USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 445 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 Single : A 1 ARG N :NH3+ 163:sc= -0.52 (180deg=-1.46!) USER MOD Single : A 5 ASN : amide:sc= -5.76! C(o=-5.8!,f=-16!) USER MOD Single : A 6 HIS : no HD1:sc= -13.9! C(o=-14!,f=-32!) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.457 F(o=-2.5,f=-0.46) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0505 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc= -5.01! C(o=-9.4!,f=-5!) USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0168 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -161:sc=-0.00219 (180deg=-0.23) USER MOD Single : A 16 THR OG1 : rot -70:sc= 1.1 USER MOD Single : A 18 SER OG : rot 180:sc= -0.635 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -1.03! USER MOD Single : A 25 TYR OH : rot -110:sc= 0.907 USER MOD Single : A 26 HIS : no HE2:sc= -2.72 K(o=-2.7,f=-6.5!) USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= -0.374 (180deg=-1.48!) USER MOD Single : A 28 GLN : amide:sc= -0.1 K(o=-0.1,f=-0.75) USER MOD Single : A 30 SER OG : rot 180:sc= -0.131 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 47 LYS NZ :NH3+ -147:sc= -0.19 (180deg=-1.01) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -4.85! C(o=-4.9!,f=-15!) USER MOD Single : A 62 ASN :FLIP amide:sc= 0.567 F(o=-2.9!,f=0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.090 -0.127 0.625 1.00 0.64 N ATOM 2 CA ARG A 1 -0.261 1.166 1.265 1.00 0.62 C ATOM 3 C ARG A 1 0.439 2.312 0.533 1.00 0.48 C ATOM 4 O ARG A 1 0.979 2.119 -0.538 1.00 0.47 O ATOM 5 CB ARG A 1 0.187 1.150 2.735 1.00 1.45 C ATOM 6 CG ARG A 1 1.373 0.199 2.885 1.00 0.94 C ATOM 7 CD ARG A 1 2.129 0.549 4.165 1.00 0.47 C ATOM 8 NE ARG A 1 1.163 0.582 5.300 1.00 0.58 N ATOM 9 CZ ARG A 1 0.465 -0.486 5.586 1.00 0.82 C ATOM 10 NH1 ARG A 1 1.082 -1.629 5.706 1.00 1.04 N ATOM 11 NH2 ARG A 1 -0.826 -0.372 5.744 1.00 1.07 N ATOM 0 H1 ARG A 1 -0.138 -0.908 1.273 1.00 0.64 H new ATOM 0 H2 ARG A 1 -0.453 -0.237 -0.255 1.00 0.64 H new ATOM 0 H3 ARG A 1 1.107 -0.143 0.409 1.00 0.64 H new ATOM 0 HA ARG A 1 -1.340 1.310 1.214 1.00 0.62 H new ATOM 0 HB2 ARG A 1 0.467 2.154 3.054 1.00 1.45 H new ATOM 0 HB3 ARG A 1 -0.635 0.830 3.375 1.00 1.45 H new ATOM 0 HG2 ARG A 1 1.026 -0.834 2.923 1.00 0.94 H new ATOM 0 HG3 ARG A 1 2.034 0.282 2.022 1.00 0.94 H new ATOM 0 HD2 ARG A 1 2.910 -0.187 4.355 1.00 0.47 H new ATOM 0 HD3 ARG A 1 2.621 1.516 4.060 1.00 0.47 H new ATOM 0 HE ARG A 1 1.047 1.433 5.850 1.00 0.58 H new ATOM 0 HH11 ARG A 1 2.093 -1.679 5.577 1.00 1.04 H new ATOM 0 HH12 ARG A 1 0.554 -2.473 5.929 1.00 1.04 H new ATOM 0 HH21 ARG A 1 -1.274 0.539 5.644 1.00 1.07 H new ATOM 0 HH22 ARG A 1 -1.387 -1.194 5.967 1.00 1.07 H new ATOM 27 N ILE A 2 0.414 3.481 1.122 1.00 0.52 N ATOM 28 CA ILE A 2 1.072 4.645 0.471 1.00 0.40 C ATOM 29 C ILE A 2 1.867 5.464 1.467 1.00 0.45 C ATOM 30 O ILE A 2 1.663 5.394 2.661 1.00 0.53 O ATOM 31 CB ILE A 2 -0.017 5.558 -0.120 1.00 0.23 C ATOM 32 CG1 ILE A 2 -0.510 4.955 -1.425 1.00 0.13 C ATOM 33 CG2 ILE A 2 0.577 6.963 -0.430 1.00 0.20 C ATOM 34 CD1 ILE A 2 -1.672 5.801 -1.960 1.00 0.16 C ATOM 0 H ILE A 2 -0.031 3.675 2.019 1.00 0.52 H new ATOM 0 HA ILE A 2 1.747 4.266 -0.297 1.00 0.40 H new ATOM 0 HB ILE A 2 -0.832 5.651 0.598 1.00 0.23 H new ATOM 0 HG12 ILE A 2 0.299 4.923 -2.154 1.00 0.13 H new ATOM 0 HG13 ILE A 2 -0.835 3.927 -1.265 1.00 0.13 H new ATOM 0 HG21 ILE A 2 -0.200 7.603 -0.848 1.00 0.20 H new ATOM 0 HG22 ILE A 2 0.958 7.408 0.489 1.00 0.20 H new ATOM 0 HG23 ILE A 2 1.390 6.864 -1.149 1.00 0.20 H new ATOM 0 HD11 ILE A 2 -2.031 5.375 -2.897 1.00 0.16 H new ATOM 0 HD12 ILE A 2 -2.482 5.809 -1.231 1.00 0.16 H new ATOM 0 HD13 ILE A 2 -1.330 6.821 -2.134 1.00 0.16 H new ATOM 46 N CYS A 3 2.752 6.231 0.919 1.00 0.42 N ATOM 47 CA CYS A 3 3.611 7.103 1.736 1.00 0.41 C ATOM 48 C CYS A 3 3.937 8.329 0.908 1.00 0.43 C ATOM 49 O CYS A 3 4.399 8.221 -0.214 1.00 0.43 O ATOM 50 CB CYS A 3 4.914 6.382 2.089 1.00 0.39 C ATOM 51 SG CYS A 3 4.800 4.806 2.969 1.00 0.44 S ATOM 0 H CYS A 3 2.918 6.290 -0.086 1.00 0.42 H new ATOM 0 HA CYS A 3 3.099 7.373 2.660 1.00 0.41 H new ATOM 0 HB2 CYS A 3 5.461 6.208 1.162 1.00 0.39 H new ATOM 0 HB3 CYS A 3 5.517 7.059 2.693 1.00 0.39 H new ATOM 56 N PHE A 4 3.669 9.466 1.452 1.00 0.45 N ATOM 57 CA PHE A 4 3.959 10.705 0.700 1.00 0.48 C ATOM 58 C PHE A 4 5.454 10.868 0.504 1.00 0.48 C ATOM 59 O PHE A 4 6.230 10.372 1.297 1.00 0.50 O ATOM 60 CB PHE A 4 3.451 11.888 1.520 1.00 0.51 C ATOM 61 CG PHE A 4 1.969 12.160 1.211 1.00 0.50 C ATOM 62 CD1 PHE A 4 1.515 12.312 -0.095 1.00 2.70 C ATOM 63 CD2 PHE A 4 1.043 12.142 2.236 1.00 2.12 C ATOM 64 CE1 PHE A 4 0.165 12.417 -0.356 1.00 2.92 C ATOM 65 CE2 PHE A 4 -0.304 12.247 1.966 1.00 1.91 C ATOM 66 CZ PHE A 4 -0.738 12.377 0.669 1.00 0.79 C ATOM 0 H PHE A 4 3.264 9.596 2.379 1.00 0.45 H new ATOM 0 HA PHE A 4 3.473 10.658 -0.275 1.00 0.48 H new ATOM 0 HB2 PHE A 4 3.575 11.681 2.583 1.00 0.51 H new ATOM 0 HB3 PHE A 4 4.044 12.775 1.296 1.00 0.51 H new ATOM 0 HD1 PHE A 4 2.224 12.348 -0.909 1.00 2.70 H new ATOM 0 HD2 PHE A 4 1.378 12.045 3.258 1.00 2.12 H new ATOM 0 HE1 PHE A 4 -0.180 12.531 -1.373 1.00 2.92 H new ATOM 0 HE2 PHE A 4 -1.019 12.227 2.775 1.00 1.91 H new ATOM 0 HZ PHE A 4 -1.795 12.448 0.459 1.00 0.79 H new ATOM 76 N ASN A 5 5.833 11.556 -0.546 1.00 0.46 N ATOM 77 CA ASN A 5 7.289 11.746 -0.781 1.00 0.51 C ATOM 78 C ASN A 5 7.639 13.186 -1.160 1.00 0.56 C ATOM 79 O ASN A 5 8.476 13.421 -2.008 1.00 0.55 O ATOM 80 CB ASN A 5 7.760 10.765 -1.869 1.00 0.51 C ATOM 81 CG ASN A 5 6.634 10.497 -2.861 1.00 1.22 C ATOM 82 OD1 ASN A 5 5.529 10.154 -2.493 1.00 3.23 O ATOM 83 ND2 ASN A 5 6.884 10.634 -4.126 1.00 0.48 N ATOM 0 H ASN A 5 5.211 11.983 -1.232 1.00 0.46 H new ATOM 0 HA ASN A 5 7.810 11.539 0.154 1.00 0.51 H new ATOM 0 HB2 ASN A 5 8.624 11.177 -2.391 1.00 0.51 H new ATOM 0 HB3 ASN A 5 8.081 9.829 -1.411 1.00 0.51 H new ATOM 0 HD21 ASN A 5 6.152 10.454 -4.813 1.00 0.48 H new ATOM 0 HD22 ASN A 5 7.813 10.922 -4.434 1.00 0.48 H new ATOM 90 N HIS A 6 6.993 14.125 -0.510 1.00 0.71 N ATOM 91 CA HIS A 6 7.277 15.555 -0.811 1.00 0.84 C ATOM 92 C HIS A 6 8.108 16.157 0.332 1.00 0.61 C ATOM 93 O HIS A 6 8.820 15.440 1.006 1.00 0.36 O ATOM 94 CB HIS A 6 5.944 16.309 -0.991 1.00 1.03 C ATOM 95 CG HIS A 6 4.823 15.620 -0.270 1.00 1.01 C ATOM 96 ND1 HIS A 6 4.194 16.065 0.739 1.00 1.00 N ATOM 97 CD2 HIS A 6 4.189 14.491 -0.629 1.00 1.04 C ATOM 98 CE1 HIS A 6 3.210 15.294 1.011 1.00 1.02 C ATOM 99 NE2 HIS A 6 3.145 14.286 0.176 1.00 1.04 N ATOM 0 H HIS A 6 6.288 13.961 0.209 1.00 0.71 H new ATOM 0 HA HIS A 6 7.849 15.644 -1.734 1.00 0.84 H new ATOM 0 HB2 HIS A 6 6.047 17.328 -0.617 1.00 1.03 H new ATOM 0 HB3 HIS A 6 5.706 16.382 -2.052 1.00 1.03 H new ATOM 0 HD2 HIS A 6 4.480 13.847 -1.446 1.00 1.04 H new ATOM 0 HE1 HIS A 6 2.520 15.454 1.826 1.00 1.02 H new ATOM 0 HE2 HIS A 6 2.462 13.529 0.148 1.00 1.04 H new ATOM 107 N GLN A 7 8.018 17.441 0.543 1.00 0.80 N ATOM 108 CA GLN A 7 8.815 18.046 1.641 1.00 0.62 C ATOM 109 C GLN A 7 8.486 19.528 1.821 1.00 0.24 C ATOM 110 O GLN A 7 8.358 20.267 0.865 1.00 0.44 O ATOM 111 CB GLN A 7 10.301 17.903 1.276 1.00 0.90 C ATOM 112 CG GLN A 7 11.120 18.985 1.990 1.00 1.64 C ATOM 113 CD GLN A 7 12.581 18.535 2.071 1.00 1.06 C ATOM 114 OE1 GLN A 7 12.849 17.330 2.495 1.00 2.10 O flip ATOM 115 NE2 GLN A 7 13.490 19.275 1.751 1.00 2.19 N flip ATOM 0 H GLN A 7 7.436 18.087 0.011 1.00 0.80 H new ATOM 0 HA GLN A 7 8.581 17.536 2.575 1.00 0.62 H new ATOM 0 HB2 GLN A 7 10.661 16.915 1.561 1.00 0.90 H new ATOM 0 HB3 GLN A 7 10.429 17.990 0.197 1.00 0.90 H new ATOM 0 HG2 GLN A 7 11.047 19.929 1.451 1.00 1.64 H new ATOM 0 HG3 GLN A 7 10.724 19.158 2.991 1.00 1.64 H new ATOM 0 HE21 GLN A 7 13.287 20.218 1.419 1.00 2.19 H new ATOM 0 HE22 GLN A 7 14.456 18.953 1.814 1.00 2.19 H new ATOM 124 N SER A 8 8.354 19.922 3.058 1.00 0.40 N ATOM 125 CA SER A 8 8.038 21.342 3.368 1.00 0.24 C ATOM 126 C SER A 8 6.811 21.848 2.599 1.00 0.49 C ATOM 127 O SER A 8 5.699 21.739 3.076 1.00 1.47 O ATOM 128 CB SER A 8 9.248 22.198 2.980 1.00 0.66 C ATOM 129 OG SER A 8 8.814 23.531 3.204 1.00 0.56 O ATOM 0 H SER A 8 8.453 19.315 3.872 1.00 0.40 H new ATOM 0 HA SER A 8 7.814 21.415 4.432 1.00 0.24 H new ATOM 0 HB2 SER A 8 10.120 21.955 3.588 1.00 0.66 H new ATOM 0 HB3 SER A 8 9.531 22.040 1.939 1.00 0.66 H new ATOM 0 HG SER A 8 9.538 24.153 2.980 1.00 0.56 H new ATOM 135 N SER A 9 7.035 22.397 1.427 1.00 1.07 N ATOM 136 CA SER A 9 5.881 22.914 0.634 1.00 1.27 C ATOM 137 C SER A 9 6.069 22.709 -0.872 1.00 1.31 C ATOM 138 O SER A 9 6.582 23.569 -1.560 1.00 1.28 O ATOM 139 CB SER A 9 5.755 24.418 0.904 1.00 1.73 C ATOM 140 OG SER A 9 4.619 24.812 0.148 1.00 2.01 O ATOM 0 H SER A 9 7.952 22.507 0.994 1.00 1.07 H new ATOM 0 HA SER A 9 4.989 22.365 0.936 1.00 1.27 H new ATOM 0 HB2 SER A 9 5.617 24.622 1.966 1.00 1.73 H new ATOM 0 HB3 SER A 9 6.649 24.956 0.589 1.00 1.73 H new ATOM 0 HG SER A 9 4.464 25.772 0.267 1.00 2.01 H new ATOM 146 N GLN A 10 5.643 21.573 -1.351 1.00 1.40 N ATOM 147 CA GLN A 10 5.773 21.274 -2.797 1.00 1.49 C ATOM 148 C GLN A 10 4.664 20.284 -3.202 1.00 1.36 C ATOM 149 O GLN A 10 4.214 19.510 -2.381 1.00 1.17 O ATOM 150 CB GLN A 10 7.163 20.648 -3.006 1.00 1.47 C ATOM 151 CG GLN A 10 7.331 19.436 -2.096 1.00 1.22 C ATOM 152 CD GLN A 10 7.410 18.184 -2.964 1.00 1.46 C ATOM 153 OE1 GLN A 10 6.376 17.864 -3.686 1.00 1.96 O flip ATOM 154 NE2 GLN A 10 8.409 17.494 -2.997 1.00 1.43 N flip ATOM 0 H GLN A 10 5.208 20.836 -0.795 1.00 1.40 H new ATOM 0 HA GLN A 10 5.672 22.171 -3.408 1.00 1.49 H new ATOM 0 HB2 GLN A 10 7.284 20.351 -4.048 1.00 1.47 H new ATOM 0 HB3 GLN A 10 7.938 21.384 -2.792 1.00 1.47 H new ATOM 0 HG2 GLN A 10 8.234 19.537 -1.494 1.00 1.22 H new ATOM 0 HG3 GLN A 10 6.493 19.364 -1.403 1.00 1.22 H new ATOM 0 HE21 GLN A 10 9.220 17.744 -2.431 1.00 1.43 H new ATOM 0 HE22 GLN A 10 8.437 16.665 -3.590 1.00 1.43 H new ATOM 163 N PRO A 11 4.235 20.316 -4.452 1.00 1.47 N ATOM 164 CA PRO A 11 3.174 19.407 -4.924 1.00 1.36 C ATOM 165 C PRO A 11 3.298 18.007 -4.318 1.00 0.99 C ATOM 166 O PRO A 11 4.229 17.279 -4.598 1.00 1.16 O ATOM 167 CB PRO A 11 3.362 19.378 -6.448 1.00 1.59 C ATOM 168 CG PRO A 11 4.251 20.597 -6.819 1.00 1.81 C ATOM 169 CD PRO A 11 4.781 21.198 -5.505 1.00 1.72 C ATOM 0 HA PRO A 11 2.182 19.748 -4.627 1.00 1.36 H new ATOM 0 HB2 PRO A 11 3.834 18.447 -6.761 1.00 1.59 H new ATOM 0 HB3 PRO A 11 2.399 19.434 -6.956 1.00 1.59 H new ATOM 0 HG2 PRO A 11 5.077 20.289 -7.460 1.00 1.81 H new ATOM 0 HG3 PRO A 11 3.675 21.337 -7.375 1.00 1.81 H new ATOM 0 HD2 PRO A 11 5.871 21.213 -5.486 1.00 1.72 H new ATOM 0 HD3 PRO A 11 4.446 22.227 -5.375 1.00 1.72 H new ATOM 177 N GLN A 12 2.328 17.663 -3.507 1.00 0.82 N ATOM 178 CA GLN A 12 2.334 16.327 -2.848 1.00 0.59 C ATOM 179 C GLN A 12 2.441 15.170 -3.841 1.00 0.60 C ATOM 180 O GLN A 12 1.619 15.003 -4.719 1.00 0.88 O ATOM 181 CB GLN A 12 1.048 16.190 -1.997 1.00 0.91 C ATOM 182 CG GLN A 12 -0.073 15.479 -2.771 1.00 1.16 C ATOM 183 CD GLN A 12 -1.379 15.601 -1.981 1.00 1.57 C ATOM 184 OE1 GLN A 12 -1.329 15.742 -0.684 1.00 3.34 O flip ATOM 185 NE2 GLN A 12 -2.457 15.562 -2.539 1.00 0.83 N flip ATOM 0 H GLN A 12 1.531 18.255 -3.274 1.00 0.82 H new ATOM 0 HA GLN A 12 3.222 16.267 -2.218 1.00 0.59 H new ATOM 0 HB2 GLN A 12 1.272 15.633 -1.087 1.00 0.91 H new ATOM 0 HB3 GLN A 12 0.708 17.179 -1.690 1.00 0.91 H new ATOM 0 HG2 GLN A 12 -0.188 15.923 -3.760 1.00 1.16 H new ATOM 0 HG3 GLN A 12 0.180 14.429 -2.921 1.00 1.16 H new ATOM 0 HE21 GLN A 12 -2.503 15.452 -3.552 1.00 0.83 H new ATOM 0 HE22 GLN A 12 -3.316 15.639 -1.995 1.00 0.83 H new ATOM 194 N THR A 13 3.490 14.410 -3.679 1.00 0.39 N ATOM 195 CA THR A 13 3.722 13.245 -4.569 1.00 0.49 C ATOM 196 C THR A 13 3.573 11.982 -3.730 1.00 0.32 C ATOM 197 O THR A 13 4.026 11.947 -2.606 1.00 0.25 O ATOM 198 CB THR A 13 5.149 13.322 -5.116 1.00 0.66 C ATOM 199 OG1 THR A 13 5.825 14.242 -4.277 1.00 0.33 O ATOM 200 CG2 THR A 13 5.172 13.975 -6.502 1.00 1.02 C ATOM 0 H THR A 13 4.200 14.551 -2.961 1.00 0.39 H new ATOM 0 HA THR A 13 3.013 13.238 -5.397 1.00 0.49 H new ATOM 0 HB THR A 13 5.579 12.321 -5.160 1.00 0.66 H new ATOM 0 HG1 THR A 13 6.754 14.336 -4.576 1.00 0.33 H new ATOM 0 HG21 THR A 13 6.198 14.017 -6.867 1.00 1.02 H new ATOM 0 HG22 THR A 13 4.565 13.388 -7.191 1.00 1.02 H new ATOM 0 HG23 THR A 13 4.769 14.986 -6.435 1.00 1.02 H new ATOM 208 N THR A 14 2.949 10.971 -4.275 1.00 0.47 N ATOM 209 CA THR A 14 2.778 9.720 -3.483 1.00 0.32 C ATOM 210 C THR A 14 3.498 8.536 -4.081 1.00 0.36 C ATOM 211 O THR A 14 3.842 8.510 -5.246 1.00 0.57 O ATOM 212 CB THR A 14 1.290 9.402 -3.414 1.00 0.35 C ATOM 213 OG1 THR A 14 0.901 9.096 -4.741 1.00 0.80 O ATOM 214 CG2 THR A 14 0.529 10.666 -3.062 1.00 0.83 C ATOM 0 H THR A 14 2.557 10.956 -5.217 1.00 0.47 H new ATOM 0 HA THR A 14 3.209 9.892 -2.497 1.00 0.32 H new ATOM 0 HB THR A 14 1.097 8.608 -2.693 1.00 0.35 H new ATOM 0 HG1 THR A 14 -0.055 8.879 -4.760 1.00 0.80 H new ATOM 0 HG21 THR A 14 -0.537 10.446 -3.011 1.00 0.83 H new ATOM 0 HG22 THR A 14 0.870 11.039 -2.096 1.00 0.83 H new ATOM 0 HG23 THR A 14 0.707 11.423 -3.826 1.00 0.83 H new ATOM 222 N LYS A 15 3.707 7.575 -3.240 1.00 0.66 N ATOM 223 CA LYS A 15 4.400 6.346 -3.678 1.00 0.80 C ATOM 224 C LYS A 15 3.775 5.132 -3.007 1.00 0.88 C ATOM 225 O LYS A 15 3.737 5.043 -1.796 1.00 0.87 O ATOM 226 CB LYS A 15 5.868 6.445 -3.248 1.00 0.93 C ATOM 227 CG LYS A 15 6.764 6.009 -4.409 1.00 1.43 C ATOM 228 CD LYS A 15 8.181 5.765 -3.883 1.00 1.93 C ATOM 229 CE LYS A 15 9.194 6.356 -4.865 1.00 1.15 C ATOM 230 NZ LYS A 15 9.020 5.763 -6.221 1.00 2.71 N ATOM 0 H LYS A 15 3.425 7.588 -2.260 1.00 0.66 H new ATOM 0 HA LYS A 15 4.317 6.241 -4.760 1.00 0.80 H new ATOM 0 HB2 LYS A 15 6.105 7.468 -2.954 1.00 0.93 H new ATOM 0 HB3 LYS A 15 6.048 5.814 -2.378 1.00 0.93 H new ATOM 0 HG2 LYS A 15 6.371 5.101 -4.867 1.00 1.43 H new ATOM 0 HG3 LYS A 15 6.777 6.776 -5.183 1.00 1.43 H new ATOM 0 HD2 LYS A 15 8.300 6.222 -2.901 1.00 1.93 H new ATOM 0 HD3 LYS A 15 8.357 4.696 -3.761 1.00 1.93 H new ATOM 0 HE2 LYS A 15 9.069 7.438 -4.917 1.00 1.15 H new ATOM 0 HE3 LYS A 15 10.207 6.168 -4.508 1.00 1.15 H new ATOM 0 HZ1 LYS A 15 9.884 5.916 -6.780 1.00 2.71 H new ATOM 0 HZ2 LYS A 15 8.840 4.742 -6.133 1.00 2.71 H new ATOM 0 HZ3 LYS A 15 8.214 6.217 -6.697 1.00 2.71 H new ATOM 244 N THR A 16 3.298 4.215 -3.799 1.00 0.96 N ATOM 245 CA THR A 16 2.677 3.006 -3.205 1.00 1.10 C ATOM 246 C THR A 16 3.755 2.100 -2.632 1.00 1.33 C ATOM 247 O THR A 16 3.593 0.902 -2.525 1.00 2.95 O ATOM 248 CB THR A 16 1.934 2.265 -4.303 1.00 1.19 C ATOM 249 OG1 THR A 16 1.534 1.032 -3.731 1.00 1.63 O ATOM 250 CG2 THR A 16 2.901 1.887 -5.417 1.00 1.42 C ATOM 0 H THR A 16 3.311 4.250 -4.818 1.00 0.96 H new ATOM 0 HA THR A 16 1.994 3.294 -2.406 1.00 1.10 H new ATOM 0 HB THR A 16 1.117 2.877 -4.686 1.00 1.19 H new ATOM 0 HG1 THR A 16 2.323 0.470 -3.581 1.00 1.63 H new ATOM 0 HG21 THR A 16 2.362 1.356 -6.202 1.00 1.42 H new ATOM 0 HG22 THR A 16 3.349 2.790 -5.832 1.00 1.42 H new ATOM 0 HG23 THR A 16 3.685 1.244 -5.016 1.00 1.42 H new ATOM 258 N CYS A 17 4.830 2.729 -2.274 1.00 0.75 N ATOM 259 CA CYS A 17 5.992 2.007 -1.692 1.00 0.79 C ATOM 260 C CYS A 17 6.478 0.866 -2.590 1.00 0.83 C ATOM 261 O CYS A 17 5.709 0.247 -3.299 1.00 1.07 O ATOM 262 CB CYS A 17 5.582 1.450 -0.326 1.00 0.78 C ATOM 263 SG CYS A 17 5.540 2.627 1.051 1.00 0.81 S ATOM 0 H CYS A 17 4.958 3.737 -2.361 1.00 0.75 H new ATOM 0 HA CYS A 17 6.819 2.711 -1.595 1.00 0.79 H new ATOM 0 HB2 CYS A 17 4.592 1.004 -0.423 1.00 0.78 H new ATOM 0 HB3 CYS A 17 6.270 0.646 -0.066 1.00 0.78 H new ATOM 268 N SER A 18 7.762 0.627 -2.541 1.00 0.63 N ATOM 269 CA SER A 18 8.356 -0.462 -3.374 1.00 0.65 C ATOM 270 C SER A 18 8.350 -1.792 -2.604 1.00 0.69 C ATOM 271 O SER A 18 8.056 -1.814 -1.425 1.00 0.75 O ATOM 272 CB SER A 18 9.806 -0.056 -3.673 1.00 0.61 C ATOM 273 OG SER A 18 9.873 -0.012 -5.092 1.00 2.99 O ATOM 0 H SER A 18 8.426 1.139 -1.960 1.00 0.63 H new ATOM 0 HA SER A 18 7.780 -0.598 -4.290 1.00 0.65 H new ATOM 0 HB2 SER A 18 10.047 0.912 -3.233 1.00 0.61 H new ATOM 0 HB3 SER A 18 10.513 -0.777 -3.264 1.00 0.61 H new ATOM 0 HG SER A 18 10.777 0.245 -5.369 1.00 2.99 H new ATOM 279 N PRO A 19 8.665 -2.888 -3.276 1.00 0.68 N ATOM 280 CA PRO A 19 8.684 -4.198 -2.611 1.00 0.70 C ATOM 281 C PRO A 19 9.683 -4.193 -1.460 1.00 0.76 C ATOM 282 O PRO A 19 10.695 -3.523 -1.520 1.00 0.88 O ATOM 283 CB PRO A 19 9.135 -5.191 -3.693 1.00 0.78 C ATOM 284 CG PRO A 19 9.318 -4.399 -5.011 1.00 0.69 C ATOM 285 CD PRO A 19 9.023 -2.919 -4.713 1.00 0.64 C ATOM 0 HA PRO A 19 7.711 -4.456 -2.193 1.00 0.70 H new ATOM 0 HB2 PRO A 19 10.069 -5.674 -3.404 1.00 0.78 H new ATOM 0 HB3 PRO A 19 8.394 -5.980 -3.821 1.00 0.78 H new ATOM 0 HG2 PRO A 19 10.333 -4.518 -5.391 1.00 0.69 H new ATOM 0 HG3 PRO A 19 8.644 -4.776 -5.780 1.00 0.69 H new ATOM 0 HD2 PRO A 19 9.892 -2.293 -4.918 1.00 0.64 H new ATOM 0 HD3 PRO A 19 8.207 -2.545 -5.332 1.00 0.64 H new ATOM 293 N GLY A 20 9.387 -4.938 -0.436 1.00 0.71 N ATOM 294 CA GLY A 20 10.316 -4.976 0.723 1.00 0.77 C ATOM 295 C GLY A 20 9.907 -3.899 1.726 1.00 0.67 C ATOM 296 O GLY A 20 9.947 -4.108 2.922 1.00 0.72 O ATOM 0 H GLY A 20 8.551 -5.517 -0.351 1.00 0.71 H new ATOM 0 HA2 GLY A 20 10.289 -5.958 1.194 1.00 0.77 H new ATOM 0 HA3 GLY A 20 11.340 -4.810 0.390 1.00 0.77 H new ATOM 300 N GLU A 21 9.514 -2.765 1.206 1.00 0.63 N ATOM 301 CA GLU A 21 9.094 -1.657 2.096 1.00 0.55 C ATOM 302 C GLU A 21 7.690 -1.928 2.634 1.00 0.50 C ATOM 303 O GLU A 21 6.820 -2.359 1.902 1.00 1.00 O ATOM 304 CB GLU A 21 9.074 -0.366 1.267 1.00 0.59 C ATOM 305 CG GLU A 21 9.955 0.687 1.939 1.00 0.61 C ATOM 306 CD GLU A 21 11.419 0.248 1.860 1.00 0.86 C ATOM 307 OE1 GLU A 21 11.697 -0.554 0.984 1.00 2.05 O ATOM 308 OE2 GLU A 21 12.179 0.741 2.678 1.00 1.24 O ATOM 0 H GLU A 21 9.468 -2.565 0.207 1.00 0.63 H new ATOM 0 HA GLU A 21 9.784 -1.568 2.935 1.00 0.55 H new ATOM 0 HB2 GLU A 21 9.433 -0.565 0.257 1.00 0.59 H new ATOM 0 HB3 GLU A 21 8.053 0.004 1.176 1.00 0.59 H new ATOM 0 HG2 GLU A 21 9.826 1.652 1.449 1.00 0.61 H new ATOM 0 HG3 GLU A 21 9.658 0.816 2.980 1.00 0.61 H new ATOM 315 N SER A 22 7.494 -1.678 3.900 1.00 0.23 N ATOM 316 CA SER A 22 6.150 -1.920 4.490 1.00 0.08 C ATOM 317 C SER A 22 5.780 -0.833 5.490 1.00 0.10 C ATOM 318 O SER A 22 5.009 -1.068 6.399 1.00 0.25 O ATOM 319 CB SER A 22 6.184 -3.263 5.227 1.00 0.25 C ATOM 320 OG SER A 22 7.317 -3.161 6.079 1.00 1.17 O ATOM 0 H SER A 22 8.199 -1.320 4.544 1.00 0.23 H new ATOM 0 HA SER A 22 5.412 -1.920 3.688 1.00 0.08 H new ATOM 0 HB2 SER A 22 5.270 -3.428 5.797 1.00 0.25 H new ATOM 0 HB3 SER A 22 6.281 -4.097 4.532 1.00 0.25 H new ATOM 0 HG SER A 22 7.413 -3.988 6.596 1.00 1.17 H new ATOM 326 N SER A 23 6.330 0.336 5.316 1.00 0.27 N ATOM 327 CA SER A 23 5.995 1.421 6.272 1.00 0.29 C ATOM 328 C SER A 23 6.271 2.799 5.689 1.00 0.35 C ATOM 329 O SER A 23 6.845 2.935 4.627 1.00 0.64 O ATOM 330 CB SER A 23 6.859 1.244 7.526 1.00 0.31 C ATOM 331 OG SER A 23 6.870 2.524 8.138 1.00 0.45 O ATOM 0 H SER A 23 6.982 0.582 4.571 1.00 0.27 H new ATOM 0 HA SER A 23 4.931 1.356 6.501 1.00 0.29 H new ATOM 0 HB2 SER A 23 6.440 0.490 8.192 1.00 0.31 H new ATOM 0 HB3 SER A 23 7.867 0.919 7.270 1.00 0.31 H new ATOM 0 HG SER A 23 7.408 2.491 8.957 1.00 0.45 H new ATOM 337 N CYS A 24 5.840 3.788 6.417 1.00 0.16 N ATOM 338 CA CYS A 24 6.038 5.191 5.981 1.00 0.15 C ATOM 339 C CYS A 24 6.800 5.954 7.060 1.00 0.20 C ATOM 340 O CYS A 24 6.587 5.719 8.234 1.00 0.48 O ATOM 341 CB CYS A 24 4.659 5.837 5.810 1.00 0.18 C ATOM 342 SG CYS A 24 3.572 5.179 4.525 1.00 0.65 S ATOM 0 H CYS A 24 5.353 3.680 7.307 1.00 0.16 H new ATOM 0 HA CYS A 24 6.599 5.217 5.047 1.00 0.15 H new ATOM 0 HB2 CYS A 24 4.134 5.763 6.762 1.00 0.18 H new ATOM 0 HB3 CYS A 24 4.809 6.898 5.610 1.00 0.18 H new ATOM 347 N TYR A 25 7.667 6.844 6.651 1.00 0.17 N ATOM 348 CA TYR A 25 8.445 7.621 7.658 1.00 0.13 C ATOM 349 C TYR A 25 8.271 9.116 7.478 1.00 0.11 C ATOM 350 O TYR A 25 8.155 9.607 6.367 1.00 0.20 O ATOM 351 CB TYR A 25 9.928 7.288 7.495 1.00 0.24 C ATOM 352 CG TYR A 25 10.500 8.037 6.284 1.00 0.28 C ATOM 353 CD1 TYR A 25 10.915 9.349 6.401 1.00 0.40 C ATOM 354 CD2 TYR A 25 10.635 7.402 5.065 1.00 0.23 C ATOM 355 CE1 TYR A 25 11.453 10.015 5.316 1.00 0.51 C ATOM 356 CE2 TYR A 25 11.173 8.066 3.981 1.00 0.34 C ATOM 357 CZ TYR A 25 11.588 9.377 4.098 1.00 0.48 C ATOM 358 OH TYR A 25 12.140 10.035 3.016 1.00 0.59 O ATOM 0 H TYR A 25 7.868 7.064 5.675 1.00 0.17 H new ATOM 0 HA TYR A 25 8.078 7.349 8.648 1.00 0.13 H new ATOM 0 HB2 TYR A 25 10.474 7.566 8.397 1.00 0.24 H new ATOM 0 HB3 TYR A 25 10.056 6.214 7.363 1.00 0.24 H new ATOM 0 HD1 TYR A 25 10.818 9.859 7.348 1.00 0.40 H new ATOM 0 HD2 TYR A 25 10.316 6.376 4.959 1.00 0.23 H new ATOM 0 HE1 TYR A 25 11.770 11.042 5.421 1.00 0.51 H new ATOM 0 HE2 TYR A 25 11.270 7.556 3.034 1.00 0.34 H new ATOM 0 HH TYR A 25 11.443 10.211 2.350 1.00 0.59 H new ATOM 368 N HIS A 26 8.259 9.806 8.591 1.00 0.10 N ATOM 369 CA HIS A 26 8.100 11.277 8.546 1.00 0.14 C ATOM 370 C HIS A 26 9.205 11.943 9.350 1.00 0.21 C ATOM 371 O HIS A 26 9.129 12.049 10.558 1.00 0.50 O ATOM 372 CB HIS A 26 6.758 11.676 9.171 1.00 0.25 C ATOM 373 CG HIS A 26 6.633 13.202 9.102 1.00 0.36 C ATOM 374 ND1 HIS A 26 5.860 13.921 9.811 1.00 0.57 N ATOM 375 CD2 HIS A 26 7.319 14.099 8.310 1.00 0.26 C ATOM 376 CE1 HIS A 26 6.016 15.162 9.524 1.00 0.60 C ATOM 377 NE2 HIS A 26 6.922 15.348 8.585 1.00 0.41 N ATOM 0 H HIS A 26 8.353 9.407 9.525 1.00 0.10 H new ATOM 0 HA HIS A 26 8.144 11.595 7.504 1.00 0.14 H new ATOM 0 HB2 HIS A 26 5.934 11.203 8.637 1.00 0.25 H new ATOM 0 HB3 HIS A 26 6.704 11.336 10.205 1.00 0.25 H new ATOM 0 HD1 HIS A 26 5.208 13.562 10.509 1.00 0.57 H new ATOM 0 HD2 HIS A 26 8.066 13.833 7.577 1.00 0.26 H new ATOM 0 HE1 HIS A 26 5.467 15.963 9.998 1.00 0.60 H new ATOM 385 N LYS A 27 10.207 12.377 8.660 1.00 0.12 N ATOM 386 CA LYS A 27 11.342 13.043 9.339 1.00 0.09 C ATOM 387 C LYS A 27 11.040 14.526 9.518 1.00 0.23 C ATOM 388 O LYS A 27 10.644 15.187 8.581 1.00 0.79 O ATOM 389 CB LYS A 27 12.556 12.885 8.417 1.00 0.20 C ATOM 390 CG LYS A 27 13.855 12.738 9.220 1.00 0.18 C ATOM 391 CD LYS A 27 14.956 12.206 8.290 1.00 0.31 C ATOM 392 CE LYS A 27 16.248 12.999 8.505 1.00 0.67 C ATOM 393 NZ LYS A 27 17.409 12.264 7.931 1.00 0.56 N ATOM 0 H LYS A 27 10.292 12.300 7.647 1.00 0.12 H new ATOM 0 HA LYS A 27 11.522 12.605 10.321 1.00 0.09 H new ATOM 0 HB2 LYS A 27 12.420 12.011 7.780 1.00 0.20 H new ATOM 0 HB3 LYS A 27 12.630 13.751 7.759 1.00 0.20 H new ATOM 0 HG2 LYS A 27 14.149 13.699 9.641 1.00 0.18 H new ATOM 0 HG3 LYS A 27 13.706 12.056 10.057 1.00 0.18 H new ATOM 0 HD2 LYS A 27 15.131 11.148 8.487 1.00 0.31 H new ATOM 0 HD3 LYS A 27 14.637 12.288 7.251 1.00 0.31 H new ATOM 0 HE2 LYS A 27 16.163 13.980 8.037 1.00 0.67 H new ATOM 0 HE3 LYS A 27 16.406 13.167 9.570 1.00 0.67 H new ATOM 0 HZ1 LYS A 27 18.235 12.381 8.552 1.00 0.56 H new ATOM 0 HZ2 LYS A 27 17.176 11.254 7.852 1.00 0.56 H new ATOM 0 HZ3 LYS A 27 17.628 12.643 6.988 1.00 0.56 H new ATOM 407 N GLN A 28 11.215 15.021 10.715 1.00 0.27 N ATOM 408 CA GLN A 28 10.940 16.452 10.949 1.00 0.21 C ATOM 409 C GLN A 28 11.941 17.060 11.925 1.00 0.19 C ATOM 410 O GLN A 28 12.248 16.484 12.951 1.00 0.19 O ATOM 411 CB GLN A 28 9.542 16.573 11.553 1.00 0.30 C ATOM 412 CG GLN A 28 9.180 18.051 11.642 1.00 0.30 C ATOM 413 CD GLN A 28 8.844 18.407 13.091 1.00 1.72 C ATOM 414 OE1 GLN A 28 9.495 17.968 14.017 1.00 3.58 O ATOM 415 NE2 GLN A 28 7.839 19.204 13.330 1.00 1.61 N ATOM 0 H GLN A 28 11.534 14.495 11.529 1.00 0.27 H new ATOM 0 HA GLN A 28 11.018 16.984 10.001 1.00 0.21 H new ATOM 0 HB2 GLN A 28 8.816 16.042 10.937 1.00 0.30 H new ATOM 0 HB3 GLN A 28 9.516 16.116 12.542 1.00 0.30 H new ATOM 0 HG2 GLN A 28 10.011 18.662 11.290 1.00 0.30 H new ATOM 0 HG3 GLN A 28 8.329 18.268 10.996 1.00 0.30 H new ATOM 0 HE21 GLN A 28 7.288 19.576 12.556 1.00 1.61 H new ATOM 0 HE22 GLN A 28 7.604 19.455 14.290 1.00 1.61 H new ATOM 424 N TRP A 29 12.417 18.228 11.584 1.00 0.18 N ATOM 425 CA TRP A 29 13.400 18.910 12.461 1.00 0.18 C ATOM 426 C TRP A 29 13.633 20.342 11.985 1.00 0.26 C ATOM 427 O TRP A 29 13.587 20.620 10.808 1.00 0.46 O ATOM 428 CB TRP A 29 14.700 18.106 12.445 1.00 0.16 C ATOM 429 CG TRP A 29 15.537 18.401 11.198 1.00 0.16 C ATOM 430 CD1 TRP A 29 16.501 19.314 11.167 1.00 0.19 C ATOM 431 CD2 TRP A 29 15.522 17.722 10.045 1.00 0.17 C ATOM 432 NE1 TRP A 29 17.071 19.157 9.984 1.00 0.20 N ATOM 433 CE2 TRP A 29 16.531 18.192 9.222 1.00 0.20 C ATOM 434 CE3 TRP A 29 14.703 16.709 9.591 1.00 0.20 C ATOM 435 CZ2 TRP A 29 16.724 17.660 7.975 1.00 0.24 C ATOM 436 CZ3 TRP A 29 14.899 16.176 8.334 1.00 0.27 C ATOM 437 CH2 TRP A 29 15.910 16.656 7.525 1.00 0.29 C ATOM 0 H TRP A 29 12.165 18.735 10.736 1.00 0.18 H new ATOM 0 HA TRP A 29 13.020 18.963 13.481 1.00 0.18 H new ATOM 0 HB2 TRP A 29 15.282 18.339 13.337 1.00 0.16 H new ATOM 0 HB3 TRP A 29 14.469 17.041 12.484 1.00 0.16 H new ATOM 0 HD1 TRP A 29 16.761 20.026 11.936 1.00 0.19 H new ATOM 0 HE1 TRP A 29 17.860 19.725 9.674 1.00 0.20 H new ATOM 0 HE3 TRP A 29 13.909 16.334 10.219 1.00 0.20 H new ATOM 0 HZ2 TRP A 29 17.519 18.033 7.346 1.00 0.24 H new ATOM 0 HZ3 TRP A 29 14.259 15.380 7.981 1.00 0.27 H new ATOM 0 HH2 TRP A 29 16.058 16.240 6.539 1.00 0.29 H new ATOM 448 N SER A 30 13.868 21.227 12.917 1.00 0.32 N ATOM 449 CA SER A 30 14.101 22.646 12.535 1.00 0.36 C ATOM 450 C SER A 30 15.558 22.922 12.176 1.00 0.26 C ATOM 451 O SER A 30 16.456 22.225 12.600 1.00 0.11 O ATOM 452 CB SER A 30 13.710 23.532 13.724 1.00 0.48 C ATOM 453 OG SER A 30 13.869 24.857 13.238 1.00 0.51 O ATOM 0 H SER A 30 13.908 21.029 13.917 1.00 0.32 H new ATOM 0 HA SER A 30 13.499 22.862 11.652 1.00 0.36 H new ATOM 0 HB2 SER A 30 12.684 23.344 14.040 1.00 0.48 H new ATOM 0 HB3 SER A 30 14.349 23.345 14.587 1.00 0.48 H new ATOM 0 HG SER A 30 13.635 25.495 13.944 1.00 0.51 H new ATOM 459 N ASP A 31 15.750 23.952 11.397 1.00 0.54 N ATOM 460 CA ASP A 31 17.130 24.320 10.976 1.00 0.61 C ATOM 461 C ASP A 31 17.176 25.781 10.528 1.00 0.72 C ATOM 462 O ASP A 31 16.248 26.527 10.762 1.00 1.15 O ATOM 463 CB ASP A 31 17.526 23.420 9.800 1.00 0.56 C ATOM 464 CG ASP A 31 18.769 22.610 10.178 1.00 0.95 C ATOM 465 OD1 ASP A 31 18.569 21.546 10.743 1.00 2.67 O ATOM 466 OD2 ASP A 31 19.845 23.099 9.879 1.00 1.60 O ATOM 0 H ASP A 31 15.010 24.554 11.035 1.00 0.54 H new ATOM 0 HA ASP A 31 17.817 24.189 11.812 1.00 0.61 H new ATOM 0 HB2 ASP A 31 16.704 22.750 9.547 1.00 0.56 H new ATOM 0 HB3 ASP A 31 17.727 24.025 8.916 1.00 0.56 H new ATOM 471 N PHE A 32 18.254 26.169 9.897 1.00 0.77 N ATOM 472 CA PHE A 32 18.353 27.578 9.436 1.00 0.82 C ATOM 473 C PHE A 32 17.195 27.938 8.510 1.00 0.83 C ATOM 474 O PHE A 32 16.711 29.053 8.520 1.00 1.36 O ATOM 475 CB PHE A 32 19.663 27.743 8.661 1.00 0.94 C ATOM 476 CG PHE A 32 20.116 26.389 8.111 1.00 1.28 C ATOM 477 CD1 PHE A 32 19.529 25.853 6.978 1.00 0.86 C ATOM 478 CD2 PHE A 32 21.136 25.693 8.732 1.00 3.62 C ATOM 479 CE1 PHE A 32 19.958 24.643 6.474 1.00 2.07 C ATOM 480 CE2 PHE A 32 21.564 24.483 8.228 1.00 5.23 C ATOM 481 CZ PHE A 32 20.975 23.956 7.100 1.00 4.41 C ATOM 0 H PHE A 32 19.058 25.578 9.685 1.00 0.77 H new ATOM 0 HA PHE A 32 18.320 28.233 10.306 1.00 0.82 H new ATOM 0 HB2 PHE A 32 19.525 28.450 7.843 1.00 0.94 H new ATOM 0 HB3 PHE A 32 20.432 28.156 9.313 1.00 0.94 H new ATOM 0 HD1 PHE A 32 18.729 26.386 6.485 1.00 0.86 H new ATOM 0 HD2 PHE A 32 21.601 26.100 9.618 1.00 3.62 H new ATOM 0 HE1 PHE A 32 19.496 24.234 5.588 1.00 2.07 H new ATOM 0 HE2 PHE A 32 22.363 23.947 8.719 1.00 5.23 H new ATOM 0 HZ PHE A 32 21.309 23.007 6.707 1.00 4.41 H new ATOM 491 N ARG A 33 16.772 26.986 7.727 1.00 0.37 N ATOM 492 CA ARG A 33 15.648 27.253 6.792 1.00 0.38 C ATOM 493 C ARG A 33 14.309 27.248 7.523 1.00 0.44 C ATOM 494 O ARG A 33 13.390 27.941 7.133 1.00 0.60 O ATOM 495 CB ARG A 33 15.636 26.146 5.731 1.00 0.24 C ATOM 496 CG ARG A 33 16.258 26.686 4.440 1.00 0.30 C ATOM 497 CD ARG A 33 16.319 25.570 3.391 1.00 0.21 C ATOM 498 NE ARG A 33 15.533 24.401 3.874 1.00 1.80 N ATOM 499 CZ ARG A 33 14.637 23.868 3.092 1.00 1.85 C ATOM 500 NH1 ARG A 33 15.012 23.393 1.936 1.00 1.58 N ATOM 501 NH2 ARG A 33 13.394 23.827 3.491 1.00 3.81 N ATOM 0 H ARG A 33 17.154 26.041 7.695 1.00 0.37 H new ATOM 0 HA ARG A 33 15.788 28.235 6.340 1.00 0.38 H new ATOM 0 HB2 ARG A 33 16.195 25.280 6.085 1.00 0.24 H new ATOM 0 HB3 ARG A 33 14.615 25.813 5.546 1.00 0.24 H new ATOM 0 HG2 ARG A 33 15.669 27.522 4.063 1.00 0.30 H new ATOM 0 HG3 ARG A 33 17.260 27.067 4.639 1.00 0.30 H new ATOM 0 HD2 ARG A 33 15.919 25.925 2.441 1.00 0.21 H new ATOM 0 HD3 ARG A 33 17.354 25.279 3.212 1.00 0.21 H new ATOM 0 HE ARG A 33 15.694 24.021 4.807 1.00 1.80 H new ATOM 0 HH11 ARG A 33 15.992 23.443 1.658 1.00 1.58 H new ATOM 0 HH12 ARG A 33 14.325 22.972 1.310 1.00 1.58 H new ATOM 0 HH21 ARG A 33 13.138 24.208 4.402 1.00 3.81 H new ATOM 0 HH22 ARG A 33 12.679 23.414 2.892 1.00 3.81 H new ATOM 515 N GLY A 34 14.228 26.468 8.568 1.00 0.40 N ATOM 516 CA GLY A 34 12.955 26.398 9.346 1.00 0.62 C ATOM 517 C GLY A 34 12.520 24.942 9.510 1.00 0.67 C ATOM 518 O GLY A 34 13.290 24.032 9.274 1.00 1.71 O ATOM 0 H GLY A 34 14.984 25.878 8.916 1.00 0.40 H new ATOM 0 HA2 GLY A 34 13.092 26.857 10.325 1.00 0.62 H new ATOM 0 HA3 GLY A 34 12.176 26.963 8.835 1.00 0.62 H new ATOM 522 N THR A 35 11.291 24.746 9.902 1.00 1.13 N ATOM 523 CA THR A 35 10.804 23.357 10.081 1.00 0.96 C ATOM 524 C THR A 35 11.091 22.512 8.846 1.00 0.79 C ATOM 525 O THR A 35 10.312 22.485 7.913 1.00 0.93 O ATOM 526 CB THR A 35 9.292 23.393 10.311 1.00 1.05 C ATOM 527 OG1 THR A 35 9.103 24.235 11.435 1.00 1.36 O ATOM 528 CG2 THR A 35 8.780 22.020 10.767 1.00 0.92 C ATOM 0 H THR A 35 10.613 25.481 10.103 1.00 1.13 H new ATOM 0 HA THR A 35 11.319 22.914 10.934 1.00 0.96 H new ATOM 0 HB THR A 35 8.786 23.708 9.398 1.00 1.05 H new ATOM 0 HG1 THR A 35 8.146 24.302 11.636 1.00 1.36 H new ATOM 0 HG21 THR A 35 7.703 22.068 10.925 1.00 0.92 H new ATOM 0 HG22 THR A 35 9.002 21.276 10.002 1.00 0.92 H new ATOM 0 HG23 THR A 35 9.271 21.740 11.699 1.00 0.92 H new ATOM 536 N ILE A 36 12.202 21.834 8.867 1.00 0.54 N ATOM 537 CA ILE A 36 12.556 20.985 7.704 1.00 0.45 C ATOM 538 C ILE A 36 11.866 19.630 7.839 1.00 0.30 C ATOM 539 O ILE A 36 11.888 19.031 8.897 1.00 0.26 O ATOM 540 CB ILE A 36 14.074 20.797 7.685 1.00 0.45 C ATOM 541 CG1 ILE A 36 14.690 21.860 6.774 1.00 0.61 C ATOM 542 CG2 ILE A 36 14.409 19.402 7.130 1.00 0.39 C ATOM 543 CD1 ILE A 36 16.215 21.781 6.831 1.00 0.52 C ATOM 0 H ILE A 36 12.874 21.832 9.634 1.00 0.54 H new ATOM 0 HA ILE A 36 12.231 21.457 6.777 1.00 0.45 H new ATOM 0 HB ILE A 36 14.472 20.892 8.695 1.00 0.45 H new ATOM 0 HG12 ILE A 36 14.349 21.714 5.749 1.00 0.61 H new ATOM 0 HG13 ILE A 36 14.358 22.851 7.082 1.00 0.61 H new ATOM 0 HG21 ILE A 36 15.490 19.266 7.116 1.00 0.39 H new ATOM 0 HG22 ILE A 36 13.956 18.640 7.764 1.00 0.39 H new ATOM 0 HG23 ILE A 36 14.018 19.310 6.117 1.00 0.39 H new ATOM 0 HD11 ILE A 36 16.643 22.542 6.179 1.00 0.52 H new ATOM 0 HD12 ILE A 36 16.550 21.950 7.854 1.00 0.52 H new ATOM 0 HD13 ILE A 36 16.541 20.795 6.500 1.00 0.52 H new ATOM 555 N ILE A 37 11.267 19.174 6.765 1.00 0.33 N ATOM 556 CA ILE A 37 10.570 17.858 6.817 1.00 0.37 C ATOM 557 C ILE A 37 10.928 16.968 5.632 1.00 0.50 C ATOM 558 O ILE A 37 10.917 17.393 4.496 1.00 1.11 O ATOM 559 CB ILE A 37 9.053 18.091 6.780 1.00 0.37 C ATOM 560 CG1 ILE A 37 8.543 18.498 8.163 1.00 0.35 C ATOM 561 CG2 ILE A 37 8.366 16.768 6.377 1.00 0.54 C ATOM 562 CD1 ILE A 37 7.397 19.500 7.990 1.00 0.35 C ATOM 0 H ILE A 37 11.232 19.653 5.865 1.00 0.33 H new ATOM 0 HA ILE A 37 10.884 17.362 7.736 1.00 0.37 H new ATOM 0 HB ILE A 37 8.829 18.884 6.067 1.00 0.37 H new ATOM 0 HG12 ILE A 37 8.199 17.621 8.712 1.00 0.35 H new ATOM 0 HG13 ILE A 37 9.349 18.943 8.747 1.00 0.35 H new ATOM 0 HG21 ILE A 37 7.286 16.914 6.345 1.00 0.54 H new ATOM 0 HG22 ILE A 37 8.720 16.459 5.393 1.00 0.54 H new ATOM 0 HG23 ILE A 37 8.607 15.996 7.108 1.00 0.54 H new ATOM 0 HD11 ILE A 37 7.024 19.799 8.970 1.00 0.35 H new ATOM 0 HD12 ILE A 37 7.759 20.379 7.456 1.00 0.35 H new ATOM 0 HD13 ILE A 37 6.591 19.037 7.421 1.00 0.35 H new ATOM 574 N GLU A 38 11.233 15.742 5.944 1.00 0.16 N ATOM 575 CA GLU A 38 11.596 14.759 4.892 1.00 0.12 C ATOM 576 C GLU A 38 10.662 13.566 5.074 1.00 0.28 C ATOM 577 O GLU A 38 10.534 13.060 6.168 1.00 0.91 O ATOM 578 CB GLU A 38 13.058 14.334 5.098 1.00 0.15 C ATOM 579 CG GLU A 38 13.914 14.814 3.925 1.00 0.39 C ATOM 580 CD GLU A 38 15.276 14.118 3.982 1.00 2.45 C ATOM 581 OE1 GLU A 38 15.564 13.580 5.038 1.00 3.43 O ATOM 582 OE2 GLU A 38 15.950 14.161 2.967 1.00 3.33 O ATOM 0 H GLU A 38 11.246 15.376 6.896 1.00 0.16 H new ATOM 0 HA GLU A 38 11.497 15.173 3.888 1.00 0.12 H new ATOM 0 HB2 GLU A 38 13.438 14.751 6.031 1.00 0.15 H new ATOM 0 HB3 GLU A 38 13.121 13.249 5.185 1.00 0.15 H new ATOM 0 HG2 GLU A 38 13.417 14.591 2.981 1.00 0.39 H new ATOM 0 HG3 GLU A 38 14.042 15.895 3.971 1.00 0.39 H new ATOM 589 N ARG A 39 10.031 13.141 4.016 1.00 0.29 N ATOM 590 CA ARG A 39 9.094 11.984 4.137 1.00 0.15 C ATOM 591 C ARG A 39 9.296 10.938 3.028 1.00 0.18 C ATOM 592 O ARG A 39 9.996 11.178 2.065 1.00 0.31 O ATOM 593 CB ARG A 39 7.679 12.580 4.028 1.00 0.27 C ATOM 594 CG ARG A 39 7.679 13.709 2.978 1.00 0.47 C ATOM 595 CD ARG A 39 6.249 14.212 2.756 1.00 0.62 C ATOM 596 NE ARG A 39 5.915 15.241 3.791 1.00 0.43 N ATOM 597 CZ ARG A 39 6.124 16.518 3.558 1.00 0.48 C ATOM 598 NH1 ARG A 39 6.257 16.951 2.330 1.00 0.84 N ATOM 599 NH2 ARG A 39 6.177 17.329 4.576 1.00 2.28 N ATOM 0 H ARG A 39 10.120 13.538 3.081 1.00 0.29 H new ATOM 0 HA ARG A 39 9.267 11.464 5.079 1.00 0.15 H new ATOM 0 HB2 ARG A 39 6.967 11.805 3.745 1.00 0.27 H new ATOM 0 HB3 ARG A 39 7.360 12.968 4.995 1.00 0.27 H new ATOM 0 HG2 ARG A 39 8.315 14.529 3.312 1.00 0.47 H new ATOM 0 HG3 ARG A 39 8.096 13.345 2.039 1.00 0.47 H new ATOM 0 HD2 ARG A 39 6.154 14.640 1.758 1.00 0.62 H new ATOM 0 HD3 ARG A 39 5.547 13.381 2.815 1.00 0.62 H new ATOM 0 HE ARG A 39 5.522 14.949 4.685 1.00 0.43 H new ATOM 0 HH11 ARG A 39 6.199 16.297 1.549 1.00 0.84 H new ATOM 0 HH12 ARG A 39 6.419 17.942 2.154 1.00 0.84 H new ATOM 0 HH21 ARG A 39 6.058 16.968 5.522 1.00 2.28 H new ATOM 0 HH22 ARG A 39 6.338 18.325 4.427 1.00 2.28 H new ATOM 613 N GLY A 40 8.671 9.789 3.194 1.00 0.09 N ATOM 614 CA GLY A 40 8.811 8.705 2.157 1.00 0.14 C ATOM 615 C GLY A 40 8.674 7.298 2.779 1.00 0.20 C ATOM 616 O GLY A 40 8.296 7.159 3.926 1.00 0.23 O ATOM 0 H GLY A 40 8.078 9.556 3.991 1.00 0.09 H new ATOM 0 HA2 GLY A 40 8.051 8.838 1.387 1.00 0.14 H new ATOM 0 HA3 GLY A 40 9.781 8.793 1.667 1.00 0.14 H new ATOM 620 N CYS A 41 8.978 6.281 1.992 1.00 0.23 N ATOM 621 CA CYS A 41 8.878 4.871 2.505 1.00 0.31 C ATOM 622 C CYS A 41 10.268 4.299 2.816 1.00 0.27 C ATOM 623 O CYS A 41 11.072 4.141 1.920 1.00 0.59 O ATOM 624 CB CYS A 41 8.252 3.982 1.404 1.00 0.41 C ATOM 625 SG CYS A 41 7.360 2.488 1.928 1.00 0.55 S ATOM 0 H CYS A 41 9.288 6.368 1.024 1.00 0.23 H new ATOM 0 HA CYS A 41 8.273 4.881 3.411 1.00 0.31 H new ATOM 0 HB2 CYS A 41 7.563 4.599 0.827 1.00 0.41 H new ATOM 0 HB3 CYS A 41 9.049 3.676 0.727 1.00 0.41 H new ATOM 630 N GLY A 42 10.526 3.993 4.074 1.00 0.43 N ATOM 631 CA GLY A 42 11.870 3.426 4.437 1.00 0.48 C ATOM 632 C GLY A 42 12.566 4.235 5.541 1.00 0.50 C ATOM 633 O GLY A 42 13.538 4.909 5.278 1.00 0.63 O ATOM 0 H GLY A 42 9.875 4.109 4.851 1.00 0.43 H new ATOM 0 HA2 GLY A 42 11.749 2.394 4.767 1.00 0.48 H new ATOM 0 HA3 GLY A 42 12.504 3.405 3.551 1.00 0.48 H new ATOM 637 N CYS A 43 12.060 4.123 6.751 1.00 0.43 N ATOM 638 CA CYS A 43 12.664 4.871 7.907 1.00 0.46 C ATOM 639 C CYS A 43 14.185 5.064 7.748 1.00 0.59 C ATOM 640 O CYS A 43 14.949 4.181 8.088 1.00 0.71 O ATOM 641 CB CYS A 43 12.429 4.024 9.163 1.00 0.52 C ATOM 642 SG CYS A 43 10.712 3.634 9.592 1.00 0.48 S ATOM 0 H CYS A 43 11.254 3.545 6.988 1.00 0.43 H new ATOM 0 HA CYS A 43 12.204 5.857 7.963 1.00 0.46 H new ATOM 0 HB2 CYS A 43 12.968 3.085 9.042 1.00 0.52 H new ATOM 0 HB3 CYS A 43 12.879 4.543 10.009 1.00 0.52 H new ATOM 647 N PRO A 44 14.613 6.213 7.239 1.00 0.61 N ATOM 648 CA PRO A 44 16.051 6.474 7.055 1.00 0.76 C ATOM 649 C PRO A 44 16.730 6.751 8.397 1.00 0.73 C ATOM 650 O PRO A 44 16.102 7.223 9.323 1.00 1.11 O ATOM 651 CB PRO A 44 16.107 7.743 6.184 1.00 0.82 C ATOM 652 CG PRO A 44 14.670 8.314 6.096 1.00 0.75 C ATOM 653 CD PRO A 44 13.734 7.324 6.804 1.00 0.56 C ATOM 0 HA PRO A 44 16.561 5.622 6.605 1.00 0.76 H new ATOM 0 HB2 PRO A 44 16.785 8.477 6.620 1.00 0.82 H new ATOM 0 HB3 PRO A 44 16.488 7.509 5.190 1.00 0.82 H new ATOM 0 HG2 PRO A 44 14.618 9.295 6.568 1.00 0.75 H new ATOM 0 HG3 PRO A 44 14.373 8.445 5.055 1.00 0.75 H new ATOM 0 HD2 PRO A 44 13.236 7.790 7.654 1.00 0.56 H new ATOM 0 HD3 PRO A 44 12.952 6.970 6.132 1.00 0.56 H new ATOM 661 N THR A 45 17.998 6.455 8.479 1.00 0.33 N ATOM 662 CA THR A 45 18.715 6.703 9.759 1.00 0.33 C ATOM 663 C THR A 45 18.913 8.201 9.972 1.00 0.40 C ATOM 664 O THR A 45 19.080 8.942 9.023 1.00 0.57 O ATOM 665 CB THR A 45 20.082 6.020 9.688 1.00 0.31 C ATOM 666 OG1 THR A 45 19.992 5.118 8.600 1.00 0.22 O ATOM 667 CG2 THR A 45 20.303 5.125 10.911 1.00 0.29 C ATOM 0 H THR A 45 18.561 6.058 7.727 1.00 0.33 H new ATOM 0 HA THR A 45 18.130 6.305 10.588 1.00 0.33 H new ATOM 0 HB THR A 45 20.869 6.770 9.614 1.00 0.31 H new ATOM 0 HG1 THR A 45 20.843 4.644 8.497 1.00 0.22 H new ATOM 0 HG21 THR A 45 21.281 4.648 10.841 1.00 0.29 H new ATOM 0 HG22 THR A 45 20.258 5.729 11.817 1.00 0.29 H new ATOM 0 HG23 THR A 45 19.528 4.359 10.946 1.00 0.29 H new ATOM 675 N VAL A 46 18.896 8.615 11.214 1.00 0.30 N ATOM 676 CA VAL A 46 19.079 10.065 11.512 1.00 0.36 C ATOM 677 C VAL A 46 20.109 10.289 12.618 1.00 0.34 C ATOM 678 O VAL A 46 20.751 9.364 13.074 1.00 0.37 O ATOM 679 CB VAL A 46 17.731 10.622 11.983 1.00 0.43 C ATOM 680 CG1 VAL A 46 16.674 10.372 10.905 1.00 0.60 C ATOM 681 CG2 VAL A 46 17.318 9.905 13.269 1.00 0.35 C ATOM 0 H VAL A 46 18.764 8.015 12.028 1.00 0.30 H new ATOM 0 HA VAL A 46 19.434 10.566 10.611 1.00 0.36 H new ATOM 0 HB VAL A 46 17.818 11.693 12.167 1.00 0.43 H new ATOM 0 HG11 VAL A 46 15.714 10.767 11.238 1.00 0.60 H new ATOM 0 HG12 VAL A 46 16.971 10.870 9.982 1.00 0.60 H new ATOM 0 HG13 VAL A 46 16.583 9.301 10.726 1.00 0.60 H new ATOM 0 HG21 VAL A 46 16.360 10.295 13.611 1.00 0.35 H new ATOM 0 HG22 VAL A 46 17.227 8.836 13.076 1.00 0.35 H new ATOM 0 HG23 VAL A 46 18.073 10.072 14.037 1.00 0.35 H new ATOM 691 N LYS A 47 20.235 11.528 13.018 1.00 0.31 N ATOM 692 CA LYS A 47 21.206 11.879 14.090 1.00 0.29 C ATOM 693 C LYS A 47 20.455 12.245 15.383 1.00 0.30 C ATOM 694 O LYS A 47 19.334 12.713 15.322 1.00 0.29 O ATOM 695 CB LYS A 47 21.983 13.110 13.606 1.00 0.26 C ATOM 696 CG LYS A 47 22.937 12.691 12.481 1.00 0.24 C ATOM 697 CD LYS A 47 24.323 12.393 13.060 1.00 1.97 C ATOM 698 CE LYS A 47 24.998 11.320 12.208 1.00 2.19 C ATOM 699 NZ LYS A 47 24.249 10.038 12.313 1.00 2.67 N ATOM 0 H LYS A 47 19.703 12.314 12.644 1.00 0.31 H new ATOM 0 HA LYS A 47 21.869 11.038 14.295 1.00 0.29 H new ATOM 0 HB2 LYS A 47 21.292 13.874 13.248 1.00 0.26 H new ATOM 0 HB3 LYS A 47 22.544 13.549 14.431 1.00 0.26 H new ATOM 0 HG2 LYS A 47 22.548 11.809 11.972 1.00 0.24 H new ATOM 0 HG3 LYS A 47 23.007 13.484 11.737 1.00 0.24 H new ATOM 0 HD2 LYS A 47 24.928 13.299 13.073 1.00 1.97 H new ATOM 0 HD3 LYS A 47 24.235 12.054 14.092 1.00 1.97 H new ATOM 0 HE2 LYS A 47 25.038 11.643 11.168 1.00 2.19 H new ATOM 0 HE3 LYS A 47 26.027 11.177 12.537 1.00 2.19 H new ATOM 0 HZ1 LYS A 47 24.914 9.241 12.245 1.00 2.67 H new ATOM 0 HZ2 LYS A 47 23.754 9.999 13.227 1.00 2.67 H new ATOM 0 HZ3 LYS A 47 23.556 9.977 11.540 1.00 2.67 H new ATOM 713 N PRO A 48 21.070 12.040 16.537 1.00 0.31 N ATOM 714 CA PRO A 48 20.410 12.368 17.809 1.00 0.34 C ATOM 715 C PRO A 48 19.928 13.814 17.827 1.00 0.36 C ATOM 716 O PRO A 48 20.718 14.736 17.870 1.00 0.47 O ATOM 717 CB PRO A 48 21.492 12.168 18.880 1.00 0.38 C ATOM 718 CG PRO A 48 22.747 11.587 18.183 1.00 0.37 C ATOM 719 CD PRO A 48 22.440 11.499 16.680 1.00 0.31 C ATOM 0 HA PRO A 48 19.532 11.744 17.973 1.00 0.34 H new ATOM 0 HB2 PRO A 48 21.729 13.115 19.365 1.00 0.38 H new ATOM 0 HB3 PRO A 48 21.139 11.491 19.658 1.00 0.38 H new ATOM 0 HG2 PRO A 48 23.614 12.224 18.361 1.00 0.37 H new ATOM 0 HG3 PRO A 48 22.987 10.602 18.584 1.00 0.37 H new ATOM 0 HD2 PRO A 48 23.156 12.078 16.096 1.00 0.31 H new ATOM 0 HD3 PRO A 48 22.497 10.470 16.325 1.00 0.31 H new ATOM 727 N GLY A 49 18.635 13.978 17.800 1.00 0.37 N ATOM 728 CA GLY A 49 18.065 15.355 17.816 1.00 0.38 C ATOM 729 C GLY A 49 16.879 15.445 16.851 1.00 0.29 C ATOM 730 O GLY A 49 15.875 16.059 17.153 1.00 0.33 O ATOM 0 H GLY A 49 17.951 13.222 17.768 1.00 0.37 H new ATOM 0 HA2 GLY A 49 17.743 15.612 18.825 1.00 0.38 H new ATOM 0 HA3 GLY A 49 18.830 16.077 17.532 1.00 0.38 H new ATOM 734 N ILE A 50 17.021 14.827 15.707 1.00 0.21 N ATOM 735 CA ILE A 50 15.917 14.861 14.710 1.00 0.12 C ATOM 736 C ILE A 50 14.787 13.931 15.151 1.00 0.16 C ATOM 737 O ILE A 50 15.032 12.844 15.634 1.00 0.08 O ATOM 738 CB ILE A 50 16.491 14.398 13.366 1.00 0.05 C ATOM 739 CG1 ILE A 50 17.714 15.258 13.042 1.00 0.14 C ATOM 740 CG2 ILE A 50 15.435 14.603 12.264 1.00 0.09 C ATOM 741 CD1 ILE A 50 18.238 14.924 11.644 1.00 0.20 C ATOM 0 H ILE A 50 17.850 14.304 15.424 1.00 0.21 H new ATOM 0 HA ILE A 50 15.510 15.868 14.622 1.00 0.12 H new ATOM 0 HB ILE A 50 16.766 13.345 13.420 1.00 0.05 H new ATOM 0 HG12 ILE A 50 17.450 16.314 13.097 1.00 0.14 H new ATOM 0 HG13 ILE A 50 18.495 15.086 13.782 1.00 0.14 H new ATOM 0 HG21 ILE A 50 15.840 14.275 11.307 1.00 0.09 H new ATOM 0 HG22 ILE A 50 14.545 14.020 12.500 1.00 0.09 H new ATOM 0 HG23 ILE A 50 15.172 15.659 12.204 1.00 0.09 H new ATOM 0 HD11 ILE A 50 19.108 15.542 11.424 1.00 0.20 H new ATOM 0 HD12 ILE A 50 18.520 13.872 11.603 1.00 0.20 H new ATOM 0 HD13 ILE A 50 17.459 15.119 10.907 1.00 0.20 H new ATOM 753 N LYS A 51 13.569 14.377 14.984 1.00 0.39 N ATOM 754 CA LYS A 51 12.418 13.527 15.395 1.00 0.51 C ATOM 755 C LYS A 51 11.901 12.694 14.222 1.00 0.55 C ATOM 756 O LYS A 51 11.374 13.228 13.268 1.00 0.93 O ATOM 757 CB LYS A 51 11.278 14.440 15.883 1.00 0.65 C ATOM 758 CG LYS A 51 11.844 15.692 16.580 1.00 1.21 C ATOM 759 CD LYS A 51 12.666 15.284 17.810 1.00 2.60 C ATOM 760 CE LYS A 51 11.757 14.594 18.832 1.00 2.13 C ATOM 761 NZ LYS A 51 12.169 14.953 20.218 1.00 1.95 N ATOM 0 H LYS A 51 13.325 15.284 14.585 1.00 0.39 H new ATOM 0 HA LYS A 51 12.750 12.854 16.185 1.00 0.51 H new ATOM 0 HB2 LYS A 51 10.657 14.737 15.038 1.00 0.65 H new ATOM 0 HB3 LYS A 51 10.637 13.892 16.573 1.00 0.65 H new ATOM 0 HG2 LYS A 51 12.469 16.253 15.885 1.00 1.21 H new ATOM 0 HG3 LYS A 51 11.029 16.351 16.880 1.00 1.21 H new ATOM 0 HD2 LYS A 51 13.472 14.613 17.514 1.00 2.60 H new ATOM 0 HD3 LYS A 51 13.131 16.163 18.257 1.00 2.60 H new ATOM 0 HE2 LYS A 51 10.721 14.890 18.665 1.00 2.13 H new ATOM 0 HE3 LYS A 51 11.805 13.513 18.700 1.00 2.13 H new ATOM 0 HZ1 LYS A 51 11.544 14.478 20.900 1.00 1.95 H new ATOM 0 HZ2 LYS A 51 13.151 14.649 20.378 1.00 1.95 H new ATOM 0 HZ3 LYS A 51 12.100 15.983 20.345 1.00 1.95 H new ATOM 775 N LEU A 52 12.056 11.396 14.329 1.00 0.55 N ATOM 776 CA LEU A 52 11.585 10.495 13.237 1.00 0.51 C ATOM 777 C LEU A 52 10.343 9.725 13.689 1.00 0.54 C ATOM 778 O LEU A 52 10.313 9.169 14.770 1.00 0.96 O ATOM 779 CB LEU A 52 12.745 9.516 12.914 1.00 0.47 C ATOM 780 CG LEU A 52 12.254 8.198 12.266 1.00 0.76 C ATOM 781 CD1 LEU A 52 11.675 8.458 10.866 1.00 0.87 C ATOM 782 CD2 LEU A 52 13.455 7.263 12.118 1.00 0.86 C ATOM 0 H LEU A 52 12.488 10.925 15.124 1.00 0.55 H new ATOM 0 HA LEU A 52 11.313 11.069 12.351 1.00 0.51 H new ATOM 0 HB2 LEU A 52 13.451 10.005 12.243 1.00 0.47 H new ATOM 0 HB3 LEU A 52 13.286 9.285 13.832 1.00 0.47 H new ATOM 0 HG LEU A 52 11.479 7.761 12.895 1.00 0.76 H new ATOM 0 HD11 LEU A 52 11.337 7.517 10.432 1.00 0.87 H new ATOM 0 HD12 LEU A 52 10.833 9.146 10.943 1.00 0.87 H new ATOM 0 HD13 LEU A 52 12.444 8.896 10.230 1.00 0.87 H new ATOM 0 HD21 LEU A 52 13.133 6.326 11.663 1.00 0.86 H new ATOM 0 HD22 LEU A 52 14.207 7.734 11.485 1.00 0.86 H new ATOM 0 HD23 LEU A 52 13.882 7.061 13.100 1.00 0.86 H new ATOM 794 N SER A 53 9.346 9.710 12.842 1.00 0.44 N ATOM 795 CA SER A 53 8.087 8.990 13.179 1.00 0.42 C ATOM 796 C SER A 53 7.737 7.995 12.077 1.00 0.44 C ATOM 797 O SER A 53 7.496 8.385 10.952 1.00 0.63 O ATOM 798 CB SER A 53 6.963 10.026 13.278 1.00 0.45 C ATOM 799 OG SER A 53 6.733 10.163 14.674 1.00 1.13 O ATOM 0 H SER A 53 9.352 10.167 11.930 1.00 0.44 H new ATOM 0 HA SER A 53 8.212 8.451 14.118 1.00 0.42 H new ATOM 0 HB2 SER A 53 7.256 10.975 12.828 1.00 0.45 H new ATOM 0 HB3 SER A 53 6.066 9.690 12.758 1.00 0.45 H new ATOM 0 HG SER A 53 6.020 10.818 14.825 1.00 1.13 H new ATOM 805 N CYS A 54 7.711 6.731 12.425 1.00 0.25 N ATOM 806 CA CYS A 54 7.380 5.687 11.411 1.00 0.25 C ATOM 807 C CYS A 54 6.069 4.980 11.740 1.00 0.30 C ATOM 808 O CYS A 54 5.857 4.542 12.854 1.00 0.46 O ATOM 809 CB CYS A 54 8.508 4.647 11.399 1.00 0.36 C ATOM 810 SG CYS A 54 10.122 5.169 10.766 1.00 0.38 S ATOM 0 H CYS A 54 7.904 6.381 13.363 1.00 0.25 H new ATOM 0 HA CYS A 54 7.273 6.171 10.440 1.00 0.25 H new ATOM 0 HB2 CYS A 54 8.647 4.290 12.419 1.00 0.36 H new ATOM 0 HB3 CYS A 54 8.174 3.796 10.806 1.00 0.36 H new ATOM 815 N CYS A 55 5.217 4.886 10.751 1.00 0.22 N ATOM 816 CA CYS A 55 3.905 4.211 10.957 1.00 0.26 C ATOM 817 C CYS A 55 3.672 3.164 9.873 1.00 0.34 C ATOM 818 O CYS A 55 4.197 3.276 8.782 1.00 0.74 O ATOM 819 CB CYS A 55 2.778 5.255 10.871 1.00 0.22 C ATOM 820 SG CYS A 55 3.236 6.994 10.677 1.00 0.15 S ATOM 0 H CYS A 55 5.375 5.248 9.811 1.00 0.22 H new ATOM 0 HA CYS A 55 3.910 3.730 11.935 1.00 0.26 H new ATOM 0 HB2 CYS A 55 2.137 4.984 10.032 1.00 0.22 H new ATOM 0 HB3 CYS A 55 2.175 5.169 11.775 1.00 0.22 H new ATOM 825 N GLU A 56 2.894 2.167 10.198 1.00 0.11 N ATOM 826 CA GLU A 56 2.609 1.094 9.203 1.00 0.09 C ATOM 827 C GLU A 56 1.219 1.267 8.609 1.00 0.06 C ATOM 828 O GLU A 56 0.404 0.367 8.642 1.00 0.30 O ATOM 829 CB GLU A 56 2.684 -0.250 9.925 1.00 0.16 C ATOM 830 CG GLU A 56 4.034 -0.322 10.626 1.00 0.31 C ATOM 831 CD GLU A 56 4.549 -1.764 10.608 1.00 0.95 C ATOM 832 OE1 GLU A 56 5.112 -2.127 9.588 1.00 2.97 O ATOM 833 OE2 GLU A 56 4.352 -2.420 11.617 1.00 0.75 O ATOM 0 H GLU A 56 2.445 2.049 11.106 1.00 0.11 H new ATOM 0 HA GLU A 56 3.337 1.144 8.393 1.00 0.09 H new ATOM 0 HB2 GLU A 56 1.872 -0.343 10.647 1.00 0.16 H new ATOM 0 HB3 GLU A 56 2.576 -1.072 9.217 1.00 0.16 H new ATOM 0 HG2 GLU A 56 4.748 0.335 10.130 1.00 0.31 H new ATOM 0 HG3 GLU A 56 3.940 0.028 11.654 1.00 0.31 H new ATOM 840 N SER A 57 0.984 2.430 8.078 1.00 0.41 N ATOM 841 CA SER A 57 -0.346 2.700 7.467 1.00 0.48 C ATOM 842 C SER A 57 -0.218 3.571 6.220 1.00 0.47 C ATOM 843 O SER A 57 0.866 3.967 5.841 1.00 1.12 O ATOM 844 CB SER A 57 -1.207 3.439 8.497 1.00 0.54 C ATOM 845 OG SER A 57 -1.659 2.416 9.371 1.00 1.55 O ATOM 0 H SER A 57 1.649 3.202 8.039 1.00 0.41 H new ATOM 0 HA SER A 57 -0.798 1.751 7.178 1.00 0.48 H new ATOM 0 HB2 SER A 57 -0.629 4.193 9.032 1.00 0.54 H new ATOM 0 HB3 SER A 57 -2.042 3.955 8.022 1.00 0.54 H new ATOM 0 HG SER A 57 -2.223 2.808 10.070 1.00 1.55 H new ATOM 851 N GLU A 58 -1.335 3.854 5.606 1.00 0.61 N ATOM 852 CA GLU A 58 -1.308 4.696 4.380 1.00 0.77 C ATOM 853 C GLU A 58 -1.012 6.156 4.710 1.00 0.50 C ATOM 854 O GLU A 58 -1.221 6.591 5.824 1.00 0.44 O ATOM 855 CB GLU A 58 -2.687 4.629 3.712 1.00 1.17 C ATOM 856 CG GLU A 58 -3.127 3.169 3.591 1.00 1.01 C ATOM 857 CD GLU A 58 -4.468 3.111 2.856 1.00 1.20 C ATOM 858 OE1 GLU A 58 -4.583 3.838 1.882 1.00 2.04 O ATOM 859 OE2 GLU A 58 -5.301 2.344 3.309 1.00 2.31 O ATOM 0 H GLU A 58 -2.260 3.540 5.900 1.00 0.61 H new ATOM 0 HA GLU A 58 -0.523 4.319 3.724 1.00 0.77 H new ATOM 0 HB2 GLU A 58 -3.414 5.191 4.298 1.00 1.17 H new ATOM 0 HB3 GLU A 58 -2.647 5.091 2.725 1.00 1.17 H new ATOM 0 HG2 GLU A 58 -2.376 2.593 3.050 1.00 1.01 H new ATOM 0 HG3 GLU A 58 -3.220 2.721 4.580 1.00 1.01 H new ATOM 866 N VAL A 59 -0.533 6.863 3.711 1.00 0.51 N ATOM 867 CA VAL A 59 -0.191 8.312 3.865 1.00 0.28 C ATOM 868 C VAL A 59 -0.108 8.767 5.333 1.00 0.31 C ATOM 869 O VAL A 59 -1.017 9.402 5.833 1.00 0.74 O ATOM 870 CB VAL A 59 -1.294 9.123 3.161 1.00 0.45 C ATOM 871 CG1 VAL A 59 -1.077 9.105 1.636 1.00 0.34 C ATOM 872 CG2 VAL A 59 -2.656 8.501 3.477 1.00 0.72 C ATOM 0 H VAL A 59 -0.362 6.487 2.778 1.00 0.51 H new ATOM 0 HA VAL A 59 0.795 8.473 3.429 1.00 0.28 H new ATOM 0 HB VAL A 59 -1.258 10.153 3.516 1.00 0.45 H new ATOM 0 HG11 VAL A 59 -1.864 9.682 1.150 1.00 0.34 H new ATOM 0 HG12 VAL A 59 -0.107 9.544 1.401 1.00 0.34 H new ATOM 0 HG13 VAL A 59 -1.106 8.076 1.276 1.00 0.34 H new ATOM 0 HG21 VAL A 59 -3.441 9.072 2.981 1.00 0.72 H new ATOM 0 HG22 VAL A 59 -2.677 7.471 3.122 1.00 0.72 H new ATOM 0 HG23 VAL A 59 -2.822 8.517 4.554 1.00 0.72 H new ATOM 882 N CYS A 60 0.983 8.434 5.990 1.00 0.18 N ATOM 883 CA CYS A 60 1.149 8.837 7.426 1.00 0.14 C ATOM 884 C CYS A 60 2.314 9.819 7.584 1.00 0.09 C ATOM 885 O CYS A 60 2.859 9.973 8.659 1.00 0.07 O ATOM 886 CB CYS A 60 1.469 7.586 8.259 1.00 0.14 C ATOM 887 SG CYS A 60 3.211 7.304 8.680 1.00 0.23 S ATOM 0 H CYS A 60 1.760 7.904 5.596 1.00 0.18 H new ATOM 0 HA CYS A 60 0.227 9.312 7.761 1.00 0.14 H new ATOM 0 HB2 CYS A 60 0.900 7.642 9.187 1.00 0.14 H new ATOM 0 HB3 CYS A 60 1.106 6.714 7.715 1.00 0.14 H new ATOM 892 N ASN A 61 2.666 10.464 6.508 1.00 0.22 N ATOM 893 CA ASN A 61 3.791 11.441 6.559 1.00 0.29 C ATOM 894 C ASN A 61 3.469 12.686 5.752 1.00 0.44 C ATOM 895 O ASN A 61 3.663 12.733 4.559 1.00 0.63 O ATOM 896 CB ASN A 61 5.027 10.786 5.959 1.00 0.42 C ATOM 897 CG ASN A 61 4.658 10.057 4.663 1.00 0.57 C ATOM 898 OD1 ASN A 61 3.520 9.699 4.433 1.00 0.99 O ATOM 899 ND2 ASN A 61 5.596 9.810 3.791 1.00 0.28 N ATOM 0 H ASN A 61 2.224 10.358 5.595 1.00 0.22 H new ATOM 0 HA ASN A 61 3.958 11.728 7.597 1.00 0.29 H new ATOM 0 HB2 ASN A 61 5.787 11.541 5.757 1.00 0.42 H new ATOM 0 HB3 ASN A 61 5.458 10.083 6.671 1.00 0.42 H new ATOM 0 HD21 ASN A 61 5.371 9.320 2.925 1.00 0.28 H new ATOM 0 HD22 ASN A 61 6.554 10.107 3.975 1.00 0.28 H new ATOM 906 N ASN A 62 3.002 13.680 6.432 1.00 0.38 N ATOM 907 CA ASN A 62 2.655 14.944 5.736 1.00 0.54 C ATOM 908 C ASN A 62 3.821 15.928 5.787 1.00 0.53 C ATOM 909 O ASN A 62 4.862 15.511 6.269 1.00 0.62 O ATOM 910 CB ASN A 62 1.440 15.569 6.435 1.00 0.58 C ATOM 911 CG ASN A 62 1.712 15.673 7.938 1.00 2.63 C ATOM 912 OD1 ASN A 62 1.702 14.587 8.663 1.00 4.64 O flip ATOM 913 ND2 ASN A 62 1.935 16.745 8.465 1.00 2.59 N flip ATOM 914 OXT ASN A 62 3.608 17.046 5.344 1.00 0.55 O ATOM 0 H ASN A 62 2.844 13.677 7.440 1.00 0.38 H new ATOM 0 HA ASN A 62 2.430 14.726 4.692 1.00 0.54 H new ATOM 0 HB2 ASN A 62 1.238 16.557 6.022 1.00 0.58 H new ATOM 0 HB3 ASN A 62 0.552 14.962 6.257 1.00 0.58 H new ATOM 0 HD21 ASN A 62 1.944 17.597 7.904 1.00 2.59 H new ATOM 0 HD22 ASN A 62 2.113 16.793 9.468 1.00 2.59 H new TER 921 ASN A 62