USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 6 ASN : amide:sc= -1.78 K(o=-0.64,f=-8.3!) USER MOD Set 1.2: A 8 THR OG1 : rot 91:sc= 1.14 USER MOD Set 2.1: A 7 THR OG1 : rot 150:sc= 1.01 USER MOD Set 2.2: A 46 LYS NZ :NH3+ -145:sc= 1.2 (180deg=0) USER MOD Single : A 2 SER OG : rot -30:sc= 1.11 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 94:sc= -1.94 USER MOD Single : A 14 ASN : amide:sc= -2.56! C(o=-2.6!,f=-3.8!) USER MOD Single : A 15 THR OG1 : rot 60:sc= -0.955! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.162 K(o=-0.16,f=-2.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 136:sc= -1.39 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 3.853 1.151 3.821 1.00 0.00 N ATOM 26 CA SER A 2 3.683 -0.057 3.061 1.00 0.00 C ATOM 27 C SER A 2 4.772 -0.185 1.999 1.00 0.00 C ATOM 28 O SER A 2 5.444 0.758 1.660 1.00 0.00 O ATOM 29 CB SER A 2 2.300 -0.091 2.406 1.00 0.00 C ATOM 30 OG SER A 2 1.738 -1.332 2.483 1.00 0.00 O ATOM 0 HA SER A 2 3.766 -0.902 3.745 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.648 0.635 2.893 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.384 0.207 1.361 1.00 0.00 H new ATOM 0 HG SER A 2 2.444 -2.011 2.489 1.00 0.00 H new ATOM 36 N CYS A 3 4.944 -1.343 1.487 1.00 0.00 N ATOM 37 CA CYS A 3 5.954 -1.598 0.465 1.00 0.00 C ATOM 38 C CYS A 3 5.326 -1.712 -0.833 1.00 0.00 C ATOM 39 O CYS A 3 4.900 -2.791 -1.257 1.00 0.00 O ATOM 40 CB CYS A 3 6.718 -2.887 0.792 1.00 0.00 C ATOM 41 SG CYS A 3 8.327 -2.609 1.594 1.00 0.00 S ATOM 0 H CYS A 3 4.398 -2.164 1.749 1.00 0.00 H new ATOM 0 HA CYS A 3 6.657 -0.765 0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.102 -3.508 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.875 -3.448 -0.129 1.00 0.00 H new ATOM 46 N CYS A 4 5.275 -0.586 -1.544 1.00 0.00 N ATOM 47 CA CYS A 4 4.701 -0.553 -2.885 1.00 0.00 C ATOM 48 C CYS A 4 5.801 -0.478 -3.937 1.00 0.00 C ATOM 49 O CYS A 4 6.902 -0.067 -3.665 1.00 0.00 O ATOM 50 CB CYS A 4 3.748 0.551 -3.036 1.00 0.00 C ATOM 51 SG CYS A 4 2.173 0.370 -2.134 1.00 0.00 S ATOM 0 H CYS A 4 5.624 0.313 -1.213 1.00 0.00 H new ATOM 0 HA CYS A 4 4.148 -1.480 -3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.231 1.470 -2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.526 0.672 -4.096 1.00 0.00 H new ATOM 56 N PRO A 5 5.518 -0.944 -5.164 1.00 0.00 N ATOM 57 CA PRO A 5 6.494 -0.929 -6.257 1.00 0.00 C ATOM 58 C PRO A 5 6.875 0.408 -6.688 1.00 0.00 C ATOM 59 O PRO A 5 8.014 0.659 -7.085 1.00 0.00 O ATOM 60 CB PRO A 5 5.769 -1.652 -7.403 1.00 0.00 C ATOM 61 CG PRO A 5 4.319 -1.512 -7.085 1.00 0.00 C ATOM 62 CD PRO A 5 4.227 -1.524 -5.587 1.00 0.00 C ATOM 0 HA PRO A 5 7.427 -1.396 -5.942 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.008 -1.203 -8.367 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.063 -2.700 -7.458 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.916 -0.585 -7.494 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.743 -2.329 -7.519 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.384 -0.932 -5.231 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.093 -2.534 -5.200 1.00 0.00 H new ATOM 70 N ASN A 6 5.921 1.327 -6.591 1.00 0.00 N ATOM 71 CA ASN A 6 6.161 2.716 -6.964 1.00 0.00 C ATOM 72 C ASN A 6 4.965 3.597 -6.625 1.00 0.00 C ATOM 73 O ASN A 6 3.944 3.111 -6.130 1.00 0.00 O ATOM 74 CB ASN A 6 6.487 2.824 -8.460 1.00 0.00 C ATOM 75 CG ASN A 6 5.306 2.466 -9.335 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.760 3.321 -10.029 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.912 1.196 -9.315 1.00 0.00 N ATOM 0 H ASN A 6 4.976 1.136 -6.258 1.00 0.00 H new ATOM 0 HA ASN A 6 7.016 3.069 -6.388 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.809 3.841 -8.687 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.323 2.165 -8.695 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.126 0.897 -9.892 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.396 0.521 -8.723 1.00 0.00 H new ATOM 84 N THR A 7 5.082 4.892 -6.906 1.00 0.00 N ATOM 85 CA THR A 7 4.009 5.840 -6.636 1.00 0.00 C ATOM 86 C THR A 7 2.692 5.393 -7.250 1.00 0.00 C ATOM 87 O THR A 7 1.614 5.778 -6.798 1.00 0.00 O ATOM 88 CB THR A 7 4.388 7.230 -7.163 1.00 0.00 C ATOM 89 OG1 THR A 7 5.620 7.659 -6.621 1.00 0.00 O ATOM 90 CG2 THR A 7 3.351 8.288 -6.859 1.00 0.00 C ATOM 0 H THR A 7 5.914 5.309 -7.323 1.00 0.00 H new ATOM 0 HA THR A 7 3.873 5.885 -5.555 1.00 0.00 H new ATOM 0 HB THR A 7 4.459 7.117 -8.245 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.073 8.245 -7.263 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.681 9.247 -7.259 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.402 8.010 -7.319 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.221 8.371 -5.780 1.00 0.00 H new ATOM 98 N THR A 8 2.783 4.559 -8.284 1.00 0.00 N ATOM 99 CA THR A 8 1.601 4.043 -8.954 1.00 0.00 C ATOM 100 C THR A 8 0.808 3.152 -8.011 1.00 0.00 C ATOM 101 O THR A 8 -0.339 3.202 -7.988 1.00 0.00 O ATOM 102 CB THR A 8 1.993 3.266 -10.214 1.00 0.00 C ATOM 103 OG1 THR A 8 2.682 4.103 -11.128 1.00 0.00 O ATOM 104 CG2 THR A 8 0.816 2.672 -10.944 1.00 0.00 C ATOM 0 H THR A 8 3.666 4.228 -8.673 1.00 0.00 H new ATOM 0 HA THR A 8 0.976 4.886 -9.249 1.00 0.00 H new ATOM 0 HB THR A 8 2.629 2.454 -9.861 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.645 4.053 -10.955 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.167 2.136 -11.826 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.290 1.981 -10.285 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.138 3.469 -11.250 1.00 0.00 H new ATOM 112 N GLY A 9 1.520 2.348 -7.243 1.00 0.00 N ATOM 113 CA GLY A 9 0.869 1.466 -6.300 1.00 0.00 C ATOM 114 C GLY A 9 0.056 2.223 -5.323 1.00 0.00 C ATOM 115 O GLY A 9 -1.017 1.802 -4.994 1.00 0.00 O ATOM 0 H GLY A 9 2.538 2.289 -7.255 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.233 0.763 -6.837 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.620 0.878 -5.772 1.00 0.00 H new ATOM 119 N ARG A 10 0.514 3.369 -4.874 1.00 0.00 N ATOM 120 CA ARG A 10 -0.148 4.205 -3.946 1.00 0.00 C ATOM 121 C ARG A 10 -1.476 4.601 -4.562 1.00 0.00 C ATOM 122 O ARG A 10 -2.455 4.868 -3.852 1.00 0.00 O ATOM 123 CB ARG A 10 0.580 5.456 -3.591 1.00 0.00 C ATOM 124 CG ARG A 10 -0.041 6.362 -2.598 1.00 0.00 C ATOM 125 CD ARG A 10 0.285 5.986 -1.162 1.00 0.00 C ATOM 126 NE ARG A 10 1.677 5.905 -0.951 1.00 0.00 N ATOM 127 CZ ARG A 10 2.483 6.964 -0.888 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.986 8.194 -1.026 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.780 6.800 -0.696 1.00 0.00 N ATOM 0 H ARG A 10 1.412 3.749 -5.175 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.239 3.634 -3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.565 5.175 -3.217 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.737 6.023 -4.509 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.295 7.382 -2.785 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.123 6.353 -2.733 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.144 6.725 -0.485 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.177 5.028 -0.922 1.00 0.00 H new ATOM 0 HE ARG A 10 2.092 4.980 -0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.986 8.326 -1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.606 9.003 -0.977 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.166 5.861 -0.596 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.395 7.612 -0.648 1.00 0.00 H new ATOM 143 N ASN A 11 -1.520 4.620 -5.892 1.00 0.00 N ATOM 144 CA ASN A 11 -2.731 4.959 -6.613 1.00 0.00 C ATOM 145 C ASN A 11 -3.793 3.898 -6.367 1.00 0.00 C ATOM 146 O ASN A 11 -4.918 4.211 -5.967 1.00 0.00 O ATOM 147 CB ASN A 11 -2.449 5.089 -8.114 1.00 0.00 C ATOM 148 CG ASN A 11 -3.217 6.229 -8.750 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.304 6.036 -9.296 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.662 7.429 -8.681 1.00 0.00 N ATOM 0 H ASN A 11 -0.723 4.402 -6.490 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.096 5.920 -6.250 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.381 5.244 -8.268 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.711 4.156 -8.612 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.137 8.235 -9.089 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.760 7.548 -8.220 1.00 0.00 H new ATOM 157 N ILE A 12 -3.417 2.643 -6.600 1.00 0.00 N ATOM 158 CA ILE A 12 -4.325 1.526 -6.380 1.00 0.00 C ATOM 159 C ILE A 12 -4.786 1.495 -4.934 1.00 0.00 C ATOM 160 O ILE A 12 -5.982 1.390 -4.651 1.00 0.00 O ATOM 161 CB ILE A 12 -3.645 0.232 -6.726 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.103 0.257 -8.157 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.622 -0.884 -6.541 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.900 -0.598 -8.365 1.00 0.00 C ATOM 0 H ILE A 12 -2.493 2.377 -6.940 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.195 1.655 -7.023 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.790 0.083 -6.066 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.889 -0.068 -8.838 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.856 1.285 -8.423 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.143 -1.831 -6.788 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.957 -0.906 -5.504 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.480 -0.729 -7.196 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.577 -0.526 -9.404 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.096 -0.260 -7.711 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.146 -1.634 -8.133 1.00 0.00 H new ATOM 176 N TYR A 13 -3.827 1.611 -4.020 1.00 0.00 N ATOM 177 CA TYR A 13 -4.130 1.613 -2.598 1.00 0.00 C ATOM 178 C TYR A 13 -5.153 2.700 -2.289 1.00 0.00 C ATOM 179 O TYR A 13 -6.066 2.512 -1.488 1.00 0.00 O ATOM 180 CB TYR A 13 -2.856 1.861 -1.794 1.00 0.00 C ATOM 181 CG TYR A 13 -2.699 0.948 -0.600 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.299 1.261 0.538 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.960 -0.150 -0.680 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.158 0.427 1.628 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.815 -0.976 0.324 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.414 -0.647 1.520 1.00 0.00 C ATOM 187 OH TYR A 13 -2.278 -1.476 2.608 1.00 0.00 O ATOM 0 H TYR A 13 -2.836 1.705 -4.241 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.543 0.643 -2.322 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.994 1.737 -2.450 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.850 2.896 -1.451 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.893 2.160 0.612 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.458 -0.371 -1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.655 0.656 2.559 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.244 -1.887 0.219 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.939 -2.198 2.554 1.00 0.00 H new ATOM 197 N ASN A 14 -4.987 3.847 -2.946 1.00 0.00 N ATOM 198 CA ASN A 14 -5.887 4.973 -2.750 1.00 0.00 C ATOM 199 C ASN A 14 -7.255 4.683 -3.349 1.00 0.00 C ATOM 200 O ASN A 14 -8.281 4.912 -2.703 1.00 0.00 O ATOM 201 CB ASN A 14 -5.297 6.239 -3.377 1.00 0.00 C ATOM 202 CG ASN A 14 -4.908 7.273 -2.339 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.736 8.081 -1.923 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.656 7.247 -1.920 1.00 0.00 N ATOM 0 H ASN A 14 -4.238 4.017 -3.617 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.007 5.130 -1.678 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.420 5.974 -3.967 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.024 6.673 -4.063 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.338 7.918 -1.220 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.007 6.556 -2.296 1.00 0.00 H new ATOM 211 N THR A 15 -7.283 4.176 -4.581 1.00 0.00 N ATOM 212 CA THR A 15 -8.542 3.851 -5.235 1.00 0.00 C ATOM 213 C THR A 15 -9.355 2.899 -4.371 1.00 0.00 C ATOM 214 O THR A 15 -10.588 2.970 -4.315 1.00 0.00 O ATOM 215 CB THR A 15 -8.297 3.219 -6.609 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.985 3.511 -7.064 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.266 3.690 -7.670 1.00 0.00 C ATOM 0 H THR A 15 -6.452 3.984 -5.140 1.00 0.00 H new ATOM 0 HA THR A 15 -9.100 4.778 -5.372 1.00 0.00 H new ATOM 0 HB THR A 15 -8.440 2.148 -6.464 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.331 3.152 -6.429 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.034 3.202 -8.617 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.283 3.438 -7.371 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.180 4.770 -7.788 1.00 0.00 H new ATOM 225 N CYS A 16 -8.650 2.012 -3.676 1.00 0.00 N ATOM 226 CA CYS A 16 -9.279 1.040 -2.803 1.00 0.00 C ATOM 227 C CYS A 16 -9.690 1.697 -1.485 1.00 0.00 C ATOM 228 O CYS A 16 -10.869 1.711 -1.128 1.00 0.00 O ATOM 229 CB CYS A 16 -8.310 -0.055 -2.547 1.00 0.00 C ATOM 230 SG CYS A 16 -8.235 -0.668 -0.835 1.00 0.00 S ATOM 0 H CYS A 16 -7.632 1.951 -3.705 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.176 0.642 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.556 -0.891 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.317 0.291 -2.832 1.00 0.00 H new ATOM 235 N ARG A 17 -8.714 2.245 -0.770 1.00 0.00 N ATOM 236 CA ARG A 17 -8.977 2.903 0.465 1.00 0.00 C ATOM 237 C ARG A 17 -10.107 3.919 0.345 1.00 0.00 C ATOM 238 O ARG A 17 -11.071 3.888 1.093 1.00 0.00 O ATOM 239 CB ARG A 17 -7.712 3.592 0.948 1.00 0.00 C ATOM 240 CG ARG A 17 -7.050 2.877 2.083 1.00 0.00 C ATOM 241 CD ARG A 17 -7.216 3.645 3.388 1.00 0.00 C ATOM 242 NE ARG A 17 -6.079 4.509 3.674 1.00 0.00 N ATOM 243 CZ ARG A 17 -5.931 5.190 4.797 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.836 5.108 5.763 1.00 0.00 N ATOM 245 NH2 ARG A 17 -4.856 5.958 4.975 1.00 0.00 N ATOM 0 H ARG A 17 -7.731 2.236 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.294 2.149 1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.010 3.672 0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.955 4.608 1.259 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.478 1.880 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.990 2.748 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.123 4.248 3.339 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.347 2.939 4.208 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.352 4.594 2.964 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.657 4.515 5.644 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.711 5.638 6.625 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.147 6.020 4.244 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.742 6.483 5.842 1.00 0.00 H new ATOM 259 N PHE A 18 -9.988 4.803 -0.604 1.00 0.00 N ATOM 260 CA PHE A 18 -10.998 5.813 -0.841 1.00 0.00 C ATOM 261 C PHE A 18 -12.221 5.184 -1.484 1.00 0.00 C ATOM 262 O PHE A 18 -13.303 5.770 -1.506 1.00 0.00 O ATOM 263 CB PHE A 18 -10.447 6.920 -1.735 1.00 0.00 C ATOM 264 CG PHE A 18 -9.462 7.812 -1.031 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.332 7.284 -0.433 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.666 9.187 -0.974 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.430 8.096 0.185 1.00 0.00 C ATOM 268 CE2 PHE A 18 -8.765 10.010 -0.334 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.645 9.467 0.243 1.00 0.00 C ATOM 0 H PHE A 18 -9.191 4.850 -1.239 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.284 6.250 0.116 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.965 6.471 -2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.275 7.524 -2.106 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.163 6.218 -0.456 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.542 9.615 -1.438 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.543 7.672 0.632 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.939 11.075 -0.287 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.931 10.105 0.742 1.00 0.00 H new ATOM 279 N GLY A 19 -12.048 3.965 -2.006 1.00 0.00 N ATOM 280 CA GLY A 19 -13.150 3.275 -2.635 1.00 0.00 C ATOM 281 C GLY A 19 -14.033 2.578 -1.618 1.00 0.00 C ATOM 282 O GLY A 19 -15.206 2.328 -1.879 1.00 0.00 O ATOM 0 H GLY A 19 -11.166 3.453 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.746 3.987 -3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.763 2.542 -3.343 1.00 0.00 H new ATOM 286 N GLY A 20 -13.455 2.267 -0.457 1.00 0.00 N ATOM 287 CA GLY A 20 -14.208 1.606 0.551 1.00 0.00 C ATOM 288 C GLY A 20 -13.655 0.292 0.872 1.00 0.00 C ATOM 289 O GLY A 20 -14.412 -0.612 1.097 1.00 0.00 O ATOM 0 H GLY A 20 -12.484 2.467 -0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.228 2.221 1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.240 1.494 0.218 1.00 0.00 H new ATOM 293 N GLY A 21 -12.329 0.171 0.875 1.00 0.00 N ATOM 294 CA GLY A 21 -11.712 -1.071 1.143 1.00 0.00 C ATOM 295 C GLY A 21 -11.064 -1.094 2.518 1.00 0.00 C ATOM 296 O GLY A 21 -11.535 -0.446 3.450 1.00 0.00 O ATOM 0 H GLY A 21 -11.682 0.938 0.691 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.454 -1.867 1.077 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.958 -1.274 0.382 1.00 0.00 H new ATOM 300 N SER A 22 -9.981 -1.850 2.635 1.00 0.00 N ATOM 301 CA SER A 22 -9.257 -1.976 3.893 1.00 0.00 C ATOM 302 C SER A 22 -7.750 -1.940 3.630 1.00 0.00 C ATOM 303 O SER A 22 -7.293 -1.288 2.690 1.00 0.00 O ATOM 304 CB SER A 22 -9.650 -3.275 4.600 1.00 0.00 C ATOM 305 OG SER A 22 -9.693 -3.093 6.009 1.00 0.00 O ATOM 0 H SER A 22 -9.582 -2.390 1.867 1.00 0.00 H new ATOM 0 HA SER A 22 -9.518 -1.140 4.542 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.624 -3.608 4.242 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.935 -4.059 4.352 1.00 0.00 H new ATOM 0 HG SER A 22 -9.948 -3.935 6.440 1.00 0.00 H new ATOM 311 N ARG A 23 -6.972 -2.640 4.456 1.00 0.00 N ATOM 312 CA ARG A 23 -5.529 -2.673 4.294 1.00 0.00 C ATOM 313 C ARG A 23 -5.100 -3.923 3.532 1.00 0.00 C ATOM 314 O ARG A 23 -4.328 -3.850 2.582 1.00 0.00 O ATOM 315 CB ARG A 23 -4.837 -2.609 5.652 1.00 0.00 C ATOM 316 CG ARG A 23 -5.089 -1.316 6.409 1.00 0.00 C ATOM 317 CD ARG A 23 -4.923 -0.149 5.514 1.00 0.00 C ATOM 318 NE ARG A 23 -6.116 0.082 4.695 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.241 0.583 5.180 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.329 0.923 6.460 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.278 0.772 4.373 1.00 0.00 N ATOM 0 H ARG A 23 -7.322 -3.189 5.241 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.230 -1.800 3.713 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.175 -3.447 6.261 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.763 -2.732 5.508 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.096 -1.322 6.825 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.398 -1.239 7.248 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.713 0.739 6.110 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.062 -0.308 4.865 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.078 -0.155 3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.526 0.799 7.077 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.199 1.309 6.827 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.205 0.531 3.384 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.147 1.158 4.742 1.00 0.00 H new ATOM 335 N GLN A 24 -5.615 -5.063 3.960 1.00 0.00 N ATOM 336 CA GLN A 24 -5.292 -6.322 3.298 1.00 0.00 C ATOM 337 C GLN A 24 -5.824 -6.308 1.881 1.00 0.00 C ATOM 338 O GLN A 24 -5.128 -6.683 0.943 1.00 0.00 O ATOM 339 CB GLN A 24 -5.871 -7.505 4.080 1.00 0.00 C ATOM 340 CG GLN A 24 -4.819 -8.327 4.805 1.00 0.00 C ATOM 341 CD GLN A 24 -5.207 -9.793 4.929 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.030 -10.295 4.161 1.00 0.00 O ATOM 343 NE2 GLN A 24 -4.611 -10.480 5.891 1.00 0.00 N ATOM 0 H GLN A 24 -6.251 -5.147 4.753 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.208 -6.436 3.266 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.593 -7.131 4.806 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.416 -8.152 3.393 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.871 -8.249 4.272 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.660 -7.911 5.800 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.936 -10.021 6.503 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.827 -11.468 6.021 1.00 0.00 H new ATOM 352 N VAL A 25 -7.065 -5.864 1.731 1.00 0.00 N ATOM 353 CA VAL A 25 -7.692 -5.783 0.426 1.00 0.00 C ATOM 354 C VAL A 25 -6.923 -4.820 -0.379 1.00 0.00 C ATOM 355 O VAL A 25 -6.656 -5.101 -1.544 1.00 0.00 O ATOM 356 CB VAL A 25 -9.160 -5.330 0.522 1.00 0.00 C ATOM 357 CG1 VAL A 25 -9.841 -5.458 -0.748 1.00 0.00 C ATOM 358 CG2 VAL A 25 -9.900 -6.133 1.578 1.00 0.00 C ATOM 0 H VAL A 25 -7.656 -5.554 2.502 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.693 -6.771 -0.034 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.155 -4.277 0.805 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.875 -5.129 -0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.339 -4.842 -1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.823 -6.500 -1.067 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.936 -5.798 1.630 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.874 -7.191 1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.422 -5.988 2.547 1.00 0.00 H new ATOM 368 N CYS A 26 -6.538 -3.688 0.149 1.00 0.00 N ATOM 369 CA CYS A 26 -5.771 -2.687 -0.517 1.00 0.00 C ATOM 370 C CYS A 26 -4.424 -3.288 -0.914 1.00 0.00 C ATOM 371 O CYS A 26 -3.959 -3.100 -2.039 1.00 0.00 O ATOM 372 CB CYS A 26 -5.545 -1.459 0.306 1.00 0.00 C ATOM 373 SG CYS A 26 -6.451 0.007 -0.162 1.00 0.00 S ATOM 0 H CYS A 26 -6.768 -3.433 1.109 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.342 -2.371 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.792 -1.694 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.481 -1.223 0.278 1.00 0.00 H new ATOM 378 N ALA A 27 -3.828 -4.018 -0.022 1.00 0.00 N ATOM 379 CA ALA A 27 -2.539 -4.657 -0.248 1.00 0.00 C ATOM 380 C ALA A 27 -2.623 -5.609 -1.420 1.00 0.00 C ATOM 381 O ALA A 27 -1.740 -5.647 -2.269 1.00 0.00 O ATOM 382 CB ALA A 27 -2.056 -5.390 0.921 1.00 0.00 C ATOM 0 H ALA A 27 -4.218 -4.198 0.903 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.831 -3.854 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.092 -5.845 0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.944 -4.703 1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.772 -6.169 1.183 1.00 0.00 H new ATOM 388 N SER A 28 -3.712 -6.367 -1.474 1.00 0.00 N ATOM 389 CA SER A 28 -3.924 -7.312 -2.555 1.00 0.00 C ATOM 390 C SER A 28 -4.350 -6.585 -3.831 1.00 0.00 C ATOM 391 O SER A 28 -4.397 -7.181 -4.907 1.00 0.00 O ATOM 392 CB SER A 28 -4.981 -8.341 -2.159 1.00 0.00 C ATOM 393 OG SER A 28 -4.387 -9.478 -1.548 1.00 0.00 O ATOM 0 H SER A 28 -4.459 -6.343 -0.780 1.00 0.00 H new ATOM 0 HA SER A 28 -2.984 -7.828 -2.748 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.695 -7.887 -1.472 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.541 -8.650 -3.042 1.00 0.00 H new ATOM 0 HG SER A 28 -5.086 -10.120 -1.303 1.00 0.00 H new ATOM 399 N LEU A 29 -4.652 -5.297 -3.706 1.00 0.00 N ATOM 400 CA LEU A 29 -5.072 -4.492 -4.843 1.00 0.00 C ATOM 401 C LEU A 29 -3.871 -3.800 -5.479 1.00 0.00 C ATOM 402 O LEU A 29 -3.832 -3.606 -6.696 1.00 0.00 O ATOM 403 CB LEU A 29 -6.114 -3.458 -4.413 1.00 0.00 C ATOM 404 CG LEU A 29 -7.525 -3.700 -4.956 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.365 -4.449 -3.932 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.183 -2.385 -5.330 1.00 0.00 C ATOM 0 H LEU A 29 -4.613 -4.788 -2.823 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.525 -5.153 -5.583 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.158 -3.439 -3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.780 -2.472 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.451 -4.313 -5.855 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.365 -4.614 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.899 -5.410 -3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.433 -3.861 -3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.185 -2.576 -5.714 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.248 -1.747 -4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.590 -1.886 -6.096 1.00 0.00 H new ATOM 418 N SER A 30 -2.898 -3.437 -4.655 1.00 0.00 N ATOM 419 CA SER A 30 -1.693 -2.767 -5.143 1.00 0.00 C ATOM 420 C SER A 30 -0.494 -3.711 -5.150 1.00 0.00 C ATOM 421 O SER A 30 0.444 -3.429 -5.773 1.00 0.00 O ATOM 422 CB SER A 30 -1.390 -1.538 -4.285 1.00 0.00 C ATOM 423 OG SER A 30 -2.566 -0.793 -4.018 1.00 0.00 O ATOM 0 H SER A 30 -2.916 -3.593 -3.647 1.00 0.00 H new ATOM 0 HA SER A 30 -1.878 -2.452 -6.170 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.934 -1.851 -3.346 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.664 -0.905 -4.796 1.00 0.00 H new ATOM 0 HG SER A 30 -2.578 -0.528 -3.075 1.00 0.00 H new ATOM 429 N GLY A 31 -0.619 -4.833 -4.440 1.00 0.00 N ATOM 430 CA GLY A 31 0.385 -5.800 -4.379 1.00 0.00 C ATOM 431 C GLY A 31 1.511 -5.372 -3.458 1.00 0.00 C ATOM 432 O GLY A 31 2.604 -5.921 -3.521 1.00 0.00 O ATOM 0 H GLY A 31 -1.450 -5.064 -3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.036 -6.742 -4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.780 -5.980 -5.379 1.00 0.00 H new ATOM 436 N CYS A 32 1.236 -4.391 -2.597 1.00 0.00 N ATOM 437 CA CYS A 32 2.241 -3.906 -1.668 1.00 0.00 C ATOM 438 C CYS A 32 2.286 -4.765 -0.447 1.00 0.00 C ATOM 439 O CYS A 32 1.432 -5.620 -0.244 1.00 0.00 O ATOM 440 CB CYS A 32 1.953 -2.459 -1.279 1.00 0.00 C ATOM 441 SG CYS A 32 1.501 -1.380 -2.685 1.00 0.00 S ATOM 0 H CYS A 32 0.332 -3.924 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 32 3.212 -3.951 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.143 -2.445 -0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.833 -2.045 -0.786 1.00 0.00 H new ATOM 446 N LYS A 33 3.301 -4.520 0.322 1.00 0.00 N ATOM 447 CA LYS A 33 3.480 -5.272 1.564 1.00 0.00 C ATOM 448 C LYS A 33 3.029 -4.445 2.762 1.00 0.00 C ATOM 449 O LYS A 33 3.450 -3.297 2.933 1.00 0.00 O ATOM 450 CB LYS A 33 4.943 -5.682 1.728 1.00 0.00 C ATOM 451 CG LYS A 33 5.128 -7.162 2.030 1.00 0.00 C ATOM 452 CD LYS A 33 4.952 -8.013 0.787 1.00 0.00 C ATOM 453 CE LYS A 33 3.508 -8.455 0.602 1.00 0.00 C ATOM 454 NZ LYS A 33 3.405 -9.661 -0.232 1.00 0.00 N ATOM 0 H LYS A 33 4.018 -3.820 0.132 1.00 0.00 H new ATOM 0 HA LYS A 33 2.865 -6.171 1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.486 -5.435 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.388 -5.097 2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.122 -7.327 2.447 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.409 -7.472 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.274 -7.448 -0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.595 -8.891 0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.060 -8.649 1.577 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.937 -7.647 0.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.405 -9.929 -0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.809 -9.469 -1.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.928 -10.440 0.217 1.00 0.00 H new ATOM 468 N ILE A 34 2.172 -5.028 3.591 1.00 0.00 N ATOM 469 CA ILE A 34 1.668 -4.344 4.778 1.00 0.00 C ATOM 470 C ILE A 34 2.610 -4.519 5.965 1.00 0.00 C ATOM 471 O ILE A 34 2.708 -5.607 6.538 1.00 0.00 O ATOM 472 CB ILE A 34 0.300 -4.865 5.168 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.562 -4.902 3.941 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.243 -3.991 6.256 1.00 0.00 C ATOM 475 CD1 ILE A 34 -0.642 -3.583 3.203 1.00 0.00 C ATOM 0 H ILE A 34 1.811 -5.973 3.464 1.00 0.00 H new ATOM 0 HA ILE A 34 1.600 -3.286 4.524 1.00 0.00 H new ATOM 0 HB ILE A 34 0.339 -5.881 5.561 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.177 -5.663 3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.568 -5.208 4.226 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.229 -4.349 6.552 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.427 -4.021 7.115 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.323 -2.966 5.894 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.284 -3.694 2.329 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.056 -2.821 3.863 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.356 -3.283 2.885 1.00 0.00 H new ATOM 487 N ILE A 35 3.302 -3.449 6.324 1.00 0.00 N ATOM 488 CA ILE A 35 4.242 -3.482 7.450 1.00 0.00 C ATOM 489 C ILE A 35 3.572 -2.995 8.725 1.00 0.00 C ATOM 490 O ILE A 35 2.762 -2.060 8.714 1.00 0.00 O ATOM 491 CB ILE A 35 5.489 -2.626 7.158 1.00 0.00 C ATOM 492 CG1 ILE A 35 6.517 -2.783 8.278 1.00 0.00 C ATOM 493 CG2 ILE A 35 5.100 -1.195 6.977 1.00 0.00 C ATOM 494 CD1 ILE A 35 7.732 -3.585 7.867 1.00 0.00 C ATOM 0 H ILE A 35 3.235 -2.545 5.857 1.00 0.00 H new ATOM 0 HA ILE A 35 4.555 -4.517 7.586 1.00 0.00 H new ATOM 0 HB ILE A 35 5.948 -2.972 6.232 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.837 -1.795 8.609 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.043 -3.267 9.132 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.989 -0.599 6.771 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.405 -1.110 6.142 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.621 -0.830 7.886 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.421 -3.658 8.708 1.00 0.00 H new ATOM 0 HD12 ILE A 35 7.422 -4.585 7.564 1.00 0.00 H new ATOM 0 HD13 ILE A 35 8.229 -3.090 7.033 1.00 0.00 H new ATOM 506 N SER A 36 3.911 -3.632 9.846 1.00 0.00 N ATOM 507 CA SER A 36 3.346 -3.256 11.136 1.00 0.00 C ATOM 508 C SER A 36 4.282 -2.330 11.898 1.00 0.00 C ATOM 509 O SER A 36 4.356 -2.380 13.130 1.00 0.00 O ATOM 510 CB SER A 36 3.061 -4.515 11.976 1.00 0.00 C ATOM 511 OG SER A 36 1.954 -4.322 12.827 1.00 0.00 O ATOM 0 H SER A 36 4.572 -4.408 9.884 1.00 0.00 H new ATOM 0 HA SER A 36 2.413 -2.724 10.952 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.871 -5.361 11.315 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.940 -4.765 12.570 1.00 0.00 H new ATOM 0 HG SER A 36 1.795 -5.137 13.347 1.00 0.00 H new ATOM 517 N ALA A 37 4.995 -1.518 11.158 1.00 0.00 N ATOM 518 CA ALA A 37 5.923 -0.594 11.759 1.00 0.00 C ATOM 519 C ALA A 37 6.378 0.434 10.751 1.00 0.00 C ATOM 520 O ALA A 37 5.796 0.548 9.669 1.00 0.00 O ATOM 521 CB ALA A 37 7.126 -1.314 12.335 1.00 0.00 C ATOM 0 H ALA A 37 4.951 -1.478 10.140 1.00 0.00 H new ATOM 0 HA ALA A 37 5.402 -0.091 12.573 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.806 -0.588 12.780 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.797 -2.019 13.099 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.642 -1.854 11.541 1.00 0.00 H new ATOM 527 N SER A 38 7.412 1.176 11.106 1.00 0.00 N ATOM 528 CA SER A 38 7.932 2.215 10.236 1.00 0.00 C ATOM 529 C SER A 38 9.077 1.690 9.359 1.00 0.00 C ATOM 530 O SER A 38 9.886 2.465 8.857 1.00 0.00 O ATOM 531 CB SER A 38 8.421 3.404 11.061 1.00 0.00 C ATOM 532 OG SER A 38 7.581 3.630 12.179 1.00 0.00 O ATOM 0 H SER A 38 7.908 1.078 11.992 1.00 0.00 H new ATOM 0 HA SER A 38 7.120 2.536 9.584 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.441 3.221 11.400 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.448 4.297 10.437 1.00 0.00 H new ATOM 0 HG SER A 38 7.917 4.395 12.691 1.00 0.00 H new ATOM 538 N THR A 39 9.124 0.378 9.183 1.00 0.00 N ATOM 539 CA THR A 39 10.165 -0.227 8.373 1.00 0.00 C ATOM 540 C THR A 39 9.551 -0.993 7.216 1.00 0.00 C ATOM 541 O THR A 39 8.324 -1.062 7.088 1.00 0.00 O ATOM 542 CB THR A 39 11.018 -1.135 9.237 1.00 0.00 C ATOM 543 OG1 THR A 39 11.076 -0.675 10.573 1.00 0.00 O ATOM 544 CG2 THR A 39 12.446 -1.271 8.742 1.00 0.00 C ATOM 0 H THR A 39 8.459 -0.281 9.587 1.00 0.00 H new ATOM 0 HA THR A 39 10.801 0.554 7.957 1.00 0.00 H new ATOM 0 HB THR A 39 10.529 -2.108 9.180 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.632 -1.283 11.104 1.00 0.00 H new ATOM 0 HG21 THR A 39 13.000 -1.934 9.406 1.00 0.00 H new ATOM 0 HG22 THR A 39 12.444 -1.686 7.734 1.00 0.00 H new ATOM 0 HG23 THR A 39 12.922 -0.290 8.729 1.00 0.00 H new ATOM 552 N CYS A 40 10.400 -1.572 6.381 1.00 0.00 N ATOM 553 CA CYS A 40 9.940 -2.314 5.245 1.00 0.00 C ATOM 554 C CYS A 40 11.056 -3.221 4.719 1.00 0.00 C ATOM 555 O CYS A 40 12.214 -2.820 4.661 1.00 0.00 O ATOM 556 CB CYS A 40 9.452 -1.411 4.130 1.00 0.00 C ATOM 557 SG CYS A 40 7.848 -1.866 3.424 1.00 0.00 S ATOM 0 H CYS A 40 11.414 -1.535 6.480 1.00 0.00 H new ATOM 0 HA CYS A 40 9.096 -2.919 5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.389 -0.391 4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.195 -1.409 3.333 1.00 0.00 H new ATOM 562 N PRO A 41 10.713 -4.462 4.327 1.00 0.00 N ATOM 563 CA PRO A 41 11.687 -5.418 3.801 1.00 0.00 C ATOM 564 C PRO A 41 12.164 -5.064 2.397 1.00 0.00 C ATOM 565 O PRO A 41 11.931 -3.956 1.914 1.00 0.00 O ATOM 566 CB PRO A 41 10.912 -6.741 3.792 1.00 0.00 C ATOM 567 CG PRO A 41 9.491 -6.340 3.637 1.00 0.00 C ATOM 568 CD PRO A 41 9.349 -5.027 4.358 1.00 0.00 C ATOM 0 HA PRO A 41 12.596 -5.442 4.402 1.00 0.00 H new ATOM 0 HB2 PRO A 41 11.234 -7.384 2.973 1.00 0.00 H new ATOM 0 HB3 PRO A 41 11.068 -7.299 4.715 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.227 -6.238 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.825 -7.092 4.061 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.633 -4.373 3.861 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.997 -5.167 5.380 1.00 0.00 H new ATOM 576 N SER A 42 12.809 -6.013 1.735 1.00 0.00 N ATOM 577 CA SER A 42 13.312 -5.800 0.384 1.00 0.00 C ATOM 578 C SER A 42 12.200 -6.032 -0.601 1.00 0.00 C ATOM 579 O SER A 42 12.411 -6.683 -1.581 1.00 0.00 O ATOM 580 CB SER A 42 14.488 -6.740 0.103 1.00 0.00 C ATOM 581 OG SER A 42 15.415 -6.138 -0.743 1.00 0.00 O ATOM 0 H SER A 42 12.997 -6.942 2.112 1.00 0.00 H new ATOM 0 HA SER A 42 13.667 -4.774 0.285 1.00 0.00 H new ATOM 0 HB2 SER A 42 14.971 -7.015 1.041 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.122 -7.662 -0.349 1.00 0.00 H new ATOM 0 HG SER A 42 16.158 -6.756 -0.907 1.00 0.00 H new ATOM 587 N ASP A 43 11.032 -5.478 -0.326 1.00 0.00 N ATOM 588 CA ASP A 43 9.889 -5.607 -1.165 1.00 0.00 C ATOM 589 C ASP A 43 9.494 -4.257 -1.728 1.00 0.00 C ATOM 590 O ASP A 43 8.330 -3.864 -1.691 1.00 0.00 O ATOM 591 CB ASP A 43 8.698 -6.228 -0.452 1.00 0.00 C ATOM 592 CG ASP A 43 7.686 -6.853 -1.344 1.00 0.00 C ATOM 593 OD1 ASP A 43 7.887 -8.020 -1.745 1.00 0.00 O ATOM 594 OD2 ASP A 43 6.700 -6.169 -1.681 1.00 0.00 O ATOM 0 H ASP A 43 10.865 -4.917 0.509 1.00 0.00 H new ATOM 0 HA ASP A 43 10.173 -6.282 -1.973 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.064 -6.984 0.243 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.208 -5.458 0.144 1.00 0.00 H new ATOM 599 N TYR A 44 10.486 -3.537 -2.253 1.00 0.00 N ATOM 600 CA TYR A 44 10.264 -2.212 -2.839 1.00 0.00 C ATOM 601 C TYR A 44 9.426 -1.339 -1.904 1.00 0.00 C ATOM 602 O TYR A 44 8.203 -1.311 -2.000 1.00 0.00 O ATOM 603 CB TYR A 44 9.577 -2.315 -4.210 1.00 0.00 C ATOM 604 CG TYR A 44 8.789 -3.590 -4.426 1.00 0.00 C ATOM 605 CD1 TYR A 44 9.427 -4.769 -4.793 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.408 -3.618 -4.262 1.00 0.00 C ATOM 607 CE1 TYR A 44 8.713 -5.937 -4.993 1.00 0.00 C ATOM 608 CE2 TYR A 44 6.691 -4.782 -4.458 1.00 0.00 C ATOM 609 CZ TYR A 44 7.346 -5.933 -4.823 1.00 0.00 C ATOM 610 OH TYR A 44 6.631 -7.096 -5.018 1.00 0.00 O ATOM 0 H TYR A 44 11.456 -3.850 -2.285 1.00 0.00 H new ATOM 0 HA TYR A 44 11.241 -1.749 -2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.906 -1.464 -4.331 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.336 -2.236 -4.989 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.499 -4.773 -4.924 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.888 -2.715 -3.977 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.223 -6.845 -5.280 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.619 -4.787 -4.325 1.00 0.00 H new ATOM 0 HH TYR A 44 5.679 -6.926 -4.858 1.00 0.00 H new ATOM 620 N PRO A 45 10.081 -0.646 -0.994 1.00 0.00 N ATOM 621 CA PRO A 45 9.398 0.200 -0.092 1.00 0.00 C ATOM 622 C PRO A 45 8.980 1.514 -0.671 1.00 0.00 C ATOM 623 O PRO A 45 9.361 2.584 -0.215 1.00 0.00 O ATOM 624 CB PRO A 45 10.457 0.429 0.955 1.00 0.00 C ATOM 625 CG PRO A 45 11.757 0.343 0.220 1.00 0.00 C ATOM 626 CD PRO A 45 11.546 -0.631 -0.807 1.00 0.00 C ATOM 0 HA PRO A 45 8.463 -0.245 0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.337 1.402 1.431 1.00 0.00 H new ATOM 0 HB3 PRO A 45 10.400 -0.321 1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 45 12.034 1.308 -0.204 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.566 0.044 0.886 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.063 -0.358 -1.727 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.920 -1.611 -0.510 1.00 0.00 H new ATOM 634 N LYS A 46 8.192 1.435 -1.732 1.00 0.00 N ATOM 635 CA LYS A 46 7.719 2.624 -2.422 1.00 0.00 C ATOM 636 C LYS A 46 6.232 2.853 -2.167 1.00 0.00 C ATOM 637 O LYS A 46 5.596 3.549 -2.979 1.00 0.00 O ATOM 638 CB LYS A 46 7.985 2.513 -3.925 1.00 0.00 C ATOM 639 CG LYS A 46 8.966 3.541 -4.449 1.00 0.00 C ATOM 640 CD LYS A 46 8.480 4.957 -4.203 1.00 0.00 C ATOM 641 CE LYS A 46 7.629 5.465 -5.352 1.00 0.00 C ATOM 642 NZ LYS A 46 7.902 6.896 -5.660 1.00 0.00 N ATOM 643 OXT LYS A 46 5.722 2.329 -1.156 1.00 0.00 O ATOM 0 H LYS A 46 7.866 0.556 -2.135 1.00 0.00 H new ATOM 0 HA LYS A 46 8.268 3.479 -2.029 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.366 1.516 -4.145 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.041 2.619 -4.460 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.933 3.399 -3.967 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.117 3.389 -5.518 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.901 4.988 -3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.336 5.617 -4.065 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.820 4.861 -6.239 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.575 5.343 -5.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.021 7.362 -5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.275 7.369 -4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.601 6.959 -6.427 1.00 0.00 H new