USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 234 hydrogens (2 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 270 THR OG1 : rot 7:sc= 0.714! USER MOD Set 1.2: A 274 TYR OH : rot -26:sc= 0.289 USER MOD Set 2.1: A 263 SER OG : rot -61:sc= -1.89! USER MOD Set 2.2: A 266 ASN : amide:sc= -3.04 K(o=-4.9,f=0.26) USER MOD Single : A 250 HIS : no HE2:sc= -2.81 X(o=-2.8,f=-3.2) USER MOD Single : A 252 ASN : amide:sc= -0.562! C(o=-0.56!,f=-0.49!) USER MOD Single : A 256 HIS : no HD1:sc= -0.41 X(o=-0.41,f=-0.51) USER MOD Single : A 275 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 276 LYS NZ :NH3+ 148:sc= -0.0533 (180deg=-0.534) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 250 55.692 0.778 -8.179 1.00 0.00 N ATOM 2 CA HIS A 250 55.348 2.227 -8.195 1.00 0.00 C ATOM 3 C HIS A 250 54.848 2.613 -9.584 1.00 0.00 C ATOM 4 O HIS A 250 55.553 2.437 -10.579 1.00 0.00 O ATOM 5 CB HIS A 250 56.589 3.048 -7.841 1.00 0.00 C ATOM 6 CG HIS A 250 56.315 4.505 -8.090 1.00 0.00 C ATOM 7 ND1 HIS A 250 57.324 5.407 -8.391 1.00 0.00 N ATOM 8 CD2 HIS A 250 55.151 5.234 -8.084 1.00 0.00 C ATOM 9 CE1 HIS A 250 56.753 6.614 -8.554 1.00 0.00 C ATOM 10 NE2 HIS A 250 55.430 6.565 -8.379 1.00 0.00 N ATOM 0 HA HIS A 250 54.565 2.428 -7.463 1.00 0.00 H new ATOM 0 HB2 HIS A 250 56.856 2.891 -6.796 1.00 0.00 H new ATOM 0 HB3 HIS A 250 57.438 2.719 -8.440 1.00 0.00 H new ATOM 0 HD1 HIS A 250 58.318 5.194 -8.474 1.00 0.00 H new ATOM 0 HD2 HIS A 250 54.168 4.835 -7.881 1.00 0.00 H new ATOM 0 HE1 HIS A 250 57.299 7.514 -8.797 1.00 0.00 H new ATOM 20 N ILE A 251 53.629 3.139 -9.644 1.00 0.00 N ATOM 21 CA ILE A 251 53.046 3.545 -10.917 1.00 0.00 C ATOM 22 C ILE A 251 53.208 5.049 -11.123 1.00 0.00 C ATOM 23 O ILE A 251 53.496 5.785 -10.180 1.00 0.00 O ATOM 24 CB ILE A 251 51.562 3.170 -10.954 1.00 0.00 C ATOM 25 CG1 ILE A 251 51.407 1.684 -10.624 1.00 0.00 C ATOM 26 CG2 ILE A 251 50.990 3.442 -12.348 1.00 0.00 C ATOM 27 CD1 ILE A 251 50.769 1.530 -9.242 1.00 0.00 C ATOM 0 H ILE A 251 53.030 3.293 -8.833 1.00 0.00 H new ATOM 0 HA ILE A 251 53.567 3.025 -11.721 1.00 0.00 H new ATOM 0 HB ILE A 251 51.022 3.769 -10.221 1.00 0.00 H new ATOM 0 HG12 ILE A 251 50.789 1.196 -11.378 1.00 0.00 H new ATOM 0 HG13 ILE A 251 52.380 1.193 -10.643 1.00 0.00 H new ATOM 0 HG21 ILE A 251 49.934 3.173 -12.367 1.00 0.00 H new ATOM 0 HG22 ILE A 251 51.099 4.500 -12.586 1.00 0.00 H new ATOM 0 HG23 ILE A 251 51.529 2.847 -13.085 1.00 0.00 H new ATOM 0 HD11 ILE A 251 50.659 0.471 -9.008 1.00 0.00 H new ATOM 0 HD12 ILE A 251 51.404 2.003 -8.493 1.00 0.00 H new ATOM 0 HD13 ILE A 251 49.788 2.006 -9.239 1.00 0.00 H new ATOM 39 N ASN A 252 53.028 5.496 -12.361 1.00 0.00 N ATOM 40 CA ASN A 252 53.164 6.912 -12.682 1.00 0.00 C ATOM 41 C ASN A 252 51.875 7.672 -12.377 1.00 0.00 C ATOM 42 O ASN A 252 51.759 8.859 -12.684 1.00 0.00 O ATOM 43 CB ASN A 252 53.517 7.083 -14.161 1.00 0.00 C ATOM 44 CG ASN A 252 53.389 5.748 -14.887 1.00 0.00 C ATOM 45 OD1 ASN A 252 52.361 5.474 -15.508 1.00 0.00 O ATOM 46 ND2 ASN A 252 54.379 4.899 -14.855 1.00 0.00 N ATOM 0 H ASN A 252 52.789 4.902 -13.155 1.00 0.00 H new ATOM 0 HA ASN A 252 53.963 7.321 -12.064 1.00 0.00 H new ATOM 0 HB2 ASN A 252 52.856 7.819 -14.618 1.00 0.00 H new ATOM 0 HB3 ASN A 252 54.534 7.463 -14.259 1.00 0.00 H new ATOM 0 HD21 ASN A 252 54.302 4.007 -15.344 1.00 0.00 H new ATOM 0 HD22 ASN A 252 55.230 5.127 -14.341 1.00 0.00 H new ATOM 53 N GLU A 253 50.910 6.987 -11.775 1.00 0.00 N ATOM 54 CA GLU A 253 49.640 7.617 -11.439 1.00 0.00 C ATOM 55 C GLU A 253 49.729 8.288 -10.073 1.00 0.00 C ATOM 56 O GLU A 253 48.726 8.754 -9.531 1.00 0.00 O ATOM 57 CB GLU A 253 48.519 6.573 -11.443 1.00 0.00 C ATOM 58 CG GLU A 253 48.828 5.472 -10.425 1.00 0.00 C ATOM 59 CD GLU A 253 47.700 5.378 -9.405 1.00 0.00 C ATOM 60 OE1 GLU A 253 47.476 6.353 -8.706 1.00 0.00 O ATOM 61 OE2 GLU A 253 47.076 4.331 -9.335 1.00 0.00 O ATOM 0 H GLU A 253 50.981 6.004 -11.512 1.00 0.00 H new ATOM 0 HA GLU A 253 49.416 8.378 -12.187 1.00 0.00 H new ATOM 0 HB2 GLU A 253 47.568 7.047 -11.201 1.00 0.00 H new ATOM 0 HB3 GLU A 253 48.416 6.141 -12.439 1.00 0.00 H new ATOM 0 HG2 GLU A 253 48.949 4.516 -10.935 1.00 0.00 H new ATOM 0 HG3 GLU A 253 49.770 5.686 -9.920 1.00 0.00 H new ATOM 68 N LEU A 254 50.939 8.325 -9.521 1.00 0.00 N ATOM 69 CA LEU A 254 51.161 8.935 -8.214 1.00 0.00 C ATOM 70 C LEU A 254 50.449 10.281 -8.107 1.00 0.00 C ATOM 71 O LEU A 254 50.318 10.834 -7.017 1.00 0.00 O ATOM 72 CB LEU A 254 52.661 9.124 -7.969 1.00 0.00 C ATOM 73 CG LEU A 254 53.209 10.194 -8.912 1.00 0.00 C ATOM 74 CD1 LEU A 254 53.426 11.497 -8.139 1.00 0.00 C ATOM 75 CD2 LEU A 254 54.543 9.723 -9.496 1.00 0.00 C ATOM 0 H LEU A 254 51.778 7.941 -9.957 1.00 0.00 H new ATOM 0 HA LEU A 254 50.751 8.267 -7.457 1.00 0.00 H new ATOM 0 HB2 LEU A 254 52.836 9.415 -6.933 1.00 0.00 H new ATOM 0 HB3 LEU A 254 53.186 8.182 -8.128 1.00 0.00 H new ATOM 0 HG LEU A 254 52.496 10.365 -9.719 1.00 0.00 H new ATOM 0 HD11 LEU A 254 53.817 12.259 -8.813 1.00 0.00 H new ATOM 0 HD12 LEU A 254 52.478 11.834 -7.721 1.00 0.00 H new ATOM 0 HD13 LEU A 254 54.138 11.327 -7.332 1.00 0.00 H new ATOM 0 HD21 LEU A 254 54.935 10.486 -10.169 1.00 0.00 H new ATOM 0 HD22 LEU A 254 55.254 9.552 -8.688 1.00 0.00 H new ATOM 0 HD23 LEU A 254 54.391 8.795 -10.048 1.00 0.00 H new ATOM 87 N LEU A 255 49.986 10.803 -9.238 1.00 0.00 N ATOM 88 CA LEU A 255 49.289 12.082 -9.237 1.00 0.00 C ATOM 89 C LEU A 255 47.781 11.874 -9.096 1.00 0.00 C ATOM 90 O LEU A 255 47.074 12.742 -8.584 1.00 0.00 O ATOM 91 CB LEU A 255 49.597 12.859 -10.522 1.00 0.00 C ATOM 92 CG LEU A 255 49.319 11.982 -11.746 1.00 0.00 C ATOM 93 CD1 LEU A 255 48.639 12.817 -12.835 1.00 0.00 C ATOM 94 CD2 LEU A 255 50.639 11.428 -12.290 1.00 0.00 C ATOM 0 H LEU A 255 50.079 10.366 -10.155 1.00 0.00 H new ATOM 0 HA LEU A 255 49.640 12.662 -8.383 1.00 0.00 H new ATOM 0 HB2 LEU A 255 48.987 13.762 -10.566 1.00 0.00 H new ATOM 0 HB3 LEU A 255 50.639 13.178 -10.523 1.00 0.00 H new ATOM 0 HG LEU A 255 48.666 11.159 -11.455 1.00 0.00 H new ATOM 0 HD11 LEU A 255 48.443 12.190 -13.705 1.00 0.00 H new ATOM 0 HD12 LEU A 255 47.698 13.215 -12.454 1.00 0.00 H new ATOM 0 HD13 LEU A 255 49.292 13.641 -13.122 1.00 0.00 H new ATOM 0 HD21 LEU A 255 50.440 10.804 -13.161 1.00 0.00 H new ATOM 0 HD22 LEU A 255 51.290 12.254 -12.576 1.00 0.00 H new ATOM 0 HD23 LEU A 255 51.128 10.831 -11.520 1.00 0.00 H new ATOM 106 N HIS A 256 47.294 10.721 -9.549 1.00 0.00 N ATOM 107 CA HIS A 256 45.867 10.421 -9.462 1.00 0.00 C ATOM 108 C HIS A 256 45.423 10.296 -8.007 1.00 0.00 C ATOM 109 O HIS A 256 45.124 11.297 -7.356 1.00 0.00 O ATOM 110 CB HIS A 256 45.563 9.113 -10.197 1.00 0.00 C ATOM 111 CG HIS A 256 45.812 9.293 -11.665 1.00 0.00 C ATOM 112 ND1 HIS A 256 45.663 8.260 -12.577 1.00 0.00 N ATOM 113 CD2 HIS A 256 46.211 10.384 -12.397 1.00 0.00 C ATOM 114 CE1 HIS A 256 45.967 8.747 -13.795 1.00 0.00 C ATOM 115 NE2 HIS A 256 46.308 10.038 -13.741 1.00 0.00 N ATOM 0 H HIS A 256 47.859 9.987 -9.975 1.00 0.00 H new ATOM 0 HA HIS A 256 45.320 11.242 -9.926 1.00 0.00 H new ATOM 0 HB2 HIS A 256 46.189 8.311 -9.807 1.00 0.00 H new ATOM 0 HB3 HIS A 256 44.527 8.820 -10.027 1.00 0.00 H new ATOM 0 HD2 HIS A 256 46.418 11.363 -11.991 1.00 0.00 H new ATOM 0 HE1 HIS A 256 45.939 8.165 -14.705 1.00 0.00 H new ATOM 0 HE2 HIS A 256 46.581 10.640 -14.518 1.00 0.00 H new ATOM 123 N ILE A 257 45.375 9.061 -7.506 1.00 0.00 N ATOM 124 CA ILE A 257 44.956 8.817 -6.131 1.00 0.00 C ATOM 125 C ILE A 257 46.136 8.404 -5.251 1.00 0.00 C ATOM 126 O ILE A 257 46.125 8.639 -4.043 1.00 0.00 O ATOM 127 CB ILE A 257 43.877 7.730 -6.101 1.00 0.00 C ATOM 128 CG1 ILE A 257 44.489 6.378 -6.480 1.00 0.00 C ATOM 129 CG2 ILE A 257 42.775 8.082 -7.102 1.00 0.00 C ATOM 130 CD1 ILE A 257 44.706 5.539 -5.218 1.00 0.00 C ATOM 0 H ILE A 257 45.620 8.221 -8.030 1.00 0.00 H new ATOM 0 HA ILE A 257 44.550 9.747 -5.733 1.00 0.00 H new ATOM 0 HB ILE A 257 43.459 7.668 -5.096 1.00 0.00 H new ATOM 0 HG12 ILE A 257 43.831 5.851 -7.170 1.00 0.00 H new ATOM 0 HG13 ILE A 257 45.437 6.529 -6.996 1.00 0.00 H new ATOM 0 HG21 ILE A 257 42.006 7.310 -7.083 1.00 0.00 H new ATOM 0 HG22 ILE A 257 42.333 9.042 -6.834 1.00 0.00 H new ATOM 0 HG23 ILE A 257 43.200 8.146 -8.104 1.00 0.00 H new ATOM 0 HD11 ILE A 257 45.141 4.578 -5.491 1.00 0.00 H new ATOM 0 HD12 ILE A 257 45.381 6.065 -4.543 1.00 0.00 H new ATOM 0 HD13 ILE A 257 43.750 5.376 -4.720 1.00 0.00 H new ATOM 142 N LEU A 258 47.147 7.780 -5.850 1.00 0.00 N ATOM 143 CA LEU A 258 48.309 7.338 -5.083 1.00 0.00 C ATOM 144 C LEU A 258 49.050 8.531 -4.483 1.00 0.00 C ATOM 145 O LEU A 258 50.098 8.371 -3.857 1.00 0.00 O ATOM 146 CB LEU A 258 49.256 6.532 -5.974 1.00 0.00 C ATOM 147 CG LEU A 258 49.038 5.034 -5.734 1.00 0.00 C ATOM 148 CD1 LEU A 258 49.644 4.237 -6.892 1.00 0.00 C ATOM 149 CD2 LEU A 258 49.717 4.619 -4.426 1.00 0.00 C ATOM 0 H LEU A 258 47.187 7.571 -6.848 1.00 0.00 H new ATOM 0 HA LEU A 258 47.957 6.704 -4.269 1.00 0.00 H new ATOM 0 HB2 LEU A 258 49.078 6.772 -7.022 1.00 0.00 H new ATOM 0 HB3 LEU A 258 50.290 6.799 -5.757 1.00 0.00 H new ATOM 0 HG LEU A 258 47.969 4.832 -5.670 1.00 0.00 H new ATOM 0 HD11 LEU A 258 49.489 3.172 -6.721 1.00 0.00 H new ATOM 0 HD12 LEU A 258 49.163 4.529 -7.826 1.00 0.00 H new ATOM 0 HD13 LEU A 258 50.713 4.442 -6.955 1.00 0.00 H new ATOM 0 HD21 LEU A 258 49.561 3.554 -4.257 1.00 0.00 H new ATOM 0 HD22 LEU A 258 50.786 4.823 -4.490 1.00 0.00 H new ATOM 0 HD23 LEU A 258 49.288 5.184 -3.598 1.00 0.00 H new ATOM 161 N VAL A 259 48.498 9.724 -4.678 1.00 0.00 N ATOM 162 CA VAL A 259 49.115 10.937 -4.150 1.00 0.00 C ATOM 163 C VAL A 259 49.480 10.765 -2.678 1.00 0.00 C ATOM 164 O VAL A 259 50.581 11.122 -2.259 1.00 0.00 O ATOM 165 CB VAL A 259 48.156 12.119 -4.303 1.00 0.00 C ATOM 166 CG1 VAL A 259 48.955 13.422 -4.356 1.00 0.00 C ATOM 167 CG2 VAL A 259 47.353 11.963 -5.596 1.00 0.00 C ATOM 0 H VAL A 259 47.631 9.877 -5.194 1.00 0.00 H new ATOM 0 HA VAL A 259 50.027 11.129 -4.716 1.00 0.00 H new ATOM 0 HB VAL A 259 47.475 12.144 -3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 259 48.271 14.264 -4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 259 49.527 13.536 -3.435 1.00 0.00 H new ATOM 0 HG13 VAL A 259 49.637 13.396 -5.206 1.00 0.00 H new ATOM 0 HG21 VAL A 259 46.670 12.806 -5.704 1.00 0.00 H new ATOM 0 HG22 VAL A 259 48.034 11.937 -6.446 1.00 0.00 H new ATOM 0 HG23 VAL A 259 46.782 11.035 -5.560 1.00 0.00 H new ATOM 177 N PHE A 260 48.552 10.220 -1.899 1.00 0.00 N ATOM 178 CA PHE A 260 48.794 10.013 -0.474 1.00 0.00 C ATOM 179 C PHE A 260 49.658 8.777 -0.248 1.00 0.00 C ATOM 180 O PHE A 260 50.849 8.888 0.043 1.00 0.00 O ATOM 181 CB PHE A 260 47.465 9.854 0.269 1.00 0.00 C ATOM 182 CG PHE A 260 46.331 9.782 -0.726 1.00 0.00 C ATOM 183 CD1 PHE A 260 45.934 10.933 -1.418 1.00 0.00 C ATOM 184 CD2 PHE A 260 45.674 8.567 -0.954 1.00 0.00 C ATOM 185 CE1 PHE A 260 44.880 10.868 -2.338 1.00 0.00 C ATOM 186 CE2 PHE A 260 44.622 8.502 -1.874 1.00 0.00 C ATOM 187 CZ PHE A 260 44.225 9.652 -2.566 1.00 0.00 C ATOM 0 H PHE A 260 47.634 9.916 -2.225 1.00 0.00 H new ATOM 0 HA PHE A 260 49.321 10.885 -0.088 1.00 0.00 H new ATOM 0 HB2 PHE A 260 47.484 8.951 0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 260 47.314 10.694 0.947 1.00 0.00 H new ATOM 0 HD1 PHE A 260 46.440 11.871 -1.242 1.00 0.00 H new ATOM 0 HD2 PHE A 260 45.979 7.680 -0.420 1.00 0.00 H new ATOM 0 HE1 PHE A 260 44.573 11.756 -2.871 1.00 0.00 H new ATOM 0 HE2 PHE A 260 44.116 7.564 -2.050 1.00 0.00 H new ATOM 0 HZ PHE A 260 43.413 9.601 -3.276 1.00 0.00 H new ATOM 197 N GLY A 261 49.049 7.602 -0.381 1.00 0.00 N ATOM 198 CA GLY A 261 49.770 6.348 -0.188 1.00 0.00 C ATOM 199 C GLY A 261 49.293 5.634 1.074 1.00 0.00 C ATOM 200 O GLY A 261 48.936 4.457 1.034 1.00 0.00 O ATOM 0 H GLY A 261 48.064 7.492 -0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 261 49.623 5.702 -1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 261 50.839 6.546 -0.116 1.00 0.00 H new ATOM 204 N GLU A 262 49.288 6.354 2.190 1.00 0.00 N ATOM 205 CA GLU A 262 48.852 5.776 3.457 1.00 0.00 C ATOM 206 C GLU A 262 47.359 6.011 3.668 1.00 0.00 C ATOM 207 O GLU A 262 46.685 5.229 4.337 1.00 0.00 O ATOM 208 CB GLU A 262 49.636 6.400 4.613 1.00 0.00 C ATOM 209 CG GLU A 262 49.413 7.913 4.624 1.00 0.00 C ATOM 210 CD GLU A 262 50.285 8.562 5.692 1.00 0.00 C ATOM 211 OE1 GLU A 262 50.239 8.108 6.823 1.00 0.00 O ATOM 212 OE2 GLU A 262 50.987 9.505 5.364 1.00 0.00 O ATOM 0 H GLU A 262 49.578 7.330 2.245 1.00 0.00 H new ATOM 0 HA GLU A 262 49.039 4.703 3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 262 49.314 5.967 5.560 1.00 0.00 H new ATOM 0 HB3 GLU A 262 50.698 6.179 4.507 1.00 0.00 H new ATOM 0 HG2 GLU A 262 49.651 8.331 3.646 1.00 0.00 H new ATOM 0 HG3 GLU A 262 48.363 8.132 4.818 1.00 0.00 H new ATOM 219 N SER A 263 46.852 7.096 3.092 1.00 0.00 N ATOM 220 CA SER A 263 45.439 7.433 3.221 1.00 0.00 C ATOM 221 C SER A 263 44.626 6.781 2.109 1.00 0.00 C ATOM 222 O SER A 263 43.445 7.083 1.931 1.00 0.00 O ATOM 223 CB SER A 263 45.257 8.949 3.170 1.00 0.00 C ATOM 224 OG SER A 263 44.705 9.313 1.912 1.00 0.00 O ATOM 0 H SER A 263 47.396 7.754 2.534 1.00 0.00 H new ATOM 0 HA SER A 263 45.083 7.057 4.180 1.00 0.00 H new ATOM 0 HB2 SER A 263 44.600 9.275 3.976 1.00 0.00 H new ATOM 0 HB3 SER A 263 46.215 9.447 3.318 1.00 0.00 H new ATOM 0 HG SER A 263 45.317 9.043 1.196 1.00 0.00 H new ATOM 230 N LEU A 264 45.265 5.887 1.363 1.00 0.00 N ATOM 231 CA LEU A 264 44.598 5.195 0.266 1.00 0.00 C ATOM 232 C LEU A 264 43.205 4.734 0.674 1.00 0.00 C ATOM 233 O LEU A 264 42.382 4.395 -0.177 1.00 0.00 O ATOM 234 CB LEU A 264 45.432 3.989 -0.168 1.00 0.00 C ATOM 235 CG LEU A 264 46.629 4.471 -0.997 1.00 0.00 C ATOM 236 CD1 LEU A 264 47.614 3.317 -1.198 1.00 0.00 C ATOM 237 CD2 LEU A 264 46.162 4.979 -2.369 1.00 0.00 C ATOM 0 H LEU A 264 46.242 5.625 1.497 1.00 0.00 H new ATOM 0 HA LEU A 264 44.498 5.892 -0.566 1.00 0.00 H new ATOM 0 HB2 LEU A 264 45.779 3.439 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 264 44.822 3.303 -0.755 1.00 0.00 H new ATOM 0 HG LEU A 264 47.116 5.286 -0.462 1.00 0.00 H new ATOM 0 HD11 LEU A 264 48.463 3.662 -1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 264 47.965 2.965 -0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 264 47.116 2.501 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 264 47.024 5.317 -2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 264 45.662 4.172 -2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 264 45.468 5.809 -2.233 1.00 0.00 H new ATOM 249 N LEU A 265 42.945 4.722 1.973 1.00 0.00 N ATOM 250 CA LEU A 265 41.645 4.300 2.469 1.00 0.00 C ATOM 251 C LEU A 265 40.700 5.492 2.577 1.00 0.00 C ATOM 252 O LEU A 265 39.717 5.585 1.841 1.00 0.00 O ATOM 253 CB LEU A 265 41.800 3.636 3.838 1.00 0.00 C ATOM 254 CG LEU A 265 40.515 2.890 4.192 1.00 0.00 C ATOM 255 CD1 LEU A 265 40.586 1.461 3.650 1.00 0.00 C ATOM 256 CD2 LEU A 265 40.355 2.850 5.713 1.00 0.00 C ATOM 0 H LEU A 265 43.610 4.997 2.696 1.00 0.00 H new ATOM 0 HA LEU A 265 41.222 3.582 1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 265 42.642 2.945 3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 265 42.017 4.388 4.596 1.00 0.00 H new ATOM 0 HG LEU A 265 39.662 3.404 3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 265 39.669 0.930 3.903 1.00 0.00 H new ATOM 0 HD12 LEU A 265 40.702 1.488 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 265 41.438 0.946 4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 265 39.439 2.318 5.969 1.00 0.00 H new ATOM 0 HD22 LEU A 265 41.208 2.336 6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 265 40.304 3.868 6.100 1.00 0.00 H new ATOM 268 N ASN A 266 40.999 6.401 3.497 1.00 0.00 N ATOM 269 CA ASN A 266 40.164 7.580 3.684 1.00 0.00 C ATOM 270 C ASN A 266 39.927 8.278 2.349 1.00 0.00 C ATOM 271 O ASN A 266 38.986 9.057 2.202 1.00 0.00 O ATOM 272 CB ASN A 266 40.836 8.548 4.659 1.00 0.00 C ATOM 273 CG ASN A 266 41.393 9.749 3.902 1.00 0.00 C ATOM 274 OD1 ASN A 266 40.929 10.874 4.092 1.00 0.00 O ATOM 275 ND2 ASN A 266 42.370 9.579 3.053 1.00 0.00 N ATOM 0 H ASN A 266 41.805 6.346 4.119 1.00 0.00 H new ATOM 0 HA ASN A 266 39.204 7.265 4.094 1.00 0.00 H new ATOM 0 HB2 ASN A 266 40.117 8.881 5.407 1.00 0.00 H new ATOM 0 HB3 ASN A 266 41.639 8.040 5.193 1.00 0.00 H new ATOM 0 HD21 ASN A 266 42.750 10.378 2.546 1.00 0.00 H new ATOM 0 HD22 ASN A 266 42.753 8.647 2.897 1.00 0.00 H new ATOM 282 N ASP A 267 40.790 7.990 1.378 1.00 0.00 N ATOM 283 CA ASP A 267 40.670 8.594 0.056 1.00 0.00 C ATOM 284 C ASP A 267 39.864 7.697 -0.878 1.00 0.00 C ATOM 285 O ASP A 267 39.590 8.064 -2.020 1.00 0.00 O ATOM 286 CB ASP A 267 42.059 8.829 -0.538 1.00 0.00 C ATOM 287 CG ASP A 267 42.488 10.273 -0.306 1.00 0.00 C ATOM 288 OD1 ASP A 267 41.706 11.159 -0.607 1.00 0.00 O ATOM 289 OD2 ASP A 267 43.591 10.472 0.177 1.00 0.00 O ATOM 0 H ASP A 267 41.575 7.346 1.481 1.00 0.00 H new ATOM 0 HA ASP A 267 40.151 9.547 0.162 1.00 0.00 H new ATOM 0 HB2 ASP A 267 42.779 8.149 -0.081 1.00 0.00 H new ATOM 0 HB3 ASP A 267 42.048 8.611 -1.606 1.00 0.00 H new ATOM 294 N ALA A 268 39.490 6.520 -0.390 1.00 0.00 N ATOM 295 CA ALA A 268 38.718 5.582 -1.199 1.00 0.00 C ATOM 296 C ALA A 268 37.226 5.875 -1.085 1.00 0.00 C ATOM 297 O ALA A 268 36.539 6.050 -2.092 1.00 0.00 O ATOM 298 CB ALA A 268 38.999 4.148 -0.747 1.00 0.00 C ATOM 0 H ALA A 268 39.706 6.194 0.552 1.00 0.00 H new ATOM 0 HA ALA A 268 39.018 5.698 -2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 268 38.419 3.454 -1.356 1.00 0.00 H new ATOM 0 HB2 ALA A 268 40.061 3.932 -0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 268 38.717 4.035 0.300 1.00 0.00 H new ATOM 304 N VAL A 269 36.730 5.926 0.147 1.00 0.00 N ATOM 305 CA VAL A 269 35.315 6.199 0.378 1.00 0.00 C ATOM 306 C VAL A 269 34.859 7.409 -0.431 1.00 0.00 C ATOM 307 O VAL A 269 33.682 7.535 -0.767 1.00 0.00 O ATOM 308 CB VAL A 269 35.072 6.456 1.866 1.00 0.00 C ATOM 309 CG1 VAL A 269 35.527 7.872 2.222 1.00 0.00 C ATOM 310 CG2 VAL A 269 33.579 6.309 2.171 1.00 0.00 C ATOM 0 H VAL A 269 37.280 5.783 0.994 1.00 0.00 H new ATOM 0 HA VAL A 269 34.740 5.329 0.059 1.00 0.00 H new ATOM 0 HB VAL A 269 35.638 5.735 2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 269 35.353 8.054 3.283 1.00 0.00 H new ATOM 0 HG12 VAL A 269 36.590 7.978 2.005 1.00 0.00 H new ATOM 0 HG13 VAL A 269 34.962 8.595 1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 269 33.405 6.492 3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 269 33.014 7.030 1.581 1.00 0.00 H new ATOM 0 HG23 VAL A 269 33.254 5.300 1.919 1.00 0.00 H new ATOM 320 N THR A 270 35.797 8.299 -0.739 1.00 0.00 N ATOM 321 CA THR A 270 35.476 9.494 -1.511 1.00 0.00 C ATOM 322 C THR A 270 35.874 9.316 -2.973 1.00 0.00 C ATOM 323 O THR A 270 35.695 10.223 -3.787 1.00 0.00 O ATOM 324 CB THR A 270 36.205 10.706 -0.925 1.00 0.00 C ATOM 325 OG1 THR A 270 36.296 11.724 -1.913 1.00 0.00 O ATOM 326 CG2 THR A 270 37.609 10.295 -0.482 1.00 0.00 C ATOM 0 H THR A 270 36.777 8.217 -0.469 1.00 0.00 H new ATOM 0 HA THR A 270 34.399 9.656 -1.459 1.00 0.00 H new ATOM 0 HB THR A 270 35.652 11.082 -0.064 1.00 0.00 H new ATOM 0 HG1 THR A 270 35.784 11.458 -2.705 1.00 0.00 H new ATOM 0 HG21 THR A 270 38.127 11.159 -0.065 1.00 0.00 H new ATOM 0 HG22 THR A 270 37.538 9.514 0.275 1.00 0.00 H new ATOM 0 HG23 THR A 270 38.165 9.918 -1.340 1.00 0.00 H new ATOM 334 N VAL A 271 36.423 8.148 -3.300 1.00 0.00 N ATOM 335 CA VAL A 271 36.854 7.869 -4.668 1.00 0.00 C ATOM 336 C VAL A 271 36.384 6.488 -5.118 1.00 0.00 C ATOM 337 O VAL A 271 35.414 6.364 -5.864 1.00 0.00 O ATOM 338 CB VAL A 271 38.381 7.947 -4.753 1.00 0.00 C ATOM 339 CG1 VAL A 271 38.837 7.655 -6.185 1.00 0.00 C ATOM 340 CG2 VAL A 271 38.841 9.350 -4.353 1.00 0.00 C ATOM 0 H VAL A 271 36.579 7.385 -2.642 1.00 0.00 H new ATOM 0 HA VAL A 271 36.410 8.615 -5.327 1.00 0.00 H new ATOM 0 HB VAL A 271 38.816 7.210 -4.078 1.00 0.00 H new ATOM 0 HG11 VAL A 271 39.924 7.712 -6.239 1.00 0.00 H new ATOM 0 HG12 VAL A 271 38.511 6.656 -6.474 1.00 0.00 H new ATOM 0 HG13 VAL A 271 38.401 8.389 -6.863 1.00 0.00 H new ATOM 0 HG21 VAL A 271 39.928 9.407 -4.413 1.00 0.00 H new ATOM 0 HG22 VAL A 271 38.401 10.084 -5.029 1.00 0.00 H new ATOM 0 HG23 VAL A 271 38.522 9.560 -3.332 1.00 0.00 H new ATOM 350 N VAL A 272 37.088 5.454 -4.667 1.00 0.00 N ATOM 351 CA VAL A 272 36.745 4.082 -5.037 1.00 0.00 C ATOM 352 C VAL A 272 35.239 3.841 -4.935 1.00 0.00 C ATOM 353 O VAL A 272 34.730 2.839 -5.438 1.00 0.00 O ATOM 354 CB VAL A 272 37.485 3.097 -4.129 1.00 0.00 C ATOM 355 CG1 VAL A 272 36.660 2.831 -2.867 1.00 0.00 C ATOM 356 CG2 VAL A 272 37.702 1.781 -4.879 1.00 0.00 C ATOM 0 H VAL A 272 37.895 5.537 -4.049 1.00 0.00 H new ATOM 0 HA VAL A 272 37.048 3.926 -6.072 1.00 0.00 H new ATOM 0 HB VAL A 272 38.447 3.523 -3.846 1.00 0.00 H new ATOM 0 HG11 VAL A 272 37.193 2.129 -2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 272 36.504 3.767 -2.330 1.00 0.00 H new ATOM 0 HG13 VAL A 272 35.695 2.407 -3.146 1.00 0.00 H new ATOM 0 HG21 VAL A 272 38.229 1.077 -4.234 1.00 0.00 H new ATOM 0 HG22 VAL A 272 36.737 1.361 -5.163 1.00 0.00 H new ATOM 0 HG23 VAL A 272 38.295 1.966 -5.775 1.00 0.00 H new ATOM 366 N LEU A 273 34.535 4.755 -4.280 1.00 0.00 N ATOM 367 CA LEU A 273 33.091 4.618 -4.119 1.00 0.00 C ATOM 368 C LEU A 273 32.375 4.829 -5.455 1.00 0.00 C ATOM 369 O LEU A 273 31.929 3.868 -6.081 1.00 0.00 O ATOM 370 CB LEU A 273 32.590 5.626 -3.073 1.00 0.00 C ATOM 371 CG LEU A 273 31.676 4.935 -2.054 1.00 0.00 C ATOM 372 CD1 LEU A 273 30.531 4.228 -2.784 1.00 0.00 C ATOM 373 CD2 LEU A 273 32.478 3.912 -1.242 1.00 0.00 C ATOM 0 H LEU A 273 34.934 5.592 -3.855 1.00 0.00 H new ATOM 0 HA LEU A 273 32.869 3.608 -3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 273 33.439 6.079 -2.560 1.00 0.00 H new ATOM 0 HB3 LEU A 273 32.049 6.433 -3.567 1.00 0.00 H new ATOM 0 HG LEU A 273 31.265 5.685 -1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 273 29.883 3.738 -2.057 1.00 0.00 H new ATOM 0 HD12 LEU A 273 29.953 4.959 -3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 273 30.940 3.483 -3.466 1.00 0.00 H new ATOM 0 HD21 LEU A 273 31.822 3.425 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 273 32.898 3.163 -1.913 1.00 0.00 H new ATOM 0 HD23 LEU A 273 33.285 4.419 -0.714 1.00 0.00 H new ATOM 385 N TYR A 274 32.268 6.082 -5.891 1.00 0.00 N ATOM 386 CA TYR A 274 31.603 6.381 -7.155 1.00 0.00 C ATOM 387 C TYR A 274 32.620 6.474 -8.288 1.00 0.00 C ATOM 388 O TYR A 274 32.506 5.773 -9.294 1.00 0.00 O ATOM 389 CB TYR A 274 30.825 7.695 -7.049 1.00 0.00 C ATOM 390 CG TYR A 274 31.449 8.570 -5.991 1.00 0.00 C ATOM 391 CD1 TYR A 274 32.488 9.445 -6.333 1.00 0.00 C ATOM 392 CD2 TYR A 274 30.992 8.508 -4.669 1.00 0.00 C ATOM 393 CE1 TYR A 274 33.069 10.258 -5.352 1.00 0.00 C ATOM 394 CE2 TYR A 274 31.574 9.321 -3.689 1.00 0.00 C ATOM 395 CZ TYR A 274 32.612 10.196 -4.030 1.00 0.00 C ATOM 396 OH TYR A 274 33.186 10.998 -3.065 1.00 0.00 O ATOM 0 H TYR A 274 32.628 6.897 -5.394 1.00 0.00 H new ATOM 0 HA TYR A 274 30.907 5.571 -7.373 1.00 0.00 H new ATOM 0 HB2 TYR A 274 30.829 8.210 -8.010 1.00 0.00 H new ATOM 0 HB3 TYR A 274 29.783 7.493 -6.800 1.00 0.00 H new ATOM 0 HD1 TYR A 274 32.841 9.493 -7.353 1.00 0.00 H new ATOM 0 HD2 TYR A 274 30.191 7.833 -4.405 1.00 0.00 H new ATOM 0 HE1 TYR A 274 33.870 10.933 -5.615 1.00 0.00 H new ATOM 0 HE2 TYR A 274 31.222 9.273 -2.669 1.00 0.00 H new ATOM 0 HH TYR A 274 34.105 11.218 -3.326 1.00 0.00 H new ATOM 406 N LYS A 275 33.615 7.342 -8.121 1.00 0.00 N ATOM 407 CA LYS A 275 34.645 7.512 -9.141 1.00 0.00 C ATOM 408 C LYS A 275 35.069 6.157 -9.696 1.00 0.00 C ATOM 409 O LYS A 275 34.991 5.915 -10.901 1.00 0.00 O ATOM 410 CB LYS A 275 35.869 8.219 -8.547 1.00 0.00 C ATOM 411 CG LYS A 275 35.510 9.655 -8.140 1.00 0.00 C ATOM 412 CD LYS A 275 36.684 10.585 -8.449 1.00 0.00 C ATOM 413 CE LYS A 275 36.657 10.952 -9.933 1.00 0.00 C ATOM 414 NZ LYS A 275 38.052 11.058 -10.445 1.00 0.00 N ATOM 0 H LYS A 275 33.729 7.933 -7.297 1.00 0.00 H new ATOM 0 HA LYS A 275 34.232 8.119 -9.946 1.00 0.00 H new ATOM 0 HB2 LYS A 275 36.230 7.667 -7.679 1.00 0.00 H new ATOM 0 HB3 LYS A 275 36.679 8.232 -9.276 1.00 0.00 H new ATOM 0 HG2 LYS A 275 34.621 9.984 -8.678 1.00 0.00 H new ATOM 0 HG3 LYS A 275 35.272 9.694 -7.077 1.00 0.00 H new ATOM 0 HD2 LYS A 275 36.621 11.486 -7.838 1.00 0.00 H new ATOM 0 HD3 LYS A 275 37.626 10.096 -8.200 1.00 0.00 H new ATOM 0 HE2 LYS A 275 36.109 10.196 -10.495 1.00 0.00 H new ATOM 0 HE3 LYS A 275 36.133 11.897 -10.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 275 38.033 11.308 -11.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 275 38.561 11.794 -9.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 275 38.537 10.146 -10.323 1.00 0.00 H new ATOM 428 N LYS A 276 35.517 5.275 -8.809 1.00 0.00 N ATOM 429 CA LYS A 276 35.952 3.944 -9.219 1.00 0.00 C ATOM 430 C LYS A 276 37.012 4.040 -10.312 1.00 0.00 C ATOM 431 O LYS A 276 37.421 3.026 -10.877 1.00 0.00 O ATOM 432 CB LYS A 276 34.755 3.140 -9.734 1.00 0.00 C ATOM 433 CG LYS A 276 34.295 2.153 -8.655 1.00 0.00 C ATOM 434 CD LYS A 276 35.342 1.049 -8.475 1.00 0.00 C ATOM 435 CE LYS A 276 34.720 -0.305 -8.823 1.00 0.00 C ATOM 436 NZ LYS A 276 34.251 -0.286 -10.238 1.00 0.00 N ATOM 0 H LYS A 276 35.588 5.455 -7.808 1.00 0.00 H new ATOM 0 HA LYS A 276 36.383 3.440 -8.354 1.00 0.00 H new ATOM 0 HB2 LYS A 276 33.939 3.813 -9.997 1.00 0.00 H new ATOM 0 HB3 LYS A 276 35.029 2.601 -10.641 1.00 0.00 H new ATOM 0 HG2 LYS A 276 34.142 2.678 -7.712 1.00 0.00 H new ATOM 0 HG3 LYS A 276 33.337 1.715 -8.935 1.00 0.00 H new ATOM 0 HD2 LYS A 276 36.203 1.241 -9.116 1.00 0.00 H new ATOM 0 HD3 LYS A 276 35.705 1.041 -7.447 1.00 0.00 H new ATOM 0 HE2 LYS A 276 35.451 -1.101 -8.682 1.00 0.00 H new ATOM 0 HE3 LYS A 276 33.885 -0.517 -8.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 276 34.340 -1.238 -10.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 276 33.255 0.013 -10.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 276 34.830 0.381 -10.787 1.00 0.00 H new HETATM 450 N NH2 A 277 37.484 5.210 -10.647 1.00 0.00 N TER 453 NH2 A 277