50.390 93.701 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.428 51.491 92.894 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.728 51.493 94.621 1.00 0.00 H new ATOM 0 HE2 LYS A 26 17.156 49.114 92.812 1.00 0.00 H new ATOM 0 HE3 LYS A 26 18.507 49.346 93.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.167 47.945 95.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.630 49.446 95.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.720 48.613 94.536 1.00 0.00 H new ATOM 378 N CYS A 27 11.893 53.191 94.959 1.00 0.00 N ATOM 379 CA CYS A 27 11.360 53.972 96.113 1.00 0.00 C ATOM 380 C CYS A 27 12.296 53.796 97.321 1.00 0.00 C ATOM 381 O CYS A 27 13.025 52.827 97.408 1.00 0.00 O ATOM 382 CB CYS A 27 9.957 53.455 96.458 1.00 0.00 C ATOM 383 SG CYS A 27 8.887 53.594 95.005 1.00 0.00 S ATOM 0 H CYS A 27 11.236 52.535 94.536 1.00 0.00 H new ATOM 0 HA CYS A 27 11.304 55.030 95.856 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.011 52.417 96.785 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.540 54.029 97.286 1.00 0.00 H new ATOM 388 N ILE A 28 12.304 54.730 98.245 1.00 0.00 N ATOM 389 CA ILE A 28 13.224 54.600 99.423 1.00 0.00 C ATOM 390 C ILE A 28 12.484 54.246 100.722 1.00 0.00 C ATOM 391 O ILE A 28 12.730 53.215 101.310 1.00 0.00 O ATOM 392 CB ILE A 28 14.034 55.898 99.629 1.00 0.00 C ATOM 393 CG1 ILE A 28 13.444 57.063 98.837 1.00 0.00 C ATOM 394 CG2 ILE A 28 15.469 55.695 99.152 1.00 0.00 C ATOM 395 CD1 ILE A 28 12.329 57.748 99.608 1.00 0.00 C ATOM 0 H ILE A 28 11.721 55.567 98.236 1.00 0.00 H new ATOM 0 HA ILE A 28 13.899 53.775 99.194 1.00 0.00 H new ATOM 0 HB ILE A 28 14.001 56.131 100.693 1.00 0.00 H new ATOM 0 HG12 ILE A 28 14.228 57.785 98.610 1.00 0.00 H new ATOM 0 HG13 ILE A 28 13.060 56.700 97.884 1.00 0.00 H new ATOM 0 HG21 ILE A 28 16.035 56.615 99.300 1.00 0.00 H new ATOM 0 HG22 ILE A 28 15.931 54.889 99.722 1.00 0.00 H new ATOM 0 HG23 ILE A 28 15.467 55.437 98.093 1.00 0.00 H new ATOM 0 HD11 ILE A 28 11.931 58.572 99.016 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.534 57.031 99.812 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.721 58.133 100.549 1.00 0.00 H new ATOM 407 N TYR A 29 11.633 55.106 101.195 1.00 0.00 N ATOM 408 CA TYR A 29 10.912 54.862 102.490 1.00 0.00 C ATOM 409 C TYR A 29 10.080 53.575 102.453 1.00 0.00 C ATOM 410 O TYR A 29 8.881 53.612 102.278 1.00 0.00 O ATOM 411 CB TYR A 29 9.978 56.038 102.792 1.00 0.00 C ATOM 412 CG TYR A 29 10.791 57.298 102.955 1.00 0.00 C ATOM 413 CD1 TYR A 29 11.749 57.393 103.971 1.00 0.00 C ATOM 414 CD2 TYR A 29 10.592 58.368 102.079 1.00 0.00 C ATOM 415 CE1 TYR A 29 12.513 58.560 104.105 1.00 0.00 C ATOM 416 CE2 TYR A 29 11.350 59.536 102.213 1.00 0.00 C ATOM 417 CZ TYR A 29 12.312 59.631 103.225 1.00 0.00 C ATOM 418 OH TYR A 29 13.067 60.779 103.351 1.00 0.00 O ATOM 0 H TYR A 29 11.396 55.986 100.738 1.00 0.00 H new ATOM 0 HA TYR A 29 11.670 54.760 103.267 1.00 0.00 H new ATOM 0 HB2 TYR A 29 9.257 56.160 101.984 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.409 55.840 103.700 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.899 56.568 104.651 1.00 0.00 H new ATOM 0 HD2 TYR A 29 9.851 58.293 101.297 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.256 58.634 104.886 1.00 0.00 H new ATOM 0 HE2 TYR A 29 11.193 60.363 101.537 1.00 0.00 H new ATOM 0 HH TYR A 29 12.802 61.422 102.661 1.00 0.00 H new ATOM 428 N ASN A 30 10.723 52.454 102.665 1.00 0.00 N ATOM 429 CA ASN A 30 10.028 51.125 102.698 1.00 0.00 C ATOM 430 C ASN A 30 8.711 51.171 101.932 1.00 0.00 C ATOM 431 O ASN A 30 7.675 50.776 102.432 1.00 0.00 O ATOM 432 CB ASN A 30 9.749 50.743 104.155 1.00 0.00 C ATOM 433 CG ASN A 30 11.073 50.429 104.861 1.00 0.00 C ATOM 434 OD1 ASN A 30 11.831 49.596 104.407 1.00 0.00 O ATOM 435 ND2 ASN A 30 11.387 51.063 105.960 1.00 0.00 N ATOM 0 H ASN A 30 11.730 52.401 102.821 1.00 0.00 H new ATOM 0 HA ASN A 30 10.674 50.386 102.225 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.237 51.559 104.665 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.088 49.877 104.195 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.267 50.858 106.434 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.752 51.763 106.344 1.00 0.00 H new ATOM 442 N THR A 31 8.735 51.644 100.725 1.00 0.00 N ATOM 443 CA THR A 31 7.467 51.707 99.943 1.00 0.00 C ATOM 444 C THR A 31 7.607 50.903 98.653 1.00 0.00 C ATOM 445 O THR A 31 8.687 50.750 98.117 1.00 0.00 O ATOM 446 CB THR A 31 7.128 53.158 99.606 1.00 0.00 C ATOM 447 OG1 THR A 31 8.327 53.886 99.373 1.00 0.00 O ATOM 448 CG2 THR A 31 6.357 53.788 100.767 1.00 0.00 C ATOM 0 H THR A 31 9.566 51.988 100.245 1.00 0.00 H new ATOM 0 HA THR A 31 6.664 51.283 100.546 1.00 0.00 H new ATOM 0 HB THR A 31 6.511 53.187 98.708 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.766 54.076 100.228 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.116 54.823 100.525 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.435 53.231 100.937 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.969 53.759 101.668 1.00 0.00 H new ATOM 456 N ALA A 32 6.518 50.373 98.156 1.00 0.00 N ATOM 457 CA ALA A 32 6.592 49.562 96.907 1.00 0.00 C ATOM 458 C ALA A 32 5.686 50.166 95.832 1.00 0.00 C ATOM 459 O ALA A 32 4.985 51.131 96.064 1.00 0.00 O ATOM 460 CB ALA A 32 6.142 48.130 97.207 1.00 0.00 C ATOM 0 H ALA A 32 5.586 50.467 98.560 1.00 0.00 H new ATOM 0 HA ALA A 32 7.620 49.559 96.543 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.195 47.534 96.296 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.794 47.695 97.964 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.116 48.141 97.575 1.00 0.00 H new ATOM 466 N GLY A 33 5.700 49.602 94.653 1.00 0.00 N ATOM 467 CA GLY A 33 4.847 50.136 93.553 1.00 0.00 C ATOM 468 C GLY A 33 5.708 50.964 92.598 1.00 0.00 C ATOM 469 O GLY A 33 6.718 51.518 92.982 1.00 0.00 O ATOM 0 H GLY A 33 6.268 48.792 94.405 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.373 49.315 93.014 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.047 50.751 93.965 1.00 0.00 H new ATOM 473 N PHE A 34 5.324 51.042 91.355 1.00 0.00 N ATOM 474 CA PHE A 34 6.132 51.831 90.380 1.00 0.00 C ATOM 475 C PHE A 34 6.283 53.279 90.882 1.00 0.00 C ATOM 476 O PHE A 34 7.285 53.920 90.640 1.00 0.00 O ATOM 477 CB PHE A 34 5.429 51.827 89.010 1.00 0.00 C ATOM 478 CG PHE A 34 6.437 52.011 87.891 1.00 0.00 C ATOM 479 CD1 PHE A 34 7.486 51.098 87.732 1.00 0.00 C ATOM 480 CD2 PHE A 34 6.322 53.096 87.007 1.00 0.00 C ATOM 481 CE1 PHE A 34 8.416 51.267 86.699 1.00 0.00 C ATOM 482 CE2 PHE A 34 7.253 53.264 85.976 1.00 0.00 C ATOM 483 CZ PHE A 34 8.301 52.350 85.822 1.00 0.00 C ATOM 0 H PHE A 34 4.490 50.597 90.972 1.00 0.00 H new ATOM 0 HA PHE A 34 7.120 51.382 90.281 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.893 50.888 88.873 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.688 52.625 88.974 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.578 50.261 88.408 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.513 53.802 87.123 1.00 0.00 H new ATOM 0 HE1 PHE A 34 9.223 50.560 86.579 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.162 54.100 85.298 1.00 0.00 H new ATOM 0 HZ PHE A 34 9.020 52.481 85.027 1.00 0.00 H new ATOM 493 N TYR A 35 5.301 53.800 91.583 1.00 0.00 N ATOM 494 CA TYR A 35 5.405 55.198 92.095 1.00 0.00 C ATOM 495 C TYR A 35 5.380 55.178 93.625 1.00 0.00 C ATOM 496 O TYR A 35 5.029 56.154 94.258 1.00 0.00 O ATOM 497 CB TYR A 35 4.210 56.023 91.608 1.00 0.00 C ATOM 498 CG TYR A 35 4.153 56.030 90.103 1.00 0.00 C ATOM 499 CD1 TYR A 35 3.747 54.884 89.412 1.00 0.00 C ATOM 500 CD2 TYR A 35 4.494 57.191 89.397 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.681 54.898 88.015 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.431 57.203 88.000 1.00 0.00 C ATOM 503 CZ TYR A 35 4.023 56.056 87.308 1.00 0.00 C ATOM 504 OH TYR A 35 3.957 56.069 85.929 1.00 0.00 O ATOM 0 H TYR A 35 4.435 53.315 91.820 1.00 0.00 H new ATOM 0 HA TYR A 35 6.333 55.639 91.732 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.286 55.609 92.011 1.00 0.00 H new ATOM 0 HB3 TYR A 35 4.290 57.045 91.980 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.485 53.989 89.957 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.805 58.076 89.931 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.366 54.014 87.481 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.697 58.097 87.455 1.00 0.00 H new ATOM 0 HH TYR A 35 4.227 56.951 85.597 1.00 0.00 H new ATOM 514 N CYS A 36 5.723 54.072 94.227 1.00 0.00 N ATOM 515 CA CYS A 36 5.686 54.003 95.714 1.00 0.00 C ATOM 516 C CYS A 36 4.244 54.245 96.160 1.00 0.00 C ATOM 517 O CYS A 36 3.944 55.205 96.841 1.00 0.00 O ATOM 518 CB CYS A 36 6.591 55.087 96.312 1.00 0.00 C ATOM 519 SG CYS A 36 8.001 55.396 95.214 1.00 0.00 S ATOM 0 H CYS A 36 6.025 53.219 93.757 1.00 0.00 H new ATOM 0 HA CYS A 36 6.037 53.028 96.053 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.024 56.007 96.456 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.946 54.774 97.294 1.00 0.00 H new ATOM 524 N ASP A 37 3.341 53.395 95.750 1.00 0.00 N ATOM 525 CA ASP A 37 1.908 53.589 96.114 1.00 0.00 C ATOM 526 C ASP A 37 1.567 52.879 97.427 1.00 0.00 C ATOM 527 O ASP A 37 0.594 53.213 98.074 1.00 0.00 O ATOM 528 CB ASP A 37 1.026 53.022 94.999 1.00 0.00 C ATOM 529 CG ASP A 37 1.523 53.528 93.643 1.00 0.00 C ATOM 530 OD1 ASP A 37 2.703 53.377 93.373 1.00 0.00 O ATOM 531 OD2 ASP A 37 0.715 54.055 92.897 1.00 0.00 O ATOM 0 H ASP A 37 3.535 52.573 95.178 1.00 0.00 H new ATOM 0 HA ASP A 37 1.729 54.657 96.241 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.049 51.932 95.022 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.010 53.323 95.153 1.00 0.00 H new ATOM 536 N ARG A 38 2.329 51.898 97.831 1.00 0.00 N ATOM 537 CA ARG A 38 1.989 51.199 99.090 1.00 0.00 C ATOM 538 C ARG A 38 3.236 51.078 99.961 1.00 0.00 C ATOM 539 O ARG A 38 4.285 51.599 99.647 1.00 0.00 O ATOM 540 CB ARG A 38 1.437 49.810 98.752 1.00 0.00 C ATOM 541 CG ARG A 38 -0.048 49.932 98.400 1.00 0.00 C ATOM 542 CD ARG A 38 -0.761 48.618 98.723 1.00 0.00 C ATOM 543 NE ARG A 38 -0.620 47.681 97.575 1.00 0.00 N ATOM 544 CZ ARG A 38 -1.548 47.629 96.658 1.00 0.00 C ATOM 545 NH1 ARG A 38 -2.371 48.631 96.503 1.00 0.00 N ATOM 546 NH2 ARG A 38 -1.656 46.574 95.897 1.00 0.00 N ATOM 0 H ARG A 38 3.160 51.558 97.347 1.00 0.00 H new ATOM 0 HA ARG A 38 1.235 51.763 99.640 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.988 49.380 97.915 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.568 49.137 99.599 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.499 50.750 98.962 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.163 50.170 97.342 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.337 48.173 99.623 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.815 48.805 98.926 1.00 0.00 H new ATOM 0 HE ARG A 38 0.201 47.080 97.505 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.289 49.455 97.099 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.096 48.590 95.786 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.015 45.790 96.019 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.381 46.534 95.181 1.00 0.00 H new ATOM 560 N CYS A 39 3.120 50.385 101.050 1.00 0.00 N ATOM 561 CA CYS A 39 4.282 50.199 101.956 1.00 0.00 C ATOM 562 C CYS A 39 4.672 48.713 101.910 1.00 0.00 C ATOM 563 O CYS A 39 3.815 47.852 101.897 1.00 0.00 O ATOM 564 CB CYS A 39 3.867 50.616 103.384 1.00 0.00 C ATOM 565 SG CYS A 39 3.109 52.261 103.330 1.00 0.00 S ATOM 0 H CYS A 39 2.259 49.932 101.357 1.00 0.00 H new ATOM 0 HA CYS A 39 5.133 50.809 101.652 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.164 49.892 103.797 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.737 50.625 104.040 1.00 0.00 H new ATOM 570 N LYS A 40 5.942 48.389 101.852 1.00 0.00 N ATOM 571 CA LYS A 40 6.318 46.944 101.769 1.00 0.00 C ATOM 572 C LYS A 40 5.695 46.183 102.942 1.00 0.00 C ATOM 573 O LYS A 40 5.375 46.749 103.969 1.00 0.00 O ATOM 574 CB LYS A 40 7.843 46.760 101.839 1.00 0.00 C ATOM 575 CG LYS A 40 8.578 48.031 101.408 1.00 0.00 C ATOM 576 CD LYS A 40 10.080 47.751 101.365 1.00 0.00 C ATOM 577 CE LYS A 40 10.373 46.707 100.287 1.00 0.00 C ATOM 578 NZ LYS A 40 11.464 47.200 99.400 1.00 0.00 N ATOM 0 H LYS A 40 6.720 49.049 101.858 1.00 0.00 H new ATOM 0 HA LYS A 40 5.952 46.560 100.817 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.133 46.497 102.856 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.141 45.930 101.198 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.228 48.354 100.428 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.367 48.842 102.105 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.626 48.670 101.154 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.422 47.393 102.336 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.664 45.764 100.749 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.475 46.511 99.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.663 46.490 98.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.170 48.090 98.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.322 47.365 99.964 1.00 0.00 H new ATOM 592 N GLU A 41 5.523 44.897 102.788 1.00 0.00 N ATOM 593 CA GLU A 41 4.921 44.080 103.879 1.00 0.00 C ATOM 594 C GLU A 41 5.787 44.201 105.133 1.00 0.00 C ATOM 595 O GLU A 41 6.974 43.940 105.105 1.00 0.00 O ATOM 596 CB GLU A 41 4.867 42.615 103.440 1.00 0.00 C ATOM 597 CG GLU A 41 4.203 41.776 104.534 1.00 0.00 C ATOM 598 CD GLU A 41 3.123 40.887 103.913 1.00 0.00 C ATOM 599 OE1 GLU A 41 2.550 41.294 102.917 1.00 0.00 O ATOM 600 OE2 GLU A 41 2.890 39.814 104.445 1.00 0.00 O ATOM 0 H GLU A 41 5.775 44.376 101.948 1.00 0.00 H new ATOM 0 HA GLU A 41 3.913 44.435 104.093 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.308 42.524 102.508 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.874 42.246 103.245 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.949 41.162 105.038 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.763 42.427 105.289 1.00 0.00 H new ATOM 607 N GLY A 42 5.213 44.614 106.230 1.00 0.00 N ATOM 608 CA GLY A 42 6.011 44.773 107.472 1.00 0.00 C ATOM 609 C GLY A 42 5.845 46.209 107.928 1.00 0.00 C ATOM 610 O GLY A 42 5.847 46.510 109.105 1.00 0.00 O ATOM 0 H GLY A 42 4.224 44.848 106.317 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.667 44.082 108.242 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.061 44.547 107.287 1.00 0.00 H new ATOM 614 N PHE A 43 5.654 47.095 106.995 1.00 0.00 N ATOM 615 CA PHE A 43 5.431 48.505 107.359 1.00 0.00 C ATOM 616 C PHE A 43 4.157 48.994 106.695 1.00 0.00 C ATOM 617 O PHE A 43 3.959 48.872 105.503 1.00 0.00 O ATOM 618 CB PHE A 43 6.582 49.384 106.913 1.00 0.00 C ATOM 619 CG PHE A 43 7.889 48.648 107.082 1.00 0.00 C ATOM 620 CD1 PHE A 43 8.392 48.397 108.365 1.00 0.00 C ATOM 621 CD2 PHE A 43 8.596 48.211 105.955 1.00 0.00 C ATOM 622 CE1 PHE A 43 9.602 47.710 108.519 1.00 0.00 C ATOM 623 CE2 PHE A 43 9.806 47.524 106.110 1.00 0.00 C ATOM 624 CZ PHE A 43 10.309 47.274 107.392 1.00 0.00 C ATOM 0 H PHE A 43 5.644 46.896 105.995 1.00 0.00 H new ATOM 0 HA PHE A 43 5.352 48.566 108.444 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.449 49.670 105.870 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.595 50.304 107.497 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.847 48.733 109.235 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.208 48.404 104.966 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.990 47.516 109.508 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.351 47.187 105.241 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.243 46.745 107.512 1.00 0.00 H new ATOM 634 N PHE A 44 3.309 49.559 107.477 1.00 0.00 N ATOM 635 CA PHE A 44 2.021 50.099 106.953 1.00 0.00 C ATOM 636 C PHE A 44 2.090 51.623 106.980 1.00 0.00 C ATOM 637 O PHE A 44 3.154 52.195 106.983 1.00 0.00 O ATOM 638 CB PHE A 44 0.861 49.626 107.833 1.00 0.00 C ATOM 639 CG PHE A 44 1.190 48.276 108.425 1.00 0.00 C ATOM 640 CD1 PHE A 44 1.605 47.231 107.594 1.00 0.00 C ATOM 641 CD2 PHE A 44 1.080 48.073 109.805 1.00 0.00 C ATOM 642 CE1 PHE A 44 1.911 45.980 108.141 1.00 0.00 C ATOM 643 CE2 PHE A 44 1.386 46.822 110.354 1.00 0.00 C ATOM 644 CZ PHE A 44 1.801 45.776 109.522 1.00 0.00 C ATOM 0 H PHE A 44 3.444 49.679 108.481 1.00 0.00 H new ATOM 0 HA PHE A 44 1.858 49.745 105.935 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.677 50.348 108.629 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.053 49.562 107.243 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.689 47.390 106.529 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.759 48.881 110.446 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.232 45.173 107.499 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.302 46.664 111.419 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.037 44.811 109.945 1.00 0.00 H new ATOM 654 N GLY A 45 0.974 52.293 107.012 1.00 0.00 N ATOM 655 CA GLY A 45 1.017 53.784 107.053 1.00 0.00 C ATOM 656 C GLY A 45 0.445 54.367 105.762 1.00 0.00 C ATOM 657 O GLY A 45 -0.407 53.779 105.123 1.00 0.00 O ATOM 0 H GLY A 45 0.041 51.880 107.012 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.447 54.148 107.908 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.045 54.121 107.188 1.00 0.00 H new ATOM 661 N ASN A 46 0.901 55.529 105.381 1.00 0.00 N ATOM 662 CA ASN A 46 0.380 56.167 104.136 1.00 0.00 C ATOM 663 C ASN A 46 1.541 56.724 103.309 1.00 0.00 C ATOM 664 O ASN A 46 2.089 57.754 103.645 1.00 0.00 O ATOM 665 CB ASN A 46 -0.550 57.323 104.513 1.00 0.00 C ATOM 666 CG ASN A 46 -1.931 56.778 104.881 1.00 0.00 C ATOM 667 OD1 ASN A 46 -2.328 56.820 106.029 1.00 0.00 O ATOM 668 ND2 ASN A 46 -2.686 56.265 103.948 1.00 0.00 N ATOM 0 H ASN A 46 1.612 56.065 105.878 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.160 55.420 103.553 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.133 57.879 105.353 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.634 58.021 103.680 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.609 55.899 104.182 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.353 56.230 102.985 1.00 0.00 H new ATOM 675 N PRO A 47 1.876 56.041 102.244 1.00 0.00 N ATOM 676 CA PRO A 47 2.962 56.471 101.352 1.00 0.00 C ATOM 677 C PRO A 47 2.472 57.604 100.444 1.00 0.00 C ATOM 678 O PRO A 47 3.198 58.103 99.608 1.00 0.00 O ATOM 679 CB PRO A 47 3.285 55.216 100.544 1.00 0.00 C ATOM 680 CG PRO A 47 2.023 54.323 100.602 1.00 0.00 C ATOM 681 CD PRO A 47 1.212 54.787 101.828 1.00 0.00 C ATOM 0 HA PRO A 47 3.833 56.857 101.881 1.00 0.00 H new ATOM 0 HB2 PRO A 47 3.534 55.471 99.514 1.00 0.00 H new ATOM 0 HB3 PRO A 47 4.148 54.697 100.961 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.436 54.422 99.689 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.296 53.272 100.693 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.166 54.955 101.574 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.231 54.043 102.624 1.00 0.00 H new ATOM 689 N LEU A 48 1.243 58.015 100.611 1.00 0.00 N ATOM 690 CA LEU A 48 0.702 59.119 99.770 1.00 0.00 C ATOM 691 C LEU A 48 0.545 60.370 100.637 1.00 0.00 C ATOM 692 O LEU A 48 -0.404 61.119 100.502 1.00 0.00 O ATOM 693 CB LEU A 48 -0.665 58.711 99.213 1.00 0.00 C ATOM 694 CG LEU A 48 -0.514 58.266 97.759 1.00 0.00 C ATOM 695 CD1 LEU A 48 -0.235 59.485 96.880 1.00 0.00 C ATOM 696 CD2 LEU A 48 0.649 57.278 97.648 1.00 0.00 C ATOM 0 H LEU A 48 0.590 57.632 101.295 1.00 0.00 H new ATOM 0 HA LEU A 48 1.383 59.324 98.944 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.085 57.902 99.810 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.360 59.548 99.277 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.433 57.783 97.428 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.127 59.168 95.843 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.063 60.189 96.960 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.685 59.968 97.209 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.758 56.959 96.611 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.569 57.760 97.978 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.450 56.409 98.275 1.00 0.00 H new ATOM 708 N ALA A 49 1.471 60.598 101.528 1.00 0.00 N ATOM 709 CA ALA A 49 1.387 61.793 102.410 1.00 0.00 C ATOM 710 C ALA A 49 2.521 62.759 102.056 1.00 0.00 C ATOM 711 O ALA A 49 3.583 62.334 101.647 1.00 0.00 O ATOM 712 CB ALA A 49 1.515 61.344 103.870 1.00 0.00 C ATOM 0 H ALA A 49 2.286 60.004 101.682 1.00 0.00 H new ATOM 0 HA ALA A 49 0.431 62.298 102.271 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.455 62.213 104.525 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.708 60.652 104.110 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.474 60.847 104.015 1.00 0.00 H new ATOM 718 N PRO A 50 2.264 64.032 102.223 1.00 0.00 N ATOM 719 CA PRO A 50 3.257 65.080 101.926 1.00 0.00 C ATOM 720 C PRO A 50 4.336 65.095 103.007 1.00 0.00 C ATOM 721 O PRO A 50 5.472 65.451 102.763 1.00 0.00 O ATOM 722 CB PRO A 50 2.434 66.372 101.941 1.00 0.00 C ATOM 723 CG PRO A 50 1.172 66.071 102.780 1.00 0.00 C ATOM 724 CD PRO A 50 0.975 64.544 102.732 1.00 0.00 C ATOM 0 HA PRO A 50 3.777 64.934 100.979 1.00 0.00 H new ATOM 0 HB2 PRO A 50 3.005 67.192 102.377 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.165 66.674 100.929 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.297 66.415 103.807 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.303 66.588 102.374 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.747 64.140 103.718 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.149 64.269 102.076 1.00 0.00 H new ATOM 732 N ASN A 51 3.990 64.699 104.198 1.00 0.00 N ATOM 733 CA ASN A 51 4.998 64.675 105.295 1.00 0.00 C ATOM 734 C ASN A 51 5.485 63.236 105.498 1.00 0.00 C ATOM 735 O ASN A 51 4.702 62.308 105.425 1.00 0.00 O ATOM 736 CB ASN A 51 4.358 65.185 106.588 1.00 0.00 C ATOM 737 CG ASN A 51 3.306 64.185 107.068 1.00 0.00 C ATOM 738 OD1 ASN A 51 2.688 63.507 106.273 1.00 0.00 O ATOM 739 ND2 ASN A 51 3.076 64.063 108.347 1.00 0.00 N ATOM 0 H ASN A 51 3.054 64.391 104.461 1.00 0.00 H new ATOM 0 HA ASN A 51 5.841 65.315 105.033 1.00 0.00 H new ATOM 0 HB2 ASN A 51 5.121 65.321 107.354 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.898 66.159 106.419 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.377 63.398 108.678 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.595 64.633 109.015 1.00 0.00 H new ATOM 746 N PRO A 52 6.761 63.085 105.751 1.00 0.00 N ATOM 747 CA PRO A 52 7.366 61.761 105.976 1.00 0.00 C ATOM 748 C PRO A 52 6.996 61.234 107.368 1.00 0.00 C ATOM 749 O PRO A 52 7.210 60.078 107.676 1.00 0.00 O ATOM 750 CB PRO A 52 8.869 62.024 105.872 1.00 0.00 C ATOM 751 CG PRO A 52 9.066 63.532 106.147 1.00 0.00 C ATOM 752 CD PRO A 52 7.716 64.210 105.845 1.00 0.00 C ATOM 0 HA PRO A 52 7.024 61.009 105.265 1.00 0.00 H new ATOM 0 HB2 PRO A 52 9.420 61.422 106.595 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.243 61.757 104.884 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.363 63.702 107.182 1.00 0.00 H new ATOM 0 HG3 PRO A 52 9.856 63.942 105.517 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.435 64.907 106.634 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.755 64.779 104.916 1.00 0.00 H new ATOM 760 N ALA A 53 6.441 62.066 108.216 1.00 0.00 N ATOM 761 CA ALA A 53 6.066 61.593 109.577 1.00 0.00 C ATOM 762 C ALA A 53 4.815 60.719 109.476 1.00 0.00 C ATOM 763 O ALA A 53 4.513 59.944 110.362 1.00 0.00 O ATOM 764 CB ALA A 53 5.779 62.798 110.474 1.00 0.00 C ATOM 0 H ALA A 53 6.234 63.046 108.022 1.00 0.00 H new ATOM 0 HA ALA A 53 6.884 61.013 110.004 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.504 62.452 111.471 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.669 63.423 110.539 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.958 63.378 110.052 1.00 0.00 H new ATOM 770 N ASP A 54 4.091 60.831 108.396 1.00 0.00 N ATOM 771 CA ASP A 54 2.865 60.002 108.228 1.00 0.00 C ATOM 772 C ASP A 54 3.046 59.084 107.018 1.00 0.00 C ATOM 773 O ASP A 54 2.099 58.727 106.345 1.00 0.00 O ATOM 774 CB ASP A 54 1.654 60.912 108.005 1.00 0.00 C ATOM 775 CG ASP A 54 1.010 61.243 109.353 1.00 0.00 C ATOM 776 OD1 ASP A 54 1.678 61.083 110.362 1.00 0.00 O ATOM 777 OD2 ASP A 54 -0.140 61.650 109.355 1.00 0.00 O ATOM 0 H ASP A 54 4.297 61.462 107.622 1.00 0.00 H new ATOM 0 HA ASP A 54 2.701 59.403 109.124 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.962 61.829 107.502 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.930 60.420 107.355 1.00 0.00 H new ATOM 782 N LYS A 55 4.262 58.701 106.739 1.00 0.00 N ATOM 783 CA LYS A 55 4.525 57.807 105.577 1.00 0.00 C ATOM 784 C LYS A 55 4.376 56.347 106.021 1.00 0.00 C ATOM 785 O LYS A 55 3.485 56.013 106.778 1.00 0.00 O ATOM 786 CB LYS A 55 5.945 58.063 105.071 1.00 0.00 C ATOM 787 CG LYS A 55 6.054 57.639 103.606 1.00 0.00 C ATOM 788 CD LYS A 55 6.612 58.800 102.782 1.00 0.00 C ATOM 789 CE LYS A 55 5.492 59.798 102.481 1.00 0.00 C ATOM 790 NZ LYS A 55 5.977 60.804 101.494 1.00 0.00 N ATOM 0 H LYS A 55 5.090 58.971 107.270 1.00 0.00 H new ATOM 0 HA LYS A 55 3.814 58.007 104.775 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.193 59.119 105.173 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.662 57.507 105.675 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.704 56.769 103.515 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.075 57.347 103.227 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.416 59.294 103.328 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.040 58.427 101.852 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.621 59.275 102.086 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.177 60.295 103.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.376 61.651 101.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.959 61.064 101.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.935 60.399 100.537 1.00 0.00 H new ATOM 804 N CYS A 56 5.235 55.471 105.564 1.00 0.00 N ATOM 805 CA CYS A 56 5.124 54.048 105.980 1.00 0.00 C ATOM 806 C CYS A 56 5.994 53.815 107.223 1.00 0.00 C ATOM 807 O CYS A 56 6.864 54.603 107.540 1.00 0.00 O ATOM 808 CB CYS A 56 5.592 53.136 104.841 1.00 0.00 C ATOM 809 SG CYS A 56 4.679 53.536 103.328 1.00 0.00 S ATOM 0 H CYS A 56 6.002 55.681 104.925 1.00 0.00 H new ATOM 0 HA CYS A 56 4.085 53.817 106.214 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.662 53.263 104.676 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.432 52.092 105.109 1.00 0.00 H new ATOM 814 N LYS A 57 5.762 52.742 107.929 1.00 0.00 N ATOM 815 CA LYS A 57 6.566 52.457 109.151 1.00 0.00 C ATOM 816 C LYS A 57 5.997 51.224 109.856 1.00 0.00 C ATOM 817 O LYS A 57 5.181 50.506 109.313 1.00 0.00 O ATOM 818 CB LYS A 57 6.501 53.656 110.101 1.00 0.00 C ATOM 819 CG LYS A 57 7.780 54.487 109.972 1.00 0.00 C ATOM 820 CD LYS A 57 8.696 54.195 111.163 1.00 0.00 C ATOM 821 CE LYS A 57 10.157 54.287 110.718 1.00 0.00 C ATOM 822 NZ LYS A 57 10.566 55.718 110.653 1.00 0.00 N ATOM 0 H LYS A 57 5.047 52.048 107.711 1.00 0.00 H new ATOM 0 HA LYS A 57 7.602 52.274 108.867 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.632 54.271 109.867 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.381 53.312 111.128 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.290 54.248 109.039 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.536 55.549 109.938 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.504 54.907 111.966 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.488 53.202 111.561 1.00 0.00 H new ATOM 0 HE2 LYS A 57 10.796 53.746 111.416 1.00 0.00 H new ATOM 0 HE3 LYS A 57 10.282 53.817 109.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 11.559 55.782 110.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.963 56.221 109.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.462 56.152 111.592 1.00 0.00 H new ATOM 836 N ALA A 58 6.422 50.974 111.064 1.00 0.00 N ATOM 837 CA ALA A 58 5.906 49.792 111.808 1.00 0.00 C ATOM 838 C ALA A 58 4.613 50.170 112.533 1.00 0.00 C ATOM 839 O ALA A 58 3.961 49.276 113.048 1.00 0.00 O ATOM 840 CB ALA A 58 6.949 49.340 112.830 1.00 0.00 C ATOM 841 OXT ALA A 58 4.296 51.348 112.560 1.00 0.00 O ATOM 0 H ALA A 58 7.106 51.539 111.568 1.00 0.00 H new ATOM 0 HA ALA A 58 5.706 48.981 111.108 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.573 48.475 113.376 1.00 0.00 H new ATOM 0 HB2 ALA A 58 7.871 49.071 112.314 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.148 50.152 113.530 1.00 0.00 H new