USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 310 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 34 SER OG : rot 98:sc= 1.25 USER MOD Set 1.2: A 39 ASN : amide:sc= 0.776 K(o=2,f=0.4) USER MOD Set 2.1: A 6 SER OG : rot 84:sc= 1.04 USER MOD Set 2.2: A 13 ASN : amide:sc= 0.826 K(o=1.9,f=-1.3) USER MOD Single : A 1 ASP N :NH3+ -138:sc= 1.21 (180deg=-0.89) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 31:sc= 0.123 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0137 USER MOD Single : A 17 ASN : amide:sc= 0.746 K(o=0.75,f=-5.7!) USER MOD Single : A 23 LYS NZ :NH3+ 172:sc=-0.00632 (180deg=-0.0875) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.883 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0352 (180deg=-0.261) USER MOD Single : A 31 HIS : no HE2:sc= -1.12 K(o=-1.1,f=-4.7!) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.545 F(o=-0.39,f=0.55) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.768 11.104 -0.087 1.00 0.00 N ATOM 2 CA ASP A 1 -0.606 9.631 -0.094 1.00 0.00 C ATOM 3 C ASP A 1 0.866 9.257 -0.026 1.00 0.00 C ATOM 4 O ASP A 1 1.699 9.858 -0.705 1.00 0.00 O ATOM 5 CB ASP A 1 -1.237 9.059 -1.365 1.00 0.00 C ATOM 6 CG ASP A 1 -2.740 9.240 -1.401 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.412 8.893 -0.410 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.261 9.723 -2.427 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.561 11.363 0.534 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.105 11.548 0.263 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.962 11.437 -1.053 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.105 9.213 0.780 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.795 9.544 -2.236 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.001 7.997 -1.438 1.00 0.00 H new ATOM 15 N LYS A 2 1.185 8.274 0.801 1.00 0.00 N ATOM 16 CA LYS A 2 2.563 7.831 0.964 1.00 0.00 C ATOM 17 C LYS A 2 2.770 6.443 0.370 1.00 0.00 C ATOM 18 O LYS A 2 2.077 5.497 0.733 1.00 0.00 O ATOM 19 CB LYS A 2 2.929 7.813 2.451 1.00 0.00 C ATOM 20 CG LYS A 2 4.340 7.321 2.739 1.00 0.00 C ATOM 21 CD LYS A 2 5.394 8.322 2.290 1.00 0.00 C ATOM 22 CE LYS A 2 5.301 9.619 3.078 1.00 0.00 C ATOM 23 NZ LYS A 2 6.398 10.557 2.731 1.00 0.00 N ATOM 0 H LYS A 2 0.508 7.766 1.371 1.00 0.00 H new ATOM 0 HA LYS A 2 3.209 8.530 0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.818 8.820 2.853 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.219 7.178 2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.448 7.135 3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.503 6.370 2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.386 7.889 2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.270 8.531 1.227 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.340 10.095 2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.335 9.399 4.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.299 11.429 3.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.314 10.113 2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.350 10.787 1.718 1.00 0.00 H new ATOM 37 N LEU A 3 3.739 6.324 -0.524 1.00 0.00 N ATOM 38 CA LEU A 3 4.055 5.046 -1.143 1.00 0.00 C ATOM 39 C LEU A 3 5.067 4.315 -0.271 1.00 0.00 C ATOM 40 O LEU A 3 6.154 4.835 -0.003 1.00 0.00 O ATOM 41 CB LEU A 3 4.615 5.275 -2.559 1.00 0.00 C ATOM 42 CG LEU A 3 4.750 4.037 -3.465 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.908 3.151 -3.042 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.456 3.244 -3.495 1.00 0.00 C ATOM 0 H LEU A 3 4.322 7.100 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 3 3.154 4.438 -1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.973 5.997 -3.065 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.599 5.735 -2.464 1.00 0.00 H new ATOM 0 HG LEU A 3 4.961 4.396 -4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.968 2.289 -3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.838 3.717 -3.096 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.750 2.810 -2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.577 2.375 -4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.208 2.914 -2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.653 3.873 -3.879 1.00 0.00 H new ATOM 56 N ILE A 4 4.718 3.119 0.177 1.00 0.00 N ATOM 57 CA ILE A 4 5.618 2.342 1.020 1.00 0.00 C ATOM 58 C ILE A 4 6.066 1.064 0.325 1.00 0.00 C ATOM 59 O ILE A 4 7.072 0.462 0.705 1.00 0.00 O ATOM 60 CB ILE A 4 4.990 1.981 2.384 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.720 1.145 2.195 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.693 3.243 3.181 1.00 0.00 C ATOM 63 CD1 ILE A 4 3.207 0.521 3.476 1.00 0.00 C ATOM 0 H ILE A 4 3.826 2.667 -0.026 1.00 0.00 H new ATOM 0 HA ILE A 4 6.482 2.982 1.200 1.00 0.00 H new ATOM 0 HB ILE A 4 5.707 1.381 2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.939 1.777 1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.920 0.355 1.471 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.251 2.972 4.140 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.619 3.792 3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.996 3.869 2.624 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.306 -0.055 3.265 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.970 -0.137 3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.975 1.306 4.196 1.00 0.00 H new ATOM 75 N GLY A 5 5.322 0.647 -0.687 1.00 0.00 N ATOM 76 CA GLY A 5 5.668 -0.560 -1.405 1.00 0.00 C ATOM 77 C GLY A 5 4.660 -0.886 -2.481 1.00 0.00 C ATOM 78 O GLY A 5 4.047 0.014 -3.057 1.00 0.00 O ATOM 0 H GLY A 5 4.485 1.123 -1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.654 -0.444 -1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.733 -1.393 -0.705 1.00 0.00 H new ATOM 82 N SER A 6 4.480 -2.167 -2.750 1.00 0.00 N ATOM 83 CA SER A 6 3.543 -2.602 -3.766 1.00 0.00 C ATOM 84 C SER A 6 2.650 -3.720 -3.244 1.00 0.00 C ATOM 85 O SER A 6 3.116 -4.653 -2.590 1.00 0.00 O ATOM 86 CB SER A 6 4.304 -3.079 -5.005 1.00 0.00 C ATOM 87 OG SER A 6 5.282 -2.131 -5.401 1.00 0.00 O ATOM 0 H SER A 6 4.973 -2.925 -2.277 1.00 0.00 H new ATOM 0 HA SER A 6 2.910 -1.756 -4.032 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.784 -4.035 -4.795 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.604 -3.247 -5.823 1.00 0.00 H new ATOM 0 HG SER A 6 6.102 -2.271 -4.883 1.00 0.00 H new ATOM 93 N CYS A 7 1.369 -3.627 -3.550 1.00 0.00 N ATOM 94 CA CYS A 7 0.406 -4.633 -3.139 1.00 0.00 C ATOM 95 C CYS A 7 0.251 -5.687 -4.231 1.00 0.00 C ATOM 96 O CYS A 7 -0.856 -6.122 -4.553 1.00 0.00 O ATOM 97 CB CYS A 7 -0.934 -3.969 -2.818 1.00 0.00 C ATOM 98 SG CYS A 7 -1.316 -2.538 -3.881 1.00 0.00 S ATOM 0 H CYS A 7 0.968 -2.858 -4.087 1.00 0.00 H new ATOM 0 HA CYS A 7 0.765 -5.131 -2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.729 -4.708 -2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.929 -3.646 -1.777 1.00 0.00 H new ATOM 103 N VAL A 8 1.378 -6.093 -4.798 1.00 0.00 N ATOM 104 CA VAL A 8 1.392 -7.090 -5.851 1.00 0.00 C ATOM 105 C VAL A 8 2.397 -8.191 -5.518 1.00 0.00 C ATOM 106 O VAL A 8 3.538 -7.916 -5.134 1.00 0.00 O ATOM 107 CB VAL A 8 1.724 -6.449 -7.222 1.00 0.00 C ATOM 108 CG1 VAL A 8 3.126 -5.855 -7.235 1.00 0.00 C ATOM 109 CG2 VAL A 8 1.553 -7.454 -8.353 1.00 0.00 C ATOM 0 H VAL A 8 2.301 -5.742 -4.541 1.00 0.00 H new ATOM 0 HA VAL A 8 0.397 -7.529 -5.919 1.00 0.00 H new ATOM 0 HB VAL A 8 1.017 -5.635 -7.381 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.325 -5.414 -8.212 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.202 -5.085 -6.467 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.856 -6.640 -7.036 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.793 -6.977 -9.303 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.222 -8.299 -8.193 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.522 -7.806 -8.374 1.00 0.00 H new ATOM 119 N TRP A 9 1.964 -9.435 -5.643 1.00 0.00 N ATOM 120 CA TRP A 9 2.818 -10.573 -5.345 1.00 0.00 C ATOM 121 C TRP A 9 3.932 -10.682 -6.380 1.00 0.00 C ATOM 122 O TRP A 9 3.670 -10.840 -7.575 1.00 0.00 O ATOM 123 CB TRP A 9 1.989 -11.859 -5.311 1.00 0.00 C ATOM 124 CG TRP A 9 2.798 -13.092 -5.047 1.00 0.00 C ATOM 125 CD1 TRP A 9 2.799 -14.239 -5.783 1.00 0.00 C ATOM 126 CD2 TRP A 9 3.722 -13.303 -3.972 1.00 0.00 C ATOM 127 NE1 TRP A 9 3.668 -15.149 -5.237 1.00 0.00 N ATOM 128 CE2 TRP A 9 4.246 -14.600 -4.124 1.00 0.00 C ATOM 129 CE3 TRP A 9 4.159 -12.523 -2.898 1.00 0.00 C ATOM 130 CZ2 TRP A 9 5.183 -15.132 -3.243 1.00 0.00 C ATOM 131 CZ3 TRP A 9 5.088 -13.053 -2.025 1.00 0.00 C ATOM 132 CH2 TRP A 9 5.591 -14.347 -2.202 1.00 0.00 C ATOM 0 H TRP A 9 1.023 -9.683 -5.950 1.00 0.00 H new ATOM 0 HA TRP A 9 3.271 -10.426 -4.365 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.223 -11.766 -4.541 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.471 -11.972 -6.264 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.202 -14.407 -6.667 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.854 -16.083 -5.601 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.777 -11.523 -2.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 5.574 -16.130 -3.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.432 -12.459 -1.191 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.317 -14.733 -1.501 1.00 0.00 H new ATOM 143 N GLY A 10 5.170 -10.590 -5.915 1.00 0.00 N ATOM 144 CA GLY A 10 6.311 -10.672 -6.803 1.00 0.00 C ATOM 145 C GLY A 10 7.316 -9.573 -6.532 1.00 0.00 C ATOM 146 O GLY A 10 8.525 -9.816 -6.506 1.00 0.00 O ATOM 0 H GLY A 10 5.405 -10.459 -4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.793 -11.642 -6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.972 -10.607 -7.837 1.00 0.00 H new ATOM 150 N ALA A 11 6.810 -8.362 -6.325 1.00 0.00 N ATOM 151 CA ALA A 11 7.653 -7.203 -6.047 1.00 0.00 C ATOM 152 C ALA A 11 8.406 -7.379 -4.733 1.00 0.00 C ATOM 153 O ALA A 11 7.895 -7.995 -3.799 1.00 0.00 O ATOM 154 CB ALA A 11 6.810 -5.938 -6.009 1.00 0.00 C ATOM 0 H ALA A 11 5.811 -8.156 -6.345 1.00 0.00 H new ATOM 0 HA ALA A 11 8.387 -7.114 -6.848 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.450 -5.080 -5.801 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.319 -5.799 -6.972 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.056 -6.027 -5.227 1.00 0.00 H new ATOM 160 N VAL A 12 9.620 -6.842 -4.665 1.00 0.00 N ATOM 161 CA VAL A 12 10.450 -6.946 -3.461 1.00 0.00 C ATOM 162 C VAL A 12 10.008 -5.962 -2.373 1.00 0.00 C ATOM 163 O VAL A 12 10.823 -5.465 -1.594 1.00 0.00 O ATOM 164 CB VAL A 12 11.942 -6.717 -3.782 1.00 0.00 C ATOM 165 CG1 VAL A 12 12.472 -7.828 -4.674 1.00 0.00 C ATOM 166 CG2 VAL A 12 12.154 -5.357 -4.434 1.00 0.00 C ATOM 0 H VAL A 12 10.056 -6.328 -5.431 1.00 0.00 H new ATOM 0 HA VAL A 12 10.318 -7.961 -3.085 1.00 0.00 H new ATOM 0 HB VAL A 12 12.498 -6.733 -2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.525 -7.650 -4.890 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.363 -8.786 -4.166 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.908 -7.846 -5.607 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.213 -5.219 -4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.584 -5.305 -5.362 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.817 -4.572 -3.757 1.00 0.00 H new ATOM 176 N ASN A 13 8.712 -5.707 -2.320 1.00 0.00 N ATOM 177 CA ASN A 13 8.128 -4.809 -1.335 1.00 0.00 C ATOM 178 C ASN A 13 6.628 -5.052 -1.252 1.00 0.00 C ATOM 179 O ASN A 13 5.830 -4.115 -1.153 1.00 0.00 O ATOM 180 CB ASN A 13 8.421 -3.336 -1.673 1.00 0.00 C ATOM 181 CG ASN A 13 8.134 -2.975 -3.122 1.00 0.00 C ATOM 182 OD1 ASN A 13 7.049 -3.225 -3.638 1.00 0.00 O ATOM 183 ND2 ASN A 13 9.103 -2.365 -3.784 1.00 0.00 N ATOM 0 H ASN A 13 8.032 -6.117 -2.960 1.00 0.00 H new ATOM 0 HA ASN A 13 8.582 -5.016 -0.366 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.823 -2.697 -1.023 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.467 -3.123 -1.455 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.961 -2.087 -4.755 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.993 -2.173 -3.324 1.00 0.00 H new ATOM 190 N TYR A 14 6.259 -6.326 -1.287 1.00 0.00 N ATOM 191 CA TYR A 14 4.865 -6.733 -1.216 1.00 0.00 C ATOM 192 C TYR A 14 4.301 -6.504 0.178 1.00 0.00 C ATOM 193 O TYR A 14 4.860 -6.973 1.171 1.00 0.00 O ATOM 194 CB TYR A 14 4.728 -8.213 -1.591 1.00 0.00 C ATOM 195 CG TYR A 14 3.317 -8.748 -1.473 1.00 0.00 C ATOM 196 CD1 TYR A 14 2.264 -8.143 -2.147 1.00 0.00 C ATOM 197 CD2 TYR A 14 3.037 -9.860 -0.687 1.00 0.00 C ATOM 198 CE1 TYR A 14 0.976 -8.629 -2.043 1.00 0.00 C ATOM 199 CE2 TYR A 14 1.751 -10.352 -0.579 1.00 0.00 C ATOM 200 CZ TYR A 14 0.725 -9.733 -1.259 1.00 0.00 C ATOM 201 OH TYR A 14 -0.557 -10.222 -1.156 1.00 0.00 O ATOM 0 H TYR A 14 6.916 -7.102 -1.365 1.00 0.00 H new ATOM 0 HA TYR A 14 4.299 -6.126 -1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.074 -8.352 -2.615 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.384 -8.802 -0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.456 -7.277 -2.763 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.839 -10.347 -0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.169 -8.146 -2.574 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.551 -11.217 0.035 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.562 -11.004 -0.566 1.00 0.00 H new ATOM 211 N THR A 15 3.191 -5.795 0.244 1.00 0.00 N ATOM 212 CA THR A 15 2.539 -5.518 1.506 1.00 0.00 C ATOM 213 C THR A 15 1.511 -6.599 1.815 1.00 0.00 C ATOM 214 O THR A 15 0.670 -6.911 0.968 1.00 0.00 O ATOM 215 CB THR A 15 1.840 -4.147 1.473 1.00 0.00 C ATOM 216 OG1 THR A 15 1.065 -4.031 0.271 1.00 0.00 O ATOM 217 CG2 THR A 15 2.854 -3.016 1.544 1.00 0.00 C ATOM 0 H THR A 15 2.720 -5.398 -0.569 1.00 0.00 H new ATOM 0 HA THR A 15 3.303 -5.506 2.284 1.00 0.00 H new ATOM 0 HB THR A 15 1.185 -4.072 2.341 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.741 -4.917 0.004 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.334 -2.059 1.519 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.423 -3.095 2.470 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.533 -3.082 0.694 1.00 0.00 H new ATOM 225 N SER A 16 1.573 -7.164 3.016 1.00 0.00 N ATOM 226 CA SER A 16 0.639 -8.198 3.423 1.00 0.00 C ATOM 227 C SER A 16 -0.787 -7.650 3.372 1.00 0.00 C ATOM 228 O SER A 16 -1.723 -8.325 2.938 1.00 0.00 O ATOM 229 CB SER A 16 0.991 -8.668 4.828 1.00 0.00 C ATOM 230 OG SER A 16 2.393 -8.842 4.970 1.00 0.00 O ATOM 0 H SER A 16 2.265 -6.919 3.725 1.00 0.00 H new ATOM 0 HA SER A 16 0.704 -9.048 2.744 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.635 -7.941 5.558 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.481 -9.608 5.039 1.00 0.00 H new ATOM 0 HG SER A 16 2.595 -9.142 5.881 1.00 0.00 H new ATOM 236 N ASN A 17 -0.922 -6.400 3.781 1.00 0.00 N ATOM 237 CA ASN A 17 -2.194 -5.697 3.762 1.00 0.00 C ATOM 238 C ASN A 17 -1.898 -4.209 3.723 1.00 0.00 C ATOM 239 O ASN A 17 -1.448 -3.634 4.712 1.00 0.00 O ATOM 240 CB ASN A 17 -3.050 -6.047 4.985 1.00 0.00 C ATOM 241 CG ASN A 17 -4.448 -5.450 4.909 1.00 0.00 C ATOM 242 OD1 ASN A 17 -4.616 -4.234 4.807 1.00 0.00 O ATOM 243 ND2 ASN A 17 -5.461 -6.300 4.974 1.00 0.00 N ATOM 0 H ASN A 17 -0.147 -5.841 4.138 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.766 -5.997 2.884 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.126 -7.131 5.073 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.554 -5.688 5.887 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.420 -5.954 4.940 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.282 -7.301 5.058 1.00 0.00 H new ATOM 250 N CYS A 18 -2.105 -3.616 2.558 1.00 0.00 N ATOM 251 CA CYS A 18 -1.823 -2.202 2.324 1.00 0.00 C ATOM 252 C CYS A 18 -2.404 -1.293 3.406 1.00 0.00 C ATOM 253 O CYS A 18 -1.687 -0.489 4.001 1.00 0.00 O ATOM 254 CB CYS A 18 -2.373 -1.795 0.954 1.00 0.00 C ATOM 255 SG CYS A 18 -1.991 -0.084 0.472 1.00 0.00 S ATOM 0 H CYS A 18 -2.475 -4.102 1.741 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.741 -2.077 2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.971 -2.471 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.455 -1.926 0.956 1.00 0.00 H new ATOM 260 N ARG A 19 -3.698 -1.408 3.652 1.00 0.00 N ATOM 261 CA ARG A 19 -4.359 -0.573 4.644 1.00 0.00 C ATOM 262 C ARG A 19 -3.831 -0.833 6.053 1.00 0.00 C ATOM 263 O ARG A 19 -3.547 0.107 6.798 1.00 0.00 O ATOM 264 CB ARG A 19 -5.865 -0.808 4.600 1.00 0.00 C ATOM 265 CG ARG A 19 -6.668 0.245 5.342 1.00 0.00 C ATOM 266 CD ARG A 19 -8.157 0.043 5.137 1.00 0.00 C ATOM 267 NE ARG A 19 -8.935 1.182 5.616 1.00 0.00 N ATOM 268 CZ ARG A 19 -10.253 1.286 5.480 1.00 0.00 C ATOM 269 NH1 ARG A 19 -10.947 0.308 4.907 1.00 0.00 N ATOM 270 NH2 ARG A 19 -10.874 2.371 5.917 1.00 0.00 N ATOM 0 H ARG A 19 -4.313 -2.071 3.179 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.142 0.466 4.398 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.190 -0.834 3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.084 -1.787 5.027 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.435 0.201 6.406 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.381 1.237 4.994 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.359 -0.114 4.077 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.476 -0.859 5.659 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.438 1.942 6.082 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.468 -0.527 4.569 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.958 0.392 4.805 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.341 3.122 6.356 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.885 2.456 5.815 1.00 0.00 H new ATOM 284 N ALA A 20 -3.718 -2.102 6.416 1.00 0.00 N ATOM 285 CA ALA A 20 -3.250 -2.484 7.746 1.00 0.00 C ATOM 286 C ALA A 20 -1.827 -2.011 8.028 1.00 0.00 C ATOM 287 O ALA A 20 -1.577 -1.387 9.057 1.00 0.00 O ATOM 288 CB ALA A 20 -3.341 -3.990 7.922 1.00 0.00 C ATOM 0 H ALA A 20 -3.944 -2.889 5.808 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.902 -1.988 8.466 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.989 -4.262 8.917 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.377 -4.308 7.804 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.722 -4.482 7.172 1.00 0.00 H new ATOM 294 N GLU A 21 -0.898 -2.320 7.128 1.00 0.00 N ATOM 295 CA GLU A 21 0.503 -1.936 7.309 1.00 0.00 C ATOM 296 C GLU A 21 0.652 -0.435 7.484 1.00 0.00 C ATOM 297 O GLU A 21 1.351 0.024 8.387 1.00 0.00 O ATOM 298 CB GLU A 21 1.355 -2.409 6.130 1.00 0.00 C ATOM 299 CG GLU A 21 1.389 -3.921 5.965 1.00 0.00 C ATOM 300 CD GLU A 21 2.026 -4.640 7.142 1.00 0.00 C ATOM 301 OE1 GLU A 21 2.518 -3.972 8.077 1.00 0.00 O ATOM 302 OE2 GLU A 21 2.057 -5.886 7.124 1.00 0.00 O ATOM 0 H GLU A 21 -1.087 -2.834 6.267 1.00 0.00 H new ATOM 0 HA GLU A 21 0.855 -2.423 8.218 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.971 -1.961 5.213 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.374 -2.044 6.260 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.371 -4.288 5.832 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.938 -4.168 5.057 1.00 0.00 H new ATOM 309 N CYS A 22 -0.007 0.330 6.627 1.00 0.00 N ATOM 310 CA CYS A 22 0.066 1.777 6.714 1.00 0.00 C ATOM 311 C CYS A 22 -0.508 2.268 8.039 1.00 0.00 C ATOM 312 O CYS A 22 0.081 3.129 8.691 1.00 0.00 O ATOM 313 CB CYS A 22 -0.656 2.424 5.540 1.00 0.00 C ATOM 314 SG CYS A 22 0.050 2.010 3.917 1.00 0.00 S ATOM 0 H CYS A 22 -0.593 -0.024 5.871 1.00 0.00 H new ATOM 0 HA CYS A 22 1.115 2.068 6.670 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.702 2.119 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.637 3.506 5.667 1.00 0.00 H new ATOM 319 N LYS A 23 -1.640 1.704 8.451 1.00 0.00 N ATOM 320 CA LYS A 23 -2.262 2.085 9.715 1.00 0.00 C ATOM 321 C LYS A 23 -1.300 1.848 10.875 1.00 0.00 C ATOM 322 O LYS A 23 -1.181 2.683 11.770 1.00 0.00 O ATOM 323 CB LYS A 23 -3.562 1.313 9.945 1.00 0.00 C ATOM 324 CG LYS A 23 -4.729 1.813 9.108 1.00 0.00 C ATOM 325 CD LYS A 23 -5.984 0.984 9.342 1.00 0.00 C ATOM 326 CE LYS A 23 -6.437 1.036 10.796 1.00 0.00 C ATOM 327 NZ LYS A 23 -6.827 2.409 11.215 1.00 0.00 N ATOM 0 H LYS A 23 -2.143 0.985 7.931 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.500 3.147 9.664 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.392 0.260 9.722 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.830 1.377 11.000 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.931 2.856 9.351 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.461 1.778 8.052 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.785 1.349 8.699 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.794 -0.051 9.058 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.282 0.362 10.936 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.633 0.677 11.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.254 2.375 12.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.984 3.018 11.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.516 2.796 10.539 1.00 0.00 H new ATOM 341 N ARG A 24 -0.602 0.716 10.837 1.00 0.00 N ATOM 342 CA ARG A 24 0.369 0.371 11.873 1.00 0.00 C ATOM 343 C ARG A 24 1.461 1.430 11.953 1.00 0.00 C ATOM 344 O ARG A 24 1.886 1.822 13.040 1.00 0.00 O ATOM 345 CB ARG A 24 1.023 -0.983 11.579 1.00 0.00 C ATOM 346 CG ARG A 24 0.051 -2.142 11.451 1.00 0.00 C ATOM 347 CD ARG A 24 0.764 -3.398 10.980 1.00 0.00 C ATOM 348 NE ARG A 24 1.661 -3.937 12.002 1.00 0.00 N ATOM 349 CZ ARG A 24 2.598 -4.855 11.767 1.00 0.00 C ATOM 350 NH1 ARG A 24 2.860 -5.244 10.523 1.00 0.00 N ATOM 351 NH2 ARG A 24 3.303 -5.360 12.774 1.00 0.00 N ATOM 0 H ARG A 24 -0.691 0.019 10.097 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.166 0.318 12.821 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.595 -0.902 10.654 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.733 -1.208 12.374 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.427 -2.329 12.413 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.740 -1.882 10.747 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.026 -4.154 10.711 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.335 -3.174 10.079 1.00 0.00 H new ATOM 0 HE ARG A 24 1.563 -3.588 12.955 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.343 -4.839 9.743 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.578 -5.947 10.349 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.127 -5.045 13.728 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.020 -6.063 12.593 1.00 0.00 H new ATOM 365 N ARG A 25 1.925 1.872 10.789 1.00 0.00 N ATOM 366 CA ARG A 25 2.992 2.869 10.707 1.00 0.00 C ATOM 367 C ARG A 25 2.480 4.298 10.922 1.00 0.00 C ATOM 368 O ARG A 25 3.070 5.260 10.427 1.00 0.00 O ATOM 369 CB ARG A 25 3.709 2.747 9.360 1.00 0.00 C ATOM 370 CG ARG A 25 4.189 1.333 9.082 1.00 0.00 C ATOM 371 CD ARG A 25 5.019 1.236 7.816 1.00 0.00 C ATOM 372 NE ARG A 25 5.346 -0.156 7.506 1.00 0.00 N ATOM 373 CZ ARG A 25 6.194 -0.537 6.553 1.00 0.00 C ATOM 374 NH1 ARG A 25 6.856 0.368 5.843 1.00 0.00 N ATOM 375 NH2 ARG A 25 6.392 -1.830 6.322 1.00 0.00 N ATOM 0 H ARG A 25 1.578 1.555 9.884 1.00 0.00 H new ATOM 0 HA ARG A 25 3.695 2.667 11.515 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.035 3.061 8.563 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.561 3.426 9.343 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.780 0.981 9.927 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.327 0.671 8.999 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.471 1.678 6.984 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.937 1.811 7.935 1.00 0.00 H new ATOM 0 HE ARG A 25 4.893 -0.885 8.058 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.716 1.362 6.026 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.504 0.070 5.114 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.895 -2.529 6.874 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.041 -2.124 5.592 1.00 0.00 H new ATOM 389 N GLY A 26 1.410 4.428 11.697 1.00 0.00 N ATOM 390 CA GLY A 26 0.855 5.733 12.015 1.00 0.00 C ATOM 391 C GLY A 26 0.247 6.472 10.833 1.00 0.00 C ATOM 392 O GLY A 26 0.430 7.682 10.701 1.00 0.00 O ATOM 0 H GLY A 26 0.911 3.643 12.116 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.090 5.610 12.781 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.642 6.352 12.447 1.00 0.00 H new ATOM 396 N TYR A 27 -0.499 5.770 9.995 1.00 0.00 N ATOM 397 CA TYR A 27 -1.154 6.405 8.854 1.00 0.00 C ATOM 398 C TYR A 27 -2.663 6.277 8.984 1.00 0.00 C ATOM 399 O TYR A 27 -3.155 5.386 9.677 1.00 0.00 O ATOM 400 CB TYR A 27 -0.694 5.811 7.519 1.00 0.00 C ATOM 401 CG TYR A 27 0.709 6.209 7.122 1.00 0.00 C ATOM 402 CD1 TYR A 27 0.934 7.355 6.373 1.00 0.00 C ATOM 403 CD2 TYR A 27 1.805 5.448 7.502 1.00 0.00 C ATOM 404 CE1 TYR A 27 2.212 7.731 6.011 1.00 0.00 C ATOM 405 CE2 TYR A 27 3.088 5.817 7.146 1.00 0.00 C ATOM 406 CZ TYR A 27 3.285 6.958 6.400 1.00 0.00 C ATOM 407 OH TYR A 27 4.563 7.330 6.048 1.00 0.00 O ATOM 0 H TYR A 27 -0.668 4.768 10.079 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.871 7.457 8.860 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.750 4.724 7.578 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.385 6.124 6.736 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.095 7.963 6.068 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.653 4.552 8.086 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.370 8.625 5.427 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.931 5.215 7.451 1.00 0.00 H new ATOM 0 HH TYR A 27 5.203 6.678 6.402 1.00 0.00 H new ATOM 417 N LYS A 28 -3.389 7.174 8.326 1.00 0.00 N ATOM 418 CA LYS A 28 -4.850 7.172 8.370 1.00 0.00 C ATOM 419 C LYS A 28 -5.401 5.862 7.816 1.00 0.00 C ATOM 420 O LYS A 28 -6.393 5.326 8.309 1.00 0.00 O ATOM 421 CB LYS A 28 -5.407 8.347 7.561 1.00 0.00 C ATOM 422 CG LYS A 28 -4.788 9.690 7.915 1.00 0.00 C ATOM 423 CD LYS A 28 -5.075 10.086 9.353 1.00 0.00 C ATOM 424 CE LYS A 28 -4.449 11.430 9.691 1.00 0.00 C ATOM 425 NZ LYS A 28 -4.968 12.521 8.824 1.00 0.00 N ATOM 0 H LYS A 28 -2.989 7.916 7.752 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.160 7.274 9.410 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.247 8.153 6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.485 8.403 7.716 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.710 9.645 7.759 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.175 10.456 7.243 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.152 10.134 9.511 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.688 9.322 10.027 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.649 11.671 10.735 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.367 11.364 9.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.721 13.442 9.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.545 12.443 7.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.002 12.442 8.748 1.00 0.00 H new ATOM 439 N GLY A 29 -4.741 5.355 6.791 1.00 0.00 N ATOM 440 CA GLY A 29 -5.151 4.118 6.171 1.00 0.00 C ATOM 441 C GLY A 29 -4.249 3.766 5.015 1.00 0.00 C ATOM 442 O GLY A 29 -3.062 4.079 5.043 1.00 0.00 O ATOM 0 H GLY A 29 -3.917 5.786 6.372 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.133 3.315 6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.179 4.207 5.820 1.00 0.00 H new ATOM 446 N GLY A 30 -4.806 3.146 3.991 1.00 0.00 N ATOM 447 CA GLY A 30 -4.023 2.779 2.830 1.00 0.00 C ATOM 448 C GLY A 30 -4.889 2.194 1.741 1.00 0.00 C ATOM 449 O GLY A 30 -5.852 1.488 2.030 1.00 0.00 O ATOM 0 H GLY A 30 -5.792 2.888 3.941 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.501 3.657 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.260 2.055 3.118 1.00 0.00 H new ATOM 453 N HIS A 31 -4.560 2.487 0.496 1.00 0.00 N ATOM 454 CA HIS A 31 -5.330 1.978 -0.629 1.00 0.00 C ATOM 455 C HIS A 31 -4.420 1.401 -1.702 1.00 0.00 C ATOM 456 O HIS A 31 -3.387 1.982 -2.041 1.00 0.00 O ATOM 457 CB HIS A 31 -6.214 3.073 -1.248 1.00 0.00 C ATOM 458 CG HIS A 31 -5.453 4.242 -1.809 1.00 0.00 C ATOM 459 ND1 HIS A 31 -4.995 5.281 -1.035 1.00 0.00 N ATOM 460 CD2 HIS A 31 -5.046 4.514 -3.073 1.00 0.00 C ATOM 461 CE1 HIS A 31 -4.339 6.136 -1.789 1.00 0.00 C ATOM 462 NE2 HIS A 31 -4.354 5.698 -3.029 1.00 0.00 N ATOM 0 H HIS A 31 -3.767 3.073 0.237 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.971 1.186 -0.240 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.815 2.631 -2.043 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.906 3.436 -0.489 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.141 5.375 -0.030 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.232 3.912 -3.950 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.867 7.045 -1.447 1.00 0.00 H new ATOM 471 N CYS A 32 -4.830 0.277 -2.248 1.00 0.00 N ATOM 472 CA CYS A 32 -4.086 -0.370 -3.309 1.00 0.00 C ATOM 473 C CYS A 32 -4.647 0.101 -4.645 1.00 0.00 C ATOM 474 O CYS A 32 -5.862 0.082 -4.853 1.00 0.00 O ATOM 475 CB CYS A 32 -4.197 -1.889 -3.176 1.00 0.00 C ATOM 476 SG CYS A 32 -3.250 -2.824 -4.417 1.00 0.00 S ATOM 0 H CYS A 32 -5.682 -0.212 -1.972 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.030 -0.107 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.857 -2.180 -2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.247 -2.172 -3.249 1.00 0.00 H new ATOM 481 N GLY A 33 -3.783 0.552 -5.539 1.00 0.00 N ATOM 482 CA GLY A 33 -4.258 1.039 -6.816 1.00 0.00 C ATOM 483 C GLY A 33 -3.165 1.159 -7.850 1.00 0.00 C ATOM 484 O GLY A 33 -2.383 0.226 -8.042 1.00 0.00 O ATOM 0 H GLY A 33 -2.772 0.590 -5.407 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -5.030 0.367 -7.189 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.725 2.014 -6.675 1.00 0.00 H new ATOM 488 N SER A 34 -3.123 2.304 -8.526 1.00 0.00 N ATOM 489 CA SER A 34 -2.139 2.554 -9.570 1.00 0.00 C ATOM 490 C SER A 34 -2.459 1.672 -10.785 1.00 0.00 C ATOM 491 O SER A 34 -3.631 1.493 -11.125 1.00 0.00 O ATOM 492 CB SER A 34 -0.721 2.301 -9.032 1.00 0.00 C ATOM 493 OG SER A 34 0.280 2.594 -9.990 1.00 0.00 O ATOM 0 H SER A 34 -3.767 3.079 -8.366 1.00 0.00 H new ATOM 0 HA SER A 34 -2.183 3.597 -9.885 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.559 2.910 -8.143 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.632 1.259 -8.725 1.00 0.00 H new ATOM 0 HG SER A 34 0.639 3.490 -9.824 1.00 0.00 H new ATOM 499 N PHE A 35 -1.441 1.133 -11.436 1.00 0.00 N ATOM 500 CA PHE A 35 -1.648 0.287 -12.602 1.00 0.00 C ATOM 501 C PHE A 35 -2.005 -1.139 -12.184 1.00 0.00 C ATOM 502 O PHE A 35 -1.125 -1.934 -11.848 1.00 0.00 O ATOM 503 CB PHE A 35 -0.393 0.290 -13.482 1.00 0.00 C ATOM 504 CG PHE A 35 -0.601 -0.312 -14.845 1.00 0.00 C ATOM 505 CD1 PHE A 35 -1.758 -0.056 -15.564 1.00 0.00 C ATOM 506 CD2 PHE A 35 0.365 -1.130 -15.409 1.00 0.00 C ATOM 507 CE1 PHE A 35 -1.948 -0.604 -16.817 1.00 0.00 C ATOM 508 CE2 PHE A 35 0.179 -1.681 -16.663 1.00 0.00 C ATOM 509 CZ PHE A 35 -0.979 -1.418 -17.368 1.00 0.00 C ATOM 0 H PHE A 35 -0.463 1.266 -11.178 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.483 0.688 -13.176 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.046 1.317 -13.598 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.398 -0.258 -12.971 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.520 0.580 -15.139 1.00 0.00 H new ATOM 0 HD2 PHE A 35 1.273 -1.339 -14.863 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.855 -0.396 -17.366 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.939 -2.317 -17.091 1.00 0.00 H new ATOM 0 HZ PHE A 35 -1.126 -1.848 -18.348 1.00 0.00 H new ATOM 519 N ALA A 36 -3.301 -1.447 -12.215 1.00 0.00 N ATOM 520 CA ALA A 36 -3.813 -2.770 -11.851 1.00 0.00 C ATOM 521 C ALA A 36 -3.417 -3.163 -10.428 1.00 0.00 C ATOM 522 O ALA A 36 -2.771 -4.194 -10.220 1.00 0.00 O ATOM 523 CB ALA A 36 -3.350 -3.820 -12.853 1.00 0.00 C ATOM 0 H ALA A 36 -4.027 -0.787 -12.493 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.901 -2.719 -11.881 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.741 -4.796 -12.564 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.716 -3.561 -13.846 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.261 -3.855 -12.866 1.00 0.00 H new ATOM 529 N ASN A 37 -3.827 -2.329 -9.466 1.00 0.00 N ATOM 530 CA ASN A 37 -3.565 -2.527 -8.029 1.00 0.00 C ATOM 531 C ASN A 37 -2.147 -3.031 -7.746 1.00 0.00 C ATOM 532 O ASN A 37 -1.943 -4.031 -7.054 1.00 0.00 O ATOM 533 CB ASN A 37 -4.631 -3.433 -7.379 1.00 0.00 C ATOM 534 CG ASN A 37 -4.801 -4.790 -8.039 1.00 0.00 C ATOM 535 OD1 ASN A 37 -5.945 -4.996 -8.670 1.00 0.00 O flip ATOM 536 ND2 ASN A 37 -3.920 -5.649 -7.982 1.00 0.00 N flip ATOM 0 H ASN A 37 -4.360 -1.482 -9.664 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.637 -1.543 -7.565 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.370 -3.584 -6.332 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.589 -2.913 -7.397 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.050 -5.455 -7.486 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.061 -6.554 -8.430 1.00 0.00 H new ATOM 543 N VAL A 38 -1.167 -2.317 -8.280 1.00 0.00 N ATOM 544 CA VAL A 38 0.226 -2.680 -8.084 1.00 0.00 C ATOM 545 C VAL A 38 0.866 -1.873 -6.949 1.00 0.00 C ATOM 546 O VAL A 38 1.590 -2.422 -6.126 1.00 0.00 O ATOM 547 CB VAL A 38 1.049 -2.508 -9.388 1.00 0.00 C ATOM 548 CG1 VAL A 38 1.058 -1.060 -9.860 1.00 0.00 C ATOM 549 CG2 VAL A 38 2.471 -3.016 -9.204 1.00 0.00 C ATOM 0 H VAL A 38 -1.312 -1.484 -8.851 1.00 0.00 H new ATOM 0 HA VAL A 38 0.239 -3.734 -7.805 1.00 0.00 H new ATOM 0 HB VAL A 38 0.564 -3.107 -10.159 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.644 -0.979 -10.775 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.036 -0.734 -10.054 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.500 -0.429 -9.089 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.027 -2.884 -10.132 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.958 -2.455 -8.406 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.448 -4.074 -8.941 1.00 0.00 H new ATOM 559 N ASN A 39 0.608 -0.569 -6.912 1.00 0.00 N ATOM 560 CA ASN A 39 1.186 0.296 -5.884 1.00 0.00 C ATOM 561 C ASN A 39 0.253 0.484 -4.694 1.00 0.00 C ATOM 562 O ASN A 39 -0.954 0.686 -4.856 1.00 0.00 O ATOM 563 CB ASN A 39 1.556 1.662 -6.471 1.00 0.00 C ATOM 564 CG ASN A 39 2.818 1.625 -7.317 1.00 0.00 C ATOM 565 OD1 ASN A 39 3.899 1.292 -6.831 1.00 0.00 O ATOM 566 ND2 ASN A 39 2.693 1.980 -8.588 1.00 0.00 N ATOM 0 H ASN A 39 0.005 -0.088 -7.579 1.00 0.00 H new ATOM 0 HA ASN A 39 2.087 -0.202 -5.525 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.728 2.026 -7.080 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.691 2.376 -5.658 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.510 1.983 -9.199 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.780 2.250 -8.955 1.00 0.00 H new ATOM 573 N CYS A 40 0.834 0.440 -3.502 1.00 0.00 N ATOM 574 CA CYS A 40 0.091 0.627 -2.262 1.00 0.00 C ATOM 575 C CYS A 40 0.372 2.012 -1.693 1.00 0.00 C ATOM 576 O CYS A 40 1.518 2.333 -1.367 1.00 0.00 O ATOM 577 CB CYS A 40 0.488 -0.444 -1.243 1.00 0.00 C ATOM 578 SG CYS A 40 0.035 -0.045 0.476 1.00 0.00 S ATOM 0 H CYS A 40 1.831 0.274 -3.367 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.975 0.536 -2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.017 -1.387 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.566 -0.598 -1.296 1.00 0.00 H new ATOM 583 N TRP A 41 -0.660 2.836 -1.574 1.00 0.00 N ATOM 584 CA TRP A 41 -0.484 4.178 -1.046 1.00 0.00 C ATOM 585 C TRP A 41 -1.209 4.361 0.274 1.00 0.00 C ATOM 586 O TRP A 41 -2.427 4.189 0.361 1.00 0.00 O ATOM 587 CB TRP A 41 -0.968 5.236 -2.041 1.00 0.00 C ATOM 588 CG TRP A 41 -0.164 5.290 -3.297 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.219 4.438 -4.365 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.836 6.250 -3.602 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.689 4.829 -5.320 1.00 0.00 N ATOM 592 CE2 TRP A 41 1.352 5.939 -4.870 1.00 0.00 C ATOM 593 CE3 TRP A 41 1.341 7.346 -2.917 1.00 0.00 C ATOM 594 CZ2 TRP A 41 2.356 6.696 -5.466 1.00 0.00 C ATOM 595 CZ3 TRP A 41 2.331 8.093 -3.500 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.834 7.769 -4.766 1.00 0.00 C ATOM 0 H TRP A 41 -1.618 2.600 -1.834 1.00 0.00 H new ATOM 0 HA TRP A 41 0.585 4.309 -0.879 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.009 5.034 -2.295 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -0.941 6.214 -1.560 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.877 3.586 -4.446 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.843 4.368 -6.217 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.960 7.606 -1.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.742 6.446 -6.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.731 8.947 -2.973 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.614 8.378 -5.198 1.00 0.00 H new ATOM 607 N CYS A 42 -0.453 4.733 1.290 1.00 0.00 N ATOM 608 CA CYS A 42 -0.998 4.973 2.611 1.00 0.00 C ATOM 609 C CYS A 42 -1.740 6.298 2.632 1.00 0.00 C ATOM 610 O CYS A 42 -1.270 7.286 2.057 1.00 0.00 O ATOM 611 CB CYS A 42 0.121 4.997 3.648 1.00 0.00 C ATOM 612 SG CYS A 42 1.260 3.586 3.543 1.00 0.00 S ATOM 0 H CYS A 42 0.555 4.877 1.222 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.691 4.167 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.690 5.919 3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.322 5.020 4.644 1.00 0.00 H new ATOM 617 N GLU A 43 -2.887 6.321 3.291 1.00 0.00 N ATOM 618 CA GLU A 43 -3.682 7.534 3.386 1.00 0.00 C ATOM 619 C GLU A 43 -2.951 8.587 4.203 1.00 0.00 C ATOM 620 O GLU A 43 -2.668 8.381 5.387 1.00 0.00 O ATOM 621 CB GLU A 43 -5.036 7.239 4.028 1.00 0.00 C ATOM 622 CG GLU A 43 -5.958 6.404 3.161 1.00 0.00 C ATOM 623 CD GLU A 43 -6.404 7.137 1.921 1.00 0.00 C ATOM 624 OE1 GLU A 43 -6.926 8.264 2.044 1.00 0.00 O ATOM 625 OE2 GLU A 43 -6.243 6.587 0.819 1.00 0.00 O ATOM 0 H GLU A 43 -3.288 5.514 3.768 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.842 7.913 2.377 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.874 6.721 4.973 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.529 8.182 4.262 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.447 5.485 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.833 6.113 3.742 1.00 0.00 H new ATOM 632 N THR A 44 -2.659 9.709 3.568 1.00 0.00 N ATOM 633 CA THR A 44 -1.972 10.808 4.217 1.00 0.00 C ATOM 634 C THR A 44 -1.980 12.016 3.282 1.00 0.00 C ATOM 635 O THR A 44 -2.096 11.804 2.054 1.00 0.00 O ATOM 636 CB THR A 44 -0.522 10.420 4.608 1.00 0.00 C ATOM 637 OG1 THR A 44 -0.089 11.181 5.743 1.00 0.00 O ATOM 638 CG2 THR A 44 0.453 10.631 3.457 1.00 0.00 C ATOM 639 OXT THR A 44 -1.912 13.165 3.766 1.00 0.00 O ATOM 0 H THR A 44 -2.892 9.882 2.590 1.00 0.00 H new ATOM 0 HA THR A 44 -2.493 11.057 5.141 1.00 0.00 H new ATOM 0 HB THR A 44 -0.531 9.359 4.857 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.827 10.924 5.979 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.457 10.347 3.774 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.153 10.016 2.608 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.448 11.681 3.164 1.00 0.00 H new