USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 399 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 42 SER OG : rot -137:sc= 1.23 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.06 K(o=2.3,f=-4!) USER MOD Single : A 1 VAL N :NH3+ -117:sc=0.000733 (180deg=-0.21) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 136:sc= 0.134 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= 0.16 (180deg=0.12) USER MOD Single : A 6 SER OG : rot 180:sc= 0.319 USER MOD Single : A 7 HIS : no HD1:sc= -0.869 K(o=-0.87,f=-0.037) 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= 0.368 K(o=0.37,f=-0.27) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.42 K(o=1.4,f=-2.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.24 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) 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 36 THR OG1 : rot 115:sc= 1.42 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0342 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -109:sc= 1.28 (180deg=1.02) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.186 7.747 -18.858 1.00 9.85 N ATOM 2 CA VAL A 1 1.516 7.250 -17.634 1.00 8.68 C ATOM 3 C VAL A 1 0.628 6.064 -17.982 1.00 7.96 C ATOM 4 O VAL A 1 -0.076 6.099 -18.992 1.00 8.37 O ATOM 5 CB VAL A 1 0.734 8.361 -16.911 1.00 7.94 C ATOM 6 CG1 VAL A 1 -0.111 7.843 -15.736 1.00 7.40 C ATOM 7 CG2 VAL A 1 1.712 9.397 -16.341 1.00 9.03 C ATOM 0 H1 VAL A 1 3.215 7.635 -18.760 1.00 9.85 H new ATOM 0 H2 VAL A 1 1.855 7.203 -19.680 1.00 9.85 H new ATOM 0 H3 VAL A 1 1.958 8.753 -18.994 1.00 9.85 H new ATOM 0 HA VAL A 1 2.282 6.917 -16.933 1.00 8.68 H new ATOM 0 HB VAL A 1 0.066 8.791 -17.658 1.00 7.94 H new ATOM 0 HG11 VAL A 1 -0.636 8.677 -15.270 1.00 7.40 H new ATOM 0 HG12 VAL A 1 -0.836 7.116 -16.102 1.00 7.40 H new ATOM 0 HG13 VAL A 1 0.540 7.368 -15.001 1.00 7.40 H new ATOM 0 HG21 VAL A 1 1.154 10.182 -15.830 1.00 9.03 H new ATOM 0 HG22 VAL A 1 2.385 8.912 -15.634 1.00 9.03 H new ATOM 0 HG23 VAL A 1 2.293 9.835 -17.153 1.00 9.03 H new ATOM 19 N THR A 2 0.642 5.014 -17.158 1.00 7.19 N ATOM 20 CA THR A 2 -0.152 3.781 -17.317 1.00 6.54 C ATOM 21 C THR A 2 -0.869 3.390 -16.014 1.00 5.78 C ATOM 22 O THR A 2 -0.372 3.673 -14.919 1.00 5.76 O ATOM 23 CB THR A 2 0.763 2.662 -17.841 1.00 6.89 C ATOM 24 OG1 THR A 2 0.017 1.547 -18.257 1.00 7.02 O ATOM 25 CG2 THR A 2 1.786 2.148 -16.832 1.00 7.45 C ATOM 0 H THR A 2 1.230 4.993 -16.325 1.00 7.19 H new ATOM 0 HA THR A 2 -0.944 3.954 -18.046 1.00 6.54 H new ATOM 0 HB THR A 2 1.296 3.133 -18.667 1.00 6.89 H new ATOM 0 HG1 THR A 2 0.624 0.852 -18.587 1.00 7.02 H new ATOM 0 HG21 THR A 2 2.386 1.362 -17.290 1.00 7.45 H new ATOM 0 HG22 THR A 2 2.436 2.967 -16.524 1.00 7.45 H new ATOM 0 HG23 THR A 2 1.268 1.748 -15.960 1.00 7.45 H new ATOM 33 N LYS A 3 -2.037 2.733 -16.102 1.00 5.31 N ATOM 34 CA LYS A 3 -2.822 2.310 -14.927 1.00 4.67 C ATOM 35 C LYS A 3 -2.187 1.112 -14.223 1.00 4.21 C ATOM 36 O LYS A 3 -1.813 0.132 -14.876 1.00 4.29 O ATOM 37 CB LYS A 3 -4.279 2.034 -15.330 1.00 4.80 C ATOM 38 CG LYS A 3 -5.128 1.472 -14.176 1.00 4.72 C ATOM 39 CD LYS A 3 -6.611 1.458 -14.553 1.00 5.11 C ATOM 40 CE LYS A 3 -7.483 0.909 -13.419 1.00 5.38 C ATOM 41 NZ LYS A 3 -7.579 -0.569 -13.418 1.00 6.82 N ATOM 0 H LYS A 3 -2.466 2.479 -16.992 1.00 5.31 H new ATOM 0 HA LYS A 3 -2.822 3.127 -14.205 1.00 4.67 H new ATOM 0 HB2 LYS A 3 -4.732 2.958 -15.690 1.00 4.80 H new ATOM 0 HB3 LYS A 3 -4.293 1.328 -16.160 1.00 4.80 H new ATOM 0 HG2 LYS A 3 -4.799 0.461 -13.935 1.00 4.72 H new ATOM 0 HG3 LYS A 3 -4.981 2.077 -13.281 1.00 4.72 H new ATOM 0 HD2 LYS A 3 -6.932 2.470 -14.801 1.00 5.11 H new ATOM 0 HD3 LYS A 3 -6.753 0.850 -15.447 1.00 5.11 H new ATOM 0 HE2 LYS A 3 -7.076 1.241 -12.464 1.00 5.38 H new ATOM 0 HE3 LYS A 3 -8.484 1.331 -13.503 1.00 5.38 H new ATOM 0 HZ1 LYS A 3 -7.471 -0.923 -12.446 1.00 6.82 H new ATOM 0 HZ2 LYS A 3 -8.506 -0.857 -13.791 1.00 6.82 H new ATOM 0 HZ3 LYS A 3 -6.827 -0.966 -14.016 1.00 6.82 H new ATOM 55 N LYS A 4 -2.111 1.180 -12.894 1.00 3.77 N ATOM 56 CA LYS A 4 -1.524 0.156 -12.014 1.00 3.36 C ATOM 57 C LYS A 4 -2.446 -1.032 -11.726 1.00 2.92 C ATOM 58 O LYS A 4 -3.628 -1.043 -12.077 1.00 2.93 O ATOM 59 CB LYS A 4 -1.057 0.861 -10.724 1.00 3.22 C ATOM 60 CG LYS A 4 0.187 1.718 -11.029 1.00 3.62 C ATOM 61 CD LYS A 4 1.473 1.240 -10.355 1.00 3.70 C ATOM 62 CE LYS A 4 1.763 -0.247 -10.588 1.00 4.71 C ATOM 63 NZ LYS A 4 3.060 -0.650 -10.015 1.00 5.32 N ATOM 0 H LYS A 4 -2.470 1.981 -12.375 1.00 3.77 H new ATOM 0 HA LYS A 4 -0.679 -0.300 -12.530 1.00 3.36 H new ATOM 0 HB2 LYS A 4 -1.856 1.488 -10.330 1.00 3.22 H new ATOM 0 HB3 LYS A 4 -0.824 0.122 -9.957 1.00 3.22 H new ATOM 0 HG2 LYS A 4 0.343 1.736 -12.108 1.00 3.62 H new ATOM 0 HG3 LYS A 4 -0.010 2.744 -10.718 1.00 3.62 H new ATOM 0 HD2 LYS A 4 2.311 1.829 -10.728 1.00 3.70 H new ATOM 0 HD3 LYS A 4 1.404 1.426 -9.283 1.00 3.70 H new ATOM 0 HE2 LYS A 4 0.968 -0.846 -10.144 1.00 4.71 H new ATOM 0 HE3 LYS A 4 1.759 -0.455 -11.658 1.00 4.71 H new ATOM 0 HZ1 LYS A 4 3.314 -1.597 -10.363 1.00 5.32 H new ATOM 0 HZ2 LYS A 4 3.792 0.032 -10.300 1.00 5.32 H new ATOM 0 HZ3 LYS A 4 2.990 -0.670 -8.978 1.00 5.32 H new ATOM 77 N ALA A 5 -1.871 -2.040 -11.080 1.00 2.61 N ATOM 78 CA ALA A 5 -2.605 -3.126 -10.430 1.00 2.12 C ATOM 79 C ALA A 5 -3.508 -2.587 -9.303 1.00 1.85 C ATOM 80 O ALA A 5 -3.162 -1.597 -8.651 1.00 1.96 O ATOM 81 CB ALA A 5 -1.589 -4.126 -9.866 1.00 1.98 C ATOM 0 H ALA A 5 -0.859 -2.129 -10.990 1.00 2.61 H new ATOM 0 HA ALA A 5 -3.250 -3.616 -11.160 1.00 2.12 H new ATOM 0 HB1 ALA A 5 -2.117 -4.944 -9.377 1.00 1.98 H new ATOM 0 HB2 ALA A 5 -0.979 -4.522 -10.678 1.00 1.98 H new ATOM 0 HB3 ALA A 5 -0.948 -3.624 -9.142 1.00 1.98 H new ATOM 87 N SER A 6 -4.647 -3.235 -9.038 1.00 1.60 N ATOM 88 CA SER A 6 -5.511 -2.819 -7.933 1.00 1.53 C ATOM 89 C SER A 6 -4.958 -3.231 -6.571 1.00 1.08 C ATOM 90 O SER A 6 -4.295 -4.256 -6.426 1.00 0.67 O ATOM 91 CB SER A 6 -6.970 -3.254 -8.109 1.00 1.61 C ATOM 92 OG SER A 6 -7.201 -4.614 -7.805 1.00 1.16 O ATOM 0 H SER A 6 -4.987 -4.038 -9.566 1.00 1.60 H new ATOM 0 HA SER A 6 -5.512 -1.729 -7.962 1.00 1.53 H new ATOM 0 HB2 SER A 6 -7.603 -2.637 -7.471 1.00 1.61 H new ATOM 0 HB3 SER A 6 -7.274 -3.065 -9.139 1.00 1.61 H new ATOM 0 HG SER A 6 -8.150 -4.822 -7.937 1.00 1.16 H new ATOM 98 N HIS A 7 -5.311 -2.454 -5.548 1.00 1.25 N ATOM 99 CA HIS A 7 -5.138 -2.782 -4.125 1.00 0.95 C ATOM 100 C HIS A 7 -5.669 -4.185 -3.761 1.00 0.95 C ATOM 101 O HIS A 7 -5.121 -4.848 -2.879 1.00 1.05 O ATOM 102 CB HIS A 7 -5.871 -1.695 -3.317 1.00 1.47 C ATOM 103 CG HIS A 7 -7.271 -1.411 -3.812 1.00 1.68 C ATOM 104 ND1 HIS A 7 -8.402 -2.172 -3.506 1.00 1.82 N ATOM 105 CD2 HIS A 7 -7.609 -0.476 -4.750 1.00 1.97 C ATOM 106 CE1 HIS A 7 -9.388 -1.686 -4.282 1.00 2.17 C ATOM 107 NE2 HIS A 7 -8.943 -0.662 -5.025 1.00 2.26 N ATOM 0 H HIS A 7 -5.743 -1.541 -5.689 1.00 1.25 H new ATOM 0 HA HIS A 7 -4.074 -2.805 -3.890 1.00 0.95 H new ATOM 0 HB2 HIS A 7 -5.920 -2.002 -2.272 1.00 1.47 H new ATOM 0 HB3 HIS A 7 -5.289 -0.774 -3.352 1.00 1.47 H new ATOM 0 HD2 HIS A 7 -6.956 0.264 -5.189 1.00 1.97 H new ATOM 0 HE1 HIS A 7 -10.398 -2.068 -4.304 1.00 2.17 H new ATOM 0 HE2 HIS A 7 -9.499 -0.115 -5.682 1.00 2.26 H new ATOM 115 N LYS A 8 -6.701 -4.650 -4.476 1.00 1.26 N ATOM 116 CA LYS A 8 -7.334 -5.968 -4.331 1.00 1.44 C ATOM 117 C LYS A 8 -6.489 -7.101 -4.910 1.00 1.10 C ATOM 118 O LYS A 8 -6.139 -8.024 -4.179 1.00 1.43 O ATOM 119 CB LYS A 8 -8.723 -5.909 -4.971 1.00 1.82 C ATOM 120 CG LYS A 8 -9.601 -7.107 -4.599 1.00 2.10 C ATOM 121 CD LYS A 8 -10.154 -6.987 -3.169 1.00 3.14 C ATOM 122 CE LYS A 8 -11.357 -7.897 -2.914 1.00 3.89 C ATOM 123 NZ LYS A 8 -10.979 -9.303 -2.657 1.00 4.03 N ATOM 0 H LYS A 8 -7.139 -4.090 -5.207 1.00 1.26 H new ATOM 0 HA LYS A 8 -7.425 -6.198 -3.269 1.00 1.44 H new ATOM 0 HB2 LYS A 8 -9.221 -4.990 -4.662 1.00 1.82 H new ATOM 0 HB3 LYS A 8 -8.617 -5.865 -6.055 1.00 1.82 H new ATOM 0 HG2 LYS A 8 -10.429 -7.184 -5.304 1.00 2.10 H new ATOM 0 HG3 LYS A 8 -9.020 -8.025 -4.688 1.00 2.10 H new ATOM 0 HD2 LYS A 8 -9.364 -7.231 -2.458 1.00 3.14 H new ATOM 0 HD3 LYS A 8 -10.442 -5.952 -2.983 1.00 3.14 H new ATOM 0 HE2 LYS A 8 -11.918 -7.516 -2.060 1.00 3.89 H new ATOM 0 HE3 LYS A 8 -12.023 -7.858 -3.776 1.00 3.89 H new ATOM 0 HZ1 LYS A 8 -11.836 -9.868 -2.492 1.00 4.03 H new ATOM 0 HZ2 LYS A 8 -10.468 -9.681 -3.480 1.00 4.03 H new ATOM 0 HZ3 LYS A 8 -10.366 -9.350 -1.818 1.00 4.03 H new ATOM 137 N ASP A 9 -6.121 -7.017 -6.187 1.00 0.69 N ATOM 138 CA ASP A 9 -5.189 -7.929 -6.864 1.00 0.73 C ATOM 139 C ASP A 9 -3.813 -7.980 -6.156 1.00 1.00 C ATOM 140 O ASP A 9 -3.232 -9.054 -5.973 1.00 1.53 O ATOM 141 CB ASP A 9 -5.037 -7.447 -8.319 1.00 0.75 C ATOM 142 CG ASP A 9 -6.074 -8.029 -9.288 1.00 1.54 C ATOM 143 OD1 ASP A 9 -6.044 -9.248 -9.581 1.00 2.48 O ATOM 144 OD2 ASP A 9 -6.922 -7.263 -9.804 1.00 2.51 O ATOM 0 H ASP A 9 -6.474 -6.287 -6.805 1.00 0.69 H new ATOM 0 HA ASP A 9 -5.587 -8.943 -6.834 1.00 0.73 H new ATOM 0 HB2 ASP A 9 -5.109 -6.360 -8.339 1.00 0.75 H new ATOM 0 HB3 ASP A 9 -4.040 -7.707 -8.673 1.00 0.75 H new ATOM 149 N ALA A 10 -3.322 -6.833 -5.675 1.00 0.74 N ATOM 150 CA ALA A 10 -2.107 -6.707 -4.863 1.00 1.01 C ATOM 151 C ALA A 10 -2.262 -7.180 -3.405 1.00 1.30 C ATOM 152 O ALA A 10 -1.282 -7.214 -2.660 1.00 1.61 O ATOM 153 CB ALA A 10 -1.653 -5.248 -4.921 1.00 0.78 C ATOM 0 H ALA A 10 -3.775 -5.936 -5.846 1.00 0.74 H new ATOM 0 HA ALA A 10 -1.355 -7.374 -5.285 1.00 1.01 H new ATOM 0 HB1 ALA A 10 -0.749 -5.124 -4.325 1.00 0.78 H new ATOM 0 HB2 ALA A 10 -1.446 -4.972 -5.955 1.00 0.78 H new ATOM 0 HB3 ALA A 10 -2.440 -4.606 -4.525 1.00 0.78 H new ATOM 159 N GLY A 11 -3.474 -7.542 -2.987 1.00 1.41 N ATOM 160 CA GLY A 11 -3.775 -8.136 -1.689 1.00 1.95 C ATOM 161 C GLY A 11 -3.369 -7.313 -0.477 1.00 1.68 C ATOM 162 O GLY A 11 -2.822 -7.867 0.480 1.00 1.88 O ATOM 0 H GLY A 11 -4.304 -7.424 -3.567 1.00 1.41 H new ATOM 0 HA2 GLY A 11 -4.848 -8.323 -1.636 1.00 1.95 H new ATOM 0 HA3 GLY A 11 -3.279 -9.105 -1.630 1.00 1.95 H new ATOM 166 N TYR A 12 -3.643 -6.007 -0.509 1.00 1.34 N ATOM 167 CA TYR A 12 -3.333 -5.092 0.591 1.00 1.18 C ATOM 168 C TYR A 12 -3.949 -5.566 1.925 1.00 1.34 C ATOM 169 O TYR A 12 -5.114 -5.980 1.974 1.00 1.92 O ATOM 170 CB TYR A 12 -3.740 -3.654 0.212 1.00 1.10 C ATOM 171 CG TYR A 12 -4.952 -3.084 0.930 1.00 1.46 C ATOM 172 CD1 TYR A 12 -6.254 -3.260 0.423 1.00 2.63 C ATOM 173 CD2 TYR A 12 -4.765 -2.369 2.125 1.00 2.24 C ATOM 174 CE1 TYR A 12 -7.355 -2.696 1.100 1.00 3.08 C ATOM 175 CE2 TYR A 12 -5.855 -1.801 2.801 1.00 2.56 C ATOM 176 CZ TYR A 12 -7.156 -1.950 2.285 1.00 2.50 C ATOM 177 OH TYR A 12 -8.209 -1.415 2.959 1.00 3.07 O ATOM 0 H TYR A 12 -4.090 -5.552 -1.305 1.00 1.34 H new ATOM 0 HA TYR A 12 -2.255 -5.093 0.755 1.00 1.18 H new ATOM 0 HB2 TYR A 12 -2.891 -2.997 0.401 1.00 1.10 H new ATOM 0 HB3 TYR A 12 -3.933 -3.625 -0.860 1.00 1.10 H new ATOM 0 HD1 TYR A 12 -6.409 -3.826 -0.483 1.00 2.63 H new ATOM 0 HD2 TYR A 12 -3.770 -2.255 2.528 1.00 2.24 H new ATOM 0 HE1 TYR A 12 -8.354 -2.834 0.712 1.00 3.08 H new ATOM 0 HE2 TYR A 12 -5.696 -1.250 3.716 1.00 2.56 H new ATOM 0 HH TYR A 12 -7.882 -0.937 3.750 1.00 3.07 H new ATOM 187 N GLN A 13 -3.173 -5.516 3.010 1.00 0.89 N ATOM 188 CA GLN A 13 -3.619 -5.840 4.376 1.00 0.94 C ATOM 189 C GLN A 13 -3.737 -4.574 5.228 1.00 0.90 C ATOM 190 O GLN A 13 -3.304 -3.500 4.830 1.00 0.87 O ATOM 191 CB GLN A 13 -2.707 -6.897 5.026 1.00 0.90 C ATOM 192 CG GLN A 13 -1.287 -6.408 5.311 1.00 1.27 C ATOM 193 CD GLN A 13 -0.303 -7.475 5.743 1.00 1.00 C ATOM 194 OE1 GLN A 13 -0.553 -8.673 5.802 1.00 1.07 O ATOM 195 NE2 GLN A 13 0.871 -7.049 6.132 1.00 0.81 N ATOM 0 H GLN A 13 -2.191 -5.243 2.967 1.00 0.89 H new ATOM 0 HA GLN A 13 -4.615 -6.279 4.313 1.00 0.94 H new ATOM 0 HB2 GLN A 13 -3.160 -7.227 5.961 1.00 0.90 H new ATOM 0 HB3 GLN A 13 -2.655 -7.768 4.372 1.00 0.90 H new ATOM 0 HG2 GLN A 13 -0.901 -5.925 4.413 1.00 1.27 H new ATOM 0 HG3 GLN A 13 -1.333 -5.645 6.088 1.00 1.27 H new ATOM 0 HE21 GLN A 13 1.093 -6.054 6.088 1.00 0.81 H new ATOM 0 HE22 GLN A 13 1.565 -7.711 6.479 1.00 0.81 H new ATOM 204 N GLU A 14 -4.295 -4.689 6.431 1.00 0.99 N ATOM 205 CA GLU A 14 -4.486 -3.544 7.335 1.00 1.05 C ATOM 206 C GLU A 14 -3.253 -3.176 8.179 1.00 0.92 C ATOM 207 O GLU A 14 -3.347 -2.307 9.050 1.00 1.01 O ATOM 208 CB GLU A 14 -5.752 -3.779 8.166 1.00 1.28 C ATOM 209 CG GLU A 14 -5.655 -4.920 9.188 1.00 1.34 C ATOM 210 CD GLU A 14 -7.044 -5.311 9.722 1.00 1.48 C ATOM 211 OE1 GLU A 14 -7.862 -5.842 8.932 1.00 2.06 O ATOM 212 OE2 GLU A 14 -7.332 -5.117 10.930 1.00 2.15 O ATOM 0 H GLU A 14 -4.629 -5.575 6.811 1.00 0.99 H new ATOM 0 HA GLU A 14 -4.621 -2.653 6.722 1.00 1.05 H new ATOM 0 HB2 GLU A 14 -5.998 -2.858 8.695 1.00 1.28 H new ATOM 0 HB3 GLU A 14 -6.580 -3.988 7.488 1.00 1.28 H new ATOM 0 HG2 GLU A 14 -5.184 -5.787 8.725 1.00 1.34 H new ATOM 0 HG3 GLU A 14 -5.017 -4.615 10.017 1.00 1.34 H new ATOM 219 N SER A 15 -2.116 -3.837 7.935 1.00 0.78 N ATOM 220 CA SER A 15 -0.861 -3.651 8.699 1.00 0.70 C ATOM 221 C SER A 15 0.455 -3.757 7.896 1.00 0.70 C ATOM 222 O SER A 15 0.500 -4.340 6.810 1.00 0.90 O ATOM 223 CB SER A 15 -0.797 -4.644 9.868 1.00 0.76 C ATOM 224 OG SER A 15 -1.165 -5.949 9.453 1.00 0.95 O ATOM 0 H SER A 15 -2.033 -4.529 7.191 1.00 0.78 H new ATOM 0 HA SER A 15 -0.917 -2.616 9.036 1.00 0.70 H new ATOM 0 HB2 SER A 15 0.212 -4.661 10.279 1.00 0.76 H new ATOM 0 HB3 SER A 15 -1.461 -4.313 10.667 1.00 0.76 H new ATOM 0 HG SER A 15 -1.114 -6.562 10.216 1.00 0.95 H new ATOM 230 N PRO A 16 1.581 -3.266 8.449 1.00 0.59 N ATOM 231 CA PRO A 16 2.921 -3.505 7.906 1.00 0.51 C ATOM 232 C PRO A 16 3.309 -4.994 7.892 1.00 0.45 C ATOM 233 O PRO A 16 2.824 -5.784 8.709 1.00 0.52 O ATOM 234 CB PRO A 16 3.880 -2.718 8.801 1.00 0.51 C ATOM 235 CG PRO A 16 2.998 -1.686 9.497 1.00 0.59 C ATOM 236 CD PRO A 16 1.655 -2.403 9.619 1.00 0.61 C ATOM 0 HA PRO A 16 2.960 -3.186 6.865 1.00 0.51 H new ATOM 0 HB2 PRO A 16 4.373 -3.369 9.523 1.00 0.51 H new ATOM 0 HB3 PRO A 16 4.665 -2.239 8.216 1.00 0.51 H new ATOM 0 HG2 PRO A 16 3.396 -1.408 10.473 1.00 0.59 H new ATOM 0 HG3 PRO A 16 2.914 -0.769 8.914 1.00 0.59 H new ATOM 0 HD2 PRO A 16 1.599 -2.982 10.541 1.00 0.61 H new ATOM 0 HD3 PRO A 16 0.829 -1.693 9.638 1.00 0.61 H new ATOM 244 N ASN A 17 4.236 -5.365 7.011 1.00 0.44 N ATOM 245 CA ASN A 17 4.778 -6.715 6.841 1.00 0.38 C ATOM 246 C ASN A 17 6.297 -6.696 7.067 1.00 0.47 C ATOM 247 O ASN A 17 7.043 -6.241 6.200 1.00 0.58 O ATOM 248 CB ASN A 17 4.388 -7.188 5.430 1.00 0.58 C ATOM 249 CG ASN A 17 4.959 -8.533 5.006 1.00 0.88 C ATOM 250 OD1 ASN A 17 5.756 -9.180 5.675 1.00 0.81 O ATOM 251 ND2 ASN A 17 4.547 -9.019 3.866 1.00 1.49 N ATOM 0 H ASN A 17 4.652 -4.698 6.361 1.00 0.44 H new ATOM 0 HA ASN A 17 4.370 -7.414 7.571 1.00 0.38 H new ATOM 0 HB2 ASN A 17 3.301 -7.240 5.371 1.00 0.58 H new ATOM 0 HB3 ASN A 17 4.710 -6.434 4.712 1.00 0.58 H new ATOM 0 HD21 ASN A 17 4.889 -9.925 3.544 1.00 1.49 H new ATOM 0 HD22 ASN A 17 3.884 -8.493 3.297 1.00 1.49 H new ATOM 258 N GLY A 18 6.762 -7.163 8.230 1.00 0.83 N ATOM 259 CA GLY A 18 8.177 -7.124 8.608 1.00 1.18 C ATOM 260 C GLY A 18 8.749 -5.710 8.481 1.00 1.15 C ATOM 261 O GLY A 18 8.262 -4.774 9.117 1.00 1.20 O ATOM 0 H GLY A 18 6.162 -7.582 8.941 1.00 0.83 H new ATOM 0 HA2 GLY A 18 8.291 -7.474 9.634 1.00 1.18 H new ATOM 0 HA3 GLY A 18 8.744 -7.806 7.974 1.00 1.18 H new ATOM 265 N ALA A 19 9.740 -5.549 7.608 1.00 1.20 N ATOM 266 CA ALA A 19 10.389 -4.269 7.306 1.00 1.26 C ATOM 267 C ALA A 19 9.659 -3.381 6.262 1.00 1.17 C ATOM 268 O ALA A 19 10.216 -2.361 5.841 1.00 1.65 O ATOM 269 CB ALA A 19 11.842 -4.567 6.905 1.00 1.41 C ATOM 0 H ALA A 19 10.128 -6.327 7.074 1.00 1.20 H new ATOM 0 HA ALA A 19 10.348 -3.656 8.207 1.00 1.26 H new ATOM 0 HB1 ALA A 19 12.354 -3.633 6.673 1.00 1.41 H new ATOM 0 HB2 ALA A 19 12.352 -5.066 7.729 1.00 1.41 H new ATOM 0 HB3 ALA A 19 11.852 -5.214 6.028 1.00 1.41 H new ATOM 275 N LYS A 20 8.449 -3.747 5.800 1.00 0.67 N ATOM 276 CA LYS A 20 7.714 -3.070 4.715 1.00 0.62 C ATOM 277 C LYS A 20 6.375 -2.476 5.167 1.00 0.41 C ATOM 278 O LYS A 20 5.572 -3.161 5.798 1.00 0.31 O ATOM 279 CB LYS A 20 7.457 -4.051 3.556 1.00 0.72 C ATOM 280 CG LYS A 20 8.697 -4.756 2.984 1.00 1.06 C ATOM 281 CD LYS A 20 8.915 -6.141 3.594 1.00 0.86 C ATOM 282 CE LYS A 20 10.167 -6.805 3.017 1.00 1.22 C ATOM 283 NZ LYS A 20 10.433 -8.105 3.672 1.00 1.80 N ATOM 0 H LYS A 20 7.941 -4.545 6.182 1.00 0.67 H new ATOM 0 HA LYS A 20 8.346 -2.243 4.391 1.00 0.62 H new ATOM 0 HB2 LYS A 20 6.756 -4.812 3.899 1.00 0.72 H new ATOM 0 HB3 LYS A 20 6.967 -3.508 2.748 1.00 0.72 H new ATOM 0 HG2 LYS A 20 8.591 -4.851 1.903 1.00 1.06 H new ATOM 0 HG3 LYS A 20 9.578 -4.140 3.165 1.00 1.06 H new ATOM 0 HD2 LYS A 20 9.011 -6.054 4.676 1.00 0.86 H new ATOM 0 HD3 LYS A 20 8.045 -6.768 3.401 1.00 0.86 H new ATOM 0 HE2 LYS A 20 10.041 -6.954 1.945 1.00 1.22 H new ATOM 0 HE3 LYS A 20 11.025 -6.146 3.149 1.00 1.22 H new ATOM 0 HZ1 LYS A 20 11.287 -8.532 3.261 1.00 1.80 H new ATOM 0 HZ2 LYS A 20 10.576 -7.957 4.691 1.00 1.80 H new ATOM 0 HZ3 LYS A 20 9.623 -8.740 3.524 1.00 1.80 H new ATOM 297 N ARG A 21 6.078 -1.240 4.750 1.00 0.51 N ATOM 298 CA ARG A 21 4.723 -0.655 4.757 1.00 0.47 C ATOM 299 C ARG A 21 4.552 0.340 3.604 1.00 0.50 C ATOM 300 O ARG A 21 5.531 0.704 2.959 1.00 0.66 O ATOM 301 CB ARG A 21 4.412 -0.030 6.137 1.00 0.50 C ATOM 302 CG ARG A 21 4.752 1.459 6.278 1.00 0.68 C ATOM 303 CD ARG A 21 4.376 1.992 7.662 1.00 0.67 C ATOM 304 NE ARG A 21 4.320 3.463 7.665 1.00 0.96 N ATOM 305 CZ ARG A 21 5.297 4.303 7.960 1.00 1.66 C ATOM 306 NH1 ARG A 21 6.521 3.941 8.198 1.00 2.28 N ATOM 307 NH2 ARG A 21 5.063 5.574 8.025 1.00 1.91 N ATOM 0 H ARG A 21 6.786 -0.600 4.389 1.00 0.51 H new ATOM 0 HA ARG A 21 3.993 -1.448 4.594 1.00 0.47 H new ATOM 0 HB2 ARG A 21 3.351 -0.164 6.347 1.00 0.50 H new ATOM 0 HB3 ARG A 21 4.960 -0.584 6.899 1.00 0.50 H new ATOM 0 HG2 ARG A 21 5.818 1.607 6.107 1.00 0.68 H new ATOM 0 HG3 ARG A 21 4.224 2.028 5.512 1.00 0.68 H new ATOM 0 HD2 ARG A 21 3.409 1.587 7.961 1.00 0.67 H new ATOM 0 HD3 ARG A 21 5.105 1.651 8.397 1.00 0.67 H new ATOM 0 HE ARG A 21 3.425 3.882 7.410 1.00 0.96 H new ATOM 0 HH11 ARG A 21 6.777 2.954 8.163 1.00 2.28 H new ATOM 0 HH12 ARG A 21 7.227 4.643 8.420 1.00 2.28 H new ATOM 0 HH21 ARG A 21 4.123 5.929 7.848 1.00 1.91 H new ATOM 0 HH22 ARG A 21 5.818 6.221 8.253 1.00 1.91 H new ATOM 321 N CYS A 22 3.345 0.858 3.410 1.00 0.46 N ATOM 322 CA CYS A 22 3.058 1.909 2.441 1.00 0.48 C ATOM 323 C CYS A 22 3.843 3.213 2.642 1.00 0.68 C ATOM 324 O CYS A 22 4.543 3.678 1.745 1.00 1.30 O ATOM 325 CB CYS A 22 1.560 2.150 2.540 1.00 0.45 C ATOM 326 SG CYS A 22 0.758 0.599 2.174 1.00 0.45 S ATOM 0 H CYS A 22 2.523 0.554 3.932 1.00 0.46 H new ATOM 0 HA CYS A 22 3.376 1.579 1.452 1.00 0.48 H new ATOM 0 HB2 CYS A 22 1.290 2.498 3.537 1.00 0.45 H new ATOM 0 HB3 CYS A 22 1.246 2.922 1.837 1.00 0.45 H new ATOM 331 N GLY A 23 3.792 3.780 3.847 1.00 0.83 N ATOM 332 CA GLY A 23 4.576 4.943 4.270 1.00 1.01 C ATOM 333 C GLY A 23 6.107 4.813 4.142 1.00 1.59 C ATOM 334 O GLY A 23 6.803 5.821 4.284 1.00 2.30 O ATOM 0 H GLY A 23 3.181 3.429 4.584 1.00 0.83 H new ATOM 0 HA2 GLY A 23 4.255 5.804 3.684 1.00 1.01 H new ATOM 0 HA3 GLY A 23 4.336 5.158 5.311 1.00 1.01 H new ATOM 338 N THR A 24 6.633 3.620 3.827 1.00 1.62 N ATOM 339 CA THR A 24 7.966 3.438 3.229 1.00 2.21 C ATOM 340 C THR A 24 7.837 3.214 1.716 1.00 1.75 C ATOM 341 O THR A 24 7.939 4.186 0.965 1.00 2.48 O ATOM 342 CB THR A 24 8.814 2.365 3.937 1.00 3.09 C ATOM 343 OG1 THR A 24 8.209 1.091 3.949 1.00 3.68 O ATOM 344 CG2 THR A 24 9.100 2.728 5.392 1.00 3.65 C ATOM 0 H THR A 24 6.138 2.742 3.982 1.00 1.62 H new ATOM 0 HA THR A 24 8.528 4.359 3.382 1.00 2.21 H new ATOM 0 HB THR A 24 9.734 2.329 3.354 1.00 3.09 H new ATOM 0 HG1 THR A 24 8.795 0.455 4.410 1.00 3.68 H new ATOM 0 HG21 THR A 24 9.701 1.943 5.852 1.00 3.65 H new ATOM 0 HG22 THR A 24 9.644 3.671 5.431 1.00 3.65 H new ATOM 0 HG23 THR A 24 8.159 2.829 5.933 1.00 3.65 H new ATOM 352 N CYS A 25 7.539 1.983 1.274 1.00 1.42 N ATOM 353 CA CYS A 25 7.278 1.545 -0.116 1.00 1.07 C ATOM 354 C CYS A 25 8.110 2.268 -1.191 1.00 1.05 C ATOM 355 O CYS A 25 9.247 2.667 -0.953 1.00 1.64 O ATOM 356 CB CYS A 25 5.757 1.586 -0.353 1.00 0.88 C ATOM 357 SG CYS A 25 5.275 0.902 -1.949 1.00 0.79 S ATOM 0 H CYS A 25 7.467 1.202 1.926 1.00 1.42 H new ATOM 0 HA CYS A 25 7.629 0.519 -0.228 1.00 1.07 H new ATOM 0 HB2 CYS A 25 5.256 1.031 0.440 1.00 0.88 H new ATOM 0 HB3 CYS A 25 5.412 2.618 -0.287 1.00 0.88 H new ATOM 362 N ARG A 26 7.527 2.488 -2.366 1.00 1.67 N ATOM 363 CA ARG A 26 7.979 3.429 -3.385 1.00 1.86 C ATOM 364 C ARG A 26 6.985 4.578 -3.535 1.00 1.24 C ATOM 365 O ARG A 26 7.444 5.719 -3.586 1.00 1.55 O ATOM 366 CB ARG A 26 8.230 2.666 -4.693 1.00 2.80 C ATOM 367 CG ARG A 26 9.215 3.354 -5.648 1.00 4.15 C ATOM 368 CD ARG A 26 10.676 3.133 -5.224 1.00 3.94 C ATOM 369 NE ARG A 26 11.614 3.796 -6.151 1.00 5.14 N ATOM 370 CZ ARG A 26 12.856 3.444 -6.428 1.00 6.08 C ATOM 371 NH1 ARG A 26 13.449 2.426 -5.892 1.00 6.28 N ATOM 372 NH2 ARG A 26 13.576 4.108 -7.277 1.00 7.27 N ATOM 0 H ARG A 26 6.683 1.989 -2.647 1.00 1.67 H new ATOM 0 HA ARG A 26 8.921 3.889 -3.087 1.00 1.86 H new ATOM 0 HB2 ARG A 26 8.609 1.673 -4.453 1.00 2.80 H new ATOM 0 HB3 ARG A 26 7.279 2.529 -5.208 1.00 2.80 H new ATOM 0 HG2 ARG A 26 9.069 2.971 -6.658 1.00 4.15 H new ATOM 0 HG3 ARG A 26 9.004 4.423 -5.679 1.00 4.15 H new ATOM 0 HD2 ARG A 26 10.826 3.519 -4.216 1.00 3.94 H new ATOM 0 HD3 ARG A 26 10.889 2.065 -5.192 1.00 3.94 H new ATOM 0 HE ARG A 26 11.262 4.622 -6.634 1.00 5.14 H new ATOM 0 HH11 ARG A 26 12.954 1.846 -5.215 1.00 6.28 H new ATOM 0 HH12 ARG A 26 14.411 2.204 -6.147 1.00 6.28 H new ATOM 0 HH21 ARG A 26 13.185 4.924 -7.749 1.00 7.27 H new ATOM 0 HH22 ARG A 26 14.533 3.815 -7.473 1.00 7.27 H new ATOM 386 N GLN A 27 5.665 4.319 -3.588 1.00 1.12 N ATOM 387 CA GLN A 27 4.692 5.382 -3.928 1.00 1.41 C ATOM 388 C GLN A 27 3.332 5.315 -3.194 1.00 1.19 C ATOM 389 O GLN A 27 2.276 5.359 -3.828 1.00 2.08 O ATOM 390 CB GLN A 27 4.494 5.491 -5.459 1.00 2.68 C ATOM 391 CG GLN A 27 5.758 5.799 -6.279 1.00 3.35 C ATOM 392 CD GLN A 27 5.421 6.325 -7.671 1.00 3.55 C ATOM 393 OE1 GLN A 27 5.531 5.643 -8.685 1.00 3.16 O ATOM 394 NE2 GLN A 27 4.995 7.562 -7.775 1.00 4.95 N ATOM 0 H GLN A 27 5.251 3.405 -3.405 1.00 1.12 H new ATOM 0 HA GLN A 27 5.154 6.294 -3.551 1.00 1.41 H new ATOM 0 HB2 GLN A 27 4.070 4.553 -5.819 1.00 2.68 H new ATOM 0 HB3 GLN A 27 3.758 6.270 -5.656 1.00 2.68 H new ATOM 0 HG2 GLN A 27 6.363 6.535 -5.750 1.00 3.35 H new ATOM 0 HG3 GLN A 27 6.361 4.896 -6.369 1.00 3.35 H new ATOM 0 HE21 GLN A 27 4.899 8.140 -6.940 1.00 4.95 H new ATOM 0 HE22 GLN A 27 4.760 7.945 -8.691 1.00 4.95 H new ATOM 403 N PHE A 28 3.322 5.334 -1.856 1.00 0.76 N ATOM 404 CA PHE A 28 2.101 5.697 -1.111 1.00 0.67 C ATOM 405 C PHE A 28 1.684 7.146 -1.417 1.00 0.85 C ATOM 406 O PHE A 28 2.542 8.017 -1.607 1.00 1.12 O ATOM 407 CB PHE A 28 2.295 5.504 0.399 1.00 0.65 C ATOM 408 CG PHE A 28 1.118 5.944 1.254 1.00 0.66 C ATOM 409 CD1 PHE A 28 -0.129 5.304 1.121 1.00 1.88 C ATOM 410 CD2 PHE A 28 1.247 7.021 2.151 1.00 1.56 C ATOM 411 CE1 PHE A 28 -1.245 5.766 1.844 1.00 1.96 C ATOM 412 CE2 PHE A 28 0.133 7.466 2.888 1.00 1.57 C ATOM 413 CZ PHE A 28 -1.116 6.848 2.727 1.00 0.88 C ATOM 0 H PHE A 28 4.127 5.108 -1.272 1.00 0.76 H new ATOM 0 HA PHE A 28 1.303 5.031 -1.439 1.00 0.67 H new ATOM 0 HB2 PHE A 28 2.494 4.450 0.594 1.00 0.65 H new ATOM 0 HB3 PHE A 28 3.180 6.058 0.711 1.00 0.65 H new ATOM 0 HD1 PHE A 28 -0.230 4.455 0.461 1.00 1.88 H new ATOM 0 HD2 PHE A 28 2.203 7.507 2.274 1.00 1.56 H new ATOM 0 HE1 PHE A 28 -2.204 5.286 1.718 1.00 1.96 H new ATOM 0 HE2 PHE A 28 0.241 8.287 3.581 1.00 1.57 H new ATOM 0 HZ PHE A 28 -1.973 7.203 3.280 1.00 0.88 H new ATOM 423 N ARG A 29 0.375 7.431 -1.430 1.00 0.85 N ATOM 424 CA ARG A 29 -0.206 8.734 -1.788 1.00 1.04 C ATOM 425 C ARG A 29 -1.150 9.237 -0.675 1.00 1.10 C ATOM 426 O ARG A 29 -2.340 8.920 -0.683 1.00 1.15 O ATOM 427 CB ARG A 29 -0.871 8.586 -3.174 1.00 1.15 C ATOM 428 CG ARG A 29 -1.511 9.860 -3.746 1.00 1.48 C ATOM 429 CD ARG A 29 -0.483 10.958 -4.037 1.00 1.70 C ATOM 430 NE ARG A 29 -1.146 12.141 -4.627 1.00 2.06 N ATOM 431 CZ ARG A 29 -0.677 13.361 -4.828 1.00 2.44 C ATOM 432 NH1 ARG A 29 0.497 13.773 -4.442 1.00 2.75 N ATOM 433 NH2 ARG A 29 -1.434 14.208 -5.459 1.00 2.78 N ATOM 0 H ARG A 29 -0.333 6.739 -1.184 1.00 0.85 H new ATOM 0 HA ARG A 29 0.558 9.508 -1.867 1.00 1.04 H new ATOM 0 HB2 ARG A 29 -0.121 8.230 -3.880 1.00 1.15 H new ATOM 0 HB3 ARG A 29 -1.638 7.814 -3.108 1.00 1.15 H new ATOM 0 HG2 ARG A 29 -2.043 9.613 -4.665 1.00 1.48 H new ATOM 0 HG3 ARG A 29 -2.251 10.238 -3.041 1.00 1.48 H new ATOM 0 HD2 ARG A 29 0.027 11.241 -3.116 1.00 1.70 H new ATOM 0 HD3 ARG A 29 0.278 10.581 -4.720 1.00 1.70 H new ATOM 0 HE ARG A 29 -2.111 11.994 -4.924 1.00 2.06 H new ATOM 0 HH11 ARG A 29 1.124 13.137 -3.948 1.00 2.75 H new ATOM 0 HH12 ARG A 29 0.790 14.731 -4.634 1.00 2.75 H new ATOM 0 HH21 ARG A 29 -2.359 13.923 -5.782 1.00 2.78 H new ATOM 0 HH22 ARG A 29 -1.104 15.158 -5.631 1.00 2.78 H new ATOM 447 N PRO A 30 -0.649 10.032 0.289 1.00 1.16 N ATOM 448 CA PRO A 30 -1.475 10.642 1.332 1.00 1.18 C ATOM 449 C PRO A 30 -2.631 11.493 0.761 1.00 1.16 C ATOM 450 O PRO A 30 -2.446 12.120 -0.293 1.00 1.15 O ATOM 451 CB PRO A 30 -0.521 11.509 2.166 1.00 1.25 C ATOM 452 CG PRO A 30 0.864 10.923 1.905 1.00 1.53 C ATOM 453 CD PRO A 30 0.756 10.349 0.495 1.00 1.24 C ATOM 0 HA PRO A 30 -1.959 9.869 1.929 1.00 1.18 H new ATOM 0 HB2 PRO A 30 -0.571 12.555 1.865 1.00 1.25 H new ATOM 0 HB3 PRO A 30 -0.774 11.470 3.225 1.00 1.25 H new ATOM 0 HG2 PRO A 30 1.640 11.686 1.968 1.00 1.53 H new ATOM 0 HG3 PRO A 30 1.116 10.152 2.633 1.00 1.53 H new ATOM 0 HD2 PRO A 30 1.105 11.069 -0.245 1.00 1.24 H new ATOM 0 HD3 PRO A 30 1.375 9.458 0.390 1.00 1.24 H new ATOM 461 N PRO A 31 -3.787 11.586 1.450 1.00 1.20 N ATOM 462 CA PRO A 31 -4.065 11.014 2.772 1.00 1.24 C ATOM 463 C PRO A 31 -4.541 9.548 2.792 1.00 1.24 C ATOM 464 O PRO A 31 -4.467 8.940 3.863 1.00 1.36 O ATOM 465 CB PRO A 31 -5.132 11.935 3.379 1.00 1.31 C ATOM 466 CG PRO A 31 -5.925 12.389 2.158 1.00 1.29 C ATOM 467 CD PRO A 31 -4.821 12.558 1.117 1.00 1.23 C ATOM 0 HA PRO A 31 -3.133 10.969 3.336 1.00 1.24 H new ATOM 0 HB2 PRO A 31 -5.761 11.407 4.096 1.00 1.31 H new ATOM 0 HB3 PRO A 31 -4.685 12.778 3.907 1.00 1.31 H new ATOM 0 HG2 PRO A 31 -6.666 11.650 1.853 1.00 1.29 H new ATOM 0 HG3 PRO A 31 -6.461 13.320 2.341 1.00 1.29 H new ATOM 0 HD2 PRO A 31 -5.206 12.386 0.112 1.00 1.23 H new ATOM 0 HD3 PRO A 31 -4.421 13.572 1.136 1.00 1.23 H new ATOM 475 N SER A 32 -5.036 8.978 1.681 1.00 1.16 N ATOM 476 CA SER A 32 -5.717 7.663 1.689 1.00 1.21 C ATOM 477 C SER A 32 -5.614 6.857 0.381 1.00 1.19 C ATOM 478 O SER A 32 -6.558 6.160 -0.005 1.00 1.24 O ATOM 479 CB SER A 32 -7.189 7.852 2.089 1.00 1.32 C ATOM 480 OG SER A 32 -7.929 8.473 1.054 1.00 1.65 O ATOM 0 H SER A 32 -4.979 9.407 0.757 1.00 1.16 H new ATOM 0 HA SER A 32 -5.184 7.060 2.424 1.00 1.21 H new ATOM 0 HB2 SER A 32 -7.631 6.884 2.324 1.00 1.32 H new ATOM 0 HB3 SER A 32 -7.247 8.457 2.994 1.00 1.32 H new ATOM 0 HG SER A 32 -8.861 8.578 1.336 1.00 1.65 H new ATOM 486 N SER A 33 -4.498 6.960 -0.342 1.00 1.17 N ATOM 487 CA SER A 33 -4.348 6.415 -1.699 1.00 1.14 C ATOM 488 C SER A 33 -2.963 5.807 -1.940 1.00 0.94 C ATOM 489 O SER A 33 -2.059 5.931 -1.119 1.00 0.86 O ATOM 490 CB SER A 33 -4.627 7.527 -2.714 1.00 1.31 C ATOM 491 OG SER A 33 -5.947 8.013 -2.546 1.00 1.55 O ATOM 0 H SER A 33 -3.660 7.430 -0.000 1.00 1.17 H new ATOM 0 HA SER A 33 -5.066 5.604 -1.818 1.00 1.14 H new ATOM 0 HB2 SER A 33 -3.912 8.339 -2.583 1.00 1.31 H new ATOM 0 HB3 SER A 33 -4.496 7.148 -3.727 1.00 1.31 H new ATOM 0 HG SER A 33 -6.119 8.725 -3.197 1.00 1.55 H new ATOM 497 N CYS A 34 -2.775 5.147 -3.084 1.00 0.90 N ATOM 498 CA CYS A 34 -1.475 4.668 -3.552 1.00 0.76 C ATOM 499 C CYS A 34 -1.255 5.044 -5.023 1.00 0.89 C ATOM 500 O CYS A 34 -2.214 5.356 -5.734 1.00 1.10 O ATOM 501 CB CYS A 34 -1.398 3.158 -3.328 1.00 0.54 C ATOM 502 SG CYS A 34 0.282 2.620 -3.613 1.00 0.55 S ATOM 0 H CYS A 34 -3.538 4.926 -3.724 1.00 0.90 H new ATOM 0 HA CYS A 34 -0.675 5.146 -2.986 1.00 0.76 H new ATOM 0 HB2 CYS A 34 -1.707 2.911 -2.312 1.00 0.54 H new ATOM 0 HB3 CYS A 34 -2.080 2.641 -4.003 1.00 0.54 H new ATOM 507 N ILE A 35 0.003 5.033 -5.461 1.00 0.88 N ATOM 508 CA ILE A 35 0.445 5.163 -6.860 1.00 1.01 C ATOM 509 C ILE A 35 1.389 3.997 -7.250 1.00 0.90 C ATOM 510 O ILE A 35 1.704 3.830 -8.430 1.00 1.10 O ATOM 511 CB ILE A 35 0.990 6.601 -7.112 1.00 1.98 C ATOM 512 CG1 ILE A 35 -0.179 7.616 -7.014 1.00 2.84 C ATOM 513 CG2 ILE A 35 1.700 6.765 -8.470 1.00 2.04 C ATOM 514 CD1 ILE A 35 0.195 9.091 -7.220 1.00 3.61 C ATOM 0 H ILE A 35 0.789 4.928 -4.819 1.00 0.88 H new ATOM 0 HA ILE A 35 -0.396 5.058 -7.545 1.00 1.01 H new ATOM 0 HB ILE A 35 1.741 6.790 -6.345 1.00 1.98 H new ATOM 0 HG12 ILE A 35 -0.933 7.346 -7.754 1.00 2.84 H new ATOM 0 HG13 ILE A 35 -0.643 7.512 -6.033 1.00 2.84 H new ATOM 0 HG21 ILE A 35 2.052 7.791 -8.575 1.00 2.04 H new ATOM 0 HG22 ILE A 35 2.549 6.083 -8.522 1.00 2.04 H new ATOM 0 HG23 ILE A 35 1.002 6.537 -9.275 1.00 2.04 H new ATOM 0 HD11 ILE A 35 -0.698 9.709 -7.130 1.00 3.61 H new ATOM 0 HD12 ILE A 35 0.921 9.391 -6.465 1.00 3.61 H new ATOM 0 HD13 ILE A 35 0.628 9.222 -8.212 1.00 3.61 H new ATOM 526 N THR A 36 1.782 3.123 -6.313 1.00 1.18 N ATOM 527 CA THR A 36 2.341 1.785 -6.619 1.00 1.76 C ATOM 528 C THR A 36 1.248 0.708 -6.758 1.00 1.80 C ATOM 529 O THR A 36 1.454 -0.269 -7.483 1.00 2.45 O ATOM 530 CB THR A 36 3.470 1.360 -5.654 1.00 2.36 C ATOM 531 OG1 THR A 36 3.507 2.131 -4.471 1.00 2.68 O ATOM 532 CG2 THR A 36 4.845 1.544 -6.293 1.00 4.07 C ATOM 0 H THR A 36 1.723 3.319 -5.314 1.00 1.18 H new ATOM 0 HA THR A 36 2.811 1.879 -7.598 1.00 1.76 H new ATOM 0 HB THR A 36 3.253 0.316 -5.426 1.00 2.36 H new ATOM 0 HG1 THR A 36 3.303 1.560 -3.702 1.00 2.68 H new ATOM 0 HG21 THR A 36 5.618 1.236 -5.589 1.00 4.07 H new ATOM 0 HG22 THR A 36 4.912 0.935 -7.194 1.00 4.07 H new ATOM 0 HG23 THR A 36 4.988 2.593 -6.553 1.00 4.07 H new ATOM 540 N VAL A 37 0.042 0.957 -6.231 1.00 1.26 N ATOM 541 CA VAL A 37 -1.237 0.302 -6.594 1.00 1.40 C ATOM 542 C VAL A 37 -2.356 1.338 -6.794 1.00 1.45 C ATOM 543 O VAL A 37 -2.125 2.542 -6.680 1.00 1.41 O ATOM 544 CB VAL A 37 -1.656 -0.773 -5.567 1.00 1.33 C ATOM 545 CG1 VAL A 37 -0.641 -1.905 -5.531 1.00 2.88 C ATOM 546 CG2 VAL A 37 -1.854 -0.259 -4.141 1.00 1.29 C ATOM 0 H VAL A 37 -0.082 1.657 -5.500 1.00 1.26 H new ATOM 0 HA VAL A 37 -1.072 -0.209 -7.543 1.00 1.40 H new ATOM 0 HB VAL A 37 -2.628 -1.119 -5.917 1.00 1.33 H new ATOM 0 HG11 VAL A 37 -0.955 -2.652 -4.801 1.00 2.88 H new ATOM 0 HG12 VAL A 37 -0.575 -2.366 -6.517 1.00 2.88 H new ATOM 0 HG13 VAL A 37 0.335 -1.510 -5.249 1.00 2.88 H new ATOM 0 HG21 VAL A 37 -2.147 -1.086 -3.494 1.00 1.29 H new ATOM 0 HG22 VAL A 37 -0.922 0.174 -3.778 1.00 1.29 H new ATOM 0 HG23 VAL A 37 -2.635 0.502 -4.134 1.00 1.29 H new ATOM 556 N GLU A 38 -3.575 0.913 -7.136 1.00 1.60 N ATOM 557 CA GLU A 38 -4.759 1.785 -7.104 1.00 1.69 C ATOM 558 C GLU A 38 -5.160 2.231 -5.687 1.00 1.49 C ATOM 559 O GLU A 38 -4.897 1.567 -4.688 1.00 1.54 O ATOM 560 CB GLU A 38 -5.968 1.115 -7.775 1.00 2.14 C ATOM 561 CG GLU A 38 -5.793 1.025 -9.287 1.00 2.72 C ATOM 562 CD GLU A 38 -7.067 0.545 -9.989 1.00 3.14 C ATOM 563 OE1 GLU A 38 -7.210 -0.668 -10.271 1.00 4.08 O ATOM 564 OE2 GLU A 38 -7.946 1.391 -10.292 1.00 3.43 O ATOM 0 H GLU A 38 -3.772 -0.040 -7.442 1.00 1.60 H new ATOM 0 HA GLU A 38 -4.467 2.675 -7.661 1.00 1.69 H new ATOM 0 HB2 GLU A 38 -6.105 0.115 -7.364 1.00 2.14 H new ATOM 0 HB3 GLU A 38 -6.871 1.680 -7.546 1.00 2.14 H new ATOM 0 HG2 GLU A 38 -5.512 2.003 -9.677 1.00 2.72 H new ATOM 0 HG3 GLU A 38 -4.975 0.343 -9.516 1.00 2.72 H new ATOM 571 N SER A 39 -5.894 3.336 -5.629 1.00 1.51 N ATOM 572 CA SER A 39 -6.600 3.850 -4.447 1.00 1.47 C ATOM 573 C SER A 39 -7.928 3.111 -4.180 1.00 1.89 C ATOM 574 O SER A 39 -8.528 2.588 -5.129 1.00 2.18 O ATOM 575 CB SER A 39 -6.874 5.343 -4.671 1.00 1.27 C ATOM 576 OG SER A 39 -7.512 5.549 -5.920 1.00 2.21 O ATOM 0 H SER A 39 -6.024 3.934 -6.445 1.00 1.51 H new ATOM 0 HA SER A 39 -5.971 3.687 -3.572 1.00 1.47 H new ATOM 0 HB2 SER A 39 -7.502 5.728 -3.867 1.00 1.27 H new ATOM 0 HB3 SER A 39 -5.937 5.900 -4.638 1.00 1.27 H new ATOM 0 HG SER A 39 -7.681 6.506 -6.047 1.00 2.21 H new ATOM 582 N PRO A 40 -8.459 3.105 -2.936 1.00 1.95 N ATOM 583 CA PRO A 40 -7.911 3.682 -1.697 1.00 1.63 C ATOM 584 C PRO A 40 -7.010 2.707 -0.906 1.00 1.36 C ATOM 585 O PRO A 40 -7.195 1.489 -0.968 1.00 1.56 O ATOM 586 CB PRO A 40 -9.146 4.075 -0.886 1.00 1.79 C ATOM 587 CG PRO A 40 -10.156 2.985 -1.243 1.00 2.27 C ATOM 588 CD PRO A 40 -9.822 2.645 -2.695 1.00 2.35 C ATOM 0 HA PRO A 40 -7.255 4.524 -1.918 1.00 1.63 H new ATOM 0 HB2 PRO A 40 -8.936 4.096 0.183 1.00 1.79 H new ATOM 0 HB3 PRO A 40 -9.509 5.066 -1.159 1.00 1.79 H new ATOM 0 HG2 PRO A 40 -10.053 2.115 -0.594 1.00 2.27 H new ATOM 0 HG3 PRO A 40 -11.182 3.340 -1.140 1.00 2.27 H new ATOM 0 HD2 PRO A 40 -9.904 1.572 -2.869 1.00 2.35 H new ATOM 0 HD3 PRO A 40 -10.520 3.132 -3.376 1.00 2.35 H new ATOM 596 N ILE A 41 -6.060 3.267 -0.144 1.00 0.98 N ATOM 597 CA ILE A 41 -5.012 2.593 0.659 1.00 0.81 C ATOM 598 C ILE A 41 -4.759 3.385 1.968 1.00 0.60 C ATOM 599 O ILE A 41 -5.274 4.490 2.141 1.00 0.72 O ATOM 600 CB ILE A 41 -3.739 2.407 -0.226 1.00 0.89 C ATOM 601 CG1 ILE A 41 -3.885 1.238 -1.230 1.00 1.27 C ATOM 602 CG2 ILE A 41 -2.396 2.236 0.512 1.00 2.06 C ATOM 603 CD1 ILE A 41 -4.087 -0.155 -0.612 1.00 1.73 C ATOM 0 H ILE A 41 -5.993 4.281 -0.062 1.00 0.98 H new ATOM 0 HA ILE A 41 -5.331 1.598 0.970 1.00 0.81 H new ATOM 0 HB ILE A 41 -3.689 3.369 -0.737 1.00 0.89 H new ATOM 0 HG12 ILE A 41 -4.730 1.450 -1.885 1.00 1.27 H new ATOM 0 HG13 ILE A 41 -2.995 1.210 -1.858 1.00 1.27 H new ATOM 0 HG21 ILE A 41 -1.594 2.116 -0.216 1.00 2.06 H new ATOM 0 HG22 ILE A 41 -2.202 3.117 1.124 1.00 2.06 H new ATOM 0 HG23 ILE A 41 -2.441 1.354 1.150 1.00 2.06 H new ATOM 0 HD11 ILE A 41 -4.177 -0.896 -1.406 1.00 1.73 H new ATOM 0 HD12 ILE A 41 -3.232 -0.401 0.018 1.00 1.73 H new ATOM 0 HD13 ILE A 41 -4.995 -0.157 -0.009 1.00 1.73 H new ATOM 615 N SER A 42 -3.998 2.832 2.917 1.00 0.79 N ATOM 616 CA SER A 42 -3.605 3.448 4.200 1.00 0.81 C ATOM 617 C SER A 42 -2.078 3.548 4.311 1.00 0.70 C ATOM 618 O SER A 42 -1.388 2.710 3.743 1.00 0.69 O ATOM 619 CB SER A 42 -4.162 2.572 5.325 1.00 0.94 C ATOM 620 OG SER A 42 -3.737 2.989 6.609 1.00 1.10 O ATOM 0 H SER A 42 -3.616 1.892 2.811 1.00 0.79 H new ATOM 0 HA SER A 42 -4.005 4.460 4.268 1.00 0.81 H new ATOM 0 HB2 SER A 42 -5.251 2.588 5.285 1.00 0.94 H new ATOM 0 HB3 SER A 42 -3.852 1.540 5.162 1.00 0.94 H new ATOM 0 HG SER A 42 -3.485 2.205 7.141 1.00 1.10 H new ATOM 626 N GLU A 43 -1.508 4.476 5.093 1.00 0.76 N ATOM 627 CA GLU A 43 -0.038 4.567 5.250 1.00 0.75 C ATOM 628 C GLU A 43 0.606 3.328 5.912 1.00 0.62 C ATOM 629 O GLU A 43 1.826 3.158 5.866 1.00 0.75 O ATOM 630 CB GLU A 43 0.382 5.851 5.982 1.00 0.96 C ATOM 631 CG GLU A 43 0.132 5.863 7.500 1.00 1.14 C ATOM 632 CD GLU A 43 1.341 6.420 8.273 1.00 1.93 C ATOM 633 OE1 GLU A 43 2.353 5.695 8.417 1.00 3.49 O ATOM 634 OE2 GLU A 43 1.326 7.596 8.718 1.00 1.96 O ATOM 0 H GLU A 43 -2.032 5.171 5.625 1.00 0.76 H new ATOM 0 HA GLU A 43 0.348 4.602 4.231 1.00 0.75 H new ATOM 0 HB2 GLU A 43 1.445 6.017 5.806 1.00 0.96 H new ATOM 0 HB3 GLU A 43 -0.150 6.692 5.538 1.00 0.96 H new ATOM 0 HG2 GLU A 43 -0.749 6.467 7.719 1.00 1.14 H new ATOM 0 HG3 GLU A 43 -0.083 4.850 7.841 1.00 1.14 H new ATOM 641 N ASN A 44 -0.215 2.447 6.489 1.00 0.55 N ATOM 642 CA ASN A 44 0.158 1.150 7.053 1.00 0.52 C ATOM 643 C ASN A 44 -0.304 -0.056 6.202 1.00 0.59 C ATOM 644 O ASN A 44 -0.081 -1.194 6.604 1.00 1.40 O ATOM 645 CB ASN A 44 -0.348 1.098 8.510 1.00 0.68 C ATOM 646 CG ASN A 44 -1.848 1.142 8.711 1.00 1.14 C ATOM 647 OD1 ASN A 44 -2.670 0.910 7.831 1.00 1.88 O ATOM 648 ND2 ASN A 44 -2.239 1.538 9.893 1.00 1.36 N ATOM 0 H ASN A 44 -1.214 2.631 6.580 1.00 0.55 H new ATOM 0 HA ASN A 44 1.244 1.060 7.043 1.00 0.52 H new ATOM 0 HB2 ASN A 44 0.030 0.185 8.969 1.00 0.68 H new ATOM 0 HB3 ASN A 44 0.093 1.934 9.053 1.00 0.68 H new ATOM 0 HD21 ASN A 44 -3.233 1.656 10.088 1.00 1.36 H new ATOM 0 HD22 ASN A 44 -1.550 1.729 10.620 1.00 1.36 H new ATOM 655 N GLY A 45 -0.957 0.175 5.060 1.00 0.82 N ATOM 656 CA GLY A 45 -1.768 -0.800 4.325 1.00 1.10 C ATOM 657 C GLY A 45 -1.023 -1.756 3.383 1.00 1.22 C ATOM 658 O GLY A 45 -1.434 -1.891 2.234 1.00 2.36 O ATOM 0 H GLY A 45 -0.934 1.086 4.602 1.00 0.82 H new ATOM 0 HA2 GLY A 45 -2.318 -1.399 5.051 1.00 1.10 H new ATOM 0 HA3 GLY A 45 -2.506 -0.253 3.738 1.00 1.10 H new ATOM 662 N TRP A 46 0.066 -2.396 3.822 1.00 0.77 N ATOM 663 CA TRP A 46 1.029 -3.043 2.915 1.00 0.70 C ATOM 664 C TRP A 46 0.412 -4.020 1.891 1.00 0.64 C ATOM 665 O TRP A 46 -0.350 -4.934 2.242 1.00 0.60 O ATOM 666 CB TRP A 46 2.103 -3.779 3.721 1.00 0.70 C ATOM 667 CG TRP A 46 3.155 -4.445 2.883 1.00 0.71 C ATOM 668 CD1 TRP A 46 4.222 -3.825 2.334 1.00 0.75 C ATOM 669 CD2 TRP A 46 3.179 -5.811 2.351 1.00 0.74 C ATOM 670 NE1 TRP A 46 4.925 -4.716 1.547 1.00 0.79 N ATOM 671 CE2 TRP A 46 4.315 -5.948 1.501 1.00 0.79 C ATOM 672 CE3 TRP A 46 2.325 -6.932 2.453 1.00 0.77 C ATOM 673 CZ2 TRP A 46 4.592 -7.126 0.793 1.00 0.90 C ATOM 674 CZ3 TRP A 46 2.563 -8.104 1.706 1.00 0.89 C ATOM 675 CH2 TRP A 46 3.701 -8.208 0.885 1.00 0.96 C ATOM 0 H TRP A 46 0.307 -2.482 4.809 1.00 0.77 H new ATOM 0 HA TRP A 46 1.456 -2.226 2.334 1.00 0.70 H new ATOM 0 HB2 TRP A 46 2.586 -3.070 4.394 1.00 0.70 H new ATOM 0 HB3 TRP A 46 1.621 -4.532 4.344 1.00 0.70 H new ATOM 0 HD1 TRP A 46 4.486 -2.789 2.487 1.00 0.75 H new ATOM 0 HE1 TRP A 46 5.791 -4.488 1.059 1.00 0.79 H new ATOM 0 HE3 TRP A 46 1.473 -6.890 3.116 1.00 0.77 H new ATOM 0 HZ2 TRP A 46 5.481 -7.201 0.184 1.00 0.90 H new ATOM 0 HZ3 TRP A 46 1.867 -8.928 1.764 1.00 0.89 H new ATOM 0 HH2 TRP A 46 3.888 -9.115 0.329 1.00 0.96 H new ATOM 686 N CYS A 47 0.828 -3.890 0.628 1.00 0.71 N ATOM 687 CA CYS A 47 0.453 -4.771 -0.475 1.00 0.71 C ATOM 688 C CYS A 47 1.672 -5.432 -1.135 1.00 0.69 C ATOM 689 O CYS A 47 2.818 -5.000 -1.008 1.00 0.71 O ATOM 690 CB CYS A 47 -0.357 -3.954 -1.487 1.00 0.78 C ATOM 691 SG CYS A 47 0.772 -3.189 -2.654 1.00 0.74 S ATOM 0 H CYS A 47 1.457 -3.141 0.338 1.00 0.71 H new ATOM 0 HA CYS A 47 -0.152 -5.590 -0.086 1.00 0.71 H new ATOM 0 HB2 CYS A 47 -1.063 -4.597 -2.012 1.00 0.78 H new ATOM 0 HB3 CYS A 47 -0.942 -3.191 -0.973 1.00 0.78 H new ATOM 696 N ARG A 48 1.403 -6.474 -1.924 1.00 0.74 N ATOM 697 CA ARG A 48 2.409 -7.251 -2.662 1.00 0.83 C ATOM 698 C ARG A 48 3.100 -6.463 -3.780 1.00 0.86 C ATOM 699 O ARG A 48 4.122 -6.922 -4.296 1.00 1.00 O ATOM 700 CB ARG A 48 1.722 -8.488 -3.249 1.00 1.10 C ATOM 701 CG ARG A 48 1.139 -9.420 -2.177 1.00 1.62 C ATOM 702 CD ARG A 48 0.302 -10.485 -2.880 1.00 2.79 C ATOM 703 NE ARG A 48 -0.109 -11.539 -1.942 1.00 3.80 N ATOM 704 CZ ARG A 48 0.022 -12.842 -2.083 1.00 4.49 C ATOM 705 NH1 ARG A 48 0.502 -13.425 -3.140 1.00 4.61 N ATOM 706 NH2 ARG A 48 -0.362 -13.615 -1.120 1.00 5.73 N ATOM 0 H ARG A 48 0.453 -6.813 -2.074 1.00 0.74 H new ATOM 0 HA ARG A 48 3.195 -7.522 -1.958 1.00 0.83 H new ATOM 0 HB2 ARG A 48 0.923 -8.169 -3.918 1.00 1.10 H new ATOM 0 HB3 ARG A 48 2.440 -9.043 -3.852 1.00 1.10 H new ATOM 0 HG2 ARG A 48 1.939 -9.884 -1.600 1.00 1.62 H new ATOM 0 HG3 ARG A 48 0.525 -8.856 -1.475 1.00 1.62 H new ATOM 0 HD2 ARG A 48 -0.581 -10.024 -3.324 1.00 2.79 H new ATOM 0 HD3 ARG A 48 0.877 -10.924 -3.696 1.00 2.79 H new ATOM 0 HE ARG A 48 -0.549 -11.223 -1.077 1.00 3.80 H new ATOM 0 HH11 ARG A 48 0.809 -12.866 -3.936 1.00 4.61 H new ATOM 0 HH12 ARG A 48 0.572 -14.442 -3.174 1.00 4.61 H new ATOM 0 HH21 ARG A 48 -0.758 -13.213 -0.270 1.00 5.73 H new ATOM 0 HH22 ARG A 48 -0.269 -14.627 -1.210 1.00 5.73 H new ATOM 720 N LEU A 49 2.558 -5.311 -4.181 1.00 0.87 N ATOM 721 CA LEU A 49 3.107 -4.452 -5.237 1.00 1.03 C ATOM 722 C LEU A 49 4.000 -3.324 -4.694 1.00 1.16 C ATOM 723 O LEU A 49 4.588 -2.590 -5.490 1.00 1.48 O ATOM 724 CB LEU A 49 1.971 -3.957 -6.151 1.00 1.19 C ATOM 725 CG LEU A 49 1.679 -4.809 -7.400 1.00 1.26 C ATOM 726 CD1 LEU A 49 2.840 -4.813 -8.395 1.00 1.93 C ATOM 727 CD2 LEU A 49 1.325 -6.262 -7.077 1.00 2.12 C ATOM 0 H LEU A 49 1.702 -4.938 -3.770 1.00 0.87 H new ATOM 0 HA LEU A 49 3.784 -5.050 -5.847 1.00 1.03 H new ATOM 0 HB2 LEU A 49 1.058 -3.894 -5.559 1.00 1.19 H new ATOM 0 HB3 LEU A 49 2.210 -2.944 -6.476 1.00 1.19 H new ATOM 0 HG LEU A 49 0.811 -4.326 -7.849 1.00 1.26 H new ATOM 0 HD11 LEU A 49 2.579 -5.429 -9.256 1.00 1.93 H new ATOM 0 HD12 LEU A 49 3.040 -3.794 -8.725 1.00 1.93 H new ATOM 0 HD13 LEU A 49 3.730 -5.219 -7.914 1.00 1.93 H new ATOM 0 HD21 LEU A 49 1.132 -6.804 -8.003 1.00 2.12 H new ATOM 0 HD22 LEU A 49 2.156 -6.730 -6.549 1.00 2.12 H new ATOM 0 HD23 LEU A 49 0.435 -6.289 -6.448 1.00 2.12 H new ATOM 739 N TYR A 50 4.223 -3.279 -3.376 1.00 1.06 N ATOM 740 CA TYR A 50 5.392 -2.655 -2.748 1.00 1.14 C ATOM 741 C TYR A 50 6.674 -2.847 -3.584 1.00 1.35 C ATOM 742 O TYR A 50 6.911 -3.928 -4.146 1.00 1.86 O ATOM 743 CB TYR A 50 5.569 -3.295 -1.360 1.00 1.51 C ATOM 744 CG TYR A 50 6.842 -2.935 -0.612 1.00 1.67 C ATOM 745 CD1 TYR A 50 8.038 -3.612 -0.911 1.00 3.32 C ATOM 746 CD2 TYR A 50 6.830 -1.944 0.390 1.00 2.03 C ATOM 747 CE1 TYR A 50 9.232 -3.266 -0.255 1.00 4.09 C ATOM 748 CE2 TYR A 50 8.017 -1.628 1.086 1.00 2.69 C ATOM 749 CZ TYR A 50 9.227 -2.278 0.752 1.00 3.41 C ATOM 750 OH TYR A 50 10.377 -2.005 1.426 1.00 4.41 O ATOM 0 H TYR A 50 3.578 -3.687 -2.699 1.00 1.06 H new ATOM 0 HA TYR A 50 5.226 -1.580 -2.672 1.00 1.14 H new ATOM 0 HB2 TYR A 50 4.717 -3.013 -0.742 1.00 1.51 H new ATOM 0 HB3 TYR A 50 5.534 -4.378 -1.475 1.00 1.51 H new ATOM 0 HD1 TYR A 50 8.039 -4.401 -1.648 1.00 3.32 H new ATOM 0 HD2 TYR A 50 5.912 -1.426 0.626 1.00 2.03 H new ATOM 0 HE1 TYR A 50 10.156 -3.758 -0.523 1.00 4.09 H new ATOM 0 HE2 TYR A 50 8.001 -0.889 1.874 1.00 2.69 H new ATOM 0 HH TYR A 50 10.210 -1.300 2.086 1.00 4.41 H new ATOM 760 N ALA A 51 7.533 -1.828 -3.618 1.00 1.55 N ATOM 761 CA ALA A 51 8.860 -1.895 -4.230 1.00 2.20 C ATOM 762 C ALA A 51 9.924 -1.237 -3.333 1.00 2.54 C ATOM 763 O ALA A 51 9.628 -0.306 -2.584 1.00 2.74 O ATOM 764 CB ALA A 51 8.794 -1.279 -5.632 1.00 2.59 C ATOM 0 H ALA A 51 7.322 -0.916 -3.213 1.00 1.55 H new ATOM 0 HA ALA A 51 9.168 -2.936 -4.333 1.00 2.20 H new ATOM 0 HB1 ALA A 51 9.779 -1.325 -6.096 1.00 2.59 H new ATOM 0 HB2 ALA A 51 8.080 -1.835 -6.240 1.00 2.59 H new ATOM 0 HB3 ALA A 51 8.476 -0.239 -5.558 1.00 2.59 H new ATOM 770 N GLY A 52 11.162 -1.735 -3.398 1.00 3.56 N ATOM 771 CA GLY A 52 12.258 -1.325 -2.523 1.00 4.50 C ATOM 772 C GLY A 52 12.850 0.050 -2.850 1.00 4.24 C ATOM 773 O GLY A 52 12.681 0.582 -3.952 1.00 4.33 O ATOM 0 H GLY A 52 11.433 -2.448 -4.075 1.00 3.56 H new ATOM 0 HA2 GLY A 52 11.901 -1.318 -1.493 1.00 4.50 H new ATOM 0 HA3 GLY A 52 13.051 -2.071 -2.580 1.00 4.50 H new ATOM 777 N LYS A 53 13.568 0.621 -1.880 1.00 4.39 N ATOM 778 CA LYS A 53 14.180 1.957 -1.895 1.00 4.42 C ATOM 779 C LYS A 53 15.601 1.927 -2.492 1.00 4.83 C ATOM 780 O LYS A 53 16.570 1.598 -1.797 1.00 5.47 O ATOM 781 CB LYS A 53 14.134 2.478 -0.441 1.00 4.64 C ATOM 782 CG LYS A 53 13.450 3.832 -0.264 1.00 4.94 C ATOM 783 CD LYS A 53 11.961 3.809 -0.571 1.00 5.23 C ATOM 784 CE LYS A 53 11.371 5.159 -0.156 1.00 5.97 C ATOM 785 NZ LYS A 53 9.999 5.319 -0.668 1.00 6.46 N ATOM 0 H LYS A 53 13.751 0.132 -1.004 1.00 4.39 H new ATOM 0 HA LYS A 53 13.632 2.639 -2.545 1.00 4.42 H new ATOM 0 HB2 LYS A 53 13.618 1.743 0.177 1.00 4.64 H new ATOM 0 HB3 LYS A 53 15.154 2.551 -0.064 1.00 4.64 H new ATOM 0 HG2 LYS A 53 13.595 4.171 0.762 1.00 4.94 H new ATOM 0 HG3 LYS A 53 13.935 4.562 -0.913 1.00 4.94 H new ATOM 0 HD2 LYS A 53 11.794 3.631 -1.633 1.00 5.23 H new ATOM 0 HD3 LYS A 53 11.473 2.998 -0.031 1.00 5.23 H new ATOM 0 HE2 LYS A 53 11.368 5.239 0.931 1.00 5.97 H new ATOM 0 HE3 LYS A 53 12.000 5.965 -0.534 1.00 5.97 H new ATOM 0 HZ1 LYS A 53 9.993 6.029 -1.428 1.00 6.46 H new ATOM 0 HZ2 LYS A 53 9.659 4.410 -1.041 1.00 6.46 H new ATOM 0 HZ3 LYS A 53 9.375 5.631 0.103 1.00 6.46 H new ATOM 799 N ALA A 54 15.699 2.243 -3.787 1.00 5.04 N ATOM 800 CA ALA A 54 16.921 2.206 -4.615 1.00 5.91 C ATOM 801 C ALA A 54 16.807 3.037 -5.906 1.00 7.05 C ATOM 802 O ALA A 54 17.513 4.063 -6.039 1.00 8.10 O ATOM 803 CB ALA A 54 17.234 0.740 -4.953 1.00 6.13 C ATOM 0 H ALA A 54 14.886 2.549 -4.321 1.00 5.04 H new ATOM 0 HA ALA A 54 17.729 2.657 -4.039 1.00 5.91 H new ATOM 0 HB1 ALA A 54 18.135 0.692 -5.565 1.00 6.13 H new ATOM 0 HB2 ALA A 54 17.391 0.180 -4.031 1.00 6.13 H new ATOM 0 HB3 ALA A 54 16.398 0.307 -5.503 1.00 6.13 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 0.816 1.259 -1.995 1.00 0.34 FE HETATM 811 FE2 SF4 A 101 3.283 0.220 -1.383 1.00 0.31 FE HETATM 812 FE3 SF4 A 101 1.293 0.232 0.188 1.00 0.28 FE HETATM 813 FE4 SF4 A 101 1.312 -1.416 -1.532 1.00 0.47 FE HETATM 814 S1 SF4 A 101 2.811 -1.392 0.124 1.00 0.35 S HETATM 815 S2 SF4 A 101 -0.486 -0.251 -0.895 1.00 0.49 S HETATM 816 S3 SF4 A 101 2.153 -0.174 -3.207 1.00 0.51 S HETATM 817 S4 SF4 A 101 2.252 2.105 -0.627 1.00 0.25 S