USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 139:sc= -0.589 USER MOD Set 1.2: A 35 CYS SG : rot 52:sc= 0.187 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0333 X(o=-1.2,f=-1.4) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -0.863 K(o=-1.2,f=-4.5) USER MOD Set 2.1: A 41 THR OG1 : rot 180:sc= 0.0059 USER MOD Set 2.2: A 44 ASN : amide:sc= 0 X(o=0.0059,f=-0.057) USER MOD Set 3.1: A 31 HIS : no HD1:sc= -4.39! C(o=-7.1!,f=-9.5!) USER MOD Set 3.2: A 38 SER OG : rot -166:sc= -2.75! USER MOD Set 4.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 5.1: A 4 CYS SG : rot 134:sc= -0.765! USER MOD Set 5.2: A 7 CYS SG : rot 116:sc= 0.394 USER MOD Set 5.3: A 20 HIS : no HE2:sc= -3.15! X(o=-3.5!,f=-3.5) USER MOD Set 5.4: A 24 HIS : no HE2:sc= -0.0329 K(o=-3.5,f=-5.5) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.109) USER MOD Single : A 15 SER OG : rot 180:sc= -0.432 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 77:sc= 0.191 USER MOD Single : A 25 THR OG1 : rot -99:sc= 0.00329! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.547 X(o=-0.55,f=-0.64) USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.511 (180deg=-1.55!) USER MOD Single : A 42 LYS NZ :NH3+ 156:sc= -0.0682 (180deg=-0.387) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00791 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 150:sc= -0.213 (180deg=-0.938) USER MOD Single : A 51 SER OG : rot -85:sc= 0.694 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -79:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -12.440 -8.472 -6.233 1.00 0.00 N ATOM 26 CA TYR A 2 -13.382 -7.457 -5.696 1.00 0.00 C ATOM 27 C TYR A 2 -14.827 -7.933 -5.817 1.00 0.00 C ATOM 28 O TYR A 2 -15.611 -7.355 -6.548 1.00 0.00 O ATOM 29 CB TYR A 2 -13.225 -6.168 -6.511 1.00 0.00 C ATOM 30 CG TYR A 2 -11.798 -5.640 -6.360 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.434 -4.918 -5.244 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.856 -5.871 -7.343 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.149 -4.431 -5.111 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.571 -5.385 -7.210 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.208 -4.661 -6.092 1.00 0.00 C ATOM 36 OH TYR A 2 -7.924 -4.175 -5.959 1.00 0.00 O ATOM 0 HA TYR A 2 -13.154 -7.290 -4.643 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.444 -6.360 -7.561 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.939 -5.419 -6.169 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -12.160 -4.732 -4.467 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.127 -6.436 -8.223 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.879 -3.865 -4.232 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.844 -5.573 -7.986 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.394 -4.432 -6.743 1.00 0.00 H new ATOM 46 N ILE A 3 -15.148 -8.980 -5.097 1.00 0.00 N ATOM 47 CA ILE A 3 -16.535 -9.523 -5.145 1.00 0.00 C ATOM 48 C ILE A 3 -17.111 -9.640 -3.736 1.00 0.00 C ATOM 49 O ILE A 3 -16.663 -10.453 -2.953 1.00 0.00 O ATOM 50 CB ILE A 3 -16.482 -10.918 -5.773 1.00 0.00 C ATOM 51 CG1 ILE A 3 -16.104 -10.801 -7.248 1.00 0.00 C ATOM 52 CG2 ILE A 3 -17.878 -11.558 -5.667 1.00 0.00 C ATOM 53 CD1 ILE A 3 -15.038 -11.850 -7.576 1.00 0.00 C ATOM 0 H ILE A 3 -14.508 -9.480 -4.480 1.00 0.00 H new ATOM 0 HA ILE A 3 -17.166 -8.854 -5.730 1.00 0.00 H new ATOM 0 HB ILE A 3 -15.742 -11.528 -5.254 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -16.983 -10.950 -7.875 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -15.726 -9.801 -7.461 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -17.857 -12.553 -6.111 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -18.165 -11.634 -4.618 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -18.603 -10.940 -6.197 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.763 -11.773 -8.628 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -14.157 -11.679 -6.957 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.434 -12.846 -7.377 1.00 0.00 H new ATOM 65 N CYS A 4 -18.097 -8.831 -3.432 1.00 0.00 N ATOM 66 CA CYS A 4 -18.690 -8.906 -2.075 1.00 0.00 C ATOM 67 C CYS A 4 -19.083 -10.331 -1.729 1.00 0.00 C ATOM 68 O CYS A 4 -19.790 -10.980 -2.469 1.00 0.00 O ATOM 69 CB CYS A 4 -19.949 -8.046 -2.010 1.00 0.00 C ATOM 70 SG CYS A 4 -21.065 -8.385 -0.633 1.00 0.00 S ATOM 0 H CYS A 4 -18.506 -8.136 -4.057 1.00 0.00 H new ATOM 0 HA CYS A 4 -17.940 -8.550 -1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -19.649 -6.999 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -20.502 -8.175 -2.941 1.00 0.00 H new ATOM 0 HG CYS A 4 -21.429 -7.265 -0.083 1.00 0.00 H new ATOM 75 N GLU A 5 -18.641 -10.775 -0.596 1.00 0.00 N ATOM 76 CA GLU A 5 -18.969 -12.153 -0.171 1.00 0.00 C ATOM 77 C GLU A 5 -20.453 -12.306 0.159 1.00 0.00 C ATOM 78 O GLU A 5 -20.947 -13.411 0.266 1.00 0.00 O ATOM 79 CB GLU A 5 -18.153 -12.474 1.088 1.00 0.00 C ATOM 80 CG GLU A 5 -16.662 -12.425 0.748 1.00 0.00 C ATOM 81 CD GLU A 5 -15.862 -13.066 1.884 1.00 0.00 C ATOM 82 OE1 GLU A 5 -15.672 -12.373 2.870 1.00 0.00 O ATOM 83 OE2 GLU A 5 -15.486 -14.212 1.701 1.00 0.00 O ATOM 0 H GLU A 5 -18.065 -10.242 0.056 1.00 0.00 H new ATOM 0 HA GLU A 5 -18.731 -12.833 -0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -18.382 -11.757 1.877 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -18.420 -13.461 1.467 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.473 -12.952 -0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -16.344 -11.393 0.602 1.00 0.00 H new ATOM 90 N GLU A 6 -21.138 -11.198 0.311 1.00 0.00 N ATOM 91 CA GLU A 6 -22.582 -11.272 0.634 1.00 0.00 C ATOM 92 C GLU A 6 -23.451 -11.060 -0.603 1.00 0.00 C ATOM 93 O GLU A 6 -24.033 -11.993 -1.121 1.00 0.00 O ATOM 94 CB GLU A 6 -22.908 -10.176 1.658 1.00 0.00 C ATOM 95 CG GLU A 6 -24.312 -10.416 2.215 1.00 0.00 C ATOM 96 CD GLU A 6 -24.606 -9.389 3.310 1.00 0.00 C ATOM 97 OE1 GLU A 6 -23.673 -9.092 4.038 1.00 0.00 O ATOM 98 OE2 GLU A 6 -25.746 -8.959 3.356 1.00 0.00 O ATOM 0 H GLU A 6 -20.756 -10.256 0.225 1.00 0.00 H new ATOM 0 HA GLU A 6 -22.794 -12.265 1.031 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -22.176 -10.186 2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -22.852 -9.194 1.189 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -25.050 -10.335 1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -24.388 -11.426 2.618 1.00 0.00 H new ATOM 105 N CYS A 7 -23.522 -9.837 -1.057 1.00 0.00 N ATOM 106 CA CYS A 7 -24.354 -9.556 -2.257 1.00 0.00 C ATOM 107 C CYS A 7 -23.732 -10.130 -3.526 1.00 0.00 C ATOM 108 O CYS A 7 -24.435 -10.561 -4.419 1.00 0.00 O ATOM 109 CB CYS A 7 -24.475 -8.039 -2.445 1.00 0.00 C ATOM 110 SG CYS A 7 -24.569 -7.017 -0.979 1.00 0.00 S ATOM 0 H CYS A 7 -23.045 -9.031 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 7 -25.327 -10.020 -2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -23.618 -7.705 -3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -25.365 -7.846 -3.044 1.00 0.00 H new ATOM 0 HG CYS A 7 -23.528 -6.240 -0.924 1.00 0.00 H new ATOM 115 N GLY A 8 -22.425 -10.127 -3.592 1.00 0.00 N ATOM 116 CA GLY A 8 -21.762 -10.671 -4.808 1.00 0.00 C ATOM 117 C GLY A 8 -21.485 -9.539 -5.802 1.00 0.00 C ATOM 118 O GLY A 8 -21.140 -9.782 -6.942 1.00 0.00 O ATOM 0 H GLY A 8 -21.799 -9.777 -2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -20.829 -11.163 -4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -22.396 -11.426 -5.272 1.00 0.00 H new ATOM 122 N ILE A 9 -21.643 -8.320 -5.347 1.00 0.00 N ATOM 123 CA ILE A 9 -21.394 -7.170 -6.249 1.00 0.00 C ATOM 124 C ILE A 9 -20.025 -7.292 -6.907 1.00 0.00 C ATOM 125 O ILE A 9 -19.061 -7.640 -6.262 1.00 0.00 O ATOM 126 CB ILE A 9 -21.454 -5.874 -5.425 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.747 -4.696 -6.343 1.00 0.00 C ATOM 128 CG2 ILE A 9 -20.093 -5.632 -4.746 1.00 0.00 C ATOM 129 CD1 ILE A 9 -23.262 -4.515 -6.462 1.00 0.00 C ATOM 0 H ILE A 9 -21.931 -8.080 -4.398 1.00 0.00 H new ATOM 0 HA ILE A 9 -22.153 -7.156 -7.031 1.00 0.00 H new ATOM 0 HB ILE A 9 -22.239 -5.968 -4.674 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.290 -3.789 -5.947 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.311 -4.869 -7.327 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -20.136 -4.713 -4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.861 -6.469 -4.088 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -19.318 -5.542 -5.507 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.477 -3.672 -7.119 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -23.705 -5.420 -6.877 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -23.684 -4.323 -5.476 1.00 0.00 H new ATOM 141 N ARG A 10 -19.971 -7.009 -8.186 1.00 0.00 N ATOM 142 CA ARG A 10 -18.672 -7.102 -8.905 1.00 0.00 C ATOM 143 C ARG A 10 -18.160 -5.725 -9.305 1.00 0.00 C ATOM 144 O ARG A 10 -18.723 -5.079 -10.169 1.00 0.00 O ATOM 145 CB ARG A 10 -18.898 -7.932 -10.178 1.00 0.00 C ATOM 146 CG ARG A 10 -17.544 -8.300 -10.802 1.00 0.00 C ATOM 147 CD ARG A 10 -17.725 -9.532 -11.688 1.00 0.00 C ATOM 148 NE ARG A 10 -18.793 -9.256 -12.690 1.00 0.00 N ATOM 149 CZ ARG A 10 -19.251 -10.234 -13.424 1.00 0.00 C ATOM 150 NH1 ARG A 10 -18.461 -10.785 -14.302 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.484 -10.626 -13.253 1.00 0.00 N ATOM 0 H ARG A 10 -20.766 -6.720 -8.756 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.934 -7.563 -8.249 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -19.457 -8.837 -9.940 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.497 -7.366 -10.892 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.161 -7.466 -11.390 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.811 -8.502 -10.021 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.789 -9.774 -12.192 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.993 -10.397 -11.081 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.163 -8.312 -12.801 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.503 -10.451 -14.407 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.801 -11.550 -14.885 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -21.072 -10.170 -12.555 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -20.860 -11.388 -13.817 1.00 0.00 H new ATOM 178 N LYS A 12 -14.628 -4.130 -10.445 1.00 0.00 N ATOM 179 CA LYS A 12 -13.185 -4.252 -10.757 1.00 0.00 C ATOM 180 C LYS A 12 -12.376 -3.103 -10.153 1.00 0.00 C ATOM 181 O LYS A 12 -11.174 -3.039 -10.332 1.00 0.00 O ATOM 182 CB LYS A 12 -13.022 -4.223 -12.284 1.00 0.00 C ATOM 183 CG LYS A 12 -13.690 -5.468 -12.883 1.00 0.00 C ATOM 184 CD LYS A 12 -12.622 -6.373 -13.507 1.00 0.00 C ATOM 185 CE LYS A 12 -13.253 -7.724 -13.857 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.854 -8.757 -12.859 1.00 0.00 N ATOM 0 HA LYS A 12 -12.814 -5.185 -10.332 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.474 -3.320 -12.694 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.965 -4.199 -12.549 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.233 -6.010 -12.109 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.419 -5.174 -13.638 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.210 -5.907 -14.402 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.795 -6.513 -12.811 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.339 -7.631 -13.879 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.939 -8.032 -14.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.289 -9.668 -13.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.819 -8.857 -12.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.175 -8.468 -11.913 1.00 0.00 H new ATOM 200 N LYS A 13 -13.047 -2.216 -9.446 1.00 0.00 N ATOM 201 CA LYS A 13 -12.327 -1.065 -8.823 1.00 0.00 C ATOM 202 C LYS A 13 -12.420 -1.125 -7.272 1.00 0.00 C ATOM 203 O LYS A 13 -13.465 -1.449 -6.743 1.00 0.00 O ATOM 204 CB LYS A 13 -13.021 0.225 -9.288 1.00 0.00 C ATOM 205 CG LYS A 13 -12.716 0.460 -10.768 1.00 0.00 C ATOM 206 CD LYS A 13 -13.264 1.829 -11.176 1.00 0.00 C ATOM 207 CE LYS A 13 -13.283 1.926 -12.703 1.00 0.00 C ATOM 208 NZ LYS A 13 -11.901 1.839 -13.250 1.00 0.00 N ATOM 0 H LYS A 13 -14.053 -2.243 -9.278 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.278 -1.097 -9.116 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.097 0.148 -9.135 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.675 1.072 -8.695 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.641 0.417 -10.943 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.169 -0.324 -11.375 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.270 1.965 -10.778 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.645 2.622 -10.757 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.895 1.124 -13.116 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.742 2.867 -13.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.908 2.107 -14.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.278 2.484 -12.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.551 0.865 -13.154 1.00 0.00 H new ATOM 222 N PRO A 14 -11.325 -0.812 -6.558 1.00 0.00 N ATOM 223 CA PRO A 14 -11.345 -0.845 -5.090 1.00 0.00 C ATOM 224 C PRO A 14 -12.328 0.175 -4.530 1.00 0.00 C ATOM 225 O PRO A 14 -13.325 -0.189 -3.949 1.00 0.00 O ATOM 226 CB PRO A 14 -9.916 -0.456 -4.660 1.00 0.00 C ATOM 227 CG PRO A 14 -9.133 -0.071 -5.944 1.00 0.00 C ATOM 228 CD PRO A 14 -10.022 -0.425 -7.144 1.00 0.00 C ATOM 0 HA PRO A 14 -11.651 -1.825 -4.724 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.940 0.379 -3.960 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.430 -1.287 -4.148 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.893 0.992 -5.944 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.187 -0.611 -5.994 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.130 0.424 -7.819 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.593 -1.241 -7.725 1.00 0.00 H new ATOM 236 N SER A 15 -12.013 1.439 -4.714 1.00 0.00 N ATOM 237 CA SER A 15 -12.911 2.514 -4.203 1.00 0.00 C ATOM 238 C SER A 15 -14.372 2.096 -4.289 1.00 0.00 C ATOM 239 O SER A 15 -15.152 2.356 -3.392 1.00 0.00 O ATOM 240 CB SER A 15 -12.702 3.767 -5.066 1.00 0.00 C ATOM 241 OG SER A 15 -13.236 3.410 -6.332 1.00 0.00 O ATOM 0 H SER A 15 -11.175 1.766 -5.195 1.00 0.00 H new ATOM 0 HA SER A 15 -12.670 2.709 -3.158 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.217 4.631 -4.646 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.647 4.029 -5.138 1.00 0.00 H new ATOM 0 HG SER A 15 -13.143 4.164 -6.951 1.00 0.00 H new ATOM 247 N MET A 16 -14.715 1.444 -5.364 1.00 0.00 N ATOM 248 CA MET A 16 -16.117 1.001 -5.522 1.00 0.00 C ATOM 249 C MET A 16 -16.415 -0.147 -4.564 1.00 0.00 C ATOM 250 O MET A 16 -17.382 -0.105 -3.829 1.00 0.00 O ATOM 251 CB MET A 16 -16.316 0.523 -6.962 1.00 0.00 C ATOM 252 CG MET A 16 -16.455 1.742 -7.877 1.00 0.00 C ATOM 253 SD MET A 16 -17.869 2.835 -7.594 1.00 0.00 S ATOM 254 CE MET A 16 -18.930 2.177 -8.904 1.00 0.00 C ATOM 0 H MET A 16 -14.088 1.203 -6.131 1.00 0.00 H new ATOM 0 HA MET A 16 -16.790 1.829 -5.299 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.470 -0.089 -7.276 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.206 -0.103 -7.031 1.00 0.00 H new ATOM 0 HG2 MET A 16 -15.546 2.337 -7.787 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.504 1.387 -8.907 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.877 2.717 -8.911 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.436 2.298 -9.868 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.118 1.119 -8.723 1.00 0.00 H new ATOM 264 N LEU A 17 -15.581 -1.162 -4.584 1.00 0.00 N ATOM 265 CA LEU A 17 -15.822 -2.304 -3.673 1.00 0.00 C ATOM 266 C LEU A 17 -15.543 -1.860 -2.243 1.00 0.00 C ATOM 267 O LEU A 17 -16.408 -1.919 -1.395 1.00 0.00 O ATOM 268 CB LEU A 17 -14.862 -3.451 -4.045 1.00 0.00 C ATOM 269 CG LEU A 17 -15.386 -4.812 -3.500 1.00 0.00 C ATOM 270 CD1 LEU A 17 -15.587 -4.740 -1.978 1.00 0.00 C ATOM 271 CD2 LEU A 17 -16.719 -5.194 -4.184 1.00 0.00 C ATOM 0 H LEU A 17 -14.760 -1.240 -5.184 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.854 -2.643 -3.761 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.756 -3.505 -5.128 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.872 -3.248 -3.637 1.00 0.00 H new ATOM 0 HG LEU A 17 -14.642 -5.576 -3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.954 -5.700 -1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.637 -4.508 -1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -16.313 -3.962 -1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -17.070 -6.148 -3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.464 -4.423 -3.985 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.564 -5.280 -5.260 1.00 0.00 H new ATOM 283 N LYS A 18 -14.325 -1.418 -2.009 1.00 0.00 N ATOM 284 CA LYS A 18 -13.952 -0.959 -0.642 1.00 0.00 C ATOM 285 C LYS A 18 -15.120 -0.228 0.013 1.00 0.00 C ATOM 286 O LYS A 18 -15.430 -0.446 1.164 1.00 0.00 O ATOM 287 CB LYS A 18 -12.763 0.014 -0.757 1.00 0.00 C ATOM 288 CG LYS A 18 -11.507 -0.747 -1.212 1.00 0.00 C ATOM 289 CD LYS A 18 -10.306 -0.284 -0.380 1.00 0.00 C ATOM 290 CE LYS A 18 -10.086 1.219 -0.595 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.639 1.555 -0.481 1.00 0.00 N ATOM 0 H LYS A 18 -13.583 -1.358 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.688 -1.825 -0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.997 0.806 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.580 0.494 0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.655 -1.820 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.322 -0.567 -2.271 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.480 -0.490 0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.413 -0.838 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.457 1.510 -1.578 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.656 1.785 0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.507 2.576 -0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.296 1.295 0.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.103 1.029 -1.200 1.00 0.00 H new ATOM 305 N LYS A 19 -15.747 0.631 -0.733 1.00 0.00 N ATOM 306 CA LYS A 19 -16.886 1.370 -0.166 1.00 0.00 C ATOM 307 C LYS A 19 -18.067 0.427 0.031 1.00 0.00 C ATOM 308 O LYS A 19 -18.732 0.447 1.054 1.00 0.00 O ATOM 309 CB LYS A 19 -17.292 2.471 -1.159 1.00 0.00 C ATOM 310 CG LYS A 19 -16.380 3.683 -0.971 1.00 0.00 C ATOM 311 CD LYS A 19 -16.836 4.800 -1.912 1.00 0.00 C ATOM 312 CE LYS A 19 -15.902 6.001 -1.754 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.212 7.042 -2.774 1.00 0.00 N ATOM 0 H LYS A 19 -15.518 0.848 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.604 1.801 0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.217 2.100 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.332 2.756 -0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.416 4.024 0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.345 3.412 -1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.826 4.449 -2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.862 5.089 -1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.007 6.421 -0.754 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.866 5.679 -1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.569 7.850 -2.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.089 6.642 -3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.195 7.361 -2.657 1.00 0.00 H new ATOM 327 N HIS A 20 -18.287 -0.408 -0.948 1.00 0.00 N ATOM 328 CA HIS A 20 -19.407 -1.360 -0.854 1.00 0.00 C ATOM 329 C HIS A 20 -19.273 -2.239 0.380 1.00 0.00 C ATOM 330 O HIS A 20 -20.179 -2.327 1.184 1.00 0.00 O ATOM 331 CB HIS A 20 -19.380 -2.269 -2.086 1.00 0.00 C ATOM 332 CG HIS A 20 -20.478 -3.298 -1.956 1.00 0.00 C ATOM 333 ND1 HIS A 20 -21.540 -3.350 -2.661 1.00 0.00 N ATOM 334 CD2 HIS A 20 -20.572 -4.346 -1.072 1.00 0.00 C ATOM 335 CE1 HIS A 20 -22.279 -4.323 -2.294 1.00 0.00 C ATOM 336 NE2 HIS A 20 -21.720 -4.974 -1.301 1.00 0.00 N ATOM 0 H HIS A 20 -17.735 -0.465 -1.804 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.338 -0.796 -0.793 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.520 -1.680 -2.993 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.411 -2.760 -2.171 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.767 -2.702 -3.415 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -19.841 -4.612 -0.323 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -23.231 -4.575 -2.738 1.00 0.00 H new ATOM 344 N ILE A 21 -18.136 -2.876 0.512 1.00 0.00 N ATOM 345 CA ILE A 21 -17.941 -3.754 1.693 1.00 0.00 C ATOM 346 C ILE A 21 -18.164 -2.973 2.984 1.00 0.00 C ATOM 347 O ILE A 21 -18.609 -3.521 3.974 1.00 0.00 O ATOM 348 CB ILE A 21 -16.511 -4.344 1.665 1.00 0.00 C ATOM 349 CG1 ILE A 21 -16.518 -5.729 2.313 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.560 -3.457 2.486 1.00 0.00 C ATOM 351 CD1 ILE A 21 -17.260 -6.730 1.413 1.00 0.00 C ATOM 0 H ILE A 21 -17.351 -2.825 -0.137 1.00 0.00 H new ATOM 0 HA ILE A 21 -18.668 -4.566 1.656 1.00 0.00 H new ATOM 0 HB ILE A 21 -16.181 -4.400 0.628 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -15.495 -6.066 2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -17.000 -5.680 3.290 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.556 -3.880 2.461 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.542 -2.453 2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -15.908 -3.409 3.518 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -17.259 -7.713 1.884 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -18.288 -6.398 1.269 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -16.760 -6.790 0.446 1.00 0.00 H new ATOM 363 N ARG A 22 -17.868 -1.702 2.951 1.00 0.00 N ATOM 364 CA ARG A 22 -18.064 -0.887 4.174 1.00 0.00 C ATOM 365 C ARG A 22 -19.537 -0.578 4.382 1.00 0.00 C ATOM 366 O ARG A 22 -19.934 -0.174 5.443 1.00 0.00 O ATOM 367 CB ARG A 22 -17.291 0.434 4.016 1.00 0.00 C ATOM 368 CG ARG A 22 -15.802 0.205 4.323 1.00 0.00 C ATOM 369 CD ARG A 22 -15.111 1.557 4.487 1.00 0.00 C ATOM 370 NE ARG A 22 -15.746 2.290 5.619 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.796 1.729 6.797 1.00 0.00 C ATOM 372 NH1 ARG A 22 -14.709 1.201 7.289 1.00 0.00 N ATOM 373 NH2 ARG A 22 -16.931 1.712 7.440 1.00 0.00 N ATOM 0 H ARG A 22 -17.504 -1.202 2.140 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.699 -1.445 5.036 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.408 0.816 3.002 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.699 1.188 4.689 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.692 -0.386 5.232 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.335 -0.361 3.517 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.047 1.416 4.679 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.195 2.137 3.568 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.138 3.221 5.475 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.840 1.231 6.755 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.728 0.758 8.208 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.761 2.133 7.021 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.989 1.278 8.361 1.00 0.00 H new ATOM 387 N THR A 23 -20.326 -0.764 3.364 1.00 0.00 N ATOM 388 CA THR A 23 -21.773 -0.473 3.529 1.00 0.00 C ATOM 389 C THR A 23 -22.462 -1.580 4.335 1.00 0.00 C ATOM 390 O THR A 23 -23.632 -1.481 4.648 1.00 0.00 O ATOM 391 CB THR A 23 -22.421 -0.381 2.135 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.597 0.502 1.401 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.794 0.328 2.189 1.00 0.00 C ATOM 0 H THR A 23 -20.040 -1.098 2.444 1.00 0.00 H new ATOM 0 HA THR A 23 -21.887 0.468 4.067 1.00 0.00 H new ATOM 0 HB THR A 23 -22.534 -1.384 1.723 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.785 0.032 1.118 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.220 0.374 1.187 1.00 0.00 H new ATOM 0 HG22 THR A 23 -24.465 -0.228 2.843 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.666 1.339 2.575 1.00 0.00 H new ATOM 401 N HIS A 24 -21.721 -2.616 4.655 1.00 0.00 N ATOM 402 CA HIS A 24 -22.326 -3.733 5.443 1.00 0.00 C ATOM 403 C HIS A 24 -22.028 -3.562 6.930 1.00 0.00 C ATOM 404 O HIS A 24 -22.347 -4.420 7.730 1.00 0.00 O ATOM 405 CB HIS A 24 -21.694 -5.064 4.995 1.00 0.00 C ATOM 406 CG HIS A 24 -22.316 -5.546 3.680 1.00 0.00 C ATOM 407 ND1 HIS A 24 -23.505 -6.012 3.538 1.00 0.00 N ATOM 408 CD2 HIS A 24 -21.741 -5.641 2.424 1.00 0.00 C ATOM 409 CE1 HIS A 24 -23.704 -6.383 2.323 1.00 0.00 C ATOM 410 NE2 HIS A 24 -22.641 -6.170 1.602 1.00 0.00 N ATOM 0 H HIS A 24 -20.738 -2.734 4.408 1.00 0.00 H new ATOM 0 HA HIS A 24 -23.403 -3.728 5.276 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -20.619 -4.937 4.869 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -21.837 -5.818 5.768 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -24.196 -6.078 4.286 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -20.739 -5.339 2.159 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -24.624 -6.811 1.953 1.00 0.00 H new ATOM 418 N THR A 25 -21.421 -2.457 7.279 1.00 0.00 N ATOM 419 CA THR A 25 -21.099 -2.224 8.707 1.00 0.00 C ATOM 420 C THR A 25 -22.236 -1.505 9.411 1.00 0.00 C ATOM 421 O THR A 25 -23.185 -2.118 9.857 1.00 0.00 O ATOM 422 CB THR A 25 -19.847 -1.346 8.771 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.986 -0.425 7.719 1.00 0.00 O ATOM 424 CG2 THR A 25 -18.591 -2.153 8.418 1.00 0.00 C ATOM 0 H THR A 25 -21.139 -1.715 6.639 1.00 0.00 H new ATOM 0 HA THR A 25 -20.940 -3.183 9.200 1.00 0.00 H new ATOM 0 HB THR A 25 -19.751 -0.913 9.767 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.461 -0.727 6.949 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.716 -1.506 8.471 1.00 0.00 H new ATOM 0 HG22 THR A 25 -18.477 -2.976 9.124 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.687 -2.552 7.408 1.00 0.00 H new ATOM 432 N ASP A 26 -22.117 -0.215 9.498 1.00 0.00 N ATOM 433 CA ASP A 26 -23.176 0.573 10.166 1.00 0.00 C ATOM 434 C ASP A 26 -23.153 1.995 9.656 1.00 0.00 C ATOM 435 O ASP A 26 -23.610 2.913 10.310 1.00 0.00 O ATOM 436 CB ASP A 26 -22.909 0.577 11.679 1.00 0.00 C ATOM 437 CG ASP A 26 -23.255 -0.796 12.259 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.384 -1.648 12.191 1.00 0.00 O ATOM 439 OD2 ASP A 26 -24.370 -0.915 12.741 1.00 0.00 O ATOM 0 H ASP A 26 -21.332 0.326 9.135 1.00 0.00 H new ATOM 0 HA ASP A 26 -24.150 0.131 9.955 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.863 0.814 11.874 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.506 1.350 12.163 1.00 0.00 H new ATOM 444 N VAL A 27 -22.617 2.142 8.489 1.00 0.00 N ATOM 445 CA VAL A 27 -22.531 3.482 7.874 1.00 0.00 C ATOM 446 C VAL A 27 -23.700 3.705 6.911 1.00 0.00 C ATOM 447 O VAL A 27 -23.526 4.132 5.792 1.00 0.00 O ATOM 448 CB VAL A 27 -21.196 3.548 7.117 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.098 2.360 6.160 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.104 4.857 6.328 1.00 0.00 C ATOM 0 H VAL A 27 -22.230 1.383 7.928 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.582 4.259 8.637 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.374 3.510 7.832 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.152 2.404 5.621 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.150 1.431 6.727 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.923 2.397 5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.154 4.894 5.795 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.924 4.909 5.612 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.168 5.701 7.015 1.00 0.00 H new ATOM 460 N ARG A 28 -24.874 3.396 7.386 1.00 0.00 N ATOM 461 CA ARG A 28 -26.097 3.561 6.562 1.00 0.00 C ATOM 462 C ARG A 28 -27.173 4.327 7.368 1.00 0.00 C ATOM 463 O ARG A 28 -28.065 3.725 7.930 1.00 0.00 O ATOM 464 CB ARG A 28 -26.631 2.156 6.260 1.00 0.00 C ATOM 465 CG ARG A 28 -25.772 1.506 5.174 1.00 0.00 C ATOM 466 CD ARG A 28 -26.075 0.007 5.129 1.00 0.00 C ATOM 467 NE ARG A 28 -25.406 -0.656 6.282 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.750 -1.871 6.611 1.00 0.00 C ATOM 469 NH1 ARG A 28 -27.013 -2.197 6.586 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.819 -2.719 6.952 1.00 0.00 N ATOM 0 H ARG A 28 -25.037 3.031 8.324 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.869 4.113 5.650 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.615 1.547 7.164 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.669 2.213 5.932 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.981 1.961 4.206 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.715 1.670 5.382 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -27.151 -0.161 5.170 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.721 -0.421 4.191 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.685 -0.165 6.810 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.713 -1.507 6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.301 -3.142 6.840 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.841 -2.428 6.958 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.069 -3.673 7.212 1.00 0.00 H new ATOM 484 N PRO A 29 -27.069 5.655 7.408 1.00 0.00 N ATOM 485 CA PRO A 29 -28.036 6.482 8.151 1.00 0.00 C ATOM 486 C PRO A 29 -29.485 6.283 7.693 1.00 0.00 C ATOM 487 O PRO A 29 -30.403 6.695 8.374 1.00 0.00 O ATOM 488 CB PRO A 29 -27.598 7.936 7.883 1.00 0.00 C ATOM 489 CG PRO A 29 -26.249 7.880 7.111 1.00 0.00 C ATOM 490 CD PRO A 29 -26.003 6.414 6.723 1.00 0.00 C ATOM 0 HA PRO A 29 -28.030 6.210 9.206 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.353 8.463 7.299 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.482 8.481 8.820 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.288 8.511 6.223 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.435 8.255 7.732 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.053 6.278 5.643 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.015 6.082 7.041 1.00 0.00 H new ATOM 498 N TYR A 30 -29.672 5.663 6.563 1.00 0.00 N ATOM 499 CA TYR A 30 -31.067 5.448 6.083 1.00 0.00 C ATOM 500 C TYR A 30 -31.613 4.110 6.593 1.00 0.00 C ATOM 501 O TYR A 30 -31.552 3.112 5.906 1.00 0.00 O ATOM 502 CB TYR A 30 -31.057 5.438 4.542 1.00 0.00 C ATOM 503 CG TYR A 30 -30.545 6.789 4.026 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.266 7.945 4.254 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.358 6.871 3.323 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.806 9.160 3.787 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.901 8.087 2.859 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.621 9.240 3.086 1.00 0.00 C ATOM 509 OH TYR A 30 -29.163 10.455 2.621 1.00 0.00 O ATOM 0 H TYR A 30 -28.935 5.301 5.959 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.705 6.248 6.459 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.420 4.632 4.177 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.061 5.248 4.162 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.196 7.898 4.801 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.784 5.976 3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.379 10.056 3.972 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.971 8.136 2.313 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.313 10.326 2.150 1.00 0.00 H new ATOM 519 N HIS A 31 -32.141 4.119 7.797 1.00 0.00 N ATOM 520 CA HIS A 31 -32.698 2.856 8.374 1.00 0.00 C ATOM 521 C HIS A 31 -34.220 2.799 8.239 1.00 0.00 C ATOM 522 O HIS A 31 -34.892 3.801 8.374 1.00 0.00 O ATOM 523 CB HIS A 31 -32.353 2.817 9.872 1.00 0.00 C ATOM 524 CG HIS A 31 -30.837 2.751 10.056 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.193 1.714 10.340 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.892 3.756 9.971 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.950 1.957 10.443 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.664 3.237 10.223 1.00 0.00 N ATOM 0 H HIS A 31 -32.209 4.940 8.398 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.268 2.013 7.834 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.750 3.702 10.369 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.823 1.952 10.340 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.098 4.791 9.740 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.209 1.208 10.682 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.758 3.706 10.239 1.00 0.00 H new ATOM 536 N CYS A 32 -34.739 1.621 7.975 1.00 0.00 N ATOM 537 CA CYS A 32 -36.212 1.491 7.835 1.00 0.00 C ATOM 538 C CYS A 32 -36.890 1.746 9.176 1.00 0.00 C ATOM 539 O CYS A 32 -36.314 1.500 10.218 1.00 0.00 O ATOM 540 CB CYS A 32 -36.547 0.056 7.386 1.00 0.00 C ATOM 541 SG CYS A 32 -38.252 -0.509 7.667 1.00 0.00 S ATOM 0 H CYS A 32 -34.208 0.759 7.853 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.565 2.217 7.103 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.332 -0.026 6.321 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.872 -0.628 7.901 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.661 -1.184 6.634 1.00 0.00 H new ATOM 546 N THR A 33 -38.098 2.235 9.133 1.00 0.00 N ATOM 547 CA THR A 33 -38.813 2.506 10.406 1.00 0.00 C ATOM 548 C THR A 33 -39.408 1.220 10.974 1.00 0.00 C ATOM 549 O THR A 33 -40.242 1.255 11.856 1.00 0.00 O ATOM 550 CB THR A 33 -39.947 3.500 10.124 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.313 4.651 9.602 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.598 3.979 11.432 1.00 0.00 C ATOM 0 H THR A 33 -38.614 2.456 8.281 1.00 0.00 H new ATOM 0 HA THR A 33 -38.110 2.915 11.132 1.00 0.00 H new ATOM 0 HB THR A 33 -40.691 3.035 9.477 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.988 5.331 9.397 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.399 4.683 11.204 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.009 3.124 11.969 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.849 4.471 12.052 1.00 0.00 H new ATOM 560 N TYR A 34 -38.965 0.106 10.451 1.00 0.00 N ATOM 561 CA TYR A 34 -39.486 -1.197 10.942 1.00 0.00 C ATOM 562 C TYR A 34 -38.372 -2.239 10.983 1.00 0.00 C ATOM 563 O TYR A 34 -37.994 -2.710 12.036 1.00 0.00 O ATOM 564 CB TYR A 34 -40.577 -1.687 9.973 1.00 0.00 C ATOM 565 CG TYR A 34 -41.675 -0.627 9.847 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.535 0.425 8.966 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.826 -0.717 10.602 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.533 1.372 8.839 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.824 0.229 10.476 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.684 1.281 9.594 1.00 0.00 C ATOM 571 OH TYR A 34 -44.680 2.227 9.468 1.00 0.00 O ATOM 0 H TYR A 34 -38.268 0.046 9.709 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.886 -1.063 11.947 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.142 -1.891 8.995 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.003 -2.623 10.334 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.638 0.509 8.371 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.948 -1.534 11.298 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.411 2.189 8.144 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.721 0.145 11.072 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.418 2.007 10.074 1.00 0.00 H new ATOM 581 N CYS A 35 -37.870 -2.577 9.827 1.00 0.00 N ATOM 582 CA CYS A 35 -36.780 -3.585 9.762 1.00 0.00 C ATOM 583 C CYS A 35 -35.499 -3.059 10.381 1.00 0.00 C ATOM 584 O CYS A 35 -35.441 -1.943 10.857 1.00 0.00 O ATOM 585 CB CYS A 35 -36.477 -3.884 8.287 1.00 0.00 C ATOM 586 SG CYS A 35 -37.853 -4.292 7.210 1.00 0.00 S ATOM 0 H CYS A 35 -38.168 -2.199 8.928 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.109 -4.471 10.305 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.971 -3.015 7.867 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.769 -4.712 8.253 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.775 -3.382 7.321 1.00 0.00 H new ATOM 591 N ASN A 36 -34.494 -3.891 10.355 1.00 0.00 N ATOM 592 CA ASN A 36 -33.186 -3.500 10.924 1.00 0.00 C ATOM 593 C ASN A 36 -32.213 -3.251 9.783 1.00 0.00 C ATOM 594 O ASN A 36 -31.027 -3.080 9.989 1.00 0.00 O ATOM 595 CB ASN A 36 -32.661 -4.656 11.788 1.00 0.00 C ATOM 596 CG ASN A 36 -31.361 -4.228 12.471 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.289 -4.697 12.143 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.411 -3.341 13.427 1.00 0.00 N ATOM 0 H ASN A 36 -34.529 -4.831 9.960 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.289 -2.599 11.529 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.404 -4.932 12.536 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.487 -5.537 11.170 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.554 -3.045 13.894 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.307 -2.943 13.707 1.00 0.00 H new ATOM 605 N PHE A 37 -32.750 -3.237 8.587 1.00 0.00 N ATOM 606 CA PHE A 37 -31.906 -3.005 7.397 1.00 0.00 C ATOM 607 C PHE A 37 -31.744 -1.521 7.140 1.00 0.00 C ATOM 608 O PHE A 37 -32.546 -0.721 7.579 1.00 0.00 O ATOM 609 CB PHE A 37 -32.604 -3.640 6.188 1.00 0.00 C ATOM 610 CG PHE A 37 -31.553 -4.152 5.206 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.860 -5.321 5.463 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.286 -3.452 4.047 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.914 -5.781 4.570 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.341 -3.913 3.154 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.656 -5.078 3.416 1.00 0.00 C ATOM 0 H PHE A 37 -33.742 -3.378 8.394 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.921 -3.443 7.560 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.244 -4.460 6.513 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.248 -2.908 5.700 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.060 -5.877 6.367 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.820 -2.537 3.838 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.376 -6.694 4.777 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.138 -3.360 2.249 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.917 -5.440 2.716 1.00 0.00 H new ATOM 625 N SER A 38 -30.711 -1.174 6.435 1.00 0.00 N ATOM 626 CA SER A 38 -30.490 0.250 6.145 1.00 0.00 C ATOM 627 C SER A 38 -29.775 0.417 4.819 1.00 0.00 C ATOM 628 O SER A 38 -29.316 -0.545 4.237 1.00 0.00 O ATOM 629 CB SER A 38 -29.628 0.834 7.266 1.00 0.00 C ATOM 630 OG SER A 38 -29.693 2.236 7.064 1.00 0.00 O ATOM 0 H SER A 38 -30.017 -1.816 6.051 1.00 0.00 H new ATOM 0 HA SER A 38 -31.448 0.766 6.085 1.00 0.00 H new ATOM 0 HB2 SER A 38 -30.010 0.555 8.248 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.602 0.471 7.209 1.00 0.00 H new ATOM 0 HG SER A 38 -28.995 2.675 7.593 1.00 0.00 H new ATOM 636 N PHE A 39 -29.697 1.637 4.367 1.00 0.00 N ATOM 637 CA PHE A 39 -29.020 1.899 3.080 1.00 0.00 C ATOM 638 C PHE A 39 -28.084 3.097 3.191 1.00 0.00 C ATOM 639 O PHE A 39 -28.216 3.914 4.076 1.00 0.00 O ATOM 640 CB PHE A 39 -30.117 2.200 2.057 1.00 0.00 C ATOM 641 CG PHE A 39 -31.243 1.177 2.242 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.205 1.365 3.217 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.294 0.035 1.461 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.201 0.429 3.410 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.293 -0.901 1.656 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.244 -0.702 2.631 1.00 0.00 C ATOM 0 H PHE A 39 -30.074 2.460 4.837 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.420 1.038 2.786 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.497 3.212 2.195 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.717 2.145 1.044 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.177 2.252 3.833 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.550 -0.126 0.695 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.948 0.586 4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.327 -1.789 1.043 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.023 -1.434 2.784 1.00 0.00 H new ATOM 656 N LYS A 40 -27.135 3.159 2.305 1.00 0.00 N ATOM 657 CA LYS A 40 -26.176 4.286 2.330 1.00 0.00 C ATOM 658 C LYS A 40 -26.731 5.458 1.531 1.00 0.00 C ATOM 659 O LYS A 40 -26.238 6.565 1.618 1.00 0.00 O ATOM 660 CB LYS A 40 -24.868 3.782 1.683 1.00 0.00 C ATOM 661 CG LYS A 40 -23.876 4.938 1.472 1.00 0.00 C ATOM 662 CD LYS A 40 -23.608 5.632 2.810 1.00 0.00 C ATOM 663 CE LYS A 40 -22.258 6.354 2.745 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.911 6.692 1.335 1.00 0.00 N ATOM 0 H LYS A 40 -26.984 2.475 1.564 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.000 4.625 3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.415 3.020 2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.090 3.309 0.726 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.944 4.559 1.054 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.281 5.652 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.404 6.344 3.029 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.603 4.900 3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.297 7.264 3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.481 5.722 3.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.238 7.485 1.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.479 5.865 0.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.773 6.962 0.820 1.00 0.00 H new ATOM 678 N THR A 41 -27.769 5.187 0.780 1.00 0.00 N ATOM 679 CA THR A 41 -28.388 6.257 -0.042 1.00 0.00 C ATOM 680 C THR A 41 -29.869 6.402 0.262 1.00 0.00 C ATOM 681 O THR A 41 -30.498 5.494 0.770 1.00 0.00 O ATOM 682 CB THR A 41 -28.225 5.869 -1.510 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.250 4.928 -1.764 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.920 5.081 -1.717 1.00 0.00 C ATOM 0 H THR A 41 -28.210 4.270 0.704 1.00 0.00 H new ATOM 0 HA THR A 41 -27.901 7.206 0.182 1.00 0.00 H new ATOM 0 HB THR A 41 -28.241 6.762 -2.135 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.202 4.637 -2.698 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.820 4.813 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.072 5.697 -1.417 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.942 4.175 -1.112 1.00 0.00 H new ATOM 692 N LYS A 42 -30.401 7.549 -0.058 1.00 0.00 N ATOM 693 CA LYS A 42 -31.832 7.783 0.197 1.00 0.00 C ATOM 694 C LYS A 42 -32.676 7.200 -0.929 1.00 0.00 C ATOM 695 O LYS A 42 -33.884 7.120 -0.831 1.00 0.00 O ATOM 696 CB LYS A 42 -32.068 9.298 0.269 1.00 0.00 C ATOM 697 CG LYS A 42 -33.371 9.568 1.024 1.00 0.00 C ATOM 698 CD LYS A 42 -33.927 10.929 0.601 1.00 0.00 C ATOM 699 CE LYS A 42 -34.836 11.463 1.708 1.00 0.00 C ATOM 700 NZ LYS A 42 -34.026 11.904 2.879 1.00 0.00 N ATOM 0 H LYS A 42 -29.900 8.328 -0.484 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.117 7.302 1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.233 9.785 0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.122 9.718 -0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.097 8.783 0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.192 9.554 2.099 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.111 11.627 0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.485 10.834 -0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.426 12.298 1.331 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.539 10.689 2.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -34.561 12.608 3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.814 11.084 3.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -33.137 12.328 2.546 1.00 0.00 H new ATOM 714 N GLY A 43 -32.022 6.803 -1.987 1.00 0.00 N ATOM 715 CA GLY A 43 -32.774 6.221 -3.132 1.00 0.00 C ATOM 716 C GLY A 43 -33.323 4.847 -2.747 1.00 0.00 C ATOM 717 O GLY A 43 -34.501 4.580 -2.894 1.00 0.00 O ATOM 0 H GLY A 43 -31.010 6.856 -2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.592 6.883 -3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.121 6.131 -4.000 1.00 0.00 H new ATOM 721 N ASN A 44 -32.456 4.005 -2.260 1.00 0.00 N ATOM 722 CA ASN A 44 -32.899 2.655 -1.860 1.00 0.00 C ATOM 723 C ASN A 44 -33.836 2.730 -0.661 1.00 0.00 C ATOM 724 O ASN A 44 -34.567 1.801 -0.381 1.00 0.00 O ATOM 725 CB ASN A 44 -31.658 1.838 -1.471 1.00 0.00 C ATOM 726 CG ASN A 44 -30.965 1.332 -2.737 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.557 0.650 -3.551 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.715 1.641 -2.942 1.00 0.00 N ATOM 0 H ASN A 44 -31.464 4.199 -2.124 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.431 2.189 -2.690 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.972 2.453 -0.889 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.946 0.997 -0.840 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.239 1.311 -3.782 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.213 2.213 -2.263 1.00 0.00 H new ATOM 735 N LEU A 45 -33.797 3.840 0.027 1.00 0.00 N ATOM 736 CA LEU A 45 -34.678 3.997 1.211 1.00 0.00 C ATOM 737 C LEU A 45 -36.136 4.032 0.774 1.00 0.00 C ATOM 738 O LEU A 45 -36.944 3.248 1.229 1.00 0.00 O ATOM 739 CB LEU A 45 -34.307 5.332 1.906 1.00 0.00 C ATOM 740 CG LEU A 45 -35.141 5.561 3.201 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.610 5.925 2.853 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.095 4.302 4.094 1.00 0.00 C ATOM 0 H LEU A 45 -33.196 4.638 -0.181 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.544 3.160 1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.245 5.330 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.473 6.159 1.216 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.704 6.396 3.749 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.174 6.080 3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.627 6.838 2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.061 5.112 2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.682 4.474 4.996 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.509 3.454 3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.062 4.088 4.368 1.00 0.00 H new ATOM 754 N THR A 46 -36.447 4.945 -0.105 1.00 0.00 N ATOM 755 CA THR A 46 -37.846 5.046 -0.583 1.00 0.00 C ATOM 756 C THR A 46 -38.244 3.783 -1.333 1.00 0.00 C ATOM 757 O THR A 46 -39.387 3.372 -1.303 1.00 0.00 O ATOM 758 CB THR A 46 -37.948 6.236 -1.538 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.318 7.309 -0.868 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.409 6.686 -1.697 1.00 0.00 C ATOM 0 H THR A 46 -35.795 5.619 -0.508 1.00 0.00 H new ATOM 0 HA THR A 46 -38.509 5.175 0.273 1.00 0.00 H new ATOM 0 HB THR A 46 -37.522 5.970 -2.505 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.348 8.110 -1.432 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.456 7.534 -2.381 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.002 5.863 -2.097 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.807 6.981 -0.726 1.00 0.00 H new ATOM 768 N LYS A 47 -37.292 3.189 -1.999 1.00 0.00 N ATOM 769 CA LYS A 47 -37.597 1.951 -2.757 1.00 0.00 C ATOM 770 C LYS A 47 -38.080 0.847 -1.818 1.00 0.00 C ATOM 771 O LYS A 47 -38.931 0.057 -2.174 1.00 0.00 O ATOM 772 CB LYS A 47 -36.312 1.482 -3.456 1.00 0.00 C ATOM 773 CG LYS A 47 -36.639 0.292 -4.364 1.00 0.00 C ATOM 774 CD LYS A 47 -36.356 0.675 -5.818 1.00 0.00 C ATOM 775 CE LYS A 47 -36.626 -0.535 -6.718 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.359 -1.266 -7.000 1.00 0.00 N ATOM 0 H LYS A 47 -36.324 3.507 -2.049 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.383 2.160 -3.483 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.885 2.296 -4.042 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.565 1.196 -2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.039 -0.573 -4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.685 0.007 -4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.987 1.513 -6.115 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.321 1.001 -5.926 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -37.339 -1.203 -6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.080 -0.207 -7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.559 -2.083 -7.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -34.691 -0.630 -7.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.942 -1.596 -6.106 1.00 0.00 H new ATOM 790 N HIS A 48 -37.527 0.812 -0.634 1.00 0.00 N ATOM 791 CA HIS A 48 -37.951 -0.236 0.331 1.00 0.00 C ATOM 792 C HIS A 48 -39.245 0.163 1.030 1.00 0.00 C ATOM 793 O HIS A 48 -40.038 -0.679 1.400 1.00 0.00 O ATOM 794 CB HIS A 48 -36.845 -0.409 1.388 1.00 0.00 C ATOM 795 CG HIS A 48 -37.365 -1.304 2.516 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.608 -2.553 2.404 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.676 -0.989 3.836 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.032 -3.040 3.507 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.095 -2.112 4.433 1.00 0.00 N ATOM 0 H HIS A 48 -36.810 1.456 -0.300 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.119 -1.167 -0.210 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.958 -0.852 0.935 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.549 0.562 1.785 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.480 -3.091 1.547 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.594 -0.015 4.295 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.302 -4.075 3.657 1.00 0.00 H new ATOM 807 N MET A 49 -39.437 1.443 1.199 1.00 0.00 N ATOM 808 CA MET A 49 -40.675 1.911 1.872 1.00 0.00 C ATOM 809 C MET A 49 -41.850 1.908 0.899 1.00 0.00 C ATOM 810 O MET A 49 -42.986 1.737 1.295 1.00 0.00 O ATOM 811 CB MET A 49 -40.446 3.346 2.365 1.00 0.00 C ATOM 812 CG MET A 49 -39.399 3.334 3.479 1.00 0.00 C ATOM 813 SD MET A 49 -39.710 2.256 4.901 1.00 0.00 S ATOM 814 CE MET A 49 -40.199 3.551 6.070 1.00 0.00 C ATOM 0 H MET A 49 -38.794 2.177 0.902 1.00 0.00 H new ATOM 0 HA MET A 49 -40.905 1.244 2.703 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.111 3.977 1.542 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.380 3.771 2.732 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.443 3.046 3.040 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.287 4.354 3.847 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.439 3.100 7.033 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.378 4.257 6.195 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.074 4.076 5.687 1.00 0.00 H new ATOM 824 N LYS A 50 -41.551 2.097 -0.357 1.00 0.00 N ATOM 825 CA LYS A 50 -42.634 2.108 -1.372 1.00 0.00 C ATOM 826 C LYS A 50 -43.301 0.740 -1.461 1.00 0.00 C ATOM 827 O LYS A 50 -44.511 0.633 -1.441 1.00 0.00 O ATOM 828 CB LYS A 50 -42.012 2.447 -2.736 1.00 0.00 C ATOM 829 CG LYS A 50 -43.126 2.779 -3.734 1.00 0.00 C ATOM 830 CD LYS A 50 -43.463 4.269 -3.638 1.00 0.00 C ATOM 831 CE LYS A 50 -44.933 4.475 -4.012 1.00 0.00 C ATOM 832 NZ LYS A 50 -45.822 3.822 -3.011 1.00 0.00 N ATOM 0 H LYS A 50 -40.609 2.243 -0.720 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.385 2.846 -1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.332 3.293 -2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.422 1.605 -3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.809 2.531 -4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -44.011 2.180 -3.521 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.278 4.632 -2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.821 4.844 -4.306 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -45.155 5.541 -4.064 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -45.124 4.061 -5.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -46.719 4.345 -2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -46.012 2.842 -3.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -45.357 3.823 -2.081 1.00 0.00 H new ATOM 846 N SER A 51 -42.496 -0.281 -1.560 1.00 0.00 N ATOM 847 CA SER A 51 -43.063 -1.648 -1.652 1.00 0.00 C ATOM 848 C SER A 51 -44.175 -1.842 -0.628 1.00 0.00 C ATOM 849 O SER A 51 -44.257 -1.122 0.347 1.00 0.00 O ATOM 850 CB SER A 51 -41.943 -2.657 -1.358 1.00 0.00 C ATOM 851 OG SER A 51 -41.676 -2.486 0.026 1.00 0.00 O ATOM 0 H SER A 51 -41.478 -0.226 -1.581 1.00 0.00 H new ATOM 0 HA SER A 51 -43.475 -1.796 -2.650 1.00 0.00 H new ATOM 0 HB2 SER A 51 -42.257 -3.677 -1.580 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.058 -2.457 -1.962 1.00 0.00 H new ATOM 0 HG SER A 51 -41.044 -1.747 0.148 1.00 0.00 H new ATOM 857 N LYS A 52 -45.011 -2.813 -0.869 1.00 0.00 N ATOM 858 CA LYS A 52 -46.124 -3.068 0.081 1.00 0.00 C ATOM 859 C LYS A 52 -45.595 -3.665 1.380 1.00 0.00 C ATOM 860 O LYS A 52 -46.353 -4.145 2.199 1.00 0.00 O ATOM 861 CB LYS A 52 -47.092 -4.072 -0.568 1.00 0.00 C ATOM 862 CG LYS A 52 -48.241 -3.314 -1.245 1.00 0.00 C ATOM 863 CD LYS A 52 -47.685 -2.461 -2.391 1.00 0.00 C ATOM 864 CE LYS A 52 -48.832 -1.691 -3.044 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.508 -1.377 -4.465 1.00 0.00 N ATOM 0 H LYS A 52 -44.971 -3.435 -1.676 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.627 -2.128 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.563 -4.681 -1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.486 -4.752 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.980 -4.018 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.750 -2.680 -0.519 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -46.934 -1.767 -2.013 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.191 -3.096 -3.127 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -49.748 -2.280 -2.995 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -49.017 -0.768 -2.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -49.298 -0.854 -4.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.646 -0.796 -4.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.354 -2.262 -4.990 1.00 0.00 H new ATOM 879 N ALA A 53 -44.300 -3.623 1.541 1.00 0.00 N ATOM 880 CA ALA A 53 -43.694 -4.181 2.776 1.00 0.00 C ATOM 881 C ALA A 53 -44.498 -3.782 4.009 1.00 0.00 C ATOM 882 O ALA A 53 -45.403 -4.483 4.415 1.00 0.00 O ATOM 883 CB ALA A 53 -42.271 -3.619 2.911 1.00 0.00 C ATOM 0 H ALA A 53 -43.640 -3.227 0.871 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.684 -5.269 2.706 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.807 -4.017 3.813 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.681 -3.909 2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.314 -2.532 2.974 1.00 0.00 H new ATOM 889 N HIS A 54 -44.152 -2.663 4.586 1.00 0.00 N ATOM 890 CA HIS A 54 -44.883 -2.210 5.785 1.00 0.00 C ATOM 891 C HIS A 54 -44.813 -0.698 5.942 1.00 0.00 C ATOM 892 O HIS A 54 -43.880 -0.171 6.515 1.00 0.00 O ATOM 893 CB HIS A 54 -44.242 -2.862 7.008 1.00 0.00 C ATOM 894 CG HIS A 54 -42.759 -3.121 6.737 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.258 -4.270 6.495 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.676 -2.241 6.727 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.995 -4.195 6.342 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.578 -2.964 6.472 1.00 0.00 N ATOM 0 H HIS A 54 -43.397 -2.051 4.275 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.931 -2.493 5.685 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.355 -2.215 7.878 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.748 -3.799 7.240 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.797 -5.134 6.432 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.716 -1.175 6.894 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.354 -5.038 6.132 1.00 0.00 H new ATOM 906 N SER A 55 -45.806 -0.034 5.423 1.00 0.00 N ATOM 907 CA SER A 55 -45.837 1.448 5.521 1.00 0.00 C ATOM 908 C SER A 55 -47.252 1.931 5.820 1.00 0.00 C ATOM 909 O SER A 55 -47.665 2.976 5.358 1.00 0.00 O ATOM 910 CB SER A 55 -45.387 2.033 4.175 1.00 0.00 C ATOM 911 OG SER A 55 -45.583 3.431 4.322 1.00 0.00 O ATOM 0 H SER A 55 -46.597 -0.455 4.935 1.00 0.00 H new ATOM 0 HA SER A 55 -45.176 1.771 6.325 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.344 1.797 3.967 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.976 1.633 3.350 1.00 0.00 H new ATOM 0 HG SER A 55 -46.532 3.643 4.199 1.00 0.00 H new