USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 420 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 8 TYR OH : rot 15:sc= -0.633 USER MOD Set 1.2: A 11 TYR OH : rot 50:sc= -1.09 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 156:sc= -0.0183 (180deg=-0.216) USER MOD Single : A 3 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0916) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.38 K(o=-1.4,f=-0.56) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -1.24! K(o=-1.2!,f=0.13) USER MOD Single : A 21 GLN : amide:sc= -2 K(o=-2,f=-6.1!) USER MOD Single : A 23 ASN : amide:sc= -0.0704 K(o=-0.07,f=-5.7!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.123 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.368 X(o=-0.37,f=-0.57) USER MOD Single : A 46 GLN : amide:sc= -1.46 K(o=-1.5,f=-5.7!) USER MOD Single : A 51 TYR OH : rot 23:sc= 0.00614 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 0.658 3.352 -0.517 1.00 0.00 N ATOM 2 CA GLN A 1 0.801 3.436 -1.966 1.00 0.00 C ATOM 3 C GLN A 1 1.931 4.387 -2.347 1.00 0.00 C ATOM 4 O GLN A 1 2.116 5.430 -1.720 1.00 0.00 O ATOM 5 CB GLN A 1 -0.510 3.901 -2.603 1.00 0.00 C ATOM 6 CG GLN A 1 -1.140 5.091 -1.898 1.00 0.00 C ATOM 7 CD GLN A 1 -2.326 5.656 -2.654 1.00 0.00 C ATOM 8 OE1 GLN A 1 -2.163 6.402 -3.620 1.00 0.00 O ATOM 9 NE2 GLN A 1 -3.530 5.304 -2.217 1.00 0.00 N ATOM 0 H1 GLN A 1 -0.311 3.058 -0.280 1.00 0.00 H new ATOM 0 H2 GLN A 1 1.333 2.656 -0.141 1.00 0.00 H new ATOM 0 H3 GLN A 1 0.850 4.283 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 1 1.046 2.442 -2.340 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -0.325 4.163 -3.645 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -1.218 3.072 -2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -1.460 4.790 -0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -0.390 5.872 -1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -3.619 4.683 -1.413 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -4.365 5.654 -2.686 1.00 0.00 H new ATOM 18 N ASP A 2 2.684 4.019 -3.378 1.00 0.00 N ATOM 19 CA ASP A 2 3.796 4.840 -3.843 1.00 0.00 C ATOM 20 C ASP A 2 4.855 4.988 -2.755 1.00 0.00 C ATOM 21 O ASP A 2 4.698 5.778 -1.824 1.00 0.00 O ATOM 22 CB ASP A 2 3.294 6.219 -4.275 1.00 0.00 C ATOM 23 CG ASP A 2 4.353 7.016 -5.010 1.00 0.00 C ATOM 24 OD1 ASP A 2 5.373 6.418 -5.412 1.00 0.00 O ATOM 25 OD2 ASP A 2 4.163 8.238 -5.184 1.00 0.00 O ATOM 0 H ASP A 2 2.545 3.158 -3.907 1.00 0.00 H new ATOM 0 HA ASP A 2 4.249 4.342 -4.700 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.422 6.100 -4.918 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.969 6.776 -3.396 1.00 0.00 H new ATOM 30 N LYS A 3 5.933 4.221 -2.878 1.00 0.00 N ATOM 31 CA LYS A 3 7.019 4.266 -1.906 1.00 0.00 C ATOM 32 C LYS A 3 8.144 5.176 -2.389 1.00 0.00 C ATOM 33 O LYS A 3 8.925 5.693 -1.589 1.00 0.00 O ATOM 34 CB LYS A 3 7.561 2.858 -1.651 1.00 0.00 C ATOM 35 CG LYS A 3 8.494 2.773 -0.455 1.00 0.00 C ATOM 36 CD LYS A 3 7.788 3.163 0.832 1.00 0.00 C ATOM 37 CE LYS A 3 8.166 2.237 1.978 1.00 0.00 C ATOM 38 NZ LYS A 3 9.635 2.225 2.219 1.00 0.00 N ATOM 0 H LYS A 3 6.078 3.560 -3.642 1.00 0.00 H new ATOM 0 HA LYS A 3 6.623 4.670 -0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.723 2.178 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.091 2.515 -2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.881 1.758 -0.366 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.351 3.428 -0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.045 4.190 1.093 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.709 3.133 0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.652 2.553 2.885 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.826 1.226 1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.840 1.692 3.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.115 1.773 1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.978 3.201 2.323 1.00 0.00 H new ATOM 52 N CYS A 4 8.221 5.368 -3.701 1.00 0.00 N ATOM 53 CA CYS A 4 9.250 6.216 -4.291 1.00 0.00 C ATOM 54 C CYS A 4 9.103 6.274 -5.809 1.00 0.00 C ATOM 55 O CYS A 4 8.812 7.327 -6.377 1.00 0.00 O ATOM 56 CB CYS A 4 10.641 5.698 -3.922 1.00 0.00 C ATOM 57 SG CYS A 4 11.993 6.442 -4.890 1.00 0.00 S ATOM 0 H CYS A 4 7.583 4.948 -4.377 1.00 0.00 H new ATOM 0 HA CYS A 4 9.127 7.223 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.819 5.889 -2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.663 4.617 -4.059 1.00 0.00 H new ATOM 62 N LYS A 5 9.306 5.134 -6.461 1.00 0.00 N ATOM 63 CA LYS A 5 9.196 5.052 -7.912 1.00 0.00 C ATOM 64 C LYS A 5 7.771 4.702 -8.331 1.00 0.00 C ATOM 65 O LYS A 5 7.107 3.887 -7.690 1.00 0.00 O ATOM 66 CB LYS A 5 10.170 4.007 -8.460 1.00 0.00 C ATOM 67 CG LYS A 5 11.620 4.461 -8.447 1.00 0.00 C ATOM 68 CD LYS A 5 12.449 3.711 -9.476 1.00 0.00 C ATOM 69 CE LYS A 5 13.726 3.156 -8.866 1.00 0.00 C ATOM 70 NZ LYS A 5 14.741 2.828 -9.905 1.00 0.00 N ATOM 0 H LYS A 5 9.548 4.253 -6.006 1.00 0.00 H new ATOM 0 HA LYS A 5 9.449 6.028 -8.326 1.00 0.00 H new ATOM 0 HB2 LYS A 5 10.079 3.094 -7.872 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.885 3.758 -9.482 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.669 5.531 -8.649 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.042 4.304 -7.454 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.860 2.895 -9.894 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.699 4.379 -10.300 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.142 3.884 -8.169 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.494 2.260 -8.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.597 2.453 -9.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.354 2.114 -10.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.982 3.688 -10.438 1.00 0.00 H new ATOM 84 N LYS A 6 7.307 5.323 -9.410 1.00 0.00 N ATOM 85 CA LYS A 6 5.962 5.076 -9.916 1.00 0.00 C ATOM 86 C LYS A 6 5.981 4.856 -11.425 1.00 0.00 C ATOM 87 O LYS A 6 6.706 5.534 -12.153 1.00 0.00 O ATOM 88 CB LYS A 6 5.042 6.250 -9.573 1.00 0.00 C ATOM 89 CG LYS A 6 3.679 5.823 -9.056 1.00 0.00 C ATOM 90 CD LYS A 6 2.972 4.906 -10.039 1.00 0.00 C ATOM 91 CE LYS A 6 1.460 5.017 -9.917 1.00 0.00 C ATOM 92 NZ LYS A 6 0.819 5.328 -11.225 1.00 0.00 N ATOM 0 H LYS A 6 7.843 6.001 -9.951 1.00 0.00 H new ATOM 0 HA LYS A 6 5.581 4.173 -9.439 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.527 6.874 -8.822 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.907 6.867 -10.461 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.795 5.313 -8.100 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.065 6.705 -8.874 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.275 5.157 -11.055 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.278 3.875 -9.861 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.057 4.081 -9.529 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.210 5.795 -9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.211 5.395 -11.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.184 6.233 -11.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.036 4.573 -11.906 1.00 0.00 H new ATOM 106 N VAL A 7 5.177 3.904 -11.890 1.00 0.00 N ATOM 107 CA VAL A 7 5.100 3.597 -13.313 1.00 0.00 C ATOM 108 C VAL A 7 4.337 4.679 -14.068 1.00 0.00 C ATOM 109 O VAL A 7 3.290 5.144 -13.618 1.00 0.00 O ATOM 110 CB VAL A 7 4.418 2.237 -13.557 1.00 0.00 C ATOM 111 CG1 VAL A 7 2.994 2.250 -13.020 1.00 0.00 C ATOM 112 CG2 VAL A 7 4.434 1.892 -15.039 1.00 0.00 C ATOM 0 H VAL A 7 4.570 3.333 -11.302 1.00 0.00 H new ATOM 0 HA VAL A 7 6.124 3.553 -13.684 1.00 0.00 H new ATOM 0 HB VAL A 7 4.976 1.469 -13.022 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.528 1.281 -13.201 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.011 2.450 -11.949 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.422 3.028 -13.525 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.948 0.928 -15.194 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.900 2.661 -15.597 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.465 1.839 -15.389 1.00 0.00 H new ATOM 122 N TYR A 8 4.868 5.075 -15.220 1.00 0.00 N ATOM 123 CA TYR A 8 4.238 6.104 -16.038 1.00 0.00 C ATOM 124 C TYR A 8 3.012 5.553 -16.759 1.00 0.00 C ATOM 125 O TYR A 8 3.013 4.413 -17.223 1.00 0.00 O ATOM 126 CB TYR A 8 5.236 6.658 -17.056 1.00 0.00 C ATOM 127 CG TYR A 8 5.165 8.160 -17.219 1.00 0.00 C ATOM 128 CD1 TYR A 8 4.019 8.771 -17.711 1.00 0.00 C ATOM 129 CD2 TYR A 8 6.244 8.967 -16.880 1.00 0.00 C ATOM 130 CE1 TYR A 8 3.949 10.143 -17.862 1.00 0.00 C ATOM 131 CE2 TYR A 8 6.183 10.340 -17.026 1.00 0.00 C ATOM 132 CZ TYR A 8 5.034 10.922 -17.518 1.00 0.00 C ATOM 133 OH TYR A 8 4.968 12.289 -17.666 1.00 0.00 O ATOM 0 H TYR A 8 5.733 4.699 -15.608 1.00 0.00 H new ATOM 0 HA TYR A 8 3.917 6.910 -15.378 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.245 6.382 -16.750 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.055 6.187 -18.022 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.168 8.163 -17.980 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.146 8.514 -16.496 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.050 10.602 -18.247 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.030 10.953 -16.756 1.00 0.00 H new ATOM 0 HH TYR A 8 4.034 12.560 -17.790 1.00 0.00 H new ATOM 143 N GLU A 9 1.969 6.371 -16.850 1.00 0.00 N ATOM 144 CA GLU A 9 0.736 5.966 -17.515 1.00 0.00 C ATOM 145 C GLU A 9 1.037 5.252 -18.830 1.00 0.00 C ATOM 146 O GLU A 9 0.513 4.171 -19.096 1.00 0.00 O ATOM 147 CB GLU A 9 -0.154 7.183 -17.775 1.00 0.00 C ATOM 148 CG GLU A 9 -0.877 7.683 -16.536 1.00 0.00 C ATOM 149 CD GLU A 9 -1.974 8.679 -16.862 1.00 0.00 C ATOM 150 OE1 GLU A 9 -3.092 8.240 -17.204 1.00 0.00 O ATOM 151 OE2 GLU A 9 -1.712 9.897 -16.776 1.00 0.00 O ATOM 0 H GLU A 9 1.953 7.318 -16.472 1.00 0.00 H new ATOM 0 HA GLU A 9 0.209 5.274 -16.858 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.457 7.990 -18.179 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.890 6.928 -18.537 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.308 6.835 -16.004 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.157 8.149 -15.863 1.00 0.00 H new ATOM 158 N ASN A 10 1.883 5.867 -19.650 1.00 0.00 N ATOM 159 CA ASN A 10 2.253 5.292 -20.938 1.00 0.00 C ATOM 160 C ASN A 10 3.242 6.192 -21.672 1.00 0.00 C ATOM 161 O ASN A 10 2.904 7.306 -22.073 1.00 0.00 O ATOM 162 CB ASN A 10 1.007 5.074 -21.800 1.00 0.00 C ATOM 163 CG ASN A 10 0.040 6.240 -21.722 1.00 0.00 C ATOM 164 OD1 ASN A 10 0.203 7.243 -22.416 1.00 0.00 O ATOM 165 ND2 ASN A 10 -0.974 6.111 -20.874 1.00 0.00 N ATOM 0 H ASN A 10 2.325 6.763 -19.445 1.00 0.00 H new ATOM 0 HA ASN A 10 2.732 4.330 -20.754 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.307 4.923 -22.837 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.501 4.163 -21.479 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.657 6.862 -20.778 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.069 5.261 -20.319 1.00 0.00 H new ATOM 172 N TYR A 11 4.464 5.702 -21.845 1.00 0.00 N ATOM 173 CA TYR A 11 5.503 6.462 -22.529 1.00 0.00 C ATOM 174 C TYR A 11 6.077 5.670 -23.700 1.00 0.00 C ATOM 175 O TYR A 11 5.975 4.445 -23.763 1.00 0.00 O ATOM 176 CB TYR A 11 6.621 6.832 -21.552 1.00 0.00 C ATOM 177 CG TYR A 11 6.658 8.303 -21.203 1.00 0.00 C ATOM 178 CD1 TYR A 11 5.487 9.005 -20.944 1.00 0.00 C ATOM 179 CD2 TYR A 11 7.863 8.990 -21.133 1.00 0.00 C ATOM 180 CE1 TYR A 11 5.516 10.349 -20.625 1.00 0.00 C ATOM 181 CE2 TYR A 11 7.902 10.333 -20.813 1.00 0.00 C ATOM 182 CZ TYR A 11 6.726 11.008 -20.560 1.00 0.00 C ATOM 183 OH TYR A 11 6.760 12.347 -20.243 1.00 0.00 O ATOM 0 H TYR A 11 4.760 4.781 -21.521 1.00 0.00 H new ATOM 0 HA TYR A 11 5.052 7.375 -22.918 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.499 6.253 -20.637 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.580 6.546 -21.985 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.538 8.491 -20.993 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.786 8.465 -21.332 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.597 10.880 -20.428 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.848 10.852 -20.761 1.00 0.00 H new ATOM 0 HH TYR A 11 6.230 12.505 -19.434 1.00 0.00 H new ATOM 193 N PRO A 12 6.696 6.386 -24.650 1.00 0.00 N ATOM 194 CA PRO A 12 7.300 5.771 -25.836 1.00 0.00 C ATOM 195 C PRO A 12 8.546 4.960 -25.498 1.00 0.00 C ATOM 196 O PRO A 12 9.466 5.458 -24.849 1.00 0.00 O ATOM 197 CB PRO A 12 7.666 6.973 -26.711 1.00 0.00 C ATOM 198 CG PRO A 12 7.834 8.102 -25.753 1.00 0.00 C ATOM 199 CD PRO A 12 6.855 7.850 -24.640 1.00 0.00 C ATOM 0 HA PRO A 12 6.624 5.065 -26.318 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.583 6.790 -27.272 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.884 7.185 -27.440 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.855 8.143 -25.373 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.636 9.058 -26.238 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.235 8.206 -23.682 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.907 8.358 -24.816 1.00 0.00 H new ATOM 207 N VAL A 13 8.570 3.707 -25.942 1.00 0.00 N ATOM 208 CA VAL A 13 9.704 2.827 -25.688 1.00 0.00 C ATOM 209 C VAL A 13 10.945 3.300 -26.437 1.00 0.00 C ATOM 210 O VAL A 13 12.073 3.029 -26.023 1.00 0.00 O ATOM 211 CB VAL A 13 9.392 1.376 -26.099 1.00 0.00 C ATOM 212 CG1 VAL A 13 10.634 0.507 -25.977 1.00 0.00 C ATOM 213 CG2 VAL A 13 8.255 0.817 -25.256 1.00 0.00 C ATOM 0 H VAL A 13 7.816 3.279 -26.480 1.00 0.00 H new ATOM 0 HA VAL A 13 9.896 2.860 -24.615 1.00 0.00 H new ATOM 0 HB VAL A 13 9.077 1.372 -27.142 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.394 -0.515 -26.272 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.417 0.898 -26.627 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.983 0.514 -24.944 1.00 0.00 H new ATOM 0 HG21 VAL A 13 8.047 -0.209 -25.560 1.00 0.00 H new ATOM 0 HG22 VAL A 13 8.540 0.834 -24.204 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.362 1.426 -25.400 1.00 0.00 H new ATOM 223 N SER A 14 10.730 4.008 -27.541 1.00 0.00 N ATOM 224 CA SER A 14 11.831 4.516 -28.350 1.00 0.00 C ATOM 225 C SER A 14 12.677 5.506 -27.555 1.00 0.00 C ATOM 226 O SER A 14 13.896 5.361 -27.457 1.00 0.00 O ATOM 227 CB SER A 14 11.295 5.187 -29.616 1.00 0.00 C ATOM 228 OG SER A 14 12.299 5.963 -30.246 1.00 0.00 O ATOM 0 H SER A 14 9.803 4.243 -27.896 1.00 0.00 H new ATOM 0 HA SER A 14 12.460 3.672 -28.634 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.931 4.427 -30.308 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.446 5.822 -29.363 1.00 0.00 H new ATOM 0 HG SER A 14 11.932 6.380 -31.053 1.00 0.00 H new ATOM 234 N LYS A 15 12.022 6.514 -26.989 1.00 0.00 N ATOM 235 CA LYS A 15 12.711 7.529 -26.201 1.00 0.00 C ATOM 236 C LYS A 15 13.231 6.942 -24.893 1.00 0.00 C ATOM 237 O LYS A 15 14.199 7.441 -24.318 1.00 0.00 O ATOM 238 CB LYS A 15 11.772 8.701 -25.908 1.00 0.00 C ATOM 239 CG LYS A 15 11.649 9.684 -27.060 1.00 0.00 C ATOM 240 CD LYS A 15 10.824 10.899 -26.670 1.00 0.00 C ATOM 241 CE LYS A 15 10.911 11.992 -27.724 1.00 0.00 C ATOM 242 NZ LYS A 15 10.165 13.216 -27.316 1.00 0.00 N ATOM 0 H LYS A 15 11.014 6.650 -27.062 1.00 0.00 H new ATOM 0 HA LYS A 15 13.561 7.888 -26.781 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.783 8.312 -25.666 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.130 9.231 -25.026 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.643 10.003 -27.375 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.188 9.189 -27.914 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.783 10.605 -26.534 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.174 11.286 -25.713 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.957 12.245 -27.899 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.511 11.620 -28.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.248 13.938 -28.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.162 12.980 -27.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.563 13.586 -26.429 1.00 0.00 H new ATOM 256 N CYS A 16 12.584 5.878 -24.428 1.00 0.00 N ATOM 257 CA CYS A 16 12.982 5.222 -23.188 1.00 0.00 C ATOM 258 C CYS A 16 14.406 4.683 -23.290 1.00 0.00 C ATOM 259 O CYS A 16 15.081 4.492 -22.280 1.00 0.00 O ATOM 260 CB CYS A 16 12.016 4.082 -22.858 1.00 0.00 C ATOM 261 SG CYS A 16 11.367 4.128 -21.156 1.00 0.00 S ATOM 0 H CYS A 16 11.782 5.452 -24.892 1.00 0.00 H new ATOM 0 HA CYS A 16 12.949 5.961 -22.388 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.179 4.115 -23.556 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.525 3.131 -23.016 1.00 0.00 H new ATOM 266 N GLN A 17 14.854 4.440 -24.518 1.00 0.00 N ATOM 267 CA GLN A 17 16.197 3.923 -24.752 1.00 0.00 C ATOM 268 C GLN A 17 17.249 4.840 -24.134 1.00 0.00 C ATOM 269 O GLN A 17 18.364 4.410 -23.838 1.00 0.00 O ATOM 270 CB GLN A 17 16.454 3.771 -26.252 1.00 0.00 C ATOM 271 CG GLN A 17 16.004 2.433 -26.814 1.00 0.00 C ATOM 272 CD GLN A 17 16.823 1.997 -28.013 1.00 0.00 C ATOM 273 OE1 GLN A 17 16.957 2.735 -28.989 1.00 0.00 O ATOM 274 NE2 GLN A 17 17.378 0.793 -27.945 1.00 0.00 N ATOM 0 H GLN A 17 14.307 4.593 -25.365 1.00 0.00 H new ATOM 0 HA GLN A 17 16.270 2.945 -24.277 1.00 0.00 H new ATOM 0 HB2 GLN A 17 15.938 4.571 -26.783 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.520 3.896 -26.444 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.075 1.674 -26.035 1.00 0.00 H new ATOM 0 HG3 GLN A 17 14.954 2.498 -27.100 1.00 0.00 H new ATOM 0 HE21 GLN A 17 17.241 0.214 -27.116 1.00 0.00 H new ATOM 0 HE22 GLN A 17 17.942 0.447 -28.721 1.00 0.00 H new ATOM 283 N LEU A 18 16.886 6.103 -23.943 1.00 0.00 N ATOM 284 CA LEU A 18 17.798 7.081 -23.361 1.00 0.00 C ATOM 285 C LEU A 18 17.438 7.363 -21.906 1.00 0.00 C ATOM 286 O LEU A 18 16.288 7.663 -21.588 1.00 0.00 O ATOM 287 CB LEU A 18 17.766 8.381 -24.167 1.00 0.00 C ATOM 288 CG LEU A 18 18.060 8.251 -25.662 1.00 0.00 C ATOM 289 CD1 LEU A 18 18.064 9.620 -26.326 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.389 7.545 -25.884 1.00 0.00 C ATOM 0 H LEU A 18 15.967 6.474 -24.183 1.00 0.00 H new ATOM 0 HA LEU A 18 18.805 6.665 -23.393 1.00 0.00 H new ATOM 0 HB2 LEU A 18 16.782 8.834 -24.049 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.489 9.072 -23.734 1.00 0.00 H new ATOM 0 HG LEU A 18 17.272 7.651 -26.117 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.275 9.508 -27.390 1.00 0.00 H new ATOM 0 HD12 LEU A 18 17.089 10.090 -26.197 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.831 10.244 -25.868 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.582 7.461 -26.953 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.188 8.118 -25.415 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.350 6.549 -25.443 1.00 0.00 H new ATOM 302 N ALA A 19 18.430 7.266 -21.027 1.00 0.00 N ATOM 303 CA ALA A 19 18.219 7.514 -19.606 1.00 0.00 C ATOM 304 C ALA A 19 17.907 8.984 -19.346 1.00 0.00 C ATOM 305 O ALA A 19 16.945 9.311 -18.652 1.00 0.00 O ATOM 306 CB ALA A 19 19.439 7.082 -18.807 1.00 0.00 C ATOM 0 H ALA A 19 19.388 7.017 -21.274 1.00 0.00 H new ATOM 0 HA ALA A 19 17.361 6.925 -19.283 1.00 0.00 H new ATOM 0 HB1 ALA A 19 19.267 7.273 -17.748 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.615 6.017 -18.959 1.00 0.00 H new ATOM 0 HB3 ALA A 19 20.310 7.645 -19.140 1.00 0.00 H new ATOM 312 N ASN A 20 18.728 9.866 -19.907 1.00 0.00 N ATOM 313 CA ASN A 20 18.540 11.302 -19.734 1.00 0.00 C ATOM 314 C ASN A 20 17.142 11.725 -20.176 1.00 0.00 C ATOM 315 O ASN A 20 16.643 12.773 -19.768 1.00 0.00 O ATOM 316 CB ASN A 20 19.594 12.075 -20.530 1.00 0.00 C ATOM 317 CG ASN A 20 19.771 11.532 -21.935 1.00 0.00 C ATOM 318 OD1 ASN A 20 19.159 12.022 -22.883 1.00 0.00 O ATOM 319 ND2 ASN A 20 20.613 10.514 -22.074 1.00 0.00 N ATOM 0 H ASN A 20 19.529 9.612 -20.485 1.00 0.00 H new ATOM 0 HA ASN A 20 18.652 11.533 -18.675 1.00 0.00 H new ATOM 0 HB2 ASN A 20 19.307 13.125 -20.583 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.547 12.031 -20.004 1.00 0.00 H new ATOM 0 HD21 ASN A 20 20.773 10.107 -22.995 1.00 0.00 H new ATOM 0 HD22 ASN A 20 21.099 10.139 -21.259 1.00 0.00 H new ATOM 326 N GLN A 21 16.518 10.902 -21.013 1.00 0.00 N ATOM 327 CA GLN A 21 15.178 11.192 -21.510 1.00 0.00 C ATOM 328 C GLN A 21 14.128 10.914 -20.439 1.00 0.00 C ATOM 329 O GLN A 21 13.398 11.813 -20.023 1.00 0.00 O ATOM 330 CB GLN A 21 14.884 10.358 -22.758 1.00 0.00 C ATOM 331 CG GLN A 21 15.192 11.081 -24.060 1.00 0.00 C ATOM 332 CD GLN A 21 13.983 11.795 -24.631 1.00 0.00 C ATOM 333 OE1 GLN A 21 13.501 11.455 -25.713 1.00 0.00 O ATOM 334 NE2 GLN A 21 13.486 12.790 -23.907 1.00 0.00 N ATOM 0 H GLN A 21 16.918 10.031 -21.361 1.00 0.00 H new ATOM 0 HA GLN A 21 15.134 12.250 -21.769 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.468 9.438 -22.716 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.833 10.069 -22.752 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.989 11.804 -23.890 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.564 10.363 -24.791 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.917 13.038 -23.016 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.673 13.307 -24.241 1.00 0.00 H new ATOM 343 N CYS A 22 14.057 9.662 -19.998 1.00 0.00 N ATOM 344 CA CYS A 22 13.096 9.265 -18.976 1.00 0.00 C ATOM 345 C CYS A 22 13.175 10.191 -17.766 1.00 0.00 C ATOM 346 O CYS A 22 12.152 10.625 -17.237 1.00 0.00 O ATOM 347 CB CYS A 22 13.349 7.819 -18.544 1.00 0.00 C ATOM 348 SG CYS A 22 11.859 6.944 -17.966 1.00 0.00 S ATOM 0 H CYS A 22 14.654 8.905 -20.333 1.00 0.00 H new ATOM 0 HA CYS A 22 12.096 9.340 -19.403 1.00 0.00 H new ATOM 0 HB2 CYS A 22 13.777 7.270 -19.383 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.092 7.814 -17.747 1.00 0.00 H new ATOM 353 N ASN A 23 14.396 10.488 -17.333 1.00 0.00 N ATOM 354 CA ASN A 23 14.608 11.362 -16.185 1.00 0.00 C ATOM 355 C ASN A 23 14.136 12.781 -16.487 1.00 0.00 C ATOM 356 O ASN A 23 13.310 13.339 -15.764 1.00 0.00 O ATOM 357 CB ASN A 23 16.088 11.377 -15.797 1.00 0.00 C ATOM 358 CG ASN A 23 16.308 11.865 -14.378 1.00 0.00 C ATOM 359 OD1 ASN A 23 16.208 11.096 -13.422 1.00 0.00 O ATOM 360 ND2 ASN A 23 16.609 13.151 -14.235 1.00 0.00 N ATOM 0 H ASN A 23 15.253 10.136 -17.760 1.00 0.00 H new ATOM 0 HA ASN A 23 14.024 10.974 -15.351 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.498 10.373 -15.901 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.636 12.018 -16.488 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.768 13.537 -13.304 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.682 13.752 -15.056 1.00 0.00 H new ATOM 367 N TYR A 24 14.664 13.359 -17.560 1.00 0.00 N ATOM 368 CA TYR A 24 14.298 14.713 -17.957 1.00 0.00 C ATOM 369 C TYR A 24 12.784 14.851 -18.094 1.00 0.00 C ATOM 370 O TYR A 24 12.189 15.802 -17.588 1.00 0.00 O ATOM 371 CB TYR A 24 14.975 15.080 -19.279 1.00 0.00 C ATOM 372 CG TYR A 24 14.687 16.493 -19.735 1.00 0.00 C ATOM 373 CD1 TYR A 24 15.084 17.585 -18.973 1.00 0.00 C ATOM 374 CD2 TYR A 24 14.018 16.735 -20.929 1.00 0.00 C ATOM 375 CE1 TYR A 24 14.822 18.877 -19.386 1.00 0.00 C ATOM 376 CE2 TYR A 24 13.753 18.024 -21.350 1.00 0.00 C ATOM 377 CZ TYR A 24 14.156 19.091 -20.575 1.00 0.00 C ATOM 378 OH TYR A 24 13.895 20.376 -20.991 1.00 0.00 O ATOM 0 H TYR A 24 15.347 12.911 -18.171 1.00 0.00 H new ATOM 0 HA TYR A 24 14.638 15.396 -17.179 1.00 0.00 H new ATOM 0 HB2 TYR A 24 16.052 14.954 -19.173 1.00 0.00 H new ATOM 0 HB3 TYR A 24 14.647 14.384 -20.051 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.606 17.421 -18.042 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.700 15.902 -21.538 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.137 19.715 -18.781 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.233 18.195 -22.281 1.00 0.00 H new ATOM 0 HH TYR A 24 13.420 20.352 -21.848 1.00 0.00 H new ATOM 388 N ASP A 25 12.169 13.894 -18.779 1.00 0.00 N ATOM 389 CA ASP A 25 10.725 13.905 -18.981 1.00 0.00 C ATOM 390 C ASP A 25 9.990 13.701 -17.660 1.00 0.00 C ATOM 391 O ASP A 25 9.098 14.474 -17.308 1.00 0.00 O ATOM 392 CB ASP A 25 10.319 12.819 -19.978 1.00 0.00 C ATOM 393 CG ASP A 25 9.278 13.301 -20.968 1.00 0.00 C ATOM 394 OD1 ASP A 25 8.539 14.252 -20.637 1.00 0.00 O ATOM 395 OD2 ASP A 25 9.202 12.728 -22.075 1.00 0.00 O ATOM 0 H ASP A 25 12.648 13.100 -19.204 1.00 0.00 H new ATOM 0 HA ASP A 25 10.447 14.879 -19.384 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.202 12.479 -20.520 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.928 11.959 -19.434 1.00 0.00 H new ATOM 400 N CYS A 26 10.369 12.656 -16.933 1.00 0.00 N ATOM 401 CA CYS A 26 9.746 12.348 -15.652 1.00 0.00 C ATOM 402 C CYS A 26 9.802 13.552 -14.717 1.00 0.00 C ATOM 403 O CYS A 26 8.811 13.902 -14.075 1.00 0.00 O ATOM 404 CB CYS A 26 10.436 11.149 -15.000 1.00 0.00 C ATOM 405 SG CYS A 26 9.937 10.852 -13.273 1.00 0.00 S ATOM 0 H CYS A 26 11.106 12.007 -17.210 1.00 0.00 H new ATOM 0 HA CYS A 26 8.700 12.101 -15.835 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.221 10.256 -15.588 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.515 11.301 -15.034 1.00 0.00 H new ATOM 410 N LYS A 27 10.969 14.184 -14.644 1.00 0.00 N ATOM 411 CA LYS A 27 11.157 15.350 -13.789 1.00 0.00 C ATOM 412 C LYS A 27 10.548 16.595 -14.426 1.00 0.00 C ATOM 413 O LYS A 27 10.562 17.676 -13.837 1.00 0.00 O ATOM 414 CB LYS A 27 12.647 15.578 -13.522 1.00 0.00 C ATOM 415 CG LYS A 27 12.920 16.468 -12.323 1.00 0.00 C ATOM 416 CD LYS A 27 13.448 17.828 -12.746 1.00 0.00 C ATOM 417 CE LYS A 27 14.770 17.707 -13.489 1.00 0.00 C ATOM 418 NZ LYS A 27 15.504 19.002 -13.530 1.00 0.00 N ATOM 0 H LYS A 27 11.800 13.908 -15.168 1.00 0.00 H new ATOM 0 HA LYS A 27 10.649 15.161 -12.843 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.131 14.614 -13.366 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.102 16.024 -14.406 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.003 16.596 -11.748 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.643 15.984 -11.667 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.715 18.322 -13.384 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.580 18.458 -11.866 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.391 16.953 -13.005 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.585 17.362 -14.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.399 18.878 -14.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.923 19.715 -14.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.704 19.319 -12.560 1.00 0.00 H new ATOM 432 N LEU A 28 10.012 16.435 -15.631 1.00 0.00 N ATOM 433 CA LEU A 28 9.395 17.547 -16.347 1.00 0.00 C ATOM 434 C LEU A 28 7.876 17.505 -16.214 1.00 0.00 C ATOM 435 O LEU A 28 7.249 18.493 -15.831 1.00 0.00 O ATOM 436 CB LEU A 28 9.790 17.509 -17.824 1.00 0.00 C ATOM 437 CG LEU A 28 9.139 18.563 -18.720 1.00 0.00 C ATOM 438 CD1 LEU A 28 9.522 19.962 -18.263 1.00 0.00 C ATOM 439 CD2 LEU A 28 9.537 18.348 -20.173 1.00 0.00 C ATOM 0 H LEU A 28 9.992 15.547 -16.133 1.00 0.00 H new ATOM 0 HA LEU A 28 9.754 18.476 -15.904 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.872 17.621 -17.893 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.545 16.523 -18.220 1.00 0.00 H new ATOM 0 HG LEU A 28 8.057 18.460 -18.641 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.050 20.699 -18.912 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.187 20.114 -17.237 1.00 0.00 H new ATOM 0 HD13 LEU A 28 10.605 20.077 -18.312 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.064 19.107 -20.796 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.620 18.423 -20.268 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.212 17.359 -20.497 1.00 0.00 H new ATOM 451 N ASP A 29 7.291 16.355 -16.530 1.00 0.00 N ATOM 452 CA ASP A 29 5.846 16.183 -16.443 1.00 0.00 C ATOM 453 C ASP A 29 5.432 15.767 -15.035 1.00 0.00 C ATOM 454 O ASP A 29 4.514 16.342 -14.450 1.00 0.00 O ATOM 455 CB ASP A 29 5.373 15.140 -17.456 1.00 0.00 C ATOM 456 CG ASP A 29 4.831 15.769 -18.725 1.00 0.00 C ATOM 457 OD1 ASP A 29 5.517 16.645 -19.293 1.00 0.00 O ATOM 458 OD2 ASP A 29 3.721 15.385 -19.150 1.00 0.00 O ATOM 0 H ASP A 29 7.796 15.528 -16.849 1.00 0.00 H new ATOM 0 HA ASP A 29 5.377 17.140 -16.673 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.203 14.479 -17.707 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.599 14.521 -17.002 1.00 0.00 H new ATOM 463 N LYS A 30 6.115 14.762 -14.496 1.00 0.00 N ATOM 464 CA LYS A 30 5.820 14.268 -13.156 1.00 0.00 C ATOM 465 C LYS A 30 6.568 15.076 -12.101 1.00 0.00 C ATOM 466 O LYS A 30 6.232 15.032 -10.917 1.00 0.00 O ATOM 467 CB LYS A 30 6.196 12.789 -13.042 1.00 0.00 C ATOM 468 CG LYS A 30 5.664 11.936 -14.181 1.00 0.00 C ATOM 469 CD LYS A 30 4.734 10.847 -13.675 1.00 0.00 C ATOM 470 CE LYS A 30 3.628 10.548 -14.675 1.00 0.00 C ATOM 471 NZ LYS A 30 2.339 10.231 -13.999 1.00 0.00 N ATOM 0 H LYS A 30 6.877 14.274 -14.967 1.00 0.00 H new ATOM 0 HA LYS A 30 4.750 14.380 -12.982 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.282 12.700 -13.010 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.816 12.398 -12.098 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.132 12.568 -14.892 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.498 11.483 -14.718 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.306 9.940 -13.482 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.294 11.155 -12.726 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.492 11.406 -15.333 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.924 9.708 -15.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.611 10.033 -14.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.462 9.397 -13.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.043 11.042 -13.419 1.00 0.00 H new ATOM 485 N HIS A 31 7.583 15.815 -12.537 1.00 0.00 N ATOM 486 CA HIS A 31 8.377 16.636 -11.630 1.00 0.00 C ATOM 487 C HIS A 31 8.981 15.786 -10.516 1.00 0.00 C ATOM 488 O HIS A 31 9.206 16.268 -9.407 1.00 0.00 O ATOM 489 CB HIS A 31 7.516 17.748 -11.028 1.00 0.00 C ATOM 490 CG HIS A 31 8.229 19.060 -10.911 1.00 0.00 C ATOM 491 ND1 HIS A 31 8.961 19.421 -9.800 1.00 0.00 N ATOM 492 CD2 HIS A 31 8.319 20.098 -11.774 1.00 0.00 C ATOM 493 CE1 HIS A 31 9.470 20.626 -9.984 1.00 0.00 C ATOM 494 NE2 HIS A 31 9.096 21.059 -11.175 1.00 0.00 N ATOM 0 H HIS A 31 7.875 15.862 -13.513 1.00 0.00 H new ATOM 0 HA HIS A 31 9.189 17.085 -12.203 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.626 17.881 -11.643 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.177 17.439 -10.039 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.865 20.159 -12.752 1.00 0.00 H new ATOM 0 HE1 HIS A 31 10.087 21.165 -9.281 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.344 21.960 -11.583 1.00 0.00 H new ATOM 502 N ALA A 32 9.240 14.518 -10.821 1.00 0.00 N ATOM 503 CA ALA A 32 9.819 13.602 -9.847 1.00 0.00 C ATOM 504 C ALA A 32 11.323 13.816 -9.717 1.00 0.00 C ATOM 505 O ALA A 32 11.972 14.307 -10.642 1.00 0.00 O ATOM 506 CB ALA A 32 9.521 12.161 -10.235 1.00 0.00 C ATOM 0 H ALA A 32 9.058 14.103 -11.735 1.00 0.00 H new ATOM 0 HA ALA A 32 9.364 13.808 -8.878 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.960 11.488 -9.498 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.442 12.009 -10.269 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.948 11.953 -11.216 1.00 0.00 H new ATOM 512 N ARG A 33 11.872 13.447 -8.564 1.00 0.00 N ATOM 513 CA ARG A 33 13.300 13.601 -8.314 1.00 0.00 C ATOM 514 C ARG A 33 14.120 12.985 -9.443 1.00 0.00 C ATOM 515 O ARG A 33 15.086 13.582 -9.919 1.00 0.00 O ATOM 516 CB ARG A 33 13.679 12.952 -6.981 1.00 0.00 C ATOM 517 CG ARG A 33 13.416 13.839 -5.775 1.00 0.00 C ATOM 518 CD ARG A 33 12.185 13.384 -5.007 1.00 0.00 C ATOM 519 NE ARG A 33 12.186 13.877 -3.632 1.00 0.00 N ATOM 520 CZ ARG A 33 11.882 15.126 -3.299 1.00 0.00 C ATOM 521 NH1 ARG A 33 11.555 16.005 -4.236 1.00 0.00 N ATOM 522 NH2 ARG A 33 11.905 15.499 -2.025 1.00 0.00 N ATOM 0 H ARG A 33 11.350 13.039 -7.789 1.00 0.00 H new ATOM 0 HA ARG A 33 13.522 14.667 -8.268 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.120 12.023 -6.867 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.736 12.687 -7.003 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.284 13.825 -5.115 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.281 14.870 -6.103 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.288 13.735 -5.518 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.143 12.295 -5.002 1.00 0.00 H new ATOM 0 HE ARG A 33 12.434 13.226 -2.887 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.536 15.723 -5.216 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.322 16.964 -3.977 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.156 14.826 -1.301 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.671 16.459 -1.770 1.00 0.00 H new ATOM 536 N SER A 34 13.728 11.788 -9.867 1.00 0.00 N ATOM 537 CA SER A 34 14.430 11.089 -10.937 1.00 0.00 C ATOM 538 C SER A 34 13.469 10.209 -11.732 1.00 0.00 C ATOM 539 O SER A 34 12.269 10.180 -11.463 1.00 0.00 O ATOM 540 CB SER A 34 15.562 10.236 -10.362 1.00 0.00 C ATOM 541 OG SER A 34 15.499 10.192 -8.947 1.00 0.00 O ATOM 0 H SER A 34 12.928 11.282 -9.486 1.00 0.00 H new ATOM 0 HA SER A 34 14.853 11.836 -11.609 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.499 9.225 -10.764 1.00 0.00 H new ATOM 0 HB3 SER A 34 16.523 10.644 -10.674 1.00 0.00 H new ATOM 0 HG SER A 34 16.232 9.639 -8.604 1.00 0.00 H new ATOM 547 N GLY A 35 14.008 9.492 -12.714 1.00 0.00 N ATOM 548 CA GLY A 35 13.185 8.622 -13.534 1.00 0.00 C ATOM 549 C GLY A 35 14.011 7.716 -14.426 1.00 0.00 C ATOM 550 O GLY A 35 14.839 8.188 -15.204 1.00 0.00 O ATOM 0 H GLY A 35 14.999 9.498 -12.956 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.551 8.013 -12.890 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.523 9.229 -14.151 1.00 0.00 H new ATOM 554 N GLU A 36 13.787 6.410 -14.311 1.00 0.00 N ATOM 555 CA GLU A 36 14.519 5.437 -15.112 1.00 0.00 C ATOM 556 C GLU A 36 13.561 4.570 -15.924 1.00 0.00 C ATOM 557 O GLU A 36 12.344 4.635 -15.747 1.00 0.00 O ATOM 558 CB GLU A 36 15.386 4.553 -14.214 1.00 0.00 C ATOM 559 CG GLU A 36 16.766 5.128 -13.944 1.00 0.00 C ATOM 560 CD GLU A 36 16.797 6.021 -12.718 1.00 0.00 C ATOM 561 OE1 GLU A 36 15.720 6.267 -12.136 1.00 0.00 O ATOM 562 OE2 GLU A 36 17.898 6.474 -12.342 1.00 0.00 O ATOM 0 H GLU A 36 13.105 6.003 -13.671 1.00 0.00 H new ATOM 0 HA GLU A 36 15.162 5.983 -15.802 1.00 0.00 H new ATOM 0 HB2 GLU A 36 14.873 4.400 -13.264 1.00 0.00 H new ATOM 0 HB3 GLU A 36 15.494 3.573 -14.679 1.00 0.00 H new ATOM 0 HG2 GLU A 36 17.476 4.312 -13.812 1.00 0.00 H new ATOM 0 HG3 GLU A 36 17.094 5.699 -14.813 1.00 0.00 H new ATOM 569 N CYS A 37 14.118 3.759 -16.817 1.00 0.00 N ATOM 570 CA CYS A 37 13.316 2.879 -17.658 1.00 0.00 C ATOM 571 C CYS A 37 13.509 1.419 -17.258 1.00 0.00 C ATOM 572 O CYS A 37 14.618 0.995 -16.933 1.00 0.00 O ATOM 573 CB CYS A 37 13.686 3.069 -19.130 1.00 0.00 C ATOM 574 SG CYS A 37 12.878 4.497 -19.922 1.00 0.00 S ATOM 0 H CYS A 37 15.123 3.693 -16.977 1.00 0.00 H new ATOM 0 HA CYS A 37 12.267 3.140 -17.517 1.00 0.00 H new ATOM 0 HB2 CYS A 37 14.767 3.187 -19.210 1.00 0.00 H new ATOM 0 HB3 CYS A 37 13.422 2.165 -19.679 1.00 0.00 H new ATOM 579 N PHE A 38 12.422 0.655 -17.285 1.00 0.00 N ATOM 580 CA PHE A 38 12.471 -0.757 -16.925 1.00 0.00 C ATOM 581 C PHE A 38 12.194 -1.638 -18.140 1.00 0.00 C ATOM 582 O PHE A 38 11.656 -1.176 -19.146 1.00 0.00 O ATOM 583 CB PHE A 38 11.456 -1.059 -15.821 1.00 0.00 C ATOM 584 CG PHE A 38 11.988 -0.821 -14.436 1.00 0.00 C ATOM 585 CD1 PHE A 38 12.653 0.354 -14.128 1.00 0.00 C ATOM 586 CD2 PHE A 38 11.824 -1.774 -13.444 1.00 0.00 C ATOM 587 CE1 PHE A 38 13.145 0.575 -12.855 1.00 0.00 C ATOM 588 CE2 PHE A 38 12.313 -1.559 -12.169 1.00 0.00 C ATOM 589 CZ PHE A 38 12.973 -0.382 -11.874 1.00 0.00 C ATOM 0 H PHE A 38 11.497 0.990 -17.552 1.00 0.00 H new ATOM 0 HA PHE A 38 13.473 -0.978 -16.558 1.00 0.00 H new ATOM 0 HB2 PHE A 38 10.571 -0.441 -15.973 1.00 0.00 H new ATOM 0 HB3 PHE A 38 11.137 -2.098 -15.906 1.00 0.00 H new ATOM 0 HD1 PHE A 38 12.789 1.106 -14.891 1.00 0.00 H new ATOM 0 HD2 PHE A 38 11.308 -2.696 -13.669 1.00 0.00 H new ATOM 0 HE1 PHE A 38 13.663 1.495 -12.628 1.00 0.00 H new ATOM 0 HE2 PHE A 38 12.179 -2.310 -11.405 1.00 0.00 H new ATOM 0 HZ PHE A 38 13.354 -0.210 -10.878 1.00 0.00 H new ATOM 599 N TYR A 39 12.566 -2.909 -18.038 1.00 0.00 N ATOM 600 CA TYR A 39 12.361 -3.855 -19.129 1.00 0.00 C ATOM 601 C TYR A 39 11.177 -4.773 -18.839 1.00 0.00 C ATOM 602 O TYR A 39 11.328 -5.821 -18.210 1.00 0.00 O ATOM 603 CB TYR A 39 13.624 -4.688 -19.353 1.00 0.00 C ATOM 604 CG TYR A 39 14.300 -4.418 -20.678 1.00 0.00 C ATOM 605 CD1 TYR A 39 13.571 -4.393 -21.861 1.00 0.00 C ATOM 606 CD2 TYR A 39 15.669 -4.188 -20.748 1.00 0.00 C ATOM 607 CE1 TYR A 39 14.185 -4.148 -23.074 1.00 0.00 C ATOM 608 CE2 TYR A 39 16.291 -3.940 -21.956 1.00 0.00 C ATOM 609 CZ TYR A 39 15.544 -3.921 -23.116 1.00 0.00 C ATOM 610 OH TYR A 39 16.160 -3.675 -24.322 1.00 0.00 O ATOM 0 H TYR A 39 13.011 -3.308 -17.211 1.00 0.00 H new ATOM 0 HA TYR A 39 12.143 -3.287 -20.033 1.00 0.00 H new ATOM 0 HB2 TYR A 39 14.330 -4.487 -18.547 1.00 0.00 H new ATOM 0 HB3 TYR A 39 13.367 -5.746 -19.295 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.506 -4.568 -21.831 1.00 0.00 H new ATOM 0 HD2 TYR A 39 16.257 -4.203 -19.842 1.00 0.00 H new ATOM 0 HE1 TYR A 39 13.604 -4.134 -23.984 1.00 0.00 H new ATOM 0 HE2 TYR A 39 17.356 -3.762 -21.992 1.00 0.00 H new ATOM 0 HH TYR A 39 17.119 -3.535 -24.177 1.00 0.00 H new ATOM 620 N LYS A 40 9.999 -4.372 -19.303 1.00 0.00 N ATOM 621 CA LYS A 40 8.787 -5.157 -19.097 1.00 0.00 C ATOM 622 C LYS A 40 8.523 -6.072 -20.288 1.00 0.00 C ATOM 623 O LYS A 40 9.220 -6.005 -21.300 1.00 0.00 O ATOM 624 CB LYS A 40 7.588 -4.233 -18.873 1.00 0.00 C ATOM 625 CG LYS A 40 6.819 -4.533 -17.598 1.00 0.00 C ATOM 626 CD LYS A 40 5.465 -5.156 -17.897 1.00 0.00 C ATOM 627 CE LYS A 40 4.514 -5.013 -16.718 1.00 0.00 C ATOM 628 NZ LYS A 40 3.299 -5.858 -16.881 1.00 0.00 N ATOM 0 H LYS A 40 9.857 -3.507 -19.825 1.00 0.00 H new ATOM 0 HA LYS A 40 8.931 -5.776 -18.211 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.936 -3.201 -18.843 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.912 -4.317 -19.724 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.401 -5.209 -16.971 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.680 -3.613 -17.031 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.030 -4.680 -18.776 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.594 -6.212 -18.136 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.030 -5.292 -15.799 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.219 -3.969 -16.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.676 -5.733 -16.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.793 -5.575 -17.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.578 -6.857 -16.955 1.00 0.00 H new ATOM 642 N GLU A 41 7.510 -6.924 -20.161 1.00 0.00 N ATOM 643 CA GLU A 41 7.154 -7.851 -21.229 1.00 0.00 C ATOM 644 C GLU A 41 8.387 -8.592 -21.739 1.00 0.00 C ATOM 645 O GLU A 41 9.429 -8.613 -21.084 1.00 0.00 O ATOM 646 CB GLU A 41 6.482 -7.103 -22.381 1.00 0.00 C ATOM 647 CG GLU A 41 5.269 -7.821 -22.948 1.00 0.00 C ATOM 648 CD GLU A 41 5.362 -8.029 -24.448 1.00 0.00 C ATOM 649 OE1 GLU A 41 5.895 -9.077 -24.868 1.00 0.00 O ATOM 650 OE2 GLU A 41 4.903 -7.144 -25.200 1.00 0.00 O ATOM 0 H GLU A 41 6.922 -6.991 -19.330 1.00 0.00 H new ATOM 0 HA GLU A 41 6.454 -8.581 -20.823 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.179 -6.115 -22.034 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.210 -6.952 -23.178 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.162 -8.788 -22.457 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.372 -7.246 -22.720 1.00 0.00 H new ATOM 657 N LYS A 42 8.260 -9.200 -22.914 1.00 0.00 N ATOM 658 CA LYS A 42 9.362 -9.942 -23.515 1.00 0.00 C ATOM 659 C LYS A 42 10.357 -8.996 -24.179 1.00 0.00 C ATOM 660 O LYS A 42 11.567 -9.125 -23.996 1.00 0.00 O ATOM 661 CB LYS A 42 8.829 -10.943 -24.543 1.00 0.00 C ATOM 662 CG LYS A 42 9.034 -12.394 -24.142 1.00 0.00 C ATOM 663 CD LYS A 42 10.476 -12.829 -24.343 1.00 0.00 C ATOM 664 CE LYS A 42 10.590 -13.905 -25.412 1.00 0.00 C ATOM 665 NZ LYS A 42 11.988 -14.054 -25.902 1.00 0.00 N ATOM 0 H LYS A 42 7.404 -9.193 -23.469 1.00 0.00 H new ATOM 0 HA LYS A 42 9.877 -10.484 -22.722 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.765 -10.764 -24.694 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.321 -10.766 -25.499 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.755 -12.526 -23.097 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.375 -13.032 -24.731 1.00 0.00 H new ATOM 0 HD2 LYS A 42 11.081 -11.968 -24.626 1.00 0.00 H new ATOM 0 HD3 LYS A 42 10.878 -13.205 -23.402 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.243 -14.856 -25.008 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.937 -13.657 -26.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 12.024 -14.797 -26.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 12.310 -13.154 -26.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 12.608 -14.316 -25.109 1.00 0.00 H new ATOM 679 N ARG A 43 9.838 -8.046 -24.950 1.00 0.00 N ATOM 680 CA ARG A 43 10.682 -7.078 -25.641 1.00 0.00 C ATOM 681 C ARG A 43 10.262 -5.651 -25.302 1.00 0.00 C ATOM 682 O ARG A 43 11.096 -4.750 -25.223 1.00 0.00 O ATOM 683 CB ARG A 43 10.611 -7.297 -27.153 1.00 0.00 C ATOM 684 CG ARG A 43 11.087 -8.672 -27.593 1.00 0.00 C ATOM 685 CD ARG A 43 11.564 -8.662 -29.037 1.00 0.00 C ATOM 686 NE ARG A 43 11.595 -10.003 -29.612 1.00 0.00 N ATOM 687 CZ ARG A 43 12.516 -10.912 -29.309 1.00 0.00 C ATOM 688 NH1 ARG A 43 13.475 -10.624 -28.440 1.00 0.00 N ATOM 689 NH2 ARG A 43 12.478 -12.111 -29.874 1.00 0.00 N ATOM 0 H ARG A 43 8.838 -7.926 -25.112 1.00 0.00 H new ATOM 0 HA ARG A 43 11.709 -7.224 -25.307 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.582 -7.155 -27.484 1.00 0.00 H new ATOM 0 HB3 ARG A 43 11.214 -6.537 -27.650 1.00 0.00 H new ATOM 0 HG2 ARG A 43 11.898 -9.002 -26.943 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.276 -9.392 -27.482 1.00 0.00 H new ATOM 0 HD2 ARG A 43 10.906 -8.028 -29.632 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.561 -8.223 -29.087 1.00 0.00 H new ATOM 0 HE ARG A 43 10.870 -10.257 -30.283 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.507 -9.703 -28.002 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.181 -11.323 -28.209 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.741 -12.337 -30.542 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.186 -12.808 -29.640 1.00 0.00 H new ATOM 703 N ASN A 44 8.962 -5.453 -25.105 1.00 0.00 N ATOM 704 CA ASN A 44 8.431 -4.135 -24.777 1.00 0.00 C ATOM 705 C ASN A 44 9.225 -3.496 -23.641 1.00 0.00 C ATOM 706 O ASN A 44 9.946 -4.179 -22.912 1.00 0.00 O ATOM 707 CB ASN A 44 6.956 -4.240 -24.386 1.00 0.00 C ATOM 708 CG ASN A 44 6.262 -2.891 -24.377 1.00 0.00 C ATOM 709 OD1 ASN A 44 6.310 -2.150 -25.358 1.00 0.00 O ATOM 710 ND2 ASN A 44 5.614 -2.567 -23.264 1.00 0.00 N ATOM 0 H ASN A 44 8.258 -6.188 -25.167 1.00 0.00 H new ATOM 0 HA ASN A 44 8.522 -3.504 -25.661 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.445 -4.904 -25.083 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.876 -4.693 -23.398 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.129 -1.672 -23.198 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.601 -3.213 -22.475 1.00 0.00 H new ATOM 717 N LEU A 45 9.088 -2.183 -23.497 1.00 0.00 N ATOM 718 CA LEU A 45 9.791 -1.450 -22.450 1.00 0.00 C ATOM 719 C LEU A 45 8.857 -0.469 -21.750 1.00 0.00 C ATOM 720 O LEU A 45 7.850 -0.046 -22.316 1.00 0.00 O ATOM 721 CB LEU A 45 10.987 -0.701 -23.040 1.00 0.00 C ATOM 722 CG LEU A 45 12.159 -0.453 -22.090 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.475 -0.459 -22.852 1.00 0.00 C ATOM 724 CD2 LEU A 45 11.976 0.864 -21.349 1.00 0.00 C ATOM 0 H LEU A 45 8.496 -1.604 -24.092 1.00 0.00 H new ATOM 0 HA LEU A 45 10.148 -2.170 -21.714 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.354 -1.263 -23.899 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.639 0.262 -23.414 1.00 0.00 H new ATOM 0 HG LEU A 45 12.184 -1.259 -21.357 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.297 -0.281 -22.159 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.611 -1.426 -23.336 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.461 0.326 -23.608 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.820 1.024 -20.677 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.924 1.682 -22.068 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.053 0.831 -20.770 1.00 0.00 H new ATOM 736 N GLN A 46 9.200 -0.110 -20.517 1.00 0.00 N ATOM 737 CA GLN A 46 8.392 0.823 -19.741 1.00 0.00 C ATOM 738 C GLN A 46 9.270 1.870 -19.063 1.00 0.00 C ATOM 739 O GLN A 46 10.476 1.677 -18.907 1.00 0.00 O ATOM 740 CB GLN A 46 7.573 0.070 -18.691 1.00 0.00 C ATOM 741 CG GLN A 46 6.127 -0.162 -19.099 1.00 0.00 C ATOM 742 CD GLN A 46 5.423 -1.167 -18.209 1.00 0.00 C ATOM 743 OE1 GLN A 46 5.230 -2.322 -18.590 1.00 0.00 O ATOM 744 NE2 GLN A 46 5.035 -0.732 -17.016 1.00 0.00 N ATOM 0 H GLN A 46 10.031 -0.451 -20.034 1.00 0.00 H new ATOM 0 HA GLN A 46 7.713 1.332 -20.425 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.046 -0.893 -18.495 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.593 0.631 -17.756 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.588 0.785 -19.068 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.096 -0.512 -20.131 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.216 0.234 -16.742 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.556 -1.363 -16.374 1.00 0.00 H new ATOM 753 N CYS A 47 8.657 2.978 -18.661 1.00 0.00 N ATOM 754 CA CYS A 47 9.382 4.057 -18.000 1.00 0.00 C ATOM 755 C CYS A 47 8.813 4.322 -16.609 1.00 0.00 C ATOM 756 O CYS A 47 7.627 4.614 -16.458 1.00 0.00 O ATOM 757 CB CYS A 47 9.318 5.333 -18.842 1.00 0.00 C ATOM 758 SG CYS A 47 10.943 5.938 -19.400 1.00 0.00 S ATOM 0 H CYS A 47 7.659 3.153 -18.781 1.00 0.00 H new ATOM 0 HA CYS A 47 10.423 3.751 -17.895 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.692 5.149 -19.715 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.831 6.116 -18.260 1.00 0.00 H new ATOM 763 N ILE A 48 9.668 4.219 -15.597 1.00 0.00 N ATOM 764 CA ILE A 48 9.251 4.449 -14.219 1.00 0.00 C ATOM 765 C ILE A 48 9.918 5.694 -13.644 1.00 0.00 C ATOM 766 O ILE A 48 11.080 5.980 -13.934 1.00 0.00 O ATOM 767 CB ILE A 48 9.582 3.242 -13.322 1.00 0.00 C ATOM 768 CG1 ILE A 48 9.124 1.943 -13.988 1.00 0.00 C ATOM 769 CG2 ILE A 48 8.930 3.403 -11.957 1.00 0.00 C ATOM 770 CD1 ILE A 48 9.187 0.740 -13.073 1.00 0.00 C ATOM 0 H ILE A 48 10.653 3.978 -15.705 1.00 0.00 H new ATOM 0 HA ILE A 48 8.171 4.593 -14.236 1.00 0.00 H new ATOM 0 HB ILE A 48 10.662 3.195 -13.184 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.101 2.067 -14.342 1.00 0.00 H new ATOM 0 HG13 ILE A 48 9.744 1.755 -14.865 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.173 2.542 -11.334 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.301 4.311 -11.482 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.849 3.471 -12.076 1.00 0.00 H new ATOM 0 HD11 ILE A 48 8.848 -0.145 -13.612 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.214 0.590 -12.739 1.00 0.00 H new ATOM 0 HD13 ILE A 48 8.545 0.907 -12.208 1.00 0.00 H new ATOM 782 N CYS A 49 9.175 6.432 -12.826 1.00 0.00 N ATOM 783 CA CYS A 49 9.693 7.646 -12.207 1.00 0.00 C ATOM 784 C CYS A 49 10.290 7.346 -10.835 1.00 0.00 C ATOM 785 O CYS A 49 10.295 6.200 -10.387 1.00 0.00 O ATOM 786 CB CYS A 49 8.583 8.690 -12.075 1.00 0.00 C ATOM 787 SG CYS A 49 8.349 9.719 -13.561 1.00 0.00 S ATOM 0 H CYS A 49 8.211 6.210 -12.576 1.00 0.00 H new ATOM 0 HA CYS A 49 10.481 8.042 -12.848 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.646 8.182 -11.847 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.808 9.339 -11.229 1.00 0.00 H new ATOM 792 N ASP A 50 10.791 8.384 -10.174 1.00 0.00 N ATOM 793 CA ASP A 50 11.388 8.233 -8.853 1.00 0.00 C ATOM 794 C ASP A 50 11.092 9.448 -7.980 1.00 0.00 C ATOM 795 O ASP A 50 11.163 10.588 -8.440 1.00 0.00 O ATOM 796 CB ASP A 50 12.900 8.033 -8.973 1.00 0.00 C ATOM 797 CG ASP A 50 13.511 7.462 -7.709 1.00 0.00 C ATOM 798 OD1 ASP A 50 13.721 8.234 -6.750 1.00 0.00 O ATOM 799 OD2 ASP A 50 13.778 6.243 -7.677 1.00 0.00 O ATOM 0 H ASP A 50 10.795 9.339 -10.532 1.00 0.00 H new ATOM 0 HA ASP A 50 10.949 7.354 -8.382 1.00 0.00 H new ATOM 0 HB2 ASP A 50 13.110 7.365 -9.808 1.00 0.00 H new ATOM 0 HB3 ASP A 50 13.373 8.988 -9.202 1.00 0.00 H new ATOM 804 N TYR A 51 10.758 9.197 -6.719 1.00 0.00 N ATOM 805 CA TYR A 51 10.447 10.270 -5.782 1.00 0.00 C ATOM 806 C TYR A 51 11.225 10.100 -4.481 1.00 0.00 C ATOM 807 O TYR A 51 10.709 10.365 -3.395 1.00 0.00 O ATOM 808 CB TYR A 51 8.946 10.301 -5.491 1.00 0.00 C ATOM 809 CG TYR A 51 8.118 10.848 -6.632 1.00 0.00 C ATOM 810 CD1 TYR A 51 8.000 12.218 -6.835 1.00 0.00 C ATOM 811 CD2 TYR A 51 7.454 9.997 -7.506 1.00 0.00 C ATOM 812 CE1 TYR A 51 7.245 12.723 -7.876 1.00 0.00 C ATOM 813 CE2 TYR A 51 6.698 10.492 -8.550 1.00 0.00 C ATOM 814 CZ TYR A 51 6.596 11.856 -8.731 1.00 0.00 C ATOM 815 OH TYR A 51 5.843 12.354 -9.770 1.00 0.00 O ATOM 0 H TYR A 51 10.696 8.259 -6.322 1.00 0.00 H new ATOM 0 HA TYR A 51 10.742 11.214 -6.239 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.608 9.291 -5.260 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.769 10.907 -4.602 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.507 12.899 -6.168 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.530 8.929 -7.367 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.163 13.790 -8.020 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.190 9.815 -9.221 1.00 0.00 H new ATOM 0 HH TYR A 51 6.144 13.261 -9.987 1.00 0.00 H new ATOM 825 N CYS A 52 12.473 9.657 -4.599 1.00 0.00 N ATOM 826 CA CYS A 52 13.325 9.452 -3.435 1.00 0.00 C ATOM 827 C CYS A 52 14.794 9.383 -3.842 1.00 0.00 C ATOM 828 O CYS A 52 15.145 9.666 -4.987 1.00 0.00 O ATOM 829 CB CYS A 52 12.926 8.168 -2.705 1.00 0.00 C ATOM 830 SG CYS A 52 13.453 6.640 -3.545 1.00 0.00 S ATOM 0 H CYS A 52 12.916 9.433 -5.490 1.00 0.00 H new ATOM 0 HA CYS A 52 13.191 10.300 -2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 52 13.354 8.185 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 52 11.842 8.151 -2.589 1.00 0.00 H new ATOM 835 N GLU A 53 15.648 9.004 -2.895 1.00 0.00 N ATOM 836 CA GLU A 53 17.079 8.898 -3.155 1.00 0.00 C ATOM 837 C GLU A 53 17.659 7.645 -2.506 1.00 0.00 C ATOM 838 O GLU A 53 16.921 6.780 -2.033 1.00 0.00 O ATOM 839 CB GLU A 53 17.807 10.140 -2.636 1.00 0.00 C ATOM 840 CG GLU A 53 17.106 11.444 -2.975 1.00 0.00 C ATOM 841 CD GLU A 53 16.019 11.798 -1.979 1.00 0.00 C ATOM 842 OE1 GLU A 53 15.893 11.087 -0.961 1.00 0.00 O ATOM 843 OE2 GLU A 53 15.293 12.786 -2.219 1.00 0.00 O ATOM 0 H GLU A 53 15.373 8.766 -1.942 1.00 0.00 H new ATOM 0 HA GLU A 53 17.222 8.826 -4.233 1.00 0.00 H new ATOM 0 HB2 GLU A 53 17.910 10.064 -1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 53 18.814 10.160 -3.052 1.00 0.00 H new ATOM 0 HG2 GLU A 53 17.840 12.249 -3.007 1.00 0.00 H new ATOM 0 HG3 GLU A 53 16.670 11.370 -3.971 1.00 0.00 H new ATOM 850 N TYR A 54 18.984 7.556 -2.487 1.00 0.00 N ATOM 851 CA TYR A 54 19.664 6.408 -1.898 1.00 0.00 C ATOM 852 C TYR A 54 20.620 6.849 -0.794 1.00 0.00 C ATOM 853 O TYR A 54 21.346 6.034 -0.227 1.00 0.00 O ATOM 854 CB TYR A 54 20.429 5.636 -2.974 1.00 0.00 C ATOM 855 CG TYR A 54 20.803 6.477 -4.173 1.00 0.00 C ATOM 856 CD1 TYR A 54 19.897 6.696 -5.203 1.00 0.00 C ATOM 857 CD2 TYR A 54 22.063 7.055 -4.275 1.00 0.00 C ATOM 858 CE1 TYR A 54 20.235 7.464 -6.300 1.00 0.00 C ATOM 859 CE2 TYR A 54 22.409 7.825 -5.368 1.00 0.00 C ATOM 860 CZ TYR A 54 21.492 8.026 -6.379 1.00 0.00 C ATOM 861 OH TYR A 54 21.832 8.793 -7.470 1.00 0.00 O ATOM 0 H TYR A 54 19.609 8.264 -2.872 1.00 0.00 H new ATOM 0 HA TYR A 54 18.909 5.755 -1.460 1.00 0.00 H new ATOM 0 HB2 TYR A 54 21.336 5.220 -2.535 1.00 0.00 H new ATOM 0 HB3 TYR A 54 19.821 4.794 -3.307 1.00 0.00 H new ATOM 0 HD1 TYR A 54 18.911 6.258 -5.145 1.00 0.00 H new ATOM 0 HD2 TYR A 54 22.784 6.899 -3.486 1.00 0.00 H new ATOM 0 HE1 TYR A 54 19.518 7.624 -7.092 1.00 0.00 H new ATOM 0 HE2 TYR A 54 23.392 8.267 -5.431 1.00 0.00 H new ATOM 0 HH TYR A 54 22.752 9.115 -7.370 1.00 0.00 H new TER 871 TYR A 54