USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 347 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 23 ASN : amide:sc= -0.0104 K(o=0.48,f=-5.7!) USER MOD Set 1.2: A 27 ASN : amide:sc= 0.487 K(o=0.48,f=-2.5!) USER MOD Set 2.1: A 18 ASN : amide:sc= 1.61 K(o=4.9,f=-3) USER MOD Set 2.2: A 22 LYS NZ :NH3+ 148:sc= 2.35 (180deg=0.508) USER MOD Set 2.3: A 35 SER OG : rot 120:sc= 0.981 USER MOD Set 3.1: A 17 ASN : amide:sc= 1.43 K(o=2.2,f=-6.4!) USER MOD Set 3.2: A 19 ASN : amide:sc= 0.802 K(o=2.2,f=0.67) USER MOD Set 4.1: A 10 THR OG1 : rot 146:sc= 1.18 USER MOD Set 4.2: A 24 GLN : amide:sc= 0.702 K(o=1.9,f=0.82!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0956 USER MOD Single : A 12 SER OG : rot 73:sc= 0.329 USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 1.57 (180deg=0.642) USER MOD Single : A 33 HIS : no HD1:sc= -0.274 K(o=-0.27,f=-1.3) USER MOD Single : A 37 ASN : amide:sc= -0.233 K(o=-0.23,f=-2.5!) USER MOD Single : A 38 TYR OH : rot -21:sc= 1.21 USER MOD Single : A 43 HIS : no HE2:sc= 1.01 K(o=1,f=-3!) USER MOD Single : A 44 LYS NZ :NH3+ 145:sc= 2.84 (180deg=0.724) USER MOD Single : A 48 TYR OH : rot -144:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 1.552 2.777 2.341 1.00 1.00 N ATOM 38 CA LEU A 3 1.268 3.737 1.288 1.00 1.00 C ATOM 39 C LEU A 3 2.018 3.372 0.004 1.00 1.00 C ATOM 40 O LEU A 3 2.955 2.576 0.034 1.00 1.00 O ATOM 41 CB LEU A 3 1.665 5.139 1.757 1.00 1.00 C ATOM 42 CG LEU A 3 0.929 5.592 3.033 1.00 1.00 C ATOM 43 CD1 LEU A 3 1.900 6.290 3.993 1.00 1.00 C ATOM 44 CD2 LEU A 3 -0.226 6.533 2.713 1.00 1.00 C ATOM 0 HA LEU A 3 0.200 3.718 1.070 1.00 1.00 H new ATOM 0 HB2 LEU A 3 2.739 5.162 1.939 1.00 1.00 H new ATOM 0 HB3 LEU A 3 1.462 5.852 0.958 1.00 1.00 H new ATOM 0 HG LEU A 3 0.524 4.698 3.506 1.00 1.00 H new ATOM 0 HD11 LEU A 3 1.364 6.603 4.889 1.00 1.00 H new ATOM 0 HD12 LEU A 3 2.697 5.600 4.270 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.331 7.164 3.504 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -0.720 6.830 3.638 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.156 7.418 2.205 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.941 6.024 2.067 1.00 1.00 H new ATOM 56 N CYS A 4 1.622 3.982 -1.116 1.00 1.00 N ATOM 57 CA CYS A 4 2.339 3.929 -2.385 1.00 1.00 C ATOM 58 C CYS A 4 2.578 5.364 -2.838 1.00 1.00 C ATOM 59 O CYS A 4 1.733 6.233 -2.612 1.00 1.00 O ATOM 60 CB CYS A 4 1.568 3.151 -3.458 1.00 1.00 C ATOM 61 SG CYS A 4 1.456 1.363 -3.224 1.00 1.00 S ATOM 0 H CYS A 4 0.770 4.541 -1.163 1.00 1.00 H new ATOM 0 HA CYS A 4 3.281 3.400 -2.242 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.556 3.553 -3.512 1.00 1.00 H new ATOM 0 HB3 CYS A 4 2.038 3.341 -4.423 1.00 1.00 H new ATOM 66 N GLU A 5 3.742 5.600 -3.445 1.00 1.00 N ATOM 67 CA GLU A 5 4.219 6.914 -3.838 1.00 1.00 C ATOM 68 C GLU A 5 3.723 7.264 -5.242 1.00 1.00 C ATOM 69 O GLU A 5 4.180 6.668 -6.214 1.00 1.00 O ATOM 70 CB GLU A 5 5.755 6.909 -3.803 1.00 1.00 C ATOM 71 CG GLU A 5 6.271 6.778 -2.365 1.00 1.00 C ATOM 72 CD GLU A 5 7.792 6.853 -2.280 1.00 1.00 C ATOM 73 OE1 GLU A 5 8.321 7.634 -1.492 1.00 1.00 O ATOM 74 OE2 GLU A 5 8.482 6.022 -3.107 1.00 1.00 O ATOM 0 H GLU A 5 4.395 4.853 -3.681 1.00 1.00 H new ATOM 0 HA GLU A 5 3.835 7.665 -3.148 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.133 6.083 -4.406 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.136 7.829 -4.247 1.00 1.00 H new ATOM 0 HG2 GLU A 5 5.837 7.569 -1.753 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.933 5.830 -1.946 1.00 1.00 H new ATOM 82 N ARG A 6 2.816 8.237 -5.349 1.00 1.00 N ATOM 83 CA ARG A 6 2.416 8.838 -6.610 1.00 1.00 C ATOM 84 C ARG A 6 3.183 10.156 -6.764 1.00 1.00 C ATOM 85 O ARG A 6 3.020 11.041 -5.922 1.00 1.00 O ATOM 86 CB ARG A 6 0.901 9.119 -6.619 1.00 1.00 C ATOM 87 CG ARG A 6 0.421 9.695 -7.962 1.00 1.00 C ATOM 88 CD ARG A 6 0.443 8.686 -9.119 1.00 1.00 C ATOM 89 NE ARG A 6 0.141 9.373 -10.381 1.00 1.00 N ATOM 90 CZ ARG A 6 0.320 8.894 -11.619 1.00 1.00 C ATOM 91 NH1 ARG A 6 0.586 7.597 -11.806 1.00 1.00 N ATOM 92 NH2 ARG A 6 0.236 9.734 -12.651 1.00 1.00 N ATOM 0 H ARG A 6 2.333 8.633 -4.542 1.00 1.00 H new ATOM 0 HA ARG A 6 2.640 8.159 -7.433 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.361 8.196 -6.409 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.659 9.819 -5.819 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -0.595 10.072 -7.842 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.048 10.547 -8.225 1.00 1.00 H new ATOM 0 HD2 ARG A 6 1.421 8.208 -9.179 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -0.287 7.897 -8.940 1.00 1.00 H new ATOM 0 HE ARG A 6 -0.246 10.314 -10.307 1.00 1.00 H new ATOM 0 HH11 ARG A 6 0.653 6.969 -11.005 1.00 1.00 H new ATOM 0 HH12 ARG A 6 0.722 7.235 -12.750 1.00 1.00 H new ATOM 0 HH21 ARG A 6 0.039 10.722 -12.490 1.00 1.00 H new ATOM 0 HH22 ARG A 6 0.369 9.389 -13.602 1.00 1.00 H new ATOM 106 N PRO A 7 4.012 10.318 -7.809 1.00 1.00 N ATOM 107 CA PRO A 7 4.583 11.610 -8.145 1.00 1.00 C ATOM 108 C PRO A 7 3.478 12.480 -8.758 1.00 1.00 C ATOM 109 O PRO A 7 2.910 13.347 -8.098 1.00 1.00 O ATOM 110 CB PRO A 7 5.758 11.336 -9.103 1.00 1.00 C ATOM 111 CG PRO A 7 5.957 9.819 -9.044 1.00 1.00 C ATOM 112 CD PRO A 7 4.591 9.274 -8.634 1.00 1.00 C ATOM 0 HA PRO A 7 4.966 12.156 -7.283 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.529 11.667 -10.116 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.657 11.867 -8.790 1.00 1.00 H new ATOM 0 HG2 PRO A 7 6.270 9.421 -10.009 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.727 9.547 -8.322 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.969 9.067 -9.505 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.687 8.339 -8.081 1.00 1.00 H new ATOM 120 N SER A 8 3.122 12.236 -10.024 1.00 1.00 N ATOM 121 CA SER A 8 2.189 13.089 -10.729 1.00 1.00 C ATOM 122 C SER A 8 0.761 12.704 -10.362 1.00 1.00 C ATOM 123 O SER A 8 0.084 11.991 -11.106 1.00 1.00 O ATOM 124 CB SER A 8 2.467 12.931 -12.229 1.00 1.00 C ATOM 125 OG SER A 8 2.757 11.571 -12.528 1.00 1.00 O ATOM 0 H SER A 8 3.472 11.451 -10.573 1.00 1.00 H new ATOM 0 HA SER A 8 2.312 14.136 -10.452 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.603 13.262 -12.805 1.00 1.00 H new ATOM 0 HB3 SER A 8 3.306 13.563 -12.521 1.00 1.00 H new ATOM 0 HG SER A 8 2.932 11.477 -13.488 1.00 1.00 H new ATOM 131 N GLY A 9 0.298 13.208 -9.221 1.00 1.00 N ATOM 132 CA GLY A 9 -1.095 13.143 -8.815 1.00 1.00 C ATOM 133 C GLY A 9 -1.712 14.460 -9.257 1.00 1.00 C ATOM 134 O GLY A 9 -2.077 14.621 -10.417 1.00 1.00 O ATOM 0 H GLY A 9 0.895 13.681 -8.543 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.600 12.297 -9.282 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -1.183 13.011 -7.737 1.00 1.00 H new ATOM 138 N THR A 10 -1.758 15.427 -8.342 1.00 1.00 N ATOM 139 CA THR A 10 -2.096 16.801 -8.652 1.00 1.00 C ATOM 140 C THR A 10 -0.803 17.476 -9.113 1.00 1.00 C ATOM 141 O THR A 10 -0.621 17.760 -10.297 1.00 1.00 O ATOM 142 CB THR A 10 -2.683 17.466 -7.395 1.00 1.00 C ATOM 143 OG1 THR A 10 -1.927 17.113 -6.243 1.00 1.00 O ATOM 144 CG2 THR A 10 -4.135 17.032 -7.177 1.00 1.00 C ATOM 0 H THR A 10 -1.558 15.269 -7.354 1.00 1.00 H new ATOM 0 HA THR A 10 -2.847 16.882 -9.438 1.00 1.00 H new ATOM 0 HB THR A 10 -2.643 18.545 -7.546 1.00 1.00 H new ATOM 0 HG1 THR A 10 -1.917 17.865 -5.615 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.529 17.515 -6.283 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.735 17.322 -8.040 1.00 1.00 H new ATOM 0 HG23 THR A 10 -4.177 15.950 -7.053 1.00 1.00 H new ATOM 152 N TRP A 11 0.107 17.700 -8.159 1.00 1.00 N ATOM 153 CA TRP A 11 1.352 18.437 -8.343 1.00 1.00 C ATOM 154 C TRP A 11 2.335 17.689 -9.251 1.00 1.00 C ATOM 155 O TRP A 11 3.365 17.177 -8.816 1.00 1.00 O ATOM 156 CB TRP A 11 1.962 18.753 -6.974 1.00 1.00 C ATOM 157 CG TRP A 11 2.926 19.904 -6.930 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.971 20.128 -7.759 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.925 21.020 -5.998 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.602 21.304 -7.418 1.00 1.00 N ATOM 161 CE2 TRP A 11 4.012 21.884 -6.315 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.116 21.379 -4.904 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.296 23.034 -5.561 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.380 22.533 -4.150 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.486 23.340 -4.458 1.00 1.00 C ATOM 0 H TRP A 11 -0.012 17.359 -7.205 1.00 1.00 H new ATOM 0 HA TRP A 11 1.131 19.375 -8.853 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.150 18.958 -6.276 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.475 17.862 -6.613 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.267 19.479 -8.570 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.401 21.695 -7.916 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.276 20.754 -4.639 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.125 23.673 -5.826 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 1.730 22.801 -3.330 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.714 24.199 -3.844 1.00 1.00 H new ATOM 176 N SER A 12 2.049 17.685 -10.546 1.00 1.00 N ATOM 177 CA SER A 12 2.824 16.954 -11.529 1.00 1.00 C ATOM 178 C SER A 12 3.954 17.842 -12.044 1.00 1.00 C ATOM 179 O SER A 12 3.985 18.192 -13.221 1.00 1.00 O ATOM 180 CB SER A 12 1.869 16.504 -12.640 1.00 1.00 C ATOM 181 OG SER A 12 0.810 15.754 -12.068 1.00 1.00 O ATOM 0 H SER A 12 1.262 18.197 -10.944 1.00 1.00 H new ATOM 0 HA SER A 12 3.291 16.068 -11.099 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.473 17.371 -13.169 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.404 15.900 -13.373 1.00 1.00 H new ATOM 0 HG SER A 12 0.205 16.357 -11.587 1.00 1.00 H new ATOM 187 N GLY A 13 4.885 18.207 -11.156 1.00 1.00 N ATOM 188 CA GLY A 13 5.995 19.076 -11.510 1.00 1.00 C ATOM 189 C GLY A 13 6.933 19.323 -10.330 1.00 1.00 C ATOM 190 O GLY A 13 6.785 18.723 -9.264 1.00 1.00 O ATOM 0 H GLY A 13 4.884 17.907 -10.181 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.556 18.630 -12.331 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.608 20.029 -11.870 1.00 1.00 H new ATOM 194 N VAL A 14 7.903 20.219 -10.540 1.00 1.00 N ATOM 195 CA VAL A 14 8.828 20.673 -9.509 1.00 1.00 C ATOM 196 C VAL A 14 8.025 21.405 -8.429 1.00 1.00 C ATOM 197 O VAL A 14 6.991 22.003 -8.730 1.00 1.00 O ATOM 198 CB VAL A 14 9.900 21.593 -10.130 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.993 22.002 -9.133 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.587 20.927 -11.331 1.00 1.00 C ATOM 0 H VAL A 14 8.066 20.653 -11.448 1.00 1.00 H new ATOM 0 HA VAL A 14 9.344 19.825 -9.059 1.00 1.00 H new ATOM 0 HB VAL A 14 9.357 22.484 -10.445 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.716 22.648 -9.631 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.542 22.538 -8.298 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.498 21.111 -8.761 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.336 21.604 -11.743 1.00 1.00 H new ATOM 0 HG22 VAL A 14 11.070 20.004 -11.008 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.844 20.700 -12.095 1.00 1.00 H new ATOM 210 N CYS A 15 8.481 21.348 -7.177 1.00 1.00 N ATOM 211 CA CYS A 15 7.790 21.936 -6.038 1.00 1.00 C ATOM 212 C CYS A 15 8.699 22.761 -5.134 1.00 1.00 C ATOM 213 O CYS A 15 8.350 23.885 -4.780 1.00 1.00 O ATOM 214 CB CYS A 15 7.123 20.847 -5.200 1.00 1.00 C ATOM 215 SG CYS A 15 8.182 19.555 -4.579 1.00 1.00 S ATOM 0 H CYS A 15 9.354 20.884 -6.926 1.00 1.00 H new ATOM 0 HA CYS A 15 7.046 22.612 -6.460 1.00 1.00 H new ATOM 0 HB2 CYS A 15 6.633 21.323 -4.351 1.00 1.00 H new ATOM 0 HB3 CYS A 15 6.340 20.386 -5.802 1.00 1.00 H new ATOM 220 N GLY A 16 9.828 22.199 -4.700 1.00 1.00 N ATOM 221 CA GLY A 16 10.660 22.786 -3.655 1.00 1.00 C ATOM 222 C GLY A 16 9.977 22.720 -2.282 1.00 1.00 C ATOM 223 O GLY A 16 10.443 22.042 -1.365 1.00 1.00 O ATOM 0 H GLY A 16 10.191 21.319 -5.067 1.00 1.00 H new ATOM 0 HA2 GLY A 16 11.615 22.262 -3.612 1.00 1.00 H new ATOM 0 HA3 GLY A 16 10.878 23.825 -3.904 1.00 1.00 H new ATOM 227 N ASN A 17 8.878 23.456 -2.126 1.00 1.00 N ATOM 228 CA ASN A 17 8.226 23.682 -0.843 1.00 1.00 C ATOM 229 C ASN A 17 7.443 22.449 -0.381 1.00 1.00 C ATOM 230 O ASN A 17 6.243 22.325 -0.623 1.00 1.00 O ATOM 231 CB ASN A 17 7.350 24.941 -0.893 1.00 1.00 C ATOM 232 CG ASN A 17 6.912 25.338 0.514 1.00 1.00 C ATOM 233 OD1 ASN A 17 5.840 24.966 0.981 1.00 1.00 O ATOM 234 ND2 ASN A 17 7.750 26.083 1.228 1.00 1.00 N ATOM 0 H ASN A 17 8.409 23.920 -2.904 1.00 1.00 H new ATOM 0 HA ASN A 17 9.001 23.853 -0.096 1.00 1.00 H new ATOM 0 HB2 ASN A 17 7.904 25.759 -1.353 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.474 24.758 -1.516 1.00 1.00 H new ATOM 0 HD21 ASN A 17 7.506 26.355 2.180 1.00 1.00 H new ATOM 0 HD22 ASN A 17 8.637 26.383 0.823 1.00 1.00 H new ATOM 241 N ASN A 18 8.150 21.553 0.313 1.00 1.00 N ATOM 242 CA ASN A 18 7.643 20.343 0.964 1.00 1.00 C ATOM 243 C ASN A 18 6.238 20.524 1.539 1.00 1.00 C ATOM 244 O ASN A 18 5.314 19.786 1.215 1.00 1.00 O ATOM 245 CB ASN A 18 8.628 19.942 2.071 1.00 1.00 C ATOM 246 CG ASN A 18 8.389 18.507 2.517 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.416 18.204 3.206 1.00 1.00 O ATOM 248 ND2 ASN A 18 9.261 17.606 2.084 1.00 1.00 N ATOM 0 H ASN A 18 9.156 21.661 0.443 1.00 1.00 H new ATOM 0 HA ASN A 18 7.564 19.557 0.213 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.651 20.049 1.710 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.519 20.614 2.922 1.00 1.00 H new ATOM 0 HD21 ASN A 18 9.137 16.622 2.321 1.00 1.00 H new ATOM 0 HD22 ASN A 18 10.055 17.898 1.515 1.00 1.00 H new ATOM 255 N ASN A 19 6.118 21.526 2.402 1.00 1.00 N ATOM 256 CA ASN A 19 4.894 22.008 3.033 1.00 1.00 C ATOM 257 C ASN A 19 3.756 22.190 2.024 1.00 1.00 C ATOM 258 O ASN A 19 2.661 21.672 2.229 1.00 1.00 O ATOM 259 CB ASN A 19 5.205 23.310 3.790 1.00 1.00 C ATOM 260 CG ASN A 19 3.981 24.213 3.939 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.193 24.053 4.864 1.00 1.00 O ATOM 262 ND2 ASN A 19 3.815 25.163 3.023 1.00 1.00 N ATOM 0 H ASN A 19 6.933 22.062 2.701 1.00 1.00 H new ATOM 0 HA ASN A 19 4.542 21.258 3.741 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.594 23.066 4.779 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.990 23.853 3.263 1.00 1.00 H new ATOM 0 HD21 ASN A 19 3.011 25.788 3.077 1.00 1.00 H new ATOM 0 HD22 ASN A 19 4.492 25.266 2.267 1.00 1.00 H new ATOM 269 N ALA A 20 3.995 22.944 0.953 1.00 1.00 N ATOM 270 CA ALA A 20 2.954 23.245 -0.018 1.00 1.00 C ATOM 271 C ALA A 20 2.569 21.970 -0.751 1.00 1.00 C ATOM 272 O ALA A 20 1.385 21.662 -0.856 1.00 1.00 O ATOM 273 CB ALA A 20 3.404 24.323 -1.003 1.00 1.00 C ATOM 0 H ALA A 20 4.903 23.357 0.739 1.00 1.00 H new ATOM 0 HA ALA A 20 2.084 23.636 0.510 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.603 24.523 -1.714 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.643 25.237 -0.458 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.288 23.979 -1.540 1.00 1.00 H new ATOM 279 N CYS A 21 3.571 21.230 -1.239 1.00 1.00 N ATOM 280 CA CYS A 21 3.354 19.948 -1.906 1.00 1.00 C ATOM 281 C CYS A 21 2.453 19.058 -1.056 1.00 1.00 C ATOM 282 O CYS A 21 1.400 18.606 -1.503 1.00 1.00 O ATOM 283 CB CYS A 21 4.690 19.253 -2.175 1.00 1.00 C ATOM 284 SG CYS A 21 4.645 17.442 -2.277 1.00 1.00 S ATOM 0 H CYS A 21 4.552 21.505 -1.181 1.00 1.00 H new ATOM 0 HA CYS A 21 2.862 20.131 -2.861 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.095 19.639 -3.111 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.388 19.534 -1.386 1.00 1.00 H new ATOM 289 N LYS A 22 2.878 18.853 0.190 1.00 1.00 N ATOM 290 CA LYS A 22 2.170 18.098 1.199 1.00 1.00 C ATOM 291 C LYS A 22 0.731 18.578 1.298 1.00 1.00 C ATOM 292 O LYS A 22 -0.192 17.815 1.014 1.00 1.00 O ATOM 293 CB LYS A 22 2.923 18.270 2.526 1.00 1.00 C ATOM 294 CG LYS A 22 2.284 17.554 3.721 1.00 1.00 C ATOM 295 CD LYS A 22 2.995 17.870 5.054 1.00 1.00 C ATOM 296 CE LYS A 22 4.511 18.140 4.980 1.00 1.00 C ATOM 297 NZ LYS A 22 5.291 17.002 4.460 1.00 1.00 N ATOM 0 H LYS A 22 3.764 19.228 0.529 1.00 1.00 H new ATOM 0 HA LYS A 22 2.133 17.040 0.941 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.941 17.902 2.401 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.994 19.334 2.753 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.236 17.844 3.795 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.305 16.478 3.549 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.515 18.742 5.498 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.830 17.035 5.734 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.686 19.009 4.346 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.875 18.394 5.976 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.118 17.357 3.940 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.609 16.408 5.252 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.696 16.437 3.821 1.00 1.00 H new ATOM 311 N ASN A 23 0.559 19.829 1.734 1.00 1.00 N ATOM 312 CA ASN A 23 -0.747 20.394 2.010 1.00 1.00 C ATOM 313 C ASN A 23 -1.621 20.222 0.778 1.00 1.00 C ATOM 314 O ASN A 23 -2.605 19.493 0.823 1.00 1.00 O ATOM 315 CB ASN A 23 -0.606 21.872 2.410 1.00 1.00 C ATOM 316 CG ASN A 23 -1.929 22.618 2.632 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.017 22.179 2.264 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.839 23.795 3.244 1.00 1.00 N ATOM 0 H ASN A 23 1.331 20.474 1.903 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.218 19.877 2.846 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.017 21.929 3.325 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -0.041 22.389 1.634 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.680 24.347 3.414 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -0.929 24.146 3.543 1.00 1.00 H new ATOM 325 N GLN A 24 -1.231 20.850 -0.334 1.00 1.00 N ATOM 326 CA GLN A 24 -1.994 20.820 -1.567 1.00 1.00 C ATOM 327 C GLN A 24 -2.375 19.391 -1.923 1.00 1.00 C ATOM 328 O GLN A 24 -3.551 19.130 -2.166 1.00 1.00 O ATOM 329 CB GLN A 24 -1.211 21.531 -2.679 1.00 1.00 C ATOM 330 CG GLN A 24 -2.034 21.700 -3.965 1.00 1.00 C ATOM 331 CD GLN A 24 -1.738 20.624 -5.008 1.00 1.00 C ATOM 332 OE1 GLN A 24 -2.301 19.532 -4.986 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.846 20.928 -5.943 1.00 1.00 N ATOM 0 H GLN A 24 -0.371 21.395 -0.396 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.930 21.363 -1.438 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.892 22.511 -2.324 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -0.307 20.964 -2.902 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -3.095 21.676 -3.717 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -1.830 22.681 -4.395 1.00 1.00 H new ATOM 0 HE21 GLN A 24 -0.393 21.842 -5.938 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.613 20.248 -6.666 1.00 1.00 H new ATOM 342 N CYS A 25 -1.418 18.458 -1.899 1.00 1.00 N ATOM 343 CA CYS A 25 -1.742 17.079 -2.207 1.00 1.00 C ATOM 344 C CYS A 25 -2.846 16.538 -1.298 1.00 1.00 C ATOM 345 O CYS A 25 -3.907 16.166 -1.793 1.00 1.00 O ATOM 346 CB CYS A 25 -0.534 16.155 -2.125 1.00 1.00 C ATOM 347 SG CYS A 25 -1.064 14.534 -2.705 1.00 1.00 S ATOM 0 H CYS A 25 -0.439 18.634 -1.674 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.095 17.090 -3.238 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.283 16.535 -2.738 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.164 16.095 -1.102 1.00 1.00 H new ATOM 352 N ILE A 26 -2.604 16.486 0.018 1.00 1.00 N ATOM 353 CA ILE A 26 -3.529 15.840 0.952 1.00 1.00 C ATOM 354 C ILE A 26 -4.830 16.635 1.110 1.00 1.00 C ATOM 355 O ILE A 26 -5.829 16.123 1.627 1.00 1.00 O ATOM 356 CB ILE A 26 -2.848 15.579 2.312 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.664 16.866 3.137 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.521 14.833 2.109 1.00 1.00 C ATOM 359 CD1 ILE A 26 -1.939 16.628 4.465 1.00 1.00 C ATOM 0 H ILE A 26 -1.775 16.884 0.458 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.803 14.874 0.528 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.512 14.943 2.897 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.103 17.591 2.548 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.641 17.306 3.337 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.052 14.656 3.077 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.711 13.879 1.618 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -0.857 15.434 1.488 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.840 17.573 5.000 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.511 15.926 5.071 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -0.949 16.216 4.270 1.00 1.00 H new ATOM 371 N ASN A 27 -4.823 17.895 0.676 1.00 1.00 N ATOM 372 CA ASN A 27 -5.957 18.796 0.724 1.00 1.00 C ATOM 373 C ASN A 27 -6.844 18.534 -0.493 1.00 1.00 C ATOM 374 O ASN A 27 -7.987 18.096 -0.335 1.00 1.00 O ATOM 375 CB ASN A 27 -5.390 20.217 0.798 1.00 1.00 C ATOM 376 CG ASN A 27 -6.404 21.320 1.035 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.586 21.183 0.739 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.922 22.433 1.583 1.00 1.00 N ATOM 0 H ASN A 27 -3.993 18.325 0.268 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.595 18.646 1.595 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.650 20.252 1.597 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.864 20.427 -0.133 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.544 23.218 1.774 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.930 22.501 1.812 1.00 1.00 H new ATOM 385 N LEU A 28 -6.300 18.724 -1.699 1.00 1.00 N ATOM 386 CA LEU A 28 -7.028 18.559 -2.951 1.00 1.00 C ATOM 387 C LEU A 28 -7.342 17.084 -3.205 1.00 1.00 C ATOM 388 O LEU A 28 -8.515 16.720 -3.276 1.00 1.00 O ATOM 389 CB LEU A 28 -6.256 19.197 -4.118 1.00 1.00 C ATOM 390 CG LEU A 28 -6.537 20.702 -4.269 1.00 1.00 C ATOM 391 CD1 LEU A 28 -6.155 21.507 -3.021 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.778 21.231 -5.490 1.00 1.00 C ATOM 0 H LEU A 28 -5.327 19.001 -1.830 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.981 19.082 -2.872 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.187 19.045 -3.966 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.522 18.688 -5.044 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.612 20.827 -4.402 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -6.376 22.561 -3.187 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.727 21.146 -2.166 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -5.090 21.386 -2.822 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.972 22.298 -5.605 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.709 21.069 -5.352 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -6.113 20.703 -6.383 1.00 1.00 H new ATOM 404 N GLU A 29 -6.323 16.221 -3.309 1.00 1.00 N ATOM 405 CA GLU A 29 -6.558 14.779 -3.329 1.00 1.00 C ATOM 406 C GLU A 29 -6.528 14.309 -1.871 1.00 1.00 C ATOM 407 O GLU A 29 -6.357 15.127 -0.973 1.00 1.00 O ATOM 408 CB GLU A 29 -5.638 14.055 -4.335 1.00 1.00 C ATOM 409 CG GLU A 29 -4.129 14.320 -4.232 1.00 1.00 C ATOM 410 CD GLU A 29 -3.366 13.837 -5.461 1.00 1.00 C ATOM 411 OE1 GLU A 29 -3.817 12.912 -6.129 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.197 14.477 -5.745 1.00 1.00 O ATOM 0 H GLU A 29 -5.343 16.495 -3.379 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.538 14.513 -3.725 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.799 12.982 -4.227 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.959 14.326 -5.341 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.959 15.389 -4.100 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.736 13.823 -3.345 1.00 1.00 H new ATOM 420 N LYS A 30 -6.825 13.041 -1.580 1.00 1.00 N ATOM 421 CA LYS A 30 -7.050 12.576 -0.203 1.00 1.00 C ATOM 422 C LYS A 30 -5.899 11.725 0.346 1.00 1.00 C ATOM 423 O LYS A 30 -6.027 11.090 1.397 1.00 1.00 O ATOM 424 CB LYS A 30 -8.454 11.972 -0.076 1.00 1.00 C ATOM 425 CG LYS A 30 -9.559 12.994 -0.436 1.00 1.00 C ATOM 426 CD LYS A 30 -10.110 13.862 0.717 1.00 1.00 C ATOM 427 CE LYS A 30 -9.120 14.726 1.523 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.361 15.707 0.716 1.00 1.00 N ATOM 0 H LYS A 30 -6.917 12.309 -2.284 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.034 13.434 0.469 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.536 11.104 -0.730 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.606 11.618 0.944 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.168 13.660 -1.205 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.393 12.450 -0.880 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.867 14.526 0.300 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -10.619 13.199 1.417 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -9.671 15.260 2.297 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -8.414 14.069 2.031 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.595 16.111 1.291 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.956 15.233 -0.116 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.998 16.468 0.405 1.00 1.00 H new ATOM 442 N ALA A 31 -4.767 11.736 -0.363 1.00 1.00 N ATOM 443 CA ALA A 31 -3.488 11.194 0.073 1.00 1.00 C ATOM 444 C ALA A 31 -3.198 11.487 1.548 1.00 1.00 C ATOM 445 O ALA A 31 -3.775 12.411 2.124 1.00 1.00 O ATOM 446 CB ALA A 31 -2.409 11.859 -0.766 1.00 1.00 C ATOM 0 H ALA A 31 -4.721 12.142 -1.297 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.510 10.111 -0.048 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.431 11.479 -0.469 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.580 11.638 -1.820 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.441 12.938 -0.611 1.00 1.00 H new ATOM 452 N ARG A 32 -2.326 10.695 2.175 1.00 1.00 N ATOM 453 CA ARG A 32 -2.090 10.793 3.611 1.00 1.00 C ATOM 454 C ARG A 32 -0.847 11.623 3.914 1.00 1.00 C ATOM 455 O ARG A 32 -0.915 12.529 4.739 1.00 1.00 O ATOM 456 CB ARG A 32 -2.017 9.402 4.249 1.00 1.00 C ATOM 457 CG ARG A 32 -3.234 8.505 3.961 1.00 1.00 C ATOM 458 CD ARG A 32 -4.551 8.960 4.615 1.00 1.00 C ATOM 459 NE ARG A 32 -5.137 10.146 3.958 1.00 1.00 N ATOM 460 CZ ARG A 32 -5.661 11.210 4.587 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.011 11.134 5.876 1.00 1.00 N ATOM 462 NH2 ARG A 32 -5.814 12.354 3.917 1.00 1.00 N ATOM 0 H ARG A 32 -1.772 9.978 1.707 1.00 1.00 H new ATOM 0 HA ARG A 32 -2.937 11.314 4.057 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.118 8.899 3.893 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.912 9.516 5.328 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.381 8.454 2.882 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -3.009 7.494 4.300 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -5.269 8.141 4.583 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -4.371 9.185 5.666 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.144 10.158 2.938 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -5.880 10.262 6.389 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.408 11.948 6.345 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.534 12.413 2.938 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.211 13.169 4.384 1.00 1.00 H new ATOM 476 N HIS A 33 0.306 11.274 3.337 1.00 1.00 N ATOM 477 CA HIS A 33 1.497 12.121 3.393 1.00 1.00 C ATOM 478 C HIS A 33 1.752 12.753 2.027 1.00 1.00 C ATOM 479 O HIS A 33 1.229 12.285 1.017 1.00 1.00 O ATOM 480 CB HIS A 33 2.737 11.348 3.865 1.00 1.00 C ATOM 481 CG HIS A 33 2.545 10.397 5.016 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.446 10.409 5.863 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.334 9.365 5.459 1.00 1.00 C ATOM 484 CE1 HIS A 33 1.569 9.356 6.687 1.00 1.00 C ATOM 485 NE2 HIS A 33 2.711 8.689 6.504 1.00 1.00 N ATOM 0 H HIS A 33 0.438 10.403 2.822 1.00 1.00 H new ATOM 0 HA HIS A 33 1.309 12.905 4.127 1.00 1.00 H new ATOM 0 HB2 HIS A 33 3.128 10.783 3.019 1.00 1.00 H new ATOM 0 HB3 HIS A 33 3.502 12.072 4.146 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.303 9.113 5.053 1.00 1.00 H new ATOM 0 HE1 HIS A 33 0.825 9.079 7.419 1.00 1.00 H new ATOM 0 HE2 HIS A 33 3.049 7.872 7.013 1.00 1.00 H new ATOM 493 N GLY A 34 2.630 13.755 1.997 1.00 1.00 N ATOM 494 CA GLY A 34 3.179 14.331 0.784 1.00 1.00 C ATOM 495 C GLY A 34 4.458 15.061 1.165 1.00 1.00 C ATOM 496 O GLY A 34 4.591 15.469 2.322 1.00 1.00 O ATOM 0 H GLY A 34 2.985 14.197 2.845 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.386 13.553 0.049 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.466 15.018 0.329 1.00 1.00 H new ATOM 500 N SER A 35 5.431 15.147 0.256 1.00 1.00 N ATOM 501 CA SER A 35 6.768 15.621 0.578 1.00 1.00 C ATOM 502 C SER A 35 7.521 15.913 -0.724 1.00 1.00 C ATOM 503 O SER A 35 7.446 15.146 -1.686 1.00 1.00 O ATOM 504 CB SER A 35 7.470 14.509 1.385 1.00 1.00 C ATOM 505 OG SER A 35 8.732 14.920 1.874 1.00 1.00 O ATOM 0 H SER A 35 5.309 14.889 -0.723 1.00 1.00 H new ATOM 0 HA SER A 35 6.739 16.539 1.166 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.836 14.214 2.222 1.00 1.00 H new ATOM 0 HB3 SER A 35 7.596 13.629 0.755 1.00 1.00 H new ATOM 0 HG SER A 35 8.736 14.870 2.853 1.00 1.00 H new ATOM 511 N CYS A 36 8.254 17.026 -0.757 1.00 1.00 N ATOM 512 CA CYS A 36 9.082 17.403 -1.892 1.00 1.00 C ATOM 513 C CYS A 36 10.399 16.646 -1.824 1.00 1.00 C ATOM 514 O CYS A 36 11.419 17.199 -1.411 1.00 1.00 O ATOM 515 CB CYS A 36 9.307 18.917 -1.951 1.00 1.00 C ATOM 516 SG CYS A 36 7.929 19.847 -2.574 1.00 1.00 S ATOM 0 H CYS A 36 8.287 17.694 0.013 1.00 1.00 H new ATOM 0 HA CYS A 36 8.563 17.132 -2.812 1.00 1.00 H new ATOM 0 HB2 CYS A 36 9.546 19.275 -0.950 1.00 1.00 H new ATOM 0 HB3 CYS A 36 10.176 19.117 -2.577 1.00 1.00 H new ATOM 521 N ASN A 37 10.376 15.381 -2.242 1.00 1.00 N ATOM 522 CA ASN A 37 11.585 14.593 -2.442 1.00 1.00 C ATOM 523 C ASN A 37 12.556 15.351 -3.349 1.00 1.00 C ATOM 524 O ASN A 37 12.116 16.107 -4.215 1.00 1.00 O ATOM 525 CB ASN A 37 11.212 13.256 -3.092 1.00 1.00 C ATOM 526 CG ASN A 37 12.433 12.504 -3.608 1.00 1.00 C ATOM 527 OD1 ASN A 37 12.549 12.241 -4.800 1.00 1.00 O ATOM 528 ND2 ASN A 37 13.374 12.185 -2.723 1.00 1.00 N ATOM 0 H ASN A 37 9.515 14.875 -2.451 1.00 1.00 H new ATOM 0 HA ASN A 37 12.065 14.414 -1.480 1.00 1.00 H new ATOM 0 HB2 ASN A 37 10.686 12.636 -2.366 1.00 1.00 H new ATOM 0 HB3 ASN A 37 10.523 13.435 -3.917 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.222 11.708 -3.030 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.248 12.418 -1.738 1.00 1.00 H new ATOM 535 N TYR A 38 13.865 15.144 -3.160 1.00 1.00 N ATOM 536 CA TYR A 38 14.860 15.671 -4.079 1.00 1.00 C ATOM 537 C TYR A 38 14.925 14.793 -5.335 1.00 1.00 C ATOM 538 O TYR A 38 13.973 14.779 -6.111 1.00 1.00 O ATOM 539 CB TYR A 38 16.218 15.903 -3.388 1.00 1.00 C ATOM 540 CG TYR A 38 17.270 16.496 -4.318 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.954 17.639 -5.077 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.431 15.762 -4.633 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.706 17.959 -6.219 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.158 16.060 -5.799 1.00 1.00 C ATOM 545 CZ TYR A 38 18.762 17.128 -6.621 1.00 1.00 C ATOM 546 OH TYR A 38 19.394 17.345 -7.808 1.00 1.00 O ATOM 0 H TYR A 38 14.251 14.615 -2.378 1.00 1.00 H new ATOM 0 HA TYR A 38 14.558 16.664 -4.410 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.077 16.570 -2.537 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.584 14.955 -2.993 1.00 1.00 H new ATOM 0 HD1 TYR A 38 16.131 18.272 -4.780 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.763 14.970 -3.978 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.471 18.846 -6.788 1.00 1.00 H new ATOM 0 HE2 TYR A 38 20.021 15.467 -6.063 1.00 1.00 H new ATOM 0 HH TYR A 38 18.812 17.868 -8.398 1.00 1.00 H new ATOM 556 N VAL A 39 16.031 14.068 -5.541 1.00 1.00 N ATOM 557 CA VAL A 39 16.373 13.361 -6.771 1.00 1.00 C ATOM 558 C VAL A 39 16.515 14.364 -7.932 1.00 1.00 C ATOM 559 O VAL A 39 15.869 15.411 -7.959 1.00 1.00 O ATOM 560 CB VAL A 39 15.390 12.202 -7.052 1.00 1.00 C ATOM 561 CG1 VAL A 39 15.724 11.453 -8.350 1.00 1.00 C ATOM 562 CG2 VAL A 39 15.432 11.191 -5.899 1.00 1.00 C ATOM 0 H VAL A 39 16.742 13.956 -4.818 1.00 1.00 H new ATOM 0 HA VAL A 39 17.344 12.880 -6.656 1.00 1.00 H new ATOM 0 HB VAL A 39 14.400 12.648 -7.151 1.00 1.00 H new ATOM 0 HG11 VAL A 39 15.004 10.649 -8.502 1.00 1.00 H new ATOM 0 HG12 VAL A 39 15.678 12.145 -9.191 1.00 1.00 H new ATOM 0 HG13 VAL A 39 16.728 11.033 -8.280 1.00 1.00 H new ATOM 0 HG21 VAL A 39 14.737 10.377 -6.104 1.00 1.00 H new ATOM 0 HG22 VAL A 39 16.441 10.791 -5.803 1.00 1.00 H new ATOM 0 HG23 VAL A 39 15.148 11.686 -4.970 1.00 1.00 H new ATOM 572 N PHE A 40 17.365 14.056 -8.910 1.00 1.00 N ATOM 573 CA PHE A 40 17.544 14.903 -10.085 1.00 1.00 C ATOM 574 C PHE A 40 16.189 15.210 -10.753 1.00 1.00 C ATOM 575 O PHE A 40 15.256 14.408 -10.648 1.00 1.00 O ATOM 576 CB PHE A 40 18.511 14.203 -11.054 1.00 1.00 C ATOM 577 CG PHE A 40 18.687 14.832 -12.424 1.00 1.00 C ATOM 578 CD1 PHE A 40 17.785 14.527 -13.463 1.00 1.00 C ATOM 579 CD2 PHE A 40 19.770 15.696 -12.673 1.00 1.00 C ATOM 580 CE1 PHE A 40 17.934 15.127 -14.725 1.00 1.00 C ATOM 581 CE2 PHE A 40 19.919 16.293 -13.937 1.00 1.00 C ATOM 582 CZ PHE A 40 18.999 16.013 -14.961 1.00 1.00 C ATOM 0 H PHE A 40 17.945 13.217 -8.910 1.00 1.00 H new ATOM 0 HA PHE A 40 17.971 15.861 -9.789 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.490 14.150 -10.577 1.00 1.00 H new ATOM 0 HB3 PHE A 40 18.168 13.178 -11.193 1.00 1.00 H new ATOM 0 HD1 PHE A 40 16.978 13.831 -13.289 1.00 1.00 H new ATOM 0 HD2 PHE A 40 20.487 15.901 -11.892 1.00 1.00 H new ATOM 0 HE1 PHE A 40 17.230 14.907 -15.514 1.00 1.00 H new ATOM 0 HE2 PHE A 40 20.742 16.968 -14.121 1.00 1.00 H new ATOM 0 HZ PHE A 40 19.110 16.478 -15.929 1.00 1.00 H new ATOM 592 N PRO A 41 16.024 16.366 -11.411 1.00 1.00 N ATOM 593 CA PRO A 41 16.943 17.488 -11.396 1.00 1.00 C ATOM 594 C PRO A 41 16.726 18.319 -10.127 1.00 1.00 C ATOM 595 O PRO A 41 17.689 18.708 -9.468 1.00 1.00 O ATOM 596 CB PRO A 41 16.613 18.282 -12.663 1.00 1.00 C ATOM 597 CG PRO A 41 15.124 18.014 -12.894 1.00 1.00 C ATOM 598 CD PRO A 41 14.915 16.609 -12.322 1.00 1.00 C ATOM 0 HA PRO A 41 17.990 17.184 -11.386 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.811 19.346 -12.530 1.00 1.00 H new ATOM 0 HB3 PRO A 41 17.214 17.950 -13.510 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.501 18.750 -12.386 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.869 18.057 -13.953 1.00 1.00 H new ATOM 0 HD2 PRO A 41 13.961 16.541 -11.799 1.00 1.00 H new ATOM 0 HD3 PRO A 41 14.896 15.865 -13.118 1.00 1.00 H new ATOM 606 N ALA A 42 15.458 18.583 -9.793 1.00 1.00 N ATOM 607 CA ALA A 42 15.031 19.476 -8.727 1.00 1.00 C ATOM 608 C ALA A 42 13.968 18.794 -7.863 1.00 1.00 C ATOM 609 O ALA A 42 13.498 17.699 -8.187 1.00 1.00 O ATOM 610 CB ALA A 42 14.493 20.765 -9.356 1.00 1.00 C ATOM 0 H ALA A 42 14.672 18.158 -10.284 1.00 1.00 H new ATOM 0 HA ALA A 42 15.873 19.720 -8.079 1.00 1.00 H new ATOM 0 HB1 ALA A 42 14.168 21.446 -8.569 1.00 1.00 H new ATOM 0 HB2 ALA A 42 15.279 21.239 -9.944 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.648 20.529 -10.003 1.00 1.00 H new ATOM 616 N HIS A 43 13.575 19.462 -6.775 1.00 1.00 N ATOM 617 CA HIS A 43 12.636 18.934 -5.797 1.00 1.00 C ATOM 618 C HIS A 43 11.267 18.713 -6.426 1.00 1.00 C ATOM 619 O HIS A 43 10.691 19.628 -7.007 1.00 1.00 O ATOM 620 CB HIS A 43 12.507 19.904 -4.626 1.00 1.00 C ATOM 621 CG HIS A 43 13.574 19.718 -3.581 1.00 1.00 C ATOM 622 ND1 HIS A 43 13.438 18.825 -2.528 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.814 20.288 -3.417 1.00 1.00 C ATOM 624 CE1 HIS A 43 14.567 18.889 -1.804 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.453 19.753 -2.303 1.00 1.00 N ATOM 0 H HIS A 43 13.909 20.399 -6.551 1.00 1.00 H new ATOM 0 HA HIS A 43 13.015 17.976 -5.440 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.551 20.926 -5.003 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.528 19.777 -4.163 1.00 1.00 H new ATOM 0 HD1 HIS A 43 12.631 18.231 -2.339 1.00 1.00 H new ATOM 0 HD2 HIS A 43 15.234 21.045 -4.063 1.00 1.00 H new ATOM 0 HE1 HIS A 43 14.740 18.304 -0.913 1.00 1.00 H new ATOM 633 N LYS A 44 10.757 17.495 -6.278 1.00 1.00 N ATOM 634 CA LYS A 44 9.575 16.975 -6.949 1.00 1.00 C ATOM 635 C LYS A 44 8.588 16.471 -5.899 1.00 1.00 C ATOM 636 O LYS A 44 8.993 15.854 -4.914 1.00 1.00 O ATOM 637 CB LYS A 44 9.995 15.871 -7.934 1.00 1.00 C ATOM 638 CG LYS A 44 10.743 14.717 -7.246 1.00 1.00 C ATOM 639 CD LYS A 44 11.274 13.665 -8.228 1.00 1.00 C ATOM 640 CE LYS A 44 12.243 14.204 -9.293 1.00 1.00 C ATOM 641 NZ LYS A 44 13.313 15.046 -8.726 1.00 1.00 N ATOM 0 H LYS A 44 11.181 16.809 -5.653 1.00 1.00 H new ATOM 0 HA LYS A 44 9.078 17.756 -7.524 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.109 15.478 -8.433 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.631 16.302 -8.707 1.00 1.00 H new ATOM 0 HG2 LYS A 44 11.577 15.124 -6.675 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.074 14.234 -6.534 1.00 1.00 H new ATOM 0 HD2 LYS A 44 11.779 12.882 -7.661 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.427 13.199 -8.731 1.00 1.00 H new ATOM 0 HE2 LYS A 44 12.692 13.365 -9.825 1.00 1.00 H new ATOM 0 HE3 LYS A 44 11.682 14.784 -10.026 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.191 14.900 -9.264 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.034 16.046 -8.783 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.469 14.786 -7.731 1.00 1.00 H new ATOM 655 N CYS A 45 7.301 16.767 -6.086 1.00 1.00 N ATOM 656 CA CYS A 45 6.291 16.444 -5.093 1.00 1.00 C ATOM 657 C CYS A 45 5.960 14.957 -5.159 1.00 1.00 C ATOM 658 O CYS A 45 5.315 14.516 -6.105 1.00 1.00 O ATOM 659 CB CYS A 45 5.039 17.291 -5.317 1.00 1.00 C ATOM 660 SG CYS A 45 3.733 17.010 -4.097 1.00 1.00 S ATOM 0 H CYS A 45 6.939 17.231 -6.919 1.00 1.00 H new ATOM 0 HA CYS A 45 6.679 16.670 -4.100 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.318 18.345 -5.300 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.644 17.082 -6.311 1.00 1.00 H new ATOM 665 N ILE A 46 6.420 14.178 -4.178 1.00 1.00 N ATOM 666 CA ILE A 46 5.991 12.798 -4.015 1.00 1.00 C ATOM 667 C ILE A 46 4.829 12.832 -3.036 1.00 1.00 C ATOM 668 O ILE A 46 4.927 13.487 -1.993 1.00 1.00 O ATOM 669 CB ILE A 46 7.138 11.917 -3.493 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.291 11.817 -4.509 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.620 10.521 -3.112 1.00 1.00 C ATOM 672 CD1 ILE A 46 7.967 11.034 -5.785 1.00 1.00 C ATOM 0 H ILE A 46 7.096 14.489 -3.481 1.00 1.00 H new ATOM 0 HA ILE A 46 5.689 12.363 -4.968 1.00 1.00 H new ATOM 0 HB ILE A 46 7.536 12.394 -2.598 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.597 12.825 -4.788 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.145 11.348 -4.021 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.447 9.914 -2.745 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.864 10.614 -2.332 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.181 10.044 -3.988 1.00 1.00 H new ATOM 0 HD11 ILE A 46 8.841 11.021 -6.436 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.693 10.012 -5.525 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.136 11.512 -6.304 1.00 1.00 H new ATOM 684 N CYS A 47 3.736 12.141 -3.364 1.00 1.00 N ATOM 685 CA CYS A 47 2.577 12.068 -2.498 1.00 1.00 C ATOM 686 C CYS A 47 2.214 10.616 -2.209 1.00 1.00 C ATOM 687 O CYS A 47 2.364 9.763 -3.076 1.00 1.00 O ATOM 688 CB CYS A 47 1.449 12.892 -3.086 1.00 1.00 C ATOM 689 SG CYS A 47 0.233 13.209 -1.814 1.00 1.00 S ATOM 0 H CYS A 47 3.638 11.621 -4.236 1.00 1.00 H new ATOM 0 HA CYS A 47 2.800 12.506 -1.525 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.835 13.832 -3.480 1.00 1.00 H new ATOM 0 HB3 CYS A 47 0.991 12.361 -3.921 1.00 1.00 H new ATOM 694 N TYR A 48 1.798 10.320 -0.974 1.00 1.00 N ATOM 695 CA TYR A 48 1.652 8.963 -0.468 1.00 1.00 C ATOM 696 C TYR A 48 0.176 8.589 -0.336 1.00 1.00 C ATOM 697 O TYR A 48 -0.531 9.162 0.501 1.00 1.00 O ATOM 698 CB TYR A 48 2.376 8.878 0.881 1.00 1.00 C ATOM 699 CG TYR A 48 3.874 9.120 0.816 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.381 10.424 0.654 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.770 8.037 0.907 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.759 10.637 0.501 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.151 8.253 0.769 1.00 1.00 C ATOM 704 CZ TYR A 48 6.638 9.542 0.497 1.00 1.00 C ATOM 705 OH TYR A 48 7.953 9.735 0.203 1.00 1.00 O ATOM 0 H TYR A 48 1.550 11.034 -0.290 1.00 1.00 H new ATOM 0 HA TYR A 48 2.095 8.251 -1.165 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.934 9.606 1.561 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.200 7.892 1.311 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.704 11.266 0.648 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.395 7.040 1.083 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.143 11.640 0.387 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.839 7.427 0.872 1.00 1.00 H new ATOM 0 HH TYR A 48 8.292 8.965 -0.299 1.00 1.00 H new ATOM 715 N PHE A 49 -0.300 7.647 -1.163 1.00 1.00 N ATOM 716 CA PHE A 49 -1.694 7.222 -1.174 1.00 1.00 C ATOM 717 C PHE A 49 -1.816 5.856 -0.486 1.00 1.00 C ATOM 718 O PHE A 49 -0.926 5.018 -0.634 1.00 1.00 O ATOM 719 CB PHE A 49 -2.238 7.096 -2.602 1.00 1.00 C ATOM 720 CG PHE A 49 -2.042 8.237 -3.586 1.00 1.00 C ATOM 721 CD1 PHE A 49 -1.633 9.518 -3.169 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.450 8.047 -4.921 1.00 1.00 C ATOM 723 CE1 PHE A 49 -1.571 10.577 -4.085 1.00 1.00 C ATOM 724 CE2 PHE A 49 -2.438 9.122 -5.826 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.981 10.383 -5.410 1.00 1.00 C ATOM 0 H PHE A 49 0.281 7.160 -1.845 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.274 7.979 -0.646 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -1.791 6.205 -3.043 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.310 6.911 -2.527 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -1.365 9.686 -2.136 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -2.773 7.071 -5.250 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -1.207 11.543 -3.769 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -2.780 8.979 -6.840 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.946 11.203 -6.112 1.00 1.00 H new ATOM 735 N PRO A 50 -2.915 5.606 0.237 1.00 1.00 N ATOM 736 CA PRO A 50 -3.161 4.385 0.988 1.00 1.00 C ATOM 737 C PRO A 50 -3.557 3.253 0.042 1.00 1.00 C ATOM 738 O PRO A 50 -4.713 2.842 -0.039 1.00 1.00 O ATOM 739 CB PRO A 50 -4.283 4.748 1.957 1.00 1.00 C ATOM 740 CG PRO A 50 -5.099 5.772 1.164 1.00 1.00 C ATOM 741 CD PRO A 50 -4.018 6.527 0.389 1.00 1.00 C ATOM 0 HA PRO A 50 -2.281 4.026 1.522 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.880 3.878 2.228 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -3.896 5.170 2.884 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.816 5.292 0.498 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -5.666 6.434 1.819 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.391 6.852 -0.582 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.707 7.422 0.927 1.00 1.00 H new ATOM 749 N CYS A 51 -2.571 2.739 -0.682 1.00 1.00 N ATOM 750 CA CYS A 51 -2.738 1.691 -1.682 1.00 1.00 C ATOM 751 C CYS A 51 -3.091 0.347 -1.034 1.00 1.00 C ATOM 752 O CYS A 51 -2.267 -0.567 -1.008 1.00 1.00 O ATOM 753 CB CYS A 51 -1.477 1.630 -2.550 1.00 1.00 C ATOM 754 SG CYS A 51 0.061 1.206 -1.697 1.00 1.00 S ATOM 755 OXT CYS A 51 -4.342 0.243 -0.507 1.00 0.00 O ATOM 0 H CYS A 51 -1.604 3.049 -0.587 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.583 1.927 -2.329 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.642 0.900 -3.342 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -1.346 2.599 -3.032 1.00 1.00 H new