USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 377 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 44 ASN : amide:sc= -4.15! C(o=-5.4!,f=-13!) USER MOD Set 1.2: A 46 GLN :FLIP amide:sc= -1.23! C(o=-13!,f=-5.4!) USER MOD Set 2.1: A 22 CYS SG : rot -110:sc= -3.92! USER MOD Set 2.2: A 37 CYS SG : rot -86:sc= -1.3! USER MOD Set 2.3: A 47 CYS SG : rot -49:sc= 1.12 USER MOD Set 3.1: A 26 CYS SG : rot 94:sc= -0.561! USER MOD Set 3.2: A 49 CYS SG : rot 116:sc= -1.73 USER MOD Set 4.1: A 14 SER OG : rot -32:sc= 0.0954 USER MOD Set 4.2: A 17 GLN : amide:sc= -0.252 K(o=-0.16,f=-1.4) USER MOD Set 5.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 5.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 CYS SG : rot 22:sc= -0.774 USER MOD Single : A 5 LYS NZ :NH3+ 151:sc= -0.314 (180deg=-1.49!) USER MOD Single : A 6 LYS NZ :NH3+ -124:sc= -2.6! (180deg=-3.53!) USER MOD Single : A 10 ASN : amide:sc= -3.73! C(o=-3.7!,f=-8.5!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -107:sc= -2.79! (180deg=-5.51!) USER MOD Single : A 16 CYS SG : rot -152:sc= 0.306 USER MOD Single : A 20 ASN : amide:sc= -0.0013 K(o=-0.0013,f=-0.67) USER MOD Single : A 21 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.94!) USER MOD Single : A 23 ASN : amide:sc= -5! C(o=-5!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -133:sc= -2.93! (180deg=-5.57!) USER MOD Single : A 30 LYS NZ :NH3+ 158:sc= -4.23! (180deg=-5.29!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.107) USER MOD Single : A 52 CYS SG : rot 180:sc= -2.02! USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 -7.173 -2.370 10.714 1.00 1.00 N ATOM 36 CA CYS A 4 -6.619 -1.110 10.231 1.00 1.00 C ATOM 37 C CYS A 4 -6.004 -1.290 8.848 1.00 1.00 C ATOM 38 O CYS A 4 -5.923 -0.343 8.066 1.00 1.00 O ATOM 39 CB CYS A 4 -5.552 -0.603 11.203 1.00 1.00 C ATOM 40 SG CYS A 4 -6.117 -0.847 12.905 1.00 1.00 S ATOM 0 HA CYS A 4 -7.427 -0.381 10.165 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.615 -1.135 11.040 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.354 0.454 11.023 1.00 1.00 H new ATOM 0 HG CYS A 4 -7.026 -1.776 12.931 1.00 1.00 H new ATOM 45 N LYS A 5 -5.570 -2.512 8.553 1.00 1.00 N ATOM 46 CA LYS A 5 -4.960 -2.803 7.259 1.00 1.00 C ATOM 47 C LYS A 5 -6.003 -3.281 6.252 1.00 1.00 C ATOM 48 O LYS A 5 -6.802 -4.170 6.543 1.00 1.00 O ATOM 49 CB LYS A 5 -3.888 -3.883 7.416 1.00 1.00 C ATOM 50 CG LYS A 5 -2.893 -3.472 8.502 1.00 1.00 C ATOM 51 CD LYS A 5 -2.128 -2.227 8.050 1.00 1.00 C ATOM 52 CE LYS A 5 -0.843 -2.092 8.870 1.00 1.00 C ATOM 53 NZ LYS A 5 0.009 -3.296 8.661 1.00 1.00 N ATOM 0 H LYS A 5 -5.628 -3.310 9.186 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.510 -1.882 6.889 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.352 -4.834 7.677 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.367 -4.031 6.470 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -3.420 -3.269 9.435 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.197 -4.287 8.700 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -1.889 -2.299 6.989 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -2.748 -1.340 8.177 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.302 -1.194 8.572 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.084 -1.983 9.927 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 1.010 -3.037 8.775 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.242 -4.024 9.360 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.145 -3.668 7.702 1.00 1.00 H new ATOM 67 N LYS A 6 -5.977 -2.692 5.061 1.00 1.00 N ATOM 68 CA LYS A 6 -6.909 -3.073 4.006 1.00 1.00 C ATOM 69 C LYS A 6 -6.179 -3.106 2.669 1.00 1.00 C ATOM 70 O LYS A 6 -5.395 -2.211 2.357 1.00 1.00 O ATOM 71 CB LYS A 6 -8.079 -2.086 3.942 1.00 1.00 C ATOM 72 CG LYS A 6 -8.935 -2.228 5.202 1.00 1.00 C ATOM 73 CD LYS A 6 -10.259 -1.488 5.010 1.00 1.00 C ATOM 74 CE LYS A 6 -10.022 0.018 5.125 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.346 0.316 6.419 1.00 1.00 N ATOM 0 H LYS A 6 -5.324 -1.952 4.803 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.306 -4.064 4.226 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.704 -1.066 3.857 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.683 -2.278 3.055 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.123 -3.282 5.409 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.403 -1.824 6.063 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.683 -1.727 4.035 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -10.981 -1.812 5.760 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.409 0.365 4.293 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -10.970 0.552 5.066 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.910 1.006 6.955 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.254 -0.560 6.972 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.401 0.710 6.235 1.00 1.00 H new ATOM 89 N VAL A 7 -6.427 -4.155 1.893 1.00 1.00 N ATOM 90 CA VAL A 7 -5.778 -4.305 0.594 1.00 1.00 C ATOM 91 C VAL A 7 -6.554 -3.583 -0.504 1.00 1.00 C ATOM 92 O VAL A 7 -7.782 -3.657 -0.567 1.00 1.00 O ATOM 93 CB VAL A 7 -5.660 -5.787 0.243 1.00 1.00 C ATOM 94 CG1 VAL A 7 -7.057 -6.391 0.095 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.898 -5.937 -1.075 1.00 1.00 C ATOM 0 H VAL A 7 -7.068 -4.910 2.137 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.786 -3.858 0.661 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.123 -6.307 1.037 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.972 -7.448 -0.155 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.601 -6.283 1.033 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.595 -5.873 -0.698 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.812 -6.994 -1.328 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.436 -5.417 -1.868 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.902 -5.507 -0.970 1.00 1.00 H new ATOM 105 N TYR A 8 -5.824 -2.895 -1.377 1.00 1.00 N ATOM 106 CA TYR A 8 -6.445 -2.161 -2.473 1.00 1.00 C ATOM 107 C TYR A 8 -5.832 -2.581 -3.805 1.00 1.00 C ATOM 108 O TYR A 8 -4.940 -1.913 -4.328 1.00 1.00 O ATOM 109 CB TYR A 8 -6.259 -0.655 -2.274 1.00 1.00 C ATOM 110 CG TYR A 8 -7.305 -0.144 -1.314 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.543 0.298 -1.796 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.040 -0.116 0.061 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.515 0.771 -0.905 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.011 0.356 0.953 1.00 1.00 C ATOM 115 CZ TYR A 8 -9.248 0.799 0.469 1.00 1.00 C ATOM 116 OH TYR A 8 -10.205 1.265 1.348 1.00 1.00 O ATOM 0 H TYR A 8 -4.806 -2.831 -1.347 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.510 -2.391 -2.483 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -5.262 -0.449 -1.886 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -6.343 -0.138 -3.230 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.749 0.274 -2.856 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.086 -0.459 0.434 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.469 1.114 -1.278 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.806 0.378 2.013 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.860 1.216 2.264 1.00 1.00 H new ATOM 126 N GLU A 9 -6.313 -3.696 -4.347 1.00 1.00 N ATOM 127 CA GLU A 9 -5.821 -4.186 -5.630 1.00 1.00 C ATOM 128 C GLU A 9 -6.078 -3.160 -6.723 1.00 1.00 C ATOM 129 O GLU A 9 -6.762 -2.160 -6.505 1.00 1.00 O ATOM 130 CB GLU A 9 -6.509 -5.503 -5.985 1.00 1.00 C ATOM 131 CG GLU A 9 -6.194 -6.547 -4.911 1.00 1.00 C ATOM 132 CD GLU A 9 -7.134 -6.374 -3.724 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.986 -5.504 -3.791 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.988 -7.115 -2.766 1.00 1.00 O ATOM 0 H GLU A 9 -7.038 -4.274 -3.921 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.747 -4.353 -5.550 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.586 -5.355 -6.059 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.168 -5.853 -6.959 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.299 -7.550 -5.325 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -5.159 -6.444 -4.584 1.00 1.00 H new ATOM 141 N ASN A 10 -5.531 -3.418 -7.905 1.00 1.00 N ATOM 142 CA ASN A 10 -5.706 -2.507 -9.026 1.00 1.00 C ATOM 143 C ASN A 10 -4.833 -1.277 -8.835 1.00 1.00 C ATOM 144 O ASN A 10 -4.821 -0.379 -9.677 1.00 1.00 O ATOM 145 CB ASN A 10 -7.173 -2.083 -9.139 1.00 1.00 C ATOM 146 CG ASN A 10 -8.084 -3.245 -8.756 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.618 -4.372 -8.590 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.362 -3.036 -8.603 1.00 1.00 N ATOM 0 H ASN A 10 -4.968 -4.243 -8.110 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.412 -3.019 -9.942 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.365 -1.230 -8.488 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.389 -1.761 -10.158 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.978 -3.807 -8.345 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.746 -2.101 -8.741 1.00 1.00 H new ATOM 155 N TYR A 11 -4.107 -1.233 -7.718 1.00 1.00 N ATOM 156 CA TYR A 11 -3.230 -0.097 -7.462 1.00 1.00 C ATOM 157 C TYR A 11 -1.785 -0.511 -7.162 1.00 1.00 C ATOM 158 O TYR A 11 -0.943 0.342 -6.882 1.00 1.00 O ATOM 159 CB TYR A 11 -3.780 0.724 -6.290 1.00 1.00 C ATOM 160 CG TYR A 11 -4.867 1.648 -6.790 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.153 1.149 -7.032 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.590 3.003 -7.011 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.161 2.005 -7.493 1.00 1.00 C ATOM 164 CE2 TYR A 11 -5.597 3.858 -7.473 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.883 3.359 -7.714 1.00 1.00 C ATOM 166 OH TYR A 11 -7.876 4.202 -8.170 1.00 1.00 O ATOM 0 H TYR A 11 -4.108 -1.952 -6.994 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.210 0.500 -8.374 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.177 0.061 -5.521 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.979 1.302 -5.829 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.367 0.104 -6.863 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.598 3.388 -6.825 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.153 1.620 -7.678 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.382 4.903 -7.644 1.00 1.00 H new ATOM 0 HH TYR A 11 -7.516 5.108 -8.269 1.00 1.00 H new ATOM 176 N PRO A 12 -1.472 -1.778 -7.236 1.00 1.00 N ATOM 177 CA PRO A 12 -0.099 -2.294 -7.000 1.00 1.00 C ATOM 178 C PRO A 12 0.754 -2.075 -8.246 1.00 1.00 C ATOM 179 O PRO A 12 0.424 -2.579 -9.320 1.00 1.00 O ATOM 180 CB PRO A 12 -0.316 -3.795 -6.728 1.00 1.00 C ATOM 181 CG PRO A 12 -1.550 -4.180 -7.499 1.00 1.00 C ATOM 182 CD PRO A 12 -2.417 -2.922 -7.572 1.00 1.00 C ATOM 0 HA PRO A 12 0.420 -1.798 -6.180 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.545 -4.379 -7.052 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.446 -3.984 -5.662 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.291 -4.533 -8.497 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -2.082 -4.991 -7.002 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.851 -2.798 -8.564 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.245 -2.971 -6.865 1.00 1.00 H new ATOM 190 N VAL A 13 1.827 -1.304 -8.114 1.00 1.00 N ATOM 191 CA VAL A 13 2.675 -1.007 -9.266 1.00 1.00 C ATOM 192 C VAL A 13 4.153 -1.127 -8.916 1.00 1.00 C ATOM 193 O VAL A 13 4.555 -0.870 -7.782 1.00 1.00 O ATOM 194 CB VAL A 13 2.397 0.416 -9.749 1.00 1.00 C ATOM 195 CG1 VAL A 13 3.017 0.624 -11.131 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.888 0.644 -9.825 1.00 1.00 C ATOM 0 H VAL A 13 2.129 -0.879 -7.237 1.00 1.00 H new ATOM 0 HA VAL A 13 2.444 -1.730 -10.048 1.00 1.00 H new ATOM 0 HB VAL A 13 2.837 1.126 -9.048 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.816 1.640 -11.471 1.00 1.00 H new ATOM 0 HG12 VAL A 13 4.094 0.467 -11.074 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.584 -0.086 -11.835 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.690 1.659 -10.170 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.447 -0.068 -10.522 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.449 0.504 -8.837 1.00 1.00 H new ATOM 206 N SER A 14 4.961 -1.500 -9.904 1.00 1.00 N ATOM 207 CA SER A 14 6.395 -1.616 -9.689 1.00 1.00 C ATOM 208 C SER A 14 6.909 -0.343 -9.029 1.00 1.00 C ATOM 209 O SER A 14 7.826 -0.376 -8.209 1.00 1.00 O ATOM 210 CB SER A 14 7.110 -1.836 -11.022 1.00 1.00 C ATOM 211 OG SER A 14 8.491 -2.080 -10.784 1.00 1.00 O ATOM 0 H SER A 14 4.650 -1.724 -10.849 1.00 1.00 H new ATOM 0 HA SER A 14 6.595 -2.469 -9.040 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.666 -2.680 -11.550 1.00 1.00 H new ATOM 0 HB3 SER A 14 6.989 -0.961 -11.661 1.00 1.00 H new ATOM 0 HG SER A 14 8.781 -1.578 -9.994 1.00 1.00 H new ATOM 217 N LYS A 15 6.293 0.782 -9.391 1.00 1.00 N ATOM 218 CA LYS A 15 6.672 2.070 -8.825 1.00 1.00 C ATOM 219 C LYS A 15 6.473 2.055 -7.314 1.00 1.00 C ATOM 220 O LYS A 15 7.149 2.774 -6.580 1.00 1.00 O ATOM 221 CB LYS A 15 5.823 3.186 -9.442 1.00 1.00 C ATOM 222 CG LYS A 15 6.097 3.272 -10.944 1.00 1.00 C ATOM 223 CD LYS A 15 5.582 4.609 -11.482 1.00 1.00 C ATOM 224 CE LYS A 15 4.067 4.691 -11.284 1.00 1.00 C ATOM 225 NZ LYS A 15 3.770 5.064 -9.873 1.00 1.00 N ATOM 0 H LYS A 15 5.533 0.825 -10.070 1.00 1.00 H new ATOM 0 HA LYS A 15 7.723 2.254 -9.048 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.765 2.991 -9.266 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.055 4.138 -8.965 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.166 3.179 -11.135 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.607 2.447 -11.461 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.072 5.434 -10.965 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.827 4.706 -12.540 1.00 1.00 H new ATOM 0 HE2 LYS A 15 3.640 5.428 -11.964 1.00 1.00 H new ATOM 0 HE3 LYS A 15 3.606 3.733 -11.523 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 3.402 4.235 -9.365 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 4.641 5.395 -9.411 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 3.060 5.823 -9.857 1.00 1.00 H new ATOM 239 N CYS A 16 5.539 1.225 -6.858 1.00 1.00 N ATOM 240 CA CYS A 16 5.257 1.121 -5.431 1.00 1.00 C ATOM 241 C CYS A 16 6.464 0.544 -4.698 1.00 1.00 C ATOM 242 O CYS A 16 6.622 0.742 -3.494 1.00 1.00 O ATOM 243 CB CYS A 16 4.033 0.232 -5.201 1.00 1.00 C ATOM 244 SG CYS A 16 2.654 0.840 -6.204 1.00 1.00 S ATOM 0 H CYS A 16 4.970 0.620 -7.450 1.00 1.00 H new ATOM 0 HA CYS A 16 5.050 2.117 -5.041 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.264 -0.800 -5.467 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.760 0.236 -4.146 1.00 1.00 H new ATOM 0 HG CYS A 16 1.530 0.534 -5.627 1.00 1.00 H new ATOM 249 N GLN A 17 7.315 -0.163 -5.434 1.00 1.00 N ATOM 250 CA GLN A 17 8.512 -0.744 -4.842 1.00 1.00 C ATOM 251 C GLN A 17 9.175 0.267 -3.913 1.00 1.00 C ATOM 252 O GLN A 17 10.009 -0.088 -3.080 1.00 1.00 O ATOM 253 CB GLN A 17 9.494 -1.157 -5.942 1.00 1.00 C ATOM 254 CG GLN A 17 10.071 0.095 -6.604 1.00 1.00 C ATOM 255 CD GLN A 17 10.764 -0.276 -7.912 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.265 -1.115 -8.662 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.890 0.302 -8.229 1.00 1.00 N ATOM 0 H GLN A 17 7.199 -0.346 -6.431 1.00 1.00 H new ATOM 0 HA GLN A 17 8.229 -1.626 -4.268 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.297 -1.761 -5.520 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.987 -1.774 -6.684 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.275 0.814 -6.796 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.780 0.577 -5.932 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.300 0.997 -7.605 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.360 0.059 -9.101 1.00 1.00 H new ATOM 266 N LEU A 18 8.792 1.531 -4.066 1.00 1.00 N ATOM 267 CA LEU A 18 9.340 2.596 -3.233 1.00 1.00 C ATOM 268 C LEU A 18 8.392 2.908 -2.082 1.00 1.00 C ATOM 269 O LEU A 18 7.374 3.574 -2.269 1.00 1.00 O ATOM 270 CB LEU A 18 9.558 3.860 -4.069 1.00 1.00 C ATOM 271 CG LEU A 18 10.477 3.545 -5.251 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.641 4.794 -6.118 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.845 3.106 -4.726 1.00 1.00 C ATOM 0 H LEU A 18 8.108 1.842 -4.756 1.00 1.00 H new ATOM 0 HA LEU A 18 10.295 2.261 -2.829 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.602 4.238 -4.430 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.998 4.644 -3.453 1.00 1.00 H new ATOM 0 HG LEU A 18 10.041 2.744 -5.848 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.296 4.569 -6.960 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.666 5.109 -6.490 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.078 5.595 -5.522 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.502 2.881 -5.566 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.280 3.908 -4.130 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.729 2.216 -4.108 1.00 1.00 H new ATOM 285 N ALA A 19 8.728 2.419 -0.893 1.00 1.00 N ATOM 286 CA ALA A 19 7.897 2.659 0.281 1.00 1.00 C ATOM 287 C ALA A 19 7.475 4.122 0.345 1.00 1.00 C ATOM 288 O ALA A 19 6.551 4.481 1.075 1.00 1.00 O ATOM 289 CB ALA A 19 8.662 2.287 1.550 1.00 1.00 C ATOM 0 H ALA A 19 9.562 1.859 -0.717 1.00 1.00 H new ATOM 0 HA ALA A 19 7.004 2.038 0.205 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.033 2.470 2.421 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.935 1.232 1.514 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.565 2.893 1.621 1.00 1.00 H new ATOM 295 N ASN A 20 8.151 4.962 -0.431 1.00 1.00 N ATOM 296 CA ASN A 20 7.834 6.385 -0.455 1.00 1.00 C ATOM 297 C ASN A 20 6.632 6.635 -1.358 1.00 1.00 C ATOM 298 O ASN A 20 5.694 7.337 -0.982 1.00 1.00 O ATOM 299 CB ASN A 20 9.038 7.183 -0.963 1.00 1.00 C ATOM 300 CG ASN A 20 10.192 7.070 0.028 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.981 7.141 1.239 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.406 6.896 -0.416 1.00 1.00 N ATOM 0 H ASN A 20 8.916 4.685 -1.047 1.00 1.00 H new ATOM 0 HA ASN A 20 7.594 6.709 0.558 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.347 6.809 -1.939 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.762 8.229 -1.095 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.183 6.818 0.240 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.578 6.837 -1.420 1.00 1.00 H new ATOM 309 N GLN A 21 6.664 6.043 -2.547 1.00 1.00 N ATOM 310 CA GLN A 21 5.565 6.186 -3.494 1.00 1.00 C ATOM 311 C GLN A 21 4.283 5.600 -2.910 1.00 1.00 C ATOM 312 O GLN A 21 3.195 6.144 -3.098 1.00 1.00 O ATOM 313 CB GLN A 21 5.906 5.459 -4.797 1.00 1.00 C ATOM 314 CG GLN A 21 7.065 6.174 -5.496 1.00 1.00 C ATOM 315 CD GLN A 21 6.569 7.467 -6.131 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.373 7.615 -6.389 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.421 8.418 -6.403 1.00 1.00 N ATOM 0 H GLN A 21 7.435 5.462 -2.877 1.00 1.00 H new ATOM 0 HA GLN A 21 5.414 7.247 -3.695 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.177 4.424 -4.588 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.034 5.434 -5.450 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.856 6.391 -4.778 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.496 5.526 -6.259 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.410 8.293 -6.188 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.097 9.286 -6.830 1.00 1.00 H new ATOM 326 N CYS A 22 4.424 4.478 -2.213 1.00 1.00 N ATOM 327 CA CYS A 22 3.277 3.789 -1.630 1.00 1.00 C ATOM 328 C CYS A 22 2.455 4.715 -0.736 1.00 1.00 C ATOM 329 O CYS A 22 1.262 4.915 -0.965 1.00 1.00 O ATOM 330 CB CYS A 22 3.756 2.598 -0.803 1.00 1.00 C ATOM 331 SG CYS A 22 4.598 1.416 -1.886 1.00 1.00 S ATOM 0 H CYS A 22 5.321 4.026 -2.038 1.00 1.00 H new ATOM 0 HA CYS A 22 2.644 3.452 -2.451 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.433 2.935 -0.018 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.910 2.119 -0.311 1.00 1.00 H new ATOM 0 HG CYS A 22 3.872 0.344 -2.006 1.00 1.00 H new ATOM 336 N ASN A 23 3.093 5.260 0.294 1.00 1.00 N ATOM 337 CA ASN A 23 2.392 6.113 1.251 1.00 1.00 C ATOM 338 C ASN A 23 1.941 7.425 0.609 1.00 1.00 C ATOM 339 O ASN A 23 0.827 7.888 0.851 1.00 1.00 O ATOM 340 CB ASN A 23 3.298 6.409 2.446 1.00 1.00 C ATOM 341 CG ASN A 23 4.324 7.476 2.080 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.926 7.418 1.009 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.563 8.451 2.915 1.00 1.00 N ATOM 0 H ASN A 23 4.086 5.129 0.488 1.00 1.00 H new ATOM 0 HA ASN A 23 1.503 5.578 1.586 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.698 6.746 3.291 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.807 5.498 2.760 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.250 9.167 2.680 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.062 8.497 3.802 1.00 1.00 H new ATOM 350 N TYR A 24 2.807 8.022 -0.201 1.00 1.00 N ATOM 351 CA TYR A 24 2.472 9.277 -0.864 1.00 1.00 C ATOM 352 C TYR A 24 1.337 9.077 -1.865 1.00 1.00 C ATOM 353 O TYR A 24 0.331 9.786 -1.829 1.00 1.00 O ATOM 354 CB TYR A 24 3.697 9.826 -1.592 1.00 1.00 C ATOM 355 CG TYR A 24 4.410 10.818 -0.704 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.060 12.172 -0.745 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.421 10.382 0.162 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.720 13.091 0.080 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.081 11.301 0.987 1.00 1.00 C ATOM 360 CZ TYR A 24 5.730 12.656 0.946 1.00 1.00 C ATOM 361 OH TYR A 24 6.380 13.562 1.759 1.00 1.00 O ATOM 0 H TYR A 24 3.737 7.662 -0.413 1.00 1.00 H new ATOM 0 HA TYR A 24 2.148 9.987 -0.103 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.370 9.011 -1.858 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.395 10.307 -2.522 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.281 12.508 -1.413 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.691 9.337 0.193 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.450 14.136 0.048 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.860 10.965 1.655 1.00 1.00 H new ATOM 0 HH TYR A 24 7.052 13.095 2.298 1.00 1.00 H new ATOM 371 N ASP A 25 1.509 8.110 -2.759 1.00 1.00 N ATOM 372 CA ASP A 25 0.499 7.830 -3.774 1.00 1.00 C ATOM 373 C ASP A 25 -0.814 7.385 -3.134 1.00 1.00 C ATOM 374 O ASP A 25 -1.887 7.853 -3.513 1.00 1.00 O ATOM 375 CB ASP A 25 1.001 6.737 -4.716 1.00 1.00 C ATOM 376 CG ASP A 25 2.287 7.187 -5.399 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.596 8.364 -5.319 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.943 6.348 -5.994 1.00 1.00 O ATOM 0 H ASP A 25 2.333 7.510 -2.802 1.00 1.00 H new ATOM 0 HA ASP A 25 0.318 8.747 -4.335 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.179 5.818 -4.158 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.241 6.514 -5.465 1.00 1.00 H new ATOM 383 N CYS A 26 -0.725 6.481 -2.165 1.00 1.00 N ATOM 384 CA CYS A 26 -1.918 5.994 -1.483 1.00 1.00 C ATOM 385 C CYS A 26 -2.675 7.155 -0.845 1.00 1.00 C ATOM 386 O CYS A 26 -3.898 7.244 -0.953 1.00 1.00 O ATOM 387 CB CYS A 26 -1.527 4.975 -0.411 1.00 1.00 C ATOM 388 SG CYS A 26 -0.966 3.449 -1.206 1.00 1.00 S ATOM 0 H CYS A 26 0.151 6.074 -1.837 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.567 5.512 -2.214 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.737 5.381 0.221 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.378 4.768 0.237 1.00 1.00 H new ATOM 0 HG CYS A 26 0.326 3.481 -1.343 1.00 1.00 H new ATOM 393 N LYS A 27 -1.941 8.048 -0.191 1.00 1.00 N ATOM 394 CA LYS A 27 -2.554 9.213 0.434 1.00 1.00 C ATOM 395 C LYS A 27 -3.369 9.986 -0.596 1.00 1.00 C ATOM 396 O LYS A 27 -4.480 10.437 -0.317 1.00 1.00 O ATOM 397 CB LYS A 27 -1.469 10.118 1.023 1.00 1.00 C ATOM 398 CG LYS A 27 -1.003 9.555 2.367 1.00 1.00 C ATOM 399 CD LYS A 27 0.353 10.160 2.735 1.00 1.00 C ATOM 400 CE LYS A 27 0.207 11.674 2.908 1.00 1.00 C ATOM 401 NZ LYS A 27 0.170 12.325 1.569 1.00 1.00 N ATOM 0 H LYS A 27 -0.929 7.989 -0.080 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.215 8.881 1.234 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.627 10.187 0.335 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.857 11.128 1.155 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.736 9.782 3.141 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.925 8.469 2.310 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.725 9.712 3.657 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.084 9.941 1.957 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.705 11.902 3.460 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.040 12.066 3.492 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.813 13.142 1.562 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.469 11.643 0.843 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.798 12.645 1.365 1.00 1.00 H new ATOM 415 N LEU A 28 -2.800 10.134 -1.788 1.00 1.00 N ATOM 416 CA LEU A 28 -3.469 10.849 -2.870 1.00 1.00 C ATOM 417 C LEU A 28 -4.642 10.044 -3.420 1.00 1.00 C ATOM 418 O LEU A 28 -5.636 10.609 -3.873 1.00 1.00 O ATOM 419 CB LEU A 28 -2.478 11.107 -4.009 1.00 1.00 C ATOM 420 CG LEU A 28 -1.343 12.003 -3.509 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.270 12.117 -4.593 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.893 13.397 -3.190 1.00 1.00 C ATOM 0 H LEU A 28 -1.879 9.769 -2.029 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.842 11.791 -2.468 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.075 10.163 -4.375 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.988 11.582 -4.847 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.908 11.569 -2.609 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.539 12.755 -4.238 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.123 11.126 -4.822 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.706 12.551 -5.493 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.084 14.035 -2.834 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.328 13.831 -4.090 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.659 13.318 -2.419 1.00 1.00 H new ATOM 434 N ASP A 29 -4.503 8.722 -3.411 1.00 1.00 N ATOM 435 CA ASP A 29 -5.539 7.851 -3.959 1.00 1.00 C ATOM 436 C ASP A 29 -6.483 7.296 -2.892 1.00 1.00 C ATOM 437 O ASP A 29 -7.691 7.525 -2.946 1.00 1.00 O ATOM 438 CB ASP A 29 -4.881 6.678 -4.686 1.00 1.00 C ATOM 439 CG ASP A 29 -4.142 7.175 -5.923 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.328 8.326 -6.277 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.400 6.395 -6.498 1.00 1.00 O ATOM 0 H ASP A 29 -3.691 8.233 -3.034 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.134 8.459 -4.640 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.186 6.170 -4.018 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.638 5.948 -4.974 1.00 1.00 H new ATOM 446 N LYS A 30 -5.941 6.524 -1.956 1.00 1.00 N ATOM 447 CA LYS A 30 -6.776 5.891 -0.937 1.00 1.00 C ATOM 448 C LYS A 30 -6.722 6.611 0.409 1.00 1.00 C ATOM 449 O LYS A 30 -7.216 6.095 1.412 1.00 1.00 O ATOM 450 CB LYS A 30 -6.332 4.439 -0.765 1.00 1.00 C ATOM 451 CG LYS A 30 -6.236 3.781 -2.144 1.00 1.00 C ATOM 452 CD LYS A 30 -7.601 3.837 -2.836 1.00 1.00 C ATOM 453 CE LYS A 30 -7.608 2.875 -4.025 1.00 1.00 C ATOM 454 NZ LYS A 30 -6.647 3.355 -5.058 1.00 1.00 N ATOM 0 H LYS A 30 -4.944 6.323 -1.880 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.810 5.944 -1.279 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.367 4.398 -0.260 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -7.043 3.900 -0.139 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.488 4.292 -2.751 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.911 2.746 -2.042 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -8.389 3.569 -2.132 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.808 4.852 -3.174 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -7.335 1.872 -3.697 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -8.611 2.810 -4.448 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -6.367 2.560 -5.668 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.098 4.093 -5.636 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.804 3.747 -4.592 1.00 1.00 H new ATOM 468 N HIS A 31 -6.145 7.804 0.430 1.00 1.00 N ATOM 469 CA HIS A 31 -6.073 8.579 1.665 1.00 1.00 C ATOM 470 C HIS A 31 -5.501 7.743 2.810 1.00 1.00 C ATOM 471 O HIS A 31 -5.844 7.958 3.974 1.00 1.00 O ATOM 472 CB HIS A 31 -7.472 9.065 2.044 1.00 1.00 C ATOM 473 CG HIS A 31 -8.148 9.644 0.829 1.00 1.00 C ATOM 474 ND1 HIS A 31 -7.861 10.916 0.358 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.102 9.138 -0.022 1.00 1.00 C ATOM 476 CE1 HIS A 31 -8.626 11.131 -0.728 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.402 10.079 -1.002 1.00 1.00 N ATOM 0 H HIS A 31 -5.724 8.254 -0.383 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.412 9.429 1.496 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.061 8.238 2.442 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.407 9.817 2.830 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.550 8.159 0.058 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -8.614 12.043 -1.307 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -10.071 9.985 -1.766 1.00 1.00 H new ATOM 485 N ALA A 32 -4.623 6.802 2.481 1.00 1.00 N ATOM 486 CA ALA A 32 -4.004 5.965 3.503 1.00 1.00 C ATOM 487 C ALA A 32 -3.079 6.809 4.371 1.00 1.00 C ATOM 488 O ALA A 32 -2.512 7.795 3.904 1.00 1.00 O ATOM 489 CB ALA A 32 -3.210 4.833 2.848 1.00 1.00 C ATOM 0 H ALA A 32 -4.326 6.601 1.526 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.787 5.533 4.126 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.753 4.215 3.621 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.880 4.221 2.243 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.431 5.255 2.213 1.00 1.00 H new ATOM 495 N ARG A 33 -2.930 6.424 5.634 1.00 1.00 N ATOM 496 CA ARG A 33 -2.084 7.181 6.551 1.00 1.00 C ATOM 497 C ARG A 33 -0.604 6.938 6.271 1.00 1.00 C ATOM 498 O ARG A 33 0.203 7.867 6.303 1.00 1.00 O ATOM 499 CB ARG A 33 -2.386 6.788 7.997 1.00 1.00 C ATOM 500 CG ARG A 33 -3.885 6.942 8.262 1.00 1.00 C ATOM 501 CD ARG A 33 -4.257 8.426 8.243 1.00 1.00 C ATOM 502 NE ARG A 33 -5.554 8.630 8.876 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.680 8.268 8.270 1.00 1.00 C ATOM 504 NH1 ARG A 33 -6.635 7.719 7.087 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.829 8.460 8.857 1.00 1.00 N ATOM 0 H ARG A 33 -3.377 5.603 6.043 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.302 8.238 6.399 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.077 5.758 8.178 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.818 7.416 8.683 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.456 6.403 7.506 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.141 6.504 9.227 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.495 9.006 8.764 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.285 8.788 7.215 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.598 9.058 9.801 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.736 7.568 6.629 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.498 7.441 6.621 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.864 8.888 9.782 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.693 8.182 8.391 1.00 1.00 H new ATOM 519 N SER A 34 -0.251 5.683 6.017 1.00 1.00 N ATOM 520 CA SER A 34 1.144 5.331 5.774 1.00 1.00 C ATOM 521 C SER A 34 1.305 4.506 4.497 1.00 1.00 C ATOM 522 O SER A 34 2.425 4.220 4.074 1.00 1.00 O ATOM 523 CB SER A 34 1.677 4.535 6.960 1.00 1.00 C ATOM 524 OG SER A 34 2.886 5.123 7.417 1.00 1.00 O ATOM 0 H SER A 34 -0.903 4.900 5.974 1.00 1.00 H new ATOM 0 HA SER A 34 1.709 6.255 5.651 1.00 1.00 H new ATOM 0 HB2 SER A 34 0.940 4.521 7.763 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.851 3.499 6.668 1.00 1.00 H new ATOM 0 HG SER A 34 3.229 4.614 8.181 1.00 1.00 H new ATOM 530 N GLY A 35 0.189 4.127 3.887 1.00 1.00 N ATOM 531 CA GLY A 35 0.238 3.328 2.668 1.00 1.00 C ATOM 532 C GLY A 35 1.522 2.505 2.605 1.00 1.00 C ATOM 533 O GLY A 35 2.600 3.042 2.345 1.00 1.00 O ATOM 0 H GLY A 35 -0.751 4.356 4.211 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.626 2.664 2.629 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.178 3.982 1.798 1.00 1.00 H new ATOM 537 N GLU A 36 1.400 1.203 2.835 1.00 1.00 N ATOM 538 CA GLU A 36 2.562 0.319 2.823 1.00 1.00 C ATOM 539 C GLU A 36 2.325 -0.841 1.861 1.00 1.00 C ATOM 540 O GLU A 36 1.214 -1.362 1.765 1.00 1.00 O ATOM 541 CB GLU A 36 2.836 -0.218 4.230 1.00 1.00 C ATOM 542 CG GLU A 36 3.131 0.951 5.174 1.00 1.00 C ATOM 543 CD GLU A 36 4.429 1.639 4.763 1.00 1.00 C ATOM 544 OE1 GLU A 36 5.191 1.032 4.029 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.641 2.763 5.188 1.00 1.00 O ATOM 0 H GLU A 36 0.514 0.737 3.031 1.00 1.00 H new ATOM 0 HA GLU A 36 3.430 0.888 2.489 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.975 -0.782 4.590 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.681 -0.906 4.210 1.00 1.00 H new ATOM 0 HG2 GLU A 36 2.308 1.665 5.150 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.210 0.590 6.199 1.00 1.00 H new ATOM 552 N CYS A 37 3.373 -1.233 1.144 1.00 1.00 N ATOM 553 CA CYS A 37 3.268 -2.332 0.190 1.00 1.00 C ATOM 554 C CYS A 37 4.032 -3.563 0.673 1.00 1.00 C ATOM 555 O CYS A 37 5.118 -3.453 1.242 1.00 1.00 O ATOM 556 CB CYS A 37 3.825 -1.892 -1.161 1.00 1.00 C ATOM 557 SG CYS A 37 2.604 -0.865 -2.015 1.00 1.00 S ATOM 0 H CYS A 37 4.299 -0.810 1.204 1.00 1.00 H new ATOM 0 HA CYS A 37 2.215 -2.597 0.095 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.750 -1.333 -1.020 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.069 -2.765 -1.767 1.00 1.00 H new ATOM 0 HG CYS A 37 1.785 -1.626 -2.679 1.00 1.00 H new ATOM 562 N PHE A 38 3.456 -4.739 0.430 1.00 1.00 N ATOM 563 CA PHE A 38 4.084 -5.989 0.839 1.00 1.00 C ATOM 564 C PHE A 38 4.180 -6.944 -0.346 1.00 1.00 C ATOM 565 O PHE A 38 3.500 -6.766 -1.356 1.00 1.00 O ATOM 566 CB PHE A 38 3.275 -6.647 1.959 1.00 1.00 C ATOM 567 CG PHE A 38 3.219 -5.723 3.150 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.278 -4.688 3.187 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.106 -5.902 4.218 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.225 -3.829 4.291 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.053 -5.043 5.322 1.00 1.00 C ATOM 572 CZ PHE A 38 3.112 -4.008 5.360 1.00 1.00 C ATOM 0 H PHE A 38 2.560 -4.850 -0.046 1.00 1.00 H new ATOM 0 HA PHE A 38 5.087 -5.767 1.203 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.266 -6.870 1.611 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.731 -7.595 2.242 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.592 -4.552 2.364 1.00 1.00 H new ATOM 0 HD2 PHE A 38 4.831 -6.702 4.190 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.500 -3.029 4.318 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.739 -5.179 6.145 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.070 -3.347 6.213 1.00 1.00 H new ATOM 582 N TYR A 39 5.028 -7.959 -0.215 1.00 1.00 N ATOM 583 CA TYR A 39 5.200 -8.938 -1.282 1.00 1.00 C ATOM 584 C TYR A 39 4.280 -10.134 -1.061 1.00 1.00 C ATOM 585 O TYR A 39 4.302 -10.756 0.000 1.00 1.00 O ATOM 586 CB TYR A 39 6.655 -9.411 -1.328 1.00 1.00 C ATOM 587 CG TYR A 39 7.552 -8.250 -1.683 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.821 -7.259 -0.732 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.114 -8.165 -2.963 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.653 -6.182 -1.061 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.945 -7.088 -3.291 1.00 1.00 C ATOM 592 CZ TYR A 39 9.216 -6.096 -2.340 1.00 1.00 C ATOM 593 OH TYR A 39 10.035 -5.035 -2.664 1.00 1.00 O ATOM 0 H TYR A 39 5.602 -8.124 0.612 1.00 1.00 H new ATOM 0 HA TYR A 39 4.943 -8.465 -2.230 1.00 1.00 H new ATOM 0 HB2 TYR A 39 6.944 -9.826 -0.362 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.766 -10.208 -2.063 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.387 -7.325 0.255 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.906 -8.930 -3.696 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.861 -5.417 -0.328 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.378 -7.022 -4.278 1.00 1.00 H new ATOM 0 HH TYR A 39 10.342 -5.130 -3.590 1.00 1.00 H new ATOM 603 N ASP A 40 3.473 -10.448 -2.068 1.00 1.00 N ATOM 604 CA ASP A 40 2.552 -11.574 -1.972 1.00 1.00 C ATOM 605 C ASP A 40 3.099 -12.780 -2.730 1.00 1.00 C ATOM 606 O ASP A 40 4.255 -12.787 -3.152 1.00 1.00 O ATOM 607 CB ASP A 40 1.189 -11.185 -2.549 1.00 1.00 C ATOM 608 CG ASP A 40 1.309 -10.938 -4.048 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.412 -11.041 -4.560 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.297 -10.646 -4.664 1.00 1.00 O ATOM 0 H ASP A 40 3.437 -9.943 -2.954 1.00 1.00 H new ATOM 0 HA ASP A 40 2.441 -11.838 -0.920 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.465 -11.978 -2.359 1.00 1.00 H new ATOM 0 HB3 ASP A 40 0.817 -10.288 -2.053 1.00 1.00 H new ATOM 615 N GLU A 41 2.260 -13.798 -2.898 1.00 1.00 N ATOM 616 CA GLU A 41 2.672 -15.004 -3.606 1.00 1.00 C ATOM 617 C GLU A 41 2.900 -14.704 -5.085 1.00 1.00 C ATOM 618 O GLU A 41 3.738 -15.331 -5.733 1.00 1.00 O ATOM 619 CB GLU A 41 1.599 -16.085 -3.464 1.00 1.00 C ATOM 620 CG GLU A 41 1.468 -16.486 -1.993 1.00 1.00 C ATOM 621 CD GLU A 41 0.728 -15.400 -1.221 1.00 1.00 C ATOM 622 OE1 GLU A 41 0.067 -14.595 -1.856 1.00 1.00 O ATOM 623 OE2 GLU A 41 0.832 -15.389 -0.006 1.00 1.00 O ATOM 0 H GLU A 41 1.299 -13.812 -2.557 1.00 1.00 H new ATOM 0 HA GLU A 41 3.606 -15.359 -3.169 1.00 1.00 H new ATOM 0 HB2 GLU A 41 0.644 -15.715 -3.837 1.00 1.00 H new ATOM 0 HB3 GLU A 41 1.862 -16.954 -4.067 1.00 1.00 H new ATOM 0 HG2 GLU A 41 0.932 -17.431 -1.912 1.00 1.00 H new ATOM 0 HG3 GLU A 41 2.456 -16.642 -1.561 1.00 1.00 H new ATOM 630 N LYS A 42 2.149 -13.741 -5.610 1.00 1.00 N ATOM 631 CA LYS A 42 2.277 -13.364 -7.014 1.00 1.00 C ATOM 632 C LYS A 42 3.575 -12.598 -7.248 1.00 1.00 C ATOM 633 O LYS A 42 3.842 -12.137 -8.358 1.00 1.00 O ATOM 634 CB LYS A 42 1.091 -12.492 -7.431 1.00 1.00 C ATOM 635 CG LYS A 42 -0.217 -13.220 -7.119 1.00 1.00 C ATOM 636 CD LYS A 42 -1.397 -12.390 -7.629 1.00 1.00 C ATOM 637 CE LYS A 42 -2.709 -13.031 -7.171 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.931 -12.732 -5.728 1.00 1.00 N ATOM 0 H LYS A 42 1.450 -13.211 -5.089 1.00 1.00 H new ATOM 0 HA LYS A 42 2.290 -14.274 -7.614 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.124 -11.539 -6.902 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.149 -12.267 -8.496 1.00 1.00 H new ATOM 0 HG2 LYS A 42 -0.220 -14.203 -7.590 1.00 1.00 H new ATOM 0 HG3 LYS A 42 -0.309 -13.381 -6.045 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.327 -11.370 -7.252 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.370 -12.330 -8.717 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -3.539 -12.649 -7.765 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.674 -14.109 -7.329 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.910 -12.971 -5.471 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -2.274 -13.296 -5.152 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.764 -11.720 -5.553 1.00 1.00 H new ATOM 652 N ARG A 43 4.373 -12.461 -6.196 1.00 1.00 N ATOM 653 CA ARG A 43 5.637 -11.741 -6.295 1.00 1.00 C ATOM 654 C ARG A 43 5.389 -10.291 -6.701 1.00 1.00 C ATOM 655 O ARG A 43 6.292 -9.607 -7.183 1.00 1.00 O ATOM 656 CB ARG A 43 6.549 -12.416 -7.322 1.00 1.00 C ATOM 657 CG ARG A 43 6.499 -13.933 -7.129 1.00 1.00 C ATOM 658 CD ARG A 43 6.837 -14.274 -5.677 1.00 1.00 C ATOM 659 NE ARG A 43 7.860 -13.366 -5.168 1.00 1.00 N ATOM 660 CZ ARG A 43 9.153 -13.610 -5.359 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.526 -14.674 -6.016 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.049 -12.783 -4.894 1.00 1.00 N ATOM 0 H ARG A 43 4.169 -12.836 -5.270 1.00 1.00 H new ATOM 0 HA ARG A 43 6.123 -11.758 -5.320 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.232 -12.156 -8.332 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.572 -12.058 -7.207 1.00 1.00 H new ATOM 0 HG2 ARG A 43 5.508 -14.310 -7.381 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.205 -14.419 -7.802 1.00 1.00 H new ATOM 0 HD2 ARG A 43 5.940 -14.204 -5.062 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.189 -15.303 -5.611 1.00 1.00 H new ATOM 0 HE ARG A 43 7.578 -12.530 -4.657 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.826 -15.318 -6.383 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.518 -14.861 -6.163 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.757 -11.949 -4.384 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.041 -12.970 -5.041 1.00 1.00 H new ATOM 676 N ASN A 44 4.159 -9.830 -6.498 1.00 1.00 N ATOM 677 CA ASN A 44 3.800 -8.460 -6.841 1.00 1.00 C ATOM 678 C ASN A 44 3.629 -7.627 -5.575 1.00 1.00 C ATOM 679 O ASN A 44 3.360 -8.164 -4.501 1.00 1.00 O ATOM 680 CB ASN A 44 2.498 -8.445 -7.647 1.00 1.00 C ATOM 681 CG ASN A 44 1.315 -8.173 -6.723 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.249 -8.718 -5.620 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.372 -7.357 -7.107 1.00 1.00 N ATOM 0 H ASN A 44 3.399 -10.382 -6.100 1.00 1.00 H new ATOM 0 HA ASN A 44 4.600 -8.031 -7.444 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.549 -7.679 -8.421 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.363 -9.401 -8.153 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.421 -7.170 -6.494 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.428 -6.907 -8.020 1.00 1.00 H new ATOM 690 N LEU A 45 3.790 -6.315 -5.708 1.00 1.00 N ATOM 691 CA LEU A 45 3.667 -5.421 -4.562 1.00 1.00 C ATOM 692 C LEU A 45 2.203 -5.077 -4.301 1.00 1.00 C ATOM 693 O LEU A 45 1.594 -4.309 -5.047 1.00 1.00 O ATOM 694 CB LEU A 45 4.461 -4.138 -4.816 1.00 1.00 C ATOM 695 CG LEU A 45 5.860 -4.494 -5.322 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.582 -3.223 -5.768 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.655 -5.161 -4.196 1.00 1.00 C ATOM 0 H LEU A 45 4.004 -5.850 -6.590 1.00 1.00 H new ATOM 0 HA LEU A 45 4.067 -5.928 -3.684 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.945 -3.518 -5.549 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.532 -3.554 -3.898 1.00 1.00 H new ATOM 0 HG LEU A 45 5.776 -5.179 -6.166 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.579 -3.478 -6.128 1.00 1.00 H new ATOM 0 HD12 LEU A 45 6.018 -2.746 -6.569 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.665 -2.537 -4.925 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.652 -5.415 -4.556 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.737 -4.475 -3.353 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.142 -6.068 -3.877 1.00 1.00 H new ATOM 709 N GLN A 46 1.647 -5.650 -3.238 1.00 1.00 N ATOM 710 CA GLN A 46 0.255 -5.392 -2.884 1.00 1.00 C ATOM 711 C GLN A 46 0.143 -4.134 -2.027 1.00 1.00 C ATOM 712 O GLN A 46 0.769 -4.032 -0.971 1.00 1.00 O ATOM 713 CB GLN A 46 -0.318 -6.588 -2.120 1.00 1.00 C ATOM 714 CG GLN A 46 -0.469 -7.775 -3.074 1.00 1.00 C ATOM 715 CD GLN A 46 -1.555 -7.481 -4.104 1.00 1.00 C ATOM 716 OE1 GLN A 46 -1.492 -8.038 -5.282 1.00 1.00 O flip ATOM 717 NE2 GLN A 46 -2.486 -6.725 -3.826 1.00 1.00 N flip ATOM 0 H GLN A 46 2.134 -6.291 -2.611 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.313 -5.242 -3.802 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.340 -6.854 -1.292 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.285 -6.329 -1.688 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.478 -7.970 -3.577 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.723 -8.674 -2.512 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -2.533 -6.291 -2.904 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -3.211 -6.533 -4.518 1.00 1.00 H new ATOM 726 N CYS A 47 -0.656 -3.180 -2.490 1.00 1.00 N ATOM 727 CA CYS A 47 -0.841 -1.928 -1.764 1.00 1.00 C ATOM 728 C CYS A 47 -1.822 -2.114 -0.607 1.00 1.00 C ATOM 729 O CYS A 47 -3.032 -2.216 -0.817 1.00 1.00 O ATOM 730 CB CYS A 47 -1.367 -0.849 -2.711 1.00 1.00 C ATOM 731 SG CYS A 47 -0.077 -0.412 -3.903 1.00 1.00 S ATOM 0 H CYS A 47 -1.184 -3.248 -3.360 1.00 1.00 H new ATOM 0 HA CYS A 47 0.123 -1.620 -1.360 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.253 -1.209 -3.234 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.667 0.032 -2.144 1.00 1.00 H new ATOM 0 HG CYS A 47 1.035 -0.175 -3.272 1.00 1.00 H new ATOM 736 N ILE A 48 -1.293 -2.154 0.611 1.00 1.00 N ATOM 737 CA ILE A 48 -2.133 -2.318 1.792 1.00 1.00 C ATOM 738 C ILE A 48 -2.240 -1.005 2.561 1.00 1.00 C ATOM 739 O ILE A 48 -1.317 -0.621 3.280 1.00 1.00 O ATOM 740 CB ILE A 48 -1.550 -3.397 2.706 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.274 -4.663 1.889 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.550 -3.719 3.817 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.820 -5.785 2.825 1.00 1.00 C ATOM 0 H ILE A 48 -0.295 -2.076 0.806 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.128 -2.618 1.464 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.620 -3.036 3.146 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.173 -4.965 1.351 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.506 -4.466 1.141 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.135 -4.488 4.469 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.750 -2.819 4.399 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.480 -4.080 3.377 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.623 -6.686 2.244 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.090 -5.481 3.343 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.603 -5.988 3.556 1.00 1.00 H new ATOM 755 N CYS A 49 -3.370 -0.322 2.406 1.00 1.00 N ATOM 756 CA CYS A 49 -3.586 0.947 3.094 1.00 1.00 C ATOM 757 C CYS A 49 -3.897 0.711 4.569 1.00 1.00 C ATOM 758 O CYS A 49 -4.781 -0.076 4.909 1.00 1.00 O ATOM 759 CB CYS A 49 -4.744 1.701 2.442 1.00 1.00 C ATOM 760 SG CYS A 49 -4.309 2.124 0.735 1.00 1.00 S ATOM 0 H CYS A 49 -4.145 -0.623 1.815 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.675 1.541 3.017 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.645 1.088 2.457 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.965 2.607 3.007 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.113 1.512 -0.082 1.00 1.00 H new ATOM 765 N ASP A 50 -3.160 1.392 5.440 1.00 1.00 N ATOM 766 CA ASP A 50 -3.360 1.243 6.880 1.00 1.00 C ATOM 767 C ASP A 50 -4.124 2.430 7.454 1.00 1.00 C ATOM 768 O ASP A 50 -3.967 3.560 6.996 1.00 1.00 O ATOM 769 CB ASP A 50 -2.011 1.143 7.589 1.00 1.00 C ATOM 770 CG ASP A 50 -1.300 2.491 7.522 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.978 3.501 7.607 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.085 2.494 7.397 1.00 1.00 O ATOM 0 H ASP A 50 -2.424 2.048 5.179 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.939 0.333 7.041 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.155 0.847 8.628 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.398 0.373 7.121 1.00 1.00 H new ATOM 777 N TYR A 51 -4.937 2.169 8.473 1.00 1.00 N ATOM 778 CA TYR A 51 -5.694 3.235 9.121 1.00 1.00 C ATOM 779 C TYR A 51 -5.172 3.467 10.532 1.00 1.00 C ATOM 780 O TYR A 51 -5.569 2.778 11.469 1.00 1.00 O ATOM 781 CB TYR A 51 -7.183 2.882 9.194 1.00 1.00 C ATOM 782 CG TYR A 51 -7.813 3.030 7.833 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.354 2.256 6.763 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.862 3.939 7.641 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.942 2.388 5.500 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.450 4.073 6.378 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.990 3.296 5.307 1.00 1.00 C ATOM 788 OH TYR A 51 -9.570 3.426 4.062 1.00 1.00 O ATOM 0 H TYR A 51 -5.088 1.239 8.865 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.571 4.140 8.527 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.306 1.860 9.552 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.685 3.533 9.910 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.545 1.556 6.911 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.217 4.536 8.468 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.587 1.789 4.674 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.257 4.775 6.229 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.283 4.098 4.102 1.00 1.00 H new ATOM 798 N CYS A 52 -4.286 4.445 10.679 1.00 1.00 N ATOM 799 CA CYS A 52 -3.748 4.783 11.991 1.00 1.00 C ATOM 800 C CYS A 52 -2.672 3.792 12.435 1.00 1.00 C ATOM 801 O CYS A 52 -1.508 4.158 12.596 1.00 1.00 O ATOM 802 CB CYS A 52 -4.882 4.795 13.017 1.00 1.00 C ATOM 803 SG CYS A 52 -6.369 5.489 12.253 1.00 1.00 S ATOM 0 H CYS A 52 -3.927 5.014 9.912 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.288 5.769 11.922 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.079 3.783 13.371 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -4.595 5.387 13.887 1.00 1.00 H new ATOM 0 HG CYS A 52 -7.338 5.500 13.120 1.00 1.00 H new ATOM 808 N GLU A 53 -3.070 2.541 12.649 1.00 1.00 N ATOM 809 CA GLU A 53 -2.128 1.517 13.093 1.00 1.00 C ATOM 810 C GLU A 53 -1.304 0.988 11.924 1.00 1.00 C ATOM 811 O GLU A 53 -1.853 0.536 10.919 1.00 1.00 O ATOM 812 CB GLU A 53 -2.883 0.362 13.753 1.00 1.00 C ATOM 813 CG GLU A 53 -3.683 0.890 14.946 1.00 1.00 C ATOM 814 CD GLU A 53 -2.734 1.404 16.023 1.00 1.00 C ATOM 815 OE1 GLU A 53 -1.572 1.037 15.984 1.00 1.00 O ATOM 816 OE2 GLU A 53 -3.184 2.158 16.870 1.00 1.00 O ATOM 0 H GLU A 53 -4.028 2.214 12.524 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.451 1.971 13.817 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.552 -0.108 13.032 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.181 -0.404 14.083 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.348 1.691 14.623 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -4.312 0.098 15.352 1.00 1.00 H new