USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 252 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 47 CYS SG : rot 10:sc= -0.239 USER MOD Set 1.2: A 50 CYS SG : rot -62:sc= 0.467 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -0.0867 K(o=0.39,f=-1.7!) USER MOD Set 1.4: A 60 CYS SG : rot 143:sc= 0.248 USER MOD Set 2.1: A 23 THR OG1 : rot -125:sc= -0.549! USER MOD Set 2.2: A 31 GLN : amide:sc= -0.162! K(o=-0.71!,f=-4.7) USER MOD Set 3.1: A 21 CYS SG : rot 40:sc= 0.048 USER MOD Set 3.2: A 24 CYS SG : rot -53:sc= -0.985 USER MOD Set 3.3: A 29 HIS :FLIP no HE2:sc= -1.56 F(o=-4.1,f=-2.8) USER MOD Set 3.4: A 34 CYS SG : rot 103:sc= -0.347 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.035 X(o=-0.035,f=-0.33) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.0159 X(o=-0.016,f=-0.26) USER MOD Single : A 51 ASN : amide:sc= 0.00145 X(o=0.0014,f=-0.27) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.0683 K(o=-0.068,f=-0.91) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0.014) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 10.031 1.643 -3.174 1.00 22.22 N ATOM 33 CA ALA A 17 10.099 2.367 -4.438 1.00 15.50 C ATOM 34 C ALA A 17 10.897 3.658 -4.289 1.00 21.22 C ATOM 35 O ALA A 17 10.829 4.543 -5.142 1.00 23.24 O ATOM 36 CB ALA A 17 8.697 2.667 -4.949 1.00 35.10 C ATOM 0 HA ALA A 17 10.612 1.736 -5.164 1.00 15.50 H new ATOM 0 HB1 ALA A 17 8.762 3.208 -5.893 1.00 35.10 H new ATOM 0 HB2 ALA A 17 8.158 1.732 -5.103 1.00 35.10 H new ATOM 0 HB3 ALA A 17 8.166 3.276 -4.218 1.00 35.10 H new ATOM 42 N ARG A 18 11.653 3.758 -3.201 1.00 2.23 N ATOM 43 CA ARG A 18 12.463 4.941 -2.940 1.00 71.44 C ATOM 44 C ARG A 18 13.417 5.214 -4.101 1.00 1.43 C ATOM 45 O ARG A 18 14.153 4.328 -4.534 1.00 12.45 O ATOM 46 CB ARG A 18 13.257 4.767 -1.644 1.00 21.41 C ATOM 47 CG ARG A 18 12.402 4.356 -0.457 1.00 52.40 C ATOM 48 CD ARG A 18 12.596 5.297 0.722 1.00 60.50 C ATOM 49 NE ARG A 18 13.548 4.766 1.695 1.00 23.43 N ATOM 50 CZ ARG A 18 13.255 3.801 2.559 1.00 11.54 C ATOM 51 NH1 ARG A 18 12.042 3.265 2.572 1.00 2.24 N ATOM 52 NH2 ARG A 18 14.174 3.371 3.413 1.00 13.21 N ATOM 0 H ARG A 18 11.721 3.034 -2.486 1.00 2.23 H new ATOM 0 HA ARG A 18 11.792 5.793 -2.835 1.00 71.44 H new ATOM 0 HB2 ARG A 18 14.032 4.016 -1.800 1.00 21.41 H new ATOM 0 HB3 ARG A 18 13.763 5.703 -1.409 1.00 21.41 H new ATOM 0 HG2 ARG A 18 11.352 4.349 -0.749 1.00 52.40 H new ATOM 0 HG3 ARG A 18 12.657 3.339 -0.158 1.00 52.40 H new ATOM 0 HD2 ARG A 18 12.948 6.263 0.361 1.00 60.50 H new ATOM 0 HD3 ARG A 18 11.637 5.469 1.210 1.00 60.50 H new ATOM 0 HE ARG A 18 14.489 5.158 1.712 1.00 23.43 H new ATOM 0 HH11 ARG A 18 11.332 3.594 1.918 1.00 2.24 H new ATOM 0 HH12 ARG A 18 11.819 2.524 3.236 1.00 2.24 H new ATOM 0 HH21 ARG A 18 15.108 3.782 3.407 1.00 13.21 H new ATOM 0 HH22 ARG A 18 13.947 2.630 4.076 1.00 13.21 H new ATOM 66 N GLY A 19 13.398 6.447 -4.598 1.00 23.43 N ATOM 67 CA GLY A 19 14.264 6.813 -5.703 1.00 34.52 C ATOM 68 C GLY A 19 13.555 6.749 -7.042 1.00 63.53 C ATOM 69 O GLY A 19 13.967 7.399 -8.003 1.00 74.52 O ATOM 0 H GLY A 19 12.799 7.198 -4.255 1.00 23.43 H new ATOM 0 HA2 GLY A 19 14.643 7.822 -5.544 1.00 34.52 H new ATOM 0 HA3 GLY A 19 15.127 6.147 -5.720 1.00 34.52 H new ATOM 73 N LEU A 20 12.487 5.961 -7.106 1.00 73.22 N ATOM 74 CA LEU A 20 11.720 5.813 -8.338 1.00 62.30 C ATOM 75 C LEU A 20 10.463 6.676 -8.304 1.00 10.12 C ATOM 76 O LEU A 20 9.604 6.456 -7.450 1.00 23.34 O ATOM 77 CB LEU A 20 11.341 4.346 -8.552 1.00 11.42 C ATOM 78 CG LEU A 20 12.271 3.537 -9.456 1.00 71.34 C ATOM 79 CD1 LEU A 20 12.622 2.207 -8.806 1.00 75.41 C ATOM 80 CD2 LEU A 20 11.631 3.315 -10.818 1.00 62.42 C ATOM 0 H LEU A 20 12.133 5.415 -6.320 1.00 73.22 H new ATOM 0 HA LEU A 20 12.343 6.146 -9.168 1.00 62.30 H new ATOM 0 HB2 LEU A 20 11.298 3.857 -7.579 1.00 11.42 H new ATOM 0 HB3 LEU A 20 10.336 4.309 -8.972 1.00 11.42 H new ATOM 0 HG LEU A 20 13.192 4.103 -9.598 1.00 71.34 H new ATOM 0 HD11 LEU A 20 13.285 1.644 -9.464 1.00 75.41 H new ATOM 0 HD12 LEU A 20 13.123 2.388 -7.855 1.00 75.41 H new ATOM 0 HD13 LEU A 20 11.711 1.635 -8.633 1.00 75.41 H new ATOM 0 HD21 LEU A 20 12.307 2.737 -11.448 1.00 62.42 H new ATOM 0 HD22 LEU A 20 10.695 2.770 -10.696 1.00 62.42 H new ATOM 0 HD23 LEU A 20 11.431 4.278 -11.288 1.00 62.42 H new ATOM 92 N CYS A 21 10.381 7.627 -9.223 1.00 3.53 N ATOM 93 CA CYS A 21 9.227 8.507 -9.287 1.00 34.30 C ATOM 94 C CYS A 21 8.006 7.673 -9.679 1.00 10.14 C ATOM 95 O CYS A 21 8.102 6.665 -10.380 1.00 63.14 O ATOM 96 CB CYS A 21 9.457 9.671 -10.254 1.00 50.40 C ATOM 97 SG CYS A 21 8.100 10.889 -10.100 1.00 20.21 S ATOM 0 H CYS A 21 11.095 7.807 -9.929 1.00 3.53 H new ATOM 0 HA CYS A 21 9.057 8.959 -8.310 1.00 34.30 H new ATOM 0 HB2 CYS A 21 10.413 10.150 -10.039 1.00 50.40 H new ATOM 0 HB3 CYS A 21 9.509 9.300 -11.277 1.00 50.40 H new ATOM 0 HG CYS A 21 7.780 11.026 -8.847 1.00 20.21 H new ATOM 102 N TYR A 22 6.846 8.117 -9.208 1.00 74.33 N ATOM 103 CA TYR A 22 5.592 7.431 -9.492 1.00 1.55 C ATOM 104 C TYR A 22 4.666 8.310 -10.328 1.00 50.32 C ATOM 105 O TYR A 22 3.787 7.814 -11.033 1.00 24.14 O ATOM 106 CB TYR A 22 4.897 7.034 -8.188 1.00 75.04 C ATOM 107 CG TYR A 22 3.394 6.917 -8.314 1.00 64.13 C ATOM 108 CD1 TYR A 22 2.820 5.929 -9.104 1.00 24.55 C ATOM 109 CD2 TYR A 22 2.551 7.793 -7.644 1.00 14.23 C ATOM 110 CE1 TYR A 22 1.448 5.818 -9.223 1.00 23.43 C ATOM 111 CE2 TYR A 22 1.177 7.688 -7.757 1.00 42.21 C ATOM 112 CZ TYR A 22 0.631 6.699 -8.547 1.00 21.33 C ATOM 113 OH TYR A 22 -0.736 6.592 -8.662 1.00 73.20 O ATOM 0 H TYR A 22 6.749 8.950 -8.627 1.00 74.33 H new ATOM 0 HA TYR A 22 5.821 6.531 -10.063 1.00 1.55 H new ATOM 0 HB2 TYR A 22 5.300 6.080 -7.847 1.00 75.04 H new ATOM 0 HB3 TYR A 22 5.133 7.772 -7.421 1.00 75.04 H new ATOM 0 HD1 TYR A 22 3.457 5.236 -9.634 1.00 24.55 H new ATOM 0 HD2 TYR A 22 2.975 8.569 -7.024 1.00 14.23 H new ATOM 0 HE1 TYR A 22 1.018 5.045 -9.842 1.00 23.43 H new ATOM 0 HE2 TYR A 22 0.535 8.377 -7.229 1.00 42.21 H new ATOM 0 HH TYR A 22 -1.165 7.288 -8.122 1.00 73.20 H new ATOM 123 N THR A 23 4.871 9.621 -10.245 1.00 42.35 N ATOM 124 CA THR A 23 4.056 10.571 -10.992 1.00 44.15 C ATOM 125 C THR A 23 4.276 10.421 -12.493 1.00 20.44 C ATOM 126 O THR A 23 3.303 10.430 -13.247 1.00 43.02 O ATOM 127 CB THR A 23 4.369 12.022 -10.582 1.00 11.13 C ATOM 128 OG1 THR A 23 4.362 12.140 -9.155 1.00 14.05 O ATOM 129 CG2 THR A 23 3.352 12.983 -11.180 1.00 73.33 C ATOM 0 H THR A 23 5.595 10.049 -9.668 1.00 42.35 H new ATOM 0 HA THR A 23 3.015 10.350 -10.756 1.00 44.15 H new ATOM 0 HB THR A 23 5.357 12.279 -10.962 1.00 11.13 H new ATOM 0 HG1 THR A 23 3.739 12.848 -8.888 1.00 14.05 H new ATOM 0 HG21 THR A 23 3.593 14.002 -10.877 1.00 73.33 H new ATOM 0 HG22 THR A 23 3.379 12.911 -12.267 1.00 73.33 H new ATOM 0 HG23 THR A 23 2.355 12.725 -10.824 1.00 73.33 H new ATOM 137 N CYS A 24 5.532 10.287 -12.891 1.00 30.30 N ATOM 138 CA CYS A 24 5.860 10.136 -14.299 1.00 73.40 C ATOM 139 C CYS A 24 6.379 8.715 -14.522 1.00 20.02 C ATOM 140 O CYS A 24 6.105 8.071 -15.534 1.00 35.01 O ATOM 141 CB CYS A 24 6.867 11.191 -14.762 1.00 42.41 C ATOM 142 SG CYS A 24 8.472 10.933 -13.923 1.00 45.14 S ATOM 0 H CYS A 24 6.336 10.280 -12.263 1.00 30.30 H new ATOM 0 HA CYS A 24 4.966 10.293 -14.902 1.00 73.40 H new ATOM 0 HB2 CYS A 24 6.998 11.131 -15.842 1.00 42.41 H new ATOM 0 HB3 CYS A 24 6.488 12.189 -14.542 1.00 42.41 H new ATOM 0 HG CYS A 24 8.287 10.885 -12.637 1.00 45.14 H new ATOM 147 N GLY A 25 7.142 8.236 -13.544 1.00 31.21 N ATOM 148 CA GLY A 25 7.701 6.899 -13.627 1.00 10.22 C ATOM 149 C GLY A 25 9.167 6.906 -14.012 1.00 73.44 C ATOM 150 O GLY A 25 9.635 6.015 -14.720 1.00 42.42 O ATOM 0 H GLY A 25 7.383 8.750 -12.696 1.00 31.21 H new ATOM 0 HA2 GLY A 25 7.584 6.399 -12.666 1.00 10.22 H new ATOM 0 HA3 GLY A 25 7.139 6.318 -14.359 1.00 10.22 H new ATOM 154 N SER A 26 9.895 7.917 -13.546 1.00 32.12 N ATOM 155 CA SER A 26 11.315 8.039 -13.850 1.00 75.54 C ATOM 156 C SER A 26 12.165 7.529 -12.691 1.00 53.35 C ATOM 157 O SER A 26 12.121 8.054 -11.577 1.00 20.21 O ATOM 158 CB SER A 26 11.669 9.497 -14.154 1.00 42.11 C ATOM 159 OG SER A 26 12.892 9.588 -14.864 1.00 11.12 O ATOM 0 H SER A 26 9.524 8.663 -12.957 1.00 32.12 H new ATOM 0 HA SER A 26 11.527 7.429 -14.728 1.00 75.54 H new ATOM 0 HB2 SER A 26 10.871 9.954 -14.739 1.00 42.11 H new ATOM 0 HB3 SER A 26 11.743 10.058 -13.223 1.00 42.11 H new ATOM 0 HG SER A 26 13.095 10.529 -15.047 1.00 11.12 H new ATOM 165 N PRO A 27 12.958 6.481 -12.956 1.00 2.01 N ATOM 166 CA PRO A 27 13.834 5.875 -11.948 1.00 71.25 C ATOM 167 C PRO A 27 14.999 6.786 -11.570 1.00 4.13 C ATOM 168 O PRO A 27 16.067 6.726 -12.176 1.00 72.33 O ATOM 169 CB PRO A 27 14.348 4.610 -12.639 1.00 4.22 C ATOM 170 CG PRO A 27 14.258 4.910 -14.095 1.00 5.32 C ATOM 171 CD PRO A 27 13.062 5.806 -14.261 1.00 50.32 C ATOM 0 HA PRO A 27 13.308 5.683 -11.013 1.00 71.25 H new ATOM 0 HB2 PRO A 27 15.373 4.386 -12.344 1.00 4.22 H new ATOM 0 HB3 PRO A 27 13.744 3.742 -12.376 1.00 4.22 H new ATOM 0 HG2 PRO A 27 15.165 5.400 -14.449 1.00 5.32 H new ATOM 0 HG3 PRO A 27 14.143 3.995 -14.676 1.00 5.32 H new ATOM 0 HD2 PRO A 27 13.204 6.520 -15.072 1.00 50.32 H new ATOM 0 HD3 PRO A 27 12.162 5.236 -14.492 1.00 50.32 H new ATOM 179 N GLY A 28 14.783 7.627 -10.564 1.00 42.15 N ATOM 180 CA GLY A 28 15.824 8.537 -10.123 1.00 52.42 C ATOM 181 C GLY A 28 15.312 9.571 -9.139 1.00 2.20 C ATOM 182 O GLY A 28 15.752 9.616 -7.989 1.00 21.11 O ATOM 0 H GLY A 28 13.907 7.695 -10.047 1.00 42.15 H new ATOM 0 HA2 GLY A 28 16.629 7.966 -9.660 1.00 52.42 H new ATOM 0 HA3 GLY A 28 16.250 9.044 -10.989 1.00 52.42 H new ATOM 186 N HIS A 29 14.380 10.405 -9.589 1.00 23.32 N ATOM 187 CA HIS A 29 13.809 11.444 -8.741 1.00 2.10 C ATOM 188 C HIS A 29 12.474 10.993 -8.155 1.00 23.43 C ATOM 189 O HIS A 29 12.063 9.845 -8.331 1.00 12.14 O ATOM 190 CB HIS A 29 13.620 12.735 -9.537 1.00 51.05 C ATOM 191 CG HIS A 29 12.560 12.641 -10.590 1.00 2.12 C ATOM 192 ND1 HIS A 29 11.212 12.568 -10.487 1.00 3.33 N flip ATOM 193 CD2 HIS A 29 12.842 12.610 -11.940 1.00 62.25 C flip ATOM 194 CE1 HIS A 29 10.709 12.495 -11.762 1.00 21.03 C flip ATOM 195 NE2 HIS A 29 11.713 12.524 -12.621 1.00 75.21 N flip ATOM 0 H HIS A 29 14.004 10.381 -10.537 1.00 23.32 H new ATOM 0 HA HIS A 29 14.502 11.631 -7.920 1.00 2.10 H new ATOM 0 HB2 HIS A 29 13.367 13.542 -8.849 1.00 51.05 H new ATOM 0 HB3 HIS A 29 14.566 13.003 -10.008 1.00 51.05 H new ATOM 0 HD1 HIS A 29 10.671 12.567 -9.622 1.00 3.33 H new ATOM 0 HD2 HIS A 29 13.831 12.650 -12.373 1.00 62.25 H new ATOM 0 HE1 HIS A 29 9.663 12.425 -12.021 1.00 21.03 H new ATOM 203 N TYR A 30 11.801 11.903 -7.459 1.00 70.10 N ATOM 204 CA TYR A 30 10.515 11.598 -6.845 1.00 31.55 C ATOM 205 C TYR A 30 9.479 12.663 -7.193 1.00 32.12 C ATOM 206 O TYR A 30 9.793 13.661 -7.842 1.00 25.43 O ATOM 207 CB TYR A 30 10.662 11.492 -5.327 1.00 55.35 C ATOM 208 CG TYR A 30 10.168 10.181 -4.760 1.00 42.42 C ATOM 209 CD1 TYR A 30 10.826 8.989 -5.038 1.00 21.24 C ATOM 210 CD2 TYR A 30 9.043 10.132 -3.947 1.00 74.11 C ATOM 211 CE1 TYR A 30 10.378 7.788 -4.524 1.00 22.33 C ATOM 212 CE2 TYR A 30 8.588 8.936 -3.426 1.00 30.41 C ATOM 213 CZ TYR A 30 9.259 7.767 -3.718 1.00 32.24 C ATOM 214 OH TYR A 30 8.808 6.573 -3.202 1.00 23.03 O ATOM 0 H TYR A 30 12.125 12.858 -7.306 1.00 70.10 H new ATOM 0 HA TYR A 30 10.173 10.641 -7.238 1.00 31.55 H new ATOM 0 HB2 TYR A 30 11.712 11.620 -5.062 1.00 55.35 H new ATOM 0 HB3 TYR A 30 10.114 12.310 -4.860 1.00 55.35 H new ATOM 0 HD1 TYR A 30 11.704 9.002 -5.667 1.00 21.24 H new ATOM 0 HD2 TYR A 30 8.514 11.045 -3.718 1.00 74.11 H new ATOM 0 HE1 TYR A 30 10.901 6.871 -4.752 1.00 22.33 H new ATOM 0 HE2 TYR A 30 7.712 8.917 -2.794 1.00 30.41 H new ATOM 0 HH TYR A 30 8.011 6.733 -2.655 1.00 23.03 H new ATOM 224 N GLN A 31 8.243 12.443 -6.757 1.00 43.14 N ATOM 225 CA GLN A 31 7.160 13.383 -7.021 1.00 62.52 C ATOM 226 C GLN A 31 7.559 14.799 -6.619 1.00 61.31 C ATOM 227 O GLN A 31 7.289 15.759 -7.341 1.00 61.11 O ATOM 228 CB GLN A 31 5.896 12.963 -6.270 1.00 62.52 C ATOM 229 CG GLN A 31 4.786 14.000 -6.320 1.00 54.11 C ATOM 230 CD GLN A 31 3.465 13.418 -6.784 1.00 74.42 C ATOM 231 OE1 GLN A 31 2.896 13.859 -7.783 1.00 73.11 O ATOM 232 NE2 GLN A 31 2.969 12.422 -6.060 1.00 54.41 N ATOM 0 H GLN A 31 7.966 11.622 -6.219 1.00 43.14 H new ATOM 0 HA GLN A 31 6.957 13.373 -8.092 1.00 62.52 H new ATOM 0 HB2 GLN A 31 5.527 12.028 -6.691 1.00 62.52 H new ATOM 0 HB3 GLN A 31 6.151 12.765 -5.229 1.00 62.52 H new ATOM 0 HG2 GLN A 31 4.658 14.438 -5.330 1.00 54.11 H new ATOM 0 HG3 GLN A 31 5.078 14.808 -6.991 1.00 54.11 H new ATOM 0 HE21 GLN A 31 3.474 12.087 -5.239 1.00 54.41 H new ATOM 0 HE22 GLN A 31 2.083 11.991 -6.324 1.00 54.41 H new ATOM 241 N ALA A 32 8.201 14.921 -5.463 1.00 53.44 N ATOM 242 CA ALA A 32 8.638 16.221 -4.965 1.00 44.13 C ATOM 243 C ALA A 32 9.585 16.895 -5.951 1.00 35.51 C ATOM 244 O ALA A 32 9.710 18.120 -5.966 1.00 4.03 O ATOM 245 CB ALA A 32 9.307 16.067 -3.607 1.00 74.24 C ATOM 0 H ALA A 32 8.431 14.136 -4.853 1.00 53.44 H new ATOM 0 HA ALA A 32 7.759 16.856 -4.854 1.00 44.13 H new ATOM 0 HB1 ALA A 32 9.628 17.044 -3.247 1.00 74.24 H new ATOM 0 HB2 ALA A 32 8.599 15.634 -2.900 1.00 74.24 H new ATOM 0 HB3 ALA A 32 10.173 15.412 -3.700 1.00 74.24 H new ATOM 251 N GLN A 33 10.250 16.089 -6.773 1.00 34.11 N ATOM 252 CA GLN A 33 11.188 16.611 -7.761 1.00 14.15 C ATOM 253 C GLN A 33 10.786 16.185 -9.170 1.00 53.44 C ATOM 254 O GLN A 33 11.649 16.103 -10.042 1.00 11.24 O ATOM 255 CB GLN A 33 12.605 16.128 -7.454 1.00 71.24 C ATOM 256 CG GLN A 33 13.246 16.835 -6.271 1.00 64.02 C ATOM 257 CD GLN A 33 14.004 15.885 -5.364 1.00 71.02 C ATOM 258 OE1 GLN A 33 14.555 14.881 -5.818 1.00 14.10 O ATOM 259 NE2 GLN A 33 14.036 16.197 -4.073 1.00 74.42 N ATOM 0 H GLN A 33 10.157 15.073 -6.775 1.00 34.11 H new ATOM 0 HA GLN A 33 11.164 17.700 -7.709 1.00 14.15 H new ATOM 0 HB2 GLN A 33 12.580 15.056 -7.256 1.00 71.24 H new ATOM 0 HB3 GLN A 33 13.229 16.275 -8.336 1.00 71.24 H new ATOM 0 HG2 GLN A 33 13.927 17.603 -6.637 1.00 64.02 H new ATOM 0 HG3 GLN A 33 12.473 17.343 -5.694 1.00 64.02 H new ATOM 0 HE21 GLN A 33 13.566 17.039 -3.740 1.00 74.42 H new ATOM 0 HE22 GLN A 33 14.531 15.595 -3.415 1.00 74.42 H new ATOM 268 N CYS A 34 9.500 15.927 -9.359 1.00 43.51 N ATOM 269 CA CYS A 34 9.004 15.513 -10.659 1.00 32.24 C ATOM 270 C CYS A 34 8.821 16.761 -11.524 1.00 32.43 C ATOM 271 O CYS A 34 8.124 17.715 -11.179 1.00 52.31 O ATOM 272 CB CYS A 34 7.708 14.708 -10.540 1.00 4.31 C ATOM 273 SG CYS A 34 7.293 13.946 -12.152 1.00 55.41 S ATOM 0 H CYS A 34 8.787 15.997 -8.633 1.00 43.51 H new ATOM 0 HA CYS A 34 9.727 14.848 -11.131 1.00 32.24 H new ATOM 0 HB2 CYS A 34 7.820 13.934 -9.781 1.00 4.31 H new ATOM 0 HB3 CYS A 34 6.895 15.358 -10.216 1.00 4.31 H new ATOM 0 HG CYS A 34 7.591 12.681 -12.124 1.00 55.41 H new ATOM 278 N PRO A 35 9.480 16.743 -12.692 1.00 10.42 N ATOM 279 CA PRO A 35 9.424 17.852 -13.650 1.00 3.02 C ATOM 280 C PRO A 35 8.055 17.977 -14.312 1.00 51.43 C ATOM 281 O PRO A 35 7.762 18.974 -14.972 1.00 61.24 O ATOM 282 CB PRO A 35 10.486 17.479 -14.687 1.00 44.13 C ATOM 283 CG PRO A 35 10.590 15.995 -14.606 1.00 71.25 C ATOM 284 CD PRO A 35 10.330 15.639 -13.168 1.00 50.14 C ATOM 0 HA PRO A 35 9.597 18.815 -13.169 1.00 3.02 H new ATOM 0 HB2 PRO A 35 10.194 17.801 -15.686 1.00 44.13 H new ATOM 0 HB3 PRO A 35 11.441 17.955 -14.465 1.00 44.13 H new ATOM 0 HG2 PRO A 35 9.864 15.517 -15.264 1.00 71.25 H new ATOM 0 HG3 PRO A 35 11.577 15.655 -14.920 1.00 71.25 H new ATOM 0 HD2 PRO A 35 9.827 14.676 -13.077 1.00 50.14 H new ATOM 0 HD3 PRO A 35 11.256 15.570 -12.597 1.00 50.14 H new ATOM 292 N LYS A 36 7.220 16.960 -14.130 1.00 42.11 N ATOM 293 CA LYS A 36 5.881 16.956 -14.707 1.00 74.04 C ATOM 294 C LYS A 36 4.844 17.393 -13.677 1.00 23.43 C ATOM 295 O LYS A 36 3.650 17.455 -13.972 1.00 32.53 O ATOM 296 CB LYS A 36 5.536 15.563 -15.237 1.00 3.51 C ATOM 297 CG LYS A 36 5.292 15.524 -16.736 1.00 54.02 C ATOM 298 CD LYS A 36 6.450 14.873 -17.472 1.00 73.34 C ATOM 299 CE LYS A 36 6.659 15.497 -18.844 1.00 10.12 C ATOM 300 NZ LYS A 36 6.961 14.470 -19.880 1.00 1.33 N ATOM 0 H LYS A 36 7.447 16.127 -13.587 1.00 42.11 H new ATOM 0 HA LYS A 36 5.866 17.666 -15.534 1.00 74.04 H new ATOM 0 HB2 LYS A 36 6.349 14.879 -14.992 1.00 3.51 H new ATOM 0 HB3 LYS A 36 4.647 15.198 -14.723 1.00 3.51 H new ATOM 0 HG2 LYS A 36 4.374 14.974 -16.942 1.00 54.02 H new ATOM 0 HG3 LYS A 36 5.147 16.538 -17.109 1.00 54.02 H new ATOM 0 HD2 LYS A 36 7.361 14.975 -16.882 1.00 73.34 H new ATOM 0 HD3 LYS A 36 6.259 13.806 -17.582 1.00 73.34 H new ATOM 0 HE2 LYS A 36 5.765 16.051 -19.131 1.00 10.12 H new ATOM 0 HE3 LYS A 36 7.477 16.216 -18.795 1.00 10.12 H new ATOM 0 HZ1 LYS A 36 7.097 14.935 -20.800 1.00 1.33 H new ATOM 0 HZ2 LYS A 36 7.828 13.958 -19.619 1.00 1.33 H new ATOM 0 HZ3 LYS A 36 6.169 13.799 -19.945 1.00 1.33 H new ATOM 314 N LYS A 37 5.306 17.694 -12.470 1.00 51.03 N ATOM 315 CA LYS A 37 4.419 18.127 -11.396 1.00 21.35 C ATOM 316 C LYS A 37 3.599 19.340 -11.824 1.00 60.12 C ATOM 317 O LYS A 37 4.152 20.389 -12.156 1.00 11.34 O ATOM 318 CB LYS A 37 5.229 18.463 -10.141 1.00 30.52 C ATOM 319 CG LYS A 37 5.418 17.281 -9.206 1.00 40.15 C ATOM 320 CD LYS A 37 4.703 17.498 -7.883 1.00 5.24 C ATOM 321 CE LYS A 37 3.280 16.961 -7.925 1.00 73.30 C ATOM 322 NZ LYS A 37 2.274 18.059 -7.914 1.00 53.32 N ATOM 0 H LYS A 37 6.291 17.646 -12.209 1.00 51.03 H new ATOM 0 HA LYS A 37 3.735 17.308 -11.171 1.00 21.35 H new ATOM 0 HB2 LYS A 37 6.207 18.839 -10.440 1.00 30.52 H new ATOM 0 HB3 LYS A 37 4.730 19.267 -9.601 1.00 30.52 H new ATOM 0 HG2 LYS A 37 5.040 16.376 -9.681 1.00 40.15 H new ATOM 0 HG3 LYS A 37 6.482 17.125 -9.025 1.00 40.15 H new ATOM 0 HD2 LYS A 37 5.256 17.004 -7.084 1.00 5.24 H new ATOM 0 HD3 LYS A 37 4.685 18.562 -7.648 1.00 5.24 H new ATOM 0 HE2 LYS A 37 3.147 16.355 -8.821 1.00 73.30 H new ATOM 0 HE3 LYS A 37 3.113 16.306 -7.070 1.00 73.30 H new ATOM 0 HZ1 LYS A 37 1.317 17.653 -7.943 1.00 53.32 H new ATOM 0 HZ2 LYS A 37 2.385 18.622 -7.047 1.00 53.32 H new ATOM 0 HZ3 LYS A 37 2.417 18.669 -8.744 1.00 53.32 H new ATOM 464 N ARG A 46 -6.631 28.646 0.186 1.00 45.15 N ATOM 465 CA ARG A 46 -5.181 28.576 0.048 1.00 70.04 C ATOM 466 C ARG A 46 -4.707 29.419 -1.132 1.00 25.21 C ATOM 467 O ARG A 46 -5.539 29.935 -1.876 1.00 24.13 O ATOM 468 CB ARG A 46 -4.734 27.124 -0.135 1.00 13.14 C ATOM 469 CG ARG A 46 -3.321 26.855 0.358 1.00 15.53 C ATOM 470 CD ARG A 46 -3.098 25.374 0.625 1.00 72.21 C ATOM 471 NE ARG A 46 -2.122 24.795 -0.293 1.00 60.33 N ATOM 472 CZ ARG A 46 -0.808 24.908 -0.137 1.00 72.22 C ATOM 473 NH1 ARG A 46 -0.315 25.576 0.897 1.00 30.00 N ATOM 474 NH2 ARG A 46 0.017 24.352 -1.015 1.00 32.11 N ATOM 0 HA ARG A 46 -4.734 28.974 0.959 1.00 70.04 H new ATOM 0 HB2 ARG A 46 -5.426 26.470 0.396 1.00 13.14 H new ATOM 0 HB3 ARG A 46 -4.797 26.864 -1.192 1.00 13.14 H new ATOM 0 HG2 ARG A 46 -2.603 27.205 -0.384 1.00 15.53 H new ATOM 0 HG3 ARG A 46 -3.138 27.422 1.271 1.00 15.53 H new ATOM 0 HD2 ARG A 46 -2.756 25.238 1.651 1.00 72.21 H new ATOM 0 HD3 ARG A 46 -4.045 24.842 0.531 1.00 72.21 H new ATOM 0 HE ARG A 46 -2.468 24.275 -1.099 1.00 60.33 H new ATOM 0 HH11 ARG A 46 -0.945 26.004 1.575 1.00 30.00 H new ATOM 0 HH12 ARG A 46 0.695 25.661 1.015 1.00 30.00 H new ATOM 0 HH21 ARG A 46 -0.358 23.837 -1.812 1.00 32.11 H new ATOM 0 HH22 ARG A 46 1.026 24.440 -0.893 1.00 32.11 H new ATOM 488 N CYS A 47 -3.395 29.537 -1.276 1.00 41.13 N ATOM 489 CA CYS A 47 -2.829 30.316 -2.364 1.00 22.23 C ATOM 490 C CYS A 47 -1.867 29.419 -3.147 1.00 14.22 C ATOM 491 O CYS A 47 -0.855 28.944 -2.633 1.00 15.12 O ATOM 492 CB CYS A 47 -2.140 31.583 -1.855 1.00 51.04 C ATOM 493 SG CYS A 47 -1.571 32.598 -3.267 1.00 60.14 S ATOM 0 H CYS A 47 -2.708 29.106 -0.657 1.00 41.13 H new ATOM 0 HA CYS A 47 -3.627 30.656 -3.024 1.00 22.23 H new ATOM 0 HB2 CYS A 47 -2.830 32.159 -1.238 1.00 51.04 H new ATOM 0 HB3 CYS A 47 -1.293 31.317 -1.223 1.00 51.04 H new ATOM 0 HG CYS A 47 -2.063 32.120 -4.371 1.00 60.14 H new ATOM 498 N GLN A 48 -2.209 29.199 -4.413 1.00 52.32 N ATOM 499 CA GLN A 48 -1.395 28.366 -5.289 1.00 5.31 C ATOM 500 C GLN A 48 -0.429 29.216 -6.107 1.00 32.52 C ATOM 501 O GLN A 48 -0.047 28.845 -7.218 1.00 32.35 O ATOM 502 CB GLN A 48 -2.289 27.547 -6.222 1.00 24.24 C ATOM 503 CG GLN A 48 -1.943 26.066 -6.251 1.00 45.12 C ATOM 504 CD GLN A 48 -2.344 25.348 -4.978 1.00 0.35 C ATOM 505 OE1 GLN A 48 -3.462 25.508 -4.487 1.00 22.33 O ATOM 506 NE2 GLN A 48 -1.432 24.550 -4.435 1.00 61.44 N ATOM 0 H GLN A 48 -3.043 29.586 -4.854 1.00 52.32 H new ATOM 0 HA GLN A 48 -0.813 27.687 -4.666 1.00 5.31 H new ATOM 0 HB2 GLN A 48 -3.327 27.663 -5.911 1.00 24.24 H new ATOM 0 HB3 GLN A 48 -2.212 27.950 -7.232 1.00 24.24 H new ATOM 0 HG2 GLN A 48 -2.440 25.597 -7.100 1.00 45.12 H new ATOM 0 HG3 GLN A 48 -0.870 25.950 -6.406 1.00 45.12 H new ATOM 0 HE21 GLN A 48 -0.518 24.447 -4.875 1.00 61.44 H new ATOM 0 HE22 GLN A 48 -1.646 24.040 -3.578 1.00 61.44 H new ATOM 515 N LEU A 49 -0.039 30.357 -5.552 1.00 71.44 N ATOM 516 CA LEU A 49 0.883 31.262 -6.231 1.00 64.42 C ATOM 517 C LEU A 49 2.088 31.573 -5.350 1.00 55.43 C ATOM 518 O LEU A 49 3.196 31.708 -5.869 1.00 2.25 O ATOM 519 CB LEU A 49 0.167 32.559 -6.614 1.00 40.23 C ATOM 520 CG LEU A 49 0.126 32.888 -8.106 1.00 14.04 C ATOM 521 CD1 LEU A 49 -1.192 33.554 -8.469 1.00 22.31 C ATOM 522 CD2 LEU A 49 1.298 33.778 -8.489 1.00 63.24 C ATOM 0 H LEU A 49 -0.346 30.678 -4.634 1.00 71.44 H new ATOM 0 HA LEU A 49 1.236 30.769 -7.137 1.00 64.42 H new ATOM 0 HB2 LEU A 49 -0.858 32.507 -6.246 1.00 40.23 H new ATOM 0 HB3 LEU A 49 0.651 33.385 -6.093 1.00 40.23 H new ATOM 0 HG LEU A 49 0.206 31.956 -8.666 1.00 14.04 H new ATOM 0 HD11 LEU A 49 -1.203 33.781 -9.535 1.00 22.31 H new ATOM 0 HD12 LEU A 49 -2.017 32.882 -8.232 1.00 22.31 H new ATOM 0 HD13 LEU A 49 -1.302 34.477 -7.900 1.00 22.31 H new ATOM 0 HD21 LEU A 49 1.252 34.002 -9.555 1.00 63.24 H new ATOM 0 HD22 LEU A 49 1.250 34.707 -7.921 1.00 63.24 H new ATOM 0 HD23 LEU A 49 2.233 33.264 -8.266 1.00 63.24 H new ATOM 534 N CYS A 50 1.850 31.679 -4.050 1.00 71.14 N ATOM 535 CA CYS A 50 2.923 31.971 -3.115 1.00 53.23 C ATOM 536 C CYS A 50 2.857 30.953 -1.974 1.00 23.32 C ATOM 537 O CYS A 50 3.469 31.114 -0.919 1.00 72.41 O ATOM 538 CB CYS A 50 2.849 33.409 -2.600 1.00 55.13 C ATOM 539 SG CYS A 50 1.588 33.539 -1.281 1.00 3.22 S ATOM 0 H CYS A 50 0.930 31.568 -3.623 1.00 71.14 H new ATOM 0 HA CYS A 50 3.884 31.885 -3.623 1.00 53.23 H new ATOM 0 HB2 CYS A 50 3.822 33.717 -2.216 1.00 55.13 H new ATOM 0 HB3 CYS A 50 2.601 34.085 -3.419 1.00 55.13 H new ATOM 0 HG CYS A 50 0.421 33.231 -1.764 1.00 3.22 H new ATOM 544 N ASN A 51 2.093 29.892 -2.213 1.00 4.32 N ATOM 545 CA ASN A 51 1.926 28.832 -1.225 1.00 52.13 C ATOM 546 C ASN A 51 1.334 29.384 0.069 1.00 3.14 C ATOM 547 O ASN A 51 1.457 28.773 1.130 1.00 13.53 O ATOM 548 CB ASN A 51 3.270 28.160 -0.936 1.00 22.21 C ATOM 549 CG ASN A 51 3.158 26.649 -0.876 1.00 44.42 C ATOM 550 OD1 ASN A 51 2.875 26.077 0.177 1.00 41.21 O ATOM 551 ND2 ASN A 51 3.382 25.993 -2.009 1.00 13.32 N ATOM 0 H ASN A 51 1.580 29.743 -3.082 1.00 4.32 H new ATOM 0 HA ASN A 51 1.237 28.093 -1.634 1.00 52.13 H new ATOM 0 HB2 ASN A 51 3.986 28.438 -1.709 1.00 22.21 H new ATOM 0 HB3 ASN A 51 3.663 28.531 0.011 1.00 22.21 H new ATOM 0 HD21 ASN A 51 3.322 24.975 -2.029 1.00 13.32 H new ATOM 0 HD22 ASN A 51 3.614 26.507 -2.859 1.00 13.32 H new ATOM 558 N GLY A 52 0.689 30.542 -0.029 1.00 51.21 N ATOM 559 CA GLY A 52 0.085 31.156 1.140 1.00 61.23 C ATOM 560 C GLY A 52 -1.065 30.341 1.695 1.00 3.23 C ATOM 561 O GLY A 52 -1.663 29.534 0.983 1.00 34.40 O ATOM 0 H GLY A 52 0.574 31.066 -0.896 1.00 51.21 H new ATOM 0 HA2 GLY A 52 0.843 31.282 1.913 1.00 61.23 H new ATOM 0 HA3 GLY A 52 -0.273 32.152 0.879 1.00 61.23 H new ATOM 565 N MET A 53 -1.374 30.548 2.970 1.00 1.33 N ATOM 566 CA MET A 53 -2.462 29.824 3.620 1.00 44.41 C ATOM 567 C MET A 53 -3.469 30.792 4.233 1.00 62.43 C ATOM 568 O MET A 53 -3.270 31.292 5.339 1.00 32.02 O ATOM 569 CB MET A 53 -1.908 28.893 4.701 1.00 1.13 C ATOM 570 CG MET A 53 -2.866 27.780 5.091 1.00 4.42 C ATOM 571 SD MET A 53 -3.778 28.146 6.603 1.00 40.52 S ATOM 572 CE MET A 53 -4.866 26.726 6.695 1.00 1.20 C ATOM 0 H MET A 53 -0.888 31.210 3.574 1.00 1.33 H new ATOM 0 HA MET A 53 -2.972 29.228 2.864 1.00 44.41 H new ATOM 0 HB2 MET A 53 -0.976 28.452 4.347 1.00 1.13 H new ATOM 0 HB3 MET A 53 -1.666 29.481 5.587 1.00 1.13 H new ATOM 0 HG2 MET A 53 -3.572 27.612 4.277 1.00 4.42 H new ATOM 0 HG3 MET A 53 -2.306 26.854 5.224 1.00 4.42 H new ATOM 0 HE1 MET A 53 -5.496 26.807 7.581 1.00 1.20 H new ATOM 0 HE2 MET A 53 -5.494 26.691 5.805 1.00 1.20 H new ATOM 0 HE3 MET A 53 -4.271 25.815 6.755 1.00 1.20 H new ATOM 582 N GLY A 54 -4.552 31.051 3.506 1.00 44.11 N ATOM 583 CA GLY A 54 -5.574 31.959 3.995 1.00 45.01 C ATOM 584 C GLY A 54 -6.250 32.726 2.876 1.00 44.12 C ATOM 585 O GLY A 54 -7.472 32.675 2.729 1.00 53.35 O ATOM 0 H GLY A 54 -4.740 30.649 2.588 1.00 44.11 H new ATOM 0 HA2 GLY A 54 -6.324 31.394 4.549 1.00 45.01 H new ATOM 0 HA3 GLY A 54 -5.125 32.664 4.695 1.00 45.01 H new ATOM 589 N HIS A 55 -5.455 33.442 2.087 1.00 24.12 N ATOM 590 CA HIS A 55 -5.986 34.225 0.976 1.00 44.23 C ATOM 591 C HIS A 55 -6.081 33.377 -0.290 1.00 54.24 C ATOM 592 O HIS A 55 -5.847 32.170 -0.258 1.00 74.35 O ATOM 593 CB HIS A 55 -5.103 35.448 0.720 1.00 4.33 C ATOM 594 CG HIS A 55 -3.679 35.104 0.410 1.00 3.03 C ATOM 595 ND1 HIS A 55 -2.778 34.693 1.369 1.00 3.32 N ATOM 596 CD2 HIS A 55 -3.002 35.111 -0.762 1.00 41.20 C ATOM 597 CE1 HIS A 55 -1.608 34.463 0.802 1.00 65.01 C ATOM 598 NE2 HIS A 55 -1.717 34.709 -0.491 1.00 71.22 N ATOM 0 H HIS A 55 -4.442 33.496 2.196 1.00 24.12 H new ATOM 0 HA HIS A 55 -6.988 34.559 1.244 1.00 44.23 H new ATOM 0 HB2 HIS A 55 -5.519 36.019 -0.110 1.00 4.33 H new ATOM 0 HB3 HIS A 55 -5.129 36.095 1.597 1.00 4.33 H new ATOM 0 HD2 HIS A 55 -3.398 35.382 -1.729 1.00 41.20 H new ATOM 0 HE1 HIS A 55 -0.714 34.130 1.309 1.00 65.01 H new ATOM 0 HE2 HIS A 55 -0.968 34.616 -1.177 1.00 71.22 H new ATOM 606 N ASN A 56 -6.428 34.019 -1.401 1.00 53.25 N ATOM 607 CA ASN A 56 -6.555 33.324 -2.677 1.00 13.50 C ATOM 608 C ASN A 56 -5.556 33.866 -3.694 1.00 2.41 C ATOM 609 O ASN A 56 -5.163 35.031 -3.633 1.00 42.00 O ATOM 610 CB ASN A 56 -7.979 33.466 -3.217 1.00 32.14 C ATOM 611 CG ASN A 56 -8.369 32.319 -4.129 1.00 5.31 C ATOM 612 OD1 ASN A 56 -8.020 31.165 -3.876 1.00 74.23 O ATOM 613 ND2 ASN A 56 -9.097 32.630 -5.195 1.00 61.01 N ATOM 0 H ASN A 56 -6.626 35.019 -1.443 1.00 53.25 H new ATOM 0 HA ASN A 56 -6.339 32.268 -2.511 1.00 13.50 H new ATOM 0 HB2 ASN A 56 -8.678 33.516 -2.382 1.00 32.14 H new ATOM 0 HB3 ASN A 56 -8.066 34.406 -3.762 1.00 32.14 H new ATOM 0 HD21 ASN A 56 -9.390 31.899 -5.843 1.00 61.01 H new ATOM 0 HD22 ASN A 56 -9.363 33.600 -5.365 1.00 61.01 H new ATOM 620 N ALA A 57 -5.149 33.013 -4.628 1.00 33.04 N ATOM 621 CA ALA A 57 -4.199 33.407 -5.660 1.00 62.02 C ATOM 622 C ALA A 57 -4.718 34.595 -6.462 1.00 13.22 C ATOM 623 O ALA A 57 -3.953 35.475 -6.854 1.00 52.15 O ATOM 624 CB ALA A 57 -3.906 32.233 -6.583 1.00 61.30 C ATOM 0 H ALA A 57 -5.463 32.044 -4.691 1.00 33.04 H new ATOM 0 HA ALA A 57 -3.274 33.711 -5.169 1.00 62.02 H new ATOM 0 HB1 ALA A 57 -3.195 32.541 -7.349 1.00 61.30 H new ATOM 0 HB2 ALA A 57 -3.483 31.412 -6.004 1.00 61.30 H new ATOM 0 HB3 ALA A 57 -4.830 31.904 -7.057 1.00 61.30 H new ATOM 630 N LYS A 58 -6.025 34.614 -6.703 1.00 62.33 N ATOM 631 CA LYS A 58 -6.649 35.694 -7.457 1.00 11.41 C ATOM 632 C LYS A 58 -6.484 37.028 -6.735 1.00 20.40 C ATOM 633 O LYS A 58 -6.573 38.091 -7.350 1.00 42.34 O ATOM 634 CB LYS A 58 -8.134 35.401 -7.675 1.00 11.45 C ATOM 635 CG LYS A 58 -8.616 35.704 -9.083 1.00 72.32 C ATOM 636 CD LYS A 58 -8.340 34.546 -10.028 1.00 72.11 C ATOM 637 CE LYS A 58 -7.565 35.001 -11.256 1.00 43.44 C ATOM 638 NZ LYS A 58 -8.091 34.383 -12.504 1.00 13.31 N ATOM 0 H LYS A 58 -6.673 33.892 -6.386 1.00 62.33 H new ATOM 0 HA LYS A 58 -6.153 35.761 -8.425 1.00 11.41 H new ATOM 0 HB2 LYS A 58 -8.324 34.351 -7.453 1.00 11.45 H new ATOM 0 HB3 LYS A 58 -8.719 35.987 -6.966 1.00 11.45 H new ATOM 0 HG2 LYS A 58 -9.686 35.913 -9.065 1.00 72.32 H new ATOM 0 HG3 LYS A 58 -8.121 36.602 -9.453 1.00 72.32 H new ATOM 0 HD2 LYS A 58 -7.775 33.775 -9.505 1.00 72.11 H new ATOM 0 HD3 LYS A 58 -9.283 34.095 -10.338 1.00 72.11 H new ATOM 0 HE2 LYS A 58 -7.619 36.087 -11.338 1.00 43.44 H new ATOM 0 HE3 LYS A 58 -6.513 34.742 -11.138 1.00 43.44 H new ATOM 0 HZ1 LYS A 58 -7.537 34.718 -13.318 1.00 13.31 H new ATOM 0 HZ2 LYS A 58 -8.016 33.348 -12.437 1.00 13.31 H new ATOM 0 HZ3 LYS A 58 -9.088 34.651 -12.631 1.00 13.31 H new ATOM 652 N GLN A 59 -6.242 36.963 -5.430 1.00 64.11 N ATOM 653 CA GLN A 59 -6.063 38.167 -4.626 1.00 3.00 C ATOM 654 C GLN A 59 -4.653 38.231 -4.048 1.00 22.45 C ATOM 655 O GLN A 59 -4.415 39.012 -3.129 1.00 13.21 O ATOM 656 CB GLN A 59 -7.092 38.207 -3.495 1.00 12.14 C ATOM 657 CG GLN A 59 -7.496 39.616 -3.090 1.00 42.32 C ATOM 658 CD GLN A 59 -7.474 39.820 -1.588 1.00 62.31 C ATOM 659 OE1 GLN A 59 -6.436 40.141 -1.009 1.00 72.02 O ATOM 660 NE2 GLN A 59 -8.622 39.633 -0.948 1.00 54.41 N ATOM 0 H GLN A 59 -6.165 36.091 -4.907 1.00 64.11 H new ATOM 0 HA GLN A 59 -6.210 39.031 -5.274 1.00 3.00 H new ATOM 0 HB2 GLN A 59 -7.981 37.658 -3.804 1.00 12.14 H new ATOM 0 HB3 GLN A 59 -6.685 37.691 -2.626 1.00 12.14 H new ATOM 0 HG2 GLN A 59 -6.822 40.332 -3.560 1.00 42.32 H new ATOM 0 HG3 GLN A 59 -8.497 39.825 -3.467 1.00 42.32 H new ATOM 0 HE21 GLN A 59 -9.458 39.367 -1.468 1.00 54.41 H new ATOM 0 HE22 GLN A 59 -8.668 39.755 0.064 1.00 54.41 H new ATOM 669 N CYS A 60 -3.760 37.418 -4.593 1.00 40.30 N ATOM 670 CA CYS A 60 -2.386 37.394 -4.122 1.00 25.31 C ATOM 671 C CYS A 60 -1.582 38.411 -4.933 1.00 73.42 C ATOM 672 O CYS A 60 -1.761 38.572 -6.141 1.00 24.20 O ATOM 673 CB CYS A 60 -1.783 35.990 -4.211 1.00 52.42 C ATOM 674 SG CYS A 60 -0.108 35.981 -3.473 1.00 72.24 S ATOM 0 H CYS A 60 -3.961 36.771 -5.356 1.00 40.30 H new ATOM 0 HA CYS A 60 -2.356 37.666 -3.067 1.00 25.31 H new ATOM 0 HB2 CYS A 60 -2.422 35.277 -3.691 1.00 52.42 H new ATOM 0 HB3 CYS A 60 -1.732 35.672 -5.252 1.00 52.42 H new ATOM 0 HG CYS A 60 0.086 34.856 -2.850 1.00 72.24 H new