USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 33 MET CE :methyl -114:sc= -3.27 (180deg=-7.04!) USER MOD Set 1.2: A 38 ASN : amide:sc= -0.331 K(o=-3.6,f=-7.8!) USER MOD Set 2.1: A 32 CYS SG : rot 180:sc= -0.72 USER MOD Set 2.2: A 36 ASN : amide:sc= 0.0592 X(o=-4.9,f=-4.8) USER MOD Set 2.3: A 43 CYS SG : rot 21:sc= -4.2! USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0506 K(o=-0.051,f=-1.6!) USER MOD Single : A 15 HIS : no HD1:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.274 K(o=-0.27,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ 127:sc= -0.0329 (180deg=-0.258) USER MOD Single : A 30 SER OG : rot 180:sc= -0.69 USER MOD Single : A 35 GLN : amide:sc= -0.0115 X(o=-0.012,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.0472 K(o=-0.047,f=-1.5!) USER MOD Single : A 39 ASN : amide:sc= -0.676 K(o=-0.68,f=0.048) USER MOD Single : A 44 CYS SG : rot 57:sc= 0.145 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -1.27 K(o=-1.3,f=-2.4!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc=-0.00669 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 11.043 -2.834 -11.090 1.00 0.00 N ATOM 67 CA GLN A 8 11.431 -2.996 -9.700 1.00 0.00 C ATOM 68 C GLN A 8 10.688 -1.988 -8.820 1.00 0.00 C ATOM 69 O GLN A 8 10.200 -0.972 -9.312 1.00 0.00 O ATOM 70 CB GLN A 8 12.946 -2.856 -9.534 1.00 0.00 C ATOM 71 CG GLN A 8 13.664 -4.140 -9.956 1.00 0.00 C ATOM 72 CD GLN A 8 15.094 -3.843 -10.412 1.00 0.00 C ATOM 73 OE1 GLN A 8 16.046 -3.928 -9.654 1.00 0.00 O ATOM 74 NE2 GLN A 8 15.191 -3.490 -11.691 1.00 0.00 N ATOM 0 HA GLN A 8 11.154 -4.001 -9.381 1.00 0.00 H new ATOM 0 HB2 GLN A 8 13.306 -2.020 -10.134 1.00 0.00 H new ATOM 0 HB3 GLN A 8 13.182 -2.628 -8.495 1.00 0.00 H new ATOM 0 HG2 GLN A 8 13.683 -4.842 -9.122 1.00 0.00 H new ATOM 0 HG3 GLN A 8 13.113 -4.620 -10.764 1.00 0.00 H new ATOM 0 HE21 GLN A 8 14.353 -3.438 -12.271 1.00 0.00 H new ATOM 0 HE22 GLN A 8 16.103 -3.271 -12.092 1.00 0.00 H new ATOM 83 N ILE A 9 10.626 -2.305 -7.535 1.00 0.00 N ATOM 84 CA ILE A 9 9.951 -1.440 -6.583 1.00 0.00 C ATOM 85 C ILE A 9 10.285 0.019 -6.899 1.00 0.00 C ATOM 86 O ILE A 9 11.415 0.334 -7.272 1.00 0.00 O ATOM 87 CB ILE A 9 10.292 -1.852 -5.150 1.00 0.00 C ATOM 88 CG1 ILE A 9 9.402 -3.007 -4.685 1.00 0.00 C ATOM 89 CG2 ILE A 9 10.217 -0.653 -4.202 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.965 -2.534 -4.456 1.00 0.00 C ATOM 0 H ILE A 9 11.032 -3.149 -7.131 1.00 0.00 H new ATOM 0 HA ILE A 9 8.870 -1.546 -6.672 1.00 0.00 H new ATOM 0 HB ILE A 9 11.321 -2.211 -5.134 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.413 -3.802 -5.431 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.801 -3.430 -3.763 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.464 -0.973 -3.190 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.925 0.110 -4.524 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.208 -0.241 -4.216 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.354 -3.374 -4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.955 -1.756 -3.692 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.561 -2.134 -5.386 1.00 0.00 H new ATOM 102 N ASP A 10 9.283 0.871 -6.739 1.00 0.00 N ATOM 103 CA ASP A 10 9.457 2.289 -7.003 1.00 0.00 C ATOM 104 C ASP A 10 9.538 3.044 -5.675 1.00 0.00 C ATOM 105 O ASP A 10 8.521 3.268 -5.021 1.00 0.00 O ATOM 106 CB ASP A 10 8.275 2.851 -7.795 1.00 0.00 C ATOM 107 CG ASP A 10 8.435 4.301 -8.255 1.00 0.00 C ATOM 108 OD1 ASP A 10 8.769 5.138 -7.388 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.219 4.541 -9.462 1.00 0.00 O ATOM 0 H ASP A 10 8.348 0.606 -6.430 1.00 0.00 H new ATOM 0 HA ASP A 10 10.372 2.414 -7.583 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.113 2.223 -8.671 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.378 2.778 -7.181 1.00 0.00 H new ATOM 114 N PHE A 11 10.758 3.416 -5.316 1.00 0.00 N ATOM 115 CA PHE A 11 10.986 4.141 -4.078 1.00 0.00 C ATOM 116 C PHE A 11 10.371 5.541 -4.142 1.00 0.00 C ATOM 117 O PHE A 11 9.480 5.868 -3.359 1.00 0.00 O ATOM 118 CB PHE A 11 12.501 4.270 -3.907 1.00 0.00 C ATOM 119 CG PHE A 11 13.162 3.046 -3.271 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.496 1.861 -3.225 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.415 3.142 -2.753 1.00 0.00 C ATOM 122 CE1 PHE A 11 13.109 0.724 -2.635 1.00 0.00 C ATOM 123 CE2 PHE A 11 15.029 2.005 -2.163 1.00 0.00 C ATOM 124 CZ PHE A 11 14.363 0.820 -2.117 1.00 0.00 C ATOM 0 H PHE A 11 11.599 3.229 -5.861 1.00 0.00 H new ATOM 0 HA PHE A 11 10.527 3.609 -3.245 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.953 4.448 -4.883 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.714 5.145 -3.293 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.501 1.785 -3.637 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.944 4.083 -2.790 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.580 -0.217 -2.598 1.00 0.00 H new ATOM 0 HE2 PHE A 11 16.024 2.081 -1.751 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.830 -0.045 -1.669 1.00 0.00 H new ATOM 134 N GLN A 12 10.870 6.330 -5.082 1.00 0.00 N ATOM 135 CA GLN A 12 10.381 7.687 -5.257 1.00 0.00 C ATOM 136 C GLN A 12 8.869 7.739 -5.031 1.00 0.00 C ATOM 137 O GLN A 12 8.371 8.631 -4.346 1.00 0.00 O ATOM 138 CB GLN A 12 10.747 8.226 -6.641 1.00 0.00 C ATOM 139 CG GLN A 12 10.423 7.204 -7.732 1.00 0.00 C ATOM 140 CD GLN A 12 11.189 7.515 -9.020 1.00 0.00 C ATOM 141 OE1 GLN A 12 12.244 8.127 -9.013 1.00 0.00 O ATOM 142 NE2 GLN A 12 10.600 7.060 -10.123 1.00 0.00 N ATOM 0 H GLN A 12 11.608 6.056 -5.730 1.00 0.00 H new ATOM 0 HA GLN A 12 10.862 8.325 -4.515 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.202 9.151 -6.831 1.00 0.00 H new ATOM 0 HB3 GLN A 12 11.809 8.470 -6.671 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.679 6.203 -7.385 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.352 7.208 -7.932 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.716 6.555 -10.058 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.032 7.216 -11.034 1.00 0.00 H new ATOM 151 N VAL A 13 8.181 6.772 -5.619 1.00 0.00 N ATOM 152 CA VAL A 13 6.735 6.697 -5.490 1.00 0.00 C ATOM 153 C VAL A 13 6.376 6.262 -4.068 1.00 0.00 C ATOM 154 O VAL A 13 5.485 6.838 -3.446 1.00 0.00 O ATOM 155 CB VAL A 13 6.162 5.767 -6.562 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.664 5.540 -6.346 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.437 6.312 -7.965 1.00 0.00 C ATOM 0 H VAL A 13 8.598 6.034 -6.186 1.00 0.00 H new ATOM 0 HA VAL A 13 6.286 7.676 -5.654 1.00 0.00 H new ATOM 0 HB VAL A 13 6.664 4.803 -6.473 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.281 4.876 -7.121 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.502 5.088 -5.368 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.140 6.495 -6.395 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.019 5.632 -8.708 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.975 7.294 -8.071 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.513 6.399 -8.117 1.00 0.00 H new ATOM 167 N LEU A 14 7.089 5.251 -3.595 1.00 0.00 N ATOM 168 CA LEU A 14 6.857 4.732 -2.257 1.00 0.00 C ATOM 169 C LEU A 14 7.048 5.858 -1.239 1.00 0.00 C ATOM 170 O LEU A 14 6.142 6.157 -0.462 1.00 0.00 O ATOM 171 CB LEU A 14 7.740 3.510 -1.995 1.00 0.00 C ATOM 172 CG LEU A 14 8.200 3.313 -0.550 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.196 2.467 0.235 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.611 2.722 -0.500 1.00 0.00 C ATOM 0 H LEU A 14 7.828 4.777 -4.114 1.00 0.00 H new ATOM 0 HA LEU A 14 5.830 4.381 -2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.195 2.619 -2.307 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.623 3.582 -2.630 1.00 0.00 H new ATOM 0 HG LEU A 14 8.243 4.290 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.547 2.342 1.259 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.227 2.966 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.097 1.489 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.914 2.592 0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.619 1.756 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.306 3.397 -0.999 1.00 0.00 H new ATOM 186 N HIS A 15 8.232 6.452 -1.275 1.00 0.00 N ATOM 187 CA HIS A 15 8.553 7.538 -0.365 1.00 0.00 C ATOM 188 C HIS A 15 7.335 8.451 -0.206 1.00 0.00 C ATOM 189 O HIS A 15 6.840 8.644 0.903 1.00 0.00 O ATOM 190 CB HIS A 15 9.800 8.290 -0.834 1.00 0.00 C ATOM 191 CG HIS A 15 10.138 9.500 0.002 1.00 0.00 C ATOM 192 ND1 HIS A 15 11.116 9.485 0.982 1.00 0.00 N ATOM 193 CD2 HIS A 15 9.621 10.762 -0.006 1.00 0.00 C ATOM 194 CE1 HIS A 15 11.174 10.688 1.533 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.247 11.479 0.920 1.00 0.00 N ATOM 0 H HIS A 15 8.981 6.201 -1.921 1.00 0.00 H new ATOM 0 HA HIS A 15 8.792 7.134 0.619 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.649 7.606 -0.825 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.655 8.604 -1.868 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.835 11.118 -0.656 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.839 10.990 2.329 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.065 12.459 1.137 1.00 0.00 H new ATOM 203 N ASP A 16 6.888 8.989 -1.331 1.00 0.00 N ATOM 204 CA ASP A 16 5.738 9.877 -1.331 1.00 0.00 C ATOM 205 C ASP A 16 4.593 9.222 -0.555 1.00 0.00 C ATOM 206 O ASP A 16 3.929 9.875 0.248 1.00 0.00 O ATOM 207 CB ASP A 16 5.250 10.147 -2.756 1.00 0.00 C ATOM 208 CG ASP A 16 4.513 11.474 -2.946 1.00 0.00 C ATOM 209 OD1 ASP A 16 5.164 12.520 -2.733 1.00 0.00 O ATOM 210 OD2 ASP A 16 3.316 11.413 -3.301 1.00 0.00 O ATOM 0 H ASP A 16 7.302 8.827 -2.249 1.00 0.00 H new ATOM 0 HA ASP A 16 6.038 10.817 -0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.108 10.126 -3.428 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.589 9.335 -3.058 1.00 0.00 H new ATOM 215 N LEU A 17 4.398 7.939 -0.822 1.00 0.00 N ATOM 216 CA LEU A 17 3.346 7.188 -0.159 1.00 0.00 C ATOM 217 C LEU A 17 3.656 7.095 1.336 1.00 0.00 C ATOM 218 O LEU A 17 2.820 7.440 2.170 1.00 0.00 O ATOM 219 CB LEU A 17 3.152 5.828 -0.833 1.00 0.00 C ATOM 220 CG LEU A 17 2.545 5.856 -2.237 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.743 4.515 -2.946 1.00 0.00 C ATOM 222 CD2 LEU A 17 1.073 6.268 -2.191 1.00 0.00 C ATOM 0 H LEU A 17 4.951 7.400 -1.489 1.00 0.00 H new ATOM 0 HA LEU A 17 2.391 7.704 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.120 5.330 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.514 5.216 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 17 3.071 6.611 -2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.302 4.561 -3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.809 4.302 -3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.259 3.725 -2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.667 6.280 -3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.515 5.556 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.987 7.263 -1.754 1.00 0.00 H new ATOM 234 N ARG A 18 4.860 6.627 1.630 1.00 0.00 N ATOM 235 CA ARG A 18 5.291 6.484 3.010 1.00 0.00 C ATOM 236 C ARG A 18 4.792 7.664 3.847 1.00 0.00 C ATOM 237 O ARG A 18 4.334 7.480 4.974 1.00 0.00 O ATOM 238 CB ARG A 18 6.816 6.408 3.106 1.00 0.00 C ATOM 239 CG ARG A 18 7.356 5.206 2.329 1.00 0.00 C ATOM 240 CD ARG A 18 7.831 4.106 3.281 1.00 0.00 C ATOM 241 NE ARG A 18 9.180 3.643 2.885 1.00 0.00 N ATOM 242 CZ ARG A 18 10.256 4.439 2.811 1.00 0.00 C ATOM 243 NH1 ARG A 18 10.147 5.741 3.105 1.00 0.00 N ATOM 244 NH2 ARG A 18 11.440 3.931 2.443 1.00 0.00 N ATOM 0 H ARG A 18 5.551 6.342 0.936 1.00 0.00 H new ATOM 0 HA ARG A 18 4.868 5.556 3.395 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.255 7.326 2.714 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.115 6.333 4.152 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.579 4.814 1.673 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.182 5.522 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.852 4.483 4.304 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.131 3.271 3.263 1.00 0.00 H new ATOM 0 HE ARG A 18 9.298 2.657 2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.245 6.127 3.385 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.966 6.347 3.049 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.522 2.939 2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.259 4.536 2.386 1.00 0.00 H new ATOM 258 N GLN A 19 4.898 8.848 3.264 1.00 0.00 N ATOM 259 CA GLN A 19 4.463 10.058 3.941 1.00 0.00 C ATOM 260 C GLN A 19 2.953 10.016 4.186 1.00 0.00 C ATOM 261 O GLN A 19 2.495 10.253 5.303 1.00 0.00 O ATOM 262 CB GLN A 19 4.855 11.304 3.145 1.00 0.00 C ATOM 263 CG GLN A 19 6.198 11.861 3.623 1.00 0.00 C ATOM 264 CD GLN A 19 6.063 13.322 4.055 1.00 0.00 C ATOM 265 OE1 GLN A 19 4.990 13.804 4.380 1.00 0.00 O ATOM 266 NE2 GLN A 19 7.207 13.999 4.039 1.00 0.00 N ATOM 0 H GLN A 19 5.279 8.996 2.329 1.00 0.00 H new ATOM 0 HA GLN A 19 4.967 10.111 4.906 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.916 11.058 2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.083 12.066 3.252 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.567 11.264 4.457 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.934 11.781 2.823 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.070 13.535 3.756 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.221 14.982 4.309 1.00 0.00 H new ATOM 275 N LYS A 20 2.222 9.712 3.124 1.00 0.00 N ATOM 276 CA LYS A 20 0.774 9.636 3.209 1.00 0.00 C ATOM 277 C LYS A 20 0.381 8.471 4.119 1.00 0.00 C ATOM 278 O LYS A 20 -0.614 8.548 4.838 1.00 0.00 O ATOM 279 CB LYS A 20 0.158 9.559 1.810 1.00 0.00 C ATOM 280 CG LYS A 20 0.264 10.904 1.089 1.00 0.00 C ATOM 281 CD LYS A 20 0.053 10.736 -0.417 1.00 0.00 C ATOM 282 CE LYS A 20 0.229 12.069 -1.147 1.00 0.00 C ATOM 283 NZ LYS A 20 1.618 12.560 -1.002 1.00 0.00 N ATOM 0 H LYS A 20 2.606 9.515 2.200 1.00 0.00 H new ATOM 0 HA LYS A 20 0.371 10.543 3.660 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.665 8.789 1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.889 9.264 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.478 11.595 1.489 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.243 11.345 1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.762 10.007 -0.808 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.946 10.343 -0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.011 11.947 -2.203 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.467 12.805 -0.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.013 12.767 -1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.622 13.426 -0.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.197 11.832 -0.536 1.00 0.00 H new ATOM 297 N PHE A 21 1.184 7.419 4.059 1.00 0.00 N ATOM 298 CA PHE A 21 0.933 6.239 4.870 1.00 0.00 C ATOM 299 C PHE A 21 2.163 5.876 5.704 1.00 0.00 C ATOM 300 O PHE A 21 2.840 4.889 5.421 1.00 0.00 O ATOM 301 CB PHE A 21 0.629 5.091 3.905 1.00 0.00 C ATOM 302 CG PHE A 21 -0.524 5.377 2.941 1.00 0.00 C ATOM 303 CD1 PHE A 21 -1.809 5.172 3.338 1.00 0.00 C ATOM 304 CD2 PHE A 21 -0.265 5.836 1.687 1.00 0.00 C ATOM 305 CE1 PHE A 21 -2.879 5.438 2.443 1.00 0.00 C ATOM 306 CE2 PHE A 21 -1.335 6.101 0.793 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.620 5.897 1.189 1.00 0.00 C ATOM 0 H PHE A 21 2.009 7.359 3.462 1.00 0.00 H new ATOM 0 HA PHE A 21 0.105 6.426 5.554 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.526 4.869 3.327 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.393 4.197 4.483 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.015 4.807 4.333 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.755 5.999 1.372 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.899 5.276 2.758 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.129 6.465 -0.203 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.434 6.099 0.509 1.00 0.00 H new ATOM 317 N PRO A 22 2.420 6.714 6.744 1.00 0.00 N ATOM 318 CA PRO A 22 3.556 6.491 7.622 1.00 0.00 C ATOM 319 C PRO A 22 3.288 5.330 8.581 1.00 0.00 C ATOM 320 O PRO A 22 4.191 4.553 8.888 1.00 0.00 O ATOM 321 CB PRO A 22 3.766 7.816 8.337 1.00 0.00 C ATOM 322 CG PRO A 22 2.464 8.585 8.182 1.00 0.00 C ATOM 323 CD PRO A 22 1.639 7.893 7.109 1.00 0.00 C ATOM 0 HA PRO A 22 4.456 6.199 7.080 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.004 7.659 9.389 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.599 8.367 7.901 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.920 8.608 9.126 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.663 9.620 7.903 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.654 7.615 7.484 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.480 8.545 6.250 1.00 0.00 H new ATOM 331 N GLU A 23 2.043 5.248 9.027 1.00 0.00 N ATOM 332 CA GLU A 23 1.645 4.194 9.945 1.00 0.00 C ATOM 333 C GLU A 23 1.178 2.962 9.168 1.00 0.00 C ATOM 334 O GLU A 23 0.181 2.338 9.527 1.00 0.00 O ATOM 335 CB GLU A 23 0.557 4.683 10.902 1.00 0.00 C ATOM 336 CG GLU A 23 -0.688 5.131 10.134 1.00 0.00 C ATOM 337 CD GLU A 23 -1.918 5.145 11.044 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.245 4.061 11.574 1.00 0.00 O ATOM 339 OE2 GLU A 23 -2.505 6.240 11.190 1.00 0.00 O ATOM 0 H GLU A 23 1.297 5.894 8.770 1.00 0.00 H new ATOM 0 HA GLU A 23 2.511 3.915 10.544 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.293 3.885 11.596 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.938 5.512 11.499 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.526 6.126 9.720 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.861 4.460 9.292 1.00 0.00 H new ATOM 346 N VAL A 24 1.921 2.648 8.117 1.00 0.00 N ATOM 347 CA VAL A 24 1.596 1.501 7.286 1.00 0.00 C ATOM 348 C VAL A 24 2.861 0.675 7.045 1.00 0.00 C ATOM 349 O VAL A 24 3.949 1.229 6.892 1.00 0.00 O ATOM 350 CB VAL A 24 0.931 1.966 5.989 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.740 0.798 5.020 1.00 0.00 C ATOM 352 CG2 VAL A 24 -0.401 2.664 6.275 1.00 0.00 C ATOM 0 H VAL A 24 2.747 3.168 7.822 1.00 0.00 H new ATOM 0 HA VAL A 24 0.878 0.856 7.792 1.00 0.00 H new ATOM 0 HB VAL A 24 1.594 2.690 5.514 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.265 1.157 4.107 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.710 0.363 4.778 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.108 0.040 5.484 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.853 2.985 5.336 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.073 1.972 6.783 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.227 3.533 6.910 1.00 0.00 H new ATOM 362 N PRO A 25 2.672 -0.672 7.020 1.00 0.00 N ATOM 363 CA PRO A 25 3.786 -1.579 6.801 1.00 0.00 C ATOM 364 C PRO A 25 4.214 -1.577 5.333 1.00 0.00 C ATOM 365 O PRO A 25 3.510 -2.109 4.476 1.00 0.00 O ATOM 366 CB PRO A 25 3.286 -2.935 7.272 1.00 0.00 C ATOM 367 CG PRO A 25 1.769 -2.834 7.301 1.00 0.00 C ATOM 368 CD PRO A 25 1.399 -1.363 7.199 1.00 0.00 C ATOM 0 HA PRO A 25 4.681 -1.286 7.349 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.612 -3.727 6.598 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.680 -3.175 8.259 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.333 -3.396 6.475 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.375 -3.264 8.222 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.728 -1.181 6.359 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.886 -1.021 8.097 1.00 0.00 H new ATOM 376 N GLU A 26 5.368 -0.973 5.087 1.00 0.00 N ATOM 377 CA GLU A 26 5.899 -0.894 3.737 1.00 0.00 C ATOM 378 C GLU A 26 5.635 -2.201 2.986 1.00 0.00 C ATOM 379 O GLU A 26 5.060 -2.191 1.899 1.00 0.00 O ATOM 380 CB GLU A 26 7.392 -0.563 3.753 1.00 0.00 C ATOM 381 CG GLU A 26 7.815 0.128 2.455 1.00 0.00 C ATOM 382 CD GLU A 26 9.272 -0.192 2.113 1.00 0.00 C ATOM 383 OE1 GLU A 26 9.626 -1.387 2.202 1.00 0.00 O ATOM 384 OE2 GLU A 26 9.998 0.766 1.770 1.00 0.00 O ATOM 0 H GLU A 26 5.950 -0.534 5.800 1.00 0.00 H new ATOM 0 HA GLU A 26 5.388 -0.086 3.213 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.616 0.083 4.602 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.969 -1.478 3.887 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.167 -0.194 1.640 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.690 1.206 2.555 1.00 0.00 H new ATOM 391 N VAL A 27 6.069 -3.294 3.596 1.00 0.00 N ATOM 392 CA VAL A 27 5.888 -4.606 2.999 1.00 0.00 C ATOM 393 C VAL A 27 4.506 -4.678 2.346 1.00 0.00 C ATOM 394 O VAL A 27 4.372 -5.148 1.217 1.00 0.00 O ATOM 395 CB VAL A 27 6.110 -5.695 4.050 1.00 0.00 C ATOM 396 CG1 VAL A 27 5.637 -5.230 5.429 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.419 -6.999 3.644 1.00 0.00 C ATOM 0 H VAL A 27 6.546 -3.298 4.498 1.00 0.00 H new ATOM 0 HA VAL A 27 6.627 -4.774 2.216 1.00 0.00 H new ATOM 0 HB VAL A 27 7.181 -5.889 4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.806 -6.023 6.158 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.194 -4.341 5.724 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.573 -4.995 5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.593 -7.756 4.409 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.348 -6.826 3.541 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.824 -7.344 2.693 1.00 0.00 H new ATOM 407 N VAL A 28 3.512 -4.206 3.085 1.00 0.00 N ATOM 408 CA VAL A 28 2.145 -4.210 2.593 1.00 0.00 C ATOM 409 C VAL A 28 2.023 -3.222 1.431 1.00 0.00 C ATOM 410 O VAL A 28 1.441 -3.544 0.396 1.00 0.00 O ATOM 411 CB VAL A 28 1.176 -3.910 3.738 1.00 0.00 C ATOM 412 CG1 VAL A 28 -0.231 -3.630 3.205 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.159 -5.053 4.755 1.00 0.00 C ATOM 0 H VAL A 28 3.627 -3.818 4.021 1.00 0.00 H new ATOM 0 HA VAL A 28 1.879 -5.196 2.211 1.00 0.00 H new ATOM 0 HB VAL A 28 1.527 -3.013 4.248 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.901 -3.420 4.039 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.202 -2.769 2.537 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.593 -4.501 2.659 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.462 -4.815 5.559 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.844 -5.973 4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.158 -5.187 5.169 1.00 0.00 H new ATOM 423 N VAL A 29 2.581 -2.039 1.642 1.00 0.00 N ATOM 424 CA VAL A 29 2.541 -1.001 0.625 1.00 0.00 C ATOM 425 C VAL A 29 3.080 -1.563 -0.692 1.00 0.00 C ATOM 426 O VAL A 29 2.378 -1.568 -1.702 1.00 0.00 O ATOM 427 CB VAL A 29 3.307 0.233 1.107 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.431 1.271 -0.010 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.648 0.838 2.347 1.00 0.00 C ATOM 0 H VAL A 29 3.063 -1.776 2.502 1.00 0.00 H new ATOM 0 HA VAL A 29 1.515 -0.680 0.446 1.00 0.00 H new ATOM 0 HB VAL A 29 4.313 -0.084 1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.979 2.138 0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.966 0.835 -0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.436 1.580 -0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.212 1.713 2.669 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.626 1.133 2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.635 0.100 3.149 1.00 0.00 H new ATOM 439 N SER A 30 4.321 -2.023 -0.638 1.00 0.00 N ATOM 440 CA SER A 30 4.962 -2.586 -1.815 1.00 0.00 C ATOM 441 C SER A 30 3.957 -3.424 -2.608 1.00 0.00 C ATOM 442 O SER A 30 3.651 -3.108 -3.757 1.00 0.00 O ATOM 443 CB SER A 30 6.174 -3.436 -1.428 1.00 0.00 C ATOM 444 OG SER A 30 6.407 -4.489 -2.360 1.00 0.00 O ATOM 0 H SER A 30 4.900 -2.018 0.202 1.00 0.00 H new ATOM 0 HA SER A 30 5.313 -1.764 -2.440 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.058 -2.801 -1.370 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.019 -3.858 -0.435 1.00 0.00 H new ATOM 0 HG SER A 30 7.190 -5.008 -2.079 1.00 0.00 H new ATOM 450 N ARG A 31 3.472 -4.474 -1.963 1.00 0.00 N ATOM 451 CA ARG A 31 2.508 -5.360 -2.594 1.00 0.00 C ATOM 452 C ARG A 31 1.497 -4.550 -3.408 1.00 0.00 C ATOM 453 O ARG A 31 1.182 -4.904 -4.543 1.00 0.00 O ATOM 454 CB ARG A 31 1.762 -6.195 -1.551 1.00 0.00 C ATOM 455 CG ARG A 31 1.304 -7.529 -2.143 1.00 0.00 C ATOM 456 CD ARG A 31 0.294 -8.218 -1.223 1.00 0.00 C ATOM 457 NE ARG A 31 0.768 -9.578 -0.880 1.00 0.00 N ATOM 458 CZ ARG A 31 1.688 -9.837 0.059 1.00 0.00 C ATOM 459 NH1 ARG A 31 2.239 -8.832 0.753 1.00 0.00 N ATOM 460 NH2 ARG A 31 2.057 -11.102 0.303 1.00 0.00 N ATOM 0 H ARG A 31 3.728 -4.732 -1.010 1.00 0.00 H new ATOM 0 HA ARG A 31 3.057 -6.031 -3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.410 -6.377 -0.694 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.898 -5.640 -1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.855 -7.362 -3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.166 -8.179 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.158 -7.631 -0.314 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.678 -8.275 -1.714 1.00 0.00 H new ATOM 0 HE ARG A 31 0.370 -10.366 -1.390 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.958 -7.869 0.567 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.939 -9.030 1.468 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.638 -11.867 -0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.757 -11.300 1.018 1.00 0.00 H new ATOM 474 N CYS A 32 1.015 -3.478 -2.795 1.00 0.00 N ATOM 475 CA CYS A 32 0.046 -2.615 -3.448 1.00 0.00 C ATOM 476 C CYS A 32 0.678 -2.065 -4.729 1.00 0.00 C ATOM 477 O CYS A 32 0.084 -2.147 -5.803 1.00 0.00 O ATOM 478 CB CYS A 32 -0.430 -1.496 -2.521 1.00 0.00 C ATOM 479 SG CYS A 32 -2.066 -0.883 -3.067 1.00 0.00 S ATOM 0 H CYS A 32 1.278 -3.188 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.844 -3.191 -3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.494 -1.864 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.292 -0.680 -2.522 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.461 0.066 -2.271 1.00 0.00 H new ATOM 485 N MET A 33 1.874 -1.518 -4.572 1.00 0.00 N ATOM 486 CA MET A 33 2.593 -0.955 -5.702 1.00 0.00 C ATOM 487 C MET A 33 2.805 -2.004 -6.795 1.00 0.00 C ATOM 488 O MET A 33 2.390 -1.810 -7.936 1.00 0.00 O ATOM 489 CB MET A 33 3.949 -0.425 -5.232 1.00 0.00 C ATOM 490 CG MET A 33 3.774 0.690 -4.199 1.00 0.00 C ATOM 491 SD MET A 33 5.367 1.344 -3.730 1.00 0.00 S ATOM 492 CE MET A 33 5.920 1.973 -5.307 1.00 0.00 C ATOM 0 H MET A 33 2.363 -1.453 -3.679 1.00 0.00 H new ATOM 0 HA MET A 33 1.999 -0.141 -6.117 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.531 -1.239 -4.799 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.512 -0.049 -6.086 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.153 1.485 -4.612 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.257 0.305 -3.320 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.785 1.402 -5.643 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.117 1.879 -6.038 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.196 3.022 -5.204 1.00 0.00 H new ATOM 502 N LEU A 34 3.452 -3.094 -6.407 1.00 0.00 N ATOM 503 CA LEU A 34 3.725 -4.174 -7.339 1.00 0.00 C ATOM 504 C LEU A 34 2.418 -4.608 -8.007 1.00 0.00 C ATOM 505 O LEU A 34 2.433 -5.180 -9.095 1.00 0.00 O ATOM 506 CB LEU A 34 4.464 -5.315 -6.636 1.00 0.00 C ATOM 507 CG LEU A 34 5.980 -5.154 -6.509 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.582 -6.278 -5.664 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.638 -5.057 -7.886 1.00 0.00 C ATOM 0 H LEU A 34 3.795 -3.252 -5.459 1.00 0.00 H new ATOM 0 HA LEU A 34 4.392 -3.834 -8.131 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.046 -5.431 -5.636 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.261 -6.240 -7.176 1.00 0.00 H new ATOM 0 HG LEU A 34 6.182 -4.217 -5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.661 -6.140 -5.590 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.144 -6.258 -4.666 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.371 -7.239 -6.133 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.715 -4.943 -7.767 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.429 -5.964 -8.454 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.239 -4.195 -8.420 1.00 0.00 H new ATOM 521 N GLN A 35 1.318 -4.318 -7.327 1.00 0.00 N ATOM 522 CA GLN A 35 0.006 -4.671 -7.841 1.00 0.00 C ATOM 523 C GLN A 35 -0.445 -3.651 -8.889 1.00 0.00 C ATOM 524 O GLN A 35 -0.917 -4.026 -9.962 1.00 0.00 O ATOM 525 CB GLN A 35 -1.016 -4.779 -6.707 1.00 0.00 C ATOM 526 CG GLN A 35 -1.258 -6.241 -6.326 1.00 0.00 C ATOM 527 CD GLN A 35 -2.746 -6.506 -6.086 1.00 0.00 C ATOM 528 OE1 GLN A 35 -3.345 -6.020 -5.141 1.00 0.00 O ATOM 529 NE2 GLN A 35 -3.307 -7.302 -6.993 1.00 0.00 N ATOM 0 H GLN A 35 1.309 -3.843 -6.425 1.00 0.00 H new ATOM 0 HA GLN A 35 0.075 -5.648 -8.319 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.660 -4.227 -5.837 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.955 -4.319 -7.014 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.892 -6.893 -7.120 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.692 -6.485 -5.427 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.747 -7.675 -7.760 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.296 -7.539 -6.921 1.00 0.00 H new ATOM 538 N ASN A 36 -0.284 -2.383 -8.543 1.00 0.00 N ATOM 539 CA ASN A 36 -0.668 -1.307 -9.441 1.00 0.00 C ATOM 540 C ASN A 36 0.553 -0.861 -10.247 1.00 0.00 C ATOM 541 O ASN A 36 0.709 0.324 -10.540 1.00 0.00 O ATOM 542 CB ASN A 36 -1.187 -0.098 -8.661 1.00 0.00 C ATOM 543 CG ASN A 36 -2.492 -0.432 -7.936 1.00 0.00 C ATOM 544 OD1 ASN A 36 -3.554 -0.529 -8.528 1.00 0.00 O ATOM 545 ND2 ASN A 36 -2.355 -0.602 -6.624 1.00 0.00 N ATOM 0 H ASN A 36 0.107 -2.076 -7.653 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.456 -1.679 -10.096 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.437 0.222 -7.938 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.349 0.737 -9.343 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.168 -0.828 -6.051 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.437 -0.507 -6.191 1.00 0.00 H new ATOM 552 N ASN A 37 1.388 -1.833 -10.584 1.00 0.00 N ATOM 553 CA ASN A 37 2.590 -1.555 -11.351 1.00 0.00 C ATOM 554 C ASN A 37 3.225 -0.258 -10.844 1.00 0.00 C ATOM 555 O ASN A 37 3.473 0.661 -11.623 1.00 0.00 O ATOM 556 CB ASN A 37 2.267 -1.375 -12.835 1.00 0.00 C ATOM 557 CG ASN A 37 3.460 -1.772 -13.708 1.00 0.00 C ATOM 558 OD1 ASN A 37 4.524 -2.124 -13.227 1.00 0.00 O ATOM 559 ND2 ASN A 37 3.223 -1.695 -15.014 1.00 0.00 N ATOM 0 H ASN A 37 1.256 -2.814 -10.340 1.00 0.00 H new ATOM 0 HA ASN A 37 3.270 -2.398 -11.230 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.401 -1.982 -13.099 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.999 -0.336 -13.029 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.956 -1.939 -15.681 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.308 -1.392 -15.349 1.00 0.00 H new ATOM 566 N ASN A 38 3.469 -0.225 -9.542 1.00 0.00 N ATOM 567 CA ASN A 38 4.069 0.943 -8.922 1.00 0.00 C ATOM 568 C ASN A 38 3.319 2.198 -9.375 1.00 0.00 C ATOM 569 O ASN A 38 3.668 2.802 -10.388 1.00 0.00 O ATOM 570 CB ASN A 38 5.535 1.094 -9.336 1.00 0.00 C ATOM 571 CG ASN A 38 6.382 -0.053 -8.781 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.294 -0.419 -7.621 1.00 0.00 O ATOM 573 ND2 ASN A 38 7.205 -0.598 -9.673 1.00 0.00 N ATOM 0 H ASN A 38 3.262 -0.989 -8.899 1.00 0.00 H new ATOM 0 HA ASN A 38 4.010 0.819 -7.841 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.610 1.113 -10.423 1.00 0.00 H new ATOM 0 HB3 ASN A 38 5.923 2.046 -8.973 1.00 0.00 H new ATOM 0 HD21 ASN A 38 7.812 -1.371 -9.401 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.229 -0.243 -10.629 1.00 0.00 H new ATOM 580 N ASN A 39 2.302 2.551 -8.602 1.00 0.00 N ATOM 581 CA ASN A 39 1.500 3.723 -8.911 1.00 0.00 C ATOM 582 C ASN A 39 1.485 4.659 -7.701 1.00 0.00 C ATOM 583 O ASN A 39 1.792 4.242 -6.586 1.00 0.00 O ATOM 584 CB ASN A 39 0.054 3.333 -9.225 1.00 0.00 C ATOM 585 CG ASN A 39 -0.312 3.697 -10.665 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.391 2.855 -11.545 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.532 4.995 -10.855 1.00 0.00 N ATOM 0 H ASN A 39 2.015 2.047 -7.763 1.00 0.00 H new ATOM 0 HA ASN A 39 1.939 4.212 -9.780 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.079 2.262 -9.072 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.621 3.840 -8.535 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.784 5.339 -11.781 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.449 5.646 -10.074 1.00 0.00 H new ATOM 594 N LEU A 40 1.126 5.907 -7.964 1.00 0.00 N ATOM 595 CA LEU A 40 1.067 6.906 -6.910 1.00 0.00 C ATOM 596 C LEU A 40 -0.351 6.956 -6.339 1.00 0.00 C ATOM 597 O LEU A 40 -0.599 6.464 -5.240 1.00 0.00 O ATOM 598 CB LEU A 40 1.572 8.256 -7.424 1.00 0.00 C ATOM 599 CG LEU A 40 2.330 9.118 -6.412 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.456 9.899 -7.092 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.375 10.037 -5.649 1.00 0.00 C ATOM 0 H LEU A 40 0.873 6.249 -8.891 1.00 0.00 H new ATOM 0 HA LEU A 40 1.731 6.634 -6.089 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.224 8.076 -8.279 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.718 8.826 -7.789 1.00 0.00 H new ATOM 0 HG LEU A 40 2.793 8.457 -5.680 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.979 10.503 -6.351 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.157 9.202 -7.551 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.036 10.549 -7.859 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.940 10.638 -4.937 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.863 10.694 -6.352 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.641 9.435 -5.114 1.00 0.00 H new ATOM 613 N ASP A 41 -1.245 7.555 -7.112 1.00 0.00 N ATOM 614 CA ASP A 41 -2.632 7.676 -6.697 1.00 0.00 C ATOM 615 C ASP A 41 -3.256 6.282 -6.604 1.00 0.00 C ATOM 616 O ASP A 41 -3.755 5.890 -5.550 1.00 0.00 O ATOM 617 CB ASP A 41 -3.441 8.490 -7.709 1.00 0.00 C ATOM 618 CG ASP A 41 -4.270 9.628 -7.110 1.00 0.00 C ATOM 619 OD1 ASP A 41 -4.995 9.347 -6.131 1.00 0.00 O ATOM 620 OD2 ASP A 41 -4.159 10.753 -7.644 1.00 0.00 O ATOM 0 H ASP A 41 -1.036 7.962 -8.024 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.652 8.180 -5.731 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.756 8.909 -8.446 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.110 7.815 -8.243 1.00 0.00 H new ATOM 625 N ALA A 42 -3.206 5.572 -7.721 1.00 0.00 N ATOM 626 CA ALA A 42 -3.760 4.229 -7.779 1.00 0.00 C ATOM 627 C ALA A 42 -3.424 3.487 -6.485 1.00 0.00 C ATOM 628 O ALA A 42 -4.206 2.661 -6.017 1.00 0.00 O ATOM 629 CB ALA A 42 -3.226 3.510 -9.019 1.00 0.00 C ATOM 0 H ALA A 42 -2.791 5.900 -8.593 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.846 4.265 -7.865 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.641 2.503 -9.063 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.517 4.062 -9.913 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.139 3.452 -8.966 1.00 0.00 H new ATOM 635 N CYS A 43 -2.259 3.808 -5.941 1.00 0.00 N ATOM 636 CA CYS A 43 -1.809 3.182 -4.710 1.00 0.00 C ATOM 637 C CYS A 43 -2.576 3.810 -3.544 1.00 0.00 C ATOM 638 O CYS A 43 -3.328 3.126 -2.851 1.00 0.00 O ATOM 639 CB CYS A 43 -0.295 3.309 -4.531 1.00 0.00 C ATOM 640 SG CYS A 43 0.303 2.046 -3.348 1.00 0.00 S ATOM 0 H CYS A 43 -1.613 4.494 -6.331 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.016 2.112 -4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.205 3.185 -5.492 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.046 4.306 -4.168 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.560 1.077 -3.275 1.00 0.00 H new ATOM 646 N CYS A 44 -2.359 5.105 -3.364 1.00 0.00 N ATOM 647 CA CYS A 44 -3.020 5.832 -2.294 1.00 0.00 C ATOM 648 C CYS A 44 -4.485 5.391 -2.246 1.00 0.00 C ATOM 649 O CYS A 44 -5.002 5.058 -1.181 1.00 0.00 O ATOM 650 CB CYS A 44 -2.886 7.346 -2.472 1.00 0.00 C ATOM 651 SG CYS A 44 -3.910 8.216 -1.229 1.00 0.00 S ATOM 0 H CYS A 44 -1.735 5.669 -3.941 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.540 5.600 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.842 7.642 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.198 7.631 -3.477 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.550 7.847 -0.035 1.00 0.00 H new ATOM 657 N ALA A 45 -5.111 5.403 -3.413 1.00 0.00 N ATOM 658 CA ALA A 45 -6.506 5.008 -3.518 1.00 0.00 C ATOM 659 C ALA A 45 -6.736 3.741 -2.693 1.00 0.00 C ATOM 660 O ALA A 45 -7.607 3.711 -1.825 1.00 0.00 O ATOM 661 CB ALA A 45 -6.874 4.820 -4.991 1.00 0.00 C ATOM 0 H ALA A 45 -4.678 5.680 -4.294 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.156 5.785 -3.116 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -7.920 4.524 -5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.721 5.757 -5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.244 4.045 -5.427 1.00 0.00 H new ATOM 667 N VAL A 46 -5.940 2.725 -2.993 1.00 0.00 N ATOM 668 CA VAL A 46 -6.046 1.458 -2.289 1.00 0.00 C ATOM 669 C VAL A 46 -5.507 1.623 -0.867 1.00 0.00 C ATOM 670 O VAL A 46 -6.213 1.353 0.103 1.00 0.00 O ATOM 671 CB VAL A 46 -5.327 0.361 -3.077 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.308 -0.953 -2.293 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.965 0.168 -4.454 1.00 0.00 C ATOM 0 H VAL A 46 -5.219 2.753 -3.714 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.089 1.152 -2.208 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.295 0.677 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.791 -1.716 -2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.788 -0.804 -1.346 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.331 -1.275 -2.098 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.435 -0.617 -4.994 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.010 -0.116 -4.334 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.904 1.099 -5.017 1.00 0.00 H new ATOM 683 N LEU A 47 -4.261 2.065 -0.788 1.00 0.00 N ATOM 684 CA LEU A 47 -3.619 2.269 0.500 1.00 0.00 C ATOM 685 C LEU A 47 -4.607 2.941 1.456 1.00 0.00 C ATOM 686 O LEU A 47 -4.521 2.761 2.670 1.00 0.00 O ATOM 687 CB LEU A 47 -2.308 3.039 0.330 1.00 0.00 C ATOM 688 CG LEU A 47 -1.082 2.202 -0.042 1.00 0.00 C ATOM 689 CD1 LEU A 47 0.061 3.092 -0.533 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.653 1.309 1.124 1.00 0.00 C ATOM 0 H LEU A 47 -3.678 2.288 -1.595 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.344 1.312 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.452 3.798 -0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.095 3.565 1.261 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.355 1.544 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.920 2.472 -0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.263 3.648 -1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.342 3.791 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.220 0.725 0.833 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.404 1.929 1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.469 0.636 1.386 1.00 0.00 H new ATOM 702 N SER A 48 -5.522 3.701 0.873 1.00 0.00 N ATOM 703 CA SER A 48 -6.524 4.401 1.658 1.00 0.00 C ATOM 704 C SER A 48 -7.568 3.409 2.177 1.00 0.00 C ATOM 705 O SER A 48 -7.902 3.417 3.361 1.00 0.00 O ATOM 706 CB SER A 48 -7.200 5.500 0.835 1.00 0.00 C ATOM 707 OG SER A 48 -8.504 5.805 1.321 1.00 0.00 O ATOM 0 H SER A 48 -5.590 3.847 -0.134 1.00 0.00 H new ATOM 0 HA SER A 48 -6.027 4.873 2.505 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.585 6.400 0.857 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.266 5.185 -0.206 1.00 0.00 H new ATOM 0 HG SER A 48 -8.901 6.512 0.770 1.00 0.00 H new ATOM 713 N GLN A 49 -8.054 2.580 1.265 1.00 0.00 N ATOM 714 CA GLN A 49 -9.053 1.584 1.616 1.00 0.00 C ATOM 715 C GLN A 49 -8.407 0.436 2.395 1.00 0.00 C ATOM 716 O GLN A 49 -9.073 -0.237 3.180 1.00 0.00 O ATOM 717 CB GLN A 49 -9.771 1.065 0.369 1.00 0.00 C ATOM 718 CG GLN A 49 -9.014 -0.111 -0.250 1.00 0.00 C ATOM 719 CD GLN A 49 -9.320 -0.236 -1.744 1.00 0.00 C ATOM 720 OE1 GLN A 49 -9.249 0.719 -2.500 1.00 0.00 O ATOM 721 NE2 GLN A 49 -9.665 -1.463 -2.125 1.00 0.00 N ATOM 0 H GLN A 49 -7.775 2.577 0.284 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.800 2.056 2.255 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.782 0.754 0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.864 1.868 -0.362 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.942 0.025 -0.105 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -9.290 -1.034 0.260 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.705 -2.218 -1.440 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.890 -1.649 -3.102 1.00 0.00 H new ATOM 730 N GLU A 50 -7.119 0.249 2.151 1.00 0.00 N ATOM 731 CA GLU A 50 -6.376 -0.806 2.820 1.00 0.00 C ATOM 732 C GLU A 50 -6.112 -0.427 4.278 1.00 0.00 C ATOM 733 O GLU A 50 -6.415 -1.198 5.188 1.00 0.00 O ATOM 734 CB GLU A 50 -5.068 -1.105 2.086 1.00 0.00 C ATOM 735 CG GLU A 50 -5.313 -2.001 0.870 1.00 0.00 C ATOM 736 CD GLU A 50 -5.666 -3.426 1.300 1.00 0.00 C ATOM 737 OE1 GLU A 50 -4.714 -4.208 1.511 1.00 0.00 O ATOM 738 OE2 GLU A 50 -6.880 -3.702 1.409 1.00 0.00 O ATOM 0 H GLU A 50 -6.570 0.810 1.499 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.979 -1.714 2.805 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.605 -0.171 1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.369 -1.592 2.766 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.122 -1.588 0.267 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.423 -2.017 0.241 1.00 0.00 H new ATOM 745 N SER A 51 -5.552 0.760 4.455 1.00 0.00 N ATOM 746 CA SER A 51 -5.244 1.251 5.788 1.00 0.00 C ATOM 747 C SER A 51 -6.374 0.888 6.753 1.00 0.00 C ATOM 748 O SER A 51 -6.161 0.147 7.712 1.00 0.00 O ATOM 749 CB SER A 51 -5.019 2.764 5.779 1.00 0.00 C ATOM 750 OG SER A 51 -3.635 3.099 5.739 1.00 0.00 O ATOM 0 H SER A 51 -5.303 1.397 3.698 1.00 0.00 H new ATOM 0 HA SER A 51 -4.322 0.776 6.123 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.522 3.200 4.916 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.472 3.203 6.668 1.00 0.00 H new ATOM 0 HG SER A 51 -3.534 4.074 5.733 1.00 0.00 H new ATOM 756 N THR A 52 -7.550 1.426 6.467 1.00 0.00 N ATOM 757 CA THR A 52 -8.713 1.168 7.298 1.00 0.00 C ATOM 758 C THR A 52 -8.893 -0.337 7.512 1.00 0.00 C ATOM 759 O THR A 52 -9.323 -0.768 8.580 1.00 0.00 O ATOM 760 CB THR A 52 -9.922 1.836 6.640 1.00 0.00 C ATOM 761 OG1 THR A 52 -10.082 1.132 5.411 1.00 0.00 O ATOM 762 CG2 THR A 52 -9.633 3.276 6.210 1.00 0.00 C ATOM 0 H THR A 52 -7.722 2.040 5.671 1.00 0.00 H new ATOM 0 HA THR A 52 -8.589 1.594 8.294 1.00 0.00 H new ATOM 0 HB THR A 52 -10.764 1.826 7.332 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.846 1.500 4.920 1.00 0.00 H new ATOM 0 HG21 THR A 52 -10.523 3.704 5.749 1.00 0.00 H new ATOM 0 HG22 THR A 52 -9.356 3.868 7.083 1.00 0.00 H new ATOM 0 HG23 THR A 52 -8.813 3.284 5.492 1.00 0.00 H new ATOM 770 N ARG A 53 -8.553 -1.094 6.479 1.00 0.00 N ATOM 771 CA ARG A 53 -8.671 -2.540 6.540 1.00 0.00 C ATOM 772 C ARG A 53 -7.787 -3.098 7.658 1.00 0.00 C ATOM 773 O ARG A 53 -8.154 -4.069 8.318 1.00 0.00 O ATOM 774 CB ARG A 53 -8.267 -3.183 5.212 1.00 0.00 C ATOM 775 CG ARG A 53 -9.223 -4.317 4.838 1.00 0.00 C ATOM 776 CD ARG A 53 -9.176 -5.439 5.878 1.00 0.00 C ATOM 777 NE ARG A 53 -9.618 -6.713 5.268 1.00 0.00 N ATOM 778 CZ ARG A 53 -10.898 -7.097 5.175 1.00 0.00 C ATOM 779 NH1 ARG A 53 -11.871 -6.308 5.651 1.00 0.00 N ATOM 780 NH2 ARG A 53 -11.206 -8.271 4.605 1.00 0.00 N ATOM 0 H ARG A 53 -8.196 -0.732 5.595 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.715 -2.779 6.743 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -8.266 -2.429 4.425 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.250 -3.569 5.285 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -10.239 -3.930 4.761 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -8.957 -4.713 3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.163 -5.544 6.266 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -9.817 -5.189 6.724 1.00 0.00 H new ATOM 0 HE ARG A 53 -8.903 -7.338 4.895 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.637 -5.415 6.084 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.846 -6.601 5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -10.466 -8.872 4.242 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -12.181 -8.563 4.534 1.00 0.00 H new ATOM 794 N TYR A 54 -6.640 -2.460 7.836 1.00 0.00 N ATOM 795 CA TYR A 54 -5.701 -2.880 8.862 1.00 0.00 C ATOM 796 C TYR A 54 -5.928 -2.106 10.163 1.00 0.00 C ATOM 797 O TYR A 54 -5.594 -2.589 11.243 1.00 0.00 O ATOM 798 CB TYR A 54 -4.309 -2.548 8.321 1.00 0.00 C ATOM 799 CG TYR A 54 -3.821 -3.504 7.230 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.528 -3.623 6.051 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.675 -4.247 7.426 1.00 0.00 C ATOM 802 CE1 TYR A 54 -4.070 -4.522 5.024 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.217 -5.146 6.399 1.00 0.00 C ATOM 804 CZ TYR A 54 -2.936 -5.239 5.248 1.00 0.00 C ATOM 805 OH TYR A 54 -2.503 -6.089 4.279 1.00 0.00 O ATOM 0 H TYR A 54 -6.339 -1.655 7.287 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.822 -3.941 9.082 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.318 -1.533 7.923 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.597 -2.561 9.146 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.425 -3.042 5.899 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.122 -4.154 8.349 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.614 -4.625 4.097 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.322 -5.734 6.539 1.00 0.00 H new ATOM 0 HH TYR A 54 -1.682 -6.533 4.576 1.00 0.00 H new