USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 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 NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 41 THR OG1 : rot 180:sc= 0.0176 USER MOD Set 1.2: A 44 ASN : amide:sc= 0 X(o=0.018,f=-0.063) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -6.33! C(o=-9.6!,f=-10!) USER MOD Set 2.2: A 38 SER OG : rot 180:sc= -3.26! USER MOD Single : A 1 LYS N :NH3+ -116:sc= -2.31 (180deg=-6.23!) USER MOD Single : A 1 LYS NZ :NH3+ 153:sc= -0.217 (180deg=-1.04) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00326 USER MOD Single : A 16 MET CE :methyl -169:sc= 0 (180deg=-0.133) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= -0.912 (180deg=-1.07) USER MOD Single : A 19 LYS NZ :NH3+ 160:sc= -0.0428 (180deg=-0.385) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0487 USER MOD Single : A 25 THR OG1 : rot -100:sc= -0.0225 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.393 X(o=-0.39,f=-0.66) 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 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 154:sc= -0.271 (180deg=-1.53!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.38 USER MOD Single : A 52 LYS NZ :NH3+ -144:sc= -0.226 (180deg=-1.24!) USER MOD Single : A 55 SER OG : rot 180:sc= -0.0273 USER MOD Single : A 56 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.11) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.677 -8.803 -11.775 1.00 0.00 N ATOM 2 CA LYS A 1 -13.135 -9.097 -10.426 1.00 0.00 C ATOM 3 C LYS A 1 -13.745 -8.148 -9.402 1.00 0.00 C ATOM 4 O LYS A 1 -13.948 -8.508 -8.260 1.00 0.00 O ATOM 5 CB LYS A 1 -11.606 -8.901 -10.425 1.00 0.00 C ATOM 6 CG LYS A 1 -10.930 -10.073 -9.699 1.00 0.00 C ATOM 7 CD LYS A 1 -11.289 -10.020 -8.210 1.00 0.00 C ATOM 8 CE LYS A 1 -10.470 -11.071 -7.459 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.017 -10.910 -7.750 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.220 -9.622 -12.117 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.299 -7.971 -11.725 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.892 -8.610 -12.430 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.381 -10.127 -10.169 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.238 -8.835 -11.449 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.351 -7.962 -9.934 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.256 -11.020 -10.130 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.849 -10.020 -9.826 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.084 -9.027 -7.809 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.354 -10.206 -8.073 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.644 -10.978 -6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.796 -12.070 -7.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.460 -11.272 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.774 -11.443 -8.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.801 -9.903 -7.894 1.00 0.00 H new ATOM 25 N TYR A 2 -14.027 -6.949 -9.833 1.00 0.00 N ATOM 26 CA TYR A 2 -14.624 -5.961 -8.900 1.00 0.00 C ATOM 27 C TYR A 2 -16.145 -5.962 -9.006 1.00 0.00 C ATOM 28 O TYR A 2 -16.746 -4.942 -9.291 1.00 0.00 O ATOM 29 CB TYR A 2 -14.120 -4.571 -9.283 1.00 0.00 C ATOM 30 CG TYR A 2 -12.600 -4.510 -9.128 1.00 0.00 C ATOM 31 CD1 TYR A 2 -12.031 -4.310 -7.887 1.00 0.00 C ATOM 32 CD2 TYR A 2 -11.778 -4.636 -10.229 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.660 -4.235 -7.750 1.00 0.00 C ATOM 34 CE2 TYR A 2 -10.407 -4.562 -10.091 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.837 -4.361 -8.851 1.00 0.00 C ATOM 36 OH TYR A 2 -8.467 -4.286 -8.713 1.00 0.00 O ATOM 0 H TYR A 2 -13.870 -6.615 -10.784 1.00 0.00 H new ATOM 0 HA TYR A 2 -14.339 -6.223 -7.881 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -14.399 -4.344 -10.312 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -14.590 -3.817 -8.651 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -12.663 -4.211 -7.017 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -12.211 -4.794 -11.206 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -10.227 -4.076 -6.773 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.775 -4.662 -10.961 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.043 -4.397 -9.590 1.00 0.00 H new ATOM 46 N ILE A 3 -16.735 -7.107 -8.777 1.00 0.00 N ATOM 47 CA ILE A 3 -18.218 -7.211 -8.855 1.00 0.00 C ATOM 48 C ILE A 3 -18.781 -7.731 -7.541 1.00 0.00 C ATOM 49 O ILE A 3 -18.516 -8.853 -7.157 1.00 0.00 O ATOM 50 CB ILE A 3 -18.572 -8.200 -9.967 1.00 0.00 C ATOM 51 CG1 ILE A 3 -17.837 -7.822 -11.247 1.00 0.00 C ATOM 52 CG2 ILE A 3 -20.085 -8.122 -10.227 1.00 0.00 C ATOM 53 CD1 ILE A 3 -16.641 -8.758 -11.431 1.00 0.00 C ATOM 0 H ILE A 3 -16.251 -7.973 -8.540 1.00 0.00 H new ATOM 0 HA ILE A 3 -18.641 -6.227 -9.058 1.00 0.00 H new ATOM 0 HB ILE A 3 -18.284 -9.207 -9.666 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -18.508 -7.897 -12.102 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -17.500 -6.787 -11.196 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -20.355 -8.822 -11.018 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.625 -8.379 -9.316 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -20.350 -7.110 -10.532 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -16.110 -8.494 -12.345 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -15.968 -8.660 -10.579 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -16.992 -9.788 -11.500 1.00 0.00 H new ATOM 65 N CYS A 4 -19.550 -6.915 -6.863 1.00 0.00 N ATOM 66 CA CYS A 4 -20.116 -7.387 -5.577 1.00 0.00 C ATOM 67 C CYS A 4 -20.939 -8.647 -5.781 1.00 0.00 C ATOM 68 O CYS A 4 -21.974 -8.625 -6.415 1.00 0.00 O ATOM 69 CB CYS A 4 -21.022 -6.310 -4.972 1.00 0.00 C ATOM 70 SG CYS A 4 -21.961 -6.788 -3.502 1.00 0.00 S ATOM 0 H CYS A 4 -19.802 -5.966 -7.141 1.00 0.00 H new ATOM 0 HA CYS A 4 -19.284 -7.599 -4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -20.406 -5.447 -4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -21.727 -5.985 -5.738 1.00 0.00 H new ATOM 75 N GLU A 5 -20.462 -9.722 -5.235 1.00 0.00 N ATOM 76 CA GLU A 5 -21.190 -11.002 -5.376 1.00 0.00 C ATOM 77 C GLU A 5 -22.605 -10.906 -4.808 1.00 0.00 C ATOM 78 O GLU A 5 -23.458 -11.707 -5.133 1.00 0.00 O ATOM 79 CB GLU A 5 -20.421 -12.082 -4.601 1.00 0.00 C ATOM 80 CG GLU A 5 -19.241 -12.564 -5.449 1.00 0.00 C ATOM 81 CD GLU A 5 -19.767 -13.397 -6.621 1.00 0.00 C ATOM 82 OE1 GLU A 5 -20.968 -13.609 -6.637 1.00 0.00 O ATOM 83 OE2 GLU A 5 -18.939 -13.771 -7.434 1.00 0.00 O ATOM 0 H GLU A 5 -19.597 -9.769 -4.696 1.00 0.00 H new ATOM 0 HA GLU A 5 -21.263 -11.247 -6.436 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -20.063 -11.681 -3.653 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.081 -12.917 -4.366 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -18.673 -11.711 -5.820 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -18.561 -13.160 -4.841 1.00 0.00 H new ATOM 90 N GLU A 6 -22.833 -9.928 -3.969 1.00 0.00 N ATOM 91 CA GLU A 6 -24.180 -9.778 -3.381 1.00 0.00 C ATOM 92 C GLU A 6 -25.086 -8.939 -4.276 1.00 0.00 C ATOM 93 O GLU A 6 -26.036 -9.441 -4.843 1.00 0.00 O ATOM 94 CB GLU A 6 -24.042 -9.083 -2.018 1.00 0.00 C ATOM 95 CG GLU A 6 -25.292 -9.369 -1.184 1.00 0.00 C ATOM 96 CD GLU A 6 -25.203 -8.604 0.138 1.00 0.00 C ATOM 97 OE1 GLU A 6 -24.083 -8.292 0.508 1.00 0.00 O ATOM 98 OE2 GLU A 6 -26.259 -8.376 0.704 1.00 0.00 O ATOM 0 H GLU A 6 -22.145 -9.236 -3.673 1.00 0.00 H new ATOM 0 HA GLU A 6 -24.627 -10.766 -3.274 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -23.153 -9.443 -1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -23.918 -8.009 -2.154 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -26.185 -9.069 -1.732 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -25.379 -10.439 -0.993 1.00 0.00 H new ATOM 105 N CYS A 7 -24.779 -7.674 -4.390 1.00 0.00 N ATOM 106 CA CYS A 7 -25.624 -6.801 -5.247 1.00 0.00 C ATOM 107 C CYS A 7 -25.330 -7.047 -6.716 1.00 0.00 C ATOM 108 O CYS A 7 -26.228 -7.259 -7.508 1.00 0.00 O ATOM 109 CB CYS A 7 -25.301 -5.331 -4.947 1.00 0.00 C ATOM 110 SG CYS A 7 -25.182 -4.829 -3.233 1.00 0.00 S ATOM 0 H CYS A 7 -23.991 -7.215 -3.933 1.00 0.00 H new ATOM 0 HA CYS A 7 -26.670 -7.025 -5.037 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -24.354 -5.092 -5.431 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -26.066 -4.717 -5.422 1.00 0.00 H new ATOM 115 N GLY A 8 -24.066 -7.011 -7.048 1.00 0.00 N ATOM 116 CA GLY A 8 -23.659 -7.237 -8.461 1.00 0.00 C ATOM 117 C GLY A 8 -23.160 -5.925 -9.068 1.00 0.00 C ATOM 118 O GLY A 8 -23.042 -5.799 -10.270 1.00 0.00 O ATOM 0 H GLY A 8 -23.299 -6.834 -6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -22.875 -7.992 -8.508 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -24.503 -7.618 -9.036 1.00 0.00 H new ATOM 122 N ILE A 9 -22.875 -4.971 -8.215 1.00 0.00 N ATOM 123 CA ILE A 9 -22.385 -3.671 -8.720 1.00 0.00 C ATOM 124 C ILE A 9 -21.093 -3.850 -9.506 1.00 0.00 C ATOM 125 O ILE A 9 -20.179 -4.508 -9.051 1.00 0.00 O ATOM 126 CB ILE A 9 -22.123 -2.748 -7.525 1.00 0.00 C ATOM 127 CG1 ILE A 9 -22.027 -1.299 -8.009 1.00 0.00 C ATOM 128 CG2 ILE A 9 -20.786 -3.149 -6.864 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.947 -0.364 -6.800 1.00 0.00 C ATOM 0 H ILE A 9 -22.963 -5.044 -7.201 1.00 0.00 H new ATOM 0 HA ILE A 9 -23.137 -3.240 -9.381 1.00 0.00 H new ATOM 0 HB ILE A 9 -22.938 -2.839 -6.807 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.147 -1.172 -8.640 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -22.895 -1.049 -8.619 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -20.591 -2.497 -6.012 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -20.844 -4.183 -6.524 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -19.978 -3.050 -7.589 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.879 0.669 -7.142 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.840 -0.485 -6.187 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -21.065 -0.609 -6.208 1.00 0.00 H new ATOM 141 N ARG A 10 -21.044 -3.263 -10.673 1.00 0.00 N ATOM 142 CA ARG A 10 -19.819 -3.386 -11.510 1.00 0.00 C ATOM 143 C ARG A 10 -18.974 -2.119 -11.431 1.00 0.00 C ATOM 144 O ARG A 10 -19.408 -1.060 -11.837 1.00 0.00 O ATOM 145 CB ARG A 10 -20.252 -3.593 -12.966 1.00 0.00 C ATOM 146 CG ARG A 10 -19.033 -4.000 -13.796 1.00 0.00 C ATOM 147 CD ARG A 10 -19.172 -5.466 -14.209 1.00 0.00 C ATOM 148 NE ARG A 10 -20.256 -5.579 -15.226 1.00 0.00 N ATOM 149 CZ ARG A 10 -19.985 -5.340 -16.479 1.00 0.00 C ATOM 150 NH1 ARG A 10 -19.532 -6.310 -17.223 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.176 -4.135 -16.947 1.00 0.00 N ATOM 0 H ARG A 10 -21.796 -2.707 -11.079 1.00 0.00 H new ATOM 0 HA ARG A 10 -19.225 -4.225 -11.148 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -21.021 -4.363 -13.024 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -20.688 -2.676 -13.363 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -18.952 -3.367 -14.680 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -18.120 -3.858 -13.217 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.231 -5.833 -14.618 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -19.404 -6.082 -13.340 1.00 0.00 H new ATOM 0 HE ARG A 10 -21.201 -5.841 -14.944 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.395 -7.238 -16.823 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.315 -6.141 -18.205 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.531 -3.401 -16.335 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.970 -3.929 -17.924 1.00 0.00 H new HETATM 165 N ABA A 11 -17.780 -2.255 -10.904 1.00 0.00 N HETATM 166 CA ABA A 11 -16.885 -1.071 -10.787 1.00 0.00 C HETATM 167 C ABA A 11 -15.481 -1.407 -11.278 1.00 0.00 C HETATM 168 O ABA A 11 -14.723 -2.069 -10.601 1.00 0.00 O HETATM 169 CB ABA A 11 -16.806 -0.669 -9.315 1.00 0.00 C HETATM 170 CG ABA A 11 -18.223 -0.467 -8.766 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.785 -1.396 -8.860 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.724 0.319 -9.331 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.169 -0.180 -7.716 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.228 0.249 -9.208 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -16.289 -1.440 -8.743 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.286 -0.259 -11.394 1.00 0.00 H new HETATM 0 H ABA A 11 -17.418 -3.134 -11.274 1.00 0.00 H new ATOM 178 N LYS A 12 -15.162 -0.929 -12.446 1.00 0.00 N ATOM 179 CA LYS A 12 -13.822 -1.199 -13.013 1.00 0.00 C ATOM 180 C LYS A 12 -12.693 -0.612 -12.161 1.00 0.00 C ATOM 181 O LYS A 12 -11.560 -0.576 -12.597 1.00 0.00 O ATOM 182 CB LYS A 12 -13.755 -0.557 -14.406 1.00 0.00 C ATOM 183 CG LYS A 12 -14.834 -1.176 -15.299 1.00 0.00 C ATOM 184 CD LYS A 12 -14.754 -0.548 -16.694 1.00 0.00 C ATOM 185 CE LYS A 12 -13.800 -1.372 -17.563 1.00 0.00 C ATOM 186 NZ LYS A 12 -13.299 -0.556 -18.705 1.00 0.00 N ATOM 0 H LYS A 12 -15.776 -0.362 -13.031 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.685 -2.280 -13.048 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.903 0.520 -14.330 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.769 -0.714 -14.845 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.694 -2.255 -15.364 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.821 -1.008 -14.867 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.744 -0.516 -17.149 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.403 0.481 -16.623 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.961 -1.721 -16.962 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.313 -2.257 -17.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.653 -1.129 -19.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.102 -0.244 -19.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.791 0.276 -18.341 1.00 0.00 H new ATOM 200 N LYS A 13 -13.013 -0.157 -10.967 1.00 0.00 N ATOM 201 CA LYS A 13 -11.941 0.425 -10.104 1.00 0.00 C ATOM 202 C LYS A 13 -12.118 0.012 -8.620 1.00 0.00 C ATOM 203 O LYS A 13 -13.221 -0.245 -8.181 1.00 0.00 O ATOM 204 CB LYS A 13 -12.041 1.954 -10.203 1.00 0.00 C ATOM 205 CG LYS A 13 -11.371 2.415 -11.500 1.00 0.00 C ATOM 206 CD LYS A 13 -11.438 3.941 -11.589 1.00 0.00 C ATOM 207 CE LYS A 13 -10.171 4.538 -10.971 1.00 0.00 C ATOM 208 NZ LYS A 13 -10.315 6.014 -10.814 1.00 0.00 N ATOM 0 H LYS A 13 -13.950 -0.165 -10.564 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.973 0.058 -10.444 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.086 2.265 -10.188 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.558 2.419 -9.344 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.333 2.083 -11.525 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.869 1.967 -12.360 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.531 4.253 -12.629 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.320 4.309 -11.066 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.981 4.079 -10.001 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.311 4.315 -11.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.448 6.405 -10.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.474 6.448 -11.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.124 6.220 -10.193 1.00 0.00 H new ATOM 222 N PRO A 14 -11.009 -0.047 -7.864 1.00 0.00 N ATOM 223 CA PRO A 14 -11.065 -0.426 -6.442 1.00 0.00 C ATOM 224 C PRO A 14 -11.834 0.598 -5.611 1.00 0.00 C ATOM 225 O PRO A 14 -12.913 0.318 -5.135 1.00 0.00 O ATOM 226 CB PRO A 14 -9.594 -0.434 -5.977 1.00 0.00 C ATOM 227 CG PRO A 14 -8.742 0.160 -7.132 1.00 0.00 C ATOM 228 CD PRO A 14 -9.645 0.235 -8.368 1.00 0.00 C ATOM 0 HA PRO A 14 -11.571 -1.383 -6.318 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.475 0.156 -5.069 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.270 -1.448 -5.743 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.370 1.150 -6.866 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.871 -0.465 -7.329 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.593 1.218 -8.836 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.344 -0.493 -9.121 1.00 0.00 H new ATOM 236 N SER A 15 -11.246 1.767 -5.452 1.00 0.00 N ATOM 237 CA SER A 15 -11.908 2.846 -4.655 1.00 0.00 C ATOM 238 C SER A 15 -13.425 2.775 -4.771 1.00 0.00 C ATOM 239 O SER A 15 -14.133 2.958 -3.801 1.00 0.00 O ATOM 240 CB SER A 15 -11.436 4.202 -5.196 1.00 0.00 C ATOM 241 OG SER A 15 -11.493 4.053 -6.606 1.00 0.00 O ATOM 0 H SER A 15 -10.337 2.015 -5.842 1.00 0.00 H new ATOM 0 HA SER A 15 -11.640 2.720 -3.606 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.080 5.013 -4.855 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.425 4.435 -4.861 1.00 0.00 H new ATOM 0 HG SER A 15 -11.205 4.886 -7.035 1.00 0.00 H new ATOM 247 N MET A 16 -13.898 2.507 -5.955 1.00 0.00 N ATOM 248 CA MET A 16 -15.361 2.421 -6.141 1.00 0.00 C ATOM 249 C MET A 16 -15.893 1.136 -5.513 1.00 0.00 C ATOM 250 O MET A 16 -16.822 1.167 -4.731 1.00 0.00 O ATOM 251 CB MET A 16 -15.661 2.421 -7.641 1.00 0.00 C ATOM 252 CG MET A 16 -15.588 3.855 -8.168 1.00 0.00 C ATOM 253 SD MET A 16 -16.754 5.056 -7.477 1.00 0.00 S ATOM 254 CE MET A 16 -18.255 4.388 -8.239 1.00 0.00 C ATOM 0 H MET A 16 -13.337 2.346 -6.791 1.00 0.00 H new ATOM 0 HA MET A 16 -15.844 3.271 -5.660 1.00 0.00 H new ATOM 0 HB2 MET A 16 -14.945 1.790 -8.167 1.00 0.00 H new ATOM 0 HB3 MET A 16 -16.650 2.003 -7.826 1.00 0.00 H new ATOM 0 HG2 MET A 16 -14.578 4.227 -7.994 1.00 0.00 H new ATOM 0 HG3 MET A 16 -15.735 3.825 -9.248 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.076 5.093 -8.105 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.083 4.230 -9.304 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.511 3.439 -7.768 1.00 0.00 H new ATOM 264 N LEU A 17 -15.297 0.019 -5.865 1.00 0.00 N ATOM 265 CA LEU A 17 -15.769 -1.260 -5.283 1.00 0.00 C ATOM 266 C LEU A 17 -15.413 -1.279 -3.803 1.00 0.00 C ATOM 267 O LEU A 17 -16.271 -1.386 -2.955 1.00 0.00 O ATOM 268 CB LEU A 17 -15.046 -2.425 -5.984 1.00 0.00 C ATOM 269 CG LEU A 17 -15.825 -3.762 -5.792 1.00 0.00 C ATOM 270 CD1 LEU A 17 -16.018 -4.059 -4.297 1.00 0.00 C ATOM 271 CD2 LEU A 17 -17.202 -3.701 -6.491 1.00 0.00 C ATOM 0 H LEU A 17 -14.518 -0.053 -6.520 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.847 -1.359 -5.414 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.945 -2.208 -7.047 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -14.038 -2.526 -5.582 1.00 0.00 H new ATOM 0 HG LEU A 17 -15.238 -4.561 -6.244 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -16.563 -4.995 -4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -15.044 -4.143 -3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -16.583 -3.250 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -17.727 -4.645 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.790 -2.888 -6.066 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -17.061 -3.527 -7.558 1.00 0.00 H new ATOM 283 N LYS A 18 -14.137 -1.169 -3.529 1.00 0.00 N ATOM 284 CA LYS A 18 -13.676 -1.173 -2.117 1.00 0.00 C ATOM 285 C LYS A 18 -14.653 -0.406 -1.230 1.00 0.00 C ATOM 286 O LYS A 18 -15.048 -0.872 -0.181 1.00 0.00 O ATOM 287 CB LYS A 18 -12.304 -0.484 -2.064 1.00 0.00 C ATOM 288 CG LYS A 18 -12.054 0.051 -0.653 1.00 0.00 C ATOM 289 CD LYS A 18 -10.553 0.272 -0.460 1.00 0.00 C ATOM 290 CE LYS A 18 -9.952 -0.945 0.241 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.211 -2.183 -0.547 1.00 0.00 N ATOM 0 H LYS A 18 -13.398 -1.077 -4.226 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.614 -2.200 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.520 -1.189 -2.341 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.267 0.332 -2.785 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.594 0.986 -0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.429 -0.655 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.069 0.427 -1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.379 1.170 0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.878 -0.806 0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.380 -1.046 1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.657 -2.969 -0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.223 -2.417 -0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.934 -2.029 -1.537 1.00 0.00 H new ATOM 305 N LYS A 19 -15.028 0.760 -1.661 1.00 0.00 N ATOM 306 CA LYS A 19 -15.971 1.545 -0.852 1.00 0.00 C ATOM 307 C LYS A 19 -17.332 0.858 -0.830 1.00 0.00 C ATOM 308 O LYS A 19 -17.988 0.798 0.190 1.00 0.00 O ATOM 309 CB LYS A 19 -16.122 2.937 -1.488 1.00 0.00 C ATOM 310 CG LYS A 19 -16.874 3.855 -0.520 1.00 0.00 C ATOM 311 CD LYS A 19 -15.869 4.747 0.213 1.00 0.00 C ATOM 312 CE LYS A 19 -16.613 5.589 1.251 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.128 4.725 2.351 1.00 0.00 N ATOM 0 H LYS A 19 -14.722 1.195 -2.531 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.596 1.630 0.168 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.141 3.354 -1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.663 2.862 -2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.592 4.468 -1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.441 3.261 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.108 4.136 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.353 5.394 -0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.945 6.348 1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.441 6.115 0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.321 5.309 3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.005 4.259 2.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.417 4.004 2.588 1.00 0.00 H new ATOM 327 N HIS A 20 -17.715 0.319 -1.958 1.00 0.00 N ATOM 328 CA HIS A 20 -19.025 -0.368 -2.027 1.00 0.00 C ATOM 329 C HIS A 20 -19.068 -1.569 -1.091 1.00 0.00 C ATOM 330 O HIS A 20 -19.979 -1.704 -0.299 1.00 0.00 O ATOM 331 CB HIS A 20 -19.248 -0.867 -3.465 1.00 0.00 C ATOM 332 CG HIS A 20 -20.518 -1.693 -3.512 1.00 0.00 C ATOM 333 ND1 HIS A 20 -21.604 -1.358 -4.091 1.00 0.00 N ATOM 334 CD2 HIS A 20 -20.768 -2.921 -2.946 1.00 0.00 C ATOM 335 CE1 HIS A 20 -22.499 -2.258 -3.932 1.00 0.00 C ATOM 336 NE2 HIS A 20 -22.027 -3.253 -3.216 1.00 0.00 N ATOM 0 H HIS A 20 -17.178 0.328 -2.825 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.800 0.339 -1.729 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.324 -0.022 -4.149 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.398 -1.466 -3.791 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.740 -0.491 -4.610 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -20.064 -3.513 -2.380 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -23.502 -2.207 -4.330 1.00 0.00 H new ATOM 344 N ILE A 21 -18.083 -2.428 -1.194 1.00 0.00 N ATOM 345 CA ILE A 21 -18.082 -3.617 -0.306 1.00 0.00 C ATOM 346 C ILE A 21 -18.198 -3.194 1.151 1.00 0.00 C ATOM 347 O ILE A 21 -18.778 -3.896 1.959 1.00 0.00 O ATOM 348 CB ILE A 21 -16.788 -4.438 -0.527 1.00 0.00 C ATOM 349 CG1 ILE A 21 -17.067 -5.924 -0.274 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.708 -3.997 0.480 1.00 0.00 C ATOM 351 CD1 ILE A 21 -18.012 -6.478 -1.351 1.00 0.00 C ATOM 0 H ILE A 21 -17.298 -2.355 -1.842 1.00 0.00 H new ATOM 0 HA ILE A 21 -18.942 -4.239 -0.551 1.00 0.00 H new ATOM 0 HB ILE A 21 -16.451 -4.275 -1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -16.131 -6.483 -0.279 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -17.512 -6.055 0.712 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.801 -4.579 0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.490 -2.938 0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -16.068 -4.161 1.495 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -18.202 -7.534 -1.160 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -18.954 -5.929 -1.326 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -17.552 -6.364 -2.332 1.00 0.00 H new ATOM 363 N ARG A 22 -17.671 -2.040 1.465 1.00 0.00 N ATOM 364 CA ARG A 22 -17.755 -1.582 2.869 1.00 0.00 C ATOM 365 C ARG A 22 -19.177 -1.169 3.212 1.00 0.00 C ATOM 366 O ARG A 22 -19.643 -1.415 4.294 1.00 0.00 O ATOM 367 CB ARG A 22 -16.821 -0.378 3.051 1.00 0.00 C ATOM 368 CG ARG A 22 -15.377 -0.879 3.137 1.00 0.00 C ATOM 369 CD ARG A 22 -14.450 0.302 3.425 1.00 0.00 C ATOM 370 NE ARG A 22 -14.238 0.402 4.897 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.208 0.831 5.656 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.510 2.100 5.634 1.00 0.00 N ATOM 373 NH2 ARG A 22 -15.843 -0.022 6.412 1.00 0.00 N ATOM 0 H ARG A 22 -17.196 -1.410 0.819 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.460 -2.397 3.530 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.931 0.314 2.216 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.084 0.170 3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.286 -1.628 3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.091 -1.362 2.202 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.496 0.166 2.915 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.886 1.225 3.043 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.342 0.137 5.307 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.991 2.737 5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.265 2.455 6.220 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.578 -1.007 6.403 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.604 0.296 7.012 1.00 0.00 H new ATOM 387 N THR A 23 -19.852 -0.570 2.275 1.00 0.00 N ATOM 388 CA THR A 23 -21.245 -0.145 2.555 1.00 0.00 C ATOM 389 C THR A 23 -22.027 -1.274 3.207 1.00 0.00 C ATOM 390 O THR A 23 -22.994 -1.037 3.905 1.00 0.00 O ATOM 391 CB THR A 23 -21.923 0.235 1.236 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.942 0.937 0.497 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.037 1.265 1.478 1.00 0.00 C ATOM 0 H THR A 23 -19.504 -0.359 1.340 1.00 0.00 H new ATOM 0 HA THR A 23 -21.225 0.708 3.234 1.00 0.00 H new ATOM 0 HB THR A 23 -22.322 -0.657 0.754 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.316 1.209 -0.367 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.507 1.523 0.529 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.784 0.842 2.150 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.612 2.162 1.927 1.00 0.00 H new ATOM 401 N HIS A 24 -21.602 -2.488 2.972 1.00 0.00 N ATOM 402 CA HIS A 24 -22.327 -3.631 3.586 1.00 0.00 C ATOM 403 C HIS A 24 -21.935 -3.762 5.055 1.00 0.00 C ATOM 404 O HIS A 24 -22.146 -4.788 5.671 1.00 0.00 O ATOM 405 CB HIS A 24 -21.936 -4.928 2.853 1.00 0.00 C ATOM 406 CG HIS A 24 -22.640 -4.999 1.489 1.00 0.00 C ATOM 407 ND1 HIS A 24 -23.878 -5.284 1.298 1.00 0.00 N ATOM 408 CD2 HIS A 24 -22.113 -4.821 0.220 1.00 0.00 C ATOM 409 CE1 HIS A 24 -24.151 -5.300 0.041 1.00 0.00 C ATOM 410 NE2 HIS A 24 -23.089 -5.021 -0.663 1.00 0.00 N ATOM 0 H HIS A 24 -20.799 -2.732 2.392 1.00 0.00 H new ATOM 0 HA HIS A 24 -23.401 -3.460 3.507 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -20.855 -4.965 2.715 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -22.210 -5.793 3.457 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -24.552 -5.472 2.041 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -21.090 -4.565 -0.012 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -25.125 -5.515 -0.374 1.00 0.00 H new ATOM 418 N THR A 25 -21.365 -2.708 5.588 1.00 0.00 N ATOM 419 CA THR A 25 -20.945 -2.734 7.008 1.00 0.00 C ATOM 420 C THR A 25 -22.026 -2.144 7.901 1.00 0.00 C ATOM 421 O THR A 25 -23.044 -2.760 8.145 1.00 0.00 O ATOM 422 CB THR A 25 -19.684 -1.875 7.144 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.967 -0.682 6.451 1.00 0.00 O ATOM 424 CG2 THR A 25 -18.507 -2.500 6.386 1.00 0.00 C ATOM 0 H THR A 25 -21.176 -1.835 5.095 1.00 0.00 H new ATOM 0 HA THR A 25 -20.762 -3.765 7.310 1.00 0.00 H new ATOM 0 HB THR A 25 -19.433 -1.756 8.198 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.561 -0.717 5.560 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.625 -1.870 6.500 1.00 0.00 H new ATOM 0 HG22 THR A 25 -18.299 -3.491 6.790 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.759 -2.585 5.329 1.00 0.00 H new ATOM 432 N ASP A 26 -21.777 -0.955 8.372 1.00 0.00 N ATOM 433 CA ASP A 26 -22.767 -0.292 9.251 1.00 0.00 C ATOM 434 C ASP A 26 -22.777 1.200 8.976 1.00 0.00 C ATOM 435 O ASP A 26 -23.146 1.997 9.816 1.00 0.00 O ATOM 436 CB ASP A 26 -22.365 -0.528 10.716 1.00 0.00 C ATOM 437 CG ASP A 26 -22.657 -1.982 11.096 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.764 -2.786 10.882 1.00 0.00 O ATOM 439 OD2 ASP A 26 -23.754 -2.205 11.579 1.00 0.00 O ATOM 0 H ASP A 26 -20.931 -0.417 8.184 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.759 -0.702 9.060 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.306 -0.310 10.853 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.917 0.148 11.369 1.00 0.00 H new ATOM 444 N VAL A 27 -22.372 1.537 7.792 1.00 0.00 N ATOM 445 CA VAL A 27 -22.333 2.964 7.394 1.00 0.00 C ATOM 446 C VAL A 27 -23.577 3.339 6.583 1.00 0.00 C ATOM 447 O VAL A 27 -23.492 3.976 5.552 1.00 0.00 O ATOM 448 CB VAL A 27 -21.070 3.168 6.545 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.090 2.199 5.363 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.019 4.609 6.031 1.00 0.00 C ATOM 0 H VAL A 27 -22.063 0.880 7.076 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.316 3.600 8.279 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.188 2.976 7.156 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.194 2.343 4.759 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.118 1.174 5.733 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.973 2.388 4.752 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.121 4.749 5.429 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.900 4.809 5.421 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.000 5.296 6.877 1.00 0.00 H new ATOM 460 N ARG A 28 -24.706 2.926 7.082 1.00 0.00 N ATOM 461 CA ARG A 28 -25.996 3.218 6.402 1.00 0.00 C ATOM 462 C ARG A 28 -26.966 3.910 7.393 1.00 0.00 C ATOM 463 O ARG A 28 -27.751 3.251 8.041 1.00 0.00 O ATOM 464 CB ARG A 28 -26.605 1.871 5.988 1.00 0.00 C ATOM 465 CG ARG A 28 -25.850 1.325 4.775 1.00 0.00 C ATOM 466 CD ARG A 28 -25.873 -0.204 4.810 1.00 0.00 C ATOM 467 NE ARG A 28 -25.659 -0.722 3.428 1.00 0.00 N ATOM 468 CZ ARG A 28 -26.653 -0.725 2.583 1.00 0.00 C ATOM 469 NH1 ARG A 28 -27.717 -1.426 2.863 1.00 0.00 N ATOM 470 NH2 ARG A 28 -26.551 -0.025 1.485 1.00 0.00 N ATOM 0 H ARG A 28 -24.791 2.390 7.946 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.835 3.869 5.543 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.547 1.163 6.815 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.661 1.995 5.748 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.309 1.686 3.854 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.821 1.685 4.781 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -25.096 -0.578 5.477 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.827 -0.558 5.202 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.743 -1.071 3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.762 -1.960 3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -28.504 -1.440 2.214 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.704 0.512 1.300 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -27.318 -0.016 0.813 1.00 0.00 H new ATOM 484 N PRO A 29 -26.883 5.235 7.504 1.00 0.00 N ATOM 485 CA PRO A 29 -27.758 5.987 8.421 1.00 0.00 C ATOM 486 C PRO A 29 -29.247 5.892 8.060 1.00 0.00 C ATOM 487 O PRO A 29 -30.096 6.107 8.901 1.00 0.00 O ATOM 488 CB PRO A 29 -27.290 7.452 8.300 1.00 0.00 C ATOM 489 CG PRO A 29 -26.070 7.475 7.338 1.00 0.00 C ATOM 490 CD PRO A 29 -25.913 6.061 6.762 1.00 0.00 C ATOM 0 HA PRO A 29 -27.679 5.580 9.429 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.093 8.080 7.915 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.015 7.849 9.277 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.225 8.200 6.539 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.167 7.775 7.870 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.119 6.046 5.692 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.896 5.691 6.896 1.00 0.00 H new ATOM 498 N TYR A 30 -29.545 5.582 6.828 1.00 0.00 N ATOM 499 CA TYR A 30 -30.983 5.481 6.442 1.00 0.00 C ATOM 500 C TYR A 30 -31.577 4.145 6.892 1.00 0.00 C ATOM 501 O TYR A 30 -31.638 3.207 6.128 1.00 0.00 O ATOM 502 CB TYR A 30 -31.088 5.581 4.910 1.00 0.00 C ATOM 503 CG TYR A 30 -30.602 6.961 4.457 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.339 8.090 4.745 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.420 7.096 3.754 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.905 9.334 4.337 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.985 8.341 3.348 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.725 9.469 3.636 1.00 0.00 C ATOM 509 OH TYR A 30 -29.290 10.715 3.230 1.00 0.00 O ATOM 0 H TYR A 30 -28.871 5.397 6.085 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.535 6.288 6.924 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.489 4.800 4.441 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.119 5.424 4.594 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.264 8.000 5.295 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.832 6.221 3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.494 10.209 4.568 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.058 8.433 2.801 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.440 10.624 2.750 1.00 0.00 H new ATOM 519 N HIS A 31 -32.014 4.090 8.126 1.00 0.00 N ATOM 520 CA HIS A 31 -32.608 2.820 8.639 1.00 0.00 C ATOM 521 C HIS A 31 -34.130 2.810 8.489 1.00 0.00 C ATOM 522 O HIS A 31 -34.781 3.817 8.690 1.00 0.00 O ATOM 523 CB HIS A 31 -32.268 2.698 10.133 1.00 0.00 C ATOM 524 CG HIS A 31 -30.813 3.112 10.365 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.818 2.372 10.187 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.297 4.317 10.804 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.735 2.979 10.464 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.945 4.229 10.867 1.00 0.00 N ATOM 0 H HIS A 31 -31.985 4.861 8.793 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.200 1.990 8.063 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.934 3.330 10.720 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.423 1.673 10.469 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.879 5.191 11.057 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.756 2.530 10.381 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.267 4.936 11.150 1.00 0.00 H new ATOM 536 N CYS A 32 -34.673 1.666 8.138 1.00 0.00 N ATOM 537 CA CYS A 32 -36.149 1.579 7.975 1.00 0.00 C ATOM 538 C CYS A 32 -36.847 1.853 9.302 1.00 0.00 C ATOM 539 O CYS A 32 -36.284 1.639 10.357 1.00 0.00 O ATOM 540 CB CYS A 32 -36.516 0.151 7.514 1.00 0.00 C ATOM 541 SG CYS A 32 -38.237 -0.374 7.772 1.00 0.00 S ATOM 0 H CYS A 32 -34.160 0.802 7.961 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.469 2.318 7.241 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.291 0.069 6.451 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.864 -0.552 8.033 1.00 0.00 H new ATOM 546 N THR A 33 -38.062 2.323 9.230 1.00 0.00 N ATOM 547 CA THR A 33 -38.802 2.613 10.484 1.00 0.00 C ATOM 548 C THR A 33 -39.405 1.335 11.060 1.00 0.00 C ATOM 549 O THR A 33 -40.234 1.379 11.948 1.00 0.00 O ATOM 550 CB THR A 33 -39.930 3.600 10.164 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.354 4.556 9.295 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.325 4.402 11.411 1.00 0.00 C ATOM 0 H THR A 33 -38.568 2.516 8.365 1.00 0.00 H new ATOM 0 HA THR A 33 -38.115 3.035 11.218 1.00 0.00 H new ATOM 0 HB THR A 33 -40.791 3.061 9.768 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.029 5.222 9.048 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.127 5.096 11.159 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.667 3.720 12.189 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.462 4.961 11.772 1.00 0.00 H new ATOM 560 N TYR A 34 -38.973 0.216 10.539 1.00 0.00 N ATOM 561 CA TYR A 34 -39.500 -1.084 11.034 1.00 0.00 C ATOM 562 C TYR A 34 -38.383 -2.120 11.097 1.00 0.00 C ATOM 563 O TYR A 34 -38.032 -2.602 12.156 1.00 0.00 O ATOM 564 CB TYR A 34 -40.571 -1.596 10.054 1.00 0.00 C ATOM 565 CG TYR A 34 -41.705 -0.576 9.939 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.580 0.523 9.115 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.878 -0.754 10.641 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.615 1.429 8.995 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.911 0.152 10.520 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.787 1.250 9.696 1.00 0.00 C ATOM 571 OH TYR A 34 -44.818 2.160 9.582 1.00 0.00 O ATOM 0 H TYR A 34 -38.280 0.149 9.794 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.919 -0.936 12.029 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.126 -1.769 9.074 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.964 -2.552 10.399 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.666 0.676 8.560 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.989 -1.609 11.291 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.505 2.285 8.346 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.825 -0.000 11.076 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.568 1.876 10.145 1.00 0.00 H new ATOM 581 N CYS A 35 -37.847 -2.437 9.952 1.00 0.00 N ATOM 582 CA CYS A 35 -36.751 -3.437 9.897 1.00 0.00 C ATOM 583 C CYS A 35 -35.468 -2.889 10.490 1.00 0.00 C ATOM 584 O CYS A 35 -35.394 -1.742 10.882 1.00 0.00 O ATOM 585 CB CYS A 35 -36.463 -3.763 8.425 1.00 0.00 C ATOM 586 SG CYS A 35 -37.855 -4.171 7.368 1.00 0.00 S ATOM 0 H CYS A 35 -38.123 -2.045 9.052 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.066 -4.314 10.463 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.950 -2.907 7.987 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.766 -4.600 8.398 1.00 0.00 H new ATOM 591 N ASN A 36 -34.479 -3.737 10.540 1.00 0.00 N ATOM 592 CA ASN A 36 -33.175 -3.319 11.093 1.00 0.00 C ATOM 593 C ASN A 36 -32.213 -3.062 9.944 1.00 0.00 C ATOM 594 O ASN A 36 -31.038 -2.828 10.145 1.00 0.00 O ATOM 595 CB ASN A 36 -32.622 -4.459 11.961 1.00 0.00 C ATOM 596 CG ASN A 36 -31.372 -3.972 12.697 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.260 -4.307 12.342 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.510 -3.182 13.727 1.00 0.00 N ATOM 0 H ASN A 36 -34.525 -4.704 10.219 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.291 -2.414 11.690 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.376 -4.785 12.677 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.380 -5.321 11.339 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.686 -2.850 14.229 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.441 -2.897 14.030 1.00 0.00 H new ATOM 605 N PHE A 37 -32.748 -3.113 8.746 1.00 0.00 N ATOM 606 CA PHE A 37 -31.906 -2.879 7.552 1.00 0.00 C ATOM 607 C PHE A 37 -31.730 -1.396 7.305 1.00 0.00 C ATOM 608 O PHE A 37 -32.425 -0.581 7.881 1.00 0.00 O ATOM 609 CB PHE A 37 -32.605 -3.500 6.336 1.00 0.00 C ATOM 610 CG PHE A 37 -31.551 -3.893 5.302 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.801 -5.045 5.464 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.328 -3.098 4.194 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.845 -5.392 4.532 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.373 -3.447 3.263 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.632 -4.594 3.432 1.00 0.00 C ATOM 0 H PHE A 37 -33.731 -3.307 8.554 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.926 -3.328 7.713 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.180 -4.375 6.639 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.310 -2.790 5.904 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.965 -5.676 6.325 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.906 -2.196 4.056 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.263 -6.292 4.666 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.206 -2.819 2.400 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.884 -4.867 2.702 1.00 0.00 H new ATOM 625 N SER A 38 -30.806 -1.064 6.454 1.00 0.00 N ATOM 626 CA SER A 38 -30.581 0.362 6.168 1.00 0.00 C ATOM 627 C SER A 38 -29.909 0.545 4.819 1.00 0.00 C ATOM 628 O SER A 38 -29.462 -0.408 4.212 1.00 0.00 O ATOM 629 CB SER A 38 -29.674 0.930 7.261 1.00 0.00 C ATOM 630 OG SER A 38 -29.627 2.320 6.988 1.00 0.00 O ATOM 0 H SER A 38 -30.205 -1.717 5.951 1.00 0.00 H new ATOM 0 HA SER A 38 -31.540 0.880 6.146 1.00 0.00 H new ATOM 0 HB2 SER A 38 -30.077 0.733 8.255 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.680 0.484 7.225 1.00 0.00 H new ATOM 0 HG SER A 38 -29.064 2.766 7.655 1.00 0.00 H new ATOM 636 N PHE A 39 -29.856 1.773 4.374 1.00 0.00 N ATOM 637 CA PHE A 39 -29.224 2.060 3.071 1.00 0.00 C ATOM 638 C PHE A 39 -28.264 3.240 3.182 1.00 0.00 C ATOM 639 O PHE A 39 -28.319 4.005 4.123 1.00 0.00 O ATOM 640 CB PHE A 39 -30.351 2.389 2.095 1.00 0.00 C ATOM 641 CG PHE A 39 -31.486 1.389 2.338 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.364 1.572 3.393 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.614 0.258 1.549 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.347 0.640 3.656 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.600 -0.672 1.815 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.465 -0.479 2.869 1.00 0.00 C ATOM 0 H PHE A 39 -30.227 2.586 4.865 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.645 1.202 2.730 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.702 3.410 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.997 2.323 1.066 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.279 2.451 4.015 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.939 0.102 0.721 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.025 0.791 4.483 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.693 -1.552 1.195 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.235 -1.207 3.076 1.00 0.00 H new ATOM 656 N LYS A 40 -27.394 3.356 2.224 1.00 0.00 N ATOM 657 CA LYS A 40 -26.417 4.470 2.246 1.00 0.00 C ATOM 658 C LYS A 40 -26.989 5.723 1.590 1.00 0.00 C ATOM 659 O LYS A 40 -26.452 6.803 1.749 1.00 0.00 O ATOM 660 CB LYS A 40 -25.176 3.992 1.464 1.00 0.00 C ATOM 661 CG LYS A 40 -24.155 5.132 1.303 1.00 0.00 C ATOM 662 CD LYS A 40 -23.780 5.678 2.679 1.00 0.00 C ATOM 663 CE LYS A 40 -22.346 6.209 2.633 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.140 7.249 3.679 1.00 0.00 N ATOM 0 H LYS A 40 -27.318 2.726 1.426 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.169 4.730 3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.713 3.155 1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.478 3.628 0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.265 4.768 0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.575 5.927 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.467 6.474 2.968 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.867 4.894 3.431 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.644 5.389 2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.139 6.629 1.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.161 7.598 3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.797 8.039 3.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.317 6.837 4.617 1.00 0.00 H new ATOM 678 N THR A 41 -28.077 5.560 0.878 1.00 0.00 N ATOM 679 CA THR A 41 -28.697 6.736 0.203 1.00 0.00 C ATOM 680 C THR A 41 -30.194 6.810 0.469 1.00 0.00 C ATOM 681 O THR A 41 -30.822 5.826 0.804 1.00 0.00 O ATOM 682 CB THR A 41 -28.477 6.584 -1.301 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.430 5.626 -1.720 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.118 5.928 -1.589 1.00 0.00 C ATOM 0 H THR A 41 -28.557 4.671 0.737 1.00 0.00 H new ATOM 0 HA THR A 41 -28.238 7.646 0.590 1.00 0.00 H new ATOM 0 HB THR A 41 -28.542 7.558 -1.787 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.345 5.480 -2.685 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.982 5.830 -2.666 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.321 6.547 -1.178 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.085 4.941 -1.128 1.00 0.00 H new ATOM 692 N LYS A 42 -30.735 7.989 0.312 1.00 0.00 N ATOM 693 CA LYS A 42 -32.180 8.166 0.545 1.00 0.00 C ATOM 694 C LYS A 42 -32.984 7.553 -0.593 1.00 0.00 C ATOM 695 O LYS A 42 -34.174 7.337 -0.473 1.00 0.00 O ATOM 696 CB LYS A 42 -32.480 9.670 0.611 1.00 0.00 C ATOM 697 CG LYS A 42 -33.972 9.875 0.878 1.00 0.00 C ATOM 698 CD LYS A 42 -34.148 11.005 1.896 1.00 0.00 C ATOM 699 CE LYS A 42 -35.612 11.452 1.902 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.790 12.669 1.060 1.00 0.00 N ATOM 0 H LYS A 42 -30.231 8.831 0.032 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.457 7.672 1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.890 10.136 1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.197 10.151 -0.325 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.490 10.120 -0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.416 8.955 1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.855 10.665 2.889 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.500 11.844 1.642 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.245 10.648 1.528 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.931 11.660 2.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.789 12.959 1.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.200 13.440 1.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.505 12.459 0.082 1.00 0.00 H new ATOM 714 N GLY A 43 -32.319 7.285 -1.684 1.00 0.00 N ATOM 715 CA GLY A 43 -33.031 6.682 -2.844 1.00 0.00 C ATOM 716 C GLY A 43 -33.394 5.231 -2.534 1.00 0.00 C ATOM 717 O GLY A 43 -34.555 4.885 -2.427 1.00 0.00 O ATOM 0 H GLY A 43 -31.323 7.456 -1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.933 7.253 -3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.400 6.727 -3.732 1.00 0.00 H new ATOM 721 N ASN A 44 -32.390 4.409 -2.395 1.00 0.00 N ATOM 722 CA ASN A 44 -32.656 2.986 -2.093 1.00 0.00 C ATOM 723 C ASN A 44 -33.678 2.864 -0.968 1.00 0.00 C ATOM 724 O ASN A 44 -34.476 1.948 -0.947 1.00 0.00 O ATOM 725 CB ASN A 44 -31.340 2.335 -1.646 1.00 0.00 C ATOM 726 CG ASN A 44 -30.493 2.006 -2.877 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.921 1.298 -3.767 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.288 2.500 -2.967 1.00 0.00 N ATOM 0 H ASN A 44 -31.406 4.664 -2.478 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.051 2.493 -2.981 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.794 3.008 -0.985 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.545 1.427 -1.078 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.711 2.291 -3.782 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.924 3.095 -2.223 1.00 0.00 H new ATOM 735 N LEU A 45 -33.633 3.791 -0.051 1.00 0.00 N ATOM 736 CA LEU A 45 -34.594 3.745 1.077 1.00 0.00 C ATOM 737 C LEU A 45 -36.021 3.780 0.540 1.00 0.00 C ATOM 738 O LEU A 45 -36.853 2.981 0.920 1.00 0.00 O ATOM 739 CB LEU A 45 -34.339 4.987 1.970 1.00 0.00 C ATOM 740 CG LEU A 45 -35.387 5.091 3.116 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.750 5.608 2.582 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.568 3.715 3.788 1.00 0.00 C ATOM 0 H LEU A 45 -32.976 4.571 -0.037 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.462 2.829 1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.337 4.931 2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.375 5.889 1.359 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.019 5.806 3.852 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.463 5.671 3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.617 6.596 2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.129 4.921 1.825 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.303 3.795 4.589 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.914 2.992 3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.615 3.384 4.201 1.00 0.00 H new ATOM 754 N THR A 46 -36.273 4.709 -0.344 1.00 0.00 N ATOM 755 CA THR A 46 -37.634 4.817 -0.922 1.00 0.00 C ATOM 756 C THR A 46 -38.042 3.509 -1.583 1.00 0.00 C ATOM 757 O THR A 46 -39.186 3.107 -1.518 1.00 0.00 O ATOM 758 CB THR A 46 -37.619 5.920 -1.983 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.624 7.136 -1.262 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.935 5.936 -2.774 1.00 0.00 C ATOM 0 H THR A 46 -35.596 5.391 -0.686 1.00 0.00 H new ATOM 0 HA THR A 46 -38.344 5.045 -0.127 1.00 0.00 H new ATOM 0 HB THR A 46 -36.772 5.774 -2.653 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.613 7.889 -1.890 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.900 6.728 -3.522 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.073 4.975 -3.269 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.767 6.116 -2.093 1.00 0.00 H new ATOM 768 N LYS A 47 -37.095 2.866 -2.212 1.00 0.00 N ATOM 769 CA LYS A 47 -37.414 1.582 -2.884 1.00 0.00 C ATOM 770 C LYS A 47 -37.953 0.574 -1.875 1.00 0.00 C ATOM 771 O LYS A 47 -38.873 -0.165 -2.163 1.00 0.00 O ATOM 772 CB LYS A 47 -36.121 1.025 -3.509 1.00 0.00 C ATOM 773 CG LYS A 47 -36.448 -0.219 -4.350 1.00 0.00 C ATOM 774 CD LYS A 47 -37.357 0.170 -5.522 1.00 0.00 C ATOM 775 CE LYS A 47 -37.045 -0.729 -6.719 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.690 -2.103 -6.264 1.00 0.00 N ATOM 0 H LYS A 47 -36.125 3.173 -2.287 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.171 1.752 -3.650 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.650 1.785 -4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.407 0.769 -2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.528 -0.668 -4.725 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.939 -0.969 -3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -38.404 0.066 -5.236 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -37.202 1.216 -5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -37.908 -0.772 -7.383 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.221 -0.306 -7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -36.908 -2.785 -7.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.675 -2.144 -6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -37.239 -2.340 -5.413 1.00 0.00 H new ATOM 790 N HIS A 48 -37.367 0.563 -0.706 1.00 0.00 N ATOM 791 CA HIS A 48 -37.835 -0.391 0.332 1.00 0.00 C ATOM 792 C HIS A 48 -39.209 0.015 0.851 1.00 0.00 C ATOM 793 O HIS A 48 -39.986 -0.817 1.278 1.00 0.00 O ATOM 794 CB HIS A 48 -36.837 -0.371 1.500 1.00 0.00 C ATOM 795 CG HIS A 48 -37.369 -1.248 2.635 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.623 -2.495 2.538 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.672 -0.916 3.953 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.048 -2.967 3.648 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.099 -2.027 4.563 1.00 0.00 N ATOM 0 H HIS A 48 -36.593 1.168 -0.431 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.903 -1.388 -0.103 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.865 -0.735 1.169 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.692 0.650 1.852 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.503 -3.043 1.686 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.579 0.062 4.402 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.327 -3.998 3.810 1.00 0.00 H new ATOM 807 N MET A 49 -39.482 1.289 0.808 1.00 0.00 N ATOM 808 CA MET A 49 -40.798 1.770 1.294 1.00 0.00 C ATOM 809 C MET A 49 -41.832 1.721 0.176 1.00 0.00 C ATOM 810 O MET A 49 -43.021 1.688 0.426 1.00 0.00 O ATOM 811 CB MET A 49 -40.640 3.225 1.761 1.00 0.00 C ATOM 812 CG MET A 49 -40.015 3.237 3.158 1.00 0.00 C ATOM 813 SD MET A 49 -41.100 2.865 4.557 1.00 0.00 S ATOM 814 CE MET A 49 -39.971 1.755 5.433 1.00 0.00 C ATOM 0 H MET A 49 -38.853 2.012 0.459 1.00 0.00 H new ATOM 0 HA MET A 49 -41.134 1.132 2.112 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.011 3.778 1.063 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.610 3.722 1.779 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.195 2.519 3.167 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.578 4.222 3.323 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.447 1.399 6.347 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.729 0.905 4.795 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.056 2.291 5.685 1.00 0.00 H new ATOM 824 N LYS A 50 -41.360 1.716 -1.041 1.00 0.00 N ATOM 825 CA LYS A 50 -42.301 1.669 -2.187 1.00 0.00 C ATOM 826 C LYS A 50 -43.141 0.399 -2.137 1.00 0.00 C ATOM 827 O LYS A 50 -44.344 0.440 -2.293 1.00 0.00 O ATOM 828 CB LYS A 50 -41.481 1.671 -3.486 1.00 0.00 C ATOM 829 CG LYS A 50 -42.433 1.753 -4.681 1.00 0.00 C ATOM 830 CD LYS A 50 -41.615 1.960 -5.958 1.00 0.00 C ATOM 831 CE LYS A 50 -42.475 1.592 -7.170 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.887 2.160 -8.417 1.00 0.00 N ATOM 0 H LYS A 50 -40.370 1.742 -1.287 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.966 2.532 -2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.793 2.517 -3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.875 0.767 -3.549 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.023 0.839 -4.756 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.136 2.576 -4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.287 2.997 -6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -40.717 1.343 -5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.548 0.508 -7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.488 1.970 -7.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -42.482 1.902 -9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.840 3.196 -8.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -40.929 1.779 -8.554 1.00 0.00 H new ATOM 846 N SER A 51 -42.487 -0.710 -1.921 1.00 0.00 N ATOM 847 CA SER A 51 -43.228 -1.993 -1.856 1.00 0.00 C ATOM 848 C SER A 51 -44.257 -1.964 -0.732 1.00 0.00 C ATOM 849 O SER A 51 -44.185 -1.137 0.156 1.00 0.00 O ATOM 850 CB SER A 51 -42.221 -3.118 -1.580 1.00 0.00 C ATOM 851 OG SER A 51 -43.026 -4.278 -1.431 1.00 0.00 O ATOM 0 H SER A 51 -41.478 -0.779 -1.788 1.00 0.00 H new ATOM 0 HA SER A 51 -43.748 -2.156 -2.800 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.512 -3.228 -2.401 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.639 -2.919 -0.680 1.00 0.00 H new ATOM 0 HG SER A 51 -42.453 -5.053 -1.252 1.00 0.00 H new ATOM 857 N LYS A 52 -45.198 -2.866 -0.788 1.00 0.00 N ATOM 858 CA LYS A 52 -46.236 -2.901 0.272 1.00 0.00 C ATOM 859 C LYS A 52 -45.691 -3.534 1.548 1.00 0.00 C ATOM 860 O LYS A 52 -46.434 -4.076 2.342 1.00 0.00 O ATOM 861 CB LYS A 52 -47.418 -3.745 -0.237 1.00 0.00 C ATOM 862 CG LYS A 52 -48.730 -3.161 0.300 1.00 0.00 C ATOM 863 CD LYS A 52 -49.905 -3.946 -0.288 1.00 0.00 C ATOM 864 CE LYS A 52 -50.386 -3.245 -1.560 1.00 0.00 C ATOM 865 NZ LYS A 52 -50.875 -1.871 -1.247 1.00 0.00 N ATOM 0 H LYS A 52 -45.290 -3.574 -1.517 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.549 -1.882 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.430 -3.754 -1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.307 -4.779 0.089 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.748 -3.216 1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.810 -2.107 0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.600 -4.968 -0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -50.716 -4.009 0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -49.572 -3.192 -2.283 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.185 -3.825 -2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -51.688 -1.645 -1.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -51.165 -1.825 -0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -50.113 -1.184 -1.418 1.00 0.00 H new ATOM 879 N ALA A 53 -44.401 -3.454 1.722 1.00 0.00 N ATOM 880 CA ALA A 53 -43.793 -4.045 2.939 1.00 0.00 C ATOM 881 C ALA A 53 -44.587 -3.654 4.178 1.00 0.00 C ATOM 882 O ALA A 53 -45.529 -4.324 4.552 1.00 0.00 O ATOM 883 CB ALA A 53 -42.365 -3.501 3.079 1.00 0.00 C ATOM 0 H ALA A 53 -43.748 -3.008 1.077 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.792 -5.131 2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.900 -3.924 3.969 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.783 -3.777 2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.396 -2.415 3.168 1.00 0.00 H new ATOM 889 N HIS A 54 -44.191 -2.574 4.793 1.00 0.00 N ATOM 890 CA HIS A 54 -44.906 -2.123 6.004 1.00 0.00 C ATOM 891 C HIS A 54 -44.867 -0.608 6.140 1.00 0.00 C ATOM 892 O HIS A 54 -43.980 -0.059 6.764 1.00 0.00 O ATOM 893 CB HIS A 54 -44.231 -2.749 7.221 1.00 0.00 C ATOM 894 CG HIS A 54 -42.751 -3.003 6.923 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.251 -4.152 6.681 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.669 -2.122 6.893 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.990 -4.080 6.513 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.572 -2.846 6.630 1.00 0.00 N ATOM 0 H HIS A 54 -43.405 -1.991 4.505 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.949 -2.430 5.931 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.329 -2.088 8.082 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.725 -3.686 7.480 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.791 -5.016 6.629 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.708 -1.055 7.052 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.351 -4.925 6.302 1.00 0.00 H new ATOM 906 N SER A 55 -45.838 0.035 5.549 1.00 0.00 N ATOM 907 CA SER A 55 -45.900 1.518 5.620 1.00 0.00 C ATOM 908 C SER A 55 -47.324 1.970 5.912 1.00 0.00 C ATOM 909 O SER A 55 -47.612 3.150 5.950 1.00 0.00 O ATOM 910 CB SER A 55 -45.466 2.088 4.262 1.00 0.00 C ATOM 911 OG SER A 55 -44.443 1.206 3.826 1.00 0.00 O ATOM 0 H SER A 55 -46.591 -0.406 5.020 1.00 0.00 H new ATOM 0 HA SER A 55 -45.244 1.872 6.415 1.00 0.00 H new ATOM 0 HB2 SER A 55 -46.297 2.114 3.557 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.097 3.109 4.358 1.00 0.00 H new ATOM 0 HG SER A 55 -44.107 1.500 2.954 1.00 0.00 H new ATOM 917 N LYS A 56 -48.191 1.014 6.114 1.00 0.00 N ATOM 918 CA LYS A 56 -49.605 1.354 6.405 1.00 0.00 C ATOM 919 C LYS A 56 -50.225 0.315 7.333 1.00 0.00 C ATOM 920 O LYS A 56 -50.880 0.651 8.299 1.00 0.00 O ATOM 921 CB LYS A 56 -50.387 1.361 5.083 1.00 0.00 C ATOM 922 CG LYS A 56 -50.000 2.600 4.270 1.00 0.00 C ATOM 923 CD LYS A 56 -50.970 2.746 3.094 1.00 0.00 C ATOM 924 CE LYS A 56 -50.558 3.953 2.249 1.00 0.00 C ATOM 925 NZ LYS A 56 -50.851 5.221 2.974 1.00 0.00 N ATOM 0 H LYS A 56 -47.978 0.017 6.089 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.646 2.330 6.888 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -50.170 0.457 4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -51.459 1.363 5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.034 3.489 4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.977 2.507 3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -50.962 1.841 2.486 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -51.988 2.874 3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.494 3.897 2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -51.092 3.939 1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -50.759 6.024 2.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -51.820 5.190 3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -50.179 5.335 3.759 1.00 0.00 H new ATOM 939 N LYS A 57 -50.006 -0.931 7.017 1.00 0.00 N ATOM 940 CA LYS A 57 -50.570 -2.009 7.861 1.00 0.00 C ATOM 941 C LYS A 57 -50.149 -1.836 9.317 1.00 0.00 C ATOM 942 O LYS A 57 -51.035 -1.552 10.106 1.00 0.00 O ATOM 943 CB LYS A 57 -50.036 -3.354 7.349 1.00 0.00 C ATOM 944 CG LYS A 57 -50.953 -4.479 7.833 1.00 0.00 C ATOM 945 CD LYS A 57 -50.404 -5.822 7.347 1.00 0.00 C ATOM 946 CE LYS A 57 -49.448 -6.386 8.401 1.00 0.00 C ATOM 947 NZ LYS A 57 -48.828 -7.651 7.916 1.00 0.00 N ATOM 948 OXT LYS A 57 -48.965 -1.998 9.561 1.00 0.00 O ATOM 0 H LYS A 57 -49.462 -1.244 6.213 1.00 0.00 H new ATOM 0 HA LYS A 57 -51.658 -1.971 7.806 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -49.990 -3.349 6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.020 -3.516 7.710 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -51.015 -4.471 8.921 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -51.964 -4.328 7.455 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -51.222 -6.520 7.170 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -49.883 -5.694 6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -48.671 -5.655 8.625 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -49.988 -6.571 9.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -48.182 -8.022 8.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.573 -8.352 7.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -48.296 -7.464 7.042 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -22.971 -4.916 -2.643 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.685 -2.224 6.464 1.00 0.00 ZN