USER MOD reduce.3.24.130724 H: found=0, std=0, add=874, rem=0, adj=33 USER MOD reduce.3.24.130724 removed 871 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 110 LYS NZ :NH3+ 173:sc= 1.21 (180deg=0) USER MOD Set 1.2: A 123 ASN : amide:sc= 1.45 K(o=2.7,f=-3.1) USER MOD Set 2.1: A 12 SER OG : rot 37:sc= 0.013 USER MOD Set 2.2: A 38 HIS : no HD1:sc= -1.19 K(o=-8.8,f=-10!) USER MOD Set 2.3: A 49 HIS : no HD1:sc= -1.31 K(o=-8.8,f=-5.5) USER MOD Set 2.4: A 113 CYS SG : rot -138:sc= -0.984! USER MOD Set 2.5: A 118 HIS : no HD1:sc= -0.687 K(o=-8.8,f=-6.8) USER MOD Set 2.6: A 122 MET CE :methyl 163:sc= -4.69! (180deg=-3.02!) USER MOD Set 3.1: A 33 THR OG1 : rot -77:sc= 0.758 USER MOD Set 3.2: A 98 THR OG1 : rot 180:sc= 0.679 USER MOD Set 4.1: A 50 ASN : amide:sc= 0.411 K(o=2.6,f=-10!) USER MOD Set 4.2: A 114 THR OG1 : rot 134:sc= 2.18 USER MOD Set 5.1: A 35 THR OG1 : rot 180:sc= 0.34 USER MOD Set 5.2: A 96 SER OG : rot -111:sc= 0.283 USER MOD Set 6.1: A 16 MET CE :methyl -168:sc= 0 (180deg=0) USER MOD Set 6.2: A 47 MET CE :methyl -178:sc= -0.361 (180deg=-0.383) USER MOD Set 7.1: A 15 ASN : amide:sc= -1.6! K(o=-1.6!,f=-0.052) USER MOD Set 7.2: A 17 GLN : amide:sc= 0 X(o=-1.6,f=-1.6) USER MOD Set 8.1: A 13 ASN : amide:sc= 0.208 K(o=-1.8,f=-9.4!) USER MOD Set 8.2: A 19 ASN : amide:sc= -2.03 K(o=-1.8,f=-4.2!) USER MOD Set 9.1: A 6 CYS SG : rot -62:sc= -0.605! USER MOD Set 9.2: A 26 SER OG : rot 180:sc=-0.00382 USER MOD Set 9.3: A 29 CYS SG : rot -121:sc= -1.45! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -121:sc= 0.181 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.786 K(o=-0.79,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -132:sc= 0.937 (180deg=0.679) USER MOD Single : A 37 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0119) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -2.19! K(o=-2.2!,f=-0.67) USER MOD Single : A 44 LYS NZ :NH3+ -176:sc= 0.997 (180deg=0.856) USER MOD Single : A 46 SER OG : rot 180:sc= -0.38 USER MOD Single : A 55 LYS NZ :NH3+ -164:sc= -0.0492 (180deg=-0.31) USER MOD Single : A 59 MET CE :methyl -161:sc=-0.00454 (180deg=-0.575) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 THR OG1 : rot 110:sc= -0.564! USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 85 HIS : no HE2:sc= -0.265 K(o=-0.26,f=-5!) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.94 USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 SER OG : rot -170:sc= -0.264 USER MOD Single : A 103 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0118) USER MOD Single : A 109 TYR OH : rot 71:sc= 1.16 USER MOD Single : A 125 LYS NZ :NH3+ 175:sc= 1.17 (180deg=1.03) USER MOD Single : A 127 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 6 12.746 9.361 4.918 1.00 0.62 N ATOM 59 CA CYS A 6 12.440 8.182 5.716 1.00 0.41 C ATOM 60 C CYS A 6 10.934 8.032 5.883 1.00 0.34 C ATOM 61 O CYS A 6 10.452 7.128 6.567 1.00 0.34 O ATOM 62 CB CYS A 6 13.115 8.283 7.083 1.00 0.49 C ATOM 63 SG CYS A 6 14.922 8.498 7.003 1.00 0.59 S ATOM 0 HA CYS A 6 12.822 7.302 5.199 1.00 0.41 H new ATOM 0 HB2 CYS A 6 12.683 9.122 7.629 1.00 0.49 H new ATOM 0 HB3 CYS A 6 12.892 7.382 7.655 1.00 0.49 H new ATOM 0 HG CYS A 6 15.458 7.460 6.433 1.00 0.59 H new ATOM 68 N ALA A 7 10.193 8.920 5.246 1.00 0.32 N ATOM 69 CA ALA A 7 8.747 8.915 5.332 1.00 0.27 C ATOM 70 C ALA A 7 8.145 9.471 4.054 1.00 0.25 C ATOM 71 O ALA A 7 8.741 10.331 3.407 1.00 0.31 O ATOM 72 CB ALA A 7 8.288 9.725 6.531 1.00 0.31 C ATOM 0 H ALA A 7 10.575 9.661 4.658 1.00 0.32 H new ATOM 0 HA ALA A 7 8.406 7.887 5.459 1.00 0.27 H new ATOM 0 HB1 ALA A 7 7.199 9.713 6.583 1.00 0.31 H new ATOM 0 HB2 ALA A 7 8.700 9.291 7.442 1.00 0.31 H new ATOM 0 HB3 ALA A 7 8.635 10.753 6.430 1.00 0.31 H new ATOM 78 N ALA A 8 6.975 8.975 3.691 1.00 0.22 N ATOM 79 CA ALA A 8 6.291 9.432 2.492 1.00 0.22 C ATOM 80 C ALA A 8 4.786 9.412 2.699 1.00 0.19 C ATOM 81 O ALA A 8 4.251 8.510 3.343 1.00 0.20 O ATOM 82 CB ALA A 8 6.677 8.570 1.299 1.00 0.27 C ATOM 0 H ALA A 8 6.477 8.253 4.211 1.00 0.22 H new ATOM 0 HA ALA A 8 6.597 10.458 2.289 1.00 0.22 H new ATOM 0 HB1 ALA A 8 6.156 8.925 0.410 1.00 0.27 H new ATOM 0 HB2 ALA A 8 7.753 8.632 1.138 1.00 0.27 H new ATOM 0 HB3 ALA A 8 6.398 7.534 1.493 1.00 0.27 H new ATOM 88 N THR A 9 4.106 10.407 2.160 1.00 0.23 N ATOM 89 CA THR A 9 2.666 10.493 2.286 1.00 0.23 C ATOM 90 C THR A 9 1.993 10.193 0.950 1.00 0.23 C ATOM 91 O THR A 9 2.362 10.747 -0.089 1.00 0.29 O ATOM 92 CB THR A 9 2.231 11.883 2.794 1.00 0.29 C ATOM 93 OG1 THR A 9 2.872 12.165 4.047 1.00 0.84 O ATOM 94 CG2 THR A 9 0.720 11.957 2.972 1.00 0.70 C ATOM 0 H THR A 9 4.531 11.168 1.630 1.00 0.23 H new ATOM 0 HA THR A 9 2.353 9.748 3.017 1.00 0.23 H new ATOM 0 HB THR A 9 2.528 12.622 2.050 1.00 0.29 H new ATOM 0 HG1 THR A 9 2.594 13.049 4.365 1.00 0.84 H new ATOM 0 HG21 THR A 9 0.444 12.949 3.331 1.00 0.70 H new ATOM 0 HG22 THR A 9 0.231 11.768 2.016 1.00 0.70 H new ATOM 0 HG23 THR A 9 0.402 11.207 3.697 1.00 0.70 H new ATOM 102 N VAL A 10 1.028 9.292 0.986 1.00 0.21 N ATOM 103 CA VAL A 10 0.265 8.926 -0.191 1.00 0.22 C ATOM 104 C VAL A 10 -1.206 9.222 0.039 1.00 0.22 C ATOM 105 O VAL A 10 -1.790 8.783 1.028 1.00 0.26 O ATOM 106 CB VAL A 10 0.431 7.432 -0.538 1.00 0.29 C ATOM 107 CG1 VAL A 10 -0.438 7.058 -1.731 1.00 0.62 C ATOM 108 CG2 VAL A 10 1.889 7.105 -0.816 1.00 0.87 C ATOM 0 H VAL A 10 0.752 8.794 1.832 1.00 0.21 H new ATOM 0 HA VAL A 10 0.644 9.515 -1.026 1.00 0.22 H new ATOM 0 HB VAL A 10 0.106 6.844 0.320 1.00 0.29 H new ATOM 0 HG11 VAL A 10 -0.306 6.000 -1.960 1.00 0.62 H new ATOM 0 HG12 VAL A 10 -1.484 7.251 -1.494 1.00 0.62 H new ATOM 0 HG13 VAL A 10 -0.146 7.655 -2.595 1.00 0.62 H new ATOM 0 HG21 VAL A 10 1.985 6.047 -1.059 1.00 0.87 H new ATOM 0 HG22 VAL A 10 2.242 7.703 -1.656 1.00 0.87 H new ATOM 0 HG23 VAL A 10 2.487 7.330 0.067 1.00 0.87 H new ATOM 118 N GLU A 11 -1.800 9.975 -0.860 1.00 0.23 N ATOM 119 CA GLU A 11 -3.204 10.308 -0.744 1.00 0.25 C ATOM 120 C GLU A 11 -4.028 9.526 -1.752 1.00 0.23 C ATOM 121 O GLU A 11 -3.564 9.229 -2.856 1.00 0.29 O ATOM 122 CB GLU A 11 -3.416 11.810 -0.939 1.00 0.29 C ATOM 123 CG GLU A 11 -2.672 12.667 0.072 1.00 1.09 C ATOM 124 CD GLU A 11 -2.916 14.144 -0.126 1.00 1.31 C ATOM 125 OE1 GLU A 11 -3.963 14.645 0.336 1.00 1.14 O1- ATOM 126 OE2 GLU A 11 -2.060 14.817 -0.745 1.00 1.98 O ATOM 0 H GLU A 11 -1.335 10.368 -1.678 1.00 0.23 H new ATOM 0 HA GLU A 11 -3.536 10.035 0.258 1.00 0.25 H new ATOM 0 HB2 GLU A 11 -3.094 12.086 -1.943 1.00 0.29 H new ATOM 0 HB3 GLU A 11 -4.482 12.029 -0.874 1.00 0.29 H new ATOM 0 HG2 GLU A 11 -2.979 12.384 1.079 1.00 1.09 H new ATOM 0 HG3 GLU A 11 -1.603 12.466 -0.004 1.00 1.09 H new ATOM 133 N SER A 12 -5.235 9.171 -1.349 1.00 0.22 N ATOM 134 CA SER A 12 -6.197 8.560 -2.240 1.00 0.21 C ATOM 135 C SER A 12 -7.527 9.277 -2.063 1.00 0.20 C ATOM 136 O SER A 12 -7.941 9.573 -0.936 1.00 0.23 O ATOM 137 CB SER A 12 -6.341 7.059 -1.965 1.00 0.29 C ATOM 138 OG SER A 12 -7.162 6.440 -2.942 1.00 0.97 O ATOM 0 H SER A 12 -5.573 9.299 -0.395 1.00 0.22 H new ATOM 0 HA SER A 12 -5.854 8.657 -3.270 1.00 0.21 H new ATOM 0 HB2 SER A 12 -5.357 6.590 -1.962 1.00 0.29 H new ATOM 0 HB3 SER A 12 -6.770 6.907 -0.975 1.00 0.29 H new ATOM 0 HG SER A 12 -6.997 6.851 -3.816 1.00 0.97 H new ATOM 144 N ASN A 13 -8.193 9.558 -3.163 1.00 0.19 N ATOM 145 CA ASN A 13 -9.346 10.442 -3.135 1.00 0.24 C ATOM 146 C ASN A 13 -10.608 9.763 -3.656 1.00 0.24 C ATOM 147 O ASN A 13 -10.650 8.541 -3.819 1.00 0.19 O ATOM 148 CB ASN A 13 -9.053 11.713 -3.943 1.00 0.32 C ATOM 149 CG ASN A 13 -8.566 11.410 -5.347 1.00 0.34 C ATOM 150 OD1 ASN A 13 -9.362 11.188 -6.251 1.00 0.89 O ATOM 151 ND2 ASN A 13 -7.255 11.414 -5.543 1.00 1.14 N ATOM 0 H ASN A 13 -7.960 9.191 -4.085 1.00 0.19 H new ATOM 0 HA ASN A 13 -9.530 10.706 -2.094 1.00 0.24 H new ATOM 0 HB2 ASN A 13 -9.956 12.320 -3.999 1.00 0.32 H new ATOM 0 HB3 ASN A 13 -8.302 12.306 -3.421 1.00 0.32 H new ATOM 0 HD21 ASN A 13 -6.878 11.228 -6.472 1.00 1.14 H new ATOM 0 HD22 ASN A 13 -6.624 11.603 -4.765 1.00 1.14 H new ATOM 158 N ASP A 14 -11.627 10.570 -3.914 1.00 0.43 N ATOM 159 CA ASP A 14 -12.933 10.080 -4.345 1.00 0.51 C ATOM 160 C ASP A 14 -12.916 9.640 -5.806 1.00 0.43 C ATOM 161 O ASP A 14 -13.771 8.867 -6.240 1.00 0.48 O ATOM 162 CB ASP A 14 -13.982 11.178 -4.157 1.00 0.81 C ATOM 163 CG ASP A 14 -13.677 12.408 -4.990 1.00 1.53 C ATOM 164 OD1 ASP A 14 -12.627 13.043 -4.751 1.00 2.26 O1- ATOM 165 OD2 ASP A 14 -14.473 12.737 -5.895 1.00 1.86 O ATOM 0 H ASP A 14 -11.574 11.585 -3.831 1.00 0.43 H new ATOM 0 HA ASP A 14 -13.183 9.213 -3.733 1.00 0.51 H new ATOM 0 HB2 ASP A 14 -14.964 10.791 -4.429 1.00 0.81 H new ATOM 0 HB3 ASP A 14 -14.030 11.457 -3.104 1.00 0.81 H new ATOM 170 N ASN A 15 -11.932 10.111 -6.562 1.00 0.45 N ATOM 171 CA ASN A 15 -11.858 9.799 -7.985 1.00 0.48 C ATOM 172 C ASN A 15 -11.228 8.423 -8.188 1.00 0.41 C ATOM 173 O ASN A 15 -10.934 8.009 -9.311 1.00 0.47 O ATOM 174 CB ASN A 15 -11.063 10.873 -8.739 1.00 0.60 C ATOM 175 CG ASN A 15 -11.290 10.834 -10.242 1.00 0.93 C ATOM 176 OD1 ASN A 15 -10.387 11.125 -11.024 1.00 1.59 O ATOM 177 ND2 ASN A 15 -12.508 10.512 -10.657 1.00 1.58 N ATOM 0 H ASN A 15 -11.179 10.706 -6.217 1.00 0.45 H new ATOM 0 HA ASN A 15 -12.870 9.784 -8.389 1.00 0.48 H new ATOM 0 HB2 ASN A 15 -11.342 11.856 -8.360 1.00 0.60 H new ATOM 0 HB3 ASN A 15 -10.001 10.742 -8.534 1.00 0.60 H new ATOM 0 HD21 ASN A 15 -12.720 10.500 -11.655 1.00 1.58 H new ATOM 0 HD22 ASN A 15 -13.232 10.276 -9.979 1.00 1.58 H new ATOM 184 N MET A 16 -11.025 7.729 -7.066 1.00 0.36 N ATOM 185 CA MET A 16 -10.545 6.350 -7.057 1.00 0.39 C ATOM 186 C MET A 16 -9.155 6.238 -7.665 1.00 0.38 C ATOM 187 O MET A 16 -8.947 5.522 -8.642 1.00 0.54 O ATOM 188 CB MET A 16 -11.535 5.437 -7.791 1.00 0.50 C ATOM 189 CG MET A 16 -12.841 5.236 -7.042 1.00 0.58 C ATOM 190 SD MET A 16 -14.008 4.200 -7.941 1.00 1.03 S ATOM 191 CE MET A 16 -15.366 4.143 -6.775 1.00 1.92 C ATOM 0 H MET A 16 -11.190 8.112 -6.135 1.00 0.36 H new ATOM 0 HA MET A 16 -10.474 6.026 -6.019 1.00 0.39 H new ATOM 0 HB2 MET A 16 -11.749 5.861 -8.772 1.00 0.50 H new ATOM 0 HB3 MET A 16 -11.068 4.467 -7.958 1.00 0.50 H new ATOM 0 HG2 MET A 16 -12.633 4.784 -6.072 1.00 0.58 H new ATOM 0 HG3 MET A 16 -13.297 6.207 -6.849 1.00 0.58 H new ATOM 0 HE1 MET A 16 -16.076 3.375 -7.081 1.00 1.92 H new ATOM 0 HE2 MET A 16 -14.983 3.908 -5.782 1.00 1.92 H new ATOM 0 HE3 MET A 16 -15.866 5.111 -6.751 1.00 1.92 H new ATOM 201 N GLN A 17 -8.204 6.942 -7.072 1.00 0.28 N ATOM 202 CA GLN A 17 -6.838 6.932 -7.565 1.00 0.33 C ATOM 203 C GLN A 17 -5.865 7.376 -6.483 1.00 0.28 C ATOM 204 O GLN A 17 -6.218 8.157 -5.596 1.00 0.40 O ATOM 205 CB GLN A 17 -6.699 7.861 -8.773 1.00 0.44 C ATOM 206 CG GLN A 17 -7.031 9.309 -8.467 1.00 0.77 C ATOM 207 CD GLN A 17 -6.610 10.245 -9.578 1.00 1.21 C ATOM 208 OE1 GLN A 17 -7.378 10.529 -10.495 1.00 1.78 O ATOM 209 NE2 GLN A 17 -5.377 10.725 -9.511 1.00 1.86 N ATOM 0 H GLN A 17 -8.354 7.527 -6.250 1.00 0.28 H new ATOM 0 HA GLN A 17 -6.601 5.910 -7.860 1.00 0.33 H new ATOM 0 HB2 GLN A 17 -5.678 7.803 -9.150 1.00 0.44 H new ATOM 0 HB3 GLN A 17 -7.353 7.508 -9.570 1.00 0.44 H new ATOM 0 HG2 GLN A 17 -8.104 9.406 -8.301 1.00 0.77 H new ATOM 0 HG3 GLN A 17 -6.538 9.604 -7.541 1.00 0.77 H new ATOM 0 HE21 GLN A 17 -4.770 10.465 -8.733 1.00 1.86 H new ATOM 0 HE22 GLN A 17 -5.035 11.354 -10.237 1.00 1.86 H new ATOM 218 N PHE A 18 -4.649 6.862 -6.563 1.00 0.30 N ATOM 219 CA PHE A 18 -3.558 7.329 -5.728 1.00 0.27 C ATOM 220 C PHE A 18 -2.930 8.560 -6.363 1.00 0.33 C ATOM 221 O PHE A 18 -2.824 8.655 -7.590 1.00 0.44 O ATOM 222 CB PHE A 18 -2.490 6.242 -5.567 1.00 0.29 C ATOM 223 CG PHE A 18 -2.909 5.075 -4.720 1.00 0.25 C ATOM 224 CD1 PHE A 18 -3.333 5.262 -3.413 1.00 0.24 C ATOM 225 CD2 PHE A 18 -2.863 3.788 -5.227 1.00 0.27 C ATOM 226 CE1 PHE A 18 -3.704 4.186 -2.631 1.00 0.25 C ATOM 227 CE2 PHE A 18 -3.227 2.708 -4.449 1.00 0.26 C ATOM 228 CZ PHE A 18 -3.649 2.907 -3.149 1.00 0.28 C ATOM 0 H PHE A 18 -4.392 6.113 -7.206 1.00 0.30 H new ATOM 0 HA PHE A 18 -3.955 7.575 -4.743 1.00 0.27 H new ATOM 0 HB2 PHE A 18 -2.211 5.876 -6.555 1.00 0.29 H new ATOM 0 HB3 PHE A 18 -1.598 6.690 -5.130 1.00 0.29 H new ATOM 0 HD1 PHE A 18 -3.374 6.260 -3.002 1.00 0.24 H new ATOM 0 HD2 PHE A 18 -2.538 3.627 -6.244 1.00 0.27 H new ATOM 0 HE1 PHE A 18 -4.037 4.344 -1.616 1.00 0.25 H new ATOM 0 HE2 PHE A 18 -3.182 1.709 -4.856 1.00 0.26 H new ATOM 0 HZ PHE A 18 -3.936 2.064 -2.538 1.00 0.28 H new ATOM 238 N ASN A 19 -2.525 9.503 -5.524 1.00 0.35 N ATOM 239 CA ASN A 19 -1.892 10.734 -5.990 1.00 0.49 C ATOM 240 C ASN A 19 -0.516 10.457 -6.589 1.00 0.36 C ATOM 241 O ASN A 19 0.007 11.266 -7.355 1.00 0.45 O ATOM 242 CB ASN A 19 -1.769 11.745 -4.847 1.00 0.71 C ATOM 243 CG ASN A 19 -3.110 12.304 -4.399 1.00 1.33 C ATOM 244 OD1 ASN A 19 -4.153 11.664 -4.544 1.00 2.31 O ATOM 245 ND2 ASN A 19 -3.092 13.501 -3.839 1.00 1.42 N ATOM 0 H ASN A 19 -2.623 9.440 -4.511 1.00 0.35 H new ATOM 0 HA ASN A 19 -2.527 11.155 -6.769 1.00 0.49 H new ATOM 0 HB2 ASN A 19 -1.279 11.267 -3.998 1.00 0.71 H new ATOM 0 HB3 ASN A 19 -1.127 12.567 -5.164 1.00 0.71 H new ATOM 0 HD21 ASN A 19 -3.960 13.924 -3.511 1.00 1.42 H new ATOM 0 HD22 ASN A 19 -2.210 14.002 -3.735 1.00 1.42 H new ATOM 252 N THR A 20 0.066 9.315 -6.242 1.00 0.36 N ATOM 253 CA THR A 20 1.354 8.917 -6.787 1.00 0.33 C ATOM 254 C THR A 20 1.304 7.465 -7.250 1.00 0.24 C ATOM 255 O THR A 20 0.607 6.639 -6.660 1.00 0.32 O ATOM 256 CB THR A 20 2.499 9.105 -5.762 1.00 0.53 C ATOM 257 OG1 THR A 20 3.764 8.777 -6.360 1.00 1.12 O ATOM 258 CG2 THR A 20 2.285 8.245 -4.526 1.00 0.44 C ATOM 0 H THR A 20 -0.337 8.648 -5.584 1.00 0.36 H new ATOM 0 HA THR A 20 1.562 9.564 -7.639 1.00 0.33 H new ATOM 0 HB THR A 20 2.499 10.152 -5.458 1.00 0.53 H new ATOM 0 HG1 THR A 20 4.189 8.055 -5.851 1.00 1.12 H new ATOM 0 HG21 THR A 20 3.107 8.401 -3.827 1.00 0.44 H new ATOM 0 HG22 THR A 20 1.345 8.522 -4.048 1.00 0.44 H new ATOM 0 HG23 THR A 20 2.249 7.195 -4.815 1.00 0.44 H new ATOM 266 N LYS A 21 2.026 7.167 -8.318 1.00 0.23 N ATOM 267 CA LYS A 21 2.057 5.826 -8.878 1.00 0.31 C ATOM 268 C LYS A 21 3.412 5.169 -8.608 1.00 0.23 C ATOM 269 O LYS A 21 3.611 3.980 -8.866 1.00 0.28 O ATOM 270 CB LYS A 21 1.792 5.896 -10.386 1.00 0.50 C ATOM 271 CG LYS A 21 1.639 4.538 -11.057 1.00 0.91 C ATOM 272 CD LYS A 21 1.554 4.677 -12.567 1.00 0.85 C ATOM 273 CE LYS A 21 1.427 3.324 -13.246 1.00 1.30 C ATOM 274 NZ LYS A 21 1.494 3.436 -14.726 1.00 2.18 N1+ ATOM 0 H LYS A 21 2.603 7.843 -8.818 1.00 0.23 H new ATOM 0 HA LYS A 21 1.282 5.222 -8.405 1.00 0.31 H new ATOM 0 HB2 LYS A 21 0.886 6.478 -10.558 1.00 0.50 H new ATOM 0 HB3 LYS A 21 2.611 6.434 -10.863 1.00 0.50 H new ATOM 0 HG2 LYS A 21 2.485 3.903 -10.795 1.00 0.91 H new ATOM 0 HG3 LYS A 21 0.742 4.044 -10.684 1.00 0.91 H new ATOM 0 HD2 LYS A 21 0.697 5.298 -12.828 1.00 0.85 H new ATOM 0 HD3 LYS A 21 2.443 5.188 -12.937 1.00 0.85 H new ATOM 0 HE2 LYS A 21 2.223 2.666 -12.896 1.00 1.30 H new ATOM 0 HE3 LYS A 21 0.482 2.862 -12.960 1.00 1.30 H new ATOM 0 HZ1 LYS A 21 1.403 2.491 -15.150 1.00 2.18 H new ATOM 0 HZ2 LYS A 21 0.720 4.043 -15.064 1.00 2.18 H new ATOM 0 HZ3 LYS A 21 2.406 3.853 -15.002 1.00 2.18 H new ATOM 288 N ASP A 22 4.339 5.946 -8.065 1.00 0.20 N ATOM 289 CA ASP A 22 5.697 5.465 -7.841 1.00 0.22 C ATOM 290 C ASP A 22 6.211 5.913 -6.480 1.00 0.20 C ATOM 291 O ASP A 22 6.116 7.091 -6.127 1.00 0.24 O ATOM 292 CB ASP A 22 6.626 5.978 -8.944 1.00 0.34 C ATOM 293 CG ASP A 22 8.032 5.422 -8.833 1.00 1.26 C ATOM 294 OD1 ASP A 22 8.289 4.318 -9.360 1.00 1.86 O1- ATOM 295 OD2 ASP A 22 8.883 6.075 -8.193 1.00 2.06 O ATOM 0 H ASP A 22 4.177 6.909 -7.772 1.00 0.20 H new ATOM 0 HA ASP A 22 5.682 4.375 -7.864 1.00 0.22 H new ATOM 0 HB2 ASP A 22 6.210 5.712 -9.916 1.00 0.34 H new ATOM 0 HB3 ASP A 22 6.666 7.066 -8.902 1.00 0.34 H new ATOM 300 N ILE A 23 6.742 4.968 -5.717 1.00 0.19 N ATOM 301 CA ILE A 23 7.303 5.255 -4.406 1.00 0.21 C ATOM 302 C ILE A 23 8.747 4.786 -4.339 1.00 0.27 C ATOM 303 O ILE A 23 9.064 3.654 -4.712 1.00 0.32 O ATOM 304 CB ILE A 23 6.499 4.566 -3.279 1.00 0.21 C ATOM 305 CG1 ILE A 23 5.049 5.062 -3.277 1.00 0.22 C ATOM 306 CG2 ILE A 23 7.155 4.803 -1.921 1.00 0.26 C ATOM 307 CD1 ILE A 23 4.193 4.436 -2.196 1.00 0.23 C ATOM 0 H ILE A 23 6.796 3.986 -5.988 1.00 0.19 H new ATOM 0 HA ILE A 23 7.252 6.334 -4.260 1.00 0.21 H new ATOM 0 HB ILE A 23 6.495 3.492 -3.467 1.00 0.21 H new ATOM 0 HG12 ILE A 23 5.045 6.145 -3.150 1.00 0.22 H new ATOM 0 HG13 ILE A 23 4.602 4.853 -4.249 1.00 0.22 H new ATOM 0 HG21 ILE A 23 6.572 4.309 -1.144 1.00 0.26 H new ATOM 0 HG22 ILE A 23 8.166 4.396 -1.929 1.00 0.26 H new ATOM 0 HG23 ILE A 23 7.196 5.873 -1.719 1.00 0.26 H new ATOM 0 HD11 ILE A 23 3.181 4.835 -2.257 1.00 0.23 H new ATOM 0 HD12 ILE A 23 4.166 3.355 -2.334 1.00 0.23 H new ATOM 0 HD13 ILE A 23 4.616 4.666 -1.218 1.00 0.23 H new ATOM 319 N GLN A 24 9.617 5.660 -3.871 1.00 0.34 N ATOM 320 CA GLN A 24 11.019 5.326 -3.716 1.00 0.41 C ATOM 321 C GLN A 24 11.366 5.175 -2.248 1.00 0.35 C ATOM 322 O GLN A 24 11.099 6.064 -1.437 1.00 0.39 O ATOM 323 CB GLN A 24 11.912 6.382 -4.361 1.00 0.57 C ATOM 324 CG GLN A 24 11.808 6.412 -5.877 1.00 0.67 C ATOM 325 CD GLN A 24 12.761 7.405 -6.512 1.00 0.86 C ATOM 326 OE1 GLN A 24 13.230 7.199 -7.630 1.00 1.32 O ATOM 327 NE2 GLN A 24 13.054 8.486 -5.810 1.00 1.46 N ATOM 0 H GLN A 24 9.376 6.611 -3.591 1.00 0.34 H new ATOM 0 HA GLN A 24 11.196 4.377 -4.222 1.00 0.41 H new ATOM 0 HB2 GLN A 24 11.647 7.363 -3.966 1.00 0.57 H new ATOM 0 HB3 GLN A 24 12.948 6.194 -4.078 1.00 0.57 H new ATOM 0 HG2 GLN A 24 12.013 5.416 -6.270 1.00 0.67 H new ATOM 0 HG3 GLN A 24 10.786 6.663 -6.162 1.00 0.67 H new ATOM 0 HE21 GLN A 24 12.644 8.620 -4.886 1.00 1.46 H new ATOM 0 HE22 GLN A 24 13.690 9.186 -6.193 1.00 1.46 H new ATOM 336 N VAL A 25 11.941 4.037 -1.913 1.00 0.31 N ATOM 337 CA VAL A 25 12.351 3.759 -0.552 1.00 0.25 C ATOM 338 C VAL A 25 13.865 3.802 -0.448 1.00 0.26 C ATOM 339 O VAL A 25 14.564 3.085 -1.164 1.00 0.30 O ATOM 340 CB VAL A 25 11.841 2.383 -0.078 1.00 0.23 C ATOM 341 CG1 VAL A 25 12.293 2.102 1.347 1.00 0.22 C ATOM 342 CG2 VAL A 25 10.325 2.311 -0.183 1.00 0.23 C ATOM 0 H VAL A 25 12.136 3.284 -2.572 1.00 0.31 H new ATOM 0 HA VAL A 25 11.914 4.524 0.090 1.00 0.25 H new ATOM 0 HB VAL A 25 12.268 1.618 -0.727 1.00 0.23 H new ATOM 0 HG11 VAL A 25 11.922 1.126 1.661 1.00 0.22 H new ATOM 0 HG12 VAL A 25 13.382 2.107 1.391 1.00 0.22 H new ATOM 0 HG13 VAL A 25 11.899 2.871 2.012 1.00 0.22 H new ATOM 0 HG21 VAL A 25 9.983 1.333 0.156 1.00 0.23 H new ATOM 0 HG22 VAL A 25 9.880 3.087 0.440 1.00 0.23 H new ATOM 0 HG23 VAL A 25 10.025 2.461 -1.220 1.00 0.23 H new ATOM 352 N SER A 26 14.364 4.653 0.427 1.00 0.27 N ATOM 353 CA SER A 26 15.794 4.806 0.603 1.00 0.29 C ATOM 354 C SER A 26 16.367 3.665 1.433 1.00 0.26 C ATOM 355 O SER A 26 15.945 3.427 2.567 1.00 0.25 O ATOM 356 CB SER A 26 16.109 6.146 1.271 1.00 0.36 C ATOM 357 OG SER A 26 17.504 6.294 1.481 1.00 1.16 O ATOM 0 H SER A 26 13.798 5.251 1.029 1.00 0.27 H new ATOM 0 HA SER A 26 16.258 4.782 -0.383 1.00 0.29 H new ATOM 0 HB2 SER A 26 15.743 6.962 0.648 1.00 0.36 H new ATOM 0 HB3 SER A 26 15.585 6.213 2.224 1.00 0.36 H new ATOM 0 HG SER A 26 17.681 7.158 1.908 1.00 1.16 H new ATOM 363 N LYS A 27 17.329 2.962 0.850 1.00 0.32 N ATOM 364 CA LYS A 27 18.040 1.897 1.545 1.00 0.36 C ATOM 365 C LYS A 27 18.930 2.486 2.635 1.00 0.42 C ATOM 366 O LYS A 27 19.324 1.802 3.580 1.00 0.54 O ATOM 367 CB LYS A 27 18.892 1.104 0.550 1.00 0.45 C ATOM 368 CG LYS A 27 19.572 -0.111 1.157 1.00 0.82 C ATOM 369 CD LYS A 27 20.610 -0.704 0.217 1.00 0.86 C ATOM 370 CE LYS A 27 20.002 -1.128 -1.109 1.00 0.98 C ATOM 371 NZ LYS A 27 20.990 -1.819 -1.976 1.00 0.97 N1+ ATOM 0 H LYS A 27 17.637 3.112 -0.111 1.00 0.32 H new ATOM 0 HA LYS A 27 17.313 1.228 2.005 1.00 0.36 H new ATOM 0 HB2 LYS A 27 18.261 0.780 -0.277 1.00 0.45 H new ATOM 0 HB3 LYS A 27 19.653 1.763 0.131 1.00 0.45 H new ATOM 0 HG2 LYS A 27 20.050 0.171 2.095 1.00 0.82 H new ATOM 0 HG3 LYS A 27 18.823 -0.866 1.395 1.00 0.82 H new ATOM 0 HD2 LYS A 27 21.397 0.029 0.037 1.00 0.86 H new ATOM 0 HD3 LYS A 27 21.079 -1.565 0.692 1.00 0.86 H new ATOM 0 HE2 LYS A 27 19.155 -1.789 -0.925 1.00 0.98 H new ATOM 0 HE3 LYS A 27 19.615 -0.251 -1.628 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 20.536 -2.092 -2.871 1.00 0.97 H new ATOM 0 HZ2 LYS A 27 21.786 -1.180 -2.173 1.00 0.97 H new ATOM 0 HZ3 LYS A 27 21.341 -2.670 -1.492 1.00 0.97 H new ATOM 385 N ALA A 28 19.232 3.772 2.499 1.00 0.44 N ATOM 386 CA ALA A 28 20.082 4.466 3.451 1.00 0.53 C ATOM 387 C ALA A 28 19.312 4.799 4.722 1.00 0.49 C ATOM 388 O ALA A 28 19.893 5.202 5.729 1.00 0.63 O ATOM 389 CB ALA A 28 20.645 5.731 2.827 1.00 0.65 C ATOM 0 H ALA A 28 18.897 4.356 1.733 1.00 0.44 H new ATOM 0 HA ALA A 28 20.909 3.807 3.717 1.00 0.53 H new ATOM 0 HB1 ALA A 28 21.280 6.242 3.550 1.00 0.65 H new ATOM 0 HB2 ALA A 28 21.233 5.472 1.947 1.00 0.65 H new ATOM 0 HB3 ALA A 28 19.826 6.388 2.535 1.00 0.65 H new ATOM 395 N CYS A 29 18.003 4.619 4.670 1.00 0.37 N ATOM 396 CA CYS A 29 17.153 4.869 5.817 1.00 0.40 C ATOM 397 C CYS A 29 16.903 3.571 6.567 1.00 0.40 C ATOM 398 O CYS A 29 16.780 2.508 5.961 1.00 0.40 O ATOM 399 CB CYS A 29 15.828 5.486 5.364 1.00 0.41 C ATOM 400 SG CYS A 29 16.005 7.136 4.608 1.00 0.49 S ATOM 0 H CYS A 29 17.505 4.299 3.839 1.00 0.37 H new ATOM 0 HA CYS A 29 17.653 5.570 6.485 1.00 0.40 H new ATOM 0 HB2 CYS A 29 15.353 4.817 4.647 1.00 0.41 H new ATOM 0 HB3 CYS A 29 15.160 5.560 6.222 1.00 0.41 H new ATOM 0 HG CYS A 29 15.315 8.002 5.289 1.00 0.49 H new ATOM 405 N LYS A 30 16.860 3.659 7.887 1.00 0.49 N ATOM 406 CA LYS A 30 16.608 2.500 8.726 1.00 0.59 C ATOM 407 C LYS A 30 15.123 2.168 8.733 1.00 0.51 C ATOM 408 O LYS A 30 14.733 1.017 8.562 1.00 0.52 O ATOM 409 CB LYS A 30 17.100 2.764 10.153 1.00 0.81 C ATOM 410 CG LYS A 30 16.786 1.647 11.140 1.00 1.42 C ATOM 411 CD LYS A 30 17.484 0.350 10.769 1.00 2.13 C ATOM 412 CE LYS A 30 17.171 -0.749 11.770 1.00 2.73 C ATOM 413 NZ LYS A 30 15.741 -1.161 11.728 1.00 3.49 N1+ ATOM 0 H LYS A 30 16.998 4.528 8.403 1.00 0.49 H new ATOM 0 HA LYS A 30 17.153 1.648 8.320 1.00 0.59 H new ATOM 0 HB2 LYS A 30 18.178 2.920 10.130 1.00 0.81 H new ATOM 0 HB3 LYS A 30 16.651 3.689 10.514 1.00 0.81 H new ATOM 0 HG2 LYS A 30 17.092 1.951 12.141 1.00 1.42 H new ATOM 0 HG3 LYS A 30 15.709 1.483 11.172 1.00 1.42 H new ATOM 0 HD2 LYS A 30 17.171 0.038 9.773 1.00 2.13 H new ATOM 0 HD3 LYS A 30 18.561 0.512 10.728 1.00 2.13 H new ATOM 0 HE2 LYS A 30 17.802 -1.614 11.566 1.00 2.73 H new ATOM 0 HE3 LYS A 30 17.418 -0.404 12.774 1.00 2.73 H new ATOM 0 HZ1 LYS A 30 15.360 -1.192 12.695 1.00 3.49 H new ATOM 0 HZ2 LYS A 30 15.199 -0.475 11.165 1.00 3.49 H new ATOM 0 HZ3 LYS A 30 15.664 -2.103 11.295 1.00 3.49 H new ATOM 427 N GLU A 31 14.299 3.186 8.911 1.00 0.51 N ATOM 428 CA GLU A 31 12.859 3.003 8.951 1.00 0.52 C ATOM 429 C GLU A 31 12.202 3.876 7.896 1.00 0.42 C ATOM 430 O GLU A 31 12.498 5.067 7.798 1.00 0.44 O ATOM 431 CB GLU A 31 12.300 3.369 10.331 1.00 0.69 C ATOM 432 CG GLU A 31 12.938 2.618 11.492 1.00 1.15 C ATOM 433 CD GLU A 31 12.672 1.127 11.461 1.00 1.39 C ATOM 434 OE1 GLU A 31 11.517 0.716 11.696 1.00 1.71 O ATOM 435 OE2 GLU A 31 13.614 0.356 11.179 1.00 2.00 O1- ATOM 0 H GLU A 31 14.605 4.152 9.031 1.00 0.51 H new ATOM 0 HA GLU A 31 12.642 1.954 8.752 1.00 0.52 H new ATOM 0 HB2 GLU A 31 12.433 4.439 10.490 1.00 0.69 H new ATOM 0 HB3 GLU A 31 11.227 3.177 10.337 1.00 0.69 H new ATOM 0 HG2 GLU A 31 14.015 2.788 11.478 1.00 1.15 H new ATOM 0 HG3 GLU A 31 12.563 3.027 12.430 1.00 1.15 H new ATOM 442 N PHE A 32 11.331 3.284 7.100 1.00 0.36 N ATOM 443 CA PHE A 32 10.590 4.038 6.107 1.00 0.30 C ATOM 444 C PHE A 32 9.100 3.921 6.388 1.00 0.25 C ATOM 445 O PHE A 32 8.532 2.825 6.346 1.00 0.29 O ATOM 446 CB PHE A 32 10.910 3.541 4.697 1.00 0.32 C ATOM 447 CG PHE A 32 10.455 4.475 3.608 1.00 0.30 C ATOM 448 CD1 PHE A 32 11.253 5.538 3.221 1.00 0.30 C ATOM 449 CD2 PHE A 32 9.238 4.291 2.969 1.00 0.32 C ATOM 450 CE1 PHE A 32 10.849 6.402 2.223 1.00 0.32 C ATOM 451 CE2 PHE A 32 8.830 5.154 1.968 1.00 0.34 C ATOM 452 CZ PHE A 32 9.636 6.209 1.596 1.00 0.34 C ATOM 0 H PHE A 32 11.120 2.286 7.122 1.00 0.36 H new ATOM 0 HA PHE A 32 10.885 5.086 6.167 1.00 0.30 H new ATOM 0 HB2 PHE A 32 11.986 3.392 4.609 1.00 0.32 H new ATOM 0 HB3 PHE A 32 10.441 2.568 4.549 1.00 0.32 H new ATOM 0 HD1 PHE A 32 12.205 5.694 3.707 1.00 0.30 H new ATOM 0 HD2 PHE A 32 8.603 3.466 3.256 1.00 0.32 H new ATOM 0 HE1 PHE A 32 11.482 7.228 1.934 1.00 0.32 H new ATOM 0 HE2 PHE A 32 7.880 5.001 1.478 1.00 0.34 H new ATOM 0 HZ PHE A 32 9.318 6.883 0.815 1.00 0.34 H new ATOM 462 N THR A 33 8.481 5.045 6.692 1.00 0.21 N ATOM 463 CA THR A 33 7.076 5.071 7.057 1.00 0.19 C ATOM 464 C THR A 33 6.245 5.752 5.976 1.00 0.17 C ATOM 465 O THR A 33 6.577 6.840 5.512 1.00 0.26 O ATOM 466 CB THR A 33 6.879 5.797 8.403 1.00 0.24 C ATOM 467 OG1 THR A 33 7.673 5.163 9.415 1.00 0.32 O ATOM 468 CG2 THR A 33 5.417 5.791 8.829 1.00 0.26 C ATOM 0 H THR A 33 8.932 5.960 6.694 1.00 0.21 H new ATOM 0 HA THR A 33 6.738 4.040 7.158 1.00 0.19 H new ATOM 0 HB THR A 33 7.194 6.833 8.276 1.00 0.24 H new ATOM 0 HG1 THR A 33 7.238 4.332 9.699 1.00 0.32 H new ATOM 0 HG21 THR A 33 5.313 6.311 9.781 1.00 0.26 H new ATOM 0 HG22 THR A 33 4.816 6.296 8.073 1.00 0.26 H new ATOM 0 HG23 THR A 33 5.074 4.762 8.938 1.00 0.26 H new ATOM 476 N ILE A 34 5.172 5.096 5.573 1.00 0.16 N ATOM 477 CA ILE A 34 4.283 5.639 4.565 1.00 0.17 C ATOM 478 C ILE A 34 2.931 5.963 5.179 1.00 0.17 C ATOM 479 O ILE A 34 2.301 5.106 5.801 1.00 0.21 O ATOM 480 CB ILE A 34 4.086 4.657 3.389 1.00 0.18 C ATOM 481 CG1 ILE A 34 5.437 4.315 2.754 1.00 0.19 C ATOM 482 CG2 ILE A 34 3.132 5.250 2.356 1.00 0.23 C ATOM 483 CD1 ILE A 34 5.343 3.325 1.610 1.00 0.22 C ATOM 0 H ILE A 34 4.895 4.182 5.931 1.00 0.16 H new ATOM 0 HA ILE A 34 4.744 6.548 4.179 1.00 0.17 H new ATOM 0 HB ILE A 34 3.644 3.736 3.769 1.00 0.18 H new ATOM 0 HG12 ILE A 34 5.900 5.233 2.391 1.00 0.19 H new ATOM 0 HG13 ILE A 34 6.096 3.908 3.521 1.00 0.19 H new ATOM 0 HG21 ILE A 34 3.003 4.546 1.534 1.00 0.23 H new ATOM 0 HG22 ILE A 34 2.166 5.444 2.822 1.00 0.23 H new ATOM 0 HG23 ILE A 34 3.544 6.184 1.974 1.00 0.23 H new ATOM 0 HD11 ILE A 34 6.339 3.133 1.212 1.00 0.22 H new ATOM 0 HD12 ILE A 34 4.910 2.392 1.971 1.00 0.22 H new ATOM 0 HD13 ILE A 34 4.711 3.737 0.823 1.00 0.22 H new ATOM 495 N THR A 35 2.499 7.199 5.021 1.00 0.18 N ATOM 496 CA THR A 35 1.218 7.631 5.541 1.00 0.19 C ATOM 497 C THR A 35 0.191 7.741 4.420 1.00 0.17 C ATOM 498 O THR A 35 0.409 8.436 3.432 1.00 0.20 O ATOM 499 CB THR A 35 1.339 8.985 6.268 1.00 0.23 C ATOM 500 OG1 THR A 35 2.284 8.875 7.344 1.00 0.23 O ATOM 501 CG2 THR A 35 -0.008 9.440 6.815 1.00 0.28 C ATOM 0 H THR A 35 3.022 7.926 4.533 1.00 0.18 H new ATOM 0 HA THR A 35 0.885 6.880 6.258 1.00 0.19 H new ATOM 0 HB THR A 35 1.684 9.727 5.548 1.00 0.23 H new ATOM 0 HG1 THR A 35 2.359 9.738 7.803 1.00 0.23 H new ATOM 0 HG21 THR A 35 0.110 10.398 7.322 1.00 0.28 H new ATOM 0 HG22 THR A 35 -0.716 9.549 5.994 1.00 0.28 H new ATOM 0 HG23 THR A 35 -0.383 8.699 7.521 1.00 0.28 H new ATOM 509 N LEU A 36 -0.915 7.038 4.578 1.00 0.16 N ATOM 510 CA LEU A 36 -1.997 7.075 3.613 1.00 0.14 C ATOM 511 C LEU A 36 -3.090 8.006 4.109 1.00 0.17 C ATOM 512 O LEU A 36 -3.518 7.911 5.259 1.00 0.20 O ATOM 513 CB LEU A 36 -2.571 5.671 3.402 1.00 0.16 C ATOM 514 CG LEU A 36 -3.650 5.560 2.320 1.00 0.14 C ATOM 515 CD1 LEU A 36 -3.050 5.746 0.936 1.00 0.17 C ATOM 516 CD2 LEU A 36 -4.371 4.223 2.414 1.00 0.18 C ATOM 0 H LEU A 36 -1.088 6.427 5.376 1.00 0.16 H new ATOM 0 HA LEU A 36 -1.609 7.442 2.662 1.00 0.14 H new ATOM 0 HB2 LEU A 36 -1.753 4.997 3.147 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -2.989 5.322 4.346 1.00 0.16 H new ATOM 0 HG LEU A 36 -4.377 6.355 2.486 1.00 0.14 H new ATOM 0 HD11 LEU A 36 -3.835 5.663 0.185 1.00 0.17 H new ATOM 0 HD12 LEU A 36 -2.587 6.731 0.869 1.00 0.17 H new ATOM 0 HD13 LEU A 36 -2.297 4.978 0.760 1.00 0.17 H new ATOM 0 HD21 LEU A 36 -5.133 4.165 1.637 1.00 0.18 H new ATOM 0 HD22 LEU A 36 -3.654 3.413 2.280 1.00 0.18 H new ATOM 0 HD23 LEU A 36 -4.843 4.132 3.392 1.00 0.18 H new ATOM 528 N LYS A 37 -3.533 8.906 3.253 1.00 0.21 N ATOM 529 CA LYS A 37 -4.575 9.847 3.620 1.00 0.27 C ATOM 530 C LYS A 37 -5.707 9.795 2.604 1.00 0.20 C ATOM 531 O LYS A 37 -5.515 10.087 1.423 1.00 0.22 O ATOM 532 CB LYS A 37 -3.996 11.263 3.727 1.00 0.42 C ATOM 533 CG LYS A 37 -4.926 12.255 4.402 1.00 1.22 C ATOM 534 CD LYS A 37 -4.199 13.543 4.753 1.00 1.21 C ATOM 535 CE LYS A 37 -5.086 14.492 5.548 1.00 2.09 C ATOM 536 NZ LYS A 37 -6.227 15.002 4.742 1.00 2.62 N1+ ATOM 0 H LYS A 37 -3.188 9.006 2.298 1.00 0.21 H new ATOM 0 HA LYS A 37 -4.978 9.571 4.594 1.00 0.27 H new ATOM 0 HB2 LYS A 37 -3.059 11.221 4.282 1.00 0.42 H new ATOM 0 HB3 LYS A 37 -3.758 11.625 2.727 1.00 0.42 H new ATOM 0 HG2 LYS A 37 -5.765 12.477 3.743 1.00 1.22 H new ATOM 0 HG3 LYS A 37 -5.340 11.811 5.307 1.00 1.22 H new ATOM 0 HD2 LYS A 37 -3.305 13.310 5.331 1.00 1.21 H new ATOM 0 HD3 LYS A 37 -3.868 14.035 3.838 1.00 1.21 H new ATOM 0 HE2 LYS A 37 -5.468 13.977 6.430 1.00 2.09 H new ATOM 0 HE3 LYS A 37 -4.490 15.333 5.903 1.00 2.09 H new ATOM 0 HZ1 LYS A 37 -6.764 15.695 5.301 1.00 2.62 H new ATOM 0 HZ2 LYS A 37 -5.867 15.457 3.879 1.00 2.62 H new ATOM 0 HZ3 LYS A 37 -6.849 14.210 4.482 1.00 2.62 H new ATOM 550 N HIS A 38 -6.884 9.396 3.061 1.00 0.18 N ATOM 551 CA HIS A 38 -8.032 9.254 2.178 1.00 0.16 C ATOM 552 C HIS A 38 -8.955 10.454 2.307 1.00 0.23 C ATOM 553 O HIS A 38 -9.763 10.540 3.236 1.00 0.29 O ATOM 554 CB HIS A 38 -8.799 7.959 2.476 1.00 0.21 C ATOM 555 CG HIS A 38 -10.013 7.734 1.611 1.00 0.20 C ATOM 556 ND1 HIS A 38 -10.292 8.461 0.468 1.00 0.18 N ATOM 557 CD2 HIS A 38 -11.039 6.861 1.749 1.00 0.29 C ATOM 558 CE1 HIS A 38 -11.437 8.046 -0.047 1.00 0.19 C ATOM 559 NE2 HIS A 38 -11.909 7.074 0.710 1.00 0.24 N ATOM 0 H HIS A 38 -7.070 9.165 4.037 1.00 0.18 H new ATOM 0 HA HIS A 38 -7.664 9.204 1.153 1.00 0.16 H new ATOM 0 HB2 HIS A 38 -8.121 7.115 2.354 1.00 0.21 H new ATOM 0 HB3 HIS A 38 -9.110 7.969 3.521 1.00 0.21 H new ATOM 0 HD2 HIS A 38 -11.152 6.129 2.535 1.00 0.29 H new ATOM 0 HE1 HIS A 38 -11.907 8.437 -0.937 1.00 0.19 H new ATOM 0 HE2 HIS A 38 -12.778 6.565 0.549 1.00 0.24 H new ATOM 568 N THR A 39 -8.824 11.376 1.375 1.00 0.30 N ATOM 569 CA THR A 39 -9.721 12.506 1.304 1.00 0.44 C ATOM 570 C THR A 39 -11.005 12.092 0.586 1.00 0.55 C ATOM 571 O THR A 39 -10.985 11.233 -0.303 1.00 1.42 O ATOM 572 CB THR A 39 -9.064 13.712 0.595 1.00 0.52 C ATOM 573 OG1 THR A 39 -9.960 14.828 0.585 1.00 1.60 O ATOM 574 CG2 THR A 39 -8.658 13.370 -0.832 1.00 1.46 C ATOM 0 H THR A 39 -8.102 11.363 0.655 1.00 0.30 H new ATOM 0 HA THR A 39 -9.959 12.821 2.320 1.00 0.44 H new ATOM 0 HB THR A 39 -8.164 13.970 1.152 1.00 0.52 H new ATOM 0 HG1 THR A 39 -9.533 15.587 0.135 1.00 1.60 H new ATOM 0 HG21 THR A 39 -8.200 14.242 -1.299 1.00 1.46 H new ATOM 0 HG22 THR A 39 -7.943 12.547 -0.820 1.00 1.46 H new ATOM 0 HG23 THR A 39 -9.540 13.076 -1.401 1.00 1.46 H new ATOM 582 N GLY A 40 -12.117 12.670 1.002 1.00 0.61 N ATOM 583 CA GLY A 40 -13.403 12.304 0.455 1.00 0.56 C ATOM 584 C GLY A 40 -14.435 12.144 1.550 1.00 0.66 C ATOM 585 O GLY A 40 -14.082 12.072 2.725 1.00 1.16 O ATOM 0 H GLY A 40 -12.152 13.396 1.718 1.00 0.61 H new ATOM 0 HA2 GLY A 40 -13.732 13.067 -0.250 1.00 0.56 H new ATOM 0 HA3 GLY A 40 -13.313 11.372 -0.103 1.00 0.56 H new ATOM 589 N THR A 41 -15.704 12.092 1.182 1.00 0.46 N ATOM 590 CA THR A 41 -16.775 11.956 2.159 1.00 0.53 C ATOM 591 C THR A 41 -17.452 10.594 2.041 1.00 0.46 C ATOM 592 O THR A 41 -18.579 10.403 2.496 1.00 0.75 O ATOM 593 CB THR A 41 -17.822 13.069 1.972 1.00 0.71 C ATOM 594 OG1 THR A 41 -18.225 13.131 0.596 1.00 1.41 O ATOM 595 CG2 THR A 41 -17.264 14.420 2.399 1.00 1.53 C ATOM 0 H THR A 41 -16.020 12.142 0.213 1.00 0.46 H new ATOM 0 HA THR A 41 -16.332 12.043 3.151 1.00 0.53 H new ATOM 0 HB THR A 41 -18.683 12.836 2.598 1.00 0.71 H new ATOM 0 HG1 THR A 41 -18.892 13.840 0.482 1.00 1.41 H new ATOM 0 HG21 THR A 41 -18.024 15.189 2.257 1.00 1.53 H new ATOM 0 HG22 THR A 41 -16.980 14.380 3.451 1.00 1.53 H new ATOM 0 HG23 THR A 41 -16.388 14.659 1.796 1.00 1.53 H new ATOM 603 N GLN A 42 -16.755 9.647 1.431 1.00 0.41 N ATOM 604 CA GLN A 42 -17.318 8.329 1.183 1.00 0.35 C ATOM 605 C GLN A 42 -16.844 7.326 2.233 1.00 0.29 C ATOM 606 O GLN A 42 -15.656 7.264 2.555 1.00 0.31 O ATOM 607 CB GLN A 42 -16.950 7.839 -0.225 1.00 0.39 C ATOM 608 CG GLN A 42 -17.534 8.690 -1.353 1.00 0.59 C ATOM 609 CD GLN A 42 -16.816 10.014 -1.551 1.00 1.37 C ATOM 610 OE1 GLN A 42 -17.432 11.018 -1.900 1.00 1.89 O ATOM 611 NE2 GLN A 42 -15.505 10.021 -1.365 1.00 2.08 N ATOM 0 H GLN A 42 -15.798 9.767 1.099 1.00 0.41 H new ATOM 0 HA GLN A 42 -18.403 8.410 1.251 1.00 0.35 H new ATOM 0 HB2 GLN A 42 -15.864 7.823 -0.321 1.00 0.39 H new ATOM 0 HB3 GLN A 42 -17.295 6.812 -0.343 1.00 0.39 H new ATOM 0 HG2 GLN A 42 -17.494 8.122 -2.283 1.00 0.59 H new ATOM 0 HG3 GLN A 42 -18.586 8.885 -1.143 1.00 0.59 H new ATOM 0 HE21 GLN A 42 -15.026 9.168 -1.075 1.00 2.08 H new ATOM 0 HE22 GLN A 42 -14.974 10.879 -1.512 1.00 2.08 H new ATOM 620 N PRO A 43 -17.782 6.534 2.777 1.00 0.32 N ATOM 621 CA PRO A 43 -17.493 5.535 3.817 1.00 0.35 C ATOM 622 C PRO A 43 -16.678 4.356 3.280 1.00 0.31 C ATOM 623 O PRO A 43 -16.674 4.079 2.078 1.00 0.29 O ATOM 624 CB PRO A 43 -18.888 5.080 4.259 1.00 0.47 C ATOM 625 CG PRO A 43 -19.755 5.316 3.074 1.00 0.49 C ATOM 626 CD PRO A 43 -19.212 6.552 2.414 1.00 0.40 C ATOM 0 HA PRO A 43 -16.889 5.943 4.627 1.00 0.35 H new ATOM 0 HB2 PRO A 43 -18.889 4.029 4.547 1.00 0.47 H new ATOM 0 HB3 PRO A 43 -19.235 5.648 5.123 1.00 0.47 H new ATOM 0 HG2 PRO A 43 -19.729 4.465 2.394 1.00 0.49 H new ATOM 0 HG3 PRO A 43 -20.795 5.455 3.371 1.00 0.49 H new ATOM 0 HD2 PRO A 43 -19.353 6.525 1.333 1.00 0.40 H new ATOM 0 HD3 PRO A 43 -19.707 7.452 2.778 1.00 0.40 H new ATOM 634 N LYS A 44 -16.000 3.659 4.190 1.00 0.33 N ATOM 635 CA LYS A 44 -15.058 2.601 3.818 1.00 0.34 C ATOM 636 C LYS A 44 -15.773 1.359 3.297 1.00 0.36 C ATOM 637 O LYS A 44 -15.152 0.493 2.684 1.00 0.44 O ATOM 638 CB LYS A 44 -14.156 2.223 5.004 1.00 0.43 C ATOM 639 CG LYS A 44 -14.902 1.685 6.220 1.00 0.49 C ATOM 640 CD LYS A 44 -13.946 1.202 7.303 1.00 0.66 C ATOM 641 CE LYS A 44 -13.030 2.315 7.795 1.00 1.06 C ATOM 642 NZ LYS A 44 -13.782 3.411 8.464 1.00 1.82 N1+ ATOM 0 H LYS A 44 -16.085 3.808 5.195 1.00 0.33 H new ATOM 0 HA LYS A 44 -14.440 2.999 3.013 1.00 0.34 H new ATOM 0 HB2 LYS A 44 -13.438 1.473 4.673 1.00 0.43 H new ATOM 0 HB3 LYS A 44 -13.584 3.101 5.304 1.00 0.43 H new ATOM 0 HG2 LYS A 44 -15.546 2.465 6.626 1.00 0.49 H new ATOM 0 HG3 LYS A 44 -15.550 0.863 5.915 1.00 0.49 H new ATOM 0 HD2 LYS A 44 -14.519 0.807 8.142 1.00 0.66 H new ATOM 0 HD3 LYS A 44 -13.343 0.382 6.914 1.00 0.66 H new ATOM 0 HE2 LYS A 44 -12.300 1.901 8.491 1.00 1.06 H new ATOM 0 HE3 LYS A 44 -12.472 2.722 6.952 1.00 1.06 H new ATOM 0 HZ1 LYS A 44 -13.126 4.176 8.721 1.00 1.82 H new ATOM 0 HZ2 LYS A 44 -14.507 3.780 7.816 1.00 1.82 H new ATOM 0 HZ3 LYS A 44 -14.239 3.044 9.323 1.00 1.82 H new ATOM 656 N ALA A 45 -17.072 1.273 3.549 1.00 0.40 N ATOM 657 CA ALA A 45 -17.868 0.150 3.075 1.00 0.46 C ATOM 658 C ALA A 45 -18.084 0.226 1.565 1.00 0.48 C ATOM 659 O ALA A 45 -18.305 -0.792 0.906 1.00 0.58 O ATOM 660 CB ALA A 45 -19.205 0.107 3.801 1.00 0.59 C ATOM 0 H ALA A 45 -17.597 1.968 4.079 1.00 0.40 H new ATOM 0 HA ALA A 45 -17.320 -0.768 3.290 1.00 0.46 H new ATOM 0 HB1 ALA A 45 -19.790 -0.738 3.437 1.00 0.59 H new ATOM 0 HB2 ALA A 45 -19.034 -0.005 4.872 1.00 0.59 H new ATOM 0 HB3 ALA A 45 -19.750 1.033 3.615 1.00 0.59 H new ATOM 666 N SER A 46 -18.012 1.431 1.021 1.00 0.49 N ATOM 667 CA SER A 46 -18.229 1.642 -0.401 1.00 0.63 C ATOM 668 C SER A 46 -16.936 2.070 -1.091 1.00 0.47 C ATOM 669 O SER A 46 -16.527 1.481 -2.094 1.00 0.61 O ATOM 670 CB SER A 46 -19.321 2.693 -0.602 1.00 0.83 C ATOM 671 OG SER A 46 -19.081 3.828 0.211 1.00 1.51 O ATOM 0 H SER A 46 -17.804 2.281 1.546 1.00 0.49 H new ATOM 0 HA SER A 46 -18.551 0.703 -0.852 1.00 0.63 H new ATOM 0 HB2 SER A 46 -19.357 2.991 -1.650 1.00 0.83 H new ATOM 0 HB3 SER A 46 -20.294 2.265 -0.359 1.00 0.83 H new ATOM 0 HG SER A 46 -19.790 4.489 0.067 1.00 1.51 H new ATOM 677 N MET A 47 -16.288 3.089 -0.542 1.00 0.27 N ATOM 678 CA MET A 47 -15.043 3.593 -1.102 1.00 0.21 C ATOM 679 C MET A 47 -13.960 3.628 -0.029 1.00 0.17 C ATOM 680 O MET A 47 -13.517 4.698 0.409 1.00 0.19 O ATOM 681 CB MET A 47 -15.250 4.987 -1.707 1.00 0.29 C ATOM 682 CG MET A 47 -14.007 5.563 -2.386 1.00 0.42 C ATOM 683 SD MET A 47 -14.228 7.276 -2.907 1.00 1.13 S ATOM 684 CE MET A 47 -15.540 7.097 -4.117 1.00 0.81 C ATOM 0 H MET A 47 -16.605 3.583 0.292 1.00 0.27 H new ATOM 0 HA MET A 47 -14.721 2.921 -1.898 1.00 0.21 H new ATOM 0 HB2 MET A 47 -16.059 4.939 -2.435 1.00 0.29 H new ATOM 0 HB3 MET A 47 -15.570 5.669 -0.920 1.00 0.29 H new ATOM 0 HG2 MET A 47 -13.162 5.503 -1.700 1.00 0.42 H new ATOM 0 HG3 MET A 47 -13.757 4.953 -3.254 1.00 0.42 H new ATOM 0 HE1 MET A 47 -15.765 8.069 -4.557 1.00 0.81 H new ATOM 0 HE2 MET A 47 -15.221 6.409 -4.900 1.00 0.81 H new ATOM 0 HE3 MET A 47 -16.433 6.704 -3.630 1.00 0.81 H new ATOM 694 N GLY A 48 -13.563 2.448 0.414 1.00 0.14 N ATOM 695 CA GLY A 48 -12.478 2.338 1.361 1.00 0.12 C ATOM 696 C GLY A 48 -11.168 2.109 0.656 1.00 0.11 C ATOM 697 O GLY A 48 -11.146 1.580 -0.455 1.00 0.13 O ATOM 0 H GLY A 48 -13.976 1.559 0.132 1.00 0.14 H new ATOM 0 HA2 GLY A 48 -12.419 3.247 1.959 1.00 0.12 H new ATOM 0 HA3 GLY A 48 -12.673 1.516 2.049 1.00 0.12 H new ATOM 701 N HIS A 49 -10.072 2.520 1.273 1.00 0.11 N ATOM 702 CA HIS A 49 -8.764 2.356 0.650 1.00 0.11 C ATOM 703 C HIS A 49 -7.750 1.821 1.648 1.00 0.12 C ATOM 704 O HIS A 49 -7.858 2.067 2.855 1.00 0.15 O ATOM 705 CB HIS A 49 -8.232 3.684 0.082 1.00 0.12 C ATOM 706 CG HIS A 49 -9.055 4.296 -1.015 1.00 0.12 C ATOM 707 ND1 HIS A 49 -9.344 3.623 -2.178 1.00 0.13 N ATOM 708 CD2 HIS A 49 -9.583 5.539 -1.085 1.00 0.13 C ATOM 709 CE1 HIS A 49 -10.035 4.472 -2.921 1.00 0.14 C ATOM 710 NE2 HIS A 49 -10.204 5.650 -2.303 1.00 0.14 N ATOM 0 H HIS A 49 -10.058 2.964 2.191 1.00 0.11 H new ATOM 0 HA HIS A 49 -8.896 1.645 -0.166 1.00 0.11 H new ATOM 0 HB2 HIS A 49 -8.155 4.403 0.898 1.00 0.12 H new ATOM 0 HB3 HIS A 49 -7.222 3.519 -0.294 1.00 0.12 H new ATOM 0 HD2 HIS A 49 -9.526 6.303 -0.323 1.00 0.13 H new ATOM 0 HE1 HIS A 49 -10.416 4.244 -3.905 1.00 0.14 H new ATOM 0 HE2 HIS A 49 -10.696 6.466 -2.666 1.00 0.14 H new ATOM 718 N ASN A 50 -6.780 1.083 1.137 1.00 0.12 N ATOM 719 CA ASN A 50 -5.617 0.684 1.912 1.00 0.19 C ATOM 720 C ASN A 50 -4.388 0.722 1.010 1.00 0.24 C ATOM 721 O ASN A 50 -4.511 0.900 -0.200 1.00 0.43 O ATOM 722 CB ASN A 50 -5.800 -0.711 2.551 1.00 0.29 C ATOM 723 CG ASN A 50 -5.926 -1.858 1.552 1.00 0.67 C ATOM 724 OD1 ASN A 50 -5.406 -1.811 0.442 1.00 1.48 O ATOM 725 ND2 ASN A 50 -6.604 -2.919 1.957 1.00 0.69 N ATOM 0 H ASN A 50 -6.776 0.744 0.175 1.00 0.12 H new ATOM 0 HA ASN A 50 -5.486 1.384 2.737 1.00 0.19 H new ATOM 0 HB2 ASN A 50 -4.952 -0.910 3.206 1.00 0.29 H new ATOM 0 HB3 ASN A 50 -6.691 -0.694 3.179 1.00 0.29 H new ATOM 0 HD21 ASN A 50 -6.705 -3.726 1.341 1.00 0.69 H new ATOM 0 HD22 ASN A 50 -7.026 -2.931 2.886 1.00 0.69 H new ATOM 732 N LEU A 51 -3.212 0.592 1.592 1.00 0.17 N ATOM 733 CA LEU A 51 -1.991 0.548 0.811 1.00 0.17 C ATOM 734 C LEU A 51 -1.132 -0.617 1.280 1.00 0.17 C ATOM 735 O LEU A 51 -0.652 -0.637 2.415 1.00 0.20 O ATOM 736 CB LEU A 51 -1.236 1.884 0.916 1.00 0.18 C ATOM 737 CG LEU A 51 -0.031 2.049 -0.022 1.00 0.20 C ATOM 738 CD1 LEU A 51 0.144 3.510 -0.407 1.00 0.20 C ATOM 739 CD2 LEU A 51 1.242 1.536 0.639 1.00 0.22 C ATOM 0 H LEU A 51 -3.076 0.515 2.600 1.00 0.17 H new ATOM 0 HA LEU A 51 -2.236 0.395 -0.240 1.00 0.17 H new ATOM 0 HB2 LEU A 51 -1.939 2.693 0.718 1.00 0.18 H new ATOM 0 HB3 LEU A 51 -0.892 2.005 1.943 1.00 0.18 H new ATOM 0 HG LEU A 51 -0.220 1.462 -0.921 1.00 0.20 H new ATOM 0 HD11 LEU A 51 1.002 3.611 -1.072 1.00 0.20 H new ATOM 0 HD12 LEU A 51 -0.753 3.862 -0.916 1.00 0.20 H new ATOM 0 HD13 LEU A 51 0.309 4.106 0.491 1.00 0.20 H new ATOM 0 HD21 LEU A 51 2.083 1.663 -0.043 1.00 0.22 H new ATOM 0 HD22 LEU A 51 1.429 2.098 1.554 1.00 0.22 H new ATOM 0 HD23 LEU A 51 1.126 0.479 0.880 1.00 0.22 H new ATOM 751 N VAL A 52 -0.986 -1.606 0.416 1.00 0.17 N ATOM 752 CA VAL A 52 -0.175 -2.772 0.715 1.00 0.20 C ATOM 753 C VAL A 52 1.081 -2.773 -0.140 1.00 0.22 C ATOM 754 O VAL A 52 1.075 -2.263 -1.258 1.00 0.30 O ATOM 755 CB VAL A 52 -0.955 -4.084 0.473 1.00 0.25 C ATOM 756 CG1 VAL A 52 -2.257 -4.085 1.256 1.00 1.25 C ATOM 757 CG2 VAL A 52 -1.223 -4.295 -1.010 1.00 1.46 C ATOM 0 H VAL A 52 -1.423 -1.624 -0.506 1.00 0.17 H new ATOM 0 HA VAL A 52 0.095 -2.719 1.770 1.00 0.20 H new ATOM 0 HB VAL A 52 -0.339 -4.911 0.826 1.00 0.25 H new ATOM 0 HG11 VAL A 52 -2.791 -5.017 1.072 1.00 1.25 H new ATOM 0 HG12 VAL A 52 -2.041 -3.994 2.321 1.00 1.25 H new ATOM 0 HG13 VAL A 52 -2.874 -3.244 0.938 1.00 1.25 H new ATOM 0 HG21 VAL A 52 -1.773 -5.225 -1.152 1.00 1.46 H new ATOM 0 HG22 VAL A 52 -1.812 -3.463 -1.395 1.00 1.46 H new ATOM 0 HG23 VAL A 52 -0.276 -4.348 -1.547 1.00 1.46 H new ATOM 767 N ILE A 53 2.158 -3.328 0.392 1.00 0.21 N ATOM 768 CA ILE A 53 3.390 -3.469 -0.363 1.00 0.23 C ATOM 769 C ILE A 53 3.822 -4.927 -0.378 1.00 0.19 C ATOM 770 O ILE A 53 4.069 -5.526 0.676 1.00 0.20 O ATOM 771 CB ILE A 53 4.517 -2.579 0.207 1.00 0.31 C ATOM 772 CG1 ILE A 53 4.122 -1.102 0.080 1.00 0.45 C ATOM 773 CG2 ILE A 53 5.834 -2.853 -0.514 1.00 0.30 C ATOM 774 CD1 ILE A 53 5.162 -0.136 0.597 1.00 0.51 C ATOM 0 H ILE A 53 2.203 -3.688 1.345 1.00 0.21 H new ATOM 0 HA ILE A 53 3.199 -3.137 -1.384 1.00 0.23 H new ATOM 0 HB ILE A 53 4.659 -2.815 1.262 1.00 0.31 H new ATOM 0 HG12 ILE A 53 3.925 -0.879 -0.969 1.00 0.45 H new ATOM 0 HG13 ILE A 53 3.190 -0.939 0.621 1.00 0.45 H new ATOM 0 HG21 ILE A 53 6.615 -2.217 -0.099 1.00 0.30 H new ATOM 0 HG22 ILE A 53 6.110 -3.899 -0.383 1.00 0.30 H new ATOM 0 HG23 ILE A 53 5.719 -2.639 -1.577 1.00 0.30 H new ATOM 0 HD11 ILE A 53 4.804 0.886 0.470 1.00 0.51 H new ATOM 0 HD12 ILE A 53 5.343 -0.328 1.654 1.00 0.51 H new ATOM 0 HD13 ILE A 53 6.090 -0.268 0.040 1.00 0.51 H new ATOM 786 N ALA A 54 3.894 -5.492 -1.572 1.00 0.22 N ATOM 787 CA ALA A 54 4.175 -6.906 -1.734 1.00 0.27 C ATOM 788 C ALA A 54 4.959 -7.169 -3.013 1.00 0.31 C ATOM 789 O ALA A 54 5.244 -6.244 -3.781 1.00 0.30 O ATOM 790 CB ALA A 54 2.870 -7.692 -1.741 1.00 0.32 C ATOM 0 H ALA A 54 3.760 -4.987 -2.448 1.00 0.22 H new ATOM 0 HA ALA A 54 4.788 -7.234 -0.895 1.00 0.27 H new ATOM 0 HB1 ALA A 54 3.085 -8.754 -1.863 1.00 0.32 H new ATOM 0 HB2 ALA A 54 2.345 -7.534 -0.799 1.00 0.32 H new ATOM 0 HB3 ALA A 54 2.245 -7.352 -2.566 1.00 0.32 H new ATOM 796 N LYS A 55 5.311 -8.430 -3.224 1.00 0.43 N ATOM 797 CA LYS A 55 6.036 -8.850 -4.417 1.00 0.52 C ATOM 798 C LYS A 55 5.166 -8.677 -5.659 1.00 0.53 C ATOM 799 O LYS A 55 4.031 -9.148 -5.706 1.00 0.64 O ATOM 800 CB LYS A 55 6.456 -10.319 -4.283 1.00 0.69 C ATOM 801 CG LYS A 55 7.446 -10.589 -3.156 1.00 1.04 C ATOM 802 CD LYS A 55 8.878 -10.241 -3.548 1.00 1.03 C ATOM 803 CE LYS A 55 9.426 -11.200 -4.598 1.00 1.01 C ATOM 804 NZ LYS A 55 9.482 -12.603 -4.104 1.00 1.46 N1+ ATOM 0 H LYS A 55 5.103 -9.189 -2.575 1.00 0.43 H new ATOM 0 HA LYS A 55 6.924 -8.227 -4.520 1.00 0.52 H new ATOM 0 HB2 LYS A 55 5.565 -10.926 -4.121 1.00 0.69 H new ATOM 0 HB3 LYS A 55 6.898 -10.646 -5.225 1.00 0.69 H new ATOM 0 HG2 LYS A 55 7.161 -10.009 -2.278 1.00 1.04 H new ATOM 0 HG3 LYS A 55 7.394 -11.641 -2.874 1.00 1.04 H new ATOM 0 HD2 LYS A 55 8.912 -9.222 -3.933 1.00 1.03 H new ATOM 0 HD3 LYS A 55 9.514 -10.269 -2.663 1.00 1.03 H new ATOM 0 HE2 LYS A 55 8.801 -11.155 -5.490 1.00 1.01 H new ATOM 0 HE3 LYS A 55 10.425 -10.880 -4.893 1.00 1.01 H new ATOM 0 HZ1 LYS A 55 10.097 -13.166 -4.726 1.00 1.46 H new ATOM 0 HZ2 LYS A 55 9.863 -12.615 -3.136 1.00 1.46 H new ATOM 0 HZ3 LYS A 55 8.525 -13.010 -4.104 1.00 1.46 H new ATOM 818 N ALA A 56 5.725 -8.009 -6.663 1.00 0.49 N ATOM 819 CA ALA A 56 5.008 -7.689 -7.893 1.00 0.52 C ATOM 820 C ALA A 56 4.554 -8.937 -8.638 1.00 0.61 C ATOM 821 O ALA A 56 3.523 -8.928 -9.312 1.00 0.77 O ATOM 822 CB ALA A 56 5.889 -6.846 -8.801 1.00 0.53 C ATOM 0 H ALA A 56 6.688 -7.674 -6.647 1.00 0.49 H new ATOM 0 HA ALA A 56 4.116 -7.130 -7.612 1.00 0.52 H new ATOM 0 HB1 ALA A 56 5.347 -6.611 -9.717 1.00 0.53 H new ATOM 0 HB2 ALA A 56 6.158 -5.921 -8.291 1.00 0.53 H new ATOM 0 HB3 ALA A 56 6.794 -7.401 -9.047 1.00 0.53 H new ATOM 828 N GLU A 57 5.321 -10.008 -8.514 1.00 0.65 N ATOM 829 CA GLU A 57 5.047 -11.232 -9.255 1.00 0.79 C ATOM 830 C GLU A 57 3.955 -12.066 -8.589 1.00 0.71 C ATOM 831 O GLU A 57 3.420 -12.993 -9.195 1.00 0.77 O ATOM 832 CB GLU A 57 6.326 -12.056 -9.406 1.00 1.01 C ATOM 833 CG GLU A 57 7.410 -11.347 -10.205 1.00 1.69 C ATOM 834 CD GLU A 57 6.961 -10.997 -11.610 1.00 2.26 C ATOM 835 OE1 GLU A 57 7.057 -11.859 -12.507 1.00 2.58 O1- ATOM 836 OE2 GLU A 57 6.505 -9.854 -11.825 1.00 2.89 O ATOM 0 H GLU A 57 6.139 -10.056 -7.907 1.00 0.65 H new ATOM 0 HA GLU A 57 4.686 -10.946 -10.243 1.00 0.79 H new ATOM 0 HB2 GLU A 57 6.713 -12.297 -8.416 1.00 1.01 H new ATOM 0 HB3 GLU A 57 6.085 -13.001 -9.893 1.00 1.01 H new ATOM 0 HG2 GLU A 57 7.704 -10.436 -9.684 1.00 1.69 H new ATOM 0 HG3 GLU A 57 8.293 -11.984 -10.257 1.00 1.69 H new ATOM 843 N ASP A 58 3.621 -11.733 -7.350 1.00 0.66 N ATOM 844 CA ASP A 58 2.569 -12.447 -6.630 1.00 0.71 C ATOM 845 C ASP A 58 1.493 -11.459 -6.192 1.00 0.65 C ATOM 846 O ASP A 58 0.636 -11.765 -5.364 1.00 0.65 O ATOM 847 CB ASP A 58 3.154 -13.175 -5.410 1.00 0.88 C ATOM 848 CG ASP A 58 2.276 -14.319 -4.927 1.00 1.36 C ATOM 849 OD1 ASP A 58 2.187 -15.344 -5.639 1.00 2.15 O1- ATOM 850 OD2 ASP A 58 1.678 -14.210 -3.833 1.00 1.46 O ATOM 0 H ASP A 58 4.059 -10.978 -6.823 1.00 0.66 H new ATOM 0 HA ASP A 58 2.125 -13.191 -7.291 1.00 0.71 H new ATOM 0 HB2 ASP A 58 4.141 -13.563 -5.663 1.00 0.88 H new ATOM 0 HB3 ASP A 58 3.291 -12.461 -4.598 1.00 0.88 H new ATOM 855 N MET A 59 1.539 -10.268 -6.786 1.00 0.64 N ATOM 856 CA MET A 59 0.667 -9.168 -6.390 1.00 0.64 C ATOM 857 C MET A 59 -0.792 -9.496 -6.682 1.00 0.60 C ATOM 858 O MET A 59 -1.689 -9.102 -5.937 1.00 0.57 O ATOM 859 CB MET A 59 1.063 -7.880 -7.113 1.00 0.78 C ATOM 860 CG MET A 59 0.605 -6.625 -6.393 1.00 0.58 C ATOM 861 SD MET A 59 1.405 -6.435 -4.787 1.00 0.65 S ATOM 862 CE MET A 59 0.627 -4.941 -4.187 1.00 0.35 C ATOM 0 H MET A 59 2.177 -10.041 -7.549 1.00 0.64 H new ATOM 0 HA MET A 59 0.783 -9.022 -5.316 1.00 0.64 H new ATOM 0 HB2 MET A 59 2.147 -7.852 -7.224 1.00 0.78 H new ATOM 0 HB3 MET A 59 0.640 -7.890 -8.117 1.00 0.78 H new ATOM 0 HG2 MET A 59 0.821 -5.754 -7.011 1.00 0.58 H new ATOM 0 HG3 MET A 59 -0.476 -6.659 -6.257 1.00 0.58 H new ATOM 0 HE1 MET A 59 1.233 -4.510 -3.390 1.00 0.35 H new ATOM 0 HE2 MET A 59 0.538 -4.224 -5.003 1.00 0.35 H new ATOM 0 HE3 MET A 59 -0.365 -5.177 -3.802 1.00 0.35 H new ATOM 872 N ASP A 60 -1.022 -10.227 -7.766 1.00 0.65 N ATOM 873 CA ASP A 60 -2.367 -10.663 -8.123 1.00 0.72 C ATOM 874 C ASP A 60 -2.938 -11.568 -7.040 1.00 0.67 C ATOM 875 O ASP A 60 -4.120 -11.485 -6.700 1.00 0.70 O ATOM 876 CB ASP A 60 -2.359 -11.389 -9.468 1.00 0.87 C ATOM 877 CG ASP A 60 -3.697 -12.018 -9.795 1.00 1.41 C ATOM 878 OD1 ASP A 60 -4.660 -11.273 -10.076 1.00 1.42 O1- ATOM 879 OD2 ASP A 60 -3.800 -13.262 -9.764 1.00 2.27 O ATOM 0 H ASP A 60 -0.295 -10.531 -8.413 1.00 0.65 H new ATOM 0 HA ASP A 60 -3.000 -9.780 -8.210 1.00 0.72 H new ATOM 0 HB2 ASP A 60 -2.090 -10.685 -10.256 1.00 0.87 H new ATOM 0 HB3 ASP A 60 -1.591 -12.162 -9.455 1.00 0.87 H new ATOM 884 N GLY A 61 -2.079 -12.413 -6.483 1.00 0.65 N ATOM 885 CA GLY A 61 -2.485 -13.282 -5.400 1.00 0.66 C ATOM 886 C GLY A 61 -2.858 -12.494 -4.163 1.00 0.59 C ATOM 887 O GLY A 61 -3.725 -12.903 -3.392 1.00 0.63 O ATOM 0 H GLY A 61 -1.104 -12.510 -6.765 1.00 0.65 H new ATOM 0 HA2 GLY A 61 -3.335 -13.886 -5.717 1.00 0.66 H new ATOM 0 HA3 GLY A 61 -1.675 -13.971 -5.162 1.00 0.66 H new ATOM 891 N VAL A 62 -2.207 -11.349 -3.985 1.00 0.52 N ATOM 892 CA VAL A 62 -2.502 -10.461 -2.869 1.00 0.48 C ATOM 893 C VAL A 62 -3.950 -9.981 -2.943 1.00 0.45 C ATOM 894 O VAL A 62 -4.648 -9.921 -1.932 1.00 0.46 O ATOM 895 CB VAL A 62 -1.554 -9.237 -2.853 1.00 0.48 C ATOM 896 CG1 VAL A 62 -1.871 -8.317 -1.683 1.00 0.46 C ATOM 897 CG2 VAL A 62 -0.102 -9.680 -2.793 1.00 0.55 C ATOM 0 H VAL A 62 -1.468 -11.014 -4.603 1.00 0.52 H new ATOM 0 HA VAL A 62 -2.350 -11.027 -1.950 1.00 0.48 H new ATOM 0 HB VAL A 62 -1.711 -8.683 -3.779 1.00 0.48 H new ATOM 0 HG11 VAL A 62 -1.191 -7.465 -1.695 1.00 0.46 H new ATOM 0 HG12 VAL A 62 -2.898 -7.962 -1.767 1.00 0.46 H new ATOM 0 HG13 VAL A 62 -1.751 -8.864 -0.748 1.00 0.46 H new ATOM 0 HG21 VAL A 62 0.546 -8.803 -2.783 1.00 0.55 H new ATOM 0 HG22 VAL A 62 0.063 -10.264 -1.888 1.00 0.55 H new ATOM 0 HG23 VAL A 62 0.128 -10.291 -3.666 1.00 0.55 H new ATOM 907 N PHE A 63 -4.403 -9.667 -4.150 1.00 0.45 N ATOM 908 CA PHE A 63 -5.772 -9.203 -4.353 1.00 0.45 C ATOM 909 C PHE A 63 -6.761 -10.353 -4.197 1.00 0.49 C ATOM 910 O PHE A 63 -7.900 -10.152 -3.779 1.00 0.53 O ATOM 911 CB PHE A 63 -5.934 -8.566 -5.739 1.00 0.47 C ATOM 912 CG PHE A 63 -4.977 -7.440 -5.999 1.00 0.39 C ATOM 913 CD1 PHE A 63 -4.896 -6.365 -5.129 1.00 0.31 C ATOM 914 CD2 PHE A 63 -4.166 -7.454 -7.120 1.00 0.48 C ATOM 915 CE1 PHE A 63 -4.023 -5.324 -5.373 1.00 0.30 C ATOM 916 CE2 PHE A 63 -3.290 -6.418 -7.368 1.00 0.46 C ATOM 917 CZ PHE A 63 -3.195 -5.364 -6.469 1.00 0.35 C ATOM 0 H PHE A 63 -3.845 -9.724 -5.002 1.00 0.45 H new ATOM 0 HA PHE A 63 -5.983 -8.450 -3.594 1.00 0.45 H new ATOM 0 HB2 PHE A 63 -5.795 -9.333 -6.501 1.00 0.47 H new ATOM 0 HB3 PHE A 63 -6.954 -8.196 -5.842 1.00 0.47 H new ATOM 0 HD1 PHE A 63 -5.523 -6.341 -4.250 1.00 0.31 H new ATOM 0 HD2 PHE A 63 -4.220 -8.285 -7.808 1.00 0.48 H new ATOM 0 HE1 PHE A 63 -3.991 -4.478 -4.702 1.00 0.30 H new ATOM 0 HE2 PHE A 63 -2.680 -6.426 -8.259 1.00 0.46 H new ATOM 0 HZ PHE A 63 -2.472 -4.578 -6.631 1.00 0.35 H new ATOM 927 N LYS A 64 -6.316 -11.558 -4.532 1.00 0.51 N ATOM 928 CA LYS A 64 -7.171 -12.734 -4.464 1.00 0.57 C ATOM 929 C LYS A 64 -7.429 -13.131 -3.015 1.00 0.57 C ATOM 930 O LYS A 64 -8.572 -13.348 -2.612 1.00 0.61 O ATOM 931 CB LYS A 64 -6.531 -13.902 -5.220 1.00 0.67 C ATOM 932 CG LYS A 64 -7.442 -15.109 -5.372 1.00 1.35 C ATOM 933 CD LYS A 64 -8.681 -14.763 -6.181 1.00 1.76 C ATOM 934 CE LYS A 64 -9.604 -15.959 -6.331 1.00 2.16 C ATOM 935 NZ LYS A 64 -10.816 -15.624 -7.121 1.00 3.03 N1+ ATOM 0 H LYS A 64 -5.366 -11.745 -4.854 1.00 0.51 H new ATOM 0 HA LYS A 64 -8.124 -12.489 -4.932 1.00 0.57 H new ATOM 0 HB2 LYS A 64 -6.229 -13.560 -6.210 1.00 0.67 H new ATOM 0 HB3 LYS A 64 -5.624 -14.207 -4.698 1.00 0.67 H new ATOM 0 HG2 LYS A 64 -6.899 -15.918 -5.861 1.00 1.35 H new ATOM 0 HG3 LYS A 64 -7.737 -15.472 -4.387 1.00 1.35 H new ATOM 0 HD2 LYS A 64 -9.217 -13.948 -5.695 1.00 1.76 H new ATOM 0 HD3 LYS A 64 -8.384 -14.406 -7.167 1.00 1.76 H new ATOM 0 HE2 LYS A 64 -9.067 -16.774 -6.817 1.00 2.16 H new ATOM 0 HE3 LYS A 64 -9.900 -16.316 -5.345 1.00 2.16 H new ATOM 0 HZ1 LYS A 64 -11.421 -16.466 -7.202 1.00 3.03 H new ATOM 0 HZ2 LYS A 64 -11.342 -14.864 -6.645 1.00 3.03 H new ATOM 0 HZ3 LYS A 64 -10.535 -15.308 -8.071 1.00 3.03 H new ATOM 949 N ASP A 65 -6.362 -13.218 -2.234 1.00 0.58 N ATOM 950 CA ASP A 65 -6.478 -13.570 -0.824 1.00 0.62 C ATOM 951 C ASP A 65 -6.963 -12.379 -0.010 1.00 0.54 C ATOM 952 O ASP A 65 -7.417 -12.535 1.125 1.00 0.59 O ATOM 953 CB ASP A 65 -5.138 -14.068 -0.272 1.00 0.74 C ATOM 954 CG ASP A 65 -4.755 -15.434 -0.805 1.00 1.35 C ATOM 955 OD1 ASP A 65 -5.194 -16.448 -0.228 1.00 1.26 O ATOM 956 OD2 ASP A 65 -4.016 -15.499 -1.812 1.00 2.28 O1- ATOM 0 H ASP A 65 -5.407 -13.050 -2.551 1.00 0.58 H new ATOM 0 HA ASP A 65 -7.209 -14.374 -0.741 1.00 0.62 H new ATOM 0 HB2 ASP A 65 -4.357 -13.352 -0.526 1.00 0.74 H new ATOM 0 HB3 ASP A 65 -5.191 -14.109 0.816 1.00 0.74 H new ATOM 961 N GLY A 66 -6.871 -11.194 -0.602 1.00 0.50 N ATOM 962 CA GLY A 66 -7.274 -9.980 0.080 1.00 0.47 C ATOM 963 C GLY A 66 -8.776 -9.873 0.248 1.00 0.43 C ATOM 964 O GLY A 66 -9.263 -9.604 1.344 1.00 0.40 O ATOM 0 H GLY A 66 -6.521 -11.053 -1.550 1.00 0.50 H new ATOM 0 HA2 GLY A 66 -6.800 -9.945 1.061 1.00 0.47 H new ATOM 0 HA3 GLY A 66 -6.913 -9.117 -0.480 1.00 0.47 H new ATOM 968 N VAL A 67 -9.513 -10.107 -0.831 1.00 0.49 N ATOM 969 CA VAL A 67 -10.969 -9.990 -0.803 1.00 0.52 C ATOM 970 C VAL A 67 -11.579 -10.990 0.184 1.00 0.52 C ATOM 971 O VAL A 67 -12.611 -10.723 0.805 1.00 0.59 O ATOM 972 CB VAL A 67 -11.575 -10.191 -2.212 1.00 0.66 C ATOM 973 CG1 VAL A 67 -13.096 -10.110 -2.175 1.00 1.04 C ATOM 974 CG2 VAL A 67 -11.020 -9.160 -3.181 1.00 0.92 C ATOM 0 H VAL A 67 -9.129 -10.379 -1.736 1.00 0.49 H new ATOM 0 HA VAL A 67 -11.211 -8.981 -0.469 1.00 0.52 H new ATOM 0 HB VAL A 67 -11.296 -11.187 -2.556 1.00 0.66 H new ATOM 0 HG11 VAL A 67 -13.493 -10.255 -3.180 1.00 1.04 H new ATOM 0 HG12 VAL A 67 -13.486 -10.885 -1.516 1.00 1.04 H new ATOM 0 HG13 VAL A 67 -13.399 -9.131 -1.803 1.00 1.04 H new ATOM 0 HG21 VAL A 67 -11.457 -9.316 -4.167 1.00 0.92 H new ATOM 0 HG22 VAL A 67 -11.268 -8.159 -2.828 1.00 0.92 H new ATOM 0 HG23 VAL A 67 -9.937 -9.265 -3.243 1.00 0.92 H new ATOM 984 N GLY A 68 -10.911 -12.123 0.354 1.00 0.50 N ATOM 985 CA GLY A 68 -11.379 -13.129 1.288 1.00 0.53 C ATOM 986 C GLY A 68 -10.887 -12.883 2.704 1.00 0.43 C ATOM 987 O GLY A 68 -10.951 -13.772 3.554 1.00 0.51 O ATOM 0 H GLY A 68 -10.051 -12.364 -0.139 1.00 0.50 H new ATOM 0 HA2 GLY A 68 -12.469 -13.145 1.283 1.00 0.53 H new ATOM 0 HA3 GLY A 68 -11.044 -14.112 0.956 1.00 0.53 H new ATOM 991 N ALA A 69 -10.387 -11.680 2.956 1.00 0.38 N ATOM 992 CA ALA A 69 -9.905 -11.307 4.278 1.00 0.32 C ATOM 993 C ALA A 69 -10.567 -10.013 4.739 1.00 0.29 C ATOM 994 O ALA A 69 -9.899 -9.074 5.172 1.00 0.31 O ATOM 995 CB ALA A 69 -8.389 -11.158 4.266 1.00 0.35 C ATOM 0 H ALA A 69 -10.305 -10.942 2.257 1.00 0.38 H new ATOM 0 HA ALA A 69 -10.168 -12.097 4.981 1.00 0.32 H new ATOM 0 HB1 ALA A 69 -8.043 -10.879 5.261 1.00 0.35 H new ATOM 0 HB2 ALA A 69 -7.933 -12.104 3.975 1.00 0.35 H new ATOM 0 HB3 ALA A 69 -8.105 -10.384 3.553 1.00 0.35 H new ATOM 1001 N ALA A 70 -11.889 -9.981 4.659 1.00 0.33 N ATOM 1002 CA ALA A 70 -12.661 -8.782 4.960 1.00 0.41 C ATOM 1003 C ALA A 70 -12.461 -8.322 6.400 1.00 0.50 C ATOM 1004 O ALA A 70 -12.374 -7.123 6.668 1.00 0.62 O ATOM 1005 CB ALA A 70 -14.137 -9.028 4.685 1.00 0.52 C ATOM 0 H ALA A 70 -12.457 -10.783 4.384 1.00 0.33 H new ATOM 0 HA ALA A 70 -12.300 -7.985 4.310 1.00 0.41 H new ATOM 0 HB1 ALA A 70 -14.705 -8.126 4.913 1.00 0.52 H new ATOM 0 HB2 ALA A 70 -14.273 -9.287 3.635 1.00 0.52 H new ATOM 0 HB3 ALA A 70 -14.492 -9.848 5.310 1.00 0.52 H new ATOM 1011 N ASP A 71 -12.362 -9.274 7.319 1.00 0.53 N ATOM 1012 CA ASP A 71 -12.251 -8.950 8.741 1.00 0.70 C ATOM 1013 C ASP A 71 -10.831 -8.533 9.110 1.00 0.64 C ATOM 1014 O ASP A 71 -10.547 -8.227 10.266 1.00 0.84 O ATOM 1015 CB ASP A 71 -12.691 -10.132 9.611 1.00 0.91 C ATOM 1016 CG ASP A 71 -11.731 -11.303 9.556 1.00 1.72 C ATOM 1017 OD1 ASP A 71 -11.819 -12.103 8.600 1.00 2.17 O1- ATOM 1018 OD2 ASP A 71 -10.897 -11.444 10.475 1.00 2.44 O ATOM 0 H ASP A 71 -12.356 -10.272 7.110 1.00 0.53 H new ATOM 0 HA ASP A 71 -12.916 -8.108 8.931 1.00 0.70 H new ATOM 0 HB2 ASP A 71 -12.788 -9.798 10.644 1.00 0.91 H new ATOM 0 HB3 ASP A 71 -13.678 -10.464 9.289 1.00 0.91 H new ATOM 1023 N THR A 72 -9.938 -8.528 8.131 1.00 0.48 N ATOM 1024 CA THR A 72 -8.580 -8.063 8.353 1.00 0.53 C ATOM 1025 C THR A 72 -8.184 -7.017 7.318 1.00 0.65 C ATOM 1026 O THR A 72 -7.093 -7.072 6.755 1.00 1.42 O ATOM 1027 CB THR A 72 -7.567 -9.225 8.337 1.00 0.64 C ATOM 1028 OG1 THR A 72 -7.791 -10.063 7.198 1.00 1.26 O ATOM 1029 CG2 THR A 72 -7.665 -10.052 9.611 1.00 1.46 C ATOM 0 H THR A 72 -10.130 -8.840 7.179 1.00 0.48 H new ATOM 0 HA THR A 72 -8.559 -7.608 9.343 1.00 0.53 H new ATOM 0 HB THR A 72 -6.566 -8.798 8.278 1.00 0.64 H new ATOM 0 HG1 THR A 72 -7.054 -9.954 6.562 1.00 1.26 H new ATOM 0 HG21 THR A 72 -6.940 -10.865 9.574 1.00 1.46 H new ATOM 0 HG22 THR A 72 -7.456 -9.418 10.473 1.00 1.46 H new ATOM 0 HG23 THR A 72 -8.670 -10.466 9.700 1.00 1.46 H new ATOM 1037 N ASP A 73 -9.099 -6.080 7.058 1.00 0.59 N ATOM 1038 CA ASP A 73 -8.841 -4.937 6.173 1.00 0.55 C ATOM 1039 C ASP A 73 -8.469 -5.379 4.760 1.00 0.43 C ATOM 1040 O ASP A 73 -7.769 -4.662 4.042 1.00 0.47 O ATOM 1041 CB ASP A 73 -7.732 -4.048 6.749 1.00 0.69 C ATOM 1042 CG ASP A 73 -8.102 -3.447 8.090 1.00 1.25 C ATOM 1043 OD1 ASP A 73 -8.808 -2.416 8.116 1.00 1.66 O ATOM 1044 OD2 ASP A 73 -7.689 -4.002 9.128 1.00 1.50 O1- ATOM 0 H ASP A 73 -10.039 -6.090 7.454 1.00 0.59 H new ATOM 0 HA ASP A 73 -9.767 -4.365 6.111 1.00 0.55 H new ATOM 0 HB2 ASP A 73 -6.821 -4.636 6.858 1.00 0.69 H new ATOM 0 HB3 ASP A 73 -7.512 -3.246 6.044 1.00 0.69 H new ATOM 1049 N TYR A 74 -8.947 -6.559 4.375 1.00 0.33 N ATOM 1050 CA TYR A 74 -8.676 -7.141 3.060 1.00 0.28 C ATOM 1051 C TYR A 74 -7.186 -7.404 2.860 1.00 0.35 C ATOM 1052 O TYR A 74 -6.673 -7.317 1.743 1.00 0.37 O ATOM 1053 CB TYR A 74 -9.217 -6.257 1.925 1.00 0.32 C ATOM 1054 CG TYR A 74 -10.724 -6.185 1.868 1.00 0.36 C ATOM 1055 CD1 TYR A 74 -11.490 -7.334 1.737 1.00 0.41 C ATOM 1056 CD2 TYR A 74 -11.382 -4.964 1.945 1.00 0.44 C ATOM 1057 CE1 TYR A 74 -12.869 -7.270 1.683 1.00 0.50 C ATOM 1058 CE2 TYR A 74 -12.760 -4.892 1.893 1.00 0.54 C ATOM 1059 CZ TYR A 74 -13.499 -6.055 1.768 1.00 0.57 C ATOM 1060 OH TYR A 74 -14.873 -5.979 1.704 1.00 0.68 O ATOM 0 H TYR A 74 -9.537 -7.143 4.968 1.00 0.33 H new ATOM 0 HA TYR A 74 -9.200 -8.096 3.025 1.00 0.28 H new ATOM 0 HB2 TYR A 74 -8.820 -5.249 2.043 1.00 0.32 H new ATOM 0 HB3 TYR A 74 -8.845 -6.637 0.973 1.00 0.32 H new ATOM 0 HD1 TYR A 74 -11.000 -8.295 1.676 1.00 0.41 H new ATOM 0 HD2 TYR A 74 -10.806 -4.056 2.047 1.00 0.44 H new ATOM 0 HE1 TYR A 74 -13.449 -8.174 1.574 1.00 0.50 H new ATOM 0 HE2 TYR A 74 -13.257 -3.935 1.949 1.00 0.54 H new ATOM 0 HH TYR A 74 -15.153 -5.043 1.781 1.00 0.68 H new ATOM 1070 N VAL A 75 -6.490 -7.719 3.946 1.00 0.45 N ATOM 1071 CA VAL A 75 -5.081 -8.083 3.870 1.00 0.57 C ATOM 1072 C VAL A 75 -4.819 -9.348 4.680 1.00 0.62 C ATOM 1073 O VAL A 75 -5.568 -9.670 5.605 1.00 0.66 O ATOM 1074 CB VAL A 75 -4.143 -6.952 4.376 1.00 0.72 C ATOM 1075 CG1 VAL A 75 -4.435 -5.642 3.663 1.00 1.12 C ATOM 1076 CG2 VAL A 75 -4.244 -6.773 5.885 1.00 1.38 C ATOM 0 H VAL A 75 -6.878 -7.730 4.889 1.00 0.45 H new ATOM 0 HA VAL A 75 -4.859 -8.254 2.817 1.00 0.57 H new ATOM 0 HB VAL A 75 -3.121 -7.250 4.143 1.00 0.72 H new ATOM 0 HG11 VAL A 75 -3.765 -4.868 4.036 1.00 1.12 H new ATOM 0 HG12 VAL A 75 -4.282 -5.769 2.591 1.00 1.12 H new ATOM 0 HG13 VAL A 75 -5.468 -5.349 3.850 1.00 1.12 H new ATOM 0 HG21 VAL A 75 -3.574 -5.974 6.202 1.00 1.38 H new ATOM 0 HG22 VAL A 75 -5.269 -6.515 6.153 1.00 1.38 H new ATOM 0 HG23 VAL A 75 -3.962 -7.701 6.381 1.00 1.38 H new ATOM 1156 N ARG A 81 4.074 -12.903 1.720 1.00 0.61 N ATOM 1157 CA ARG A 81 4.133 -12.121 0.489 1.00 0.73 C ATOM 1158 C ARG A 81 3.992 -10.637 0.811 1.00 0.72 C ATOM 1159 O ARG A 81 4.384 -9.775 0.027 1.00 0.96 O ATOM 1160 CB ARG A 81 3.040 -12.558 -0.497 1.00 0.87 C ATOM 1161 CG ARG A 81 1.663 -11.984 -0.199 1.00 1.31 C ATOM 1162 CD ARG A 81 0.577 -12.682 -1.003 1.00 1.36 C ATOM 1163 NE ARG A 81 0.238 -13.983 -0.437 1.00 1.55 N ATOM 1164 CZ ARG A 81 -0.836 -14.689 -0.779 1.00 1.73 C ATOM 1165 NH1 ARG A 81 -1.658 -14.246 -1.719 1.00 1.75 N1+ ATOM 1166 NH2 ARG A 81 -1.087 -15.842 -0.179 1.00 2.33 N ATOM 0 HA ARG A 81 5.100 -12.296 0.017 1.00 0.73 H new ATOM 0 HB2 ARG A 81 3.335 -12.261 -1.503 1.00 0.87 H new ATOM 0 HB3 ARG A 81 2.976 -13.646 -0.492 1.00 0.87 H new ATOM 0 HG2 ARG A 81 1.449 -12.084 0.865 1.00 1.31 H new ATOM 0 HG3 ARG A 81 1.656 -10.918 -0.426 1.00 1.31 H new ATOM 0 HD2 ARG A 81 -0.314 -12.055 -1.032 1.00 1.36 H new ATOM 0 HD3 ARG A 81 0.911 -12.809 -2.033 1.00 1.36 H new ATOM 0 HE ARG A 81 0.864 -14.376 0.266 1.00 1.55 H new ATOM 0 HH11 ARG A 81 -1.469 -13.359 -2.185 1.00 1.75 H new ATOM 0 HH12 ARG A 81 -2.480 -14.792 -1.977 1.00 1.75 H new ATOM 0 HH21 ARG A 81 -0.457 -16.188 0.545 1.00 2.33 H new ATOM 0 HH22 ARG A 81 -1.910 -16.384 -0.440 1.00 2.33 H new ATOM 1180 N VAL A 82 3.441 -10.355 1.987 1.00 0.60 N ATOM 1181 CA VAL A 82 3.199 -8.990 2.418 1.00 0.62 C ATOM 1182 C VAL A 82 4.356 -8.483 3.269 1.00 0.58 C ATOM 1183 O VAL A 82 4.748 -9.120 4.246 1.00 0.74 O ATOM 1184 CB VAL A 82 1.885 -8.883 3.227 1.00 0.69 C ATOM 1185 CG1 VAL A 82 1.638 -7.450 3.680 1.00 0.77 C ATOM 1186 CG2 VAL A 82 0.706 -9.394 2.409 1.00 0.78 C ATOM 0 H VAL A 82 3.153 -11.064 2.662 1.00 0.60 H new ATOM 0 HA VAL A 82 3.111 -8.376 1.522 1.00 0.62 H new ATOM 0 HB VAL A 82 1.986 -9.507 4.115 1.00 0.69 H new ATOM 0 HG11 VAL A 82 0.708 -7.403 4.247 1.00 0.77 H new ATOM 0 HG12 VAL A 82 2.464 -7.120 4.310 1.00 0.77 H new ATOM 0 HG13 VAL A 82 1.565 -6.800 2.808 1.00 0.77 H new ATOM 0 HG21 VAL A 82 -0.208 -9.310 2.997 1.00 0.78 H new ATOM 0 HG22 VAL A 82 0.609 -8.800 1.500 1.00 0.78 H new ATOM 0 HG23 VAL A 82 0.872 -10.438 2.144 1.00 0.78 H new ATOM 1196 N VAL A 83 4.911 -7.346 2.876 1.00 0.42 N ATOM 1197 CA VAL A 83 5.978 -6.716 3.636 1.00 0.42 C ATOM 1198 C VAL A 83 5.396 -5.701 4.613 1.00 0.38 C ATOM 1199 O VAL A 83 5.780 -5.651 5.783 1.00 0.43 O ATOM 1200 CB VAL A 83 6.991 -6.017 2.704 1.00 0.47 C ATOM 1201 CG1 VAL A 83 8.080 -5.323 3.507 1.00 0.65 C ATOM 1202 CG2 VAL A 83 7.602 -7.019 1.738 1.00 0.91 C ATOM 0 H VAL A 83 4.639 -6.841 2.033 1.00 0.42 H new ATOM 0 HA VAL A 83 6.501 -7.496 4.189 1.00 0.42 H new ATOM 0 HB VAL A 83 6.457 -5.259 2.130 1.00 0.47 H new ATOM 0 HG11 VAL A 83 8.781 -4.838 2.827 1.00 0.65 H new ATOM 0 HG12 VAL A 83 7.630 -4.574 4.159 1.00 0.65 H new ATOM 0 HG13 VAL A 83 8.611 -6.058 4.112 1.00 0.65 H new ATOM 0 HG21 VAL A 83 8.314 -6.510 1.088 1.00 0.91 H new ATOM 0 HG22 VAL A 83 8.116 -7.799 2.300 1.00 0.91 H new ATOM 0 HG23 VAL A 83 6.814 -7.468 1.133 1.00 0.91 H new ATOM 1212 N ALA A 84 4.448 -4.911 4.130 1.00 0.35 N ATOM 1213 CA ALA A 84 3.805 -3.893 4.945 1.00 0.34 C ATOM 1214 C ALA A 84 2.412 -3.597 4.412 1.00 0.31 C ATOM 1215 O ALA A 84 2.128 -3.846 3.238 1.00 0.31 O ATOM 1216 CB ALA A 84 4.646 -2.626 4.971 1.00 0.36 C ATOM 0 H ALA A 84 4.106 -4.957 3.170 1.00 0.35 H new ATOM 0 HA ALA A 84 3.715 -4.267 5.965 1.00 0.34 H new ATOM 0 HB1 ALA A 84 4.151 -1.873 5.585 1.00 0.36 H new ATOM 0 HB2 ALA A 84 5.627 -2.849 5.390 1.00 0.36 H new ATOM 0 HB3 ALA A 84 4.763 -2.246 3.956 1.00 0.36 H new ATOM 1222 N HIS A 85 1.543 -3.082 5.273 1.00 0.30 N ATOM 1223 CA HIS A 85 0.181 -2.751 4.874 1.00 0.28 C ATOM 1224 C HIS A 85 -0.420 -1.725 5.822 1.00 0.28 C ATOM 1225 O HIS A 85 -0.033 -1.645 6.988 1.00 0.36 O ATOM 1226 CB HIS A 85 -0.707 -4.006 4.871 1.00 0.31 C ATOM 1227 CG HIS A 85 -1.017 -4.543 6.242 1.00 0.78 C ATOM 1228 ND1 HIS A 85 -2.147 -4.187 6.949 1.00 0.86 N ATOM 1229 CD2 HIS A 85 -0.334 -5.401 7.040 1.00 1.53 C ATOM 1230 CE1 HIS A 85 -2.144 -4.798 8.119 1.00 1.53 C ATOM 1231 NE2 HIS A 85 -1.056 -5.543 8.201 1.00 1.96 N ATOM 0 H HIS A 85 1.757 -2.885 6.251 1.00 0.30 H new ATOM 0 HA HIS A 85 0.224 -2.336 3.867 1.00 0.28 H new ATOM 0 HB2 HIS A 85 -1.643 -3.774 4.363 1.00 0.31 H new ATOM 0 HB3 HIS A 85 -0.214 -4.785 4.290 1.00 0.31 H new ATOM 0 HD1 HIS A 85 -2.872 -3.550 6.619 1.00 0.86 H new ATOM 0 HD2 HIS A 85 0.604 -5.883 6.806 1.00 1.53 H new ATOM 0 HE1 HIS A 85 -2.903 -4.705 8.881 1.00 1.53 H new ATOM 1240 N THR A 86 -1.359 -0.945 5.317 1.00 0.25 N ATOM 1241 CA THR A 86 -2.167 -0.084 6.160 1.00 0.27 C ATOM 1242 C THR A 86 -3.475 -0.797 6.499 1.00 0.31 C ATOM 1243 O THR A 86 -3.684 -1.948 6.097 1.00 0.50 O ATOM 1244 CB THR A 86 -2.487 1.256 5.466 1.00 0.24 C ATOM 1245 OG1 THR A 86 -3.251 1.020 4.277 1.00 0.27 O ATOM 1246 CG2 THR A 86 -1.218 2.013 5.108 1.00 0.29 C ATOM 0 H THR A 86 -1.581 -0.891 4.323 1.00 0.25 H new ATOM 0 HA THR A 86 -1.600 0.130 7.066 1.00 0.27 H new ATOM 0 HB THR A 86 -3.064 1.863 6.164 1.00 0.24 H new ATOM 0 HG1 THR A 86 -3.452 1.875 3.842 1.00 0.27 H new ATOM 0 HG21 THR A 86 -1.480 2.952 4.621 1.00 0.29 H new ATOM 0 HG22 THR A 86 -0.650 2.221 6.015 1.00 0.29 H new ATOM 0 HG23 THR A 86 -0.613 1.410 4.431 1.00 0.29 H new ATOM 1254 N LYS A 87 -4.334 -0.132 7.252 1.00 0.29 N ATOM 1255 CA LYS A 87 -5.676 -0.631 7.511 1.00 0.32 C ATOM 1256 C LYS A 87 -6.669 0.074 6.590 1.00 0.29 C ATOM 1257 O LYS A 87 -6.320 1.059 5.934 1.00 0.35 O ATOM 1258 CB LYS A 87 -6.055 -0.402 8.977 1.00 0.40 C ATOM 1259 CG LYS A 87 -5.148 -1.122 9.965 1.00 1.07 C ATOM 1260 CD LYS A 87 -5.552 -0.840 11.405 1.00 1.29 C ATOM 1261 CE LYS A 87 -5.294 0.610 11.789 1.00 1.83 C ATOM 1262 NZ LYS A 87 -5.843 0.936 13.131 1.00 2.85 N1+ ATOM 0 H LYS A 87 -4.125 0.761 7.698 1.00 0.29 H new ATOM 0 HA LYS A 87 -5.704 -1.703 7.313 1.00 0.32 H new ATOM 0 HB2 LYS A 87 -6.029 0.667 9.187 1.00 0.40 H new ATOM 0 HB3 LYS A 87 -7.082 -0.733 9.133 1.00 0.40 H new ATOM 0 HG2 LYS A 87 -5.186 -2.195 9.779 1.00 1.07 H new ATOM 0 HG3 LYS A 87 -4.116 -0.808 9.808 1.00 1.07 H new ATOM 0 HD2 LYS A 87 -6.609 -1.069 11.538 1.00 1.29 H new ATOM 0 HD3 LYS A 87 -4.997 -1.498 12.074 1.00 1.29 H new ATOM 0 HE2 LYS A 87 -4.221 0.802 11.780 1.00 1.83 H new ATOM 0 HE3 LYS A 87 -5.742 1.268 11.044 1.00 1.83 H new ATOM 0 HZ1 LYS A 87 -5.646 1.933 13.354 1.00 2.85 H new ATOM 0 HZ2 LYS A 87 -6.871 0.777 13.134 1.00 2.85 H new ATOM 0 HZ3 LYS A 87 -5.397 0.327 13.846 1.00 2.85 H new ATOM 1276 N LEU A 88 -7.896 -0.434 6.537 1.00 0.30 N ATOM 1277 CA LEU A 88 -8.939 0.165 5.710 1.00 0.37 C ATOM 1278 C LEU A 88 -9.402 1.480 6.303 1.00 0.36 C ATOM 1279 O LEU A 88 -9.887 1.524 7.434 1.00 0.50 O ATOM 1280 CB LEU A 88 -10.148 -0.762 5.574 1.00 0.52 C ATOM 1281 CG LEU A 88 -10.023 -1.894 4.556 1.00 0.56 C ATOM 1282 CD1 LEU A 88 -11.299 -2.721 4.552 1.00 1.24 C ATOM 1283 CD2 LEU A 88 -9.742 -1.338 3.162 1.00 0.92 C ATOM 0 H LEU A 88 -8.193 -1.260 7.057 1.00 0.30 H new ATOM 0 HA LEU A 88 -8.506 0.333 4.724 1.00 0.37 H new ATOM 0 HB2 LEU A 88 -10.354 -1.201 6.550 1.00 0.52 H new ATOM 0 HB3 LEU A 88 -11.015 -0.157 5.308 1.00 0.52 H new ATOM 0 HG LEU A 88 -9.186 -2.532 4.839 1.00 0.56 H new ATOM 0 HD11 LEU A 88 -11.207 -3.528 3.825 1.00 1.24 H new ATOM 0 HD12 LEU A 88 -11.462 -3.143 5.544 1.00 1.24 H new ATOM 0 HD13 LEU A 88 -12.143 -2.086 4.284 1.00 1.24 H new ATOM 0 HD21 LEU A 88 -9.657 -2.161 2.452 1.00 0.92 H new ATOM 0 HD22 LEU A 88 -10.559 -0.682 2.860 1.00 0.92 H new ATOM 0 HD23 LEU A 88 -8.810 -0.773 3.177 1.00 0.92 H new ATOM 1295 N ILE A 89 -9.262 2.544 5.536 1.00 0.31 N ATOM 1296 CA ILE A 89 -9.695 3.857 5.979 1.00 0.31 C ATOM 1297 C ILE A 89 -10.736 4.433 5.029 1.00 0.33 C ATOM 1298 O ILE A 89 -10.665 4.238 3.811 1.00 0.35 O ATOM 1299 CB ILE A 89 -8.511 4.838 6.105 1.00 0.27 C ATOM 1300 CG1 ILE A 89 -7.706 4.893 4.801 1.00 0.23 C ATOM 1301 CG2 ILE A 89 -7.621 4.436 7.272 1.00 0.28 C ATOM 1302 CD1 ILE A 89 -6.605 5.933 4.810 1.00 0.21 C ATOM 0 H ILE A 89 -8.852 2.526 4.602 1.00 0.31 H new ATOM 0 HA ILE A 89 -10.140 3.729 6.966 1.00 0.31 H new ATOM 0 HB ILE A 89 -8.906 5.836 6.296 1.00 0.27 H new ATOM 0 HG12 ILE A 89 -7.267 3.913 4.614 1.00 0.23 H new ATOM 0 HG13 ILE A 89 -8.384 5.102 3.974 1.00 0.23 H new ATOM 0 HG21 ILE A 89 -6.788 5.135 7.352 1.00 0.28 H new ATOM 0 HG22 ILE A 89 -8.201 4.455 8.195 1.00 0.28 H new ATOM 0 HG23 ILE A 89 -7.236 3.430 7.106 1.00 0.28 H new ATOM 0 HD11 ILE A 89 -6.079 5.914 3.856 1.00 0.21 H new ATOM 0 HD12 ILE A 89 -7.039 6.921 4.966 1.00 0.21 H new ATOM 0 HD13 ILE A 89 -5.904 5.714 5.615 1.00 0.21 H new ATOM 1314 N GLY A 90 -11.715 5.120 5.598 1.00 0.34 N ATOM 1315 CA GLY A 90 -12.745 5.753 4.800 1.00 0.37 C ATOM 1316 C GLY A 90 -12.470 7.225 4.599 1.00 0.51 C ATOM 1317 O GLY A 90 -11.367 7.699 4.878 1.00 0.79 O ATOM 0 H GLY A 90 -11.815 5.251 6.605 1.00 0.34 H new ATOM 0 HA2 GLY A 90 -12.809 5.259 3.830 1.00 0.37 H new ATOM 0 HA3 GLY A 90 -13.712 5.627 5.287 1.00 0.37 H new ATOM 1321 N GLY A 91 -13.460 7.946 4.096 1.00 0.60 N ATOM 1322 CA GLY A 91 -13.302 9.365 3.872 1.00 0.81 C ATOM 1323 C GLY A 91 -13.127 10.127 5.167 1.00 0.57 C ATOM 1324 O GLY A 91 -14.024 10.132 6.015 1.00 0.70 O ATOM 0 H GLY A 91 -14.373 7.571 3.838 1.00 0.60 H new ATOM 0 HA2 GLY A 91 -12.438 9.537 3.231 1.00 0.81 H new ATOM 0 HA3 GLY A 91 -14.174 9.748 3.341 1.00 0.81 H new ATOM 1328 N GLY A 92 -11.972 10.754 5.324 1.00 0.54 N ATOM 1329 CA GLY A 92 -11.701 11.518 6.523 1.00 0.56 C ATOM 1330 C GLY A 92 -10.859 10.746 7.518 1.00 0.52 C ATOM 1331 O GLY A 92 -10.849 11.062 8.710 1.00 0.80 O ATOM 0 H GLY A 92 -11.215 10.747 4.640 1.00 0.54 H new ATOM 0 HA2 GLY A 92 -11.187 12.441 6.255 1.00 0.56 H new ATOM 0 HA3 GLY A 92 -12.644 11.802 6.991 1.00 0.56 H new ATOM 1335 N GLU A 93 -10.156 9.730 7.037 1.00 0.34 N ATOM 1336 CA GLU A 93 -9.284 8.935 7.891 1.00 0.27 C ATOM 1337 C GLU A 93 -7.897 8.799 7.278 1.00 0.23 C ATOM 1338 O GLU A 93 -7.724 8.942 6.062 1.00 0.29 O ATOM 1339 CB GLU A 93 -9.880 7.548 8.125 1.00 0.30 C ATOM 1340 CG GLU A 93 -11.170 7.553 8.924 1.00 0.38 C ATOM 1341 CD GLU A 93 -11.705 6.159 9.158 1.00 1.32 C ATOM 1342 OE1 GLU A 93 -12.375 5.616 8.257 1.00 2.34 O1- ATOM 1343 OE2 GLU A 93 -11.455 5.597 10.245 1.00 1.33 O ATOM 0 H GLU A 93 -10.172 9.437 6.060 1.00 0.34 H new ATOM 0 HA GLU A 93 -9.195 9.451 8.847 1.00 0.27 H new ATOM 0 HB2 GLU A 93 -10.065 7.077 7.160 1.00 0.30 H new ATOM 0 HB3 GLU A 93 -9.146 6.932 8.645 1.00 0.30 H new ATOM 0 HG2 GLU A 93 -10.998 8.040 9.884 1.00 0.38 H new ATOM 0 HG3 GLU A 93 -11.919 8.144 8.397 1.00 0.38 H new ATOM 1350 N GLU A 94 -6.917 8.528 8.129 1.00 0.21 N ATOM 1351 CA GLU A 94 -5.542 8.347 7.694 1.00 0.21 C ATOM 1352 C GLU A 94 -4.970 7.072 8.304 1.00 0.22 C ATOM 1353 O GLU A 94 -5.406 6.641 9.372 1.00 0.28 O ATOM 1354 CB GLU A 94 -4.668 9.541 8.111 1.00 0.25 C ATOM 1355 CG GLU A 94 -5.265 10.903 7.788 1.00 0.83 C ATOM 1356 CD GLU A 94 -5.948 11.534 8.984 1.00 1.27 C ATOM 1357 OE1 GLU A 94 -5.242 12.123 9.827 1.00 1.86 O ATOM 1358 OE2 GLU A 94 -7.189 11.445 9.092 1.00 1.67 O1- ATOM 0 H GLU A 94 -7.053 8.428 9.135 1.00 0.21 H new ATOM 0 HA GLU A 94 -5.539 8.274 6.606 1.00 0.21 H new ATOM 0 HB2 GLU A 94 -4.485 9.484 9.184 1.00 0.25 H new ATOM 0 HB3 GLU A 94 -3.700 9.456 7.617 1.00 0.25 H new ATOM 0 HG2 GLU A 94 -4.477 11.566 7.431 1.00 0.83 H new ATOM 0 HG3 GLU A 94 -5.985 10.798 6.976 1.00 0.83 H new ATOM 1365 N SER A 95 -4.004 6.475 7.629 1.00 0.22 N ATOM 1366 CA SER A 95 -3.325 5.294 8.145 1.00 0.27 C ATOM 1367 C SER A 95 -1.844 5.354 7.791 1.00 0.23 C ATOM 1368 O SER A 95 -1.425 6.221 7.028 1.00 0.29 O ATOM 1369 CB SER A 95 -3.971 4.026 7.583 1.00 0.37 C ATOM 1370 OG SER A 95 -4.115 4.102 6.175 1.00 1.35 O ATOM 0 H SER A 95 -3.669 6.788 6.718 1.00 0.22 H new ATOM 0 HA SER A 95 -3.420 5.270 9.231 1.00 0.27 H new ATOM 0 HB2 SER A 95 -3.362 3.160 7.842 1.00 0.37 H new ATOM 0 HB3 SER A 95 -4.948 3.878 8.043 1.00 0.37 H new ATOM 0 HG SER A 95 -4.668 3.356 5.862 1.00 1.35 H new ATOM 1376 N SER A 96 -1.038 4.471 8.365 1.00 0.28 N ATOM 1377 CA SER A 96 0.389 4.464 8.080 1.00 0.25 C ATOM 1378 C SER A 96 0.983 3.070 8.229 1.00 0.27 C ATOM 1379 O SER A 96 0.431 2.215 8.922 1.00 0.35 O ATOM 1380 CB SER A 96 1.119 5.449 8.999 1.00 0.29 C ATOM 1381 OG SER A 96 0.685 6.778 8.759 1.00 1.00 O ATOM 0 H SER A 96 -1.345 3.756 9.025 1.00 0.28 H new ATOM 0 HA SER A 96 0.521 4.775 7.044 1.00 0.25 H new ATOM 0 HB2 SER A 96 0.937 5.185 10.041 1.00 0.29 H new ATOM 0 HB3 SER A 96 2.194 5.378 8.835 1.00 0.29 H new ATOM 0 HG SER A 96 1.409 7.288 8.338 1.00 1.00 H new ATOM 1387 N LEU A 97 2.102 2.850 7.555 1.00 0.22 N ATOM 1388 CA LEU A 97 2.856 1.615 7.683 1.00 0.25 C ATOM 1389 C LEU A 97 4.343 1.934 7.740 1.00 0.24 C ATOM 1390 O LEU A 97 4.765 3.004 7.306 1.00 0.21 O ATOM 1391 CB LEU A 97 2.544 0.656 6.517 1.00 0.26 C ATOM 1392 CG LEU A 97 2.845 1.176 5.095 1.00 0.23 C ATOM 1393 CD1 LEU A 97 4.330 1.084 4.761 1.00 0.23 C ATOM 1394 CD2 LEU A 97 2.040 0.403 4.065 1.00 0.25 C ATOM 0 H LEU A 97 2.511 3.522 6.906 1.00 0.22 H new ATOM 0 HA LEU A 97 2.564 1.114 8.606 1.00 0.25 H new ATOM 0 HB2 LEU A 97 3.110 -0.263 6.671 1.00 0.26 H new ATOM 0 HB3 LEU A 97 1.488 0.392 6.567 1.00 0.26 H new ATOM 0 HG LEU A 97 2.556 2.227 5.067 1.00 0.23 H new ATOM 0 HD11 LEU A 97 4.500 1.460 3.752 1.00 0.23 H new ATOM 0 HD12 LEU A 97 4.900 1.682 5.472 1.00 0.23 H new ATOM 0 HD13 LEU A 97 4.653 0.045 4.820 1.00 0.23 H new ATOM 0 HD21 LEU A 97 2.264 0.783 3.068 1.00 0.25 H new ATOM 0 HD22 LEU A 97 2.301 -0.654 4.118 1.00 0.25 H new ATOM 0 HD23 LEU A 97 0.976 0.525 4.269 1.00 0.25 H new ATOM 1406 N THR A 98 5.127 1.017 8.272 1.00 0.31 N ATOM 1407 CA THR A 98 6.568 1.178 8.310 1.00 0.31 C ATOM 1408 C THR A 98 7.234 -0.126 7.897 1.00 0.32 C ATOM 1409 O THR A 98 6.863 -1.198 8.377 1.00 0.41 O ATOM 1410 CB THR A 98 7.064 1.589 9.712 1.00 0.37 C ATOM 1411 OG1 THR A 98 6.317 2.719 10.190 1.00 1.14 O ATOM 1412 CG2 THR A 98 8.543 1.940 9.678 1.00 0.79 C ATOM 0 H THR A 98 4.789 0.148 8.686 1.00 0.31 H new ATOM 0 HA THR A 98 6.834 1.975 7.616 1.00 0.31 H new ATOM 0 HB THR A 98 6.916 0.744 10.385 1.00 0.37 H new ATOM 0 HG1 THR A 98 6.639 2.971 11.081 1.00 1.14 H new ATOM 0 HG21 THR A 98 8.872 2.227 10.677 1.00 0.79 H new ATOM 0 HG22 THR A 98 9.115 1.075 9.342 1.00 0.79 H new ATOM 0 HG23 THR A 98 8.704 2.770 8.990 1.00 0.79 H new ATOM 1420 N LEU A 99 8.201 -0.042 7.002 1.00 0.30 N ATOM 1421 CA LEU A 99 8.846 -1.233 6.482 1.00 0.34 C ATOM 1422 C LEU A 99 10.360 -1.100 6.528 1.00 0.32 C ATOM 1423 O LEU A 99 10.901 0.009 6.573 1.00 0.29 O ATOM 1424 CB LEU A 99 8.364 -1.508 5.050 1.00 0.37 C ATOM 1425 CG LEU A 99 8.638 -0.401 4.028 1.00 0.37 C ATOM 1426 CD1 LEU A 99 9.983 -0.607 3.349 1.00 0.42 C ATOM 1427 CD2 LEU A 99 7.530 -0.344 2.991 1.00 0.49 C ATOM 0 H LEU A 99 8.556 0.835 6.621 1.00 0.30 H new ATOM 0 HA LEU A 99 8.571 -2.079 7.112 1.00 0.34 H new ATOM 0 HB2 LEU A 99 8.836 -2.425 4.698 1.00 0.37 H new ATOM 0 HB3 LEU A 99 7.290 -1.692 5.078 1.00 0.37 H new ATOM 0 HG LEU A 99 8.666 0.549 4.562 1.00 0.37 H new ATOM 0 HD11 LEU A 99 10.153 0.193 2.628 1.00 0.42 H new ATOM 0 HD12 LEU A 99 10.775 -0.594 4.098 1.00 0.42 H new ATOM 0 HD13 LEU A 99 9.987 -1.567 2.833 1.00 0.42 H new ATOM 0 HD21 LEU A 99 7.743 0.449 2.274 1.00 0.49 H new ATOM 0 HD22 LEU A 99 7.471 -1.299 2.469 1.00 0.49 H new ATOM 0 HD23 LEU A 99 6.580 -0.141 3.485 1.00 0.49 H new ATOM 1439 N ASP A 100 11.028 -2.243 6.525 1.00 0.38 N ATOM 1440 CA ASP A 100 12.480 -2.292 6.527 1.00 0.40 C ATOM 1441 C ASP A 100 12.988 -2.312 5.091 1.00 0.38 C ATOM 1442 O ASP A 100 12.722 -3.258 4.350 1.00 0.42 O ATOM 1443 CB ASP A 100 12.964 -3.546 7.266 1.00 0.50 C ATOM 1444 CG ASP A 100 12.382 -3.670 8.659 1.00 1.26 C ATOM 1445 OD1 ASP A 100 12.838 -2.933 9.559 1.00 1.72 O ATOM 1446 OD2 ASP A 100 11.474 -4.503 8.864 1.00 2.08 O1- ATOM 0 H ASP A 100 10.580 -3.159 6.521 1.00 0.38 H new ATOM 0 HA ASP A 100 12.868 -1.411 7.038 1.00 0.40 H new ATOM 0 HB2 ASP A 100 12.697 -4.429 6.686 1.00 0.50 H new ATOM 0 HB3 ASP A 100 14.052 -3.525 7.333 1.00 0.50 H new ATOM 1451 N PRO A 101 13.716 -1.254 4.676 1.00 0.38 N ATOM 1452 CA PRO A 101 14.212 -1.108 3.296 1.00 0.41 C ATOM 1453 C PRO A 101 15.011 -2.311 2.801 1.00 0.39 C ATOM 1454 O PRO A 101 14.993 -2.625 1.611 1.00 0.43 O ATOM 1455 CB PRO A 101 15.114 0.127 3.365 1.00 0.46 C ATOM 1456 CG PRO A 101 14.612 0.906 4.530 1.00 0.53 C ATOM 1457 CD PRO A 101 14.099 -0.104 5.521 1.00 0.43 C ATOM 0 HA PRO A 101 13.383 -1.022 2.594 1.00 0.41 H new ATOM 0 HB2 PRO A 101 16.159 -0.154 3.499 1.00 0.46 H new ATOM 0 HB3 PRO A 101 15.056 0.710 2.446 1.00 0.46 H new ATOM 0 HG2 PRO A 101 15.408 1.510 4.966 1.00 0.53 H new ATOM 0 HG3 PRO A 101 13.820 1.592 4.228 1.00 0.53 H new ATOM 0 HD2 PRO A 101 14.864 -0.377 6.248 1.00 0.43 H new ATOM 0 HD3 PRO A 101 13.249 0.282 6.083 1.00 0.43 H new ATOM 1465 N ALA A 102 15.693 -2.992 3.712 1.00 0.42 N ATOM 1466 CA ALA A 102 16.509 -4.145 3.349 1.00 0.48 C ATOM 1467 C ALA A 102 15.642 -5.317 2.895 1.00 0.46 C ATOM 1468 O ALA A 102 16.123 -6.236 2.234 1.00 0.49 O ATOM 1469 CB ALA A 102 17.393 -4.557 4.514 1.00 0.62 C ATOM 0 H ALA A 102 15.698 -2.767 4.707 1.00 0.42 H new ATOM 0 HA ALA A 102 17.145 -3.856 2.512 1.00 0.48 H new ATOM 0 HB1 ALA A 102 17.995 -5.419 4.227 1.00 0.62 H new ATOM 0 HB2 ALA A 102 18.049 -3.729 4.783 1.00 0.62 H new ATOM 0 HB3 ALA A 102 16.770 -4.819 5.369 1.00 0.62 H new ATOM 1475 N LYS A 103 14.358 -5.273 3.230 1.00 0.47 N ATOM 1476 CA LYS A 103 13.433 -6.335 2.850 1.00 0.52 C ATOM 1477 C LYS A 103 12.986 -6.164 1.402 1.00 0.52 C ATOM 1478 O LYS A 103 12.385 -7.062 0.814 1.00 0.69 O ATOM 1479 CB LYS A 103 12.205 -6.345 3.768 1.00 0.60 C ATOM 1480 CG LYS A 103 12.484 -6.805 5.194 1.00 1.28 C ATOM 1481 CD LYS A 103 12.965 -8.248 5.232 1.00 1.53 C ATOM 1482 CE LYS A 103 12.870 -8.842 6.633 1.00 2.13 C ATOM 1483 NZ LYS A 103 13.673 -8.085 7.628 1.00 2.92 N1+ ATOM 0 H LYS A 103 13.934 -4.514 3.763 1.00 0.47 H new ATOM 0 HA LYS A 103 13.957 -7.285 2.953 1.00 0.52 H new ATOM 0 HB2 LYS A 103 11.783 -5.340 3.800 1.00 0.60 H new ATOM 0 HB3 LYS A 103 11.447 -6.995 3.332 1.00 0.60 H new ATOM 0 HG2 LYS A 103 13.236 -6.158 5.645 1.00 1.28 H new ATOM 0 HG3 LYS A 103 11.578 -6.707 5.793 1.00 1.28 H new ATOM 0 HD2 LYS A 103 12.370 -8.847 4.543 1.00 1.53 H new ATOM 0 HD3 LYS A 103 13.998 -8.296 4.887 1.00 1.53 H new ATOM 0 HE2 LYS A 103 11.827 -8.856 6.948 1.00 2.13 H new ATOM 0 HE3 LYS A 103 13.210 -9.877 6.609 1.00 2.13 H new ATOM 0 HZ1 LYS A 103 13.616 -8.558 8.552 1.00 2.92 H new ATOM 0 HZ2 LYS A 103 14.665 -8.049 7.318 1.00 2.92 H new ATOM 0 HZ3 LYS A 103 13.301 -7.117 7.711 1.00 2.92 H new ATOM 1497 N LEU A 104 13.288 -5.009 0.824 1.00 0.43 N ATOM 1498 CA LEU A 104 12.877 -4.718 -0.540 1.00 0.44 C ATOM 1499 C LEU A 104 13.981 -5.068 -1.527 1.00 0.47 C ATOM 1500 O LEU A 104 13.846 -4.856 -2.732 1.00 0.51 O ATOM 1501 CB LEU A 104 12.495 -3.245 -0.682 1.00 0.43 C ATOM 1502 CG LEU A 104 11.368 -2.771 0.243 1.00 0.70 C ATOM 1503 CD1 LEU A 104 10.979 -1.342 -0.087 1.00 1.22 C ATOM 1504 CD2 LEU A 104 10.156 -3.691 0.149 1.00 1.30 C ATOM 0 H LEU A 104 13.814 -4.262 1.277 1.00 0.43 H new ATOM 0 HA LEU A 104 12.005 -5.332 -0.766 1.00 0.44 H new ATOM 0 HB2 LEU A 104 13.379 -2.637 -0.492 1.00 0.43 H new ATOM 0 HB3 LEU A 104 12.198 -3.061 -1.714 1.00 0.43 H new ATOM 0 HG LEU A 104 11.736 -2.805 1.269 1.00 0.70 H new ATOM 0 HD11 LEU A 104 10.178 -1.020 0.578 1.00 1.22 H new ATOM 0 HD12 LEU A 104 11.843 -0.690 0.044 1.00 1.22 H new ATOM 0 HD13 LEU A 104 10.636 -1.288 -1.120 1.00 1.22 H new ATOM 0 HD21 LEU A 104 9.373 -3.330 0.816 1.00 1.30 H new ATOM 0 HD22 LEU A 104 9.785 -3.700 -0.876 1.00 1.30 H new ATOM 0 HD23 LEU A 104 10.443 -4.702 0.440 1.00 1.30 H new ATOM 1516 N ALA A 105 15.064 -5.627 -1.013 1.00 0.55 N ATOM 1517 CA ALA A 105 16.187 -6.028 -1.846 1.00 0.63 C ATOM 1518 C ALA A 105 16.045 -7.487 -2.267 1.00 0.72 C ATOM 1519 O ALA A 105 17.020 -8.241 -2.296 1.00 1.08 O ATOM 1520 CB ALA A 105 17.501 -5.801 -1.113 1.00 0.73 C ATOM 0 H ALA A 105 15.190 -5.814 -0.018 1.00 0.55 H new ATOM 0 HA ALA A 105 16.189 -5.413 -2.746 1.00 0.63 H new ATOM 0 HB1 ALA A 105 18.331 -6.106 -1.751 1.00 0.73 H new ATOM 0 HB2 ALA A 105 17.602 -4.744 -0.867 1.00 0.73 H new ATOM 0 HB3 ALA A 105 17.512 -6.390 -0.196 1.00 0.73 H new ATOM 1526 N ASP A 106 14.820 -7.880 -2.580 1.00 0.69 N ATOM 1527 CA ASP A 106 14.539 -9.246 -3.013 1.00 0.81 C ATOM 1528 C ASP A 106 13.750 -9.258 -4.314 1.00 0.82 C ATOM 1529 O ASP A 106 13.223 -10.296 -4.721 1.00 1.27 O ATOM 1530 CB ASP A 106 13.765 -10.017 -1.937 1.00 1.07 C ATOM 1531 CG ASP A 106 14.625 -10.387 -0.750 1.00 1.45 C ATOM 1532 OD1 ASP A 106 14.705 -9.585 0.206 1.00 1.96 O ATOM 1533 OD2 ASP A 106 15.232 -11.476 -0.765 1.00 2.04 O1- ATOM 0 H ASP A 106 14.001 -7.273 -2.543 1.00 0.69 H new ATOM 0 HA ASP A 106 15.498 -9.736 -3.178 1.00 0.81 H new ATOM 0 HB2 ASP A 106 12.924 -9.412 -1.597 1.00 1.07 H new ATOM 0 HB3 ASP A 106 13.348 -10.924 -2.375 1.00 1.07 H new ATOM 1538 N GLY A 107 13.663 -8.108 -4.965 1.00 0.61 N ATOM 1539 CA GLY A 107 12.939 -8.031 -6.212 1.00 0.74 C ATOM 1540 C GLY A 107 12.131 -6.761 -6.336 1.00 0.60 C ATOM 1541 O GLY A 107 12.281 -5.840 -5.532 1.00 0.52 O ATOM 0 H GLY A 107 14.080 -7.231 -4.652 1.00 0.61 H new ATOM 0 HA2 GLY A 107 13.644 -8.092 -7.041 1.00 0.74 H new ATOM 0 HA3 GLY A 107 12.274 -8.890 -6.295 1.00 0.74 H new ATOM 1545 N ASP A 108 11.262 -6.723 -7.332 1.00 0.64 N ATOM 1546 CA ASP A 108 10.458 -5.543 -7.607 1.00 0.59 C ATOM 1547 C ASP A 108 9.150 -5.613 -6.833 1.00 0.43 C ATOM 1548 O ASP A 108 8.405 -6.589 -6.938 1.00 0.38 O ATOM 1549 CB ASP A 108 10.185 -5.430 -9.109 1.00 0.73 C ATOM 1550 CG ASP A 108 9.582 -4.095 -9.499 1.00 1.22 C ATOM 1551 OD1 ASP A 108 10.307 -3.080 -9.481 1.00 1.56 O ATOM 1552 OD2 ASP A 108 8.374 -4.051 -9.816 1.00 2.02 O1- ATOM 0 H ASP A 108 11.094 -7.502 -7.968 1.00 0.64 H new ATOM 0 HA ASP A 108 11.006 -4.657 -7.287 1.00 0.59 H new ATOM 0 HB2 ASP A 108 11.117 -5.575 -9.655 1.00 0.73 H new ATOM 0 HB3 ASP A 108 9.510 -6.230 -9.412 1.00 0.73 H new ATOM 1557 N TYR A 109 8.896 -4.597 -6.027 1.00 0.39 N ATOM 1558 CA TYR A 109 7.702 -4.558 -5.194 1.00 0.32 C ATOM 1559 C TYR A 109 6.683 -3.566 -5.735 1.00 0.30 C ATOM 1560 O TYR A 109 7.039 -2.595 -6.407 1.00 0.35 O ATOM 1561 CB TYR A 109 8.067 -4.195 -3.753 1.00 0.35 C ATOM 1562 CG TYR A 109 8.786 -5.302 -3.018 1.00 0.31 C ATOM 1563 CD1 TYR A 109 10.132 -5.540 -3.242 1.00 0.37 C ATOM 1564 CD2 TYR A 109 8.122 -6.103 -2.099 1.00 0.39 C ATOM 1565 CE1 TYR A 109 10.800 -6.545 -2.573 1.00 0.39 C ATOM 1566 CE2 TYR A 109 8.783 -7.111 -1.423 1.00 0.39 C ATOM 1567 CZ TYR A 109 10.094 -7.350 -1.668 1.00 0.34 C ATOM 1568 OH TYR A 109 10.788 -8.335 -1.000 1.00 0.40 O ATOM 0 H TYR A 109 9.503 -3.783 -5.930 1.00 0.39 H new ATOM 0 HA TYR A 109 7.254 -5.552 -5.210 1.00 0.32 H new ATOM 0 HB2 TYR A 109 8.696 -3.305 -3.759 1.00 0.35 H new ATOM 0 HB3 TYR A 109 7.158 -3.939 -3.209 1.00 0.35 H new ATOM 0 HD1 TYR A 109 10.668 -4.928 -3.953 1.00 0.37 H new ATOM 0 HD2 TYR A 109 7.072 -5.936 -1.909 1.00 0.39 H new ATOM 0 HE1 TYR A 109 11.854 -6.709 -2.744 1.00 0.39 H new ATOM 0 HE2 TYR A 109 8.253 -7.710 -0.697 1.00 0.39 H new ATOM 0 HH TYR A 109 11.391 -7.924 -0.346 1.00 0.40 H new ATOM 1578 N LYS A 110 5.417 -3.815 -5.438 1.00 0.28 N ATOM 1579 CA LYS A 110 4.348 -2.907 -5.818 1.00 0.29 C ATOM 1580 C LYS A 110 3.548 -2.497 -4.597 1.00 0.22 C ATOM 1581 O LYS A 110 3.537 -3.200 -3.586 1.00 0.25 O ATOM 1582 CB LYS A 110 3.391 -3.549 -6.834 1.00 0.39 C ATOM 1583 CG LYS A 110 4.049 -3.963 -8.140 1.00 0.62 C ATOM 1584 CD LYS A 110 3.019 -4.384 -9.184 1.00 0.67 C ATOM 1585 CE LYS A 110 2.064 -3.246 -9.529 1.00 1.21 C ATOM 1586 NZ LYS A 110 1.162 -3.590 -10.664 1.00 1.53 N1+ ATOM 0 H LYS A 110 5.104 -4.644 -4.932 1.00 0.28 H new ATOM 0 HA LYS A 110 4.816 -2.035 -6.276 1.00 0.29 H new ATOM 0 HB2 LYS A 110 2.932 -4.426 -6.378 1.00 0.39 H new ATOM 0 HB3 LYS A 110 2.587 -2.846 -7.053 1.00 0.39 H new ATOM 0 HG2 LYS A 110 4.642 -3.134 -8.527 1.00 0.62 H new ATOM 0 HG3 LYS A 110 4.737 -4.788 -7.955 1.00 0.62 H new ATOM 0 HD2 LYS A 110 3.532 -4.715 -10.087 1.00 0.67 H new ATOM 0 HD3 LYS A 110 2.450 -5.235 -8.810 1.00 0.67 H new ATOM 0 HE2 LYS A 110 1.464 -3.000 -8.653 1.00 1.21 H new ATOM 0 HE3 LYS A 110 2.640 -2.356 -9.782 1.00 1.21 H new ATOM 0 HZ1 LYS A 110 0.455 -2.837 -10.786 1.00 1.53 H new ATOM 0 HZ2 LYS A 110 1.721 -3.684 -11.536 1.00 1.53 H new ATOM 0 HZ3 LYS A 110 0.680 -4.489 -10.464 1.00 1.53 H new ATOM 1600 N PHE A 111 2.889 -1.357 -4.696 1.00 0.20 N ATOM 1601 CA PHE A 111 1.932 -0.947 -3.687 1.00 0.19 C ATOM 1602 C PHE A 111 0.561 -0.889 -4.325 1.00 0.17 C ATOM 1603 O PHE A 111 0.446 -0.561 -5.506 1.00 0.21 O ATOM 1604 CB PHE A 111 2.295 0.409 -3.060 1.00 0.22 C ATOM 1605 CG PHE A 111 2.122 1.601 -3.964 1.00 0.20 C ATOM 1606 CD1 PHE A 111 0.910 2.268 -4.032 1.00 0.22 C ATOM 1607 CD2 PHE A 111 3.168 2.042 -4.763 1.00 0.19 C ATOM 1608 CE1 PHE A 111 0.746 3.349 -4.873 1.00 0.23 C ATOM 1609 CE2 PHE A 111 3.009 3.126 -5.604 1.00 0.20 C ATOM 1610 CZ PHE A 111 1.807 3.821 -5.606 1.00 0.21 C ATOM 0 H PHE A 111 3.000 -0.698 -5.467 1.00 0.20 H new ATOM 0 HA PHE A 111 1.943 -1.675 -2.876 1.00 0.19 H new ATOM 0 HB2 PHE A 111 1.682 0.556 -2.171 1.00 0.22 H new ATOM 0 HB3 PHE A 111 3.333 0.372 -2.729 1.00 0.22 H new ATOM 0 HD1 PHE A 111 0.084 1.938 -3.420 1.00 0.22 H new ATOM 0 HD2 PHE A 111 4.119 1.531 -4.727 1.00 0.19 H new ATOM 0 HE1 PHE A 111 -0.220 3.826 -4.955 1.00 0.23 H new ATOM 0 HE2 PHE A 111 3.814 3.431 -6.256 1.00 0.20 H new ATOM 0 HZ PHE A 111 1.707 4.729 -6.182 1.00 0.21 H new ATOM 1620 N ALA A 112 -0.469 -1.225 -3.571 1.00 0.14 N ATOM 1621 CA ALA A 112 -1.807 -1.276 -4.128 1.00 0.15 C ATOM 1622 C ALA A 112 -2.877 -1.228 -3.057 1.00 0.15 C ATOM 1623 O ALA A 112 -2.599 -1.421 -1.873 1.00 0.17 O ATOM 1624 CB ALA A 112 -1.973 -2.541 -4.952 1.00 0.19 C ATOM 0 H ALA A 112 -0.406 -1.464 -2.581 1.00 0.14 H new ATOM 0 HA ALA A 112 -1.930 -0.395 -4.759 1.00 0.15 H new ATOM 0 HB1 ALA A 112 -2.980 -2.575 -5.368 1.00 0.19 H new ATOM 0 HB2 ALA A 112 -1.245 -2.545 -5.763 1.00 0.19 H new ATOM 0 HB3 ALA A 112 -1.814 -3.412 -4.317 1.00 0.19 H new ATOM 1630 N CYS A 113 -4.091 -0.961 -3.499 1.00 0.15 N ATOM 1631 CA CYS A 113 -5.265 -1.028 -2.651 1.00 0.14 C ATOM 1632 C CYS A 113 -5.969 -2.354 -2.915 1.00 0.14 C ATOM 1633 O CYS A 113 -6.372 -2.629 -4.043 1.00 0.16 O ATOM 1634 CB CYS A 113 -6.199 0.149 -2.957 1.00 0.14 C ATOM 1635 SG CYS A 113 -7.617 0.292 -1.849 1.00 0.13 S ATOM 0 H CYS A 113 -4.291 -0.690 -4.462 1.00 0.15 H new ATOM 0 HA CYS A 113 -4.979 -0.966 -1.601 1.00 0.14 H new ATOM 0 HB2 CYS A 113 -5.624 1.074 -2.911 1.00 0.14 H new ATOM 0 HB3 CYS A 113 -6.562 0.051 -3.980 1.00 0.14 H new ATOM 0 HG CYS A 113 -8.681 0.577 -2.540 1.00 0.13 H new ATOM 1640 N THR A 114 -6.101 -3.181 -1.890 1.00 0.15 N ATOM 1641 CA THR A 114 -6.644 -4.523 -2.068 1.00 0.17 C ATOM 1642 C THR A 114 -8.161 -4.549 -1.896 1.00 0.16 C ATOM 1643 O THR A 114 -8.758 -5.613 -1.712 1.00 0.21 O ATOM 1644 CB THR A 114 -5.994 -5.528 -1.095 1.00 0.21 C ATOM 1645 OG1 THR A 114 -6.170 -5.092 0.260 1.00 0.22 O ATOM 1646 CG2 THR A 114 -4.508 -5.684 -1.385 1.00 0.24 C ATOM 0 H THR A 114 -5.842 -2.951 -0.931 1.00 0.15 H new ATOM 0 HA THR A 114 -6.408 -4.820 -3.090 1.00 0.17 H new ATOM 0 HB THR A 114 -6.483 -6.492 -1.235 1.00 0.21 H new ATOM 0 HG1 THR A 114 -6.465 -5.847 0.811 1.00 0.22 H new ATOM 0 HG21 THR A 114 -4.074 -6.398 -0.685 1.00 0.24 H new ATOM 0 HG22 THR A 114 -4.372 -6.046 -2.404 1.00 0.24 H new ATOM 0 HG23 THR A 114 -4.012 -4.720 -1.274 1.00 0.24 H new ATOM 1654 N PHE A 115 -8.781 -3.379 -1.964 1.00 0.14 N ATOM 1655 CA PHE A 115 -10.229 -3.278 -1.871 1.00 0.17 C ATOM 1656 C PHE A 115 -10.859 -3.854 -3.146 1.00 0.22 C ATOM 1657 O PHE A 115 -10.349 -3.634 -4.245 1.00 0.23 O ATOM 1658 CB PHE A 115 -10.637 -1.810 -1.674 1.00 0.15 C ATOM 1659 CG PHE A 115 -12.062 -1.620 -1.232 1.00 0.17 C ATOM 1660 CD1 PHE A 115 -12.404 -1.663 0.111 1.00 0.17 C ATOM 1661 CD2 PHE A 115 -13.062 -1.403 -2.165 1.00 0.23 C ATOM 1662 CE1 PHE A 115 -13.715 -1.492 0.512 1.00 0.20 C ATOM 1663 CE2 PHE A 115 -14.375 -1.231 -1.769 1.00 0.26 C ATOM 1664 CZ PHE A 115 -14.691 -1.265 -0.401 1.00 0.24 C ATOM 0 H PHE A 115 -8.302 -2.486 -2.083 1.00 0.14 H new ATOM 0 HA PHE A 115 -10.586 -3.849 -1.014 1.00 0.17 H new ATOM 0 HB2 PHE A 115 -9.976 -1.357 -0.935 1.00 0.15 H new ATOM 0 HB3 PHE A 115 -10.484 -1.273 -2.610 1.00 0.15 H new ATOM 0 HD1 PHE A 115 -11.637 -1.832 0.852 1.00 0.17 H new ATOM 0 HD2 PHE A 115 -12.813 -1.368 -3.215 1.00 0.23 H new ATOM 0 HE1 PHE A 115 -13.964 -1.540 1.562 1.00 0.20 H new ATOM 0 HE2 PHE A 115 -15.150 -1.072 -2.504 1.00 0.26 H new ATOM 0 HZ PHE A 115 -15.710 -1.111 -0.077 1.00 0.24 H new ATOM 1674 N PRO A 116 -11.952 -4.633 -3.012 1.00 0.30 N ATOM 1675 CA PRO A 116 -12.632 -5.260 -4.157 1.00 0.37 C ATOM 1676 C PRO A 116 -12.973 -4.266 -5.265 1.00 0.31 C ATOM 1677 O PRO A 116 -13.797 -3.367 -5.082 1.00 0.30 O ATOM 1678 CB PRO A 116 -13.914 -5.826 -3.541 1.00 0.46 C ATOM 1679 CG PRO A 116 -13.565 -6.073 -2.118 1.00 0.49 C ATOM 1680 CD PRO A 116 -12.602 -4.983 -1.735 1.00 0.37 C ATOM 0 HA PRO A 116 -12.000 -6.007 -4.637 1.00 0.37 H new ATOM 0 HB2 PRO A 116 -14.742 -5.122 -3.630 1.00 0.46 H new ATOM 0 HB3 PRO A 116 -14.222 -6.745 -4.040 1.00 0.46 H new ATOM 0 HG2 PRO A 116 -14.454 -6.048 -1.488 1.00 0.49 H new ATOM 0 HG3 PRO A 116 -13.112 -7.056 -1.992 1.00 0.49 H new ATOM 0 HD2 PRO A 116 -13.117 -4.127 -1.299 1.00 0.37 H new ATOM 0 HD3 PRO A 116 -11.878 -5.328 -0.997 1.00 0.37 H new ATOM 1688 N GLY A 117 -12.325 -4.436 -6.410 1.00 0.34 N ATOM 1689 CA GLY A 117 -12.574 -3.573 -7.550 1.00 0.33 C ATOM 1690 C GLY A 117 -11.581 -2.431 -7.640 1.00 0.33 C ATOM 1691 O GLY A 117 -11.576 -1.676 -8.612 1.00 0.50 O ATOM 0 H GLY A 117 -11.626 -5.161 -6.571 1.00 0.34 H new ATOM 0 HA2 GLY A 117 -12.528 -4.163 -8.465 1.00 0.33 H new ATOM 0 HA3 GLY A 117 -13.584 -3.168 -7.482 1.00 0.33 H new ATOM 1695 N HIS A 118 -10.745 -2.294 -6.623 1.00 0.24 N ATOM 1696 CA HIS A 118 -9.756 -1.224 -6.584 1.00 0.23 C ATOM 1697 C HIS A 118 -8.373 -1.728 -6.989 1.00 0.29 C ATOM 1698 O HIS A 118 -7.582 -0.980 -7.557 1.00 0.38 O ATOM 1699 CB HIS A 118 -9.675 -0.611 -5.181 1.00 0.20 C ATOM 1700 CG HIS A 118 -10.866 0.212 -4.776 1.00 0.16 C ATOM 1701 ND1 HIS A 118 -10.803 1.052 -3.690 1.00 0.18 N ATOM 1702 CD2 HIS A 118 -12.104 0.291 -5.325 1.00 0.19 C ATOM 1703 CE1 HIS A 118 -11.992 1.618 -3.598 1.00 0.20 C ATOM 1704 NE2 HIS A 118 -12.816 1.188 -4.569 1.00 0.18 N ATOM 0 H HIS A 118 -10.730 -2.911 -5.811 1.00 0.24 H new ATOM 0 HA HIS A 118 -10.076 -0.464 -7.297 1.00 0.23 H new ATOM 0 HB2 HIS A 118 -9.545 -1.415 -4.457 1.00 0.20 H new ATOM 0 HB3 HIS A 118 -8.784 0.015 -5.125 1.00 0.20 H new ATOM 0 HD2 HIS A 118 -12.461 -0.248 -6.190 1.00 0.19 H new ATOM 0 HE1 HIS A 118 -12.268 2.335 -2.839 1.00 0.20 H new ATOM 0 HE2 HIS A 118 -13.784 1.473 -4.716 1.00 0.18 H new ATOM 1712 N GLY A 119 -8.104 -3.004 -6.723 1.00 0.33 N ATOM 1713 CA GLY A 119 -6.761 -3.553 -6.874 1.00 0.42 C ATOM 1714 C GLY A 119 -6.150 -3.356 -8.250 1.00 0.49 C ATOM 1715 O GLY A 119 -5.016 -2.890 -8.368 1.00 0.61 O ATOM 0 H GLY A 119 -8.800 -3.677 -6.402 1.00 0.33 H new ATOM 0 HA2 GLY A 119 -6.109 -3.093 -6.132 1.00 0.42 H new ATOM 0 HA3 GLY A 119 -6.792 -4.620 -6.654 1.00 0.42 H new ATOM 1719 N ALA A 120 -6.898 -3.695 -9.292 1.00 0.53 N ATOM 1720 CA ALA A 120 -6.381 -3.643 -10.656 1.00 0.67 C ATOM 1721 C ALA A 120 -6.148 -2.208 -11.113 1.00 0.64 C ATOM 1722 O ALA A 120 -5.378 -1.958 -12.043 1.00 0.75 O ATOM 1723 CB ALA A 120 -7.332 -4.353 -11.608 1.00 0.83 C ATOM 0 H ALA A 120 -7.866 -4.009 -9.220 1.00 0.53 H new ATOM 0 HA ALA A 120 -5.419 -4.155 -10.666 1.00 0.67 H new ATOM 0 HB1 ALA A 120 -6.934 -4.307 -12.622 1.00 0.83 H new ATOM 0 HB2 ALA A 120 -7.437 -5.395 -11.307 1.00 0.83 H new ATOM 0 HB3 ALA A 120 -8.307 -3.867 -11.578 1.00 0.83 H new ATOM 1729 N LEU A 121 -6.801 -1.266 -10.450 1.00 0.56 N ATOM 1730 CA LEU A 121 -6.702 0.137 -10.822 1.00 0.64 C ATOM 1731 C LEU A 121 -5.705 0.877 -9.935 1.00 0.51 C ATOM 1732 O LEU A 121 -4.873 1.641 -10.423 1.00 0.69 O ATOM 1733 CB LEU A 121 -8.081 0.806 -10.735 1.00 0.82 C ATOM 1734 CG LEU A 121 -8.088 2.327 -10.925 1.00 1.38 C ATOM 1735 CD1 LEU A 121 -7.643 2.700 -12.329 1.00 2.13 C ATOM 1736 CD2 LEU A 121 -9.470 2.893 -10.631 1.00 1.76 C ATOM 0 H LEU A 121 -7.407 -1.448 -9.650 1.00 0.56 H new ATOM 0 HA LEU A 121 -6.342 0.187 -11.850 1.00 0.64 H new ATOM 0 HB2 LEU A 121 -8.730 0.360 -11.488 1.00 0.82 H new ATOM 0 HB3 LEU A 121 -8.516 0.577 -9.762 1.00 0.82 H new ATOM 0 HG LEU A 121 -7.379 2.762 -10.220 1.00 1.38 H new ATOM 0 HD11 LEU A 121 -7.656 3.784 -12.439 1.00 2.13 H new ATOM 0 HD12 LEU A 121 -6.632 2.330 -12.501 1.00 2.13 H new ATOM 0 HD13 LEU A 121 -8.321 2.253 -13.056 1.00 2.13 H new ATOM 0 HD21 LEU A 121 -9.458 3.974 -10.771 1.00 1.76 H new ATOM 0 HD22 LEU A 121 -10.197 2.448 -11.310 1.00 1.76 H new ATOM 0 HD23 LEU A 121 -9.746 2.663 -9.602 1.00 1.76 H new ATOM 1748 N MET A 122 -5.778 0.633 -8.638 1.00 0.34 N ATOM 1749 CA MET A 122 -4.998 1.392 -7.676 1.00 0.22 C ATOM 1750 C MET A 122 -3.754 0.623 -7.276 1.00 0.17 C ATOM 1751 O MET A 122 -3.731 -0.055 -6.249 1.00 0.21 O ATOM 1752 CB MET A 122 -5.847 1.709 -6.440 1.00 0.27 C ATOM 1753 CG MET A 122 -7.216 2.249 -6.792 1.00 0.65 C ATOM 1754 SD MET A 122 -8.192 2.750 -5.366 1.00 0.24 S ATOM 1755 CE MET A 122 -9.745 3.056 -6.191 1.00 0.54 C ATOM 0 H MET A 122 -6.371 -0.087 -8.226 1.00 0.34 H new ATOM 0 HA MET A 122 -4.690 2.329 -8.140 1.00 0.22 H new ATOM 0 HB2 MET A 122 -5.961 0.805 -5.841 1.00 0.27 H new ATOM 0 HB3 MET A 122 -5.322 2.437 -5.821 1.00 0.27 H new ATOM 0 HG2 MET A 122 -7.098 3.104 -7.458 1.00 0.65 H new ATOM 0 HG3 MET A 122 -7.765 1.487 -7.346 1.00 0.65 H new ATOM 0 HE1 MET A 122 -10.549 3.083 -5.455 1.00 0.54 H new ATOM 0 HE2 MET A 122 -9.698 4.012 -6.712 1.00 0.54 H new ATOM 0 HE3 MET A 122 -9.938 2.260 -6.910 1.00 0.54 H new ATOM 1765 N ASN A 123 -2.728 0.721 -8.103 1.00 0.20 N ATOM 1766 CA ASN A 123 -1.461 0.073 -7.824 1.00 0.25 C ATOM 1767 C ASN A 123 -0.323 0.818 -8.501 1.00 0.22 C ATOM 1768 O ASN A 123 -0.523 1.494 -9.513 1.00 0.34 O ATOM 1769 CB ASN A 123 -1.470 -1.397 -8.278 1.00 0.44 C ATOM 1770 CG ASN A 123 -1.700 -1.563 -9.765 1.00 0.54 C ATOM 1771 OD1 ASN A 123 -0.756 -1.538 -10.558 1.00 1.13 O ATOM 1772 ND2 ASN A 123 -2.948 -1.769 -10.154 1.00 0.58 N ATOM 0 H ASN A 123 -2.749 1.246 -8.977 1.00 0.20 H new ATOM 0 HA ASN A 123 -1.310 0.094 -6.745 1.00 0.25 H new ATOM 0 HB2 ASN A 123 -0.519 -1.858 -8.011 1.00 0.44 H new ATOM 0 HB3 ASN A 123 -2.248 -1.933 -7.735 1.00 0.44 H new ATOM 0 HD21 ASN A 123 -3.157 -1.915 -11.142 1.00 0.58 H new ATOM 0 HD22 ASN A 123 -3.701 -1.782 -9.466 1.00 0.58 H new ATOM 1779 N GLY A 124 0.858 0.704 -7.924 1.00 0.19 N ATOM 1780 CA GLY A 124 2.034 1.330 -8.483 1.00 0.21 C ATOM 1781 C GLY A 124 3.293 0.596 -8.074 1.00 0.23 C ATOM 1782 O GLY A 124 3.220 -0.544 -7.617 1.00 0.31 O ATOM 0 H GLY A 124 1.026 0.181 -7.065 1.00 0.19 H new ATOM 0 HA2 GLY A 124 1.957 1.348 -9.570 1.00 0.21 H new ATOM 0 HA3 GLY A 124 2.090 2.366 -8.150 1.00 0.21 H new ATOM 1786 N LYS A 125 4.444 1.238 -8.214 1.00 0.24 N ATOM 1787 CA LYS A 125 5.713 0.587 -7.917 1.00 0.28 C ATOM 1788 C LYS A 125 6.341 1.113 -6.632 1.00 0.25 C ATOM 1789 O LYS A 125 6.299 2.309 -6.348 1.00 0.26 O ATOM 1790 CB LYS A 125 6.699 0.767 -9.075 1.00 0.40 C ATOM 1791 CG LYS A 125 6.328 0.000 -10.334 1.00 1.21 C ATOM 1792 CD LYS A 125 6.054 -1.465 -10.035 1.00 1.31 C ATOM 1793 CE LYS A 125 6.078 -2.309 -11.297 1.00 1.41 C ATOM 1794 NZ LYS A 125 7.460 -2.491 -11.814 1.00 1.48 N1+ ATOM 0 H LYS A 125 4.526 2.204 -8.530 1.00 0.24 H new ATOM 0 HA LYS A 125 5.498 -0.473 -7.781 1.00 0.28 H new ATOM 0 HB2 LYS A 125 6.769 1.828 -9.316 1.00 0.40 H new ATOM 0 HB3 LYS A 125 7.689 0.449 -8.748 1.00 0.40 H new ATOM 0 HG2 LYS A 125 5.446 0.451 -10.789 1.00 1.21 H new ATOM 0 HG3 LYS A 125 7.137 0.079 -11.061 1.00 1.21 H new ATOM 0 HD2 LYS A 125 6.799 -1.839 -9.333 1.00 1.31 H new ATOM 0 HD3 LYS A 125 5.082 -1.562 -9.550 1.00 1.31 H new ATOM 0 HE2 LYS A 125 5.636 -3.284 -11.091 1.00 1.41 H new ATOM 0 HE3 LYS A 125 5.463 -1.836 -12.062 1.00 1.41 H new ATOM 0 HZ1 LYS A 125 7.444 -3.141 -12.626 1.00 1.48 H new ATOM 0 HZ2 LYS A 125 7.842 -1.572 -12.114 1.00 1.48 H new ATOM 0 HZ3 LYS A 125 8.062 -2.888 -11.064 1.00 1.48 H new ATOM 1808 N VAL A 126 6.918 0.199 -5.859 1.00 0.25 N ATOM 1809 CA VAL A 126 7.711 0.553 -4.692 1.00 0.25 C ATOM 1810 C VAL A 126 9.146 0.116 -4.927 1.00 0.30 C ATOM 1811 O VAL A 126 9.471 -1.070 -4.829 1.00 0.45 O ATOM 1812 CB VAL A 126 7.190 -0.115 -3.402 1.00 0.42 C ATOM 1813 CG1 VAL A 126 8.078 0.237 -2.217 1.00 1.10 C ATOM 1814 CG2 VAL A 126 5.757 0.294 -3.126 1.00 1.11 C ATOM 0 H VAL A 126 6.848 -0.805 -6.025 1.00 0.25 H new ATOM 0 HA VAL A 126 7.641 1.632 -4.556 1.00 0.25 H new ATOM 0 HB VAL A 126 7.218 -1.195 -3.546 1.00 0.42 H new ATOM 0 HG11 VAL A 126 7.693 -0.244 -1.318 1.00 1.10 H new ATOM 0 HG12 VAL A 126 9.094 -0.110 -2.408 1.00 1.10 H new ATOM 0 HG13 VAL A 126 8.085 1.318 -2.076 1.00 1.10 H new ATOM 0 HG21 VAL A 126 5.410 -0.189 -2.212 1.00 1.11 H new ATOM 0 HG22 VAL A 126 5.704 1.376 -3.007 1.00 1.11 H new ATOM 0 HG23 VAL A 126 5.125 -0.011 -3.960 1.00 1.11 H new ATOM 1824 N THR A 127 9.999 1.068 -5.243 1.00 0.35 N ATOM 1825 CA THR A 127 11.353 0.758 -5.651 1.00 0.54 C ATOM 1826 C THR A 127 12.366 1.156 -4.582 1.00 0.45 C ATOM 1827 O THR A 127 12.295 2.245 -4.010 1.00 0.37 O ATOM 1828 CB THR A 127 11.682 1.458 -6.980 1.00 0.76 C ATOM 1829 OG1 THR A 127 10.690 1.112 -7.959 1.00 0.86 O ATOM 1830 CG2 THR A 127 13.058 1.054 -7.486 1.00 0.97 C ATOM 0 H THR A 127 9.778 2.064 -5.225 1.00 0.35 H new ATOM 0 HA THR A 127 11.419 -0.321 -5.788 1.00 0.54 H new ATOM 0 HB THR A 127 11.682 2.535 -6.812 1.00 0.76 H new ATOM 0 HG1 THR A 127 10.897 1.559 -8.806 1.00 0.86 H new ATOM 0 HG21 THR A 127 13.264 1.564 -8.427 1.00 0.97 H new ATOM 0 HG22 THR A 127 13.812 1.332 -6.750 1.00 0.97 H new ATOM 0 HG23 THR A 127 13.085 -0.024 -7.644 1.00 0.97 H new ATOM 1838 N LEU A 128 13.294 0.251 -4.310 1.00 0.52 N ATOM 1839 CA LEU A 128 14.357 0.501 -3.353 1.00 0.49 C ATOM 1840 C LEU A 128 15.502 1.237 -4.033 1.00 0.50 C ATOM 1841 O LEU A 128 16.040 0.773 -5.041 1.00 0.59 O ATOM 1842 CB LEU A 128 14.850 -0.827 -2.768 1.00 0.59 C ATOM 1843 CG LEU A 128 15.919 -0.718 -1.680 1.00 0.73 C ATOM 1844 CD1 LEU A 128 15.360 -0.040 -0.441 1.00 0.78 C ATOM 1845 CD2 LEU A 128 16.457 -2.095 -1.333 1.00 1.44 C ATOM 0 H LEU A 128 13.330 -0.671 -4.744 1.00 0.52 H new ATOM 0 HA LEU A 128 13.974 1.122 -2.543 1.00 0.49 H new ATOM 0 HB2 LEU A 128 13.994 -1.362 -2.357 1.00 0.59 H new ATOM 0 HB3 LEU A 128 15.246 -1.436 -3.581 1.00 0.59 H new ATOM 0 HG LEU A 128 16.737 -0.108 -2.062 1.00 0.73 H new ATOM 0 HD11 LEU A 128 16.138 0.027 0.320 1.00 0.78 H new ATOM 0 HD12 LEU A 128 15.017 0.962 -0.698 1.00 0.78 H new ATOM 0 HD13 LEU A 128 14.523 -0.622 -0.054 1.00 0.78 H new ATOM 0 HD21 LEU A 128 17.217 -2.004 -0.557 1.00 1.44 H new ATOM 0 HD22 LEU A 128 15.643 -2.723 -0.971 1.00 1.44 H new ATOM 0 HD23 LEU A 128 16.897 -2.548 -2.221 1.00 1.44 H new ATOM 1857 N VAL A 129 15.860 2.389 -3.494 1.00 0.46 N ATOM 1858 CA VAL A 129 16.921 3.196 -4.069 1.00 0.51 C ATOM 1859 C VAL A 129 18.124 3.245 -3.139 1.00 0.50 C ATOM 1860 O VAL A 129 17.995 3.072 -1.923 1.00 0.50 O ATOM 1861 CB VAL A 129 16.453 4.636 -4.384 1.00 0.54 C ATOM 1862 CG1 VAL A 129 15.325 4.622 -5.405 1.00 0.60 C ATOM 1863 CG2 VAL A 129 16.020 5.363 -3.118 1.00 0.50 C ATOM 0 H VAL A 129 15.431 2.787 -2.658 1.00 0.46 H new ATOM 0 HA VAL A 129 17.204 2.720 -5.008 1.00 0.51 H new ATOM 0 HB VAL A 129 17.298 5.177 -4.809 1.00 0.54 H new ATOM 0 HG11 VAL A 129 15.010 5.644 -5.613 1.00 0.60 H new ATOM 0 HG12 VAL A 129 15.674 4.155 -6.326 1.00 0.60 H new ATOM 0 HG13 VAL A 129 14.482 4.056 -5.008 1.00 0.60 H new ATOM 0 HG21 VAL A 129 15.696 6.373 -3.371 1.00 0.50 H new ATOM 0 HG22 VAL A 129 15.195 4.823 -2.653 1.00 0.50 H new ATOM 0 HG23 VAL A 129 16.858 5.414 -2.423 1.00 0.50 H new ATOM 1873 N ASP A 130 19.288 3.476 -3.718 1.00 0.55 N ATOM 1874 CA ASP A 130 20.533 3.510 -2.964 1.00 0.62 C ATOM 1875 C ASP A 130 21.382 4.697 -3.399 1.00 1.17 C ATOM 1876 O ASP A 130 21.227 5.198 -4.517 1.00 2.01 O ATOM 1877 CB ASP A 130 21.314 2.210 -3.170 1.00 0.98 C ATOM 1878 CG ASP A 130 22.583 2.160 -2.343 1.00 1.49 C ATOM 1879 OD1 ASP A 130 23.633 2.629 -2.830 1.00 1.87 O1- ATOM 1880 OD2 ASP A 130 22.540 1.650 -1.202 1.00 2.25 O ATOM 0 H ASP A 130 19.400 3.645 -4.718 1.00 0.55 H new ATOM 0 HA ASP A 130 20.293 3.615 -1.906 1.00 0.62 H new ATOM 0 HB2 ASP A 130 20.680 1.363 -2.908 1.00 0.98 H new ATOM 0 HB3 ASP A 130 21.567 2.105 -4.225 1.00 0.98 H new