USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 489 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 26 CYS SG : rot -149:sc= 0.0968 USER MOD Set 1.2: A 28 ASN : amide:sc= -11.1! C(o=-19!,f=-20!) USER MOD Set 1.3: A 29 CYS SG : rot 180:sc= -1.01 USER MOD Set 1.4: A 59 CYS SG : rot 73:sc= -6.57! USER MOD Set 2.1: A 49 HIS : no HD1:sc= -1.18 K(o=-3,f=-6.2!) USER MOD Set 2.2: A 56 THR OG1 : rot -39:sc= -1.76! USER MOD Set 2.3: A 60 MET CE :methyl -132:sc= -0.0753 (180deg=0) USER MOD Set 3.1: A 13 GLN :FLIP amide:sc= -2.55! C(o=-12!,f=-5.3!) USER MOD Set 3.2: A 44 LYS NZ :NH3+ -155:sc= -2.72! (180deg=-0.421!) USER MOD Set 4.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 43:sc= 0.12 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.188 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 16 ASN : amide:sc= -3.6! C(o=-3.6!,f=-6.4!) USER MOD Single : A 17 LYS NZ :NH3+ -105:sc= -3.47! (180deg=-6.84!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -12.3! C(o=-24!,f=-12!) USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.129 (180deg=-0.725) USER MOD Single : A 34 SER OG : rot -9:sc= 0.965 USER MOD Single : A 38 LYS NZ :NH3+ 154:sc= -8.71! (180deg=-10.3!) USER MOD Single : A 39 GLN :FLIP amide:sc= -3.86! C(o=-8.7!,f=-3.9!) USER MOD Single : A 41 HIS : no HD1:sc= -19.2! C(o=-19!,f=-23!) USER MOD Single : A 45 LYS NZ :NH3+ -176:sc= -3.07! (180deg=-3.3!) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 50 ASN : amide:sc= -9.67! C(o=-9.7!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 51.499 -5.395 -11.984 1.00 2.20 N ATOM 29 CA SER A 3 52.081 -4.780 -10.764 1.00 2.14 C ATOM 30 C SER A 3 52.005 -3.261 -10.889 1.00 2.06 C ATOM 31 O SER A 3 52.122 -2.707 -11.964 1.00 2.37 O ATOM 32 CB SER A 3 53.542 -5.210 -10.621 1.00 2.93 C ATOM 33 OG SER A 3 53.609 -6.628 -10.558 1.00 3.02 O ATOM 0 HA SER A 3 51.524 -5.106 -9.885 1.00 2.14 H new ATOM 0 HB2 SER A 3 54.125 -4.844 -11.466 1.00 2.93 H new ATOM 0 HB3 SER A 3 53.975 -4.773 -9.721 1.00 2.93 H new ATOM 0 HG SER A 3 53.003 -7.014 -11.225 1.00 3.02 H new ATOM 39 N TYR A 4 51.807 -2.583 -9.797 1.00 1.78 N ATOM 40 CA TYR A 4 51.722 -1.097 -9.852 1.00 1.89 C ATOM 41 C TYR A 4 52.393 -0.499 -8.617 1.00 1.54 C ATOM 42 O TYR A 4 52.677 -1.187 -7.660 1.00 1.32 O ATOM 43 CB TYR A 4 50.256 -0.657 -9.908 1.00 2.08 C ATOM 44 CG TYR A 4 49.614 -0.815 -8.549 1.00 1.84 C ATOM 45 CD1 TYR A 4 49.058 -2.044 -8.176 1.00 1.60 C ATOM 46 CD2 TYR A 4 49.570 0.271 -7.665 1.00 2.21 C ATOM 47 CE1 TYR A 4 48.457 -2.188 -6.921 1.00 1.77 C ATOM 48 CE2 TYR A 4 48.970 0.126 -6.408 1.00 2.50 C ATOM 49 CZ TYR A 4 48.413 -1.104 -6.036 1.00 2.32 C ATOM 50 OH TYR A 4 47.820 -1.246 -4.797 1.00 2.85 O ATOM 0 H TYR A 4 51.700 -2.991 -8.868 1.00 1.78 H new ATOM 0 HA TYR A 4 52.232 -0.744 -10.748 1.00 1.89 H new ATOM 0 HB2 TYR A 4 50.192 0.382 -10.230 1.00 2.08 H new ATOM 0 HB3 TYR A 4 49.717 -1.253 -10.645 1.00 2.08 H new ATOM 0 HD1 TYR A 4 49.093 -2.881 -8.857 1.00 1.60 H new ATOM 0 HD2 TYR A 4 49.999 1.220 -7.953 1.00 2.21 H new ATOM 0 HE1 TYR A 4 48.027 -3.136 -6.635 1.00 1.77 H new ATOM 0 HE2 TYR A 4 48.937 0.962 -5.726 1.00 2.50 H new ATOM 0 HH TYR A 4 47.877 -0.398 -4.308 1.00 2.85 H new ATOM 60 N SER A 5 52.666 0.775 -8.638 1.00 1.61 N ATOM 61 CA SER A 5 53.329 1.412 -7.467 1.00 1.32 C ATOM 62 C SER A 5 52.540 2.627 -6.997 1.00 1.17 C ATOM 63 O SER A 5 51.826 3.257 -7.753 1.00 1.32 O ATOM 64 CB SER A 5 54.738 1.822 -7.869 1.00 1.57 C ATOM 65 OG SER A 5 54.676 2.717 -8.970 1.00 1.92 O ATOM 0 H SER A 5 52.459 1.403 -9.415 1.00 1.61 H new ATOM 0 HA SER A 5 53.370 0.701 -6.642 1.00 1.32 H new ATOM 0 HB2 SER A 5 55.243 2.298 -7.028 1.00 1.57 H new ATOM 0 HB3 SER A 5 55.322 0.941 -8.135 1.00 1.57 H new ATOM 0 HG SER A 5 55.584 2.982 -9.228 1.00 1.92 H new ATOM 71 N LEU A 6 52.657 2.944 -5.741 1.00 0.99 N ATOM 72 CA LEU A 6 51.912 4.102 -5.191 1.00 0.94 C ATOM 73 C LEU A 6 52.869 5.245 -4.817 1.00 0.98 C ATOM 74 O LEU A 6 53.690 5.119 -3.937 1.00 1.08 O ATOM 75 CB LEU A 6 51.197 3.575 -3.952 1.00 0.98 C ATOM 76 CG LEU A 6 50.359 4.642 -3.300 1.00 1.16 C ATOM 77 CD1 LEU A 6 49.179 5.011 -4.202 1.00 1.73 C ATOM 78 CD2 LEU A 6 49.842 4.078 -1.979 1.00 1.74 C ATOM 0 H LEU A 6 53.241 2.446 -5.069 1.00 0.99 H new ATOM 0 HA LEU A 6 51.213 4.510 -5.921 1.00 0.94 H new ATOM 0 HB2 LEU A 6 50.564 2.732 -4.228 1.00 0.98 H new ATOM 0 HB3 LEU A 6 51.932 3.202 -3.238 1.00 0.98 H new ATOM 0 HG LEU A 6 50.953 5.541 -3.131 1.00 1.16 H new ATOM 0 HD11 LEU A 6 48.580 5.784 -3.720 1.00 1.73 H new ATOM 0 HD12 LEU A 6 49.553 5.384 -5.156 1.00 1.73 H new ATOM 0 HD13 LEU A 6 48.563 4.129 -4.374 1.00 1.73 H new ATOM 0 HD21 LEU A 6 49.229 4.827 -1.478 1.00 1.74 H new ATOM 0 HD22 LEU A 6 49.242 3.189 -2.173 1.00 1.74 H new ATOM 0 HD23 LEU A 6 50.686 3.814 -1.341 1.00 1.74 H new ATOM 90 N TYR A 7 52.732 6.375 -5.456 1.00 1.12 N ATOM 91 CA TYR A 7 53.584 7.544 -5.122 1.00 1.30 C ATOM 92 C TYR A 7 53.220 8.047 -3.729 1.00 1.41 C ATOM 93 O TYR A 7 54.059 8.476 -2.961 1.00 1.76 O ATOM 94 CB TYR A 7 53.349 8.674 -6.109 1.00 1.43 C ATOM 95 CG TYR A 7 54.338 9.769 -5.805 1.00 2.38 C ATOM 96 CD1 TYR A 7 54.059 10.710 -4.806 1.00 3.10 C ATOM 97 CD2 TYR A 7 55.556 9.815 -6.491 1.00 2.91 C ATOM 98 CE1 TYR A 7 54.996 11.705 -4.503 1.00 4.10 C ATOM 99 CE2 TYR A 7 56.492 10.808 -6.187 1.00 3.92 C ATOM 100 CZ TYR A 7 56.213 11.755 -5.195 1.00 4.45 C ATOM 101 OH TYR A 7 57.137 12.735 -4.897 1.00 5.51 O ATOM 0 H TYR A 7 52.057 6.536 -6.204 1.00 1.12 H new ATOM 0 HA TYR A 7 54.628 7.235 -5.164 1.00 1.30 H new ATOM 0 HB2 TYR A 7 53.475 8.319 -7.132 1.00 1.43 H new ATOM 0 HB3 TYR A 7 52.329 9.048 -6.025 1.00 1.43 H new ATOM 0 HD1 TYR A 7 53.122 10.668 -4.270 1.00 3.10 H new ATOM 0 HD2 TYR A 7 55.773 9.084 -7.255 1.00 2.91 H new ATOM 0 HE1 TYR A 7 54.781 12.434 -3.736 1.00 4.10 H new ATOM 0 HE2 TYR A 7 57.432 10.844 -6.718 1.00 3.92 H new ATOM 0 HH TYR A 7 57.926 12.625 -5.468 1.00 5.51 H new ATOM 111 N GLY A 8 51.946 8.034 -3.426 1.00 1.34 N ATOM 112 CA GLY A 8 51.474 8.551 -2.114 1.00 1.60 C ATOM 113 C GLY A 8 50.941 9.984 -2.267 1.00 1.56 C ATOM 114 O GLY A 8 50.625 10.631 -1.296 1.00 1.60 O ATOM 0 H GLY A 8 51.210 7.684 -4.039 1.00 1.34 H new ATOM 0 HA2 GLY A 8 50.690 7.904 -1.721 1.00 1.60 H new ATOM 0 HA3 GLY A 8 52.292 8.535 -1.393 1.00 1.60 H new ATOM 118 N THR A 9 50.827 10.489 -3.471 1.00 1.92 N ATOM 119 CA THR A 9 50.322 11.891 -3.638 1.00 2.21 C ATOM 120 C THR A 9 48.909 12.051 -3.059 1.00 1.83 C ATOM 121 O THR A 9 48.577 13.093 -2.529 1.00 1.99 O ATOM 122 CB THR A 9 50.277 12.269 -5.123 1.00 2.96 C ATOM 123 OG1 THR A 9 49.385 11.401 -5.806 1.00 3.33 O ATOM 124 CG2 THR A 9 51.670 12.178 -5.743 1.00 3.88 C ATOM 0 H THR A 9 51.058 10.000 -4.336 1.00 1.92 H new ATOM 0 HA THR A 9 51.008 12.545 -3.100 1.00 2.21 H new ATOM 0 HB THR A 9 49.926 13.297 -5.215 1.00 2.96 H new ATOM 0 HG1 THR A 9 49.355 11.644 -6.755 1.00 3.33 H new ATOM 0 HG21 THR A 9 51.618 12.450 -6.797 1.00 3.88 H new ATOM 0 HG22 THR A 9 52.344 12.861 -5.225 1.00 3.88 H new ATOM 0 HG23 THR A 9 52.044 11.158 -5.650 1.00 3.88 H new ATOM 132 N THR A 10 48.063 11.058 -3.146 1.00 1.84 N ATOM 133 CA THR A 10 46.690 11.237 -2.582 1.00 1.81 C ATOM 134 C THR A 10 45.952 9.896 -2.477 1.00 1.49 C ATOM 135 O THR A 10 45.216 9.658 -1.540 1.00 2.12 O ATOM 136 CB THR A 10 45.891 12.178 -3.488 1.00 2.52 C ATOM 137 OG1 THR A 10 44.529 12.173 -3.086 1.00 3.25 O ATOM 138 CG2 THR A 10 45.998 11.712 -4.941 1.00 2.83 C ATOM 0 H THR A 10 48.255 10.151 -3.572 1.00 1.84 H new ATOM 0 HA THR A 10 46.784 11.658 -1.581 1.00 1.81 H new ATOM 0 HB THR A 10 46.293 13.188 -3.406 1.00 2.52 H new ATOM 0 HG1 THR A 10 44.015 12.776 -3.663 1.00 3.25 H new ATOM 0 HG21 THR A 10 45.428 12.385 -5.582 1.00 2.83 H new ATOM 0 HG22 THR A 10 47.044 11.717 -5.249 1.00 2.83 H new ATOM 0 HG23 THR A 10 45.599 10.702 -5.029 1.00 2.83 H new ATOM 146 N LEU A 11 46.125 9.030 -3.433 1.00 1.04 N ATOM 147 CA LEU A 11 45.412 7.716 -3.392 1.00 1.34 C ATOM 148 C LEU A 11 45.774 6.962 -2.115 1.00 1.22 C ATOM 149 O LEU A 11 44.957 6.294 -1.513 1.00 1.32 O ATOM 150 CB LEU A 11 45.874 6.888 -4.583 1.00 1.96 C ATOM 151 CG LEU A 11 45.584 7.645 -5.879 1.00 2.55 C ATOM 152 CD1 LEU A 11 45.942 6.764 -7.077 1.00 3.16 C ATOM 153 CD2 LEU A 11 44.098 8.003 -5.937 1.00 3.40 C ATOM 0 H LEU A 11 46.728 9.171 -4.243 1.00 1.04 H new ATOM 0 HA LEU A 11 44.335 7.884 -3.420 1.00 1.34 H new ATOM 0 HB2 LEU A 11 46.941 6.681 -4.502 1.00 1.96 H new ATOM 0 HB3 LEU A 11 45.362 5.926 -4.590 1.00 1.96 H new ATOM 0 HG LEU A 11 46.181 8.557 -5.908 1.00 2.55 H new ATOM 0 HD11 LEU A 11 45.735 7.304 -8.001 1.00 3.16 H new ATOM 0 HD12 LEU A 11 47.001 6.507 -7.036 1.00 3.16 H new ATOM 0 HD13 LEU A 11 45.346 5.852 -7.049 1.00 3.16 H new ATOM 0 HD21 LEU A 11 43.890 8.543 -6.861 1.00 3.40 H new ATOM 0 HD22 LEU A 11 43.503 7.091 -5.908 1.00 3.40 H new ATOM 0 HD23 LEU A 11 43.841 8.631 -5.084 1.00 3.40 H new ATOM 165 N GLU A 12 46.999 7.066 -1.714 1.00 1.29 N ATOM 166 CA GLU A 12 47.468 6.366 -0.490 1.00 1.43 C ATOM 167 C GLU A 12 46.693 6.826 0.735 1.00 1.25 C ATOM 168 O GLU A 12 46.559 6.096 1.698 1.00 1.35 O ATOM 169 CB GLU A 12 48.954 6.649 -0.310 1.00 1.83 C ATOM 170 CG GLU A 12 49.514 5.853 0.869 1.00 2.39 C ATOM 171 CD GLU A 12 50.987 6.227 1.057 1.00 2.95 C ATOM 172 OE1 GLU A 12 51.452 7.097 0.337 1.00 3.44 O ATOM 173 OE2 GLU A 12 51.628 5.642 1.913 1.00 3.41 O ATOM 0 H GLU A 12 47.714 7.617 -2.190 1.00 1.29 H new ATOM 0 HA GLU A 12 47.300 5.295 -0.602 1.00 1.43 H new ATOM 0 HB2 GLU A 12 49.493 6.388 -1.221 1.00 1.83 H new ATOM 0 HB3 GLU A 12 49.109 7.715 -0.143 1.00 1.83 H new ATOM 0 HG2 GLU A 12 48.950 6.072 1.775 1.00 2.39 H new ATOM 0 HG3 GLU A 12 49.416 4.783 0.684 1.00 2.39 H new ATOM 180 N GLN A 13 46.219 8.036 0.749 1.00 1.20 N ATOM 181 CA GLN A 13 45.516 8.497 1.965 1.00 1.39 C ATOM 182 C GLN A 13 44.381 7.516 2.244 1.00 1.34 C ATOM 183 O GLN A 13 44.133 7.142 3.373 1.00 1.55 O ATOM 184 CB GLN A 13 44.934 9.891 1.729 1.00 1.50 C ATOM 185 CG GLN A 13 46.050 10.805 1.234 1.00 2.12 C ATOM 186 CD GLN A 13 47.298 10.605 2.085 1.00 2.73 C ATOM 187 OE1 GLN A 13 48.409 10.273 1.482 1.00 3.27 O flip ATOM 188 NE2 GLN A 13 47.261 10.718 3.294 1.00 3.09 N flip ATOM 0 H GLN A 13 46.287 8.711 -0.013 1.00 1.20 H new ATOM 0 HA GLN A 13 46.205 8.543 2.808 1.00 1.39 H new ATOM 0 HB2 GLN A 13 44.129 9.846 0.996 1.00 1.50 H new ATOM 0 HB3 GLN A 13 44.504 10.283 2.651 1.00 1.50 H new ATOM 0 HG2 GLN A 13 46.273 10.589 0.189 1.00 2.12 H new ATOM 0 HG3 GLN A 13 45.729 11.845 1.283 1.00 2.12 H new ATOM 0 HE21 GLN A 13 46.389 10.978 3.756 1.00 3.09 H new ATOM 0 HE22 GLN A 13 48.102 10.553 3.848 1.00 3.09 H new ATOM 197 N GLN A 14 43.717 7.055 1.217 1.00 1.19 N ATOM 198 CA GLN A 14 42.639 6.056 1.432 1.00 1.32 C ATOM 199 C GLN A 14 43.265 4.793 2.026 1.00 1.27 C ATOM 200 O GLN A 14 42.699 4.144 2.879 1.00 1.40 O ATOM 201 CB GLN A 14 41.976 5.719 0.096 1.00 1.43 C ATOM 202 CG GLN A 14 41.279 6.964 -0.450 1.00 2.00 C ATOM 203 CD GLN A 14 40.652 6.644 -1.808 1.00 2.08 C ATOM 204 OE1 GLN A 14 40.986 5.651 -2.423 1.00 2.47 O ATOM 205 NE2 GLN A 14 39.752 7.447 -2.303 1.00 2.41 N ATOM 0 H GLN A 14 43.875 7.327 0.247 1.00 1.19 H new ATOM 0 HA GLN A 14 41.885 6.457 2.109 1.00 1.32 H new ATOM 0 HB2 GLN A 14 42.723 5.365 -0.615 1.00 1.43 H new ATOM 0 HB3 GLN A 14 41.255 4.913 0.228 1.00 1.43 H new ATOM 0 HG2 GLN A 14 40.511 7.299 0.247 1.00 2.00 H new ATOM 0 HG3 GLN A 14 41.995 7.780 -0.551 1.00 2.00 H new ATOM 0 HE21 GLN A 14 39.472 8.280 -1.786 1.00 2.41 H new ATOM 0 HE22 GLN A 14 39.328 7.242 -3.207 1.00 2.41 H new ATOM 214 N TYR A 15 44.442 4.451 1.572 1.00 1.24 N ATOM 215 CA TYR A 15 45.135 3.243 2.096 1.00 1.27 C ATOM 216 C TYR A 15 45.549 3.458 3.551 1.00 1.26 C ATOM 217 O TYR A 15 45.754 2.516 4.286 1.00 1.31 O ATOM 218 CB TYR A 15 46.379 2.921 1.258 1.00 1.44 C ATOM 219 CG TYR A 15 45.999 2.479 -0.145 1.00 1.67 C ATOM 220 CD1 TYR A 15 44.674 2.580 -0.607 1.00 2.06 C ATOM 221 CD2 TYR A 15 46.987 1.944 -0.983 1.00 1.90 C ATOM 222 CE1 TYR A 15 44.350 2.154 -1.901 1.00 2.42 C ATOM 223 CE2 TYR A 15 46.658 1.518 -2.276 1.00 2.17 C ATOM 224 CZ TYR A 15 45.341 1.624 -2.734 1.00 2.33 C ATOM 225 OH TYR A 15 45.018 1.203 -4.008 1.00 2.73 O ATOM 0 H TYR A 15 44.955 4.963 0.854 1.00 1.24 H new ATOM 0 HA TYR A 15 44.440 2.405 2.035 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.021 3.800 1.203 1.00 1.44 H new ATOM 0 HB3 TYR A 15 46.955 2.135 1.746 1.00 1.44 H new ATOM 0 HD1 TYR A 15 43.907 2.986 0.036 1.00 2.06 H new ATOM 0 HD2 TYR A 15 48.004 1.860 -0.631 1.00 1.90 H new ATOM 0 HE1 TYR A 15 43.333 2.235 -2.256 1.00 2.42 H new ATOM 0 HE2 TYR A 15 47.422 1.107 -2.920 1.00 2.17 H new ATOM 0 HH TYR A 15 45.822 0.863 -4.454 1.00 2.73 H new ATOM 235 N ASN A 16 45.712 4.683 3.967 1.00 1.33 N ATOM 236 CA ASN A 16 46.169 4.939 5.366 1.00 1.57 C ATOM 237 C ASN A 16 45.292 4.201 6.392 1.00 1.70 C ATOM 238 O ASN A 16 45.793 3.675 7.366 1.00 1.98 O ATOM 239 CB ASN A 16 46.105 6.444 5.640 1.00 1.71 C ATOM 240 CG ASN A 16 46.834 6.762 6.946 1.00 2.09 C ATOM 241 OD1 ASN A 16 47.992 6.433 7.105 1.00 2.49 O ATOM 242 ND2 ASN A 16 46.204 7.402 7.892 1.00 2.39 N ATOM 0 H ASN A 16 45.550 5.517 3.403 1.00 1.33 H new ATOM 0 HA ASN A 16 47.190 4.570 5.467 1.00 1.57 H new ATOM 0 HB2 ASN A 16 46.560 6.993 4.816 1.00 1.71 H new ATOM 0 HB3 ASN A 16 45.066 6.768 5.704 1.00 1.71 H new ATOM 0 HD21 ASN A 16 46.684 7.625 8.764 1.00 2.39 H new ATOM 0 HD22 ASN A 16 45.231 7.679 7.760 1.00 2.39 H new ATOM 249 N LYS A 17 44.000 4.144 6.203 1.00 1.65 N ATOM 250 CA LYS A 17 43.153 3.422 7.208 1.00 1.91 C ATOM 251 C LYS A 17 43.481 1.918 7.215 1.00 1.91 C ATOM 252 O LYS A 17 43.837 1.358 8.233 1.00 2.07 O ATOM 253 CB LYS A 17 41.642 3.610 6.938 1.00 2.06 C ATOM 254 CG LYS A 17 41.390 4.486 5.697 1.00 2.31 C ATOM 255 CD LYS A 17 40.033 4.148 5.046 1.00 2.88 C ATOM 256 CE LYS A 17 38.985 3.790 6.104 1.00 3.41 C ATOM 257 NZ LYS A 17 39.125 4.690 7.282 1.00 4.14 N ATOM 0 H LYS A 17 43.499 4.555 5.415 1.00 1.65 H new ATOM 0 HA LYS A 17 43.384 3.855 8.181 1.00 1.91 H new ATOM 0 HB2 LYS A 17 41.174 2.636 6.797 1.00 2.06 H new ATOM 0 HB3 LYS A 17 41.171 4.067 7.808 1.00 2.06 H new ATOM 0 HG2 LYS A 17 41.409 5.538 5.981 1.00 2.31 H new ATOM 0 HG3 LYS A 17 42.191 4.337 4.973 1.00 2.31 H new ATOM 0 HD2 LYS A 17 39.686 4.999 4.460 1.00 2.88 H new ATOM 0 HD3 LYS A 17 40.156 3.314 4.355 1.00 2.88 H new ATOM 0 HE2 LYS A 17 37.984 3.882 5.682 1.00 3.41 H new ATOM 0 HE3 LYS A 17 39.107 2.752 6.412 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 39.571 4.170 8.065 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 39.716 5.506 7.027 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 38.185 5.022 7.578 1.00 4.14 H new ATOM 271 N PRO A 18 43.327 1.268 6.088 1.00 1.84 N ATOM 272 CA PRO A 18 43.564 -0.202 5.934 1.00 1.88 C ATOM 273 C PRO A 18 45.036 -0.639 5.914 1.00 1.58 C ATOM 274 O PRO A 18 45.314 -1.798 5.691 1.00 1.56 O ATOM 275 CB PRO A 18 42.917 -0.525 4.586 1.00 2.12 C ATOM 276 CG PRO A 18 43.048 0.727 3.806 1.00 2.10 C ATOM 277 CD PRO A 18 42.899 1.863 4.811 1.00 1.89 C ATOM 0 HA PRO A 18 43.154 -0.731 6.794 1.00 1.88 H new ATOM 0 HB2 PRO A 18 43.421 -1.356 4.092 1.00 2.12 H new ATOM 0 HB3 PRO A 18 41.872 -0.812 4.705 1.00 2.12 H new ATOM 0 HG2 PRO A 18 44.014 0.775 3.303 1.00 2.10 H new ATOM 0 HG3 PRO A 18 42.283 0.787 3.032 1.00 2.10 H new ATOM 0 HD2 PRO A 18 43.519 2.718 4.542 1.00 1.89 H new ATOM 0 HD3 PRO A 18 41.870 2.219 4.862 1.00 1.89 H new ATOM 285 N LEU A 19 46.001 0.225 6.098 1.00 1.43 N ATOM 286 CA LEU A 19 47.393 -0.301 5.998 1.00 1.25 C ATOM 287 C LEU A 19 47.524 -1.535 6.880 1.00 1.32 C ATOM 288 O LEU A 19 48.071 -2.533 6.453 1.00 1.27 O ATOM 289 CB LEU A 19 48.432 0.746 6.410 1.00 1.40 C ATOM 290 CG LEU A 19 48.327 1.966 5.495 1.00 1.32 C ATOM 291 CD1 LEU A 19 49.501 2.912 5.761 1.00 1.79 C ATOM 292 CD2 LEU A 19 48.369 1.516 4.033 1.00 1.62 C ATOM 0 H LEU A 19 45.897 1.219 6.302 1.00 1.43 H new ATOM 0 HA LEU A 19 47.585 -0.558 4.956 1.00 1.25 H new ATOM 0 HB2 LEU A 19 48.272 1.042 7.447 1.00 1.40 H new ATOM 0 HB3 LEU A 19 49.434 0.321 6.351 1.00 1.40 H new ATOM 0 HG LEU A 19 47.388 2.482 5.694 1.00 1.32 H new ATOM 0 HD11 LEU A 19 49.424 3.781 5.107 1.00 1.79 H new ATOM 0 HD12 LEU A 19 49.478 3.237 6.801 1.00 1.79 H new ATOM 0 HD13 LEU A 19 50.439 2.392 5.564 1.00 1.79 H new ATOM 0 HD21 LEU A 19 48.294 2.387 3.382 1.00 1.62 H new ATOM 0 HD22 LEU A 19 49.308 0.997 3.839 1.00 1.62 H new ATOM 0 HD23 LEU A 19 47.535 0.843 3.836 1.00 1.62 H new ATOM 304 N SER A 20 46.984 -1.542 8.065 1.00 1.56 N ATOM 305 CA SER A 20 47.074 -2.803 8.838 1.00 1.73 C ATOM 306 C SER A 20 46.342 -3.855 8.004 1.00 1.83 C ATOM 307 O SER A 20 46.785 -4.974 7.839 1.00 2.08 O ATOM 308 CB SER A 20 46.384 -2.643 10.194 1.00 2.27 C ATOM 309 OG SER A 20 46.932 -1.520 10.871 1.00 2.30 O ATOM 0 H SER A 20 46.504 -0.763 8.515 1.00 1.56 H new ATOM 0 HA SER A 20 48.110 -3.083 9.027 1.00 1.73 H new ATOM 0 HB2 SER A 20 45.311 -2.510 10.055 1.00 2.27 H new ATOM 0 HB3 SER A 20 46.519 -3.544 10.792 1.00 2.27 H new ATOM 0 HG SER A 20 46.490 -1.414 11.739 1.00 2.30 H new ATOM 315 N ASP A 21 45.231 -3.451 7.434 1.00 1.81 N ATOM 316 CA ASP A 21 44.435 -4.344 6.545 1.00 2.15 C ATOM 317 C ASP A 21 45.236 -4.678 5.281 1.00 2.03 C ATOM 318 O ASP A 21 45.131 -5.758 4.734 1.00 2.38 O ATOM 319 CB ASP A 21 43.121 -3.654 6.168 1.00 2.61 C ATOM 320 CG ASP A 21 42.247 -3.506 7.415 1.00 2.82 C ATOM 321 OD1 ASP A 21 42.568 -4.127 8.415 1.00 3.16 O ATOM 322 OD2 ASP A 21 41.272 -2.776 7.348 1.00 3.21 O ATOM 0 H ASP A 21 44.838 -2.518 7.553 1.00 1.81 H new ATOM 0 HA ASP A 21 44.214 -5.271 7.073 1.00 2.15 H new ATOM 0 HB2 ASP A 21 43.323 -2.675 5.734 1.00 2.61 H new ATOM 0 HB3 ASP A 21 42.597 -4.236 5.410 1.00 2.61 H new ATOM 327 N LEU A 22 46.017 -3.742 4.796 1.00 1.80 N ATOM 328 CA LEU A 22 46.800 -3.991 3.549 1.00 1.92 C ATOM 329 C LEU A 22 48.058 -4.784 3.888 1.00 1.93 C ATOM 330 O LEU A 22 48.617 -4.666 4.960 1.00 2.59 O ATOM 331 CB LEU A 22 47.221 -2.666 2.896 1.00 2.04 C ATOM 332 CG LEU A 22 46.005 -1.765 2.653 1.00 1.87 C ATOM 333 CD1 LEU A 22 46.441 -0.517 1.886 1.00 1.73 C ATOM 334 CD2 LEU A 22 44.953 -2.510 1.832 1.00 2.02 C ATOM 0 H LEU A 22 46.144 -2.819 5.211 1.00 1.80 H new ATOM 0 HA LEU A 22 46.170 -4.549 2.856 1.00 1.92 H new ATOM 0 HB2 LEU A 22 47.937 -2.152 3.537 1.00 2.04 H new ATOM 0 HB3 LEU A 22 47.725 -2.866 1.951 1.00 2.04 H new ATOM 0 HG LEU A 22 45.578 -1.482 3.615 1.00 1.87 H new ATOM 0 HD11 LEU A 22 45.577 0.124 1.713 1.00 1.73 H new ATOM 0 HD12 LEU A 22 47.185 0.026 2.468 1.00 1.73 H new ATOM 0 HD13 LEU A 22 46.873 -0.810 0.929 1.00 1.73 H new ATOM 0 HD21 LEU A 22 44.094 -1.860 1.666 1.00 2.02 H new ATOM 0 HD22 LEU A 22 45.379 -2.801 0.872 1.00 2.02 H new ATOM 0 HD23 LEU A 22 44.634 -3.402 2.372 1.00 2.02 H new ATOM 346 N LEU A 23 48.496 -5.600 2.976 1.00 1.72 N ATOM 347 CA LEU A 23 49.708 -6.427 3.214 1.00 2.09 C ATOM 348 C LEU A 23 50.932 -5.525 3.387 1.00 1.62 C ATOM 349 O LEU A 23 51.530 -5.102 2.422 1.00 2.03 O ATOM 350 CB LEU A 23 49.925 -7.281 1.968 1.00 2.90 C ATOM 351 CG LEU A 23 49.815 -6.366 0.737 1.00 3.21 C ATOM 352 CD1 LEU A 23 51.056 -6.505 -0.139 1.00 3.38 C ATOM 353 CD2 LEU A 23 48.577 -6.743 -0.079 1.00 3.57 C ATOM 0 H LEU A 23 48.060 -5.731 2.063 1.00 1.72 H new ATOM 0 HA LEU A 23 49.577 -7.035 4.109 1.00 2.09 H new ATOM 0 HB2 LEU A 23 50.904 -7.760 2.000 1.00 2.90 H new ATOM 0 HB3 LEU A 23 49.182 -8.077 1.918 1.00 2.90 H new ATOM 0 HG LEU A 23 49.731 -5.334 1.077 1.00 3.21 H new ATOM 0 HD11 LEU A 23 50.964 -5.852 -1.007 1.00 3.38 H new ATOM 0 HD12 LEU A 23 51.939 -6.225 0.435 1.00 3.38 H new ATOM 0 HD13 LEU A 23 51.153 -7.538 -0.472 1.00 3.38 H new ATOM 0 HD21 LEU A 23 48.503 -6.092 -0.950 1.00 3.57 H new ATOM 0 HD22 LEU A 23 48.659 -7.779 -0.406 1.00 3.57 H new ATOM 0 HD23 LEU A 23 47.686 -6.627 0.537 1.00 3.57 H new ATOM 365 N ILE A 24 51.332 -5.243 4.596 1.00 1.27 N ATOM 366 CA ILE A 24 52.538 -4.384 4.787 1.00 1.12 C ATOM 367 C ILE A 24 53.621 -5.167 5.546 1.00 1.05 C ATOM 368 O ILE A 24 53.376 -5.699 6.610 1.00 1.29 O ATOM 369 CB ILE A 24 52.147 -3.139 5.586 1.00 1.36 C ATOM 370 CG1 ILE A 24 50.981 -2.418 4.900 1.00 1.36 C ATOM 371 CG2 ILE A 24 53.341 -2.195 5.658 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.317 -2.177 3.428 1.00 1.37 C ATOM 0 H ILE A 24 50.883 -5.565 5.453 1.00 1.27 H new ATOM 0 HA ILE A 24 52.931 -4.087 3.815 1.00 1.12 H new ATOM 0 HB ILE A 24 51.844 -3.439 6.589 1.00 1.36 H new ATOM 0 HG12 ILE A 24 50.073 -3.015 4.982 1.00 1.36 H new ATOM 0 HG13 ILE A 24 50.785 -1.469 5.398 1.00 1.36 H new ATOM 0 HG21 ILE A 24 53.068 -1.306 6.226 1.00 2.16 H new ATOM 0 HG22 ILE A 24 54.174 -2.698 6.149 1.00 2.16 H new ATOM 0 HG23 ILE A 24 53.637 -1.905 4.650 1.00 2.16 H new ATOM 0 HD11 ILE A 24 50.486 -1.664 2.944 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.214 -1.562 3.356 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.491 -3.133 2.933 1.00 1.37 H new ATOM 384 N ARG A 25 54.820 -5.221 5.017 1.00 1.19 N ATOM 385 CA ARG A 25 55.925 -5.952 5.715 1.00 1.26 C ATOM 386 C ARG A 25 57.177 -5.860 4.831 1.00 1.30 C ATOM 387 O ARG A 25 57.088 -5.500 3.673 1.00 1.49 O ATOM 388 CB ARG A 25 55.540 -7.427 5.887 1.00 1.48 C ATOM 389 CG ARG A 25 56.429 -8.081 6.950 1.00 1.66 C ATOM 390 CD ARG A 25 56.112 -9.577 7.026 1.00 2.58 C ATOM 391 NE ARG A 25 54.678 -9.762 7.389 1.00 3.01 N ATOM 392 CZ ARG A 25 54.306 -10.812 8.071 1.00 3.85 C ATOM 393 NH1 ARG A 25 55.189 -11.701 8.436 1.00 4.11 N ATOM 394 NH2 ARG A 25 53.050 -10.973 8.385 1.00 4.65 N ATOM 0 H ARG A 25 55.081 -4.790 4.130 1.00 1.19 H new ATOM 0 HA ARG A 25 56.108 -5.515 6.697 1.00 1.26 H new ATOM 0 HB2 ARG A 25 54.493 -7.506 6.178 1.00 1.48 H new ATOM 0 HB3 ARG A 25 55.648 -7.952 4.938 1.00 1.48 H new ATOM 0 HG2 ARG A 25 57.480 -7.933 6.703 1.00 1.66 H new ATOM 0 HG3 ARG A 25 56.261 -7.612 7.920 1.00 1.66 H new ATOM 0 HD2 ARG A 25 56.320 -10.053 6.068 1.00 2.58 H new ATOM 0 HD3 ARG A 25 56.751 -10.058 7.767 1.00 2.58 H new ATOM 0 HE ARG A 25 53.987 -9.068 7.105 1.00 3.01 H new ATOM 0 HH11 ARG A 25 56.171 -11.576 8.189 1.00 4.11 H new ATOM 0 HH12 ARG A 25 54.897 -12.521 8.969 1.00 4.11 H new ATOM 0 HH21 ARG A 25 52.360 -10.279 8.098 1.00 4.65 H new ATOM 0 HH22 ARG A 25 52.758 -11.793 8.918 1.00 4.65 H new ATOM 408 N CYS A 26 58.335 -6.215 5.326 1.00 1.31 N ATOM 409 CA CYS A 26 59.535 -6.175 4.463 1.00 1.41 C ATOM 410 C CYS A 26 59.296 -7.197 3.353 1.00 1.57 C ATOM 411 O CYS A 26 58.540 -8.130 3.526 1.00 2.11 O ATOM 412 CB CYS A 26 60.759 -6.585 5.283 1.00 1.57 C ATOM 413 SG CYS A 26 61.908 -5.195 5.475 1.00 1.89 S ATOM 0 H CYS A 26 58.493 -6.527 6.284 1.00 1.31 H new ATOM 0 HA CYS A 26 59.708 -5.179 4.057 1.00 1.41 H new ATOM 0 HB2 CYS A 26 60.442 -6.938 6.264 1.00 1.57 H new ATOM 0 HB3 CYS A 26 61.267 -7.416 4.794 1.00 1.57 H new ATOM 0 HG CYS A 26 63.125 -5.645 5.547 1.00 1.89 H new ATOM 418 N ILE A 27 59.881 -7.014 2.210 1.00 1.45 N ATOM 419 CA ILE A 27 59.637 -7.970 1.099 1.00 1.64 C ATOM 420 C ILE A 27 60.566 -9.171 1.249 1.00 1.67 C ATOM 421 O ILE A 27 60.452 -10.153 0.542 1.00 1.95 O ATOM 422 CB ILE A 27 59.936 -7.282 -0.227 1.00 1.67 C ATOM 423 CG1 ILE A 27 61.441 -7.344 -0.521 1.00 1.81 C ATOM 424 CG2 ILE A 27 59.471 -5.829 -0.168 1.00 2.00 C ATOM 425 CD1 ILE A 27 61.748 -6.581 -1.811 1.00 2.10 C ATOM 0 H ILE A 27 60.517 -6.246 1.994 1.00 1.45 H new ATOM 0 HA ILE A 27 58.598 -8.300 1.125 1.00 1.64 H new ATOM 0 HB ILE A 27 59.401 -7.794 -1.027 1.00 1.67 H new ATOM 0 HG12 ILE A 27 62.001 -6.914 0.309 1.00 1.81 H new ATOM 0 HG13 ILE A 27 61.760 -8.382 -0.617 1.00 1.81 H new ATOM 0 HG21 ILE A 27 59.686 -5.339 -1.118 1.00 2.00 H new ATOM 0 HG22 ILE A 27 58.398 -5.798 0.022 1.00 2.00 H new ATOM 0 HG23 ILE A 27 59.996 -5.311 0.634 1.00 2.00 H new ATOM 0 HD11 ILE A 27 62.818 -6.628 -2.016 1.00 2.10 H new ATOM 0 HD12 ILE A 27 61.200 -7.031 -2.639 1.00 2.10 H new ATOM 0 HD13 ILE A 27 61.445 -5.540 -1.699 1.00 2.10 H new ATOM 437 N ASN A 28 61.510 -9.087 2.145 1.00 1.47 N ATOM 438 CA ASN A 28 62.471 -10.213 2.314 1.00 1.57 C ATOM 439 C ASN A 28 62.678 -10.505 3.800 1.00 1.50 C ATOM 440 O ASN A 28 62.661 -11.639 4.230 1.00 1.65 O ATOM 441 CB ASN A 28 63.815 -9.809 1.681 1.00 1.59 C ATOM 442 CG ASN A 28 64.772 -9.279 2.754 1.00 1.79 C ATOM 443 OD1 ASN A 28 65.071 -9.966 3.711 1.00 2.59 O ATOM 444 ND2 ASN A 28 65.266 -8.078 2.637 1.00 1.54 N ATOM 0 H ASN A 28 61.657 -8.291 2.765 1.00 1.47 H new ATOM 0 HA ASN A 28 62.078 -11.107 1.830 1.00 1.57 H new ATOM 0 HB2 ASN A 28 64.261 -10.668 1.179 1.00 1.59 H new ATOM 0 HB3 ASN A 28 63.651 -9.045 0.921 1.00 1.59 H new ATOM 0 HD21 ASN A 28 65.902 -7.717 3.348 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.016 -7.500 1.835 1.00 1.54 H new ATOM 451 N CYS A 29 62.898 -9.486 4.580 1.00 1.37 N ATOM 452 CA CYS A 29 63.121 -9.697 6.034 1.00 1.40 C ATOM 453 C CYS A 29 61.831 -10.235 6.659 1.00 1.47 C ATOM 454 O CYS A 29 61.838 -11.096 7.516 1.00 1.58 O ATOM 455 CB CYS A 29 63.491 -8.349 6.639 1.00 1.36 C ATOM 456 SG CYS A 29 64.783 -7.605 5.615 1.00 1.22 S ATOM 0 H CYS A 29 62.933 -8.514 4.272 1.00 1.37 H new ATOM 0 HA CYS A 29 63.919 -10.416 6.218 1.00 1.40 H new ATOM 0 HB2 CYS A 29 62.617 -7.698 6.681 1.00 1.36 H new ATOM 0 HB3 CYS A 29 63.843 -8.476 7.663 1.00 1.36 H new ATOM 0 HG CYS A 29 65.117 -6.450 6.109 1.00 1.22 H new ATOM 461 N GLN A 30 60.729 -9.740 6.185 1.00 1.57 N ATOM 462 CA GLN A 30 59.388 -10.189 6.656 1.00 1.73 C ATOM 463 C GLN A 30 59.208 -9.959 8.150 1.00 1.52 C ATOM 464 O GLN A 30 58.658 -10.784 8.852 1.00 1.60 O ATOM 465 CB GLN A 30 59.186 -11.659 6.338 1.00 2.31 C ATOM 466 CG GLN A 30 59.527 -11.865 4.875 1.00 2.81 C ATOM 467 CD GLN A 30 58.905 -10.755 4.043 1.00 2.89 C ATOM 468 OE1 GLN A 30 59.698 -9.971 3.374 1.00 3.60 O flip ATOM 469 NE2 GLN A 30 57.703 -10.571 4.038 1.00 2.36 N flip ATOM 0 H GLN A 30 60.698 -9.018 5.466 1.00 1.57 H new ATOM 0 HA GLN A 30 58.641 -9.594 6.131 1.00 1.73 H new ATOM 0 HB2 GLN A 30 59.823 -12.278 6.970 1.00 2.31 H new ATOM 0 HB3 GLN A 30 58.156 -11.955 6.536 1.00 2.31 H new ATOM 0 HG2 GLN A 30 60.609 -11.871 4.741 1.00 2.81 H new ATOM 0 HG3 GLN A 30 59.159 -12.834 4.539 1.00 2.81 H new ATOM 0 HE21 GLN A 30 57.090 -11.192 4.566 1.00 2.36 H new ATOM 0 HE22 GLN A 30 57.308 -9.796 3.506 1.00 2.36 H new ATOM 478 N LYS A 31 59.614 -8.832 8.633 1.00 1.59 N ATOM 479 CA LYS A 31 59.410 -8.529 10.070 1.00 1.76 C ATOM 480 C LYS A 31 58.290 -7.502 10.138 1.00 1.63 C ATOM 481 O LYS A 31 57.976 -6.876 9.145 1.00 1.55 O ATOM 482 CB LYS A 31 60.694 -7.945 10.667 1.00 2.14 C ATOM 483 CG LYS A 31 61.566 -7.372 9.549 1.00 2.77 C ATOM 484 CD LYS A 31 62.479 -6.287 10.120 1.00 3.21 C ATOM 485 CE LYS A 31 63.505 -6.924 11.058 1.00 3.63 C ATOM 486 NZ LYS A 31 64.385 -7.842 10.281 1.00 4.30 N ATOM 0 H LYS A 31 60.081 -8.101 8.096 1.00 1.59 H new ATOM 0 HA LYS A 31 59.157 -9.427 10.634 1.00 1.76 H new ATOM 0 HB2 LYS A 31 60.450 -7.164 11.387 1.00 2.14 H new ATOM 0 HB3 LYS A 31 61.240 -8.718 11.208 1.00 2.14 H new ATOM 0 HG2 LYS A 31 62.163 -8.164 9.097 1.00 2.77 H new ATOM 0 HG3 LYS A 31 60.938 -6.956 8.761 1.00 2.77 H new ATOM 0 HD2 LYS A 31 62.987 -5.762 9.311 1.00 3.21 H new ATOM 0 HD3 LYS A 31 61.888 -5.547 10.659 1.00 3.21 H new ATOM 0 HE2 LYS A 31 64.103 -6.150 11.539 1.00 3.63 H new ATOM 0 HE3 LYS A 31 62.997 -7.474 11.850 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 65.265 -8.009 10.809 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 63.895 -8.747 10.129 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 64.610 -7.412 9.361 1.00 4.30 H new ATOM 500 N PRO A 32 57.697 -7.290 11.274 1.00 1.86 N ATOM 501 CA PRO A 32 56.622 -6.281 11.389 1.00 1.88 C ATOM 502 C PRO A 32 57.127 -4.979 10.781 1.00 1.60 C ATOM 503 O PRO A 32 58.301 -4.674 10.868 1.00 1.77 O ATOM 504 CB PRO A 32 56.392 -6.143 12.901 1.00 2.42 C ATOM 505 CG PRO A 32 57.504 -6.907 13.554 1.00 2.64 C ATOM 506 CD PRO A 32 57.961 -7.955 12.547 1.00 2.33 C ATOM 0 HA PRO A 32 55.699 -6.547 10.874 1.00 1.88 H new ATOM 0 HB2 PRO A 32 56.406 -5.096 13.205 1.00 2.42 H new ATOM 0 HB3 PRO A 32 55.420 -6.545 13.187 1.00 2.42 H new ATOM 0 HG2 PRO A 32 58.326 -6.243 13.822 1.00 2.64 H new ATOM 0 HG3 PRO A 32 57.162 -7.378 14.475 1.00 2.64 H new ATOM 0 HD2 PRO A 32 59.016 -8.203 12.667 1.00 2.33 H new ATOM 0 HD3 PRO A 32 57.402 -8.886 12.645 1.00 2.33 H new ATOM 514 N LEU A 33 56.299 -4.229 10.120 1.00 1.52 N ATOM 515 CA LEU A 33 56.835 -3.003 9.482 1.00 1.36 C ATOM 516 C LEU A 33 56.611 -1.867 10.444 1.00 1.51 C ATOM 517 O LEU A 33 55.530 -1.661 10.959 1.00 1.67 O ATOM 518 CB LEU A 33 56.110 -2.766 8.149 1.00 1.30 C ATOM 519 CG LEU A 33 57.050 -2.060 7.171 1.00 1.27 C ATOM 520 CD1 LEU A 33 58.150 -3.039 6.745 1.00 1.49 C ATOM 521 CD2 LEU A 33 56.311 -1.661 5.898 1.00 1.22 C ATOM 0 H LEU A 33 55.302 -4.404 9.995 1.00 1.52 H new ATOM 0 HA LEU A 33 57.899 -3.092 9.264 1.00 1.36 H new ATOM 0 HB2 LEU A 33 55.780 -3.716 7.729 1.00 1.30 H new ATOM 0 HB3 LEU A 33 55.218 -2.162 8.311 1.00 1.30 H new ATOM 0 HG LEU A 33 57.452 -1.177 7.669 1.00 1.27 H new ATOM 0 HD11 LEU A 33 58.826 -2.545 6.047 1.00 1.49 H new ATOM 0 HD12 LEU A 33 58.708 -3.363 7.623 1.00 1.49 H new ATOM 0 HD13 LEU A 33 57.699 -3.905 6.261 1.00 1.49 H new ATOM 0 HD21 LEU A 33 57.001 -1.161 5.218 1.00 1.22 H new ATOM 0 HD22 LEU A 33 55.909 -2.552 5.416 1.00 1.22 H new ATOM 0 HD23 LEU A 33 55.494 -0.984 6.148 1.00 1.22 H new ATOM 533 N SER A 34 57.646 -1.135 10.704 1.00 1.76 N ATOM 534 CA SER A 34 57.523 -0.024 11.644 1.00 2.16 C ATOM 535 C SER A 34 56.585 0.962 11.006 1.00 1.87 C ATOM 536 O SER A 34 56.893 1.523 9.972 1.00 2.08 O ATOM 537 CB SER A 34 58.889 0.627 11.865 1.00 2.81 C ATOM 538 OG SER A 34 59.237 1.386 10.715 1.00 3.00 O ATOM 0 H SER A 34 58.573 -1.266 10.299 1.00 1.76 H new ATOM 0 HA SER A 34 57.153 -0.361 12.612 1.00 2.16 H new ATOM 0 HB2 SER A 34 58.861 1.270 12.745 1.00 2.81 H new ATOM 0 HB3 SER A 34 59.643 -0.137 12.053 1.00 2.81 H new ATOM 0 HG SER A 34 58.602 1.196 9.993 1.00 3.00 H new ATOM 544 N PRO A 35 55.451 1.190 11.579 1.00 1.68 N ATOM 545 CA PRO A 35 54.517 2.133 10.982 1.00 1.66 C ATOM 546 C PRO A 35 55.212 3.472 10.877 1.00 1.64 C ATOM 547 O PRO A 35 54.793 4.365 10.168 1.00 1.75 O ATOM 548 CB PRO A 35 53.315 2.177 11.922 1.00 1.96 C ATOM 549 CG PRO A 35 53.701 1.427 13.153 1.00 1.96 C ATOM 550 CD PRO A 35 54.949 0.606 12.832 1.00 1.89 C ATOM 0 HA PRO A 35 54.188 1.854 9.981 1.00 1.66 H new ATOM 0 HB2 PRO A 35 53.051 3.207 12.164 1.00 1.96 H new ATOM 0 HB3 PRO A 35 52.441 1.726 11.453 1.00 1.96 H new ATOM 0 HG2 PRO A 35 53.899 2.117 13.973 1.00 1.96 H new ATOM 0 HG3 PRO A 35 52.888 0.776 13.473 1.00 1.96 H new ATOM 0 HD2 PRO A 35 55.689 0.677 13.629 1.00 1.89 H new ATOM 0 HD3 PRO A 35 54.711 -0.451 12.712 1.00 1.89 H new ATOM 558 N GLU A 36 56.297 3.602 11.598 1.00 1.81 N ATOM 559 CA GLU A 36 57.050 4.884 11.555 1.00 1.95 C ATOM 560 C GLU A 36 57.690 5.055 10.183 1.00 1.85 C ATOM 561 O GLU A 36 57.623 6.104 9.582 1.00 1.94 O ATOM 562 CB GLU A 36 58.143 4.866 12.625 1.00 2.12 C ATOM 563 CG GLU A 36 57.493 4.800 14.006 1.00 2.36 C ATOM 564 CD GLU A 36 58.576 4.855 15.085 1.00 2.59 C ATOM 565 OE1 GLU A 36 59.741 4.758 14.734 1.00 3.01 O ATOM 566 OE2 GLU A 36 58.222 4.990 16.245 1.00 2.87 O ATOM 0 H GLU A 36 56.688 2.883 12.207 1.00 1.81 H new ATOM 0 HA GLU A 36 56.367 5.712 11.742 1.00 1.95 H new ATOM 0 HB2 GLU A 36 58.799 4.008 12.477 1.00 2.12 H new ATOM 0 HB3 GLU A 36 58.763 5.759 12.544 1.00 2.12 H new ATOM 0 HG2 GLU A 36 56.797 5.630 14.132 1.00 2.36 H new ATOM 0 HG3 GLU A 36 56.914 3.881 14.103 1.00 2.36 H new ATOM 573 N GLU A 37 58.276 4.020 9.652 1.00 1.70 N ATOM 574 CA GLU A 37 58.852 4.138 8.290 1.00 1.67 C ATOM 575 C GLU A 37 57.692 4.106 7.299 1.00 1.48 C ATOM 576 O GLU A 37 57.674 4.768 6.266 1.00 1.59 O ATOM 577 CB GLU A 37 59.831 2.995 8.043 1.00 1.67 C ATOM 578 CG GLU A 37 61.035 3.147 8.974 1.00 1.99 C ATOM 579 CD GLU A 37 61.741 4.473 8.683 1.00 1.90 C ATOM 580 OE1 GLU A 37 61.499 5.031 7.625 1.00 2.37 O ATOM 581 OE2 GLU A 37 62.514 4.905 9.522 1.00 2.26 O ATOM 0 H GLU A 37 58.379 3.108 10.098 1.00 1.70 H new ATOM 0 HA GLU A 37 59.407 5.069 8.173 1.00 1.67 H new ATOM 0 HB2 GLU A 37 59.341 2.037 8.218 1.00 1.67 H new ATOM 0 HB3 GLU A 37 60.158 3.000 7.003 1.00 1.67 H new ATOM 0 HG2 GLU A 37 60.710 3.116 10.014 1.00 1.99 H new ATOM 0 HG3 GLU A 37 61.726 2.316 8.831 1.00 1.99 H new ATOM 588 N LYS A 38 56.701 3.332 7.642 1.00 1.32 N ATOM 589 CA LYS A 38 55.509 3.211 6.793 1.00 1.27 C ATOM 590 C LYS A 38 54.953 4.611 6.710 1.00 1.38 C ATOM 591 O LYS A 38 54.478 5.075 5.688 1.00 1.50 O ATOM 592 CB LYS A 38 54.506 2.297 7.491 1.00 1.37 C ATOM 593 CG LYS A 38 53.473 1.780 6.503 1.00 1.46 C ATOM 594 CD LYS A 38 52.296 1.191 7.282 1.00 1.59 C ATOM 595 CE LYS A 38 52.753 -0.068 8.025 1.00 1.90 C ATOM 596 NZ LYS A 38 51.810 -1.187 7.739 1.00 2.54 N ATOM 0 H LYS A 38 56.677 2.772 8.494 1.00 1.32 H new ATOM 0 HA LYS A 38 55.724 2.798 5.808 1.00 1.27 H new ATOM 0 HB2 LYS A 38 55.029 1.458 7.950 1.00 1.37 H new ATOM 0 HB3 LYS A 38 54.008 2.841 8.294 1.00 1.37 H new ATOM 0 HG2 LYS A 38 53.131 2.589 5.857 1.00 1.46 H new ATOM 0 HG3 LYS A 38 53.915 1.022 5.857 1.00 1.46 H new ATOM 0 HD2 LYS A 38 51.912 1.925 7.991 1.00 1.59 H new ATOM 0 HD3 LYS A 38 51.481 0.948 6.601 1.00 1.59 H new ATOM 0 HE2 LYS A 38 53.762 -0.340 7.714 1.00 1.90 H new ATOM 0 HE3 LYS A 38 52.791 0.124 9.097 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 52.306 -2.095 7.847 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 51.012 -1.147 8.405 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 51.454 -1.101 6.766 1.00 2.54 H new ATOM 610 N GLN A 39 55.049 5.302 7.814 1.00 1.46 N ATOM 611 CA GLN A 39 54.574 6.689 7.860 1.00 1.71 C ATOM 612 C GLN A 39 55.302 7.480 6.791 1.00 1.74 C ATOM 613 O GLN A 39 54.724 8.299 6.108 1.00 1.79 O ATOM 614 CB GLN A 39 54.851 7.281 9.251 1.00 1.96 C ATOM 615 CG GLN A 39 54.241 8.671 9.321 1.00 2.19 C ATOM 616 CD GLN A 39 52.745 8.523 9.165 1.00 2.55 C ATOM 617 OE1 GLN A 39 52.287 8.483 7.959 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 52.012 8.372 10.123 1.00 3.07 N flip ATOM 0 H GLN A 39 55.442 4.950 8.687 1.00 1.46 H new ATOM 0 HA GLN A 39 53.500 6.731 7.676 1.00 1.71 H new ATOM 0 HB2 GLN A 39 54.425 6.642 10.025 1.00 1.96 H new ATOM 0 HB3 GLN A 39 55.924 7.330 9.434 1.00 1.96 H new ATOM 0 HG2 GLN A 39 54.481 9.147 10.272 1.00 2.19 H new ATOM 0 HG3 GLN A 39 54.647 9.307 8.534 1.00 2.19 H new ATOM 0 HE21 GLN A 39 52.394 8.407 11.068 1.00 3.07 H new ATOM 0 HE22 GLN A 39 51.015 8.210 9.982 1.00 3.07 H new ATOM 627 N ARG A 40 56.567 7.230 6.624 1.00 1.82 N ATOM 628 CA ARG A 40 57.312 7.962 5.580 1.00 1.99 C ATOM 629 C ARG A 40 56.669 7.663 4.214 1.00 1.81 C ATOM 630 O ARG A 40 56.512 8.542 3.369 1.00 1.83 O ATOM 631 CB ARG A 40 58.780 7.521 5.588 1.00 2.15 C ATOM 632 CG ARG A 40 59.614 8.409 4.651 1.00 2.77 C ATOM 633 CD ARG A 40 59.844 9.788 5.288 1.00 3.13 C ATOM 634 NE ARG A 40 60.611 10.650 4.346 1.00 3.94 N ATOM 635 CZ ARG A 40 61.333 11.635 4.807 1.00 4.40 C ATOM 636 NH1 ARG A 40 61.392 11.852 6.093 1.00 5.07 N ATOM 637 NH2 ARG A 40 61.996 12.402 3.985 1.00 4.47 N ATOM 0 H ARG A 40 57.110 6.555 7.163 1.00 1.82 H new ATOM 0 HA ARG A 40 57.273 9.034 5.772 1.00 1.99 H new ATOM 0 HB2 ARG A 40 59.177 7.578 6.601 1.00 2.15 H new ATOM 0 HB3 ARG A 40 58.855 6.480 5.274 1.00 2.15 H new ATOM 0 HG2 ARG A 40 60.572 7.932 4.444 1.00 2.77 H new ATOM 0 HG3 ARG A 40 59.102 8.523 3.696 1.00 2.77 H new ATOM 0 HD2 ARG A 40 58.888 10.254 5.527 1.00 3.13 H new ATOM 0 HD3 ARG A 40 60.390 9.681 6.225 1.00 3.13 H new ATOM 0 HE ARG A 40 60.572 10.471 3.343 1.00 3.94 H new ATOM 0 HH11 ARG A 40 60.874 11.252 6.736 1.00 5.07 H new ATOM 0 HH12 ARG A 40 61.956 12.621 6.455 1.00 5.07 H new ATOM 0 HH21 ARG A 40 61.951 12.232 2.980 1.00 4.47 H new ATOM 0 HH22 ARG A 40 62.560 13.171 4.347 1.00 4.47 H new ATOM 651 N HIS A 41 56.266 6.429 3.978 1.00 1.68 N ATOM 652 CA HIS A 41 55.637 6.149 2.650 1.00 1.59 C ATOM 653 C HIS A 41 54.430 7.072 2.550 1.00 1.52 C ATOM 654 O HIS A 41 54.208 7.732 1.554 1.00 1.52 O ATOM 655 CB HIS A 41 55.185 4.682 2.501 1.00 1.56 C ATOM 656 CG HIS A 41 56.303 3.741 2.858 1.00 1.94 C ATOM 657 ND1 HIS A 41 57.631 3.995 2.548 1.00 2.88 N ATOM 658 CD2 HIS A 41 56.295 2.517 3.481 1.00 2.25 C ATOM 659 CE1 HIS A 41 58.356 2.944 2.986 1.00 3.42 C ATOM 660 NE2 HIS A 41 57.589 2.019 3.563 1.00 3.04 N ATOM 0 H HIS A 41 56.342 5.639 4.619 1.00 1.68 H new ATOM 0 HA HIS A 41 56.364 6.322 1.857 1.00 1.59 H new ATOM 0 HB2 HIS A 41 54.326 4.494 3.145 1.00 1.56 H new ATOM 0 HB3 HIS A 41 54.862 4.498 1.476 1.00 1.56 H new ATOM 0 HD2 HIS A 41 55.413 2.016 3.852 1.00 2.25 H new ATOM 0 HE1 HIS A 41 59.428 2.862 2.882 1.00 3.42 H new ATOM 0 HE2 HIS A 41 57.888 1.136 3.976 1.00 3.04 H new ATOM 668 N LEU A 42 53.680 7.157 3.616 1.00 1.58 N ATOM 669 CA LEU A 42 52.512 8.078 3.650 1.00 1.66 C ATOM 670 C LEU A 42 53.045 9.515 3.524 1.00 1.75 C ATOM 671 O LEU A 42 52.407 10.385 2.965 1.00 1.80 O ATOM 672 CB LEU A 42 51.766 7.916 4.984 1.00 1.86 C ATOM 673 CG LEU A 42 51.287 6.464 5.193 1.00 1.69 C ATOM 674 CD1 LEU A 42 50.653 6.327 6.584 1.00 1.81 C ATOM 675 CD2 LEU A 42 50.218 6.094 4.155 1.00 2.19 C ATOM 0 H LEU A 42 53.830 6.622 4.471 1.00 1.58 H new ATOM 0 HA LEU A 42 51.823 7.854 2.836 1.00 1.66 H new ATOM 0 HB2 LEU A 42 52.421 8.206 5.806 1.00 1.86 H new ATOM 0 HB3 LEU A 42 50.909 8.589 5.007 1.00 1.86 H new ATOM 0 HG LEU A 42 52.149 5.805 5.091 1.00 1.69 H new ATOM 0 HD11 LEU A 42 50.315 5.301 6.730 1.00 1.81 H new ATOM 0 HD12 LEU A 42 51.390 6.578 7.346 1.00 1.81 H new ATOM 0 HD13 LEU A 42 49.803 7.004 6.665 1.00 1.81 H new ATOM 0 HD21 LEU A 42 49.892 5.067 4.318 1.00 2.19 H new ATOM 0 HD22 LEU A 42 49.365 6.765 4.256 1.00 2.19 H new ATOM 0 HD23 LEU A 42 50.636 6.187 3.153 1.00 2.19 H new ATOM 687 N ASP A 43 54.221 9.757 4.059 1.00 1.82 N ATOM 688 CA ASP A 43 54.828 11.124 4.003 1.00 1.99 C ATOM 689 C ASP A 43 54.902 11.604 2.574 1.00 1.95 C ATOM 690 O ASP A 43 54.861 12.787 2.328 1.00 1.91 O ATOM 691 CB ASP A 43 56.211 11.153 4.648 1.00 2.19 C ATOM 692 CG ASP A 43 56.715 12.596 4.705 1.00 1.83 C ATOM 693 OD1 ASP A 43 55.950 13.483 4.362 1.00 2.19 O ATOM 694 OD2 ASP A 43 57.856 12.790 5.090 1.00 2.13 O ATOM 0 H ASP A 43 54.790 9.057 4.536 1.00 1.82 H new ATOM 0 HA ASP A 43 54.186 11.797 4.572 1.00 1.99 H new ATOM 0 HB2 ASP A 43 56.165 10.732 5.653 1.00 2.19 H new ATOM 0 HB3 ASP A 43 56.904 10.536 4.076 1.00 2.19 H new ATOM 699 N LYS A 44 55.044 10.699 1.653 1.00 2.03 N ATOM 700 CA LYS A 44 55.128 11.063 0.195 1.00 2.08 C ATOM 701 C LYS A 44 56.509 10.744 -0.343 1.00 2.20 C ATOM 702 O LYS A 44 57.342 11.609 -0.531 1.00 2.39 O ATOM 703 CB LYS A 44 54.798 12.547 -0.101 1.00 2.28 C ATOM 704 CG LYS A 44 53.368 12.944 0.349 1.00 2.54 C ATOM 705 CD LYS A 44 52.332 12.175 -0.457 1.00 2.18 C ATOM 706 CE LYS A 44 50.938 12.722 -0.128 1.00 2.40 C ATOM 707 NZ LYS A 44 50.186 11.712 0.670 1.00 2.96 N ATOM 0 H LYS A 44 55.108 9.699 1.842 1.00 2.03 H new ATOM 0 HA LYS A 44 54.368 10.464 -0.306 1.00 2.08 H new ATOM 0 HB2 LYS A 44 55.524 13.184 0.405 1.00 2.28 H new ATOM 0 HB3 LYS A 44 54.902 12.732 -1.170 1.00 2.28 H new ATOM 0 HG2 LYS A 44 53.242 12.735 1.411 1.00 2.54 H new ATOM 0 HG3 LYS A 44 53.221 14.016 0.216 1.00 2.54 H new ATOM 0 HD2 LYS A 44 52.534 12.276 -1.523 1.00 2.18 H new ATOM 0 HD3 LYS A 44 52.385 11.112 -0.221 1.00 2.18 H new ATOM 0 HE2 LYS A 44 51.023 13.654 0.431 1.00 2.40 H new ATOM 0 HE3 LYS A 44 50.399 12.951 -1.047 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 49.164 11.858 0.541 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 50.442 10.756 0.350 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 50.426 11.816 1.677 1.00 2.96 H new ATOM 721 N LYS A 45 56.736 9.500 -0.629 1.00 2.16 N ATOM 722 CA LYS A 45 58.051 9.094 -1.206 1.00 2.37 C ATOM 723 C LYS A 45 58.024 9.209 -2.716 1.00 2.47 C ATOM 724 O LYS A 45 56.982 9.194 -3.341 1.00 2.66 O ATOM 725 CB LYS A 45 58.426 7.668 -0.838 1.00 2.31 C ATOM 726 CG LYS A 45 58.767 7.586 0.639 1.00 2.69 C ATOM 727 CD LYS A 45 59.267 6.176 0.925 1.00 2.22 C ATOM 728 CE LYS A 45 59.597 6.032 2.408 1.00 2.39 C ATOM 729 NZ LYS A 45 60.911 6.677 2.682 1.00 2.67 N ATOM 0 H LYS A 45 56.070 8.740 -0.490 1.00 2.16 H new ATOM 0 HA LYS A 45 58.796 9.769 -0.785 1.00 2.37 H new ATOM 0 HB2 LYS A 45 57.599 6.995 -1.067 1.00 2.31 H new ATOM 0 HB3 LYS A 45 59.277 7.341 -1.435 1.00 2.31 H new ATOM 0 HG2 LYS A 45 59.530 8.321 0.896 1.00 2.69 H new ATOM 0 HG3 LYS A 45 57.890 7.811 1.246 1.00 2.69 H new ATOM 0 HD2 LYS A 45 58.508 5.447 0.640 1.00 2.22 H new ATOM 0 HD3 LYS A 45 60.152 5.966 0.325 1.00 2.22 H new ATOM 0 HE2 LYS A 45 58.818 6.495 3.013 1.00 2.39 H new ATOM 0 HE3 LYS A 45 59.631 4.978 2.685 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 61.173 6.523 3.677 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 61.637 6.261 2.065 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 60.842 7.698 2.496 1.00 2.67 H new ATOM 743 N GLN A 46 59.173 9.340 -3.306 1.00 2.69 N ATOM 744 CA GLN A 46 59.228 9.477 -4.773 1.00 2.87 C ATOM 745 C GLN A 46 58.554 8.258 -5.401 1.00 2.61 C ATOM 746 O GLN A 46 57.836 8.374 -6.373 1.00 3.00 O ATOM 747 CB GLN A 46 60.694 9.520 -5.195 1.00 3.28 C ATOM 748 CG GLN A 46 61.349 10.754 -4.580 1.00 3.71 C ATOM 749 CD GLN A 46 62.825 10.799 -4.965 1.00 3.83 C ATOM 750 OE1 GLN A 46 63.286 10.003 -5.759 1.00 3.94 O ATOM 751 NE2 GLN A 46 63.601 11.675 -4.391 1.00 4.24 N ATOM 0 H GLN A 46 60.076 9.358 -2.831 1.00 2.69 H new ATOM 0 HA GLN A 46 58.720 10.385 -5.097 1.00 2.87 H new ATOM 0 HB2 GLN A 46 61.208 8.617 -4.866 1.00 3.28 H new ATOM 0 HB3 GLN A 46 60.773 9.553 -6.282 1.00 3.28 H new ATOM 0 HG2 GLN A 46 60.845 11.656 -4.927 1.00 3.71 H new ATOM 0 HG3 GLN A 46 61.247 10.729 -3.495 1.00 3.71 H new ATOM 0 HE21 GLN A 46 63.212 12.342 -3.725 1.00 4.24 H new ATOM 0 HE22 GLN A 46 64.597 11.693 -4.608 1.00 4.24 H new ATOM 760 N ARG A 47 58.756 7.088 -4.843 1.00 2.22 N ATOM 761 CA ARG A 47 58.091 5.881 -5.413 1.00 2.31 C ATOM 762 C ARG A 47 57.880 4.798 -4.341 1.00 1.97 C ATOM 763 O ARG A 47 58.826 4.235 -3.825 1.00 2.14 O ATOM 764 CB ARG A 47 58.975 5.274 -6.513 1.00 2.57 C ATOM 765 CG ARG A 47 59.145 6.231 -7.704 1.00 3.35 C ATOM 766 CD ARG A 47 57.819 6.399 -8.453 1.00 3.42 C ATOM 767 NE ARG A 47 58.054 7.197 -9.689 1.00 3.40 N ATOM 768 CZ ARG A 47 58.444 8.440 -9.602 1.00 3.48 C ATOM 769 NH1 ARG A 47 58.594 8.997 -8.431 1.00 3.60 N ATOM 770 NH2 ARG A 47 58.679 9.126 -10.686 1.00 3.72 N ATOM 0 H ARG A 47 59.346 6.921 -4.028 1.00 2.22 H new ATOM 0 HA ARG A 47 57.126 6.197 -5.809 1.00 2.31 H new ATOM 0 HB2 ARG A 47 59.954 5.031 -6.100 1.00 2.57 H new ATOM 0 HB3 ARG A 47 58.534 4.339 -6.859 1.00 2.57 H new ATOM 0 HG2 ARG A 47 59.495 7.201 -7.351 1.00 3.35 H new ATOM 0 HG3 ARG A 47 59.906 5.845 -8.382 1.00 3.35 H new ATOM 0 HD2 ARG A 47 57.405 5.423 -8.708 1.00 3.42 H new ATOM 0 HD3 ARG A 47 57.088 6.898 -7.817 1.00 3.42 H new ATOM 0 HE ARG A 47 57.910 6.772 -10.605 1.00 3.40 H new ATOM 0 HH11 ARG A 47 58.407 8.461 -7.584 1.00 3.60 H new ATOM 0 HH12 ARG A 47 58.899 9.968 -8.363 1.00 3.60 H new ATOM 0 HH21 ARG A 47 58.558 8.691 -11.601 1.00 3.72 H new ATOM 0 HH22 ARG A 47 58.984 10.097 -10.619 1.00 3.72 H new ATOM 784 N PHE A 48 56.655 4.427 -4.083 1.00 1.61 N ATOM 785 CA PHE A 48 56.394 3.295 -3.142 1.00 1.32 C ATOM 786 C PHE A 48 55.867 2.206 -4.088 1.00 1.24 C ATOM 787 O PHE A 48 55.090 2.511 -4.962 1.00 1.22 O ATOM 788 CB PHE A 48 55.368 3.723 -2.068 1.00 1.14 C ATOM 789 CG PHE A 48 55.412 2.808 -0.856 1.00 1.07 C ATOM 790 CD1 PHE A 48 56.635 2.477 -0.248 1.00 1.34 C ATOM 791 CD2 PHE A 48 54.219 2.274 -0.348 1.00 1.16 C ATOM 792 CE1 PHE A 48 56.659 1.618 0.858 1.00 1.36 C ATOM 793 CE2 PHE A 48 54.248 1.411 0.756 1.00 1.16 C ATOM 794 CZ PHE A 48 55.468 1.083 1.357 1.00 1.11 C ATOM 0 H PHE A 48 55.822 4.858 -4.483 1.00 1.61 H new ATOM 0 HA PHE A 48 57.258 2.957 -2.570 1.00 1.32 H new ATOM 0 HB2 PHE A 48 55.571 4.748 -1.758 1.00 1.14 H new ATOM 0 HB3 PHE A 48 54.366 3.712 -2.497 1.00 1.14 H new ATOM 0 HD1 PHE A 48 57.557 2.885 -0.634 1.00 1.34 H new ATOM 0 HD2 PHE A 48 53.276 2.528 -0.808 1.00 1.16 H new ATOM 0 HE1 PHE A 48 57.600 1.368 1.326 1.00 1.36 H new ATOM 0 HE2 PHE A 48 53.328 0.999 1.143 1.00 1.16 H new ATOM 0 HZ PHE A 48 55.490 0.416 2.206 1.00 1.11 H new ATOM 804 N HIS A 49 56.325 0.981 -4.018 1.00 1.30 N ATOM 805 CA HIS A 49 55.870 -0.006 -5.057 1.00 1.34 C ATOM 806 C HIS A 49 54.927 -1.085 -4.515 1.00 1.24 C ATOM 807 O HIS A 49 55.117 -1.634 -3.450 1.00 1.19 O ATOM 808 CB HIS A 49 57.109 -0.673 -5.659 1.00 1.63 C ATOM 809 CG HIS A 49 57.959 0.361 -6.347 1.00 2.16 C ATOM 810 ND1 HIS A 49 57.661 0.845 -7.612 1.00 2.89 N ATOM 811 CD2 HIS A 49 59.099 1.018 -5.955 1.00 2.79 C ATOM 812 CE1 HIS A 49 58.604 1.751 -7.932 1.00 3.74 C ATOM 813 NE2 HIS A 49 59.504 1.895 -6.957 1.00 3.73 N ATOM 0 H HIS A 49 56.972 0.626 -3.314 1.00 1.30 H new ATOM 0 HA HIS A 49 55.301 0.548 -5.803 1.00 1.34 H new ATOM 0 HB2 HIS A 49 57.684 -1.168 -4.876 1.00 1.63 H new ATOM 0 HB3 HIS A 49 56.810 -1.443 -6.370 1.00 1.63 H new ATOM 0 HD2 HIS A 49 59.605 0.876 -5.012 1.00 2.79 H new ATOM 0 HE1 HIS A 49 58.629 2.295 -8.865 1.00 3.74 H new ATOM 0 HE2 HIS A 49 60.314 2.514 -6.948 1.00 3.73 H new ATOM 821 N ASN A 50 53.907 -1.393 -5.290 1.00 1.31 N ATOM 822 CA ASN A 50 52.918 -2.438 -4.891 1.00 1.32 C ATOM 823 C ASN A 50 53.050 -3.689 -5.760 1.00 1.63 C ATOM 824 O ASN A 50 52.937 -3.640 -6.973 1.00 1.75 O ATOM 825 CB ASN A 50 51.489 -1.912 -5.043 1.00 1.31 C ATOM 826 CG ASN A 50 50.512 -2.999 -4.597 1.00 1.48 C ATOM 827 OD1 ASN A 50 49.805 -3.566 -5.405 1.00 2.04 O ATOM 828 ND2 ASN A 50 50.475 -3.348 -3.347 1.00 1.55 N ATOM 0 H ASN A 50 53.721 -0.955 -6.192 1.00 1.31 H new ATOM 0 HA ASN A 50 53.124 -2.689 -3.850 1.00 1.32 H new ATOM 0 HB2 ASN A 50 51.352 -1.013 -4.442 1.00 1.31 H new ATOM 0 HB3 ASN A 50 51.297 -1.635 -6.080 1.00 1.31 H new ATOM 0 HD21 ASN A 50 49.853 -4.098 -3.045 1.00 1.55 H new ATOM 0 HD22 ASN A 50 51.068 -2.873 -2.667 1.00 1.55 H new ATOM 835 N ILE A 51 53.224 -4.814 -5.134 1.00 1.84 N ATOM 836 CA ILE A 51 53.300 -6.097 -5.878 1.00 2.23 C ATOM 837 C ILE A 51 52.047 -6.879 -5.496 1.00 2.31 C ATOM 838 O ILE A 51 51.643 -6.872 -4.350 1.00 2.11 O ATOM 839 CB ILE A 51 54.553 -6.872 -5.463 1.00 2.50 C ATOM 840 CG1 ILE A 51 55.785 -5.979 -5.632 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.699 -8.112 -6.348 1.00 2.95 C ATOM 842 CD1 ILE A 51 55.732 -5.282 -6.994 1.00 2.95 C ATOM 0 H ILE A 51 53.318 -4.901 -4.122 1.00 1.84 H new ATOM 0 HA ILE A 51 53.357 -5.934 -6.954 1.00 2.23 H new ATOM 0 HB ILE A 51 54.464 -7.176 -4.420 1.00 2.50 H new ATOM 0 HG12 ILE A 51 55.821 -5.237 -4.834 1.00 2.66 H new ATOM 0 HG13 ILE A 51 56.693 -6.577 -5.553 1.00 2.66 H new ATOM 0 HG21 ILE A 51 55.591 -8.666 -6.054 1.00 2.95 H new ATOM 0 HG22 ILE A 51 53.822 -8.748 -6.230 1.00 2.95 H new ATOM 0 HG23 ILE A 51 54.789 -7.806 -7.390 1.00 2.95 H new ATOM 0 HD11 ILE A 51 56.610 -4.647 -7.112 1.00 2.95 H new ATOM 0 HD12 ILE A 51 55.717 -6.031 -7.786 1.00 2.95 H new ATOM 0 HD13 ILE A 51 54.831 -4.671 -7.055 1.00 2.95 H new ATOM 854 N ARG A 52 51.387 -7.511 -6.424 1.00 2.70 N ATOM 855 CA ARG A 52 50.136 -8.215 -6.037 1.00 2.89 C ATOM 856 C ARG A 52 50.449 -9.264 -4.972 1.00 2.74 C ATOM 857 O ARG A 52 51.219 -10.181 -5.181 1.00 2.95 O ATOM 858 CB ARG A 52 49.529 -8.893 -7.268 1.00 3.43 C ATOM 859 CG ARG A 52 48.166 -9.486 -6.904 1.00 3.60 C ATOM 860 CD ARG A 52 47.530 -10.112 -8.147 1.00 4.27 C ATOM 861 NE ARG A 52 48.305 -11.320 -8.547 1.00 4.76 N ATOM 862 CZ ARG A 52 47.771 -12.203 -9.345 1.00 5.02 C ATOM 863 NH1 ARG A 52 46.553 -12.037 -9.781 1.00 5.33 N ATOM 864 NH2 ARG A 52 48.457 -13.254 -9.707 1.00 5.19 N ATOM 0 H ARG A 52 51.650 -7.571 -7.408 1.00 2.70 H new ATOM 0 HA ARG A 52 49.423 -7.495 -5.634 1.00 2.89 H new ATOM 0 HB2 ARG A 52 49.419 -8.171 -8.077 1.00 3.43 H new ATOM 0 HB3 ARG A 52 50.194 -9.677 -7.629 1.00 3.43 H new ATOM 0 HG2 ARG A 52 48.282 -10.239 -6.124 1.00 3.60 H new ATOM 0 HG3 ARG A 52 47.516 -8.709 -6.502 1.00 3.60 H new ATOM 0 HD2 ARG A 52 46.494 -10.383 -7.941 1.00 4.27 H new ATOM 0 HD3 ARG A 52 47.515 -9.390 -8.963 1.00 4.27 H new ATOM 0 HE ARG A 52 49.253 -11.457 -8.197 1.00 4.76 H new ATOM 0 HH11 ARG A 52 46.017 -11.216 -9.498 1.00 5.33 H new ATOM 0 HH12 ARG A 52 46.136 -12.728 -10.405 1.00 5.33 H new ATOM 0 HH21 ARG A 52 49.409 -13.384 -9.366 1.00 5.19 H new ATOM 0 HH22 ARG A 52 48.040 -13.945 -10.331 1.00 5.19 H new ATOM 878 N GLY A 53 49.834 -9.127 -3.829 1.00 2.47 N ATOM 879 CA GLY A 53 50.052 -10.096 -2.723 1.00 2.39 C ATOM 880 C GLY A 53 51.172 -9.588 -1.808 1.00 2.26 C ATOM 881 O GLY A 53 51.275 -9.979 -0.663 1.00 2.34 O ATOM 0 H GLY A 53 49.181 -8.373 -3.614 1.00 2.47 H new ATOM 0 HA2 GLY A 53 49.132 -10.225 -2.152 1.00 2.39 H new ATOM 0 HA3 GLY A 53 50.315 -11.073 -3.128 1.00 2.39 H new ATOM 885 N ARG A 54 52.025 -8.733 -2.313 1.00 2.12 N ATOM 886 CA ARG A 54 53.149 -8.218 -1.478 1.00 2.09 C ATOM 887 C ARG A 54 53.362 -6.715 -1.726 1.00 1.78 C ATOM 888 O ARG A 54 53.248 -6.245 -2.840 1.00 1.75 O ATOM 889 CB ARG A 54 54.419 -8.985 -1.851 1.00 2.42 C ATOM 890 CG ARG A 54 55.555 -8.603 -0.905 1.00 2.62 C ATOM 891 CD ARG A 54 56.841 -9.299 -1.356 1.00 2.74 C ATOM 892 NE ARG A 54 56.643 -10.776 -1.333 1.00 2.95 N ATOM 893 CZ ARG A 54 57.673 -11.575 -1.426 1.00 3.27 C ATOM 894 NH1 ARG A 54 58.878 -11.081 -1.517 1.00 3.50 N ATOM 895 NH2 ARG A 54 57.497 -12.868 -1.426 1.00 3.68 N ATOM 0 H ARG A 54 51.991 -8.371 -3.266 1.00 2.12 H new ATOM 0 HA ARG A 54 52.914 -8.361 -0.423 1.00 2.09 H new ATOM 0 HB2 ARG A 54 54.235 -10.058 -1.797 1.00 2.42 H new ATOM 0 HB3 ARG A 54 54.700 -8.761 -2.880 1.00 2.42 H new ATOM 0 HG2 ARG A 54 55.694 -7.522 -0.902 1.00 2.62 H new ATOM 0 HG3 ARG A 54 55.308 -8.895 0.116 1.00 2.62 H new ATOM 0 HD2 ARG A 54 57.110 -8.973 -2.361 1.00 2.74 H new ATOM 0 HD3 ARG A 54 57.666 -9.022 -0.700 1.00 2.74 H new ATOM 0 HE ARG A 54 55.704 -11.163 -1.245 1.00 2.95 H new ATOM 0 HH11 ARG A 54 59.016 -10.070 -1.516 1.00 3.50 H new ATOM 0 HH12 ARG A 54 59.681 -11.706 -1.590 1.00 3.50 H new ATOM 0 HH21 ARG A 54 56.556 -13.255 -1.353 1.00 3.68 H new ATOM 0 HH22 ARG A 54 58.301 -13.492 -1.499 1.00 3.68 H new ATOM 909 N TRP A 55 53.704 -5.963 -0.708 1.00 1.59 N ATOM 910 CA TRP A 55 53.957 -4.504 -0.913 1.00 1.34 C ATOM 911 C TRP A 55 55.462 -4.268 -0.756 1.00 1.37 C ATOM 912 O TRP A 55 56.103 -4.896 0.063 1.00 1.44 O ATOM 913 CB TRP A 55 53.168 -3.670 0.108 1.00 1.16 C ATOM 914 CG TRP A 55 52.384 -2.645 -0.641 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.055 -2.696 -0.878 1.00 1.31 C ATOM 916 CD2 TRP A 55 52.870 -1.437 -1.278 1.00 0.87 C ATOM 917 NE1 TRP A 55 50.702 -1.605 -1.659 1.00 1.25 N ATOM 918 CE2 TRP A 55 51.790 -0.796 -1.926 1.00 0.96 C ATOM 919 CE3 TRP A 55 54.136 -0.844 -1.362 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.976 0.390 -2.640 1.00 0.88 C ATOM 921 CZ3 TRP A 55 54.312 0.345 -2.067 1.00 0.84 C ATOM 922 CH2 TRP A 55 53.244 0.959 -2.703 1.00 0.80 C ATOM 0 H TRP A 55 53.818 -6.294 0.250 1.00 1.59 H new ATOM 0 HA TRP A 55 53.628 -4.198 -1.906 1.00 1.34 H new ATOM 0 HB2 TRP A 55 52.503 -4.309 0.689 1.00 1.16 H new ATOM 0 HB3 TRP A 55 53.846 -3.190 0.814 1.00 1.16 H new ATOM 0 HD1 TRP A 55 50.380 -3.459 -0.519 1.00 1.31 H new ATOM 0 HE1 TRP A 55 49.756 -1.423 -1.995 1.00 1.25 H new ATOM 0 HE3 TRP A 55 54.981 -1.311 -0.878 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 51.142 0.861 -3.139 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 55.293 0.794 -2.119 1.00 0.84 H new ATOM 0 HH2 TRP A 55 53.396 1.879 -3.247 1.00 0.80 H new ATOM 933 N THR A 56 56.054 -3.410 -1.555 1.00 1.42 N ATOM 934 CA THR A 56 57.529 -3.221 -1.437 1.00 1.64 C ATOM 935 C THR A 56 57.914 -1.755 -1.254 1.00 1.58 C ATOM 936 O THR A 56 57.160 -0.842 -1.548 1.00 1.54 O ATOM 937 CB THR A 56 58.207 -3.784 -2.690 1.00 1.95 C ATOM 938 OG1 THR A 56 57.937 -2.940 -3.793 1.00 2.97 O ATOM 939 CG2 THR A 56 57.672 -5.188 -2.978 1.00 2.51 C ATOM 0 H THR A 56 55.589 -2.846 -2.267 1.00 1.42 H new ATOM 0 HA THR A 56 57.865 -3.754 -0.548 1.00 1.64 H new ATOM 0 HB THR A 56 59.283 -3.835 -2.526 1.00 1.95 H new ATOM 0 HG1 THR A 56 57.012 -2.621 -3.742 1.00 2.97 H new ATOM 0 HG21 THR A 56 58.156 -5.586 -3.870 1.00 2.51 H new ATOM 0 HG22 THR A 56 57.883 -5.839 -2.130 1.00 2.51 H new ATOM 0 HG23 THR A 56 56.595 -5.141 -3.140 1.00 2.51 H new ATOM 947 N GLY A 57 59.110 -1.541 -0.775 1.00 1.68 N ATOM 948 CA GLY A 57 59.616 -0.161 -0.553 1.00 1.73 C ATOM 949 C GLY A 57 60.663 -0.195 0.565 1.00 1.86 C ATOM 950 O GLY A 57 61.835 0.029 0.338 1.00 2.16 O ATOM 0 H GLY A 57 59.767 -2.280 -0.525 1.00 1.68 H new ATOM 0 HA2 GLY A 57 60.055 0.232 -1.470 1.00 1.73 H new ATOM 0 HA3 GLY A 57 58.795 0.503 -0.282 1.00 1.73 H new ATOM 954 N ARG A 58 60.248 -0.479 1.771 1.00 2.24 N ATOM 955 CA ARG A 58 61.217 -0.534 2.906 1.00 2.55 C ATOM 956 C ARG A 58 62.337 -1.510 2.680 1.00 1.60 C ATOM 957 O ARG A 58 63.482 -1.249 2.993 1.00 1.78 O ATOM 958 CB ARG A 58 60.496 -1.041 4.132 1.00 3.48 C ATOM 959 CG ARG A 58 61.508 -1.144 5.284 1.00 3.78 C ATOM 960 CD ARG A 58 60.846 -1.751 6.503 1.00 4.78 C ATOM 961 NE ARG A 58 59.613 -0.986 6.941 1.00 5.18 N ATOM 962 CZ ARG A 58 59.368 0.268 6.593 1.00 4.98 C ATOM 963 NH1 ARG A 58 60.278 1.018 6.050 1.00 4.52 N ATOM 964 NH2 ARG A 58 58.201 0.799 6.856 1.00 5.42 N ATOM 0 H ARG A 58 59.279 -0.676 2.020 1.00 2.24 H new ATOM 0 HA ARG A 58 61.621 0.473 3.011 1.00 2.55 H new ATOM 0 HB2 ARG A 58 59.684 -0.365 4.400 1.00 3.48 H new ATOM 0 HB3 ARG A 58 60.048 -2.015 3.933 1.00 3.48 H new ATOM 0 HG2 ARG A 58 62.357 -1.755 4.979 1.00 3.78 H new ATOM 0 HG3 ARG A 58 61.898 -0.155 5.526 1.00 3.78 H new ATOM 0 HD2 ARG A 58 60.570 -2.783 6.286 1.00 4.78 H new ATOM 0 HD3 ARG A 58 61.562 -1.779 7.324 1.00 4.78 H new ATOM 0 HE ARG A 58 58.935 -1.463 7.536 1.00 5.18 H new ATOM 0 HH11 ARG A 58 61.212 0.645 5.881 1.00 4.52 H new ATOM 0 HH12 ARG A 58 60.059 1.980 5.793 1.00 4.52 H new ATOM 0 HH21 ARG A 58 57.484 0.247 7.327 1.00 5.42 H new ATOM 0 HH22 ARG A 58 58.008 1.765 6.590 1.00 5.42 H new ATOM 978 N CYS A 59 62.018 -2.654 2.210 1.00 1.23 N ATOM 979 CA CYS A 59 63.063 -3.662 2.050 1.00 1.33 C ATOM 980 C CYS A 59 64.062 -3.189 1.014 1.00 1.72 C ATOM 981 O CYS A 59 65.231 -3.531 1.048 1.00 2.10 O ATOM 982 CB CYS A 59 62.428 -4.963 1.658 1.00 1.78 C ATOM 983 SG CYS A 59 63.474 -6.297 2.286 1.00 1.81 S ATOM 0 H CYS A 59 61.080 -2.938 1.929 1.00 1.23 H new ATOM 0 HA CYS A 59 63.600 -3.813 2.986 1.00 1.33 H new ATOM 0 HB2 CYS A 59 61.423 -5.038 2.073 1.00 1.78 H new ATOM 0 HB3 CYS A 59 62.332 -5.030 0.574 1.00 1.78 H new ATOM 0 HG CYS A 59 63.337 -6.385 3.576 1.00 1.81 H new ATOM 988 N MET A 60 63.622 -2.384 0.097 1.00 2.25 N ATOM 989 CA MET A 60 64.575 -1.885 -0.921 1.00 2.82 C ATOM 990 C MET A 60 65.705 -1.193 -0.170 1.00 2.49 C ATOM 991 O MET A 60 66.863 -1.299 -0.526 1.00 2.60 O ATOM 992 CB MET A 60 63.874 -0.887 -1.844 1.00 3.75 C ATOM 993 CG MET A 60 62.795 -1.612 -2.649 1.00 4.44 C ATOM 994 SD MET A 60 62.053 -0.463 -3.835 1.00 5.37 S ATOM 995 CE MET A 60 60.777 -1.580 -4.466 1.00 5.65 C ATOM 0 H MET A 60 62.661 -2.054 0.008 1.00 2.25 H new ATOM 0 HA MET A 60 64.957 -2.702 -1.533 1.00 2.82 H new ATOM 0 HB2 MET A 60 63.428 -0.084 -1.258 1.00 3.75 H new ATOM 0 HB3 MET A 60 64.598 -0.427 -2.517 1.00 3.75 H new ATOM 0 HG2 MET A 60 63.228 -2.464 -3.174 1.00 4.44 H new ATOM 0 HG3 MET A 60 62.030 -2.005 -1.980 1.00 4.44 H new ATOM 0 HE1 MET A 60 60.779 -1.557 -5.556 1.00 5.65 H new ATOM 0 HE2 MET A 60 60.980 -2.595 -4.124 1.00 5.65 H new ATOM 0 HE3 MET A 60 59.801 -1.262 -4.099 1.00 5.65 H new