USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 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 4 LYS NZ :NH3+ 167:sc= 1.26 (180deg=1.18) USER MOD Single : A 6 SER OG : rot -170:sc= 0.107 USER MOD Single : A 7 HIS : no HD1:sc= -0.277 K(o=-0.28,f=-3.3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.344 X(o=-0.34,f=-0.29) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.271 K(o=0.27,f=-0.93) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.258 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.649! USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 179:sc= -0.659 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0.0166 K(o=0.017,f=-5.3!) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -10.493 5.296 5.639 1.00 2.00 N ATOM 56 CA LYS A 4 -10.072 5.166 4.234 1.00 1.44 C ATOM 57 C LYS A 4 -10.440 3.818 3.622 1.00 1.35 C ATOM 58 O LYS A 4 -10.854 2.885 4.312 1.00 1.69 O ATOM 59 CB LYS A 4 -8.563 5.458 4.105 1.00 1.38 C ATOM 60 CG LYS A 4 -8.261 6.906 4.526 1.00 1.55 C ATOM 61 CD LYS A 4 -7.462 7.747 3.528 1.00 2.44 C ATOM 62 CE LYS A 4 -8.328 8.022 2.296 1.00 3.37 C ATOM 63 NZ LYS A 4 -7.830 9.163 1.496 1.00 4.79 N ATOM 0 HA LYS A 4 -10.625 5.909 3.659 1.00 1.44 H new ATOM 0 HB2 LYS A 4 -7.997 4.765 4.728 1.00 1.38 H new ATOM 0 HB3 LYS A 4 -8.241 5.297 3.076 1.00 1.38 H new ATOM 0 HG2 LYS A 4 -9.207 7.411 4.719 1.00 1.55 H new ATOM 0 HG3 LYS A 4 -7.714 6.882 5.469 1.00 1.55 H new ATOM 0 HD2 LYS A 4 -7.155 8.686 3.989 1.00 2.44 H new ATOM 0 HD3 LYS A 4 -6.552 7.222 3.238 1.00 2.44 H new ATOM 0 HE2 LYS A 4 -8.358 7.130 1.671 1.00 3.37 H new ATOM 0 HE3 LYS A 4 -9.351 8.224 2.613 1.00 3.37 H new ATOM 0 HZ1 LYS A 4 -8.307 9.173 0.572 1.00 4.79 H new ATOM 0 HZ2 LYS A 4 -8.029 10.052 1.998 1.00 4.79 H new ATOM 0 HZ3 LYS A 4 -6.804 9.067 1.355 1.00 4.79 H new ATOM 77 N ALA A 5 -10.255 3.743 2.309 1.00 1.19 N ATOM 78 CA ALA A 5 -10.526 2.547 1.509 1.00 1.16 C ATOM 79 C ALA A 5 -9.812 1.314 2.099 1.00 1.03 C ATOM 80 O ALA A 5 -8.622 1.369 2.413 1.00 1.08 O ATOM 81 CB ALA A 5 -10.095 2.813 0.062 1.00 1.31 C ATOM 0 H ALA A 5 -9.905 4.526 1.757 1.00 1.19 H new ATOM 0 HA ALA A 5 -11.594 2.328 1.526 1.00 1.16 H new ATOM 0 HB1 ALA A 5 -10.292 1.929 -0.545 1.00 1.31 H new ATOM 0 HB2 ALA A 5 -10.657 3.658 -0.335 1.00 1.31 H new ATOM 0 HB3 ALA A 5 -9.029 3.041 0.036 1.00 1.31 H new ATOM 87 N SER A 6 -10.551 0.223 2.292 1.00 0.99 N ATOM 88 CA SER A 6 -10.081 -0.962 3.022 1.00 0.94 C ATOM 89 C SER A 6 -8.954 -1.711 2.305 1.00 0.85 C ATOM 90 O SER A 6 -8.808 -1.608 1.087 1.00 0.85 O ATOM 91 CB SER A 6 -11.252 -1.919 3.249 1.00 1.07 C ATOM 92 OG SER A 6 -11.759 -2.373 2.010 1.00 1.16 O ATOM 0 H SER A 6 -11.505 0.132 1.943 1.00 0.99 H new ATOM 0 HA SER A 6 -9.676 -0.605 3.969 1.00 0.94 H new ATOM 0 HB2 SER A 6 -10.926 -2.768 3.850 1.00 1.07 H new ATOM 0 HB3 SER A 6 -12.039 -1.415 3.810 1.00 1.07 H new ATOM 0 HG SER A 6 -12.600 -2.855 2.157 1.00 1.16 H new ATOM 98 N HIS A 7 -8.207 -2.561 3.019 1.00 0.94 N ATOM 99 CA HIS A 7 -7.227 -3.467 2.382 1.00 0.97 C ATOM 100 C HIS A 7 -7.861 -4.471 1.401 1.00 1.08 C ATOM 101 O HIS A 7 -7.198 -4.931 0.463 1.00 1.26 O ATOM 102 CB HIS A 7 -6.358 -4.153 3.445 1.00 1.30 C ATOM 103 CG HIS A 7 -5.287 -3.214 3.937 1.00 2.02 C ATOM 104 ND1 HIS A 7 -4.290 -2.657 3.134 1.00 3.30 N ATOM 105 CD2 HIS A 7 -5.231 -2.637 5.168 1.00 2.25 C ATOM 106 CE1 HIS A 7 -3.695 -1.716 3.880 1.00 3.97 C ATOM 107 NE2 HIS A 7 -4.218 -1.705 5.115 1.00 3.23 N ATOM 0 H HIS A 7 -8.257 -2.645 4.034 1.00 0.94 H new ATOM 0 HA HIS A 7 -6.579 -2.847 1.762 1.00 0.97 H new ATOM 0 HB2 HIS A 7 -6.980 -4.474 4.280 1.00 1.30 H new ATOM 0 HB3 HIS A 7 -5.900 -5.049 3.026 1.00 1.30 H new ATOM 0 HD2 HIS A 7 -5.857 -2.865 6.018 1.00 2.25 H new ATOM 0 HE1 HIS A 7 -2.908 -1.061 3.536 1.00 3.97 H new ATOM 0 HE2 HIS A 7 -3.917 -1.108 5.885 1.00 3.23 H new ATOM 115 N LYS A 8 -9.168 -4.735 1.538 1.00 1.16 N ATOM 116 CA LYS A 8 -9.992 -5.451 0.550 1.00 1.31 C ATOM 117 C LYS A 8 -10.034 -4.683 -0.778 1.00 1.39 C ATOM 118 O LYS A 8 -9.569 -5.169 -1.809 1.00 1.66 O ATOM 119 CB LYS A 8 -11.423 -5.653 1.100 1.00 1.43 C ATOM 120 CG LYS A 8 -11.536 -6.236 2.519 1.00 2.80 C ATOM 121 CD LYS A 8 -10.997 -7.667 2.606 1.00 3.31 C ATOM 122 CE LYS A 8 -11.128 -8.224 4.029 1.00 4.96 C ATOM 123 NZ LYS A 8 -10.932 -9.691 4.031 1.00 5.41 N ATOM 0 H LYS A 8 -9.697 -4.449 2.362 1.00 1.16 H new ATOM 0 HA LYS A 8 -9.544 -6.427 0.366 1.00 1.31 H new ATOM 0 HB2 LYS A 8 -11.934 -4.690 1.085 1.00 1.43 H new ATOM 0 HB3 LYS A 8 -11.962 -6.310 0.417 1.00 1.43 H new ATOM 0 HG2 LYS A 8 -10.987 -5.601 3.215 1.00 2.80 H new ATOM 0 HG3 LYS A 8 -12.580 -6.224 2.832 1.00 2.80 H new ATOM 0 HD2 LYS A 8 -11.541 -8.306 1.911 1.00 3.31 H new ATOM 0 HD3 LYS A 8 -9.951 -7.683 2.301 1.00 3.31 H new ATOM 0 HE2 LYS A 8 -10.392 -7.752 4.680 1.00 4.96 H new ATOM 0 HE3 LYS A 8 -12.112 -7.982 4.432 1.00 4.96 H new ATOM 0 HZ1 LYS A 8 -11.024 -10.052 5.002 1.00 5.41 H new ATOM 0 HZ2 LYS A 8 -11.650 -10.138 3.426 1.00 5.41 H new ATOM 0 HZ3 LYS A 8 -9.984 -9.915 3.667 1.00 5.41 H new ATOM 137 N ASP A 9 -10.503 -3.442 -0.713 1.00 1.37 N ATOM 138 CA ASP A 9 -10.708 -2.519 -1.838 1.00 1.62 C ATOM 139 C ASP A 9 -9.391 -2.047 -2.482 1.00 1.74 C ATOM 140 O ASP A 9 -9.303 -1.873 -3.701 1.00 2.11 O ATOM 141 CB ASP A 9 -11.512 -1.317 -1.320 1.00 1.61 C ATOM 142 CG ASP A 9 -12.455 -0.725 -2.363 1.00 2.33 C ATOM 143 OD1 ASP A 9 -13.646 -0.540 -2.018 1.00 2.39 O ATOM 144 OD2 ASP A 9 -12.029 -0.451 -3.507 1.00 3.64 O ATOM 0 H ASP A 9 -10.768 -3.022 0.178 1.00 1.37 H new ATOM 0 HA ASP A 9 -11.248 -3.048 -2.623 1.00 1.62 H new ATOM 0 HB2 ASP A 9 -12.092 -1.625 -0.450 1.00 1.61 H new ATOM 0 HB3 ASP A 9 -10.821 -0.544 -0.985 1.00 1.61 H new ATOM 149 N ALA A 10 -8.343 -1.902 -1.668 1.00 1.53 N ATOM 150 CA ALA A 10 -7.002 -1.480 -2.063 1.00 1.69 C ATOM 151 C ALA A 10 -6.331 -2.428 -3.063 1.00 1.68 C ATOM 152 O ALA A 10 -5.581 -1.971 -3.926 1.00 1.63 O ATOM 153 CB ALA A 10 -6.147 -1.438 -0.793 1.00 1.81 C ATOM 0 H ALA A 10 -8.413 -2.085 -0.667 1.00 1.53 H new ATOM 0 HA ALA A 10 -7.088 -0.511 -2.555 1.00 1.69 H new ATOM 0 HB1 ALA A 10 -5.134 -1.126 -1.047 1.00 1.81 H new ATOM 0 HB2 ALA A 10 -6.579 -0.729 -0.087 1.00 1.81 H new ATOM 0 HB3 ALA A 10 -6.119 -2.429 -0.340 1.00 1.81 H new ATOM 159 N GLY A 11 -6.599 -3.732 -2.938 1.00 1.81 N ATOM 160 CA GLY A 11 -5.823 -4.783 -3.610 1.00 2.04 C ATOM 161 C GLY A 11 -4.517 -5.169 -2.901 1.00 1.99 C ATOM 162 O GLY A 11 -3.652 -5.777 -3.534 1.00 2.20 O ATOM 0 H GLY A 11 -7.363 -4.091 -2.366 1.00 1.81 H new ATOM 0 HA2 GLY A 11 -6.446 -5.672 -3.703 1.00 2.04 H new ATOM 0 HA3 GLY A 11 -5.587 -4.451 -4.621 1.00 2.04 H new ATOM 166 N TYR A 12 -4.379 -4.851 -1.605 1.00 1.80 N ATOM 167 CA TYR A 12 -3.230 -5.242 -0.773 1.00 1.79 C ATOM 168 C TYR A 12 -3.014 -6.767 -0.791 1.00 1.80 C ATOM 169 O TYR A 12 -3.973 -7.540 -0.863 1.00 1.77 O ATOM 170 CB TYR A 12 -3.431 -4.740 0.670 1.00 1.76 C ATOM 171 CG TYR A 12 -2.609 -5.507 1.693 1.00 2.02 C ATOM 172 CD1 TYR A 12 -1.236 -5.235 1.844 1.00 3.29 C ATOM 173 CD2 TYR A 12 -3.184 -6.605 2.366 1.00 2.47 C ATOM 174 CE1 TYR A 12 -0.433 -6.082 2.635 1.00 3.97 C ATOM 175 CE2 TYR A 12 -2.381 -7.461 3.142 1.00 2.68 C ATOM 176 CZ TYR A 12 -0.998 -7.215 3.261 1.00 3.18 C ATOM 177 OH TYR A 12 -0.208 -8.082 3.943 1.00 3.89 O ATOM 0 H TYR A 12 -5.075 -4.305 -1.096 1.00 1.80 H new ATOM 0 HA TYR A 12 -2.335 -4.780 -1.190 1.00 1.79 H new ATOM 0 HB2 TYR A 12 -3.167 -3.684 0.720 1.00 1.76 H new ATOM 0 HB3 TYR A 12 -4.487 -4.817 0.931 1.00 1.76 H new ATOM 0 HD1 TYR A 12 -0.798 -4.378 1.354 1.00 3.29 H new ATOM 0 HD2 TYR A 12 -4.245 -6.790 2.285 1.00 2.47 H new ATOM 0 HE1 TYR A 12 0.617 -5.864 2.763 1.00 3.97 H new ATOM 0 HE2 TYR A 12 -2.824 -8.307 3.647 1.00 2.68 H new ATOM 0 HH TYR A 12 -0.758 -8.805 4.312 1.00 3.89 H new ATOM 187 N GLN A 13 -1.756 -7.209 -0.719 1.00 1.98 N ATOM 188 CA GLN A 13 -1.366 -8.601 -0.956 1.00 1.99 C ATOM 189 C GLN A 13 -0.115 -9.045 -0.178 1.00 2.08 C ATOM 190 O GLN A 13 0.673 -8.234 0.317 1.00 2.14 O ATOM 191 CB GLN A 13 -1.210 -8.835 -2.472 1.00 1.75 C ATOM 192 CG GLN A 13 -0.544 -7.692 -3.260 1.00 1.36 C ATOM 193 CD GLN A 13 -0.400 -7.995 -4.731 1.00 1.32 C ATOM 194 OE1 GLN A 13 -1.188 -8.702 -5.355 1.00 1.74 O ATOM 195 NE2 GLN A 13 0.621 -7.460 -5.342 1.00 1.01 N ATOM 0 H GLN A 13 -0.969 -6.602 -0.491 1.00 1.98 H new ATOM 0 HA GLN A 13 -2.166 -9.230 -0.566 1.00 1.99 H new ATOM 0 HB2 GLN A 13 -0.626 -9.743 -2.622 1.00 1.75 H new ATOM 0 HB3 GLN A 13 -2.197 -9.017 -2.896 1.00 1.75 H new ATOM 0 HG2 GLN A 13 -1.133 -6.783 -3.138 1.00 1.36 H new ATOM 0 HG3 GLN A 13 0.441 -7.493 -2.838 1.00 1.36 H new ATOM 0 HE21 GLN A 13 1.275 -6.873 -4.824 1.00 1.01 H new ATOM 0 HE22 GLN A 13 0.765 -7.629 -6.338 1.00 1.01 H new ATOM 204 N GLU A 14 0.071 -10.363 -0.097 1.00 2.19 N ATOM 205 CA GLU A 14 1.168 -11.030 0.620 1.00 2.37 C ATOM 206 C GLU A 14 2.534 -10.963 -0.089 1.00 2.16 C ATOM 207 O GLU A 14 3.565 -11.253 0.527 1.00 2.36 O ATOM 208 CB GLU A 14 0.775 -12.478 0.948 1.00 2.68 C ATOM 209 CG GLU A 14 0.556 -13.369 -0.280 1.00 2.60 C ATOM 210 CD GLU A 14 -0.894 -13.348 -0.771 1.00 2.77 C ATOM 211 OE1 GLU A 14 -1.671 -14.266 -0.413 1.00 3.37 O ATOM 212 OE2 GLU A 14 -1.269 -12.426 -1.537 1.00 3.81 O ATOM 0 H GLU A 14 -0.562 -11.025 -0.546 1.00 2.19 H new ATOM 0 HA GLU A 14 1.313 -10.469 1.543 1.00 2.37 H new ATOM 0 HB2 GLU A 14 1.554 -12.921 1.569 1.00 2.68 H new ATOM 0 HB3 GLU A 14 -0.139 -12.468 1.542 1.00 2.68 H new ATOM 0 HG2 GLU A 14 1.213 -13.040 -1.085 1.00 2.60 H new ATOM 0 HG3 GLU A 14 0.839 -14.393 -0.036 1.00 2.60 H new ATOM 219 N SER A 15 2.556 -10.563 -1.363 1.00 1.87 N ATOM 220 CA SER A 15 3.782 -10.415 -2.161 1.00 1.84 C ATOM 221 C SER A 15 3.686 -9.275 -3.181 1.00 1.41 C ATOM 222 O SER A 15 2.579 -8.984 -3.639 1.00 1.28 O ATOM 223 CB SER A 15 4.163 -11.716 -2.886 1.00 2.24 C ATOM 224 OG SER A 15 3.038 -12.420 -3.391 1.00 2.38 O ATOM 0 H SER A 15 1.709 -10.328 -1.880 1.00 1.87 H new ATOM 0 HA SER A 15 4.565 -10.170 -1.444 1.00 1.84 H new ATOM 0 HB2 SER A 15 4.838 -11.482 -3.709 1.00 2.24 H new ATOM 0 HB3 SER A 15 4.710 -12.361 -2.199 1.00 2.24 H new ATOM 0 HG SER A 15 3.339 -13.236 -3.843 1.00 2.38 H new ATOM 230 N PRO A 16 4.823 -8.664 -3.579 1.00 1.48 N ATOM 231 CA PRO A 16 4.903 -7.585 -4.567 1.00 1.30 C ATOM 232 C PRO A 16 4.120 -7.847 -5.860 1.00 1.01 C ATOM 233 O PRO A 16 4.031 -8.990 -6.323 1.00 1.19 O ATOM 234 CB PRO A 16 6.392 -7.410 -4.872 1.00 1.80 C ATOM 235 CG PRO A 16 7.067 -7.841 -3.573 1.00 2.21 C ATOM 236 CD PRO A 16 6.158 -8.963 -3.076 1.00 2.03 C ATOM 0 HA PRO A 16 4.442 -6.689 -4.151 1.00 1.30 H new ATOM 0 HB2 PRO A 16 6.706 -8.028 -5.713 1.00 1.80 H new ATOM 0 HB3 PRO A 16 6.632 -6.378 -5.127 1.00 1.80 H new ATOM 0 HG2 PRO A 16 8.085 -8.191 -3.743 1.00 2.21 H new ATOM 0 HG3 PRO A 16 7.127 -7.021 -2.857 1.00 2.21 H new ATOM 0 HD2 PRO A 16 6.502 -9.931 -3.439 1.00 2.03 H new ATOM 0 HD3 PRO A 16 6.161 -9.012 -1.987 1.00 2.03 H new ATOM 244 N ASN A 17 3.616 -6.784 -6.492 1.00 0.98 N ATOM 245 CA ASN A 17 3.039 -6.837 -7.836 1.00 1.22 C ATOM 246 C ASN A 17 4.158 -6.783 -8.898 1.00 1.54 C ATOM 247 O ASN A 17 4.296 -5.810 -9.645 1.00 1.81 O ATOM 248 CB ASN A 17 1.970 -5.740 -7.997 1.00 1.19 C ATOM 249 CG ASN A 17 1.292 -5.826 -9.352 1.00 1.59 C ATOM 250 OD1 ASN A 17 1.258 -6.866 -10.000 1.00 2.36 O ATOM 251 ND2 ASN A 17 0.751 -4.744 -9.845 1.00 1.49 N ATOM 0 H ASN A 17 3.597 -5.852 -6.079 1.00 0.98 H new ATOM 0 HA ASN A 17 2.524 -7.786 -7.988 1.00 1.22 H new ATOM 0 HB2 ASN A 17 1.224 -5.837 -7.208 1.00 1.19 H new ATOM 0 HB3 ASN A 17 2.432 -4.759 -7.880 1.00 1.19 H new ATOM 0 HD21 ASN A 17 0.305 -4.769 -10.762 1.00 1.49 H new ATOM 0 HD22 ASN A 17 0.775 -3.874 -9.313 1.00 1.49 H new ATOM 258 N GLY A 18 5.000 -7.817 -8.913 1.00 1.70 N ATOM 259 CA GLY A 18 6.233 -7.870 -9.690 1.00 1.97 C ATOM 260 C GLY A 18 7.181 -6.752 -9.269 1.00 1.85 C ATOM 261 O GLY A 18 7.556 -6.641 -8.099 1.00 1.75 O ATOM 0 H GLY A 18 4.836 -8.664 -8.368 1.00 1.70 H new ATOM 0 HA2 GLY A 18 6.717 -8.837 -9.549 1.00 1.97 H new ATOM 0 HA3 GLY A 18 6.004 -7.780 -10.752 1.00 1.97 H new ATOM 265 N ALA A 19 7.516 -5.868 -10.207 1.00 2.09 N ATOM 266 CA ALA A 19 8.389 -4.721 -9.953 1.00 2.24 C ATOM 267 C ALA A 19 7.755 -3.616 -9.077 1.00 1.96 C ATOM 268 O ALA A 19 8.468 -2.683 -8.704 1.00 2.12 O ATOM 269 CB ALA A 19 8.860 -4.165 -11.301 1.00 2.77 C ATOM 0 H ALA A 19 7.188 -5.927 -11.171 1.00 2.09 H new ATOM 0 HA ALA A 19 9.235 -5.076 -9.364 1.00 2.24 H new ATOM 0 HB1 ALA A 19 9.513 -3.308 -11.133 1.00 2.77 H new ATOM 0 HB2 ALA A 19 9.407 -4.937 -11.842 1.00 2.77 H new ATOM 0 HB3 ALA A 19 7.996 -3.853 -11.888 1.00 2.77 H new ATOM 275 N LYS A 20 6.448 -3.687 -8.764 1.00 1.69 N ATOM 276 CA LYS A 20 5.701 -2.637 -8.053 1.00 1.51 C ATOM 277 C LYS A 20 5.294 -3.044 -6.628 1.00 1.40 C ATOM 278 O LYS A 20 4.613 -4.048 -6.422 1.00 1.46 O ATOM 279 CB LYS A 20 4.486 -2.184 -8.888 1.00 1.39 C ATOM 280 CG LYS A 20 4.864 -1.669 -10.292 1.00 1.54 C ATOM 281 CD LYS A 20 4.703 -2.727 -11.398 1.00 1.60 C ATOM 282 CE LYS A 20 5.303 -2.261 -12.730 1.00 1.82 C ATOM 283 NZ LYS A 20 4.451 -1.277 -13.440 1.00 2.04 N ATOM 0 H LYS A 20 5.871 -4.493 -9.004 1.00 1.69 H new ATOM 0 HA LYS A 20 6.376 -1.790 -7.933 1.00 1.51 H new ATOM 0 HB2 LYS A 20 3.793 -3.019 -8.990 1.00 1.39 H new ATOM 0 HB3 LYS A 20 3.959 -1.396 -8.350 1.00 1.39 H new ATOM 0 HG2 LYS A 20 4.244 -0.806 -10.533 1.00 1.54 H new ATOM 0 HG3 LYS A 20 5.898 -1.324 -10.278 1.00 1.54 H new ATOM 0 HD2 LYS A 20 5.186 -3.653 -11.087 1.00 1.60 H new ATOM 0 HD3 LYS A 20 3.645 -2.950 -11.535 1.00 1.60 H new ATOM 0 HE2 LYS A 20 6.282 -1.819 -12.545 1.00 1.82 H new ATOM 0 HE3 LYS A 20 5.461 -3.127 -13.373 1.00 1.82 H new ATOM 0 HZ1 LYS A 20 4.909 -1.001 -14.332 1.00 2.04 H new ATOM 0 HZ2 LYS A 20 3.525 -1.703 -13.644 1.00 2.04 H new ATOM 0 HZ3 LYS A 20 4.321 -0.436 -12.843 1.00 2.04 H new ATOM 297 N ARG A 21 5.655 -2.203 -5.655 1.00 1.32 N ATOM 298 CA ARG A 21 5.298 -2.255 -4.220 1.00 1.18 C ATOM 299 C ARG A 21 5.051 -0.826 -3.691 1.00 1.17 C ATOM 300 O ARG A 21 5.258 0.133 -4.437 1.00 1.52 O ATOM 301 CB ARG A 21 6.401 -3.053 -3.472 1.00 1.37 C ATOM 302 CG ARG A 21 7.267 -2.282 -2.460 1.00 1.15 C ATOM 303 CD ARG A 21 8.373 -3.173 -1.894 1.00 1.39 C ATOM 304 NE ARG A 21 8.846 -2.667 -0.592 1.00 1.46 N ATOM 305 CZ ARG A 21 9.799 -3.214 0.134 1.00 2.12 C ATOM 306 NH1 ARG A 21 10.473 -4.244 -0.285 1.00 2.98 N ATOM 307 NH2 ARG A 21 10.084 -2.751 1.311 1.00 2.34 N ATOM 0 H ARG A 21 6.252 -1.401 -5.858 1.00 1.32 H new ATOM 0 HA ARG A 21 4.361 -2.784 -4.048 1.00 1.18 H new ATOM 0 HB2 ARG A 21 5.922 -3.879 -2.946 1.00 1.37 H new ATOM 0 HB3 ARG A 21 7.064 -3.492 -4.218 1.00 1.37 H new ATOM 0 HG2 ARG A 21 7.709 -1.411 -2.944 1.00 1.15 H new ATOM 0 HG3 ARG A 21 6.641 -1.913 -1.648 1.00 1.15 H new ATOM 0 HD2 ARG A 21 8.001 -4.191 -1.779 1.00 1.39 H new ATOM 0 HD3 ARG A 21 9.206 -3.215 -2.596 1.00 1.39 H new ATOM 0 HE ARG A 21 8.400 -1.827 -0.225 1.00 1.46 H new ATOM 0 HH11 ARG A 21 10.269 -4.650 -1.198 1.00 2.98 H new ATOM 0 HH12 ARG A 21 11.206 -4.646 0.300 1.00 2.98 H new ATOM 0 HH21 ARG A 21 9.568 -1.954 1.684 1.00 2.34 H new ATOM 0 HH22 ARG A 21 10.824 -3.183 1.864 1.00 2.34 H new ATOM 321 N CYS A 22 4.640 -0.657 -2.431 1.00 1.00 N ATOM 322 CA CYS A 22 4.792 0.612 -1.701 1.00 1.20 C ATOM 323 C CYS A 22 6.273 0.915 -1.381 1.00 1.53 C ATOM 324 O CYS A 22 7.057 1.201 -2.283 1.00 2.67 O ATOM 325 CB CYS A 22 3.870 0.652 -0.470 1.00 1.15 C ATOM 326 SG CYS A 22 2.154 0.487 -0.924 1.00 1.35 S ATOM 0 H CYS A 22 4.192 -1.394 -1.886 1.00 1.00 H new ATOM 0 HA CYS A 22 4.467 1.425 -2.350 1.00 1.20 H new ATOM 0 HB2 CYS A 22 4.144 -0.150 0.215 1.00 1.15 H new ATOM 0 HB3 CYS A 22 4.016 1.591 0.064 1.00 1.15 H new ATOM 0 HG CYS A 22 1.417 0.524 0.146 1.00 1.35 H new ATOM 331 N GLY A 23 6.670 0.883 -0.108 1.00 0.96 N ATOM 332 CA GLY A 23 7.962 1.340 0.428 1.00 1.16 C ATOM 333 C GLY A 23 8.198 2.857 0.315 1.00 1.63 C ATOM 334 O GLY A 23 8.504 3.505 1.317 1.00 2.38 O ATOM 0 H GLY A 23 6.064 0.515 0.625 1.00 0.96 H new ATOM 0 HA2 GLY A 23 8.028 1.052 1.477 1.00 1.16 H new ATOM 0 HA3 GLY A 23 8.763 0.820 -0.097 1.00 1.16 H new ATOM 338 N THR A 24 7.973 3.436 -0.869 1.00 1.73 N ATOM 339 CA THR A 24 7.742 4.869 -1.106 1.00 2.61 C ATOM 340 C THR A 24 6.681 5.087 -2.199 1.00 2.08 C ATOM 341 O THR A 24 6.456 4.227 -3.061 1.00 2.34 O ATOM 342 CB THR A 24 9.040 5.637 -1.382 1.00 3.85 C ATOM 343 OG1 THR A 24 8.778 7.021 -1.314 1.00 5.60 O ATOM 344 CG2 THR A 24 9.642 5.324 -2.742 1.00 3.49 C ATOM 0 H THR A 24 7.945 2.893 -1.732 1.00 1.73 H new ATOM 0 HA THR A 24 7.344 5.289 -0.182 1.00 2.61 H new ATOM 0 HB THR A 24 9.761 5.326 -0.626 1.00 3.85 H new ATOM 0 HG1 THR A 24 9.604 7.519 -1.488 1.00 5.60 H new ATOM 0 HG21 THR A 24 10.558 5.899 -2.876 1.00 3.49 H new ATOM 0 HG22 THR A 24 9.870 4.260 -2.803 1.00 3.49 H new ATOM 0 HG23 THR A 24 8.930 5.588 -3.524 1.00 3.49 H new ATOM 352 N CYS A 25 5.987 6.222 -2.140 1.00 2.39 N ATOM 353 CA CYS A 25 4.816 6.566 -2.948 1.00 2.15 C ATOM 354 C CYS A 25 4.746 8.090 -3.196 1.00 2.33 C ATOM 355 O CYS A 25 5.751 8.797 -3.060 1.00 3.01 O ATOM 356 CB CYS A 25 3.609 6.001 -2.173 1.00 2.22 C ATOM 357 SG CYS A 25 2.026 6.337 -2.939 1.00 1.62 S ATOM 0 H CYS A 25 6.240 6.968 -1.492 1.00 2.39 H new ATOM 0 HA CYS A 25 4.848 6.136 -3.949 1.00 2.15 H new ATOM 0 HB2 CYS A 25 3.729 4.923 -2.071 1.00 2.22 H new ATOM 0 HB3 CYS A 25 3.609 6.419 -1.166 1.00 2.22 H new ATOM 0 HG CYS A 25 1.076 5.822 -2.216 1.00 1.62 H new ATOM 362 N ARG A 26 3.555 8.614 -3.515 1.00 2.09 N ATOM 363 CA ARG A 26 3.192 10.014 -3.253 1.00 2.33 C ATOM 364 C ARG A 26 3.298 10.285 -1.749 1.00 2.13 C ATOM 365 O ARG A 26 3.988 11.228 -1.377 1.00 2.39 O ATOM 366 CB ARG A 26 1.791 10.330 -3.822 1.00 2.80 C ATOM 367 CG ARG A 26 1.337 11.765 -3.489 1.00 3.99 C ATOM 368 CD ARG A 26 0.026 12.171 -4.175 1.00 4.69 C ATOM 369 NE ARG A 26 0.195 12.425 -5.618 1.00 4.77 N ATOM 370 CZ ARG A 26 -0.727 12.296 -6.555 1.00 5.34 C ATOM 371 NH1 ARG A 26 -1.961 11.969 -6.297 1.00 5.84 N ATOM 372 NH2 ARG A 26 -0.450 12.518 -7.807 1.00 6.17 N ATOM 0 H ARG A 26 2.813 8.077 -3.964 1.00 2.09 H new ATOM 0 HA ARG A 26 3.885 10.683 -3.763 1.00 2.33 H new ATOM 0 HB2 ARG A 26 1.801 10.196 -4.904 1.00 2.80 H new ATOM 0 HB3 ARG A 26 1.069 9.620 -3.420 1.00 2.80 H new ATOM 0 HG2 ARG A 26 1.216 11.857 -2.410 1.00 3.99 H new ATOM 0 HG3 ARG A 26 2.122 12.462 -3.782 1.00 3.99 H new ATOM 0 HD2 ARG A 26 -0.713 11.383 -4.033 1.00 4.69 H new ATOM 0 HD3 ARG A 26 -0.368 13.067 -3.696 1.00 4.69 H new ATOM 0 HE ARG A 26 1.119 12.732 -5.924 1.00 4.77 H new ATOM 0 HH11 ARG A 26 -2.253 11.800 -5.335 1.00 5.84 H new ATOM 0 HH12 ARG A 26 -2.635 11.882 -7.057 1.00 5.84 H new ATOM 0 HH21 ARG A 26 0.493 12.797 -8.079 1.00 6.17 H new ATOM 0 HH22 ARG A 26 -1.176 12.413 -8.516 1.00 6.17 H new ATOM 386 N GLN A 27 2.705 9.434 -0.904 1.00 1.99 N ATOM 387 CA GLN A 27 2.985 9.406 0.543 1.00 2.32 C ATOM 388 C GLN A 27 2.686 8.017 1.136 1.00 1.35 C ATOM 389 O GLN A 27 1.526 7.659 1.337 1.00 1.45 O ATOM 390 CB GLN A 27 2.145 10.437 1.332 1.00 3.87 C ATOM 391 CG GLN A 27 2.410 11.941 1.152 1.00 5.29 C ATOM 392 CD GLN A 27 3.769 12.457 1.632 1.00 6.80 C ATOM 393 OE1 GLN A 27 4.674 11.737 2.052 1.00 7.37 O ATOM 394 NE2 GLN A 27 3.950 13.757 1.607 1.00 8.21 N ATOM 0 H GLN A 27 2.016 8.743 -1.201 1.00 1.99 H new ATOM 0 HA GLN A 27 4.042 9.653 0.641 1.00 2.32 H new ATOM 0 HB2 GLN A 27 1.098 10.260 1.085 1.00 3.87 H new ATOM 0 HB3 GLN A 27 2.265 10.211 2.391 1.00 3.87 H new ATOM 0 HG2 GLN A 27 2.308 12.181 0.094 1.00 5.29 H new ATOM 0 HG3 GLN A 27 1.631 12.490 1.680 1.00 5.29 H new ATOM 0 HE21 GLN A 27 3.210 14.368 1.262 1.00 8.21 H new ATOM 0 HE22 GLN A 27 4.831 14.156 1.933 1.00 8.21 H new ATOM 403 N PHE A 28 3.733 7.263 1.481 1.00 1.44 N ATOM 404 CA PHE A 28 3.625 6.069 2.330 1.00 0.98 C ATOM 405 C PHE A 28 3.655 6.413 3.839 1.00 1.20 C ATOM 406 O PHE A 28 3.198 5.615 4.657 1.00 2.34 O ATOM 407 CB PHE A 28 4.739 5.086 1.928 1.00 0.99 C ATOM 408 CG PHE A 28 4.747 3.792 2.723 1.00 0.88 C ATOM 409 CD1 PHE A 28 3.699 2.860 2.573 1.00 1.38 C ATOM 410 CD2 PHE A 28 5.777 3.538 3.650 1.00 2.02 C ATOM 411 CE1 PHE A 28 3.667 1.700 3.367 1.00 1.37 C ATOM 412 CE2 PHE A 28 5.737 2.384 4.452 1.00 2.42 C ATOM 413 CZ PHE A 28 4.671 1.478 4.327 1.00 1.58 C ATOM 0 H PHE A 28 4.686 7.463 1.178 1.00 1.44 H new ATOM 0 HA PHE A 28 2.655 5.598 2.169 1.00 0.98 H new ATOM 0 HB2 PHE A 28 4.633 4.848 0.870 1.00 0.99 H new ATOM 0 HB3 PHE A 28 5.704 5.579 2.049 1.00 0.99 H new ATOM 0 HD1 PHE A 28 2.920 3.038 1.847 1.00 1.38 H new ATOM 0 HD2 PHE A 28 6.599 4.232 3.745 1.00 2.02 H new ATOM 0 HE1 PHE A 28 2.872 0.980 3.240 1.00 1.37 H new ATOM 0 HE2 PHE A 28 6.526 2.194 5.164 1.00 2.42 H new ATOM 0 HZ PHE A 28 4.622 0.610 4.968 1.00 1.58 H new ATOM 423 N ARG A 29 4.188 7.598 4.197 1.00 1.04 N ATOM 424 CA ARG A 29 4.325 8.142 5.568 1.00 1.20 C ATOM 425 C ARG A 29 4.768 7.060 6.580 1.00 1.18 C ATOM 426 O ARG A 29 3.989 6.682 7.466 1.00 1.30 O ATOM 427 CB ARG A 29 3.032 8.885 5.969 1.00 1.34 C ATOM 428 CG ARG A 29 3.224 9.823 7.170 1.00 2.39 C ATOM 429 CD ARG A 29 3.795 11.195 6.796 1.00 3.15 C ATOM 430 NE ARG A 29 2.740 12.109 6.323 1.00 3.51 N ATOM 431 CZ ARG A 29 2.562 13.367 6.668 1.00 4.69 C ATOM 432 NH1 ARG A 29 3.419 14.059 7.357 1.00 5.72 N ATOM 433 NH2 ARG A 29 1.475 13.974 6.319 1.00 5.37 N ATOM 0 H ARG A 29 4.557 8.241 3.497 1.00 1.04 H new ATOM 0 HA ARG A 29 5.131 8.876 5.582 1.00 1.20 H new ATOM 0 HB2 ARG A 29 2.673 9.463 5.118 1.00 1.34 H new ATOM 0 HB3 ARG A 29 2.259 8.154 6.206 1.00 1.34 H new ATOM 0 HG2 ARG A 29 2.264 9.962 7.668 1.00 2.39 H new ATOM 0 HG3 ARG A 29 3.890 9.346 7.889 1.00 2.39 H new ATOM 0 HD2 ARG A 29 4.294 11.631 7.662 1.00 3.15 H new ATOM 0 HD3 ARG A 29 4.550 11.076 6.019 1.00 3.15 H new ATOM 0 HE ARG A 29 2.073 11.724 5.654 1.00 3.51 H new ATOM 0 HH11 ARG A 29 4.292 13.630 7.664 1.00 5.72 H new ATOM 0 HH12 ARG A 29 3.219 15.031 7.591 1.00 5.72 H new ATOM 0 HH21 ARG A 29 0.764 13.478 5.781 1.00 5.37 H new ATOM 0 HH22 ARG A 29 1.328 14.949 6.582 1.00 5.37 H new ATOM 447 N PRO A 30 5.993 6.513 6.429 1.00 1.15 N ATOM 448 CA PRO A 30 6.452 5.345 7.179 1.00 1.23 C ATOM 449 C PRO A 30 6.388 5.551 8.707 1.00 1.36 C ATOM 450 O PRO A 30 6.570 6.675 9.185 1.00 1.52 O ATOM 451 CB PRO A 30 7.881 5.070 6.691 1.00 1.44 C ATOM 452 CG PRO A 30 8.341 6.407 6.114 1.00 1.41 C ATOM 453 CD PRO A 30 7.051 6.990 5.549 1.00 1.24 C ATOM 0 HA PRO A 30 5.799 4.491 6.998 1.00 1.23 H new ATOM 0 HB2 PRO A 30 8.526 4.745 7.508 1.00 1.44 H new ATOM 0 HB3 PRO A 30 7.900 4.283 5.937 1.00 1.44 H new ATOM 0 HG2 PRO A 30 8.775 7.050 6.879 1.00 1.41 H new ATOM 0 HG3 PRO A 30 9.098 6.275 5.341 1.00 1.41 H new ATOM 0 HD2 PRO A 30 7.087 8.079 5.532 1.00 1.24 H new ATOM 0 HD3 PRO A 30 6.887 6.660 4.523 1.00 1.24 H new ATOM 461 N PRO A 31 6.161 4.481 9.493 1.00 1.43 N ATOM 462 CA PRO A 31 6.274 3.076 9.086 1.00 1.45 C ATOM 463 C PRO A 31 5.055 2.482 8.360 1.00 1.30 C ATOM 464 O PRO A 31 5.222 1.477 7.665 1.00 1.36 O ATOM 465 CB PRO A 31 6.546 2.323 10.393 1.00 1.75 C ATOM 466 CG PRO A 31 5.822 3.158 11.444 1.00 1.78 C ATOM 467 CD PRO A 31 6.056 4.579 10.943 1.00 1.65 C ATOM 0 HA PRO A 31 7.061 2.985 8.337 1.00 1.45 H new ATOM 0 HB2 PRO A 31 6.162 1.304 10.356 1.00 1.75 H new ATOM 0 HB3 PRO A 31 7.614 2.254 10.601 1.00 1.75 H new ATOM 0 HG2 PRO A 31 4.761 2.915 11.497 1.00 1.78 H new ATOM 0 HG3 PRO A 31 6.235 3.005 12.441 1.00 1.78 H new ATOM 0 HD2 PRO A 31 5.234 5.235 11.231 1.00 1.65 H new ATOM 0 HD3 PRO A 31 6.965 5.000 11.373 1.00 1.65 H new ATOM 475 N SER A 32 3.839 3.026 8.522 1.00 1.24 N ATOM 476 CA SER A 32 2.621 2.288 8.138 1.00 1.33 C ATOM 477 C SER A 32 1.339 3.130 7.955 1.00 1.25 C ATOM 478 O SER A 32 0.276 2.714 8.428 1.00 1.44 O ATOM 479 CB SER A 32 2.418 1.121 9.134 1.00 1.63 C ATOM 480 OG SER A 32 2.512 1.507 10.496 1.00 1.78 O ATOM 0 H SER A 32 3.671 3.955 8.908 1.00 1.24 H new ATOM 0 HA SER A 32 2.795 1.914 7.129 1.00 1.33 H new ATOM 0 HB2 SER A 32 1.440 0.673 8.960 1.00 1.63 H new ATOM 0 HB3 SER A 32 3.162 0.350 8.932 1.00 1.63 H new ATOM 0 HG SER A 32 2.372 0.724 11.068 1.00 1.78 H new ATOM 486 N SER A 33 1.381 4.283 7.267 1.00 1.19 N ATOM 487 CA SER A 33 0.180 5.124 7.035 1.00 1.19 C ATOM 488 C SER A 33 0.099 5.734 5.621 1.00 1.05 C ATOM 489 O SER A 33 0.416 6.903 5.406 1.00 1.78 O ATOM 490 CB SER A 33 0.104 6.236 8.089 1.00 1.48 C ATOM 491 OG SER A 33 -0.049 5.708 9.399 1.00 1.96 O ATOM 0 H SER A 33 2.235 4.661 6.857 1.00 1.19 H new ATOM 0 HA SER A 33 -0.675 4.454 7.124 1.00 1.19 H new ATOM 0 HB2 SER A 33 1.009 6.842 8.044 1.00 1.48 H new ATOM 0 HB3 SER A 33 -0.733 6.896 7.862 1.00 1.48 H new ATOM 0 HG SER A 33 -0.092 6.444 10.045 1.00 1.96 H new ATOM 497 N CYS A 34 -0.427 4.977 4.657 1.00 0.80 N ATOM 498 CA CYS A 34 -0.710 5.457 3.294 1.00 0.70 C ATOM 499 C CYS A 34 -1.841 6.505 3.267 1.00 0.84 C ATOM 500 O CYS A 34 -2.789 6.425 4.051 1.00 1.05 O ATOM 501 CB CYS A 34 -1.034 4.245 2.406 1.00 0.87 C ATOM 502 SG CYS A 34 -1.927 4.685 0.902 1.00 0.86 S ATOM 0 H CYS A 34 -0.674 3.997 4.798 1.00 0.80 H new ATOM 0 HA CYS A 34 0.172 5.967 2.907 1.00 0.70 H new ATOM 0 HB2 CYS A 34 -0.105 3.742 2.136 1.00 0.87 H new ATOM 0 HB3 CYS A 34 -1.628 3.532 2.978 1.00 0.87 H new ATOM 0 HG CYS A 34 -2.142 3.615 0.196 1.00 0.86 H new ATOM 507 N ILE A 35 -1.774 7.461 2.335 1.00 0.99 N ATOM 508 CA ILE A 35 -2.826 8.477 2.092 1.00 1.26 C ATOM 509 C ILE A 35 -4.063 7.947 1.347 1.00 1.14 C ATOM 510 O ILE A 35 -5.107 8.602 1.319 1.00 1.33 O ATOM 511 CB ILE A 35 -2.257 9.696 1.343 1.00 1.66 C ATOM 512 CG1 ILE A 35 -1.542 9.287 0.036 1.00 2.53 C ATOM 513 CG2 ILE A 35 -1.373 10.513 2.299 1.00 2.36 C ATOM 514 CD1 ILE A 35 -1.273 10.483 -0.873 1.00 3.62 C ATOM 0 H ILE A 35 -0.974 7.560 1.711 1.00 0.99 H new ATOM 0 HA ILE A 35 -3.165 8.770 3.086 1.00 1.26 H new ATOM 0 HB ILE A 35 -3.076 10.339 1.021 1.00 1.66 H new ATOM 0 HG12 ILE A 35 -0.599 8.797 0.278 1.00 2.53 H new ATOM 0 HG13 ILE A 35 -2.152 8.558 -0.497 1.00 2.53 H new ATOM 0 HG21 ILE A 35 -0.968 11.377 1.772 1.00 2.36 H new ATOM 0 HG22 ILE A 35 -1.969 10.852 3.146 1.00 2.36 H new ATOM 0 HG23 ILE A 35 -0.553 9.891 2.658 1.00 2.36 H new ATOM 0 HD11 ILE A 35 -0.769 10.146 -1.779 1.00 3.62 H new ATOM 0 HD12 ILE A 35 -2.218 10.958 -1.139 1.00 3.62 H new ATOM 0 HD13 ILE A 35 -0.640 11.201 -0.352 1.00 3.62 H new ATOM 526 N THR A 36 -3.972 6.778 0.717 1.00 1.03 N ATOM 527 CA THR A 36 -5.002 6.237 -0.185 1.00 1.25 C ATOM 528 C THR A 36 -5.876 5.183 0.502 1.00 1.25 C ATOM 529 O THR A 36 -7.068 5.095 0.193 1.00 1.52 O ATOM 530 CB THR A 36 -4.321 5.681 -1.449 1.00 1.39 C ATOM 531 OG1 THR A 36 -3.562 6.706 -2.058 1.00 1.70 O ATOM 532 CG2 THR A 36 -5.280 5.184 -2.529 1.00 1.73 C ATOM 0 H THR A 36 -3.165 6.162 0.817 1.00 1.03 H new ATOM 0 HA THR A 36 -5.678 7.043 -0.469 1.00 1.25 H new ATOM 0 HB THR A 36 -3.729 4.836 -1.097 1.00 1.39 H new ATOM 0 HG1 THR A 36 -3.125 6.356 -2.862 1.00 1.70 H new ATOM 0 HG21 THR A 36 -4.709 4.812 -3.379 1.00 1.73 H new ATOM 0 HG22 THR A 36 -5.897 4.381 -2.126 1.00 1.73 H new ATOM 0 HG23 THR A 36 -5.920 6.005 -2.853 1.00 1.73 H new ATOM 540 N VAL A 37 -5.318 4.413 1.445 1.00 1.06 N ATOM 541 CA VAL A 37 -5.945 3.209 2.034 1.00 1.08 C ATOM 542 C VAL A 37 -5.883 3.189 3.570 1.00 1.05 C ATOM 543 O VAL A 37 -5.163 3.982 4.181 1.00 1.09 O ATOM 544 CB VAL A 37 -5.351 1.916 1.424 1.00 1.10 C ATOM 545 CG1 VAL A 37 -5.383 1.955 -0.112 1.00 2.96 C ATOM 546 CG2 VAL A 37 -3.910 1.633 1.857 1.00 2.13 C ATOM 0 H VAL A 37 -4.395 4.610 1.833 1.00 1.06 H new ATOM 0 HA VAL A 37 -7.003 3.252 1.776 1.00 1.08 H new ATOM 0 HB VAL A 37 -5.986 1.117 1.806 1.00 1.10 H new ATOM 0 HG11 VAL A 37 -4.959 1.032 -0.508 1.00 2.96 H new ATOM 0 HG12 VAL A 37 -6.414 2.056 -0.452 1.00 2.96 H new ATOM 0 HG13 VAL A 37 -4.799 2.804 -0.467 1.00 2.96 H new ATOM 0 HG21 VAL A 37 -3.564 0.711 1.389 1.00 2.13 H new ATOM 0 HG22 VAL A 37 -3.269 2.459 1.550 1.00 2.13 H new ATOM 0 HG23 VAL A 37 -3.870 1.527 2.941 1.00 2.13 H new ATOM 556 N GLU A 38 -6.664 2.316 4.214 1.00 1.03 N ATOM 557 CA GLU A 38 -6.723 2.171 5.680 1.00 1.14 C ATOM 558 C GLU A 38 -5.344 1.879 6.314 1.00 1.14 C ATOM 559 O GLU A 38 -4.460 1.292 5.681 1.00 1.28 O ATOM 560 CB GLU A 38 -7.783 1.120 6.090 1.00 1.25 C ATOM 561 CG GLU A 38 -7.337 -0.329 5.883 1.00 2.07 C ATOM 562 CD GLU A 38 -8.255 -1.352 6.565 1.00 3.06 C ATOM 563 OE1 GLU A 38 -8.319 -1.367 7.821 1.00 3.64 O ATOM 564 OE2 GLU A 38 -8.859 -2.195 5.863 1.00 4.21 O ATOM 0 H GLU A 38 -7.288 1.675 3.724 1.00 1.03 H new ATOM 0 HA GLU A 38 -7.033 3.136 6.080 1.00 1.14 H new ATOM 0 HB2 GLU A 38 -8.036 1.265 7.140 1.00 1.25 H new ATOM 0 HB3 GLU A 38 -8.693 1.294 5.516 1.00 1.25 H new ATOM 0 HG2 GLU A 38 -7.300 -0.541 4.814 1.00 2.07 H new ATOM 0 HG3 GLU A 38 -6.324 -0.448 6.267 1.00 2.07 H new ATOM 571 N SER A 39 -5.149 2.271 7.575 1.00 1.12 N ATOM 572 CA SER A 39 -3.932 1.975 8.350 1.00 1.06 C ATOM 573 C SER A 39 -4.200 0.952 9.471 1.00 1.33 C ATOM 574 O SER A 39 -5.323 0.900 9.987 1.00 1.64 O ATOM 575 CB SER A 39 -3.273 3.268 8.855 1.00 1.55 C ATOM 576 OG SER A 39 -4.129 4.040 9.679 1.00 2.37 O ATOM 0 H SER A 39 -5.839 2.811 8.098 1.00 1.12 H new ATOM 0 HA SER A 39 -3.213 1.499 7.683 1.00 1.06 H new ATOM 0 HB2 SER A 39 -2.371 3.016 9.413 1.00 1.55 H new ATOM 0 HB3 SER A 39 -2.962 3.869 8.000 1.00 1.55 H new ATOM 0 HG SER A 39 -3.659 4.848 9.973 1.00 2.37 H new ATOM 582 N PRO A 40 -3.208 0.128 9.872 1.00 1.51 N ATOM 583 CA PRO A 40 -1.831 0.058 9.364 1.00 1.39 C ATOM 584 C PRO A 40 -1.706 -0.573 7.964 1.00 1.32 C ATOM 585 O PRO A 40 -2.646 -1.186 7.460 1.00 1.72 O ATOM 586 CB PRO A 40 -1.074 -0.774 10.406 1.00 1.84 C ATOM 587 CG PRO A 40 -2.140 -1.726 10.939 1.00 2.47 C ATOM 588 CD PRO A 40 -3.397 -0.859 10.930 1.00 2.12 C ATOM 0 HA PRO A 40 -1.429 1.063 9.234 1.00 1.39 H new ATOM 0 HB2 PRO A 40 -0.239 -1.314 9.960 1.00 1.84 H new ATOM 0 HB3 PRO A 40 -0.662 -0.148 11.198 1.00 1.84 H new ATOM 0 HG2 PRO A 40 -2.250 -2.606 10.306 1.00 2.47 H new ATOM 0 HG3 PRO A 40 -1.901 -2.082 11.941 1.00 2.47 H new ATOM 0 HD2 PRO A 40 -4.285 -1.464 10.743 1.00 2.12 H new ATOM 0 HD3 PRO A 40 -3.540 -0.372 11.895 1.00 2.12 H new ATOM 596 N ILE A 41 -0.526 -0.429 7.352 1.00 1.12 N ATOM 597 CA ILE A 41 -0.117 -1.052 6.081 1.00 1.11 C ATOM 598 C ILE A 41 1.347 -1.543 6.155 1.00 1.12 C ATOM 599 O ILE A 41 2.210 -0.873 6.731 1.00 1.15 O ATOM 600 CB ILE A 41 -0.370 -0.082 4.893 1.00 1.11 C ATOM 601 CG1 ILE A 41 0.013 -0.742 3.548 1.00 1.97 C ATOM 602 CG2 ILE A 41 0.328 1.279 5.080 1.00 1.40 C ATOM 603 CD1 ILE A 41 -0.390 0.052 2.298 1.00 3.16 C ATOM 0 H ILE A 41 0.211 0.155 7.748 1.00 1.12 H new ATOM 0 HA ILE A 41 -0.731 -1.935 5.904 1.00 1.11 H new ATOM 0 HB ILE A 41 -1.440 0.126 4.873 1.00 1.11 H new ATOM 0 HG12 ILE A 41 1.092 -0.896 3.530 1.00 1.97 H new ATOM 0 HG13 ILE A 41 -0.450 -1.727 3.499 1.00 1.97 H new ATOM 0 HG21 ILE A 41 0.118 1.917 4.221 1.00 1.40 H new ATOM 0 HG22 ILE A 41 -0.043 1.757 5.987 1.00 1.40 H new ATOM 0 HG23 ILE A 41 1.404 1.127 5.164 1.00 1.40 H new ATOM 0 HD11 ILE A 41 -0.079 -0.491 1.406 1.00 3.16 H new ATOM 0 HD12 ILE A 41 -1.472 0.184 2.284 1.00 3.16 H new ATOM 0 HD13 ILE A 41 0.094 1.028 2.315 1.00 3.16 H new ATOM 615 N SER A 42 1.639 -2.711 5.574 1.00 1.18 N ATOM 616 CA SER A 42 3.001 -3.269 5.454 1.00 1.23 C ATOM 617 C SER A 42 3.796 -2.624 4.307 1.00 1.11 C ATOM 618 O SER A 42 3.215 -2.230 3.301 1.00 1.25 O ATOM 619 CB SER A 42 2.939 -4.789 5.275 1.00 1.48 C ATOM 620 OG SER A 42 2.339 -5.379 6.416 1.00 2.44 O ATOM 0 H SER A 42 0.924 -3.312 5.164 1.00 1.18 H new ATOM 0 HA SER A 42 3.529 -3.038 6.379 1.00 1.23 H new ATOM 0 HB2 SER A 42 2.366 -5.037 4.381 1.00 1.48 H new ATOM 0 HB3 SER A 42 3.943 -5.189 5.131 1.00 1.48 H new ATOM 0 HG SER A 42 2.299 -6.351 6.299 1.00 2.44 H new ATOM 626 N GLU A 43 5.128 -2.524 4.408 1.00 1.02 N ATOM 627 CA GLU A 43 5.946 -1.742 3.458 1.00 0.91 C ATOM 628 C GLU A 43 6.155 -2.388 2.072 1.00 0.76 C ATOM 629 O GLU A 43 6.679 -1.740 1.164 1.00 0.82 O ATOM 630 CB GLU A 43 7.259 -1.293 4.121 1.00 1.14 C ATOM 631 CG GLU A 43 8.166 -2.446 4.554 1.00 1.21 C ATOM 632 CD GLU A 43 9.413 -1.950 5.299 1.00 2.04 C ATOM 633 OE1 GLU A 43 10.384 -1.478 4.657 1.00 2.49 O ATOM 634 OE2 GLU A 43 9.461 -2.065 6.543 1.00 3.50 O ATOM 0 H GLU A 43 5.670 -2.978 5.143 1.00 1.02 H new ATOM 0 HA GLU A 43 5.358 -0.856 3.220 1.00 0.91 H new ATOM 0 HB2 GLU A 43 7.806 -0.656 3.425 1.00 1.14 H new ATOM 0 HB3 GLU A 43 7.023 -0.683 4.993 1.00 1.14 H new ATOM 0 HG2 GLU A 43 7.606 -3.125 5.197 1.00 1.21 H new ATOM 0 HG3 GLU A 43 8.471 -3.016 3.677 1.00 1.21 H new ATOM 641 N ASN A 44 5.682 -3.621 1.869 1.00 0.87 N ATOM 642 CA ASN A 44 5.444 -4.194 0.540 1.00 1.04 C ATOM 643 C ASN A 44 4.126 -3.675 -0.073 1.00 1.44 C ATOM 644 O ASN A 44 4.144 -3.173 -1.196 1.00 2.85 O ATOM 645 CB ASN A 44 5.574 -5.730 0.592 1.00 1.40 C ATOM 646 CG ASN A 44 4.899 -6.412 1.764 1.00 1.75 C ATOM 647 OD1 ASN A 44 3.909 -5.963 2.328 1.00 2.72 O ATOM 648 ND2 ASN A 44 5.464 -7.509 2.194 1.00 2.06 N ATOM 0 H ASN A 44 5.451 -4.257 2.632 1.00 0.87 H new ATOM 0 HA ASN A 44 6.216 -3.852 -0.150 1.00 1.04 H new ATOM 0 HB2 ASN A 44 5.162 -6.141 -0.329 1.00 1.40 H new ATOM 0 HB3 ASN A 44 6.634 -5.985 0.609 1.00 1.40 H new ATOM 0 HD21 ASN A 44 5.081 -7.997 3.004 1.00 2.06 H new ATOM 0 HD22 ASN A 44 6.288 -7.878 1.720 1.00 2.06 H new ATOM 655 N GLY A 45 3.023 -3.678 0.682 1.00 0.99 N ATOM 656 CA GLY A 45 1.806 -2.902 0.403 1.00 1.64 C ATOM 657 C GLY A 45 1.194 -3.145 -0.984 1.00 1.28 C ATOM 658 O GLY A 45 0.738 -4.258 -1.264 1.00 1.75 O ATOM 0 H GLY A 45 2.948 -4.238 1.531 1.00 0.99 H new ATOM 0 HA2 GLY A 45 1.059 -3.138 1.161 1.00 1.64 H new ATOM 0 HA3 GLY A 45 2.037 -1.841 0.502 1.00 1.64 H new ATOM 662 N TRP A 46 1.266 -2.110 -1.829 1.00 1.14 N ATOM 663 CA TRP A 46 0.662 -1.905 -3.154 1.00 0.86 C ATOM 664 C TRP A 46 -0.856 -1.649 -3.153 1.00 0.95 C ATOM 665 O TRP A 46 -1.625 -2.353 -2.496 1.00 1.20 O ATOM 666 CB TRP A 46 1.075 -3.010 -4.136 1.00 0.85 C ATOM 667 CG TRP A 46 0.658 -2.812 -5.558 1.00 0.95 C ATOM 668 CD1 TRP A 46 1.373 -2.190 -6.521 1.00 1.29 C ATOM 669 CD2 TRP A 46 -0.601 -3.206 -6.184 1.00 1.14 C ATOM 670 NE1 TRP A 46 0.641 -2.161 -7.691 1.00 1.52 N ATOM 671 CE2 TRP A 46 -0.593 -2.750 -7.536 1.00 1.36 C ATOM 672 CE3 TRP A 46 -1.760 -3.873 -5.734 1.00 1.44 C ATOM 673 CZ2 TRP A 46 -1.688 -2.929 -8.396 1.00 1.60 C ATOM 674 CZ3 TRP A 46 -2.878 -4.022 -6.577 1.00 1.78 C ATOM 675 CH2 TRP A 46 -2.843 -3.561 -7.906 1.00 1.76 C ATOM 0 H TRP A 46 1.818 -1.293 -1.568 1.00 1.14 H new ATOM 0 HA TRP A 46 1.078 -0.963 -3.510 1.00 0.86 H new ATOM 0 HB2 TRP A 46 2.160 -3.108 -4.107 1.00 0.85 H new ATOM 0 HB3 TRP A 46 0.660 -3.955 -3.785 1.00 0.85 H new ATOM 0 HD1 TRP A 46 2.364 -1.779 -6.395 1.00 1.29 H new ATOM 0 HE1 TRP A 46 0.974 -1.753 -8.564 1.00 1.52 H new ATOM 0 HE3 TRP A 46 -1.790 -4.274 -4.732 1.00 1.44 H new ATOM 0 HZ2 TRP A 46 -1.643 -2.586 -9.419 1.00 1.60 H new ATOM 0 HZ3 TRP A 46 -3.772 -4.495 -6.199 1.00 1.78 H new ATOM 0 HH2 TRP A 46 -3.702 -3.693 -8.548 1.00 1.76 H new ATOM 686 N CYS A 47 -1.281 -0.676 -3.972 1.00 0.92 N ATOM 687 CA CYS A 47 -2.678 -0.400 -4.310 1.00 1.00 C ATOM 688 C CYS A 47 -2.920 -0.391 -5.824 1.00 0.86 C ATOM 689 O CYS A 47 -2.008 -0.133 -6.616 1.00 1.19 O ATOM 690 CB CYS A 47 -3.109 0.944 -3.704 1.00 1.30 C ATOM 691 SG CYS A 47 -2.397 2.420 -4.504 1.00 1.37 S ATOM 0 H CYS A 47 -0.633 -0.037 -4.433 1.00 0.92 H new ATOM 0 HA CYS A 47 -3.279 -1.206 -3.889 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -4.196 1.014 -3.751 1.00 1.30 H new ATOM 0 HB3 CYS A 47 -2.834 0.954 -2.649 1.00 1.30 H new ATOM 0 HG CYS A 47 -2.834 3.490 -3.909 1.00 1.37 H new ATOM 696 N ARG A 48 -4.197 -0.547 -6.201 1.00 0.89 N ATOM 697 CA ARG A 48 -4.776 -0.471 -7.565 1.00 1.06 C ATOM 698 C ARG A 48 -4.682 0.917 -8.246 1.00 1.33 C ATOM 699 O ARG A 48 -5.554 1.294 -9.031 1.00 1.65 O ATOM 700 CB ARG A 48 -6.226 -1.007 -7.502 1.00 1.31 C ATOM 701 CG ARG A 48 -6.296 -2.513 -7.190 1.00 1.72 C ATOM 702 CD ARG A 48 -7.683 -2.940 -6.696 1.00 2.80 C ATOM 703 NE ARG A 48 -7.718 -4.394 -6.462 1.00 3.63 N ATOM 704 CZ ARG A 48 -8.447 -5.085 -5.607 1.00 4.77 C ATOM 705 NH1 ARG A 48 -9.251 -4.536 -4.745 1.00 5.47 N ATOM 706 NH2 ARG A 48 -8.359 -6.378 -5.582 1.00 5.73 N ATOM 0 H ARG A 48 -4.918 -0.747 -5.507 1.00 0.89 H new ATOM 0 HA ARG A 48 -4.166 -1.096 -8.217 1.00 1.06 H new ATOM 0 HB2 ARG A 48 -6.778 -0.457 -6.740 1.00 1.31 H new ATOM 0 HB3 ARG A 48 -6.720 -0.815 -8.454 1.00 1.31 H new ATOM 0 HG2 ARG A 48 -6.041 -3.080 -8.086 1.00 1.72 H new ATOM 0 HG3 ARG A 48 -5.551 -2.760 -6.434 1.00 1.72 H new ATOM 0 HD2 ARG A 48 -7.927 -2.411 -5.775 1.00 2.80 H new ATOM 0 HD3 ARG A 48 -8.439 -2.665 -7.432 1.00 2.80 H new ATOM 0 HE ARG A 48 -7.088 -4.946 -7.045 1.00 3.63 H new ATOM 0 HH11 ARG A 48 -9.342 -3.521 -4.707 1.00 5.47 H new ATOM 0 HH12 ARG A 48 -9.791 -5.121 -4.107 1.00 5.47 H new ATOM 0 HH21 ARG A 48 -7.727 -6.859 -6.222 1.00 5.73 H new ATOM 0 HH22 ARG A 48 -8.922 -6.915 -4.922 1.00 5.73 H new ATOM 720 N LEU A 49 -3.636 1.696 -7.949 1.00 1.72 N ATOM 721 CA LEU A 49 -3.297 2.976 -8.591 1.00 2.33 C ATOM 722 C LEU A 49 -4.444 4.011 -8.551 1.00 2.41 C ATOM 723 O LEU A 49 -4.592 4.822 -9.462 1.00 3.44 O ATOM 724 CB LEU A 49 -2.705 2.691 -9.996 1.00 4.68 C ATOM 725 CG LEU A 49 -1.918 3.831 -10.684 1.00 5.97 C ATOM 726 CD1 LEU A 49 -0.667 4.244 -9.906 1.00 6.67 C ATOM 727 CD2 LEU A 49 -1.476 3.370 -12.073 1.00 7.76 C ATOM 0 H LEU A 49 -2.970 1.441 -7.220 1.00 1.72 H new ATOM 0 HA LEU A 49 -2.524 3.479 -8.010 1.00 2.33 H new ATOM 0 HB2 LEU A 49 -2.044 1.828 -9.914 1.00 4.68 H new ATOM 0 HB3 LEU A 49 -3.525 2.403 -10.654 1.00 4.68 H new ATOM 0 HG LEU A 49 -2.587 4.690 -10.734 1.00 5.97 H new ATOM 0 HD11 LEU A 49 -0.157 5.047 -10.438 1.00 6.67 H new ATOM 0 HD12 LEU A 49 -0.954 4.591 -8.913 1.00 6.67 H new ATOM 0 HD13 LEU A 49 0.002 3.389 -9.812 1.00 6.67 H new ATOM 0 HD21 LEU A 49 -0.921 4.170 -12.562 1.00 7.76 H new ATOM 0 HD22 LEU A 49 -0.839 2.491 -11.979 1.00 7.76 H new ATOM 0 HD23 LEU A 49 -2.353 3.120 -12.670 1.00 7.76 H new