USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 323 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 2 SER OG : rot 161:sc= -0.0129 USER MOD Set 1.2: A 13 TYR OH : rot 30:sc= -1.38 USER MOD Set 2.1: A 6 ASN : amide:sc= -1.76 K(o=-0.59,f=-8.4!) USER MOD Set 2.2: A 8 THR OG1 : rot 92:sc= 1.17 USER MOD Single : A 1 LYS N :NH3+ -117:sc= 0.0516 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0204 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -2.15! C(o=-2.1!,f=-2.8!) USER MOD Single : A 15 THR OG1 : rot 60:sc= -0.616! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.252 K(o=-0.25,f=-2.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 131:sc= 0.408 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 Single : A 46 LYS NZ :NH3+ -146:sc= -1.63 (180deg=-2.29) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.177 3.144 6.258 1.00 0.00 N ATOM 2 CA LYS A 1 3.284 2.542 5.477 1.00 0.00 C ATOM 3 C LYS A 1 2.837 1.282 4.755 1.00 0.00 C ATOM 4 O LYS A 1 1.885 0.628 5.174 1.00 0.00 O ATOM 5 CB LYS A 1 4.440 2.233 6.433 1.00 0.00 C ATOM 6 CG LYS A 1 5.727 1.840 5.732 1.00 0.00 C ATOM 7 CD LYS A 1 6.418 3.043 5.108 1.00 0.00 C ATOM 8 CE LYS A 1 6.816 4.065 6.158 1.00 0.00 C ATOM 9 NZ LYS A 1 7.734 5.095 5.609 1.00 0.00 N ATOM 0 H1 LYS A 1 1.961 4.089 5.882 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.333 2.541 6.185 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.460 3.225 7.256 1.00 0.00 H new ATOM 0 HA LYS A 1 3.608 3.249 4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.629 3.108 7.055 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.140 1.426 7.101 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.399 1.364 6.446 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.510 1.103 4.958 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.304 2.714 4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.753 3.508 4.380 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.922 4.548 6.551 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.298 3.558 6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.982 5.773 6.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.599 4.637 5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.265 5.597 4.828 1.00 0.00 H new ATOM 25 N SER A 2 3.532 0.939 3.684 1.00 0.00 N ATOM 26 CA SER A 2 3.211 -0.218 2.904 1.00 0.00 C ATOM 27 C SER A 2 4.240 -0.428 1.801 1.00 0.00 C ATOM 28 O SER A 2 4.466 0.411 0.960 1.00 0.00 O ATOM 29 CB SER A 2 1.806 -0.097 2.295 1.00 0.00 C ATOM 30 OG SER A 2 1.094 -1.255 2.425 1.00 0.00 O ATOM 0 H SER A 2 4.335 1.465 3.339 1.00 0.00 H new ATOM 0 HA SER A 2 3.228 -1.082 3.568 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.268 0.717 2.782 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.889 0.162 1.239 1.00 0.00 H new ATOM 0 HG SER A 2 0.139 -1.067 2.310 1.00 0.00 H new ATOM 36 N CYS A 3 4.875 -1.558 1.812 1.00 0.00 N ATOM 37 CA CYS A 3 5.884 -1.891 0.818 1.00 0.00 C ATOM 38 C CYS A 3 5.281 -1.935 -0.502 1.00 0.00 C ATOM 39 O CYS A 3 4.886 -2.998 -0.987 1.00 0.00 O ATOM 40 CB CYS A 3 6.531 -3.238 1.147 1.00 0.00 C ATOM 41 SG CYS A 3 8.253 -3.112 1.724 1.00 0.00 S ATOM 0 H CYS A 3 4.718 -2.288 2.507 1.00 0.00 H new ATOM 0 HA CYS A 3 6.657 -1.123 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.938 -3.737 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.501 -3.870 0.259 1.00 0.00 H new ATOM 46 N CYS A 4 5.221 -0.773 -1.142 1.00 0.00 N ATOM 47 CA CYS A 4 4.666 -0.677 -2.490 1.00 0.00 C ATOM 48 C CYS A 4 5.779 -0.455 -3.513 1.00 0.00 C ATOM 49 O CYS A 4 6.761 0.159 -3.237 1.00 0.00 O ATOM 50 CB CYS A 4 3.644 0.395 -2.577 1.00 0.00 C ATOM 51 SG CYS A 4 2.081 0.066 -1.710 1.00 0.00 S ATOM 0 H CYS A 4 5.547 0.112 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 4 4.172 -1.621 -2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.073 1.314 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.423 0.577 -3.629 1.00 0.00 H new ATOM 56 N PRO A 5 5.630 -1.026 -4.726 1.00 0.00 N ATOM 57 CA PRO A 5 6.630 -0.894 -5.790 1.00 0.00 C ATOM 58 C PRO A 5 6.959 0.488 -6.105 1.00 0.00 C ATOM 59 O PRO A 5 8.062 0.956 -5.836 1.00 0.00 O ATOM 60 CB PRO A 5 5.977 -1.568 -7.002 1.00 0.00 C ATOM 61 CG PRO A 5 4.534 -1.716 -6.643 1.00 0.00 C ATOM 62 CD PRO A 5 4.491 -1.845 -5.147 1.00 0.00 C ATOM 0 HA PRO A 5 7.576 -1.344 -5.488 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.098 -0.963 -7.901 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.433 -2.537 -7.206 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.958 -0.853 -6.977 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.100 -2.593 -7.123 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.552 -1.477 -4.735 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.595 -2.881 -4.826 1.00 0.00 H new ATOM 70 N ASN A 6 5.994 1.191 -6.679 1.00 0.00 N ATOM 71 CA ASN A 6 6.188 2.596 -7.023 1.00 0.00 C ATOM 72 C ASN A 6 4.979 3.441 -6.639 1.00 0.00 C ATOM 73 O ASN A 6 3.958 2.918 -6.196 1.00 0.00 O ATOM 74 CB ASN A 6 6.486 2.745 -8.522 1.00 0.00 C ATOM 75 CG ASN A 6 5.282 2.422 -9.390 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.735 3.296 -10.055 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.870 1.157 -9.385 1.00 0.00 N ATOM 0 H ASN A 6 5.075 0.817 -6.916 1.00 0.00 H new ATOM 0 HA ASN A 6 7.043 2.959 -6.453 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.812 3.765 -8.724 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.312 2.087 -8.792 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.068 0.880 -9.950 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.357 0.464 -8.816 1.00 0.00 H new ATOM 84 N THR A 7 5.105 4.756 -6.813 1.00 0.00 N ATOM 85 CA THR A 7 4.031 5.687 -6.490 1.00 0.00 C ATOM 86 C THR A 7 2.705 5.270 -7.130 1.00 0.00 C ATOM 87 O THR A 7 1.633 5.630 -6.647 1.00 0.00 O ATOM 88 CB THR A 7 4.403 7.103 -6.934 1.00 0.00 C ATOM 89 OG1 THR A 7 5.758 7.383 -6.622 1.00 0.00 O ATOM 90 CG2 THR A 7 3.548 8.173 -6.287 1.00 0.00 C ATOM 0 H THR A 7 5.947 5.200 -7.179 1.00 0.00 H new ATOM 0 HA THR A 7 3.899 5.670 -5.408 1.00 0.00 H new ATOM 0 HB THR A 7 4.233 7.128 -8.010 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.980 8.292 -6.914 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.862 9.154 -6.643 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.502 8.010 -6.547 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.664 8.126 -5.204 1.00 0.00 H new ATOM 98 N THR A 8 2.790 4.516 -8.222 1.00 0.00 N ATOM 99 CA THR A 8 1.601 4.055 -8.922 1.00 0.00 C ATOM 100 C THR A 8 0.744 3.208 -7.987 1.00 0.00 C ATOM 101 O THR A 8 -0.396 3.318 -7.990 1.00 0.00 O ATOM 102 CB THR A 8 1.981 3.254 -10.164 1.00 0.00 C ATOM 103 OG1 THR A 8 2.652 4.077 -11.107 1.00 0.00 O ATOM 104 CG2 THR A 8 0.800 2.627 -10.871 1.00 0.00 C ATOM 0 H THR A 8 3.670 4.213 -8.639 1.00 0.00 H new ATOM 0 HA THR A 8 1.026 4.924 -9.241 1.00 0.00 H new ATOM 0 HB THR A 8 2.626 2.456 -9.797 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.619 4.023 -10.959 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.149 2.075 -11.743 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.289 1.946 -10.191 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.110 3.408 -11.189 1.00 0.00 H new ATOM 112 N GLY A 9 1.399 2.375 -7.193 1.00 0.00 N ATOM 113 CA GLY A 9 0.687 1.530 -6.258 1.00 0.00 C ATOM 114 C GLY A 9 -0.067 2.350 -5.304 1.00 0.00 C ATOM 115 O GLY A 9 -1.180 1.977 -4.963 1.00 0.00 O ATOM 0 H GLY A 9 2.413 2.269 -7.180 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.007 0.870 -6.798 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.392 0.893 -5.723 1.00 0.00 H new ATOM 119 N ARG A 10 0.408 3.482 -4.874 1.00 0.00 N ATOM 120 CA ARG A 10 -0.227 4.371 -3.974 1.00 0.00 C ATOM 121 C ARG A 10 -1.540 4.797 -4.594 1.00 0.00 C ATOM 122 O ARG A 10 -2.505 5.107 -3.892 1.00 0.00 O ATOM 123 CB ARG A 10 0.568 5.604 -3.654 1.00 0.00 C ATOM 124 CG ARG A 10 0.064 6.445 -2.515 1.00 0.00 C ATOM 125 CD ARG A 10 0.666 6.071 -1.186 1.00 0.00 C ATOM 126 NE ARG A 10 2.069 6.366 -1.157 1.00 0.00 N ATOM 127 CZ ARG A 10 2.571 7.595 -1.108 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.761 8.652 -1.092 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.886 7.772 -1.086 1.00 0.00 N ATOM 0 H ARG A 10 1.321 3.825 -5.173 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.352 3.835 -3.033 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.591 5.303 -3.430 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.608 6.227 -4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.281 7.493 -2.722 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.020 6.350 -2.454 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.160 6.614 -0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.510 5.009 -0.998 1.00 0.00 H new ATOM 0 HE ARG A 10 2.723 5.583 -1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.750 8.520 -1.117 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.152 9.593 -1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.510 6.965 -1.107 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.273 8.715 -1.048 1.00 0.00 H new ATOM 143 N ASN A 11 -1.581 4.796 -5.922 1.00 0.00 N ATOM 144 CA ASN A 11 -2.787 5.150 -6.650 1.00 0.00 C ATOM 145 C ASN A 11 -3.868 4.117 -6.399 1.00 0.00 C ATOM 146 O ASN A 11 -4.976 4.446 -5.979 1.00 0.00 O ATOM 147 CB ASN A 11 -2.498 5.258 -8.150 1.00 0.00 C ATOM 148 CG ASN A 11 -3.265 6.387 -8.803 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.368 6.193 -9.306 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.674 7.581 -8.809 1.00 0.00 N ATOM 0 H ASN A 11 -0.788 4.552 -6.515 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.134 6.120 -6.295 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.430 5.412 -8.302 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.756 4.317 -8.636 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.139 8.378 -9.243 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.756 7.698 -8.379 1.00 0.00 H new ATOM 157 N ILE A 12 -3.533 2.856 -6.644 1.00 0.00 N ATOM 158 CA ILE A 12 -4.469 1.761 -6.425 1.00 0.00 C ATOM 159 C ILE A 12 -4.873 1.711 -4.959 1.00 0.00 C ATOM 160 O ILE A 12 -6.056 1.583 -4.637 1.00 0.00 O ATOM 161 CB ILE A 12 -3.841 0.453 -6.813 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.272 0.520 -8.232 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.879 -0.625 -6.698 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.945 -0.156 -8.383 1.00 0.00 C ATOM 0 H ILE A 12 -2.620 2.567 -6.995 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.352 1.930 -7.041 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.009 0.231 -6.145 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.983 0.063 -8.920 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.172 1.565 -8.525 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.441 -1.583 -6.976 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.239 -0.675 -5.670 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.712 -0.400 -7.364 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.606 -0.067 -9.415 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.219 0.316 -7.721 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.042 -1.210 -8.123 1.00 0.00 H new ATOM 176 N TYR A 13 -3.887 1.837 -4.084 1.00 0.00 N ATOM 177 CA TYR A 13 -4.136 1.833 -2.646 1.00 0.00 C ATOM 178 C TYR A 13 -5.132 2.923 -2.292 1.00 0.00 C ATOM 179 O TYR A 13 -6.011 2.731 -1.442 1.00 0.00 O ATOM 180 CB TYR A 13 -2.824 2.061 -1.892 1.00 0.00 C ATOM 181 CG TYR A 13 -2.609 1.108 -0.738 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.273 1.292 0.423 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.741 0.054 -0.851 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.074 0.433 1.448 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.536 -0.759 0.154 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.205 -0.551 1.308 1.00 0.00 C ATOM 187 OH TYR A 13 -2.006 -1.421 2.357 1.00 0.00 O ATOM 0 H TYR A 13 -2.906 1.943 -4.342 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.549 0.867 -2.358 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.993 1.964 -2.591 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.806 3.083 -1.515 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.958 2.120 0.532 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.219 -0.108 -1.782 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.620 0.551 2.372 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.843 -1.582 0.062 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.832 -1.498 2.879 1.00 0.00 H new ATOM 197 N ASN A 14 -4.994 4.063 -2.954 1.00 0.00 N ATOM 198 CA ASN A 14 -5.885 5.187 -2.722 1.00 0.00 C ATOM 199 C ASN A 14 -7.285 4.897 -3.255 1.00 0.00 C ATOM 200 O ASN A 14 -8.275 5.078 -2.547 1.00 0.00 O ATOM 201 CB ASN A 14 -5.328 6.453 -3.379 1.00 0.00 C ATOM 202 CG ASN A 14 -4.901 7.497 -2.364 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.742 8.171 -1.763 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.598 7.634 -2.164 1.00 0.00 N ATOM 0 H ASN A 14 -4.273 4.232 -3.656 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.953 5.344 -1.646 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.475 6.189 -4.004 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.085 6.880 -4.037 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.255 8.319 -1.490 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.939 7.055 -2.684 1.00 0.00 H new ATOM 211 N THR A 15 -7.360 4.434 -4.498 1.00 0.00 N ATOM 212 CA THR A 15 -8.647 4.102 -5.112 1.00 0.00 C ATOM 213 C THR A 15 -9.385 3.087 -4.246 1.00 0.00 C ATOM 214 O THR A 15 -10.618 3.106 -4.157 1.00 0.00 O ATOM 215 CB THR A 15 -8.444 3.544 -6.516 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.155 3.868 -7.012 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.459 4.064 -7.518 1.00 0.00 C ATOM 0 H THR A 15 -6.551 4.280 -5.100 1.00 0.00 H new ATOM 0 HA THR A 15 -9.244 5.011 -5.187 1.00 0.00 H new ATOM 0 HB THR A 15 -8.567 2.466 -6.414 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.472 3.494 -6.417 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.259 3.629 -8.497 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.463 3.787 -7.196 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.384 5.150 -7.581 1.00 0.00 H new ATOM 225 N CYS A 16 -8.624 2.214 -3.607 1.00 0.00 N ATOM 226 CA CYS A 16 -9.177 1.193 -2.735 1.00 0.00 C ATOM 227 C CYS A 16 -9.605 1.799 -1.415 1.00 0.00 C ATOM 228 O CYS A 16 -10.776 1.704 -1.023 1.00 0.00 O ATOM 229 CB CYS A 16 -8.129 0.136 -2.523 1.00 0.00 C ATOM 230 SG CYS A 16 -8.032 -0.511 -0.829 1.00 0.00 S ATOM 0 H CYS A 16 -7.607 2.194 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.060 0.748 -3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.326 -0.693 -3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.157 0.548 -2.796 1.00 0.00 H new ATOM 235 N ARG A 17 -8.667 2.425 -0.725 1.00 0.00 N ATOM 236 CA ARG A 17 -8.948 3.054 0.523 1.00 0.00 C ATOM 237 C ARG A 17 -10.154 3.978 0.432 1.00 0.00 C ATOM 238 O ARG A 17 -11.087 3.888 1.208 1.00 0.00 O ATOM 239 CB ARG A 17 -7.727 3.840 0.983 1.00 0.00 C ATOM 240 CG ARG A 17 -6.986 3.172 2.102 1.00 0.00 C ATOM 241 CD ARG A 17 -7.160 3.939 3.405 1.00 0.00 C ATOM 242 NE ARG A 17 -6.044 4.841 3.665 1.00 0.00 N ATOM 243 CZ ARG A 17 -5.970 5.630 4.740 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.933 5.627 5.647 1.00 0.00 N ATOM 245 NH2 ARG A 17 -4.914 6.422 4.899 1.00 0.00 N ATOM 0 H ARG A 17 -7.696 2.503 -1.026 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.184 2.274 1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.051 3.978 0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.041 4.833 1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.349 2.152 2.225 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.927 3.106 1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.087 4.512 3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.255 3.233 4.230 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.280 4.871 2.990 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.743 5.018 5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.866 6.234 6.464 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.168 6.424 4.203 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.849 7.028 5.717 1.00 0.00 H new ATOM 259 N PHE A 18 -10.129 4.870 -0.508 1.00 0.00 N ATOM 260 CA PHE A 18 -11.221 5.809 -0.711 1.00 0.00 C ATOM 261 C PHE A 18 -12.374 5.131 -1.441 1.00 0.00 C ATOM 262 O PHE A 18 -13.460 5.705 -1.573 1.00 0.00 O ATOM 263 CB PHE A 18 -10.736 7.023 -1.507 1.00 0.00 C ATOM 264 CG PHE A 18 -9.769 7.887 -0.748 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.494 7.442 -0.458 1.00 0.00 C ATOM 266 CD2 PHE A 18 -10.143 9.153 -0.330 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.608 8.233 0.212 1.00 0.00 C ATOM 268 CE2 PHE A 18 -9.259 9.956 0.342 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.993 9.494 0.624 1.00 0.00 C ATOM 0 H PHE A 18 -9.356 4.979 -1.165 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.574 6.146 0.264 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.261 6.679 -2.426 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.597 7.624 -1.799 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.194 6.452 -0.767 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.141 9.511 -0.536 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.610 7.875 0.419 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.554 10.948 0.649 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.300 10.118 1.168 1.00 0.00 H new ATOM 279 N GLY A 19 -12.127 3.916 -1.923 1.00 0.00 N ATOM 280 CA GLY A 19 -13.159 3.187 -2.627 1.00 0.00 C ATOM 281 C GLY A 19 -13.898 2.206 -1.739 1.00 0.00 C ATOM 282 O GLY A 19 -15.017 1.795 -2.054 1.00 0.00 O ATOM 0 H GLY A 19 -11.235 3.428 -1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.872 3.894 -3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.711 2.648 -3.462 1.00 0.00 H new ATOM 286 N GLY A 20 -13.283 1.833 -0.630 1.00 0.00 N ATOM 287 CA GLY A 20 -13.902 0.899 0.265 1.00 0.00 C ATOM 288 C GLY A 20 -13.082 -0.283 0.432 1.00 0.00 C ATOM 289 O GLY A 20 -13.607 -1.391 0.314 1.00 0.00 O ATOM 0 H GLY A 20 -12.364 2.165 -0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.066 1.372 1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.881 0.615 -0.121 1.00 0.00 H new ATOM 293 N GLY A 21 -11.800 -0.116 0.723 1.00 0.00 N ATOM 294 CA GLY A 21 -10.932 -1.251 0.885 1.00 0.00 C ATOM 295 C GLY A 21 -9.979 -1.047 2.042 1.00 0.00 C ATOM 296 O GLY A 21 -9.237 -0.064 2.083 1.00 0.00 O ATOM 0 H GLY A 21 -11.350 0.791 0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.528 -2.147 1.055 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.366 -1.414 -0.032 1.00 0.00 H new ATOM 300 N SER A 22 -9.994 -1.988 2.980 1.00 0.00 N ATOM 301 CA SER A 22 -9.134 -1.927 4.146 1.00 0.00 C ATOM 302 C SER A 22 -7.674 -1.996 3.711 1.00 0.00 C ATOM 303 O SER A 22 -7.318 -1.515 2.636 1.00 0.00 O ATOM 304 CB SER A 22 -9.478 -3.070 5.099 1.00 0.00 C ATOM 305 OG SER A 22 -9.349 -2.660 6.456 1.00 0.00 O ATOM 0 H SER A 22 -10.600 -2.808 2.950 1.00 0.00 H new ATOM 0 HA SER A 22 -9.291 -0.985 4.671 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.497 -3.409 4.913 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.820 -3.918 4.908 1.00 0.00 H new ATOM 0 HG SER A 22 -9.576 -3.408 7.047 1.00 0.00 H new ATOM 311 N ARG A 23 -6.822 -2.583 4.550 1.00 0.00 N ATOM 312 CA ARG A 23 -5.419 -2.691 4.235 1.00 0.00 C ATOM 313 C ARG A 23 -5.118 -3.989 3.498 1.00 0.00 C ATOM 314 O ARG A 23 -4.280 -4.019 2.593 1.00 0.00 O ATOM 315 CB ARG A 23 -4.586 -2.603 5.518 1.00 0.00 C ATOM 316 CG ARG A 23 -4.720 -1.265 6.223 1.00 0.00 C ATOM 317 CD ARG A 23 -4.715 -0.146 5.241 1.00 0.00 C ATOM 318 NE ARG A 23 -6.037 0.065 4.653 1.00 0.00 N ATOM 319 CZ ARG A 23 -6.984 0.779 5.235 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.775 1.338 6.419 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.152 0.956 4.620 1.00 0.00 N ATOM 0 H ARG A 23 -7.088 -2.987 5.448 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.153 -1.863 3.578 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.892 -3.398 6.198 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.537 -2.776 5.276 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.645 -1.244 6.800 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.900 -1.138 6.930 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.386 0.769 5.734 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.995 -0.359 4.451 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.238 -0.360 3.748 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.877 1.218 6.888 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.512 1.888 6.861 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.313 0.541 3.702 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.885 1.507 5.067 1.00 0.00 H new ATOM 335 N GLN A 24 -5.818 -5.056 3.861 1.00 0.00 N ATOM 336 CA GLN A 24 -5.625 -6.338 3.203 1.00 0.00 C ATOM 337 C GLN A 24 -6.127 -6.254 1.770 1.00 0.00 C ATOM 338 O GLN A 24 -5.418 -6.641 0.834 1.00 0.00 O ATOM 339 CB GLN A 24 -6.362 -7.446 3.962 1.00 0.00 C ATOM 340 CG GLN A 24 -5.435 -8.393 4.715 1.00 0.00 C ATOM 341 CD GLN A 24 -5.984 -9.806 4.795 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.944 -10.147 4.102 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.378 -10.626 5.638 1.00 0.00 N ATOM 0 H GLN A 24 -6.519 -5.058 4.602 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.562 -6.579 3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.055 -6.991 4.670 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.960 -8.022 3.256 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.463 -8.412 4.222 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.274 -8.012 5.723 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.586 -10.296 6.190 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.702 -11.588 5.736 1.00 0.00 H new ATOM 352 N VAL A 25 -7.328 -5.736 1.607 1.00 0.00 N ATOM 353 CA VAL A 25 -7.924 -5.579 0.294 1.00 0.00 C ATOM 354 C VAL A 25 -7.045 -4.674 -0.486 1.00 0.00 C ATOM 355 O VAL A 25 -6.797 -4.948 -1.656 1.00 0.00 O ATOM 356 CB VAL A 25 -9.338 -4.995 0.366 1.00 0.00 C ATOM 357 CG1 VAL A 25 -9.979 -4.959 -0.931 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.193 -5.808 1.339 1.00 0.00 C ATOM 0 H VAL A 25 -7.916 -5.414 2.376 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.013 -6.557 -0.178 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.247 -3.968 0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.979 -4.537 -0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.391 -4.342 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.050 -5.971 -1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.196 -5.385 1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.250 -6.841 0.997 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.743 -5.778 2.331 1.00 0.00 H new ATOM 368 N CYS A 26 -6.558 -3.600 0.097 1.00 0.00 N ATOM 369 CA CYS A 26 -5.689 -2.661 -0.561 1.00 0.00 C ATOM 370 C CYS A 26 -4.395 -3.365 -0.940 1.00 0.00 C ATOM 371 O CYS A 26 -3.866 -3.180 -2.036 1.00 0.00 O ATOM 372 CB CYS A 26 -5.399 -1.458 0.284 1.00 0.00 C ATOM 373 SG CYS A 26 -6.214 0.058 -0.179 1.00 0.00 S ATOM 0 H CYS A 26 -6.763 -3.354 1.065 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.198 -2.299 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.672 -1.691 1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.323 -1.284 0.271 1.00 0.00 H new ATOM 378 N ALA A 27 -3.895 -4.173 -0.034 1.00 0.00 N ATOM 379 CA ALA A 27 -2.655 -4.917 -0.237 1.00 0.00 C ATOM 380 C ALA A 27 -2.790 -5.827 -1.441 1.00 0.00 C ATOM 381 O ALA A 27 -1.864 -5.966 -2.239 1.00 0.00 O ATOM 382 CB ALA A 27 -2.278 -5.711 0.920 1.00 0.00 C ATOM 0 H ALA A 27 -4.333 -4.339 0.872 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.869 -4.179 -0.400 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.349 -6.241 0.710 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.136 -5.056 1.780 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.066 -6.432 1.139 1.00 0.00 H new ATOM 388 N SER A 28 -3.962 -6.446 -1.580 1.00 0.00 N ATOM 389 CA SER A 28 -4.219 -7.330 -2.697 1.00 0.00 C ATOM 390 C SER A 28 -4.521 -6.537 -3.959 1.00 0.00 C ATOM 391 O SER A 28 -4.586 -7.095 -5.056 1.00 0.00 O ATOM 392 CB SER A 28 -5.383 -8.273 -2.368 1.00 0.00 C ATOM 393 OG SER A 28 -5.225 -9.523 -3.016 1.00 0.00 O ATOM 0 H SER A 28 -4.742 -6.347 -0.930 1.00 0.00 H new ATOM 0 HA SER A 28 -3.323 -7.924 -2.877 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.440 -8.423 -1.290 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.323 -7.816 -2.676 1.00 0.00 H new ATOM 0 HG SER A 28 -5.979 -10.107 -2.789 1.00 0.00 H new ATOM 399 N LEU A 29 -4.710 -5.225 -3.807 1.00 0.00 N ATOM 400 CA LEU A 29 -5.010 -4.363 -4.934 1.00 0.00 C ATOM 401 C LEU A 29 -3.719 -3.768 -5.508 1.00 0.00 C ATOM 402 O LEU A 29 -3.622 -3.543 -6.712 1.00 0.00 O ATOM 403 CB LEU A 29 -5.953 -3.239 -4.507 1.00 0.00 C ATOM 404 CG LEU A 29 -7.362 -3.324 -5.097 1.00 0.00 C ATOM 405 CD1 LEU A 29 -7.301 -3.371 -6.617 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.093 -4.538 -4.554 1.00 0.00 C ATOM 0 H LEU A 29 -4.659 -4.743 -2.910 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.498 -4.961 -5.704 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.029 -3.241 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.511 -2.285 -4.794 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.914 -2.431 -4.803 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.312 -3.431 -7.020 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.815 -2.469 -6.990 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.732 -4.246 -6.931 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.094 -4.583 -4.984 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.544 -5.442 -4.818 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.168 -4.463 -3.469 1.00 0.00 H new ATOM 418 N SER A 30 -2.744 -3.531 -4.639 1.00 0.00 N ATOM 419 CA SER A 30 -1.472 -2.964 -5.070 1.00 0.00 C ATOM 420 C SER A 30 -0.347 -4.001 -4.973 1.00 0.00 C ATOM 421 O SER A 30 0.652 -3.798 -5.533 1.00 0.00 O ATOM 422 CB SER A 30 -1.122 -1.739 -4.221 1.00 0.00 C ATOM 423 OG SER A 30 -1.265 -2.018 -2.842 1.00 0.00 O ATOM 0 H SER A 30 -2.808 -3.721 -3.639 1.00 0.00 H new ATOM 0 HA SER A 30 -1.575 -2.661 -6.112 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.098 -1.430 -4.428 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.769 -0.906 -4.496 1.00 0.00 H new ATOM 0 HG SER A 30 -0.459 -1.730 -2.365 1.00 0.00 H new ATOM 429 N GLY A 31 -0.606 -5.096 -4.267 1.00 0.00 N ATOM 430 CA GLY A 31 0.326 -6.132 -4.112 1.00 0.00 C ATOM 431 C GLY A 31 1.465 -5.712 -3.217 1.00 0.00 C ATOM 432 O GLY A 31 2.563 -6.264 -3.304 1.00 0.00 O ATOM 0 H GLY A 31 -1.493 -5.262 -3.791 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.167 -7.008 -3.691 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.715 -6.424 -5.088 1.00 0.00 H new ATOM 436 N CYS A 32 1.215 -4.738 -2.350 1.00 0.00 N ATOM 437 CA CYS A 32 2.239 -4.246 -1.432 1.00 0.00 C ATOM 438 C CYS A 32 2.331 -5.123 -0.240 1.00 0.00 C ATOM 439 O CYS A 32 1.512 -6.019 -0.048 1.00 0.00 O ATOM 440 CB CYS A 32 1.933 -2.811 -1.011 1.00 0.00 C ATOM 441 SG CYS A 32 1.528 -1.696 -2.394 1.00 0.00 S ATOM 0 H CYS A 32 0.312 -4.272 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 32 3.199 -4.259 -1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.098 -2.820 -0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.794 -2.410 -0.476 1.00 0.00 H new ATOM 446 N LYS A 33 3.339 -4.857 0.535 1.00 0.00 N ATOM 447 CA LYS A 33 3.558 -5.613 1.762 1.00 0.00 C ATOM 448 C LYS A 33 3.167 -4.787 2.982 1.00 0.00 C ATOM 449 O LYS A 33 3.875 -3.853 3.362 1.00 0.00 O ATOM 450 CB LYS A 33 5.028 -6.036 1.861 1.00 0.00 C ATOM 451 CG LYS A 33 5.210 -7.531 2.101 1.00 0.00 C ATOM 452 CD LYS A 33 5.028 -8.322 0.824 1.00 0.00 C ATOM 453 CE LYS A 33 6.241 -8.192 -0.066 1.00 0.00 C ATOM 454 NZ LYS A 33 6.247 -9.227 -1.103 1.00 0.00 N ATOM 0 H LYS A 33 4.028 -4.128 0.353 1.00 0.00 H new ATOM 0 HA LYS A 33 2.931 -6.504 1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.542 -5.757 0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.504 -5.484 2.672 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.204 -7.717 2.507 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.492 -7.871 2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.858 -9.372 1.063 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.144 -7.968 0.295 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.251 -7.206 -0.531 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.147 -8.270 0.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.091 -9.115 -1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.261 -10.166 -0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.393 -9.136 -1.689 1.00 0.00 H new ATOM 468 N ILE A 34 2.042 -5.136 3.590 1.00 0.00 N ATOM 469 CA ILE A 34 1.550 -4.427 4.765 1.00 0.00 C ATOM 470 C ILE A 34 2.554 -4.514 5.910 1.00 0.00 C ATOM 471 O ILE A 34 2.860 -5.600 6.406 1.00 0.00 O ATOM 472 CB ILE A 34 0.222 -4.988 5.237 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.714 -5.049 4.073 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.271 -4.155 6.379 1.00 0.00 C ATOM 475 CD1 ILE A 34 -0.895 -3.707 3.374 1.00 0.00 C ATOM 0 H ILE A 34 1.450 -5.909 3.288 1.00 0.00 H new ATOM 0 HA ILE A 34 1.413 -3.386 4.473 1.00 0.00 H new ATOM 0 HB ILE A 34 0.314 -6.007 5.613 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.341 -5.778 3.354 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.685 -5.407 4.415 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.226 -4.547 6.729 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.454 -4.186 7.192 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.401 -3.125 6.048 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.586 -3.822 2.539 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.297 -2.980 4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.068 -3.358 3.002 1.00 0.00 H new ATOM 487 N ILE A 35 3.059 -3.358 6.330 1.00 0.00 N ATOM 488 CA ILE A 35 4.028 -3.296 7.417 1.00 0.00 C ATOM 489 C ILE A 35 3.429 -2.620 8.651 1.00 0.00 C ATOM 490 O ILE A 35 2.683 -1.654 8.533 1.00 0.00 O ATOM 491 CB ILE A 35 5.308 -2.542 6.994 1.00 0.00 C ATOM 492 CG1 ILE A 35 6.369 -2.619 8.093 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.983 -1.125 6.659 1.00 0.00 C ATOM 494 CD1 ILE A 35 7.485 -3.595 7.779 1.00 0.00 C ATOM 0 H ILE A 35 2.812 -2.451 5.933 1.00 0.00 H new ATOM 0 HA ILE A 35 4.292 -4.324 7.663 1.00 0.00 H new ATOM 0 HB ILE A 35 5.717 -3.019 6.103 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.795 -1.628 8.248 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.893 -2.911 9.029 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.893 -0.603 6.362 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.266 -1.100 5.838 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.552 -0.635 7.532 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.204 -3.602 8.598 1.00 0.00 H new ATOM 0 HD12 ILE A 35 7.069 -4.595 7.653 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.986 -3.292 6.860 1.00 0.00 H new ATOM 506 N SER A 36 3.764 -3.136 9.824 1.00 0.00 N ATOM 507 CA SER A 36 3.259 -2.586 11.074 1.00 0.00 C ATOM 508 C SER A 36 4.277 -1.676 11.702 1.00 0.00 C ATOM 509 O SER A 36 4.387 -1.590 12.930 1.00 0.00 O ATOM 510 CB SER A 36 2.914 -3.710 12.055 1.00 0.00 C ATOM 511 OG SER A 36 2.557 -4.894 11.364 1.00 0.00 O ATOM 0 H SER A 36 4.385 -3.937 9.937 1.00 0.00 H new ATOM 0 HA SER A 36 2.358 -2.015 10.848 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.768 -3.906 12.704 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.091 -3.397 12.697 1.00 0.00 H new ATOM 0 HG SER A 36 2.343 -5.598 12.011 1.00 0.00 H new ATOM 517 N ALA A 37 5.023 -0.972 10.860 1.00 0.00 N ATOM 518 CA ALA A 37 6.029 -0.059 11.334 1.00 0.00 C ATOM 519 C ALA A 37 6.462 0.875 10.222 1.00 0.00 C ATOM 520 O ALA A 37 5.903 0.854 9.125 1.00 0.00 O ATOM 521 CB ALA A 37 7.227 -0.790 11.893 1.00 0.00 C ATOM 0 H ALA A 37 4.942 -1.023 9.845 1.00 0.00 H new ATOM 0 HA ALA A 37 5.587 0.525 12.141 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.965 -0.067 12.241 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.913 -1.418 12.727 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.668 -1.413 11.115 1.00 0.00 H new ATOM 527 N SER A 38 7.462 1.702 10.515 1.00 0.00 N ATOM 528 CA SER A 38 7.967 2.653 9.542 1.00 0.00 C ATOM 529 C SER A 38 9.178 2.102 8.795 1.00 0.00 C ATOM 530 O SER A 38 10.019 2.858 8.313 1.00 0.00 O ATOM 531 CB SER A 38 8.336 3.965 10.234 1.00 0.00 C ATOM 532 OG SER A 38 7.493 4.218 11.342 1.00 0.00 O ATOM 0 H SER A 38 7.935 1.729 11.418 1.00 0.00 H new ATOM 0 HA SER A 38 7.177 2.835 8.813 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.373 3.924 10.566 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.261 4.787 9.522 1.00 0.00 H new ATOM 0 HG SER A 38 7.754 5.062 11.765 1.00 0.00 H new ATOM 538 N THR A 39 9.253 0.780 8.704 1.00 0.00 N ATOM 539 CA THR A 39 10.365 0.141 8.011 1.00 0.00 C ATOM 540 C THR A 39 9.857 -0.904 7.060 1.00 0.00 C ATOM 541 O THR A 39 8.673 -1.258 7.089 1.00 0.00 O ATOM 542 CB THR A 39 11.331 -0.458 9.028 1.00 0.00 C ATOM 543 OG1 THR A 39 11.465 0.364 10.163 1.00 0.00 O ATOM 544 CG2 THR A 39 12.711 -0.695 8.463 1.00 0.00 C ATOM 0 H THR A 39 8.566 0.136 9.096 1.00 0.00 H new ATOM 0 HA THR A 39 10.902 0.888 7.427 1.00 0.00 H new ATOM 0 HB THR A 39 10.891 -1.417 9.303 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.089 -0.050 10.795 1.00 0.00 H new ATOM 0 HG21 THR A 39 13.352 -1.122 9.235 1.00 0.00 H new ATOM 0 HG22 THR A 39 12.646 -1.385 7.622 1.00 0.00 H new ATOM 0 HG23 THR A 39 13.133 0.251 8.124 1.00 0.00 H new ATOM 552 N CYS A 40 10.746 -1.422 6.220 1.00 0.00 N ATOM 553 CA CYS A 40 10.388 -2.418 5.268 1.00 0.00 C ATOM 554 C CYS A 40 11.633 -2.996 4.592 1.00 0.00 C ATOM 555 O CYS A 40 12.540 -2.256 4.223 1.00 0.00 O ATOM 556 CB CYS A 40 9.438 -1.848 4.212 1.00 0.00 C ATOM 557 SG CYS A 40 8.084 -2.973 3.738 1.00 0.00 S ATOM 0 H CYS A 40 11.729 -1.151 6.195 1.00 0.00 H new ATOM 0 HA CYS A 40 9.876 -3.218 5.802 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.009 -0.920 4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.013 -1.594 3.321 1.00 0.00 H new ATOM 562 N PRO A 41 11.693 -4.331 4.434 1.00 0.00 N ATOM 563 CA PRO A 41 12.839 -5.002 3.796 1.00 0.00 C ATOM 564 C PRO A 41 13.096 -4.477 2.390 1.00 0.00 C ATOM 565 O PRO A 41 12.632 -3.404 2.016 1.00 0.00 O ATOM 566 CB PRO A 41 12.419 -6.481 3.763 1.00 0.00 C ATOM 567 CG PRO A 41 10.952 -6.483 3.986 1.00 0.00 C ATOM 568 CD PRO A 41 10.660 -5.293 4.839 1.00 0.00 C ATOM 0 HA PRO A 41 13.770 -4.832 4.336 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.671 -6.939 2.807 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.934 -7.052 4.535 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.414 -6.425 3.040 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.634 -7.402 4.478 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.657 -4.906 4.661 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.726 -5.532 5.900 1.00 0.00 H new ATOM 576 N SER A 42 13.822 -5.256 1.592 1.00 0.00 N ATOM 577 CA SER A 42 14.138 -4.877 0.227 1.00 0.00 C ATOM 578 C SER A 42 12.973 -5.215 -0.668 1.00 0.00 C ATOM 579 O SER A 42 13.179 -5.744 -1.717 1.00 0.00 O ATOM 580 CB SER A 42 15.408 -5.588 -0.221 1.00 0.00 C ATOM 581 OG SER A 42 16.163 -4.768 -1.063 1.00 0.00 O ATOM 0 H SER A 42 14.203 -6.159 1.875 1.00 0.00 H new ATOM 0 HA SER A 42 14.315 -3.803 0.168 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.001 -5.867 0.650 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.150 -6.511 -0.740 1.00 0.00 H new ATOM 0 HG SER A 42 16.975 -5.242 -1.339 1.00 0.00 H new ATOM 587 N ASP A 43 11.769 -4.893 -0.240 1.00 0.00 N ATOM 588 CA ASP A 43 10.572 -5.153 -0.973 1.00 0.00 C ATOM 589 C ASP A 43 10.030 -3.862 -1.566 1.00 0.00 C ATOM 590 O ASP A 43 8.836 -3.594 -1.520 1.00 0.00 O ATOM 591 CB ASP A 43 9.502 -5.814 -0.156 1.00 0.00 C ATOM 592 CG ASP A 43 9.661 -7.324 -0.107 1.00 0.00 C ATOM 593 OD1 ASP A 43 9.947 -7.932 -1.124 1.00 0.00 O ATOM 594 OD2 ASP A 43 9.507 -7.898 0.967 1.00 0.00 O ATOM 0 H ASP A 43 11.605 -4.431 0.654 1.00 0.00 H new ATOM 0 HA ASP A 43 10.846 -5.852 -1.764 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.525 -5.416 0.858 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.526 -5.567 -0.573 1.00 0.00 H new ATOM 599 N TYR A 44 10.935 -3.049 -2.122 1.00 0.00 N ATOM 600 CA TYR A 44 10.566 -1.775 -2.733 1.00 0.00 C ATOM 601 C TYR A 44 9.653 -0.970 -1.813 1.00 0.00 C ATOM 602 O TYR A 44 8.441 -0.907 -2.018 1.00 0.00 O ATOM 603 CB TYR A 44 9.882 -1.979 -4.100 1.00 0.00 C ATOM 604 CG TYR A 44 9.144 -3.294 -4.235 1.00 0.00 C ATOM 605 CD1 TYR A 44 9.816 -4.466 -4.572 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.768 -3.368 -4.029 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.143 -5.667 -4.697 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.091 -4.558 -4.155 1.00 0.00 C ATOM 609 CZ TYR A 44 7.782 -5.706 -4.487 1.00 0.00 C ATOM 610 OH TYR A 44 7.106 -6.898 -4.614 1.00 0.00 O ATOM 0 H TYR A 44 11.933 -3.256 -2.159 1.00 0.00 H new ATOM 0 HA TYR A 44 11.489 -1.217 -2.891 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.180 -1.162 -4.268 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.637 -1.917 -4.884 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.883 -4.436 -4.739 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.223 -2.474 -3.765 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.680 -6.567 -4.957 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.024 -4.594 -3.995 1.00 0.00 H new ATOM 0 HH TYR A 44 6.154 -6.755 -4.432 1.00 0.00 H new ATOM 620 N PRO A 45 10.216 -0.394 -0.773 1.00 0.00 N ATOM 621 CA PRO A 45 9.447 0.390 0.112 1.00 0.00 C ATOM 622 C PRO A 45 9.099 1.756 -0.369 1.00 0.00 C ATOM 623 O PRO A 45 9.584 2.772 0.077 1.00 0.00 O ATOM 624 CB PRO A 45 10.399 0.509 1.282 1.00 0.00 C ATOM 625 CG PRO A 45 11.756 0.461 0.678 1.00 0.00 C ATOM 626 CD PRO A 45 11.656 -0.415 -0.448 1.00 0.00 C ATOM 0 HA PRO A 45 8.474 -0.065 0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.242 1.440 1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 45 10.254 -0.304 1.993 1.00 0.00 H new ATOM 0 HG2 PRO A 45 12.082 1.455 0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.489 0.092 1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.261 -0.065 -1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.998 -1.421 -0.206 1.00 0.00 H new ATOM 634 N LYS A 46 8.242 1.792 -1.381 1.00 0.00 N ATOM 635 CA LYS A 46 7.832 3.060 -1.980 1.00 0.00 C ATOM 636 C LYS A 46 7.410 4.059 -0.909 1.00 0.00 C ATOM 637 O LYS A 46 6.651 3.667 -0.020 1.00 0.00 O ATOM 638 CB LYS A 46 6.683 2.837 -2.980 1.00 0.00 C ATOM 639 CG LYS A 46 5.916 4.103 -3.324 1.00 0.00 C ATOM 640 CD LYS A 46 4.623 4.203 -2.529 1.00 0.00 C ATOM 641 CE LYS A 46 3.475 3.492 -3.234 1.00 0.00 C ATOM 642 NZ LYS A 46 2.393 3.114 -2.289 1.00 0.00 N ATOM 643 OXT LYS A 46 7.839 5.232 -0.983 1.00 0.00 O ATOM 0 H LYS A 46 7.819 0.966 -1.803 1.00 0.00 H new ATOM 0 HA LYS A 46 8.688 3.472 -2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.089 2.409 -3.896 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.990 2.105 -2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.539 4.974 -3.120 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.691 4.115 -4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.769 3.768 -1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.366 5.252 -2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.069 4.140 -4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.852 2.598 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.963 2.217 -2.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.790 3.001 -1.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.667 3.859 -2.276 1.00 0.00 H new TER 657 LYS A 46