USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 346 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 31 SER OG : rot 180:sc= 0.0387 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 24 HIS :FLIP no HD1:sc= -3.88! C(o=-5.3!,f=-3.9!) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= -0.0606 USER MOD Set 3.1: A 10 SER OG : rot -55:sc= -1.9! USER MOD Set 3.2: A 43 THR OG1 : rot 85:sc= -2.69 USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 5 THR OG1 : rot -120:sc= -0.31 USER MOD Single : A 9 ASN : amide:sc= -3.06 K(o=-3.1,f=-8.5!) USER MOD Single : A 11 ASN : amide:sc= -0.233 K(o=-0.23,f=-2.6!) USER MOD Single : A 16 HIS : no HE2:sc= -14.3! C(o=-14!,f=-23!) USER MOD Single : A 21 TYR OH : rot 148:sc= 1.21 USER MOD Single : A 22 ASN : amide:sc= -0.123 K(o=-0.12,f=-0.9) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 25 ASN : amide:sc= -2.87 K(o=-2.9,f=-11!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00145 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 100:sc= -0.397! USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -1.45 K(o=-1.5,f=-3.5!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc=-0.00309 K(o=-0.0031,f=-3.1!) USER MOD Single : A 52 LYS NZ :NH3+ -146:sc= 0.0997 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.580 -4.273 -9.807 1.00 0.00 N ATOM 39 CA VAL A 3 -0.814 -4.561 -8.560 1.00 0.00 C ATOM 40 C VAL A 3 -1.677 -5.367 -7.586 1.00 0.00 C ATOM 41 O VAL A 3 -2.270 -4.826 -6.673 1.00 0.00 O ATOM 42 CB VAL A 3 -0.476 -3.189 -7.977 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.444 -3.360 -6.766 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.234 -2.346 -9.039 1.00 0.00 C ATOM 0 HA VAL A 3 0.082 -5.151 -8.750 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.394 -2.690 -7.668 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.685 -2.381 -6.351 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.059 -3.962 -6.009 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.363 -3.859 -7.075 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.476 -1.367 -8.625 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.152 -2.847 -9.347 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.419 -2.223 -9.903 1.00 0.00 H new ATOM 54 N GLN A 4 -1.752 -6.656 -7.772 1.00 0.00 N ATOM 55 CA GLN A 4 -2.578 -7.498 -6.858 1.00 0.00 C ATOM 56 C GLN A 4 -1.713 -8.071 -5.734 1.00 0.00 C ATOM 57 O GLN A 4 -0.605 -8.518 -5.959 1.00 0.00 O ATOM 58 CB GLN A 4 -3.116 -8.628 -7.739 1.00 0.00 C ATOM 59 CG GLN A 4 -4.126 -8.064 -8.740 1.00 0.00 C ATOM 60 CD GLN A 4 -4.440 -9.123 -9.801 1.00 0.00 C ATOM 61 OE1 GLN A 4 -4.227 -10.382 -9.531 1.00 0.00 O flip ATOM 62 NE2 GLN A 4 -4.882 -8.801 -10.884 1.00 0.00 N flip ATOM 0 H GLN A 4 -1.277 -7.164 -8.518 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.377 -6.927 -6.386 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.295 -9.111 -8.269 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.589 -9.391 -7.121 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.040 -7.769 -8.224 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.724 -7.168 -9.213 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.048 -7.817 -11.095 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.087 -9.514 -11.584 1.00 0.00 H new ATOM 71 N THR A 5 -2.208 -8.068 -4.525 1.00 0.00 N ATOM 72 CA THR A 5 -1.404 -8.624 -3.397 1.00 0.00 C ATOM 73 C THR A 5 -2.195 -9.692 -2.648 1.00 0.00 C ATOM 74 O THR A 5 -3.385 -9.852 -2.831 1.00 0.00 O ATOM 75 CB THR A 5 -1.090 -7.453 -2.458 1.00 0.00 C ATOM 76 OG1 THR A 5 -0.999 -7.940 -1.126 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.186 -6.384 -2.530 1.00 0.00 C ATOM 0 H THR A 5 -3.128 -7.707 -4.270 1.00 0.00 H new ATOM 0 HA THR A 5 -0.492 -9.091 -3.769 1.00 0.00 H new ATOM 0 HB THR A 5 -0.146 -7.002 -2.765 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.670 -7.494 -0.568 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.940 -5.564 -1.855 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.258 -6.005 -3.549 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.140 -6.821 -2.237 1.00 0.00 H new ATOM 85 N ARG A 6 -1.529 -10.422 -1.802 1.00 0.00 N ATOM 86 CA ARG A 6 -2.221 -11.489 -1.023 1.00 0.00 C ATOM 87 C ARG A 6 -1.340 -11.942 0.145 1.00 0.00 C ATOM 88 O ARG A 6 -0.513 -12.821 0.005 1.00 0.00 O ATOM 89 CB ARG A 6 -2.435 -12.632 -2.014 1.00 0.00 C ATOM 90 CG ARG A 6 -1.126 -12.919 -2.753 1.00 0.00 C ATOM 91 CD ARG A 6 -1.055 -14.407 -3.104 1.00 0.00 C ATOM 92 NE ARG A 6 -0.239 -14.465 -4.350 1.00 0.00 N ATOM 93 CZ ARG A 6 -0.733 -15.010 -5.428 1.00 0.00 C ATOM 94 NH1 ARG A 6 -1.049 -16.276 -5.434 1.00 0.00 N ATOM 95 NH2 ARG A 6 -0.910 -14.290 -6.502 1.00 0.00 N ATOM 0 H ARG A 6 -0.531 -10.327 -1.614 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.163 -11.145 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.771 -13.525 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.217 -12.368 -2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.068 -12.317 -3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.276 -12.640 -2.131 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.593 -14.981 -2.301 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.049 -14.824 -3.262 1.00 0.00 H new ATOM 0 HE ARG A 6 0.705 -14.079 -4.360 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.910 -16.840 -4.596 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.435 -16.701 -6.277 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.662 -13.301 -6.499 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.296 -14.717 -7.344 1.00 0.00 H new ATOM 109 N GLY A 7 -1.511 -11.349 1.293 1.00 0.00 N ATOM 110 CA GLY A 7 -0.685 -11.743 2.467 1.00 0.00 C ATOM 111 C GLY A 7 -0.680 -10.603 3.486 1.00 0.00 C ATOM 112 O GLY A 7 -0.623 -10.823 4.679 1.00 0.00 O ATOM 0 H GLY A 7 -2.189 -10.607 1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.086 -12.650 2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.334 -11.968 2.151 1.00 0.00 H new ATOM 116 N GLY A 8 -0.742 -9.384 3.023 1.00 0.00 N ATOM 117 CA GLY A 8 -0.746 -8.229 3.965 1.00 0.00 C ATOM 118 C GLY A 8 -1.976 -8.316 4.869 1.00 0.00 C ATOM 119 O GLY A 8 -2.100 -9.209 5.684 1.00 0.00 O ATOM 0 H GLY A 8 -0.790 -9.138 2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.163 -8.233 4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.755 -7.292 3.409 1.00 0.00 H new ATOM 123 N ASN A 9 -2.888 -7.395 4.731 1.00 0.00 N ATOM 124 CA ASN A 9 -4.112 -7.422 5.581 1.00 0.00 C ATOM 125 C ASN A 9 -5.363 -7.525 4.704 1.00 0.00 C ATOM 126 O ASN A 9 -6.476 -7.518 5.192 1.00 0.00 O ATOM 127 CB ASN A 9 -4.096 -6.096 6.342 1.00 0.00 C ATOM 128 CG ASN A 9 -2.902 -6.073 7.300 1.00 0.00 C ATOM 129 OD1 ASN A 9 -2.080 -6.968 7.286 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.772 -5.079 8.135 1.00 0.00 N ATOM 0 H ASN A 9 -2.839 -6.623 4.066 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.127 -8.278 6.256 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.030 -5.263 5.642 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.025 -5.972 6.898 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.980 -5.052 8.777 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.463 -4.328 8.146 1.00 0.00 H new ATOM 137 N SER A 10 -5.191 -7.624 3.415 1.00 0.00 N ATOM 138 CA SER A 10 -6.375 -7.730 2.513 1.00 0.00 C ATOM 139 C SER A 10 -6.757 -9.199 2.316 1.00 0.00 C ATOM 140 O SER A 10 -7.769 -9.517 1.723 1.00 0.00 O ATOM 141 CB SER A 10 -5.928 -7.102 1.193 1.00 0.00 C ATOM 142 OG SER A 10 -6.806 -6.037 0.858 1.00 0.00 O ATOM 0 H SER A 10 -4.285 -7.636 2.947 1.00 0.00 H new ATOM 0 HA SER A 10 -7.253 -7.228 2.920 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.906 -6.732 1.281 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.929 -7.852 0.402 1.00 0.00 H new ATOM 0 HG SER A 10 -7.729 -6.367 0.841 1.00 0.00 H new ATOM 148 N ASN A 11 -5.957 -10.095 2.823 1.00 0.00 N ATOM 149 CA ASN A 11 -6.264 -11.548 2.686 1.00 0.00 C ATOM 150 C ASN A 11 -6.532 -11.919 1.223 1.00 0.00 C ATOM 151 O ASN A 11 -7.138 -12.932 0.935 1.00 0.00 O ATOM 152 CB ASN A 11 -7.519 -11.767 3.529 1.00 0.00 C ATOM 153 CG ASN A 11 -7.359 -13.042 4.358 1.00 0.00 C ATOM 154 OD1 ASN A 11 -6.467 -13.830 4.117 1.00 0.00 O ATOM 155 ND2 ASN A 11 -8.193 -13.280 5.334 1.00 0.00 N ATOM 0 H ASN A 11 -5.098 -9.883 3.330 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.430 -12.169 3.014 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.683 -10.912 4.185 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.394 -11.847 2.884 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.095 -14.127 5.893 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.942 -12.619 5.537 1.00 0.00 H new ATOM 162 N GLY A 12 -6.085 -11.118 0.294 1.00 0.00 N ATOM 163 CA GLY A 12 -6.322 -11.448 -1.139 1.00 0.00 C ATOM 164 C GLY A 12 -7.112 -10.322 -1.805 1.00 0.00 C ATOM 165 O GLY A 12 -8.301 -10.432 -2.029 1.00 0.00 O ATOM 0 H GLY A 12 -5.569 -10.255 0.464 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.370 -11.590 -1.651 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.870 -12.387 -1.220 1.00 0.00 H new ATOM 169 N ALA A 13 -6.462 -9.238 -2.127 1.00 0.00 N ATOM 170 CA ALA A 13 -7.178 -8.107 -2.782 1.00 0.00 C ATOM 171 C ALA A 13 -6.189 -7.232 -3.555 1.00 0.00 C ATOM 172 O ALA A 13 -5.009 -7.209 -3.266 1.00 0.00 O ATOM 173 CB ALA A 13 -7.806 -7.318 -1.634 1.00 0.00 C ATOM 0 H ALA A 13 -5.466 -9.086 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.925 -8.451 -3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.353 -6.465 -2.035 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.491 -7.962 -1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.022 -6.964 -0.965 1.00 0.00 H new ATOM 179 N LEU A 14 -6.657 -6.511 -4.537 1.00 0.00 N ATOM 180 CA LEU A 14 -5.738 -5.640 -5.323 1.00 0.00 C ATOM 181 C LEU A 14 -5.487 -4.326 -4.581 1.00 0.00 C ATOM 182 O LEU A 14 -6.396 -3.720 -4.048 1.00 0.00 O ATOM 183 CB LEU A 14 -6.468 -5.379 -6.640 1.00 0.00 C ATOM 184 CG LEU A 14 -5.444 -5.239 -7.768 1.00 0.00 C ATOM 185 CD1 LEU A 14 -6.138 -5.448 -9.115 1.00 0.00 C ATOM 186 CD2 LEU A 14 -4.826 -3.841 -7.724 1.00 0.00 C ATOM 0 H LEU A 14 -7.634 -6.487 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.765 -6.106 -5.481 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.155 -6.197 -6.857 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.067 -4.472 -6.563 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.661 -5.987 -7.643 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.409 -5.348 -9.919 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.579 -6.444 -9.146 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.921 -4.700 -9.241 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.096 -3.740 -8.527 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.609 -3.093 -7.849 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.332 -3.692 -6.764 1.00 0.00 H new ATOM 198 N CYS A 15 -4.262 -3.878 -4.543 1.00 0.00 N ATOM 199 CA CYS A 15 -3.960 -2.603 -3.833 1.00 0.00 C ATOM 200 C CYS A 15 -4.661 -1.434 -4.535 1.00 0.00 C ATOM 201 O CYS A 15 -5.184 -1.577 -5.623 1.00 0.00 O ATOM 202 CB CYS A 15 -2.441 -2.449 -3.911 1.00 0.00 C ATOM 203 SG CYS A 15 -1.779 -2.221 -2.242 1.00 0.00 S ATOM 0 H CYS A 15 -3.459 -4.338 -4.972 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.310 -2.611 -2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.997 -3.331 -4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.182 -1.596 -4.538 1.00 0.00 H new ATOM 208 N HIS A 16 -4.682 -0.283 -3.921 1.00 0.00 N ATOM 209 CA HIS A 16 -5.357 0.884 -4.557 1.00 0.00 C ATOM 210 C HIS A 16 -4.613 2.188 -4.231 1.00 0.00 C ATOM 211 O HIS A 16 -3.928 2.296 -3.233 1.00 0.00 O ATOM 212 CB HIS A 16 -6.788 0.864 -3.981 1.00 0.00 C ATOM 213 CG HIS A 16 -7.101 2.135 -3.229 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.131 3.374 -3.850 1.00 0.00 N ATOM 215 CD2 HIS A 16 -7.392 2.369 -1.908 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.429 4.291 -2.910 1.00 0.00 C ATOM 217 NE2 HIS A 16 -7.599 3.731 -1.709 1.00 0.00 N ATOM 0 H HIS A 16 -4.263 -0.100 -3.009 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.367 0.827 -5.645 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.505 0.734 -4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.901 0.009 -3.315 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -6.959 3.558 -4.838 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.451 1.612 -1.140 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.520 5.350 -3.103 1.00 0.00 H new ATOM 225 N PHE A 17 -4.754 3.175 -5.074 1.00 0.00 N ATOM 226 CA PHE A 17 -4.071 4.479 -4.832 1.00 0.00 C ATOM 227 C PHE A 17 -4.918 5.623 -5.406 1.00 0.00 C ATOM 228 O PHE A 17 -5.725 5.406 -6.287 1.00 0.00 O ATOM 229 CB PHE A 17 -2.742 4.388 -5.587 1.00 0.00 C ATOM 230 CG PHE A 17 -2.078 3.059 -5.313 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.478 1.917 -6.018 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.057 2.971 -4.361 1.00 0.00 C ATOM 233 CE1 PHE A 17 -1.858 0.687 -5.768 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.437 1.741 -4.111 1.00 0.00 C ATOM 235 CZ PHE A 17 -0.838 0.600 -4.814 1.00 0.00 C ATOM 0 H PHE A 17 -5.316 3.134 -5.924 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.925 4.673 -3.769 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.914 4.503 -6.657 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.085 5.202 -5.281 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.265 1.985 -6.755 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.747 3.852 -3.819 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.167 -0.194 -6.311 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.351 1.673 -3.375 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.360 -0.349 -4.620 1.00 0.00 H new ATOM 245 N PRO A 18 -4.694 6.814 -4.908 1.00 0.00 N ATOM 246 CA PRO A 18 -3.700 7.049 -3.830 1.00 0.00 C ATOM 247 C PRO A 18 -4.230 6.519 -2.492 1.00 0.00 C ATOM 248 O PRO A 18 -5.422 6.387 -2.299 1.00 0.00 O ATOM 249 CB PRO A 18 -3.608 8.578 -3.797 1.00 0.00 C ATOM 250 CG PRO A 18 -4.576 9.153 -4.852 1.00 0.00 C ATOM 251 CD PRO A 18 -5.412 8.001 -5.423 1.00 0.00 C ATOM 0 HA PRO A 18 -2.744 6.554 -3.998 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -3.864 8.951 -2.805 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.588 8.900 -4.005 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.224 9.905 -4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.019 9.648 -5.648 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.445 8.035 -5.076 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.441 8.019 -6.512 1.00 0.00 H new ATOM 259 N PHE A 19 -3.360 6.224 -1.563 1.00 0.00 N ATOM 260 CA PHE A 19 -3.839 5.716 -0.244 1.00 0.00 C ATOM 261 C PHE A 19 -3.170 6.479 0.907 1.00 0.00 C ATOM 262 O PHE A 19 -1.964 6.476 1.053 1.00 0.00 O ATOM 263 CB PHE A 19 -3.474 4.226 -0.223 1.00 0.00 C ATOM 264 CG PHE A 19 -2.042 4.028 0.225 1.00 0.00 C ATOM 265 CD1 PHE A 19 -0.989 4.442 -0.593 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.773 3.415 1.452 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.336 4.244 -0.188 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.450 3.216 1.860 1.00 0.00 C ATOM 269 CZ PHE A 19 0.606 3.630 1.040 1.00 0.00 C ATOM 0 H PHE A 19 -2.348 6.311 -1.658 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.912 5.860 -0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.147 3.692 0.448 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.611 3.800 -1.217 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.197 4.916 -1.541 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.587 3.095 2.085 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.149 4.565 -0.822 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.243 2.743 2.808 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.628 3.476 1.355 1.00 0.00 H new ATOM 279 N LEU A 20 -3.954 7.138 1.717 1.00 0.00 N ATOM 280 CA LEU A 20 -3.387 7.915 2.860 1.00 0.00 C ATOM 281 C LEU A 20 -2.677 6.989 3.848 1.00 0.00 C ATOM 282 O LEU A 20 -3.297 6.189 4.514 1.00 0.00 O ATOM 283 CB LEU A 20 -4.598 8.564 3.529 1.00 0.00 C ATOM 284 CG LEU A 20 -4.127 9.612 4.539 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.127 10.555 3.867 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.333 10.412 5.036 1.00 0.00 C ATOM 0 H LEU A 20 -4.970 7.172 1.636 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.650 8.646 2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.235 9.030 2.777 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.199 7.805 4.031 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.645 9.118 5.383 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.791 11.302 4.586 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.270 9.983 3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.606 11.053 3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.002 11.160 5.756 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.813 10.908 4.193 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.044 9.739 5.514 1.00 0.00 H new ATOM 298 N TYR A 21 -1.382 7.103 3.956 1.00 0.00 N ATOM 299 CA TYR A 21 -0.636 6.238 4.912 1.00 0.00 C ATOM 300 C TYR A 21 -0.006 7.100 6.009 1.00 0.00 C ATOM 301 O TYR A 21 0.885 7.887 5.753 1.00 0.00 O ATOM 302 CB TYR A 21 0.452 5.567 4.078 1.00 0.00 C ATOM 303 CG TYR A 21 1.419 4.866 5.004 1.00 0.00 C ATOM 304 CD1 TYR A 21 0.947 4.264 6.176 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.784 4.824 4.694 1.00 0.00 C ATOM 306 CE1 TYR A 21 1.840 3.616 7.038 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.676 4.177 5.558 1.00 0.00 C ATOM 308 CZ TYR A 21 3.205 3.573 6.730 1.00 0.00 C ATOM 309 OH TYR A 21 4.086 2.934 7.580 1.00 0.00 O ATOM 0 H TYR A 21 -0.809 7.757 3.424 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.282 5.509 5.401 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.008 4.852 3.385 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.977 6.309 3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.106 4.299 6.415 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.148 5.290 3.790 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.476 3.149 7.941 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.729 4.144 5.320 1.00 0.00 H new ATOM 0 HH TYR A 21 4.819 2.545 7.059 1.00 0.00 H new ATOM 319 N ASN A 22 -0.461 6.972 7.224 1.00 0.00 N ATOM 320 CA ASN A 22 0.118 7.802 8.317 1.00 0.00 C ATOM 321 C ASN A 22 -0.046 9.279 7.966 1.00 0.00 C ATOM 322 O ASN A 22 0.837 10.086 8.182 1.00 0.00 O ATOM 323 CB ASN A 22 1.600 7.421 8.365 1.00 0.00 C ATOM 324 CG ASN A 22 1.885 6.636 9.646 1.00 0.00 C ATOM 325 OD1 ASN A 22 1.026 5.940 10.150 1.00 0.00 O ATOM 326 ND2 ASN A 22 3.066 6.716 10.197 1.00 0.00 N ATOM 0 H ASN A 22 -1.204 6.333 7.507 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.369 7.636 9.278 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.860 6.821 7.493 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.218 8.318 8.331 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.267 6.194 11.050 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.787 7.300 9.774 1.00 0.00 H new ATOM 333 N ASN A 23 -1.172 9.632 7.409 1.00 0.00 N ATOM 334 CA ASN A 23 -1.406 11.050 7.022 1.00 0.00 C ATOM 335 C ASN A 23 -0.508 11.419 5.838 1.00 0.00 C ATOM 336 O ASN A 23 -0.084 12.548 5.693 1.00 0.00 O ATOM 337 CB ASN A 23 -1.044 11.877 8.257 1.00 0.00 C ATOM 338 CG ASN A 23 -2.143 12.910 8.517 1.00 0.00 C ATOM 339 OD1 ASN A 23 -3.298 12.562 8.661 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.830 14.176 8.583 1.00 0.00 N ATOM 0 H ASN A 23 -1.943 8.996 7.205 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.436 11.230 6.713 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.929 11.226 9.124 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.088 12.377 8.106 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.555 14.872 8.755 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.860 14.469 8.462 1.00 0.00 H new ATOM 347 N HIS A 24 -0.218 10.468 4.989 1.00 0.00 N ATOM 348 CA HIS A 24 0.652 10.754 3.810 1.00 0.00 C ATOM 349 C HIS A 24 0.058 10.109 2.556 1.00 0.00 C ATOM 350 O HIS A 24 0.407 9.004 2.189 1.00 0.00 O ATOM 351 CB HIS A 24 2.003 10.123 4.153 1.00 0.00 C ATOM 352 CG HIS A 24 3.109 10.939 3.543 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.361 11.317 2.247 1.00 0.00 N flip ATOM 354 CD2 HIS A 24 4.138 11.475 4.301 1.00 0.00 C flip ATOM 355 CE1 HIS A 24 4.528 12.076 2.200 1.00 0.00 C flip ATOM 356 NE2 HIS A 24 4.954 12.140 3.464 1.00 0.00 N flip ATOM 0 H HIS A 24 -0.546 9.505 5.061 1.00 0.00 H new ATOM 0 HA HIS A 24 0.744 11.821 3.608 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.128 10.073 5.235 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.043 9.100 3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.262 11.377 5.369 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.989 12.518 1.329 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.796 12.634 3.759 1.00 0.00 H new ATOM 364 N ASN A 25 -0.843 10.787 1.899 1.00 0.00 N ATOM 365 CA ASN A 25 -1.465 10.210 0.673 1.00 0.00 C ATOM 366 C ASN A 25 -0.394 9.808 -0.343 1.00 0.00 C ATOM 367 O ASN A 25 0.081 10.617 -1.114 1.00 0.00 O ATOM 368 CB ASN A 25 -2.346 11.326 0.111 1.00 0.00 C ATOM 369 CG ASN A 25 -3.801 11.084 0.521 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.151 10.023 0.999 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.650 12.063 0.333 1.00 0.00 N ATOM 0 H ASN A 25 -1.176 11.716 2.158 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.036 9.308 0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.008 12.293 0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.264 11.357 -0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.630 11.944 0.590 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.331 12.944 -0.070 1.00 0.00 H new ATOM 377 N TYR A 26 -0.018 8.559 -0.354 1.00 0.00 N ATOM 378 CA TYR A 26 1.013 8.096 -1.327 1.00 0.00 C ATOM 379 C TYR A 26 0.326 7.517 -2.566 1.00 0.00 C ATOM 380 O TYR A 26 -0.420 6.565 -2.480 1.00 0.00 O ATOM 381 CB TYR A 26 1.794 7.007 -0.590 1.00 0.00 C ATOM 382 CG TYR A 26 2.868 7.639 0.261 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.977 8.242 -0.343 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.757 7.620 1.657 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.975 8.826 0.447 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.754 8.204 2.448 1.00 0.00 C ATOM 387 CZ TYR A 26 4.863 8.807 1.843 1.00 0.00 C ATOM 388 OH TYR A 26 5.846 9.382 2.622 1.00 0.00 O ATOM 0 H TYR A 26 -0.380 7.838 0.269 1.00 0.00 H new ATOM 0 HA TYR A 26 1.664 8.903 -1.663 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.119 6.422 0.035 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.242 6.319 -1.307 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.063 8.257 -1.419 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.902 7.154 2.124 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.831 9.291 -0.020 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.667 8.189 3.524 1.00 0.00 H new ATOM 0 HH TYR A 26 5.613 9.282 3.569 1.00 0.00 H new ATOM 398 N THR A 27 0.556 8.084 -3.715 1.00 0.00 N ATOM 399 CA THR A 27 -0.104 7.551 -4.940 1.00 0.00 C ATOM 400 C THR A 27 0.694 6.373 -5.509 1.00 0.00 C ATOM 401 O THR A 27 0.340 5.803 -6.521 1.00 0.00 O ATOM 402 CB THR A 27 -0.117 8.718 -5.929 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.333 9.931 -5.222 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.236 8.514 -6.950 1.00 0.00 C ATOM 0 H THR A 27 1.167 8.887 -3.860 1.00 0.00 H new ATOM 0 HA THR A 27 -1.108 7.181 -4.734 1.00 0.00 H new ATOM 0 HB THR A 27 0.840 8.764 -6.449 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.340 10.681 -5.853 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.243 9.347 -7.653 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.069 7.583 -7.492 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.195 8.467 -6.434 1.00 0.00 H new ATOM 412 N ASP A 28 1.764 6.001 -4.862 1.00 0.00 N ATOM 413 CA ASP A 28 2.578 4.857 -5.365 1.00 0.00 C ATOM 414 C ASP A 28 2.997 3.960 -4.197 1.00 0.00 C ATOM 415 O ASP A 28 2.641 4.200 -3.061 1.00 0.00 O ATOM 416 CB ASP A 28 3.803 5.495 -6.020 1.00 0.00 C ATOM 417 CG ASP A 28 4.266 4.624 -7.189 1.00 0.00 C ATOM 418 OD1 ASP A 28 3.424 3.977 -7.791 1.00 0.00 O ATOM 419 OD2 ASP A 28 5.455 4.618 -7.463 1.00 0.00 O ATOM 0 H ASP A 28 2.110 6.438 -4.008 1.00 0.00 H new ATOM 0 HA ASP A 28 2.025 4.232 -6.066 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.560 6.497 -6.373 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.606 5.600 -5.290 1.00 0.00 H new ATOM 424 N CYS A 29 3.748 2.927 -4.465 1.00 0.00 N ATOM 425 CA CYS A 29 4.182 2.021 -3.362 1.00 0.00 C ATOM 426 C CYS A 29 5.341 2.654 -2.593 1.00 0.00 C ATOM 427 O CYS A 29 6.128 3.402 -3.139 1.00 0.00 O ATOM 428 CB CYS A 29 4.644 0.725 -4.038 1.00 0.00 C ATOM 429 SG CYS A 29 3.506 0.285 -5.377 1.00 0.00 S ATOM 0 H CYS A 29 4.079 2.671 -5.395 1.00 0.00 H new ATOM 0 HA CYS A 29 3.376 1.836 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.652 0.851 -4.433 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.687 -0.082 -3.306 1.00 0.00 H new ATOM 434 N THR A 30 5.456 2.357 -1.331 1.00 0.00 N ATOM 435 CA THR A 30 6.568 2.936 -0.531 1.00 0.00 C ATOM 436 C THR A 30 7.256 1.839 0.285 1.00 0.00 C ATOM 437 O THR A 30 6.618 0.943 0.799 1.00 0.00 O ATOM 438 CB THR A 30 5.899 3.955 0.391 1.00 0.00 C ATOM 439 OG1 THR A 30 6.856 4.457 1.314 1.00 0.00 O ATOM 440 CG2 THR A 30 4.756 3.279 1.151 1.00 0.00 C ATOM 0 H THR A 30 4.828 1.738 -0.818 1.00 0.00 H new ATOM 0 HA THR A 30 7.335 3.394 -1.155 1.00 0.00 H new ATOM 0 HB THR A 30 5.502 4.779 -0.201 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.429 5.112 1.905 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.278 4.004 1.809 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.024 2.895 0.441 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.151 2.455 1.745 1.00 0.00 H new ATOM 448 N SER A 31 8.554 1.901 0.399 1.00 0.00 N ATOM 449 CA SER A 31 9.284 0.862 1.178 1.00 0.00 C ATOM 450 C SER A 31 9.630 1.402 2.569 1.00 0.00 C ATOM 451 O SER A 31 10.609 1.009 3.173 1.00 0.00 O ATOM 452 CB SER A 31 10.558 0.590 0.376 1.00 0.00 C ATOM 453 OG SER A 31 11.221 1.817 0.111 1.00 0.00 O ATOM 0 H SER A 31 9.141 2.626 -0.014 1.00 0.00 H new ATOM 0 HA SER A 31 8.694 -0.043 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.215 -0.078 0.933 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.311 0.088 -0.560 1.00 0.00 H new ATOM 0 HG SER A 31 12.038 1.643 -0.401 1.00 0.00 H new ATOM 459 N GLU A 32 8.838 2.308 3.077 1.00 0.00 N ATOM 460 CA GLU A 32 9.122 2.884 4.424 1.00 0.00 C ATOM 461 C GLU A 32 8.988 1.810 5.505 1.00 0.00 C ATOM 462 O GLU A 32 9.341 2.017 6.649 1.00 0.00 O ATOM 463 CB GLU A 32 8.069 3.975 4.618 1.00 0.00 C ATOM 464 CG GLU A 32 8.159 4.522 6.044 1.00 0.00 C ATOM 465 CD GLU A 32 7.136 3.809 6.930 1.00 0.00 C ATOM 466 OE1 GLU A 32 6.445 2.939 6.424 1.00 0.00 O ATOM 467 OE2 GLU A 32 7.060 4.146 8.101 1.00 0.00 O ATOM 0 H GLU A 32 8.005 2.675 2.617 1.00 0.00 H new ATOM 0 HA GLU A 32 10.136 3.277 4.496 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.225 4.778 3.898 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.073 3.571 4.434 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.164 4.374 6.439 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.971 5.596 6.045 1.00 0.00 H new ATOM 474 N GLY A 33 8.485 0.666 5.149 1.00 0.00 N ATOM 475 CA GLY A 33 8.329 -0.426 6.151 1.00 0.00 C ATOM 476 C GLY A 33 9.137 -1.646 5.704 1.00 0.00 C ATOM 477 O GLY A 33 9.126 -2.679 6.344 1.00 0.00 O ATOM 0 H GLY A 33 8.173 0.436 4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.671 -0.088 7.129 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.277 -0.691 6.255 1.00 0.00 H new ATOM 555 N MET A 38 11.884 -4.644 -2.158 1.00 0.00 N ATOM 556 CA MET A 38 10.551 -4.419 -2.792 1.00 0.00 C ATOM 557 C MET A 38 9.803 -3.276 -2.095 1.00 0.00 C ATOM 558 O MET A 38 10.349 -2.573 -1.268 1.00 0.00 O ATOM 559 CB MET A 38 9.799 -5.738 -2.614 1.00 0.00 C ATOM 560 CG MET A 38 10.675 -6.896 -3.101 1.00 0.00 C ATOM 561 SD MET A 38 9.645 -8.356 -3.386 1.00 0.00 S ATOM 562 CE MET A 38 9.269 -8.033 -5.127 1.00 0.00 C ATOM 0 HA MET A 38 10.643 -4.136 -3.841 1.00 0.00 H new ATOM 0 HB2 MET A 38 9.538 -5.881 -1.565 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.864 -5.714 -3.174 1.00 0.00 H new ATOM 0 HG2 MET A 38 11.189 -6.615 -4.021 1.00 0.00 H new ATOM 0 HG3 MET A 38 11.444 -7.120 -2.362 1.00 0.00 H new ATOM 0 HE1 MET A 38 8.631 -8.827 -5.515 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.753 -7.077 -5.217 1.00 0.00 H new ATOM 0 HE3 MET A 38 10.196 -8.000 -5.699 1.00 0.00 H new ATOM 572 N LYS A 39 8.555 -3.088 -2.433 1.00 0.00 N ATOM 573 CA LYS A 39 7.758 -1.994 -1.805 1.00 0.00 C ATOM 574 C LYS A 39 6.318 -2.462 -1.568 1.00 0.00 C ATOM 575 O LYS A 39 5.835 -3.366 -2.221 1.00 0.00 O ATOM 576 CB LYS A 39 7.789 -0.857 -2.827 1.00 0.00 C ATOM 577 CG LYS A 39 7.775 0.481 -2.097 1.00 0.00 C ATOM 578 CD LYS A 39 8.310 1.572 -3.027 1.00 0.00 C ATOM 579 CE LYS A 39 9.821 1.400 -3.194 1.00 0.00 C ATOM 580 NZ LYS A 39 10.356 2.789 -3.273 1.00 0.00 N ATOM 0 H LYS A 39 8.051 -3.648 -3.121 1.00 0.00 H new ATOM 0 HA LYS A 39 8.157 -1.689 -0.838 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.681 -0.936 -3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.930 -0.929 -3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.761 0.724 -1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.386 0.423 -1.197 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.817 1.513 -3.997 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.088 2.557 -2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.253 0.857 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.057 0.833 -4.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.389 2.757 -3.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.932 3.279 -4.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.121 3.302 -2.399 1.00 0.00 H new ATOM 594 N TRP A 40 5.625 -1.854 -0.642 1.00 0.00 N ATOM 595 CA TRP A 40 4.214 -2.270 -0.373 1.00 0.00 C ATOM 596 C TRP A 40 3.267 -1.100 -0.638 1.00 0.00 C ATOM 597 O TRP A 40 3.683 -0.018 -1.001 1.00 0.00 O ATOM 598 CB TRP A 40 4.176 -2.649 1.109 1.00 0.00 C ATOM 599 CG TRP A 40 4.498 -1.443 1.932 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.748 -1.006 2.201 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.588 -0.512 2.593 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.668 0.135 2.973 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.361 0.479 3.242 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.185 -0.426 2.691 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.770 1.516 3.958 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.587 0.619 3.415 1.00 0.00 C ATOM 607 CH2 TRP A 40 2.378 1.590 4.046 1.00 0.00 C ATOM 0 H TRP A 40 5.972 -1.090 -0.062 1.00 0.00 H new ATOM 0 HA TRP A 40 3.903 -3.097 -1.012 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.191 -3.032 1.374 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.893 -3.445 1.312 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.662 -1.474 1.866 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.478 0.660 3.304 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.566 -1.167 2.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.385 2.260 4.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.511 0.675 3.486 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.912 2.393 4.598 1.00 0.00 H new ATOM 618 N CYS A 41 1.994 -1.306 -0.451 1.00 0.00 N ATOM 619 CA CYS A 41 1.017 -0.198 -0.683 1.00 0.00 C ATOM 620 C CYS A 41 -0.187 -0.338 0.257 1.00 0.00 C ATOM 621 O CYS A 41 -0.176 -1.122 1.179 1.00 0.00 O ATOM 622 CB CYS A 41 0.585 -0.339 -2.145 1.00 0.00 C ATOM 623 SG CYS A 41 0.216 -2.073 -2.512 1.00 0.00 S ATOM 0 H CYS A 41 1.585 -2.190 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 41 1.455 0.780 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.294 0.277 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.375 0.021 -2.804 1.00 0.00 H new ATOM 628 N GLY A 42 -1.225 0.423 0.045 1.00 0.00 N ATOM 629 CA GLY A 42 -2.407 0.318 0.950 1.00 0.00 C ATOM 630 C GLY A 42 -3.616 -0.204 0.178 1.00 0.00 C ATOM 631 O GLY A 42 -3.829 0.132 -0.970 1.00 0.00 O ATOM 0 H GLY A 42 -1.307 1.107 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.180 -0.350 1.781 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.634 1.294 1.379 1.00 0.00 H new ATOM 635 N THR A 43 -4.412 -1.024 0.806 1.00 0.00 N ATOM 636 CA THR A 43 -5.613 -1.572 0.113 1.00 0.00 C ATOM 637 C THR A 43 -6.848 -0.713 0.407 1.00 0.00 C ATOM 638 O THR A 43 -7.951 -1.051 0.026 1.00 0.00 O ATOM 639 CB THR A 43 -5.793 -2.978 0.689 1.00 0.00 C ATOM 640 OG1 THR A 43 -6.216 -2.882 2.042 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.466 -3.733 0.619 1.00 0.00 C ATOM 0 H THR A 43 -4.284 -1.338 1.768 1.00 0.00 H new ATOM 0 HA THR A 43 -5.489 -1.581 -0.970 1.00 0.00 H new ATOM 0 HB THR A 43 -6.544 -3.516 0.110 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.190 -2.778 2.074 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.595 -4.734 1.030 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.143 -3.805 -0.419 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.712 -3.198 1.197 1.00 0.00 H new ATOM 649 N THR A 44 -6.684 0.395 1.084 1.00 0.00 N ATOM 650 CA THR A 44 -7.868 1.253 1.390 1.00 0.00 C ATOM 651 C THR A 44 -7.613 2.704 0.985 1.00 0.00 C ATOM 652 O THR A 44 -6.582 3.045 0.440 1.00 0.00 O ATOM 653 CB THR A 44 -8.061 1.154 2.904 1.00 0.00 C ATOM 654 OG1 THR A 44 -8.944 2.173 3.347 1.00 0.00 O ATOM 655 CG2 THR A 44 -6.713 1.315 3.604 1.00 0.00 C ATOM 0 H THR A 44 -5.791 0.740 1.435 1.00 0.00 H new ATOM 0 HA THR A 44 -8.750 0.924 0.840 1.00 0.00 H new ATOM 0 HB THR A 44 -8.485 0.179 3.145 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.841 1.798 3.472 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.852 1.244 4.683 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.035 0.528 3.273 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.288 2.288 3.356 1.00 0.00 H new ATOM 663 N GLN A 45 -8.559 3.555 1.256 1.00 0.00 N ATOM 664 CA GLN A 45 -8.405 4.997 0.903 1.00 0.00 C ATOM 665 C GLN A 45 -8.023 5.807 2.147 1.00 0.00 C ATOM 666 O GLN A 45 -7.833 7.005 2.086 1.00 0.00 O ATOM 667 CB GLN A 45 -9.781 5.426 0.388 1.00 0.00 C ATOM 668 CG GLN A 45 -9.646 6.003 -1.023 1.00 0.00 C ATOM 669 CD GLN A 45 -11.037 6.299 -1.586 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.499 7.422 -1.541 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.732 5.331 -2.120 1.00 0.00 N ATOM 0 H GLN A 45 -9.440 3.315 1.710 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.622 5.161 0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.459 4.573 0.379 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.214 6.170 1.056 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.050 6.915 -0.999 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.123 5.297 -1.668 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.346 4.388 -2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.661 5.518 -2.498 1.00 0.00 H new ATOM 680 N ASN A 46 -7.910 5.159 3.275 1.00 0.00 N ATOM 681 CA ASN A 46 -7.540 5.885 4.525 1.00 0.00 C ATOM 682 C ASN A 46 -6.820 4.933 5.485 1.00 0.00 C ATOM 683 O ASN A 46 -7.404 4.411 6.412 1.00 0.00 O ATOM 684 CB ASN A 46 -8.866 6.353 5.124 1.00 0.00 C ATOM 685 CG ASN A 46 -8.623 7.589 5.992 1.00 0.00 C ATOM 686 OD1 ASN A 46 -7.499 7.879 6.354 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.634 8.334 6.345 1.00 0.00 N ATOM 0 H ASN A 46 -8.058 4.156 3.385 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.867 6.721 4.336 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.574 6.587 4.329 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.309 5.556 5.722 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.481 9.159 6.924 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.577 8.091 6.042 1.00 0.00 H new ATOM 694 N TYR A 47 -5.558 4.702 5.259 1.00 0.00 N ATOM 695 CA TYR A 47 -4.790 3.778 6.144 1.00 0.00 C ATOM 696 C TYR A 47 -4.929 4.188 7.615 1.00 0.00 C ATOM 697 O TYR A 47 -5.064 3.357 8.489 1.00 0.00 O ATOM 698 CB TYR A 47 -3.341 3.922 5.683 1.00 0.00 C ATOM 699 CG TYR A 47 -2.539 2.733 6.150 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.490 2.412 7.510 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.851 1.949 5.218 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.751 1.307 7.941 1.00 0.00 C ATOM 703 CE2 TYR A 47 -1.110 0.842 5.648 1.00 0.00 C ATOM 704 CZ TYR A 47 -1.061 0.519 7.010 1.00 0.00 C ATOM 705 OH TYR A 47 -0.332 -0.573 7.436 1.00 0.00 O ATOM 0 H TYR A 47 -5.021 5.114 4.496 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.149 2.751 6.077 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.301 3.996 4.596 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.912 4.841 6.081 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.023 3.018 8.227 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.891 2.198 4.168 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.712 1.060 8.992 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.576 0.237 4.930 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.742 -0.945 8.244 1.00 0.00 H new ATOM 715 N ASP A 48 -4.885 5.454 7.901 1.00 0.00 N ATOM 716 CA ASP A 48 -5.004 5.888 9.321 1.00 0.00 C ATOM 717 C ASP A 48 -6.395 5.550 9.868 1.00 0.00 C ATOM 718 O ASP A 48 -6.573 5.346 11.053 1.00 0.00 O ATOM 719 CB ASP A 48 -4.790 7.401 9.291 1.00 0.00 C ATOM 720 CG ASP A 48 -3.413 7.731 9.870 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.446 7.138 9.420 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.347 8.570 10.753 1.00 0.00 O ATOM 0 H ASP A 48 -4.773 6.205 7.221 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.283 5.387 9.967 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.864 7.770 8.268 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.568 7.901 9.867 1.00 0.00 H new ATOM 727 N ALA A 49 -7.383 5.496 9.017 1.00 0.00 N ATOM 728 CA ALA A 49 -8.762 5.179 9.493 1.00 0.00 C ATOM 729 C ALA A 49 -9.162 3.751 9.100 1.00 0.00 C ATOM 730 O ALA A 49 -10.266 3.317 9.361 1.00 0.00 O ATOM 731 CB ALA A 49 -9.664 6.196 8.795 1.00 0.00 C ATOM 0 H ALA A 49 -7.296 5.657 8.014 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.839 5.235 10.579 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.699 6.029 9.093 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.362 7.204 9.078 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.575 6.080 7.715 1.00 0.00 H new ATOM 737 N ASP A 50 -8.281 3.017 8.476 1.00 0.00 N ATOM 738 CA ASP A 50 -8.631 1.622 8.076 1.00 0.00 C ATOM 739 C ASP A 50 -7.522 0.650 8.490 1.00 0.00 C ATOM 740 O ASP A 50 -7.777 -0.377 9.086 1.00 0.00 O ATOM 741 CB ASP A 50 -8.769 1.666 6.553 1.00 0.00 C ATOM 742 CG ASP A 50 -10.240 1.867 6.181 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.806 2.864 6.600 1.00 0.00 O ATOM 744 OD2 ASP A 50 -10.776 1.022 5.485 1.00 0.00 O ATOM 0 H ASP A 50 -7.339 3.320 8.227 1.00 0.00 H new ATOM 0 HA ASP A 50 -9.546 1.276 8.558 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.165 2.477 6.145 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.395 0.740 6.116 1.00 0.00 H new ATOM 749 N GLN A 51 -6.293 0.966 8.174 1.00 0.00 N ATOM 750 CA GLN A 51 -5.158 0.067 8.542 1.00 0.00 C ATOM 751 C GLN A 51 -5.161 -1.176 7.651 1.00 0.00 C ATOM 752 O GLN A 51 -5.634 -2.227 8.032 1.00 0.00 O ATOM 753 CB GLN A 51 -5.392 -0.319 10.004 1.00 0.00 C ATOM 754 CG GLN A 51 -4.104 -0.102 10.799 1.00 0.00 C ATOM 755 CD GLN A 51 -3.328 -1.418 10.880 1.00 0.00 C ATOM 756 OE1 GLN A 51 -3.359 -2.212 9.961 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.629 -1.685 11.949 1.00 0.00 N ATOM 0 H GLN A 51 -6.025 1.813 7.674 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.193 0.556 8.408 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -6.198 0.281 10.426 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.703 -1.362 10.071 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.493 0.664 10.321 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.338 0.257 11.801 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.603 -1.019 12.721 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.109 -2.560 12.013 1.00 0.00 H new ATOM 766 N LYS A 52 -4.635 -1.058 6.463 1.00 0.00 N ATOM 767 CA LYS A 52 -4.602 -2.228 5.541 1.00 0.00 C ATOM 768 C LYS A 52 -3.527 -2.025 4.472 1.00 0.00 C ATOM 769 O LYS A 52 -3.566 -1.078 3.712 1.00 0.00 O ATOM 770 CB LYS A 52 -5.992 -2.269 4.903 1.00 0.00 C ATOM 771 CG LYS A 52 -6.423 -3.724 4.712 1.00 0.00 C ATOM 772 CD LYS A 52 -7.108 -4.226 5.985 1.00 0.00 C ATOM 773 CE LYS A 52 -8.626 -4.214 5.789 1.00 0.00 C ATOM 774 NZ LYS A 52 -9.008 -5.649 5.667 1.00 0.00 N ATOM 0 H LYS A 52 -4.226 -0.201 6.091 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.364 -3.157 6.059 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.710 -1.746 5.535 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.978 -1.754 3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.104 -3.804 3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.556 -4.344 4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.769 -5.235 6.219 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.835 -3.594 6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.130 -3.741 6.632 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.905 -3.654 4.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.805 -5.741 5.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.198 -6.195 5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.288 -6.014 6.600 1.00 0.00 H new ATOM 788 N PHE A 53 -2.568 -2.905 4.408 1.00 0.00 N ATOM 789 CA PHE A 53 -1.492 -2.761 3.385 1.00 0.00 C ATOM 790 C PHE A 53 -1.299 -4.076 2.628 1.00 0.00 C ATOM 791 O PHE A 53 -1.696 -5.135 3.076 1.00 0.00 O ATOM 792 CB PHE A 53 -0.226 -2.417 4.171 1.00 0.00 C ATOM 793 CG PHE A 53 0.254 -3.642 4.914 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.352 -4.011 6.121 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.304 -4.408 4.393 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.092 -5.148 6.807 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.747 -5.545 5.079 1.00 0.00 C ATOM 798 CZ PHE A 53 1.142 -5.916 6.286 1.00 0.00 C ATOM 0 H PHE A 53 -2.481 -3.718 5.018 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.735 -1.996 2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.550 -2.062 3.493 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.430 -1.609 4.874 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.161 -3.419 6.523 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.772 -4.122 3.463 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.375 -5.433 7.738 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.556 -6.137 4.677 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.484 -6.793 6.815 1.00 0.00 H new ATOM 808 N GLY A 54 -0.673 -4.007 1.495 1.00 0.00 N ATOM 809 CA GLY A 54 -0.412 -5.223 0.687 1.00 0.00 C ATOM 810 C GLY A 54 0.963 -5.054 0.056 1.00 0.00 C ATOM 811 O GLY A 54 1.713 -4.172 0.419 1.00 0.00 O ATOM 0 H GLY A 54 -0.323 -3.141 1.085 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.442 -6.115 1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.176 -5.347 -0.081 1.00 0.00 H new ATOM 815 N PHE A 55 1.303 -5.871 -0.884 1.00 0.00 N ATOM 816 CA PHE A 55 2.633 -5.715 -1.528 1.00 0.00 C ATOM 817 C PHE A 55 2.459 -5.061 -2.899 1.00 0.00 C ATOM 818 O PHE A 55 1.356 -4.903 -3.383 1.00 0.00 O ATOM 819 CB PHE A 55 3.186 -7.134 -1.664 1.00 0.00 C ATOM 820 CG PHE A 55 3.217 -7.794 -0.307 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.334 -7.636 0.520 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.131 -8.567 0.124 1.00 0.00 C ATOM 823 CE1 PHE A 55 4.368 -8.248 1.778 1.00 0.00 C ATOM 824 CE2 PHE A 55 2.164 -9.180 1.383 1.00 0.00 C ATOM 825 CZ PHE A 55 3.283 -9.020 2.209 1.00 0.00 C ATOM 0 H PHE A 55 0.728 -6.636 -1.237 1.00 0.00 H new ATOM 0 HA PHE A 55 3.309 -5.083 -0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.566 -7.713 -2.348 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.189 -7.106 -2.089 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.171 -7.041 0.187 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.269 -8.690 -0.514 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.231 -8.125 2.416 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.327 -9.776 1.716 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.309 -9.493 3.180 1.00 0.00 H new ATOM 835 N CYS A 56 3.531 -4.668 -3.528 1.00 0.00 N ATOM 836 CA CYS A 56 3.404 -4.015 -4.862 1.00 0.00 C ATOM 837 C CYS A 56 4.208 -4.772 -5.931 1.00 0.00 C ATOM 838 O CYS A 56 4.993 -4.176 -6.641 1.00 0.00 O ATOM 839 CB CYS A 56 3.970 -2.611 -4.664 1.00 0.00 C ATOM 840 SG CYS A 56 2.620 -1.408 -4.728 1.00 0.00 S ATOM 0 H CYS A 56 4.484 -4.769 -3.180 1.00 0.00 H new ATOM 0 HA CYS A 56 2.371 -4.003 -5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.485 -2.546 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.706 -2.391 -5.437 1.00 0.00 H new ATOM 845 N PRO A 57 3.979 -6.059 -6.027 1.00 0.00 N ATOM 846 CA PRO A 57 4.685 -6.882 -7.038 1.00 0.00 C ATOM 847 C PRO A 57 4.405 -6.347 -8.446 1.00 0.00 C ATOM 848 O PRO A 57 3.481 -6.776 -9.109 1.00 0.00 O ATOM 849 CB PRO A 57 4.054 -8.264 -6.846 1.00 0.00 C ATOM 850 CG PRO A 57 3.000 -8.176 -5.725 1.00 0.00 C ATOM 851 CD PRO A 57 3.018 -6.759 -5.142 1.00 0.00 C ATOM 0 HA PRO A 57 5.769 -6.884 -6.925 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.591 -8.600 -7.774 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.819 -8.996 -6.588 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.011 -8.410 -6.118 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.215 -8.908 -4.946 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.031 -6.297 -5.169 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.345 -6.752 -4.102 1.00 0.00 H new