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 -174:sc= -6.61! USER MOD Set 1.2: A 28 ASN : amide:sc= -14.1! C(o=-33!,f=-37!) USER MOD Set 1.3: A 29 CYS SG : rot -83:sc= -5.78! USER MOD Set 1.4: A 59 CYS SG : rot 74:sc= -6.78! USER MOD Set 2.1: A 4 TYR OH : rot 136:sc= -6.08! USER MOD Set 2.2: A 10 THR OG1 : rot 150:sc= -1.66! USER MOD Set 2.3: A 15 TYR OH : rot 160:sc= -3.64! USER MOD Set 3.1: A 5 SER OG : rot 112:sc= -1.7! USER MOD Set 3.2: A 7 TYR OH : rot 30:sc= -4.31! USER MOD Set 3.3: A 49 HIS : no HE2:sc= -3.18! C(o=-9.2!,f=-10!) USER MOD Single : A 3 SER OG : rot 25:sc= 0.194 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.42) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -103:sc= -3.98! (180deg=-6.73!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -5.81! C(o=-6.8!,f=-5.8!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 97:sc= 0.362 USER MOD Single : A 38 LYS NZ :NH3+ 165:sc= -5.01! (180deg=-5.6!) USER MOD Single : A 39 GLN :FLIP amide:sc= -2.52! C(o=-4.7!,f=-2.5!) USER MOD Single : A 41 HIS : no HE2:sc= -19.4! C(o=-19!,f=-22!) USER MOD Single : A 44 LYS NZ :NH3+ -110:sc= -1.64! (180deg=-6.27!) USER MOD Single : A 45 LYS NZ :NH3+ -163:sc= -0.0287 (180deg=-0.476) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -5.37! C(o=-5.4!,f=-7.5!) USER MOD Single : A 56 THR OG1 : rot -37:sc= -1.67! USER MOD Single : A 60 MET CE :methyl -153:sc= -0.182 (180deg=-1.43!) USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 52.172 -3.398 -11.069 1.00 2.20 N ATOM 29 CA SER A 3 50.773 -3.728 -10.688 1.00 2.14 C ATOM 30 C SER A 3 50.167 -2.530 -9.969 1.00 2.06 C ATOM 31 O SER A 3 49.088 -2.077 -10.295 1.00 2.37 O ATOM 32 CB SER A 3 50.765 -4.926 -9.740 1.00 2.93 C ATOM 33 OG SER A 3 51.474 -6.003 -10.333 1.00 3.02 O ATOM 0 HA SER A 3 50.198 -3.968 -11.582 1.00 2.14 H new ATOM 0 HB2 SER A 3 51.224 -4.654 -8.789 1.00 2.93 H new ATOM 0 HB3 SER A 3 49.740 -5.226 -9.525 1.00 2.93 H new ATOM 0 HG SER A 3 52.123 -5.652 -10.977 1.00 3.02 H new ATOM 39 N TYR A 4 50.872 -1.982 -9.012 1.00 1.78 N ATOM 40 CA TYR A 4 50.343 -0.786 -8.312 1.00 1.89 C ATOM 41 C TYR A 4 51.469 -0.096 -7.525 1.00 1.54 C ATOM 42 O TYR A 4 52.417 -0.728 -7.107 1.00 1.32 O ATOM 43 CB TYR A 4 49.194 -1.204 -7.396 1.00 2.08 C ATOM 44 CG TYR A 4 48.593 0.027 -6.786 1.00 1.84 C ATOM 45 CD1 TYR A 4 47.676 0.784 -7.518 1.00 2.21 C ATOM 46 CD2 TYR A 4 48.967 0.422 -5.502 1.00 1.60 C ATOM 47 CE1 TYR A 4 47.125 1.941 -6.962 1.00 2.50 C ATOM 48 CE2 TYR A 4 48.421 1.580 -4.944 1.00 1.77 C ATOM 49 CZ TYR A 4 47.497 2.341 -5.673 1.00 2.32 C ATOM 50 OH TYR A 4 46.959 3.489 -5.128 1.00 2.85 O ATOM 0 H TYR A 4 51.782 -2.312 -8.691 1.00 1.78 H new ATOM 0 HA TYR A 4 49.960 -0.069 -9.038 1.00 1.89 H new ATOM 0 HB2 TYR A 4 48.440 -1.752 -7.961 1.00 2.08 H new ATOM 0 HB3 TYR A 4 49.557 -1.874 -6.616 1.00 2.08 H new ATOM 0 HD1 TYR A 4 47.393 0.475 -8.513 1.00 2.21 H new ATOM 0 HD2 TYR A 4 49.677 -0.166 -4.940 1.00 1.60 H new ATOM 0 HE1 TYR A 4 46.413 2.526 -7.526 1.00 2.50 H new ATOM 0 HE2 TYR A 4 48.711 1.889 -3.951 1.00 1.77 H new ATOM 0 HH TYR A 4 46.702 3.320 -4.197 1.00 2.85 H new ATOM 60 N SER A 5 51.380 1.192 -7.314 1.00 1.61 N ATOM 61 CA SER A 5 52.448 1.891 -6.533 1.00 1.32 C ATOM 62 C SER A 5 51.919 3.209 -5.952 1.00 1.17 C ATOM 63 O SER A 5 50.970 3.779 -6.454 1.00 1.32 O ATOM 64 CB SER A 5 53.627 2.158 -7.451 1.00 1.57 C ATOM 65 OG SER A 5 53.248 3.099 -8.444 1.00 1.92 O ATOM 0 H SER A 5 50.621 1.787 -7.645 1.00 1.61 H new ATOM 0 HA SER A 5 52.761 1.260 -5.701 1.00 1.32 H new ATOM 0 HB2 SER A 5 54.471 2.540 -6.876 1.00 1.57 H new ATOM 0 HB3 SER A 5 53.954 1.230 -7.920 1.00 1.57 H new ATOM 0 HG SER A 5 53.727 3.941 -8.297 1.00 1.92 H new ATOM 71 N LEU A 6 52.547 3.723 -4.921 1.00 0.99 N ATOM 72 CA LEU A 6 52.091 5.030 -4.353 1.00 0.94 C ATOM 73 C LEU A 6 53.118 6.124 -4.657 1.00 0.98 C ATOM 74 O LEU A 6 54.301 5.961 -4.436 1.00 1.08 O ATOM 75 CB LEU A 6 51.900 4.910 -2.839 1.00 0.98 C ATOM 76 CG LEU A 6 50.873 3.818 -2.536 1.00 1.16 C ATOM 77 CD1 LEU A 6 50.630 3.746 -1.025 1.00 1.73 C ATOM 78 CD2 LEU A 6 49.563 4.170 -3.241 1.00 1.74 C ATOM 0 H LEU A 6 53.348 3.299 -4.453 1.00 0.99 H new ATOM 0 HA LEU A 6 51.139 5.296 -4.813 1.00 0.94 H new ATOM 0 HB2 LEU A 6 52.850 4.673 -2.360 1.00 0.98 H new ATOM 0 HB3 LEU A 6 51.565 5.862 -2.428 1.00 0.98 H new ATOM 0 HG LEU A 6 51.242 2.854 -2.887 1.00 1.16 H new ATOM 0 HD11 LEU A 6 49.898 2.967 -0.811 1.00 1.73 H new ATOM 0 HD12 LEU A 6 51.566 3.514 -0.517 1.00 1.73 H new ATOM 0 HD13 LEU A 6 50.253 4.706 -0.671 1.00 1.73 H new ATOM 0 HD21 LEU A 6 48.820 3.400 -3.034 1.00 1.74 H new ATOM 0 HD22 LEU A 6 49.200 5.131 -2.876 1.00 1.74 H new ATOM 0 HD23 LEU A 6 49.733 4.231 -4.316 1.00 1.74 H new ATOM 90 N TYR A 7 52.661 7.248 -5.136 1.00 1.12 N ATOM 91 CA TYR A 7 53.579 8.382 -5.434 1.00 1.30 C ATOM 92 C TYR A 7 52.828 9.688 -5.162 1.00 1.41 C ATOM 93 O TYR A 7 53.186 10.732 -5.669 1.00 1.76 O ATOM 94 CB TYR A 7 53.986 8.364 -6.913 1.00 1.43 C ATOM 95 CG TYR A 7 54.541 7.012 -7.298 1.00 2.38 C ATOM 96 CD1 TYR A 7 55.527 6.396 -6.518 1.00 3.10 C ATOM 97 CD2 TYR A 7 54.060 6.375 -8.447 1.00 2.91 C ATOM 98 CE1 TYR A 7 56.027 5.140 -6.890 1.00 4.10 C ATOM 99 CE2 TYR A 7 54.561 5.125 -8.819 1.00 3.92 C ATOM 100 CZ TYR A 7 55.543 4.506 -8.040 1.00 4.45 C ATOM 101 OH TYR A 7 56.038 3.271 -8.407 1.00 5.51 O ATOM 0 H TYR A 7 51.678 7.431 -5.336 1.00 1.12 H new ATOM 0 HA TYR A 7 54.471 8.297 -4.813 1.00 1.30 H new ATOM 0 HB2 TYR A 7 53.123 8.599 -7.536 1.00 1.43 H new ATOM 0 HB3 TYR A 7 54.733 9.136 -7.099 1.00 1.43 H new ATOM 0 HD1 TYR A 7 55.902 6.887 -5.632 1.00 3.10 H new ATOM 0 HD2 TYR A 7 53.299 6.851 -9.048 1.00 2.91 H new ATOM 0 HE1 TYR A 7 56.786 4.662 -6.289 1.00 4.10 H new ATOM 0 HE2 TYR A 7 54.190 4.637 -9.708 1.00 3.92 H new ATOM 0 HH TYR A 7 56.313 2.778 -7.606 1.00 5.51 H new ATOM 111 N GLY A 8 51.744 9.635 -4.432 1.00 1.34 N ATOM 112 CA GLY A 8 50.941 10.859 -4.212 1.00 1.60 C ATOM 113 C GLY A 8 49.799 10.784 -5.215 1.00 1.56 C ATOM 114 O GLY A 8 48.839 11.525 -5.158 1.00 1.60 O ATOM 0 H GLY A 8 51.386 8.793 -3.981 1.00 1.34 H new ATOM 0 HA2 GLY A 8 50.563 10.902 -3.190 1.00 1.60 H new ATOM 0 HA3 GLY A 8 51.542 11.755 -4.368 1.00 1.60 H new ATOM 118 N THR A 9 49.892 9.830 -6.111 1.00 1.92 N ATOM 119 CA THR A 9 48.808 9.617 -7.105 1.00 2.21 C ATOM 120 C THR A 9 47.551 9.325 -6.307 1.00 1.83 C ATOM 121 O THR A 9 46.463 9.762 -6.626 1.00 1.99 O ATOM 122 CB THR A 9 49.150 8.422 -7.998 1.00 2.96 C ATOM 123 OG1 THR A 9 50.429 8.620 -8.582 1.00 3.33 O ATOM 124 CG2 THR A 9 48.099 8.289 -9.102 1.00 3.88 C ATOM 0 H THR A 9 50.681 9.188 -6.192 1.00 1.92 H new ATOM 0 HA THR A 9 48.677 10.488 -7.747 1.00 2.21 H new ATOM 0 HB THR A 9 49.160 7.512 -7.398 1.00 2.96 H new ATOM 0 HG1 THR A 9 50.650 7.855 -9.153 1.00 3.33 H new ATOM 0 HG21 THR A 9 48.344 7.438 -9.737 1.00 3.88 H new ATOM 0 HG22 THR A 9 47.117 8.136 -8.653 1.00 3.88 H new ATOM 0 HG23 THR A 9 48.086 9.198 -9.703 1.00 3.88 H new ATOM 132 N THR A 10 47.727 8.608 -5.234 1.00 1.84 N ATOM 133 CA THR A 10 46.595 8.285 -4.341 1.00 1.81 C ATOM 134 C THR A 10 46.909 8.932 -2.998 1.00 1.49 C ATOM 135 O THR A 10 48.036 9.298 -2.729 1.00 2.12 O ATOM 136 CB THR A 10 46.469 6.770 -4.172 1.00 2.52 C ATOM 137 OG1 THR A 10 47.502 6.303 -3.316 1.00 3.25 O ATOM 138 CG2 THR A 10 46.589 6.089 -5.536 1.00 2.83 C ATOM 0 H THR A 10 48.626 8.228 -4.938 1.00 1.84 H new ATOM 0 HA THR A 10 45.654 8.652 -4.751 1.00 1.81 H new ATOM 0 HB THR A 10 45.499 6.534 -3.735 1.00 2.52 H new ATOM 0 HG1 THR A 10 47.191 5.510 -2.831 1.00 3.25 H new ATOM 0 HG21 THR A 10 46.499 5.010 -5.413 1.00 2.83 H new ATOM 0 HG22 THR A 10 45.796 6.447 -6.192 1.00 2.83 H new ATOM 0 HG23 THR A 10 47.558 6.324 -5.976 1.00 2.83 H new ATOM 146 N LEU A 11 45.934 9.120 -2.174 1.00 1.04 N ATOM 147 CA LEU A 11 46.192 9.796 -0.878 1.00 1.34 C ATOM 148 C LEU A 11 46.312 8.807 0.281 1.00 1.22 C ATOM 149 O LEU A 11 45.690 7.764 0.313 1.00 1.32 O ATOM 150 CB LEU A 11 45.084 10.799 -0.625 1.00 1.96 C ATOM 151 CG LEU A 11 45.026 11.758 -1.813 1.00 2.55 C ATOM 152 CD1 LEU A 11 43.929 12.799 -1.584 1.00 3.16 C ATOM 153 CD2 LEU A 11 46.374 12.473 -1.940 1.00 3.40 C ATOM 0 H LEU A 11 44.967 8.837 -2.336 1.00 1.04 H new ATOM 0 HA LEU A 11 47.152 10.308 -0.939 1.00 1.34 H new ATOM 0 HB2 LEU A 11 44.129 10.288 -0.503 1.00 1.96 H new ATOM 0 HB3 LEU A 11 45.272 11.348 0.298 1.00 1.96 H new ATOM 0 HG LEU A 11 44.809 11.198 -2.723 1.00 2.55 H new ATOM 0 HD11 LEU A 11 43.891 13.481 -2.434 1.00 3.16 H new ATOM 0 HD12 LEU A 11 42.967 12.297 -1.479 1.00 3.16 H new ATOM 0 HD13 LEU A 11 44.146 13.362 -0.676 1.00 3.16 H new ATOM 0 HD21 LEU A 11 46.343 13.160 -2.786 1.00 3.40 H new ATOM 0 HD22 LEU A 11 46.577 13.031 -1.026 1.00 3.40 H new ATOM 0 HD23 LEU A 11 47.162 11.737 -2.099 1.00 3.40 H new ATOM 165 N GLU A 12 47.132 9.159 1.229 1.00 1.29 N ATOM 166 CA GLU A 12 47.372 8.307 2.427 1.00 1.43 C ATOM 167 C GLU A 12 46.068 7.953 3.143 1.00 1.25 C ATOM 168 O GLU A 12 45.964 6.915 3.763 1.00 1.35 O ATOM 169 CB GLU A 12 48.245 9.105 3.397 1.00 1.83 C ATOM 170 CG GLU A 12 48.595 8.252 4.615 1.00 2.39 C ATOM 171 CD GLU A 12 49.369 9.107 5.619 1.00 2.95 C ATOM 172 OE1 GLU A 12 49.587 10.273 5.329 1.00 3.41 O ATOM 173 OE2 GLU A 12 49.720 8.590 6.666 1.00 3.44 O ATOM 0 H GLU A 12 47.663 10.030 1.223 1.00 1.29 H new ATOM 0 HA GLU A 12 47.848 7.380 2.107 1.00 1.43 H new ATOM 0 HB2 GLU A 12 49.157 9.428 2.895 1.00 1.83 H new ATOM 0 HB3 GLU A 12 47.720 10.006 3.714 1.00 1.83 H new ATOM 0 HG2 GLU A 12 47.687 7.862 5.075 1.00 2.39 H new ATOM 0 HG3 GLU A 12 49.194 7.393 4.313 1.00 2.39 H new ATOM 180 N GLN A 13 45.094 8.816 3.124 1.00 1.20 N ATOM 181 CA GLN A 13 43.844 8.515 3.877 1.00 1.39 C ATOM 182 C GLN A 13 43.195 7.201 3.420 1.00 1.34 C ATOM 183 O GLN A 13 42.687 6.458 4.236 1.00 1.55 O ATOM 184 CB GLN A 13 42.851 9.660 3.675 1.00 1.50 C ATOM 185 CG GLN A 13 43.442 10.951 4.241 1.00 2.12 C ATOM 186 CD GLN A 13 43.745 10.764 5.728 1.00 2.73 C ATOM 187 OE1 GLN A 13 42.901 10.319 6.480 1.00 3.27 O ATOM 188 NE2 GLN A 13 44.923 11.085 6.188 1.00 3.09 N ATOM 0 H GLN A 13 45.106 9.707 2.627 1.00 1.20 H new ATOM 0 HA GLN A 13 44.107 8.408 4.930 1.00 1.39 H new ATOM 0 HB2 GLN A 13 42.631 9.782 2.614 1.00 1.50 H new ATOM 0 HB3 GLN A 13 41.908 9.430 4.172 1.00 1.50 H new ATOM 0 HG2 GLN A 13 44.353 11.213 3.703 1.00 2.12 H new ATOM 0 HG3 GLN A 13 42.742 11.775 4.102 1.00 2.12 H new ATOM 0 HE21 GLN A 13 45.632 11.459 5.557 1.00 3.09 H new ATOM 0 HE22 GLN A 13 45.135 10.962 7.178 1.00 3.09 H new ATOM 197 N GLN A 14 43.184 6.884 2.150 1.00 1.19 N ATOM 198 CA GLN A 14 42.535 5.596 1.756 1.00 1.32 C ATOM 199 C GLN A 14 43.296 4.416 2.371 1.00 1.27 C ATOM 200 O GLN A 14 42.717 3.535 2.973 1.00 1.40 O ATOM 201 CB GLN A 14 42.547 5.467 0.232 1.00 1.43 C ATOM 202 CG GLN A 14 41.748 4.229 -0.178 1.00 2.00 C ATOM 203 CD GLN A 14 41.725 4.120 -1.703 1.00 2.08 C ATOM 204 OE1 GLN A 14 42.167 5.016 -2.394 1.00 2.47 O ATOM 205 NE2 GLN A 14 41.224 3.053 -2.261 1.00 2.41 N ATOM 0 H GLN A 14 43.581 7.439 1.392 1.00 1.19 H new ATOM 0 HA GLN A 14 41.507 5.588 2.119 1.00 1.32 H new ATOM 0 HB2 GLN A 14 42.116 6.359 -0.223 1.00 1.43 H new ATOM 0 HB3 GLN A 14 43.572 5.388 -0.130 1.00 1.43 H new ATOM 0 HG2 GLN A 14 42.196 3.334 0.255 1.00 2.00 H new ATOM 0 HG3 GLN A 14 40.731 4.295 0.208 1.00 2.00 H new ATOM 0 HE21 GLN A 14 40.853 2.301 -1.681 1.00 2.41 H new ATOM 0 HE22 GLN A 14 41.203 2.971 -3.277 1.00 2.41 H new ATOM 214 N TYR A 15 44.595 4.416 2.243 1.00 1.24 N ATOM 215 CA TYR A 15 45.430 3.332 2.835 1.00 1.27 C ATOM 216 C TYR A 15 45.475 3.466 4.360 1.00 1.26 C ATOM 217 O TYR A 15 45.619 2.498 5.075 1.00 1.31 O ATOM 218 CB TYR A 15 46.850 3.434 2.265 1.00 1.44 C ATOM 219 CG TYR A 15 46.818 3.148 0.780 1.00 1.67 C ATOM 220 CD1 TYR A 15 46.374 4.129 -0.115 1.00 1.90 C ATOM 221 CD2 TYR A 15 47.199 1.886 0.299 1.00 2.06 C ATOM 222 CE1 TYR A 15 46.319 3.852 -1.486 1.00 2.17 C ATOM 223 CE2 TYR A 15 47.138 1.610 -1.069 1.00 2.42 C ATOM 224 CZ TYR A 15 46.700 2.591 -1.961 1.00 2.33 C ATOM 225 OH TYR A 15 46.639 2.314 -3.310 1.00 2.73 O ATOM 0 H TYR A 15 45.121 5.134 1.745 1.00 1.24 H new ATOM 0 HA TYR A 15 44.996 2.364 2.586 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.256 4.429 2.446 1.00 1.44 H new ATOM 0 HB3 TYR A 15 47.508 2.725 2.769 1.00 1.44 H new ATOM 0 HD1 TYR A 15 46.074 5.099 0.252 1.00 1.90 H new ATOM 0 HD2 TYR A 15 47.540 1.127 0.988 1.00 2.06 H new ATOM 0 HE1 TYR A 15 45.983 4.611 -2.177 1.00 2.17 H new ATOM 0 HE2 TYR A 15 47.430 0.637 -1.437 1.00 2.42 H new ATOM 0 HH TYR A 15 47.220 1.552 -3.514 1.00 2.73 H new ATOM 235 N ASN A 16 45.398 4.671 4.856 1.00 1.33 N ATOM 236 CA ASN A 16 45.503 4.894 6.330 1.00 1.57 C ATOM 237 C ASN A 16 44.500 4.051 7.118 1.00 1.70 C ATOM 238 O ASN A 16 44.830 3.519 8.160 1.00 1.98 O ATOM 239 CB ASN A 16 45.242 6.373 6.623 1.00 1.71 C ATOM 240 CG ASN A 16 45.511 6.660 8.102 1.00 2.09 C ATOM 241 OD1 ASN A 16 44.590 6.818 8.878 1.00 2.49 O ATOM 242 ND2 ASN A 16 46.741 6.736 8.529 1.00 2.39 N ATOM 0 H ASN A 16 45.266 5.517 4.301 1.00 1.33 H new ATOM 0 HA ASN A 16 46.504 4.597 6.642 1.00 1.57 H new ATOM 0 HB2 ASN A 16 45.883 6.996 5.999 1.00 1.71 H new ATOM 0 HB3 ASN A 16 44.211 6.627 6.375 1.00 1.71 H new ATOM 0 HD21 ASN A 16 46.928 6.928 9.513 1.00 2.39 H new ATOM 0 HD22 ASN A 16 47.516 6.604 7.879 1.00 2.39 H new ATOM 249 N LYS A 17 43.288 3.914 6.667 1.00 1.65 N ATOM 250 CA LYS A 17 42.330 3.095 7.463 1.00 1.91 C ATOM 251 C LYS A 17 42.732 1.615 7.420 1.00 1.91 C ATOM 252 O LYS A 17 42.945 0.998 8.443 1.00 2.07 O ATOM 253 CB LYS A 17 40.871 3.249 6.983 1.00 2.06 C ATOM 254 CG LYS A 17 40.745 4.255 5.823 1.00 2.31 C ATOM 255 CD LYS A 17 39.545 3.884 4.937 1.00 2.88 C ATOM 256 CE LYS A 17 38.349 3.478 5.802 1.00 3.41 C ATOM 257 NZ LYS A 17 38.317 4.309 7.039 1.00 4.14 N ATOM 0 H LYS A 17 42.923 4.320 5.806 1.00 1.65 H new ATOM 0 HA LYS A 17 42.378 3.465 8.487 1.00 1.91 H new ATOM 0 HB2 LYS A 17 40.491 2.279 6.664 1.00 2.06 H new ATOM 0 HB3 LYS A 17 40.249 3.577 7.816 1.00 2.06 H new ATOM 0 HG2 LYS A 17 40.619 5.264 6.217 1.00 2.31 H new ATOM 0 HG3 LYS A 17 41.660 4.256 5.230 1.00 2.31 H new ATOM 0 HD2 LYS A 17 39.275 4.731 4.306 1.00 2.88 H new ATOM 0 HD3 LYS A 17 39.816 3.064 4.272 1.00 2.88 H new ATOM 0 HE2 LYS A 17 37.423 3.607 5.242 1.00 3.41 H new ATOM 0 HE3 LYS A 17 38.419 2.422 6.064 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 38.671 3.751 7.842 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 38.917 5.148 6.909 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 37.340 4.609 7.231 1.00 4.14 H new ATOM 271 N PRO A 18 42.801 1.040 6.246 1.00 1.84 N ATOM 272 CA PRO A 18 43.141 -0.394 6.063 1.00 1.88 C ATOM 273 C PRO A 18 44.643 -0.702 5.979 1.00 1.58 C ATOM 274 O PRO A 18 45.019 -1.850 5.861 1.00 1.56 O ATOM 275 CB PRO A 18 42.480 -0.720 4.729 1.00 2.12 C ATOM 276 CG PRO A 18 42.607 0.534 3.937 1.00 2.10 C ATOM 277 CD PRO A 18 42.571 1.687 4.943 1.00 1.89 C ATOM 0 HA PRO A 18 42.806 -0.979 6.919 1.00 1.88 H new ATOM 0 HB2 PRO A 18 42.976 -1.555 4.233 1.00 2.12 H new ATOM 0 HB3 PRO A 18 41.436 -1.002 4.861 1.00 2.12 H new ATOM 0 HG2 PRO A 18 43.538 0.542 3.370 1.00 2.10 H new ATOM 0 HG3 PRO A 18 41.794 0.622 3.216 1.00 2.10 H new ATOM 0 HD2 PRO A 18 43.340 2.429 4.726 1.00 1.89 H new ATOM 0 HD3 PRO A 18 41.612 2.205 4.920 1.00 1.89 H new ATOM 285 N LEU A 19 45.519 0.269 5.986 1.00 1.43 N ATOM 286 CA LEU A 19 46.949 -0.110 5.819 1.00 1.25 C ATOM 287 C LEU A 19 47.249 -1.262 6.769 1.00 1.32 C ATOM 288 O LEU A 19 47.850 -2.242 6.375 1.00 1.27 O ATOM 289 CB LEU A 19 47.883 1.080 6.087 1.00 1.40 C ATOM 290 CG LEU A 19 49.327 0.671 5.778 1.00 1.32 C ATOM 291 CD1 LEU A 19 49.447 0.325 4.292 1.00 1.79 C ATOM 292 CD2 LEU A 19 50.262 1.847 6.068 1.00 1.62 C ATOM 0 H LEU A 19 45.319 1.263 6.095 1.00 1.43 H new ATOM 0 HA LEU A 19 47.125 -0.419 4.789 1.00 1.25 H new ATOM 0 HB2 LEU A 19 47.594 1.930 5.469 1.00 1.40 H new ATOM 0 HB3 LEU A 19 47.797 1.397 7.126 1.00 1.40 H new ATOM 0 HG LEU A 19 49.595 -0.188 6.393 1.00 1.32 H new ATOM 0 HD11 LEU A 19 50.473 0.033 4.068 1.00 1.79 H new ATOM 0 HD12 LEU A 19 48.775 -0.500 4.055 1.00 1.79 H new ATOM 0 HD13 LEU A 19 49.178 1.195 3.693 1.00 1.79 H new ATOM 0 HD21 LEU A 19 51.290 1.557 5.849 1.00 1.62 H new ATOM 0 HD22 LEU A 19 49.983 2.696 5.444 1.00 1.62 H new ATOM 0 HD23 LEU A 19 50.180 2.126 7.118 1.00 1.62 H new ATOM 304 N SER A 20 46.778 -1.224 7.985 1.00 1.56 N ATOM 305 CA SER A 20 47.007 -2.410 8.847 1.00 1.73 C ATOM 306 C SER A 20 46.309 -3.581 8.148 1.00 1.83 C ATOM 307 O SER A 20 46.822 -4.679 8.058 1.00 2.08 O ATOM 308 CB SER A 20 46.390 -2.183 10.228 1.00 2.27 C ATOM 309 OG SER A 20 46.901 -0.975 10.777 1.00 2.30 O ATOM 0 H SER A 20 46.262 -0.451 8.406 1.00 1.56 H new ATOM 0 HA SER A 20 48.071 -2.602 8.988 1.00 1.73 H new ATOM 0 HB2 SER A 20 45.304 -2.130 10.150 1.00 2.27 H new ATOM 0 HB3 SER A 20 46.622 -3.021 10.885 1.00 2.27 H new ATOM 0 HG SER A 20 46.507 -0.825 11.662 1.00 2.30 H new ATOM 315 N ASP A 21 45.143 -3.309 7.609 1.00 1.81 N ATOM 316 CA ASP A 21 44.368 -4.336 6.849 1.00 2.15 C ATOM 317 C ASP A 21 45.145 -4.728 5.590 1.00 2.03 C ATOM 318 O ASP A 21 45.067 -5.845 5.118 1.00 2.38 O ATOM 319 CB ASP A 21 42.993 -3.781 6.457 1.00 2.61 C ATOM 320 CG ASP A 21 42.159 -3.544 7.716 1.00 2.82 C ATOM 321 OD1 ASP A 21 42.555 -4.024 8.764 1.00 3.16 O ATOM 322 OD2 ASP A 21 41.136 -2.885 7.610 1.00 3.21 O ATOM 0 H ASP A 21 44.689 -2.398 7.667 1.00 1.81 H new ATOM 0 HA ASP A 21 44.224 -5.214 7.479 1.00 2.15 H new ATOM 0 HB2 ASP A 21 43.110 -2.849 5.905 1.00 2.61 H new ATOM 0 HB3 ASP A 21 42.482 -4.481 5.796 1.00 2.61 H new ATOM 327 N LEU A 22 45.865 -3.795 5.023 1.00 1.80 N ATOM 328 CA LEU A 22 46.620 -4.079 3.769 1.00 1.92 C ATOM 329 C LEU A 22 47.844 -4.941 4.087 1.00 1.93 C ATOM 330 O LEU A 22 48.411 -4.879 5.160 1.00 2.59 O ATOM 331 CB LEU A 22 47.081 -2.758 3.140 1.00 2.04 C ATOM 332 CG LEU A 22 45.882 -1.829 2.910 1.00 1.87 C ATOM 333 CD1 LEU A 22 46.361 -0.532 2.277 1.00 1.73 C ATOM 334 CD2 LEU A 22 44.881 -2.485 1.962 1.00 2.02 C ATOM 0 H LEU A 22 45.962 -2.844 5.378 1.00 1.80 H new ATOM 0 HA LEU A 22 45.972 -4.612 3.072 1.00 1.92 H new ATOM 0 HB2 LEU A 22 47.807 -2.271 3.791 1.00 2.04 H new ATOM 0 HB3 LEU A 22 47.584 -2.955 2.193 1.00 2.04 H new ATOM 0 HG LEU A 22 45.405 -1.632 3.870 1.00 1.87 H new ATOM 0 HD11 LEU A 22 45.510 0.129 2.113 1.00 1.73 H new ATOM 0 HD12 LEU A 22 47.076 -0.045 2.941 1.00 1.73 H new ATOM 0 HD13 LEU A 22 46.841 -0.749 1.323 1.00 1.73 H new ATOM 0 HD21 LEU A 22 44.035 -1.816 1.807 1.00 2.02 H new ATOM 0 HD22 LEU A 22 45.364 -2.687 1.006 1.00 2.02 H new ATOM 0 HD23 LEU A 22 44.529 -3.421 2.396 1.00 2.02 H new ATOM 346 N LEU A 23 48.224 -5.767 3.156 1.00 1.72 N ATOM 347 CA LEU A 23 49.381 -6.686 3.357 1.00 2.09 C ATOM 348 C LEU A 23 50.696 -5.906 3.401 1.00 1.62 C ATOM 349 O LEU A 23 51.244 -5.564 2.372 1.00 2.03 O ATOM 350 CB LEU A 23 49.434 -7.597 2.135 1.00 2.90 C ATOM 351 CG LEU A 23 49.290 -6.714 0.883 1.00 3.21 C ATOM 352 CD1 LEU A 23 50.345 -7.092 -0.152 1.00 3.38 C ATOM 353 CD2 LEU A 23 47.898 -6.889 0.276 1.00 3.57 C ATOM 0 H LEU A 23 47.773 -5.847 2.244 1.00 1.72 H new ATOM 0 HA LEU A 23 49.259 -7.231 4.293 1.00 2.09 H new ATOM 0 HB2 LEU A 23 50.375 -8.146 2.109 1.00 2.90 H new ATOM 0 HB3 LEU A 23 48.634 -8.336 2.175 1.00 2.90 H new ATOM 0 HG LEU A 23 49.430 -5.673 1.174 1.00 3.21 H new ATOM 0 HD11 LEU A 23 50.233 -6.460 -1.033 1.00 3.38 H new ATOM 0 HD12 LEU A 23 51.339 -6.949 0.273 1.00 3.38 H new ATOM 0 HD13 LEU A 23 50.218 -8.137 -0.436 1.00 3.38 H new ATOM 0 HD21 LEU A 23 47.806 -6.260 -0.610 1.00 3.57 H new ATOM 0 HD22 LEU A 23 47.751 -7.932 -0.003 1.00 3.57 H new ATOM 0 HD23 LEU A 23 47.143 -6.599 1.007 1.00 3.57 H new ATOM 365 N ILE A 24 51.240 -5.649 4.563 1.00 1.27 N ATOM 366 CA ILE A 24 52.540 -4.924 4.593 1.00 1.12 C ATOM 367 C ILE A 24 53.619 -5.768 5.296 1.00 1.05 C ATOM 368 O ILE A 24 53.488 -6.145 6.443 1.00 1.29 O ATOM 369 CB ILE A 24 52.380 -3.594 5.336 1.00 1.36 C ATOM 370 CG1 ILE A 24 51.219 -2.784 4.745 1.00 1.36 C ATOM 371 CG2 ILE A 24 53.665 -2.786 5.166 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.398 -2.640 3.234 1.00 1.37 C ATOM 0 H ILE A 24 50.850 -5.903 5.471 1.00 1.27 H new ATOM 0 HA ILE A 24 52.849 -4.738 3.564 1.00 1.12 H new ATOM 0 HB ILE A 24 52.178 -3.796 6.388 1.00 1.36 H new ATOM 0 HG12 ILE A 24 50.272 -3.279 4.962 1.00 1.36 H new ATOM 0 HG13 ILE A 24 51.178 -1.799 5.210 1.00 1.36 H new ATOM 0 HG21 ILE A 24 53.569 -1.835 5.689 1.00 2.16 H new ATOM 0 HG22 ILE A 24 54.504 -3.345 5.581 1.00 2.16 H new ATOM 0 HG23 ILE A 24 53.841 -2.601 4.106 1.00 2.16 H new ATOM 0 HD11 ILE A 24 50.569 -2.064 2.823 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.336 -2.126 3.026 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.416 -3.628 2.774 1.00 1.37 H new ATOM 384 N ARG A 25 54.707 -6.002 4.619 1.00 1.19 N ATOM 385 CA ARG A 25 55.867 -6.747 5.203 1.00 1.26 C ATOM 386 C ARG A 25 57.093 -6.231 4.508 1.00 1.30 C ATOM 387 O ARG A 25 56.968 -5.506 3.583 1.00 1.49 O ATOM 388 CB ARG A 25 55.794 -8.258 4.985 1.00 1.48 C ATOM 389 CG ARG A 25 54.675 -8.869 5.815 1.00 1.66 C ATOM 390 CD ARG A 25 54.718 -10.390 5.655 1.00 2.58 C ATOM 391 NE ARG A 25 53.497 -10.990 6.262 1.00 3.01 N ATOM 392 CZ ARG A 25 53.304 -12.279 6.202 1.00 3.85 C ATOM 393 NH1 ARG A 25 54.170 -13.041 5.592 1.00 4.11 N ATOM 394 NH2 ARG A 25 52.244 -12.806 6.750 1.00 4.65 N ATOM 0 H ARG A 25 54.848 -5.700 3.655 1.00 1.19 H new ATOM 0 HA ARG A 25 55.873 -6.588 6.281 1.00 1.26 H new ATOM 0 HB2 ARG A 25 55.627 -8.470 3.929 1.00 1.48 H new ATOM 0 HB3 ARG A 25 56.746 -8.716 5.256 1.00 1.48 H new ATOM 0 HG2 ARG A 25 54.791 -8.596 6.864 1.00 1.66 H new ATOM 0 HG3 ARG A 25 53.709 -8.482 5.490 1.00 1.66 H new ATOM 0 HD2 ARG A 25 54.779 -10.653 4.599 1.00 2.58 H new ATOM 0 HD3 ARG A 25 55.610 -10.791 6.135 1.00 2.58 H new ATOM 0 HE ARG A 25 52.812 -10.393 6.725 1.00 3.01 H new ATOM 0 HH11 ARG A 25 54.998 -12.629 5.162 1.00 4.11 H new ATOM 0 HH12 ARG A 25 54.019 -14.049 5.545 1.00 4.11 H new ATOM 0 HH21 ARG A 25 51.566 -12.210 7.225 1.00 4.65 H new ATOM 0 HH22 ARG A 25 52.093 -13.814 6.703 1.00 4.65 H new ATOM 408 N CYS A 26 58.258 -6.599 4.927 1.00 1.31 N ATOM 409 CA CYS A 26 59.484 -6.126 4.248 1.00 1.41 C ATOM 410 C CYS A 26 59.880 -7.114 3.176 1.00 1.57 C ATOM 411 O CYS A 26 59.603 -8.277 3.288 1.00 2.11 O ATOM 412 CB CYS A 26 60.599 -6.145 5.256 1.00 1.57 C ATOM 413 SG CYS A 26 60.989 -4.495 5.831 1.00 1.89 S ATOM 0 H CYS A 26 58.418 -7.217 5.723 1.00 1.31 H new ATOM 0 HA CYS A 26 59.308 -5.136 3.827 1.00 1.41 H new ATOM 0 HB2 CYS A 26 60.315 -6.769 6.103 1.00 1.57 H new ATOM 0 HB3 CYS A 26 61.486 -6.596 4.811 1.00 1.57 H new ATOM 0 HG CYS A 26 62.031 -4.541 6.607 1.00 1.89 H new ATOM 418 N ILE A 27 60.592 -6.692 2.179 1.00 1.45 N ATOM 419 CA ILE A 27 61.064 -7.681 1.192 1.00 1.64 C ATOM 420 C ILE A 27 62.007 -8.626 1.935 1.00 1.67 C ATOM 421 O ILE A 27 62.159 -9.783 1.596 1.00 1.95 O ATOM 422 CB ILE A 27 61.804 -6.986 0.054 1.00 1.67 C ATOM 423 CG1 ILE A 27 61.977 -7.980 -1.086 1.00 1.81 C ATOM 424 CG2 ILE A 27 63.179 -6.520 0.536 1.00 2.00 C ATOM 425 CD1 ILE A 27 62.206 -7.221 -2.398 1.00 2.10 C ATOM 0 H ILE A 27 60.863 -5.724 2.008 1.00 1.45 H new ATOM 0 HA ILE A 27 60.227 -8.224 0.754 1.00 1.64 H new ATOM 0 HB ILE A 27 61.236 -6.119 -0.283 1.00 1.67 H new ATOM 0 HG12 ILE A 27 62.821 -8.639 -0.883 1.00 1.81 H new ATOM 0 HG13 ILE A 27 61.093 -8.612 -1.169 1.00 1.81 H new ATOM 0 HG21 ILE A 27 63.702 -6.024 -0.282 1.00 2.00 H new ATOM 0 HG22 ILE A 27 63.057 -5.822 1.365 1.00 2.00 H new ATOM 0 HG23 ILE A 27 63.759 -7.381 0.869 1.00 2.00 H new ATOM 0 HD11 ILE A 27 62.330 -7.933 -3.214 1.00 2.10 H new ATOM 0 HD12 ILE A 27 61.348 -6.581 -2.602 1.00 2.10 H new ATOM 0 HD13 ILE A 27 63.103 -6.608 -2.312 1.00 2.10 H new ATOM 437 N ASN A 28 62.636 -8.116 2.966 1.00 1.47 N ATOM 438 CA ASN A 28 63.576 -8.939 3.775 1.00 1.57 C ATOM 439 C ASN A 28 62.941 -9.215 5.140 1.00 1.50 C ATOM 440 O ASN A 28 62.713 -10.346 5.521 1.00 1.65 O ATOM 441 CB ASN A 28 64.908 -8.180 3.958 1.00 1.59 C ATOM 442 CG ASN A 28 65.110 -7.775 5.427 1.00 1.79 C ATOM 443 OD1 ASN A 28 64.975 -8.591 6.318 1.00 2.59 O ATOM 444 ND2 ASN A 28 65.443 -6.551 5.717 1.00 1.54 N ATOM 0 H ASN A 28 62.534 -7.152 3.282 1.00 1.47 H new ATOM 0 HA ASN A 28 63.776 -9.882 3.266 1.00 1.57 H new ATOM 0 HB2 ASN A 28 65.737 -8.808 3.632 1.00 1.59 H new ATOM 0 HB3 ASN A 28 64.915 -7.291 3.327 1.00 1.59 H new ATOM 0 HD21 ASN A 28 65.590 -6.279 6.689 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.557 -5.863 4.972 1.00 1.54 H new ATOM 451 N CYS A 29 62.686 -8.170 5.892 1.00 1.37 N ATOM 452 CA CYS A 29 62.101 -8.350 7.252 1.00 1.40 C ATOM 453 C CYS A 29 60.627 -8.755 7.141 1.00 1.47 C ATOM 454 O CYS A 29 59.730 -8.048 7.557 1.00 1.58 O ATOM 455 CB CYS A 29 62.239 -7.048 8.071 1.00 1.36 C ATOM 456 SG CYS A 29 63.767 -6.173 7.627 1.00 1.22 S ATOM 0 H CYS A 29 62.859 -7.202 5.620 1.00 1.37 H new ATOM 0 HA CYS A 29 62.645 -9.142 7.766 1.00 1.40 H new ATOM 0 HB2 CYS A 29 61.379 -6.404 7.888 1.00 1.36 H new ATOM 0 HB3 CYS A 29 62.243 -7.280 9.136 1.00 1.36 H new ATOM 0 HG CYS A 29 64.765 -6.678 8.290 1.00 1.22 H new ATOM 461 N GLN A 30 60.382 -9.892 6.575 1.00 1.57 N ATOM 462 CA GLN A 30 58.985 -10.368 6.383 1.00 1.73 C ATOM 463 C GLN A 30 58.197 -10.138 7.660 1.00 1.52 C ATOM 464 O GLN A 30 57.017 -9.851 7.623 1.00 1.60 O ATOM 465 CB GLN A 30 59.016 -11.863 6.107 1.00 2.31 C ATOM 466 CG GLN A 30 59.904 -12.090 4.905 1.00 2.81 C ATOM 467 CD GLN A 30 59.382 -11.277 3.742 1.00 2.89 C ATOM 468 OE1 GLN A 30 60.088 -10.272 3.348 1.00 3.60 O flip ATOM 469 NE2 GLN A 30 58.303 -11.515 3.237 1.00 2.36 N flip ATOM 0 H GLN A 30 61.100 -10.528 6.229 1.00 1.57 H new ATOM 0 HA GLN A 30 58.523 -9.831 5.555 1.00 1.73 H new ATOM 0 HB2 GLN A 30 59.398 -12.404 6.973 1.00 2.31 H new ATOM 0 HB3 GLN A 30 58.010 -12.238 5.916 1.00 2.31 H new ATOM 0 HG2 GLN A 30 60.929 -11.801 5.135 1.00 2.81 H new ATOM 0 HG3 GLN A 30 59.922 -13.149 4.646 1.00 2.81 H new ATOM 0 HE21 GLN A 30 57.755 -12.313 3.558 1.00 2.36 H new ATOM 0 HE22 GLN A 30 57.945 -10.917 2.492 1.00 2.36 H new ATOM 478 N LYS A 31 58.827 -10.221 8.790 1.00 1.59 N ATOM 479 CA LYS A 31 58.072 -9.955 10.033 1.00 1.76 C ATOM 480 C LYS A 31 57.355 -8.626 9.811 1.00 1.63 C ATOM 481 O LYS A 31 57.696 -7.890 8.906 1.00 1.55 O ATOM 482 CB LYS A 31 59.036 -9.844 11.218 1.00 2.14 C ATOM 483 CG LYS A 31 59.159 -11.203 11.912 1.00 2.77 C ATOM 484 CD LYS A 31 60.046 -12.125 11.074 1.00 3.21 C ATOM 485 CE LYS A 31 60.034 -13.532 11.675 1.00 3.63 C ATOM 486 NZ LYS A 31 61.091 -14.360 11.026 1.00 4.30 N ATOM 0 H LYS A 31 59.813 -10.457 8.906 1.00 1.59 H new ATOM 0 HA LYS A 31 57.368 -10.757 10.256 1.00 1.76 H new ATOM 0 HB2 LYS A 31 60.015 -9.511 10.873 1.00 2.14 H new ATOM 0 HB3 LYS A 31 58.675 -9.096 11.924 1.00 2.14 H new ATOM 0 HG2 LYS A 31 59.585 -11.078 12.908 1.00 2.77 H new ATOM 0 HG3 LYS A 31 58.172 -11.648 12.041 1.00 2.77 H new ATOM 0 HD2 LYS A 31 59.688 -12.155 10.045 1.00 3.21 H new ATOM 0 HD3 LYS A 31 61.065 -11.739 11.046 1.00 3.21 H new ATOM 0 HE2 LYS A 31 60.206 -13.481 12.750 1.00 3.63 H new ATOM 0 HE3 LYS A 31 59.057 -13.992 11.530 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 61.083 -15.316 11.435 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 60.907 -14.419 10.004 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 62.021 -13.923 11.186 1.00 4.30 H new ATOM 500 N PRO A 32 56.361 -8.320 10.585 1.00 1.86 N ATOM 501 CA PRO A 32 55.594 -7.060 10.405 1.00 1.88 C ATOM 502 C PRO A 32 56.513 -5.853 10.208 1.00 1.60 C ATOM 503 O PRO A 32 57.617 -5.799 10.713 1.00 1.77 O ATOM 504 CB PRO A 32 54.792 -6.952 11.699 1.00 2.42 C ATOM 505 CG PRO A 32 54.577 -8.369 12.109 1.00 2.64 C ATOM 506 CD PRO A 32 55.845 -9.122 11.703 1.00 2.33 C ATOM 0 HA PRO A 32 54.967 -7.073 9.514 1.00 1.88 H new ATOM 0 HB2 PRO A 32 55.337 -6.394 12.461 1.00 2.42 H new ATOM 0 HB3 PRO A 32 53.846 -6.434 11.540 1.00 2.42 H new ATOM 0 HG2 PRO A 32 54.406 -8.443 13.183 1.00 2.64 H new ATOM 0 HG3 PRO A 32 53.699 -8.789 11.617 1.00 2.64 H new ATOM 0 HD2 PRO A 32 56.561 -9.179 12.523 1.00 2.33 H new ATOM 0 HD3 PRO A 32 55.627 -10.146 11.399 1.00 2.33 H new ATOM 514 N LEU A 33 56.071 -4.913 9.425 1.00 1.52 N ATOM 515 CA LEU A 33 56.901 -3.718 9.110 1.00 1.36 C ATOM 516 C LEU A 33 56.560 -2.602 10.068 1.00 1.51 C ATOM 517 O LEU A 33 55.415 -2.230 10.237 1.00 1.67 O ATOM 518 CB LEU A 33 56.565 -3.302 7.678 1.00 1.30 C ATOM 519 CG LEU A 33 57.539 -2.241 7.169 1.00 1.27 C ATOM 520 CD1 LEU A 33 58.863 -2.915 6.781 1.00 1.49 C ATOM 521 CD2 LEU A 33 56.933 -1.554 5.937 1.00 1.22 C ATOM 0 H LEU A 33 55.153 -4.922 8.981 1.00 1.52 H new ATOM 0 HA LEU A 33 57.964 -3.939 9.206 1.00 1.36 H new ATOM 0 HB2 LEU A 33 56.599 -4.174 7.025 1.00 1.30 H new ATOM 0 HB3 LEU A 33 55.547 -2.914 7.638 1.00 1.30 H new ATOM 0 HG LEU A 33 57.722 -1.501 7.948 1.00 1.27 H new ATOM 0 HD11 LEU A 33 59.562 -2.162 6.417 1.00 1.49 H new ATOM 0 HD12 LEU A 33 59.287 -3.412 7.653 1.00 1.49 H new ATOM 0 HD13 LEU A 33 58.681 -3.650 5.997 1.00 1.49 H new ATOM 0 HD21 LEU A 33 57.623 -0.795 5.568 1.00 1.22 H new ATOM 0 HD22 LEU A 33 56.757 -2.295 5.157 1.00 1.22 H new ATOM 0 HD23 LEU A 33 55.988 -1.084 6.210 1.00 1.22 H new ATOM 533 N SER A 34 57.559 -2.044 10.683 1.00 1.76 N ATOM 534 CA SER A 34 57.307 -0.944 11.601 1.00 2.16 C ATOM 535 C SER A 34 56.687 0.134 10.747 1.00 1.87 C ATOM 536 O SER A 34 57.162 0.426 9.667 1.00 2.08 O ATOM 537 CB SER A 34 58.621 -0.449 12.208 1.00 2.81 C ATOM 538 OG SER A 34 58.759 0.943 11.957 1.00 3.00 O ATOM 0 H SER A 34 58.537 -2.314 10.579 1.00 1.76 H new ATOM 0 HA SER A 34 56.663 -1.236 12.431 1.00 2.16 H new ATOM 0 HB2 SER A 34 58.634 -0.640 13.281 1.00 2.81 H new ATOM 0 HB3 SER A 34 59.462 -0.993 11.777 1.00 2.81 H new ATOM 0 HG SER A 34 58.455 1.448 12.740 1.00 3.00 H new ATOM 544 N PRO A 35 55.627 0.697 11.189 1.00 1.68 N ATOM 545 CA PRO A 35 54.931 1.726 10.412 1.00 1.66 C ATOM 546 C PRO A 35 55.848 2.893 10.109 1.00 1.64 C ATOM 547 O PRO A 35 55.530 3.757 9.317 1.00 1.75 O ATOM 548 CB PRO A 35 53.735 2.123 11.265 1.00 1.96 C ATOM 549 CG PRO A 35 53.966 1.544 12.621 1.00 1.96 C ATOM 550 CD PRO A 35 54.987 0.430 12.477 1.00 1.89 C ATOM 0 HA PRO A 35 54.608 1.365 9.435 1.00 1.66 H new ATOM 0 HB2 PRO A 35 53.640 3.208 11.318 1.00 1.96 H new ATOM 0 HB3 PRO A 35 52.809 1.743 10.834 1.00 1.96 H new ATOM 0 HG2 PRO A 35 54.329 2.309 13.307 1.00 1.96 H new ATOM 0 HG3 PRO A 35 53.035 1.159 13.036 1.00 1.96 H new ATOM 0 HD2 PRO A 35 55.710 0.444 13.292 1.00 1.89 H new ATOM 0 HD3 PRO A 35 54.511 -0.551 12.490 1.00 1.89 H new ATOM 558 N GLU A 36 56.995 2.926 10.726 1.00 1.81 N ATOM 559 CA GLU A 36 57.916 4.053 10.439 1.00 1.95 C ATOM 560 C GLU A 36 58.273 4.014 8.954 1.00 1.85 C ATOM 561 O GLU A 36 58.266 5.025 8.278 1.00 1.94 O ATOM 562 CB GLU A 36 59.186 3.904 11.279 1.00 2.12 C ATOM 563 CG GLU A 36 60.076 5.134 11.091 1.00 2.36 C ATOM 564 CD GLU A 36 61.388 4.936 11.851 1.00 2.59 C ATOM 565 OE1 GLU A 36 61.552 3.884 12.446 1.00 3.01 O ATOM 566 OE2 GLU A 36 62.207 5.841 11.827 1.00 2.87 O ATOM 0 H GLU A 36 57.327 2.237 11.401 1.00 1.81 H new ATOM 0 HA GLU A 36 57.440 5.002 10.686 1.00 1.95 H new ATOM 0 HB2 GLU A 36 58.926 3.789 12.331 1.00 2.12 H new ATOM 0 HB3 GLU A 36 59.726 3.004 10.983 1.00 2.12 H new ATOM 0 HG2 GLU A 36 60.278 5.292 10.031 1.00 2.36 H new ATOM 0 HG3 GLU A 36 59.564 6.025 11.454 1.00 2.36 H new ATOM 573 N GLU A 37 58.539 2.846 8.424 1.00 1.70 N ATOM 574 CA GLU A 37 58.838 2.754 6.971 1.00 1.67 C ATOM 575 C GLU A 37 57.555 3.030 6.188 1.00 1.48 C ATOM 576 O GLU A 37 57.558 3.688 5.159 1.00 1.59 O ATOM 577 CB GLU A 37 59.364 1.359 6.630 1.00 1.67 C ATOM 578 CG GLU A 37 60.708 1.137 7.325 1.00 1.99 C ATOM 579 CD GLU A 37 61.272 -0.225 6.919 1.00 1.90 C ATOM 580 OE1 GLU A 37 60.561 -0.965 6.260 1.00 2.37 O ATOM 581 OE2 GLU A 37 62.407 -0.500 7.266 1.00 2.26 O ATOM 0 H GLU A 37 58.561 1.962 8.933 1.00 1.70 H new ATOM 0 HA GLU A 37 59.600 3.487 6.706 1.00 1.67 H new ATOM 0 HB2 GLU A 37 58.648 0.601 6.948 1.00 1.67 H new ATOM 0 HB3 GLU A 37 59.479 1.256 5.551 1.00 1.67 H new ATOM 0 HG2 GLU A 37 61.406 1.928 7.051 1.00 1.99 H new ATOM 0 HG3 GLU A 37 60.582 1.183 8.407 1.00 1.99 H new ATOM 588 N LYS A 38 56.444 2.544 6.686 1.00 1.32 N ATOM 589 CA LYS A 38 55.165 2.791 5.986 1.00 1.27 C ATOM 590 C LYS A 38 54.991 4.286 5.949 1.00 1.38 C ATOM 591 O LYS A 38 54.551 4.864 4.977 1.00 1.50 O ATOM 592 CB LYS A 38 53.999 2.222 6.799 1.00 1.37 C ATOM 593 CG LYS A 38 54.122 0.712 6.953 1.00 1.46 C ATOM 594 CD LYS A 38 52.879 0.193 7.683 1.00 1.59 C ATOM 595 CE LYS A 38 53.083 -1.271 8.044 1.00 1.90 C ATOM 596 NZ LYS A 38 51.826 -2.031 7.799 1.00 2.54 N ATOM 0 H LYS A 38 56.377 1.992 7.541 1.00 1.32 H new ATOM 0 HA LYS A 38 55.177 2.332 4.997 1.00 1.27 H new ATOM 0 HB2 LYS A 38 53.975 2.690 7.783 1.00 1.37 H new ATOM 0 HB3 LYS A 38 53.057 2.465 6.308 1.00 1.37 H new ATOM 0 HG2 LYS A 38 54.212 0.238 5.976 1.00 1.46 H new ATOM 0 HG3 LYS A 38 55.022 0.461 7.513 1.00 1.46 H new ATOM 0 HD2 LYS A 38 52.700 0.780 8.584 1.00 1.59 H new ATOM 0 HD3 LYS A 38 51.998 0.304 7.050 1.00 1.59 H new ATOM 0 HE2 LYS A 38 53.895 -1.692 7.450 1.00 1.90 H new ATOM 0 HE3 LYS A 38 53.374 -1.360 9.091 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 52.031 -3.051 7.799 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 51.138 -1.816 8.549 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 51.429 -1.758 6.877 1.00 2.54 H new ATOM 610 N GLN A 39 55.338 4.915 7.035 1.00 1.46 N ATOM 611 CA GLN A 39 55.190 6.380 7.103 1.00 1.71 C ATOM 612 C GLN A 39 56.027 7.053 6.028 1.00 1.74 C ATOM 613 O GLN A 39 55.581 7.973 5.376 1.00 1.79 O ATOM 614 CB GLN A 39 55.596 6.895 8.485 1.00 1.96 C ATOM 615 CG GLN A 39 55.306 8.388 8.523 1.00 2.19 C ATOM 616 CD GLN A 39 53.804 8.577 8.378 1.00 2.55 C ATOM 617 OE1 GLN A 39 53.300 8.552 7.177 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 53.083 8.671 9.351 1.00 3.07 N flip ATOM 0 H GLN A 39 55.716 4.473 7.873 1.00 1.46 H new ATOM 0 HA GLN A 39 54.142 6.625 6.932 1.00 1.71 H new ATOM 0 HB2 GLN A 39 55.039 6.377 9.266 1.00 1.96 H new ATOM 0 HB3 GLN A 39 56.654 6.706 8.669 1.00 1.96 H new ATOM 0 HG2 GLN A 39 55.656 8.821 9.460 1.00 2.19 H new ATOM 0 HG3 GLN A 39 55.834 8.900 7.719 1.00 2.19 H new ATOM 0 HE21 GLN A 39 53.489 8.690 10.287 1.00 3.07 H new ATOM 0 HE22 GLN A 39 52.072 8.731 9.232 1.00 3.07 H new ATOM 627 N ARG A 40 57.223 6.598 5.810 1.00 1.82 N ATOM 628 CA ARG A 40 58.040 7.222 4.745 1.00 1.99 C ATOM 629 C ARG A 40 57.285 7.075 3.425 1.00 1.81 C ATOM 630 O ARG A 40 57.241 7.974 2.598 1.00 1.83 O ATOM 631 CB ARG A 40 59.388 6.494 4.653 1.00 2.15 C ATOM 632 CG ARG A 40 60.303 7.165 3.619 1.00 2.77 C ATOM 633 CD ARG A 40 60.855 8.486 4.170 1.00 3.13 C ATOM 634 NE ARG A 40 61.716 9.128 3.137 1.00 3.94 N ATOM 635 CZ ARG A 40 61.864 10.424 3.123 1.00 4.40 C ATOM 636 NH1 ARG A 40 61.253 11.161 4.010 1.00 5.07 N ATOM 637 NH2 ARG A 40 62.623 10.983 2.220 1.00 4.47 N ATOM 0 H ARG A 40 57.665 5.831 6.316 1.00 1.82 H new ATOM 0 HA ARG A 40 58.218 8.275 4.962 1.00 1.99 H new ATOM 0 HB2 ARG A 40 59.874 6.494 5.629 1.00 2.15 H new ATOM 0 HB3 ARG A 40 59.225 5.452 4.379 1.00 2.15 H new ATOM 0 HG2 ARG A 40 61.126 6.497 3.365 1.00 2.77 H new ATOM 0 HG3 ARG A 40 59.748 7.351 2.699 1.00 2.77 H new ATOM 0 HD2 ARG A 40 60.035 9.151 4.441 1.00 3.13 H new ATOM 0 HD3 ARG A 40 61.431 8.303 5.077 1.00 3.13 H new ATOM 0 HE ARG A 40 62.190 8.554 2.440 1.00 3.94 H new ATOM 0 HH11 ARG A 40 60.659 10.724 4.715 1.00 5.07 H new ATOM 0 HH12 ARG A 40 61.369 12.174 3.998 1.00 5.07 H new ATOM 0 HH21 ARG A 40 63.100 10.407 1.526 1.00 4.47 H new ATOM 0 HH22 ARG A 40 62.740 11.996 2.208 1.00 4.47 H new ATOM 651 N HIS A 41 56.685 5.930 3.230 1.00 1.68 N ATOM 652 CA HIS A 41 55.935 5.692 1.968 1.00 1.59 C ATOM 653 C HIS A 41 54.793 6.701 1.877 1.00 1.52 C ATOM 654 O HIS A 41 54.604 7.372 0.882 1.00 1.52 O ATOM 655 CB HIS A 41 55.345 4.281 2.009 1.00 1.56 C ATOM 656 CG HIS A 41 56.433 3.296 2.335 1.00 1.94 C ATOM 657 ND1 HIS A 41 56.154 2.031 2.825 1.00 2.88 N ATOM 658 CD2 HIS A 41 57.802 3.383 2.281 1.00 2.25 C ATOM 659 CE1 HIS A 41 57.328 1.413 3.045 1.00 3.42 C ATOM 660 NE2 HIS A 41 58.365 2.193 2.729 1.00 3.04 N ATOM 0 H HIS A 41 56.683 5.153 3.890 1.00 1.68 H new ATOM 0 HA HIS A 41 56.598 5.799 1.109 1.00 1.59 H new ATOM 0 HB2 HIS A 41 54.554 4.227 2.757 1.00 1.56 H new ATOM 0 HB3 HIS A 41 54.893 4.036 1.048 1.00 1.56 H new ATOM 0 HD1 HIS A 41 55.227 1.639 2.989 1.00 2.88 H new ATOM 0 HD2 HIS A 41 58.357 4.245 1.942 1.00 2.25 H new ATOM 0 HE1 HIS A 41 57.421 0.408 3.430 1.00 3.42 H new ATOM 668 N LEU A 42 54.045 6.815 2.938 1.00 1.58 N ATOM 669 CA LEU A 42 52.915 7.777 2.980 1.00 1.66 C ATOM 670 C LEU A 42 53.475 9.199 2.919 1.00 1.75 C ATOM 671 O LEU A 42 52.879 10.099 2.362 1.00 1.80 O ATOM 672 CB LEU A 42 52.143 7.568 4.286 1.00 1.86 C ATOM 673 CG LEU A 42 51.686 6.105 4.382 1.00 1.69 C ATOM 674 CD1 LEU A 42 50.871 5.895 5.660 1.00 1.81 C ATOM 675 CD2 LEU A 42 50.827 5.743 3.165 1.00 2.19 C ATOM 0 H LEU A 42 54.173 6.271 3.792 1.00 1.58 H new ATOM 0 HA LEU A 42 52.244 7.621 2.135 1.00 1.66 H new ATOM 0 HB2 LEU A 42 52.774 7.820 5.138 1.00 1.86 H new ATOM 0 HB3 LEU A 42 51.280 8.233 4.321 1.00 1.86 H new ATOM 0 HG LEU A 42 52.567 5.463 4.406 1.00 1.69 H new ATOM 0 HD11 LEU A 42 50.551 4.855 5.720 1.00 1.81 H new ATOM 0 HD12 LEU A 42 51.486 6.136 6.527 1.00 1.81 H new ATOM 0 HD13 LEU A 42 49.995 6.544 5.644 1.00 1.81 H new ATOM 0 HD21 LEU A 42 50.507 4.704 3.241 1.00 2.19 H new ATOM 0 HD22 LEU A 42 49.951 6.391 3.132 1.00 2.19 H new ATOM 0 HD23 LEU A 42 51.411 5.877 2.255 1.00 2.19 H new ATOM 687 N ASP A 43 54.627 9.392 3.503 1.00 1.82 N ATOM 688 CA ASP A 43 55.266 10.733 3.513 1.00 1.99 C ATOM 689 C ASP A 43 55.459 11.194 2.087 1.00 1.95 C ATOM 690 O ASP A 43 55.324 12.359 1.790 1.00 1.91 O ATOM 691 CB ASP A 43 56.620 10.654 4.221 1.00 2.19 C ATOM 692 CG ASP A 43 56.403 10.360 5.706 1.00 1.83 C ATOM 693 OD1 ASP A 43 55.271 10.459 6.149 1.00 2.19 O ATOM 694 OD2 ASP A 43 57.371 10.039 6.374 1.00 2.13 O ATOM 0 H ASP A 43 55.158 8.663 3.980 1.00 1.82 H new ATOM 0 HA ASP A 43 54.631 11.441 4.045 1.00 1.99 H new ATOM 0 HB2 ASP A 43 57.233 9.873 3.771 1.00 2.19 H new ATOM 0 HB3 ASP A 43 57.161 11.593 4.100 1.00 2.19 H new ATOM 699 N LYS A 44 55.782 10.268 1.222 1.00 2.03 N ATOM 700 CA LYS A 44 56.002 10.576 -0.222 1.00 2.08 C ATOM 701 C LYS A 44 57.388 10.098 -0.616 1.00 2.20 C ATOM 702 O LYS A 44 58.273 10.873 -0.921 1.00 2.39 O ATOM 703 CB LYS A 44 55.864 12.074 -0.510 1.00 2.28 C ATOM 704 CG LYS A 44 56.028 12.333 -2.004 1.00 2.54 C ATOM 705 CD LYS A 44 54.776 11.848 -2.734 1.00 2.18 C ATOM 706 CE LYS A 44 54.791 12.370 -4.172 1.00 2.40 C ATOM 707 NZ LYS A 44 53.449 12.915 -4.519 1.00 2.96 N ATOM 0 H LYS A 44 55.906 9.285 1.464 1.00 2.03 H new ATOM 0 HA LYS A 44 55.241 10.061 -0.808 1.00 2.08 H new ATOM 0 HB2 LYS A 44 54.889 12.429 -0.175 1.00 2.28 H new ATOM 0 HB3 LYS A 44 56.616 12.631 0.049 1.00 2.28 H new ATOM 0 HG2 LYS A 44 56.182 13.396 -2.187 1.00 2.54 H new ATOM 0 HG3 LYS A 44 56.909 11.814 -2.382 1.00 2.54 H new ATOM 0 HD2 LYS A 44 54.739 10.759 -2.731 1.00 2.18 H new ATOM 0 HD3 LYS A 44 53.882 12.198 -2.218 1.00 2.18 H new ATOM 0 HE2 LYS A 44 55.549 13.146 -4.280 1.00 2.40 H new ATOM 0 HE3 LYS A 44 55.057 11.566 -4.859 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 52.989 12.290 -5.211 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 52.865 12.972 -3.661 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 53.555 13.865 -4.929 1.00 2.96 H new ATOM 721 N LYS A 45 57.569 8.814 -0.621 1.00 2.16 N ATOM 722 CA LYS A 45 58.889 8.246 -1.008 1.00 2.37 C ATOM 723 C LYS A 45 59.132 8.554 -2.477 1.00 2.47 C ATOM 724 O LYS A 45 58.208 8.616 -3.263 1.00 2.66 O ATOM 725 CB LYS A 45 58.903 6.733 -0.812 1.00 2.31 C ATOM 726 CG LYS A 45 60.323 6.217 -1.054 1.00 2.69 C ATOM 727 CD LYS A 45 60.337 4.691 -0.945 1.00 2.22 C ATOM 728 CE LYS A 45 61.776 4.184 -1.049 1.00 2.39 C ATOM 729 NZ LYS A 45 62.359 4.610 -2.352 1.00 2.67 N ATOM 0 H LYS A 45 56.858 8.126 -0.373 1.00 2.16 H new ATOM 0 HA LYS A 45 59.666 8.687 -0.383 1.00 2.37 H new ATOM 0 HB2 LYS A 45 58.577 6.480 0.197 1.00 2.31 H new ATOM 0 HB3 LYS A 45 58.206 6.257 -1.501 1.00 2.31 H new ATOM 0 HG2 LYS A 45 60.670 6.525 -2.040 1.00 2.69 H new ATOM 0 HG3 LYS A 45 61.008 6.651 -0.325 1.00 2.69 H new ATOM 0 HD2 LYS A 45 59.898 4.380 0.003 1.00 2.22 H new ATOM 0 HD3 LYS A 45 59.728 4.254 -1.737 1.00 2.22 H new ATOM 0 HE2 LYS A 45 62.372 4.578 -0.226 1.00 2.39 H new ATOM 0 HE3 LYS A 45 61.797 3.097 -0.967 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 63.207 4.043 -2.555 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 61.659 4.469 -3.108 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 62.619 5.616 -2.304 1.00 2.67 H new ATOM 743 N GLN A 46 60.355 8.765 -2.865 1.00 2.69 N ATOM 744 CA GLN A 46 60.598 9.081 -4.290 1.00 2.87 C ATOM 745 C GLN A 46 59.878 8.024 -5.121 1.00 2.61 C ATOM 746 O GLN A 46 59.242 8.329 -6.112 1.00 3.00 O ATOM 747 CB GLN A 46 62.099 9.014 -4.568 1.00 3.28 C ATOM 748 CG GLN A 46 62.387 9.547 -5.968 1.00 3.71 C ATOM 749 CD GLN A 46 63.867 9.344 -6.285 1.00 3.83 C ATOM 750 OE1 GLN A 46 64.290 8.249 -6.598 1.00 3.94 O ATOM 751 NE2 GLN A 46 64.678 10.354 -6.180 1.00 4.24 N ATOM 0 H GLN A 46 61.181 8.733 -2.268 1.00 2.69 H new ATOM 0 HA GLN A 46 60.235 10.078 -4.538 1.00 2.87 H new ATOM 0 HB2 GLN A 46 62.642 9.600 -3.827 1.00 3.28 H new ATOM 0 HB3 GLN A 46 62.449 7.985 -4.481 1.00 3.28 H new ATOM 0 HG2 GLN A 46 61.771 9.028 -6.702 1.00 3.71 H new ATOM 0 HG3 GLN A 46 62.131 10.605 -6.028 1.00 3.71 H new ATOM 0 HE21 GLN A 46 64.318 11.272 -5.917 1.00 4.24 H new ATOM 0 HE22 GLN A 46 65.674 10.229 -6.361 1.00 4.24 H new ATOM 760 N ARG A 47 59.920 6.790 -4.696 1.00 2.22 N ATOM 761 CA ARG A 47 59.177 5.736 -5.437 1.00 2.31 C ATOM 762 C ARG A 47 58.832 4.572 -4.503 1.00 1.97 C ATOM 763 O ARG A 47 59.690 3.805 -4.111 1.00 2.14 O ATOM 764 CB ARG A 47 60.021 5.217 -6.602 1.00 2.57 C ATOM 765 CG ARG A 47 60.210 6.333 -7.628 1.00 3.35 C ATOM 766 CD ARG A 47 60.945 5.786 -8.851 1.00 3.42 C ATOM 767 NE ARG A 47 61.292 6.916 -9.754 1.00 3.40 N ATOM 768 CZ ARG A 47 62.326 6.829 -10.544 1.00 3.48 C ATOM 769 NH1 ARG A 47 63.053 5.745 -10.550 1.00 3.60 N ATOM 770 NH2 ARG A 47 62.632 7.825 -11.329 1.00 3.72 N ATOM 0 H ARG A 47 60.433 6.470 -3.874 1.00 2.22 H new ATOM 0 HA ARG A 47 58.255 6.172 -5.823 1.00 2.31 H new ATOM 0 HB2 ARG A 47 60.990 4.874 -6.239 1.00 2.57 H new ATOM 0 HB3 ARG A 47 59.533 4.360 -7.066 1.00 2.57 H new ATOM 0 HG2 ARG A 47 59.242 6.737 -7.924 1.00 3.35 H new ATOM 0 HG3 ARG A 47 60.776 7.154 -7.188 1.00 3.35 H new ATOM 0 HD2 ARG A 47 61.848 5.259 -8.543 1.00 3.42 H new ATOM 0 HD3 ARG A 47 60.318 5.064 -9.375 1.00 3.42 H new ATOM 0 HE ARG A 47 60.720 7.761 -9.755 1.00 3.40 H new ATOM 0 HH11 ARG A 47 62.812 4.966 -9.937 1.00 3.60 H new ATOM 0 HH12 ARG A 47 63.862 5.677 -11.168 1.00 3.60 H new ATOM 0 HH21 ARG A 47 62.063 8.671 -11.325 1.00 3.72 H new ATOM 0 HH22 ARG A 47 63.441 7.757 -11.947 1.00 3.72 H new ATOM 784 N PHE A 48 57.577 4.400 -4.186 1.00 1.61 N ATOM 785 CA PHE A 48 57.175 3.246 -3.330 1.00 1.32 C ATOM 786 C PHE A 48 56.405 2.301 -4.260 1.00 1.24 C ATOM 787 O PHE A 48 55.581 2.744 -5.034 1.00 1.22 O ATOM 788 CB PHE A 48 56.325 3.749 -2.149 1.00 1.14 C ATOM 789 CG PHE A 48 56.155 2.668 -1.101 1.00 1.07 C ATOM 790 CD1 PHE A 48 57.279 2.008 -0.578 1.00 1.34 C ATOM 791 CD2 PHE A 48 54.874 2.315 -0.661 1.00 1.16 C ATOM 792 CE1 PHE A 48 57.118 1.000 0.378 1.00 1.36 C ATOM 793 CE2 PHE A 48 54.716 1.301 0.296 1.00 1.16 C ATOM 794 CZ PHE A 48 55.840 0.643 0.813 1.00 1.11 C ATOM 0 H PHE A 48 56.813 5.008 -4.482 1.00 1.61 H new ATOM 0 HA PHE A 48 58.022 2.724 -2.884 1.00 1.32 H new ATOM 0 HB2 PHE A 48 56.799 4.623 -1.702 1.00 1.14 H new ATOM 0 HB3 PHE A 48 55.347 4.067 -2.510 1.00 1.14 H new ATOM 0 HD1 PHE A 48 58.269 2.279 -0.914 1.00 1.34 H new ATOM 0 HD2 PHE A 48 54.007 2.823 -1.058 1.00 1.16 H new ATOM 0 HE1 PHE A 48 57.984 0.496 0.781 1.00 1.36 H new ATOM 0 HE2 PHE A 48 53.727 1.028 0.634 1.00 1.16 H new ATOM 0 HZ PHE A 48 55.718 -0.140 1.547 1.00 1.11 H new ATOM 804 N HIS A 49 56.707 1.029 -4.264 1.00 1.30 N ATOM 805 CA HIS A 49 56.024 0.128 -5.248 1.00 1.34 C ATOM 806 C HIS A 49 55.168 -0.952 -4.586 1.00 1.24 C ATOM 807 O HIS A 49 55.527 -1.528 -3.579 1.00 1.19 O ATOM 808 CB HIS A 49 57.097 -0.555 -6.096 1.00 1.63 C ATOM 809 CG HIS A 49 57.882 0.474 -6.856 1.00 2.16 C ATOM 810 ND1 HIS A 49 57.308 1.283 -7.824 1.00 2.89 N ATOM 811 CD2 HIS A 49 59.207 0.833 -6.804 1.00 2.79 C ATOM 812 CE1 HIS A 49 58.275 2.082 -8.311 1.00 3.74 C ATOM 813 NE2 HIS A 49 59.453 1.849 -7.723 1.00 3.73 N ATOM 0 H HIS A 49 57.381 0.579 -3.645 1.00 1.30 H new ATOM 0 HA HIS A 49 55.355 0.746 -5.847 1.00 1.34 H new ATOM 0 HB2 HIS A 49 57.764 -1.134 -5.457 1.00 1.63 H new ATOM 0 HB3 HIS A 49 56.633 -1.256 -6.790 1.00 1.63 H new ATOM 0 HD1 HIS A 49 56.330 1.274 -8.114 1.00 2.89 H new ATOM 0 HD2 HIS A 49 59.945 0.394 -6.150 1.00 2.79 H new ATOM 0 HE1 HIS A 49 58.119 2.821 -9.083 1.00 3.74 H new ATOM 821 N ASN A 50 54.037 -1.237 -5.186 1.00 1.31 N ATOM 822 CA ASN A 50 53.135 -2.294 -4.653 1.00 1.32 C ATOM 823 C ASN A 50 53.124 -3.500 -5.592 1.00 1.63 C ATOM 824 O ASN A 50 52.835 -3.387 -6.776 1.00 1.75 O ATOM 825 CB ASN A 50 51.707 -1.770 -4.535 1.00 1.31 C ATOM 826 CG ASN A 50 50.832 -2.831 -3.864 1.00 1.48 C ATOM 827 OD1 ASN A 50 50.000 -3.441 -4.506 1.00 2.04 O ATOM 828 ND2 ASN A 50 51.002 -3.097 -2.599 1.00 1.55 N ATOM 0 H ASN A 50 53.701 -0.775 -6.031 1.00 1.31 H new ATOM 0 HA ASN A 50 53.505 -2.585 -3.670 1.00 1.32 H new ATOM 0 HB2 ASN A 50 51.693 -0.849 -3.952 1.00 1.31 H new ATOM 0 HB3 ASN A 50 51.313 -1.529 -5.522 1.00 1.31 H new ATOM 0 HD21 ASN A 50 50.437 -3.817 -2.149 1.00 1.55 H new ATOM 0 HD22 ASN A 50 51.700 -2.585 -2.060 1.00 1.55 H new ATOM 835 N ILE A 51 53.392 -4.656 -5.055 1.00 1.84 N ATOM 836 CA ILE A 51 53.362 -5.902 -5.865 1.00 2.23 C ATOM 837 C ILE A 51 52.163 -6.705 -5.376 1.00 2.31 C ATOM 838 O ILE A 51 51.893 -6.750 -4.191 1.00 2.11 O ATOM 839 CB ILE A 51 54.641 -6.711 -5.634 1.00 2.50 C ATOM 840 CG1 ILE A 51 55.870 -5.837 -5.898 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.659 -7.911 -6.581 1.00 2.95 C ATOM 842 CD1 ILE A 51 55.703 -5.094 -7.222 1.00 2.95 C ATOM 0 H ILE A 51 53.634 -4.791 -4.073 1.00 1.84 H new ATOM 0 HA ILE A 51 53.290 -5.675 -6.929 1.00 2.23 H new ATOM 0 HB ILE A 51 54.664 -7.056 -4.600 1.00 2.50 H new ATOM 0 HG12 ILE A 51 56.002 -5.124 -5.084 1.00 2.66 H new ATOM 0 HG13 ILE A 51 56.767 -6.455 -5.928 1.00 2.66 H new ATOM 0 HG21 ILE A 51 55.569 -8.489 -6.419 1.00 2.95 H new ATOM 0 HG22 ILE A 51 53.790 -8.540 -6.388 1.00 2.95 H new ATOM 0 HG23 ILE A 51 54.631 -7.561 -7.613 1.00 2.95 H new ATOM 0 HD11 ILE A 51 56.581 -4.474 -7.404 1.00 2.95 H new ATOM 0 HD12 ILE A 51 55.593 -5.815 -8.032 1.00 2.95 H new ATOM 0 HD13 ILE A 51 54.816 -4.463 -7.175 1.00 2.95 H new ATOM 854 N ARG A 52 51.408 -7.305 -6.248 1.00 2.70 N ATOM 855 CA ARG A 52 50.214 -8.039 -5.754 1.00 2.89 C ATOM 856 C ARG A 52 50.653 -9.102 -4.749 1.00 2.74 C ATOM 857 O ARG A 52 51.376 -10.025 -5.066 1.00 2.95 O ATOM 858 CB ARG A 52 49.508 -8.716 -6.936 1.00 3.43 C ATOM 859 CG ARG A 52 48.207 -9.387 -6.470 1.00 3.60 C ATOM 860 CD ARG A 52 47.124 -8.334 -6.204 1.00 4.27 C ATOM 861 NE ARG A 52 45.897 -9.010 -5.698 1.00 4.76 N ATOM 862 CZ ARG A 52 45.747 -9.216 -4.418 1.00 5.02 C ATOM 863 NH1 ARG A 52 46.669 -8.820 -3.582 1.00 5.33 N ATOM 864 NH2 ARG A 52 44.678 -9.816 -3.974 1.00 5.19 N ATOM 0 H ARG A 52 51.559 -7.321 -7.257 1.00 2.70 H new ATOM 0 HA ARG A 52 49.530 -7.341 -5.271 1.00 2.89 H new ATOM 0 HB2 ARG A 52 49.288 -7.978 -7.707 1.00 3.43 H new ATOM 0 HB3 ARG A 52 50.167 -9.459 -7.385 1.00 3.43 H new ATOM 0 HG2 ARG A 52 47.861 -10.089 -7.229 1.00 3.60 H new ATOM 0 HG3 ARG A 52 48.393 -9.963 -5.564 1.00 3.60 H new ATOM 0 HD2 ARG A 52 47.479 -7.606 -5.475 1.00 4.27 H new ATOM 0 HD3 ARG A 52 46.900 -7.786 -7.119 1.00 4.27 H new ATOM 0 HE ARG A 52 45.174 -9.312 -6.352 1.00 4.76 H new ATOM 0 HH11 ARG A 52 47.505 -8.350 -3.930 1.00 5.33 H new ATOM 0 HH12 ARG A 52 46.553 -8.980 -2.581 1.00 5.33 H new ATOM 0 HH21 ARG A 52 43.958 -10.125 -4.627 1.00 5.19 H new ATOM 0 HH22 ARG A 52 44.562 -9.977 -2.973 1.00 5.19 H new ATOM 878 N GLY A 53 50.196 -8.972 -3.533 1.00 2.47 N ATOM 879 CA GLY A 53 50.546 -9.959 -2.476 1.00 2.39 C ATOM 880 C GLY A 53 51.776 -9.475 -1.701 1.00 2.26 C ATOM 881 O GLY A 53 52.030 -9.902 -0.593 1.00 2.34 O ATOM 0 H GLY A 53 49.587 -8.214 -3.225 1.00 2.47 H new ATOM 0 HA2 GLY A 53 49.705 -10.091 -1.796 1.00 2.39 H new ATOM 0 HA3 GLY A 53 50.747 -10.931 -2.926 1.00 2.39 H new ATOM 885 N ARG A 54 52.554 -8.596 -2.283 1.00 2.12 N ATOM 886 CA ARG A 54 53.776 -8.102 -1.582 1.00 2.09 C ATOM 887 C ARG A 54 53.959 -6.592 -1.798 1.00 1.78 C ATOM 888 O ARG A 54 53.676 -6.068 -2.857 1.00 1.75 O ATOM 889 CB ARG A 54 54.996 -8.852 -2.119 1.00 2.42 C ATOM 890 CG ARG A 54 56.238 -8.459 -1.319 1.00 2.62 C ATOM 891 CD ARG A 54 57.466 -9.133 -1.931 1.00 2.74 C ATOM 892 NE ARG A 54 57.291 -10.613 -1.888 1.00 2.95 N ATOM 893 CZ ARG A 54 58.008 -11.377 -2.665 1.00 3.27 C ATOM 894 NH1 ARG A 54 58.881 -10.846 -3.475 1.00 3.50 N ATOM 895 NH2 ARG A 54 57.851 -12.672 -2.633 1.00 3.68 N ATOM 0 H ARG A 54 52.395 -8.201 -3.210 1.00 2.12 H new ATOM 0 HA ARG A 54 53.667 -8.282 -0.513 1.00 2.09 H new ATOM 0 HB2 ARG A 54 54.833 -9.927 -2.050 1.00 2.42 H new ATOM 0 HB3 ARG A 54 55.143 -8.619 -3.174 1.00 2.42 H new ATOM 0 HG2 ARG A 54 56.362 -7.376 -1.326 1.00 2.62 H new ATOM 0 HG3 ARG A 54 56.124 -8.760 -0.278 1.00 2.62 H new ATOM 0 HD2 ARG A 54 57.601 -8.801 -2.960 1.00 2.74 H new ATOM 0 HD3 ARG A 54 58.363 -8.846 -1.383 1.00 2.74 H new ATOM 0 HE ARG A 54 56.611 -11.028 -1.251 1.00 2.95 H new ATOM 0 HH11 ARG A 54 59.003 -9.834 -3.501 1.00 3.50 H new ATOM 0 HH12 ARG A 54 59.442 -11.443 -4.083 1.00 3.50 H new ATOM 0 HH21 ARG A 54 57.167 -13.087 -2.000 1.00 3.68 H new ATOM 0 HH22 ARG A 54 58.412 -13.269 -3.241 1.00 3.68 H new ATOM 909 N TRP A 55 54.453 -5.897 -0.805 1.00 1.59 N ATOM 910 CA TRP A 55 54.687 -4.426 -0.949 1.00 1.34 C ATOM 911 C TRP A 55 56.202 -4.178 -1.006 1.00 1.37 C ATOM 912 O TRP A 55 56.958 -4.849 -0.353 1.00 1.44 O ATOM 913 CB TRP A 55 54.073 -3.695 0.251 1.00 1.16 C ATOM 914 CG TRP A 55 53.058 -2.721 -0.246 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.717 -2.823 -0.092 1.00 1.31 C ATOM 916 CD2 TRP A 55 53.294 -1.507 -0.996 1.00 0.87 C ATOM 917 NE1 TRP A 55 51.118 -1.734 -0.704 1.00 1.25 N ATOM 918 CE2 TRP A 55 52.053 -0.894 -1.278 1.00 0.96 C ATOM 919 CE3 TRP A 55 54.461 -0.885 -1.454 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.978 0.300 -1.995 1.00 0.88 C ATOM 921 CZ3 TRP A 55 54.390 0.311 -2.172 1.00 0.84 C ATOM 922 CH2 TRP A 55 53.154 0.903 -2.444 1.00 0.80 C ATOM 0 H TRP A 55 54.706 -6.286 0.103 1.00 1.59 H new ATOM 0 HA TRP A 55 54.222 -4.052 -1.861 1.00 1.34 H new ATOM 0 HB2 TRP A 55 53.609 -4.410 0.931 1.00 1.16 H new ATOM 0 HB3 TRP A 55 54.849 -3.177 0.814 1.00 1.16 H new ATOM 0 HD1 TRP A 55 51.200 -3.620 0.422 1.00 1.31 H new ATOM 0 HE1 TRP A 55 50.111 -1.572 -0.728 1.00 1.25 H new ATOM 0 HE3 TRP A 55 55.423 -1.333 -1.251 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 51.020 0.753 -2.201 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 55.298 0.782 -2.520 1.00 0.84 H new ATOM 0 HH2 TRP A 55 53.109 1.827 -3.001 1.00 0.80 H new ATOM 933 N THR A 56 56.674 -3.253 -1.802 1.00 1.42 N ATOM 934 CA THR A 56 58.156 -3.051 -1.869 1.00 1.64 C ATOM 935 C THR A 56 58.542 -1.568 -1.729 1.00 1.58 C ATOM 936 O THR A 56 57.709 -0.683 -1.776 1.00 1.54 O ATOM 937 CB THR A 56 58.703 -3.621 -3.180 1.00 1.95 C ATOM 938 OG1 THR A 56 58.339 -2.772 -4.253 1.00 2.97 O ATOM 939 CG2 THR A 56 58.122 -5.017 -3.413 1.00 2.51 C ATOM 0 H THR A 56 56.115 -2.641 -2.396 1.00 1.42 H new ATOM 0 HA THR A 56 58.601 -3.583 -1.028 1.00 1.64 H new ATOM 0 HB THR A 56 59.789 -3.686 -3.121 1.00 1.95 H new ATOM 0 HG1 THR A 56 57.437 -2.421 -4.101 1.00 2.97 H new ATOM 0 HG21 THR A 56 58.512 -5.422 -4.347 1.00 2.51 H new ATOM 0 HG22 THR A 56 58.404 -5.671 -2.588 1.00 2.51 H new ATOM 0 HG23 THR A 56 57.035 -4.954 -3.471 1.00 2.51 H new ATOM 947 N GLY A 57 59.814 -1.308 -1.533 1.00 1.68 N ATOM 948 CA GLY A 57 60.295 0.099 -1.354 1.00 1.73 C ATOM 949 C GLY A 57 60.330 0.352 0.144 1.00 1.86 C ATOM 950 O GLY A 57 60.560 1.442 0.629 1.00 2.16 O ATOM 0 H GLY A 57 60.545 -2.018 -1.489 1.00 1.68 H new ATOM 0 HA2 GLY A 57 61.284 0.230 -1.793 1.00 1.73 H new ATOM 0 HA3 GLY A 57 59.629 0.804 -1.852 1.00 1.73 H new ATOM 954 N ARG A 58 60.060 -0.693 0.853 1.00 2.24 N ATOM 955 CA ARG A 58 60.001 -0.678 2.332 1.00 2.55 C ATOM 956 C ARG A 58 61.306 -1.148 2.951 1.00 1.60 C ATOM 957 O ARG A 58 61.903 -0.461 3.754 1.00 1.78 O ATOM 958 CB ARG A 58 58.862 -1.618 2.681 1.00 3.48 C ATOM 959 CG ARG A 58 59.229 -3.026 2.212 1.00 3.78 C ATOM 960 CD ARG A 58 57.977 -3.872 2.146 1.00 4.78 C ATOM 961 NE ARG A 58 58.367 -5.290 1.843 1.00 5.18 N ATOM 962 CZ ARG A 58 57.464 -6.179 1.503 1.00 4.98 C ATOM 963 NH1 ARG A 58 56.202 -5.848 1.474 1.00 4.52 N ATOM 964 NH2 ARG A 58 57.824 -7.397 1.212 1.00 5.42 N ATOM 0 H ARG A 58 59.867 -1.608 0.445 1.00 2.24 H new ATOM 0 HA ARG A 58 59.842 0.328 2.720 1.00 2.55 H new ATOM 0 HB2 ARG A 58 58.683 -1.612 3.756 1.00 3.48 H new ATOM 0 HB3 ARG A 58 57.940 -1.288 2.203 1.00 3.48 H new ATOM 0 HG2 ARG A 58 59.705 -2.983 1.232 1.00 3.78 H new ATOM 0 HG3 ARG A 58 59.949 -3.474 2.897 1.00 3.78 H new ATOM 0 HD2 ARG A 58 57.438 -3.823 3.092 1.00 4.78 H new ATOM 0 HD3 ARG A 58 57.305 -3.493 1.376 1.00 4.78 H new ATOM 0 HE ARG A 58 59.347 -5.566 1.902 1.00 5.18 H new ATOM 0 HH11 ARG A 58 55.918 -4.899 1.716 1.00 4.52 H new ATOM 0 HH12 ARG A 58 55.500 -6.539 1.210 1.00 4.52 H new ATOM 0 HH21 ARG A 58 58.809 -7.660 1.248 1.00 5.42 H new ATOM 0 HH22 ARG A 58 57.121 -8.087 0.948 1.00 5.42 H new ATOM 978 N CYS A 59 61.741 -2.316 2.616 1.00 1.23 N ATOM 979 CA CYS A 59 62.975 -2.818 3.216 1.00 1.33 C ATOM 980 C CYS A 59 64.137 -1.934 2.789 1.00 1.72 C ATOM 981 O CYS A 59 65.085 -1.750 3.516 1.00 2.10 O ATOM 982 CB CYS A 59 63.191 -4.261 2.810 1.00 1.78 C ATOM 983 SG CYS A 59 64.219 -5.005 4.078 1.00 1.81 S ATOM 0 H CYS A 59 61.289 -2.942 1.950 1.00 1.23 H new ATOM 0 HA CYS A 59 62.905 -2.786 4.303 1.00 1.33 H new ATOM 0 HB2 CYS A 59 62.239 -4.786 2.726 1.00 1.78 H new ATOM 0 HB3 CYS A 59 63.675 -4.320 1.835 1.00 1.78 H new ATOM 0 HG CYS A 59 63.512 -5.199 5.151 1.00 1.81 H new ATOM 988 N MET A 60 64.076 -1.351 1.627 1.00 2.25 N ATOM 989 CA MET A 60 65.198 -0.471 1.233 1.00 2.82 C ATOM 990 C MET A 60 65.333 0.571 2.326 1.00 2.49 C ATOM 991 O MET A 60 66.419 0.966 2.691 1.00 2.60 O ATOM 992 CB MET A 60 64.911 0.205 -0.102 1.00 3.75 C ATOM 993 CG MET A 60 64.836 -0.853 -1.197 1.00 4.44 C ATOM 994 SD MET A 60 66.355 -1.839 -1.196 1.00 5.37 S ATOM 995 CE MET A 60 67.506 -0.490 -1.553 1.00 5.65 C ATOM 0 H MET A 60 63.318 -1.443 0.951 1.00 2.25 H new ATOM 0 HA MET A 60 66.117 -1.045 1.114 1.00 2.82 H new ATOM 0 HB2 MET A 60 63.973 0.757 -0.049 1.00 3.75 H new ATOM 0 HB3 MET A 60 65.693 0.928 -0.332 1.00 3.75 H new ATOM 0 HG2 MET A 60 63.972 -1.498 -1.035 1.00 4.44 H new ATOM 0 HG3 MET A 60 64.701 -0.377 -2.168 1.00 4.44 H new ATOM 0 HE1 MET A 60 68.386 -0.887 -2.058 1.00 5.65 H new ATOM 0 HE2 MET A 60 67.019 0.244 -2.195 1.00 5.65 H new ATOM 0 HE3 MET A 60 67.807 -0.012 -0.621 1.00 5.65 H new