USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 523 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 18 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 65 TYR OH : rot -107:sc= 0.523 USER MOD Set 2.1: A 33 ASN : amide:sc= 1.29 K(o=2.5,f=-3.2) USER MOD Set 2.2: A 34 GLN : amide:sc= 1.19 K(o=2.5,f=0.35) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot -50:sc= 1.12 USER MOD Single : A 7 SER OG : rot -94:sc= 1.26 USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 1.16 (180deg=0.712) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -178:sc=-0.00113 (180deg=-0.00535) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.957 K(o=0.96,f=-0.11) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.078 F(o=-0.83,f=-0.078) USER MOD Single : A 36 GLN : amide:sc= -0.0887 X(o=-0.089,f=0) USER MOD Single : A 41 THR OG1 : rot -160:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0843) USER MOD Single : A 50 ASN : amide:sc= -1.4 K(o=-1.4,f=-7.8!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0.735 K(o=0.73,f=-0.11) USER MOD Single : A 62 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0342) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN :FLIP amide:sc= -0.645 F(o=-1.3,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 19 N THR A 4 -5.743 4.791 -12.678 1.00 1.06 N ATOM 20 CA THR A 4 -5.926 3.421 -12.216 1.00 0.89 C ATOM 21 C THR A 4 -5.590 3.326 -10.736 1.00 0.89 C ATOM 22 O THR A 4 -4.852 4.145 -10.188 1.00 1.19 O ATOM 23 CB THR A 4 -5.092 2.454 -13.075 1.00 0.99 C ATOM 24 OG1 THR A 4 -5.897 2.078 -14.160 1.00 1.64 O ATOM 25 CG2 THR A 4 -4.722 1.130 -12.402 1.00 1.35 C ATOM 0 HA THR A 4 -6.970 3.128 -12.331 1.00 0.89 H new ATOM 0 HB THR A 4 -4.171 2.986 -13.311 1.00 0.99 H new ATOM 0 HG1 THR A 4 -5.401 1.460 -14.737 1.00 1.64 H new ATOM 0 HG21 THR A 4 -4.136 0.523 -13.092 1.00 1.35 H new ATOM 0 HG22 THR A 4 -4.136 1.329 -11.505 1.00 1.35 H new ATOM 0 HG23 THR A 4 -5.631 0.594 -12.129 1.00 1.35 H new ATOM 33 N ARG A 5 -6.137 2.289 -10.099 1.00 0.73 N ATOM 34 CA ARG A 5 -5.782 1.914 -8.759 1.00 0.97 C ATOM 35 C ARG A 5 -5.738 0.396 -8.634 1.00 0.52 C ATOM 36 O ARG A 5 -6.225 -0.326 -9.502 1.00 0.79 O ATOM 37 CB ARG A 5 -6.787 2.539 -7.796 1.00 1.86 C ATOM 38 CG ARG A 5 -8.119 1.812 -7.896 1.00 1.21 C ATOM 39 CD ARG A 5 -9.181 2.490 -7.033 1.00 1.75 C ATOM 40 NE ARG A 5 -10.529 2.242 -7.572 1.00 2.05 N ATOM 41 CZ ARG A 5 -11.035 1.023 -7.820 1.00 2.59 C ATOM 42 NH1 ARG A 5 -10.442 -0.051 -7.291 1.00 2.89 N ATOM 43 NH2 ARG A 5 -12.111 0.884 -8.603 1.00 4.14 N ATOM 0 H ARG A 5 -6.847 1.688 -10.518 1.00 0.73 H new ATOM 0 HA ARG A 5 -4.787 2.283 -8.510 1.00 0.97 H new ATOM 0 HB2 ARG A 5 -6.408 2.484 -6.775 1.00 1.86 H new ATOM 0 HB3 ARG A 5 -6.920 3.595 -8.030 1.00 1.86 H new ATOM 0 HG2 ARG A 5 -8.449 1.792 -8.935 1.00 1.21 H new ATOM 0 HG3 ARG A 5 -7.996 0.776 -7.580 1.00 1.21 H new ATOM 0 HD2 ARG A 5 -9.119 2.116 -6.011 1.00 1.75 H new ATOM 0 HD3 ARG A 5 -8.992 3.563 -6.992 1.00 1.75 H new ATOM 0 HE ARG A 5 -11.118 3.051 -7.770 1.00 2.05 H new ATOM 0 HH11 ARG A 5 -9.614 0.060 -6.706 1.00 2.89 H new ATOM 0 HH12 ARG A 5 -10.817 -0.982 -7.472 1.00 2.89 H new ATOM 0 HH21 ARG A 5 -12.551 1.706 -9.015 1.00 4.14 H new ATOM 0 HH22 ARG A 5 -12.491 -0.044 -8.788 1.00 4.14 H new ATOM 57 N TYR A 6 -5.160 -0.050 -7.526 1.00 0.29 N ATOM 58 CA TYR A 6 -4.795 -1.429 -7.220 1.00 0.40 C ATOM 59 C TYR A 6 -5.020 -1.743 -5.736 1.00 0.29 C ATOM 60 O TYR A 6 -4.879 -0.816 -4.943 1.00 0.35 O ATOM 61 CB TYR A 6 -3.299 -1.501 -7.476 1.00 0.51 C ATOM 62 CG TYR A 6 -2.850 -1.006 -8.828 1.00 0.50 C ATOM 63 CD1 TYR A 6 -3.104 -1.769 -9.977 1.00 1.88 C ATOM 64 CD2 TYR A 6 -2.269 0.269 -8.943 1.00 1.52 C ATOM 65 CE1 TYR A 6 -2.604 -1.343 -11.217 1.00 1.85 C ATOM 66 CE2 TYR A 6 -1.874 0.741 -10.202 1.00 1.59 C ATOM 67 CZ TYR A 6 -1.950 -0.102 -11.322 1.00 0.61 C ATOM 68 OH TYR A 6 -1.517 0.337 -12.533 1.00 0.80 O ATOM 0 H TYR A 6 -4.917 0.585 -6.765 1.00 0.29 H new ATOM 0 HA TYR A 6 -5.386 -2.126 -7.813 1.00 0.40 H new ATOM 0 HB2 TYR A 6 -2.788 -0.921 -6.707 1.00 0.51 H new ATOM 0 HB3 TYR A 6 -2.977 -2.536 -7.362 1.00 0.51 H new ATOM 0 HD1 TYR A 6 -3.681 -2.679 -9.908 1.00 1.88 H new ATOM 0 HD2 TYR A 6 -2.128 0.882 -8.065 1.00 1.52 H new ATOM 0 HE1 TYR A 6 -2.721 -1.968 -12.090 1.00 1.85 H new ATOM 0 HE2 TYR A 6 -1.511 1.753 -10.311 1.00 1.59 H new ATOM 0 HH TYR A 6 -0.995 -0.368 -12.969 1.00 0.80 H new ATOM 78 N SER A 7 -5.292 -3.005 -5.339 1.00 0.29 N ATOM 79 CA SER A 7 -5.396 -3.390 -3.916 1.00 0.40 C ATOM 80 C SER A 7 -4.324 -4.371 -3.427 1.00 0.39 C ATOM 81 O SER A 7 -3.682 -5.040 -4.234 1.00 0.40 O ATOM 82 CB SER A 7 -6.808 -3.964 -3.676 1.00 0.58 C ATOM 83 OG SER A 7 -7.033 -4.435 -2.357 1.00 2.39 O ATOM 0 H SER A 7 -5.444 -3.777 -5.988 1.00 0.29 H new ATOM 0 HA SER A 7 -5.221 -2.488 -3.330 1.00 0.40 H new ATOM 0 HB2 SER A 7 -7.544 -3.193 -3.904 1.00 0.58 H new ATOM 0 HB3 SER A 7 -6.978 -4.783 -4.375 1.00 0.58 H new ATOM 0 HG SER A 7 -6.844 -5.396 -2.316 1.00 2.39 H new ATOM 89 N TRP A 8 -4.154 -4.441 -2.094 1.00 0.38 N ATOM 90 CA TRP A 8 -3.360 -5.434 -1.363 1.00 0.44 C ATOM 91 C TRP A 8 -4.089 -5.836 -0.071 1.00 0.45 C ATOM 92 O TRP A 8 -4.832 -5.023 0.483 1.00 0.53 O ATOM 93 CB TRP A 8 -1.932 -4.921 -1.077 1.00 0.42 C ATOM 94 CG TRP A 8 -1.137 -4.686 -2.314 1.00 0.42 C ATOM 95 CD1 TRP A 8 -0.681 -5.656 -3.131 1.00 1.00 C ATOM 96 CD2 TRP A 8 -0.860 -3.477 -3.071 1.00 0.66 C ATOM 97 NE1 TRP A 8 -0.540 -5.091 -4.390 1.00 1.95 N ATOM 98 CE2 TRP A 8 -1.134 -3.831 -4.397 1.00 1.98 C ATOM 99 CE3 TRP A 8 -0.682 -2.087 -2.928 1.00 1.85 C ATOM 100 CZ2 TRP A 8 -1.574 -2.796 -5.262 1.00 2.51 C ATOM 101 CZ3 TRP A 8 -0.098 -1.466 -4.079 1.00 1.87 C ATOM 102 CH2 TRP A 8 -0.864 -1.597 -5.212 1.00 0.65 C ATOM 0 H TRP A 8 -4.593 -3.767 -1.467 1.00 0.38 H new ATOM 0 HA TRP A 8 -3.252 -6.320 -1.988 1.00 0.44 H new ATOM 0 HB2 TRP A 8 -1.993 -3.992 -0.510 1.00 0.42 H new ATOM 0 HB3 TRP A 8 -1.411 -5.644 -0.450 1.00 0.42 H new ATOM 0 HD1 TRP A 8 -0.466 -6.679 -2.858 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -0.075 -5.529 -5.185 1.00 1.95 H new ATOM 0 HE3 TRP A 8 -0.959 -1.543 -2.037 1.00 1.85 H new ATOM 0 HZ2 TRP A 8 -2.416 -2.930 -5.925 1.00 2.51 H new ATOM 0 HZ3 TRP A 8 0.849 -0.947 -4.058 1.00 1.87 H new ATOM 0 HH2 TRP A 8 -0.911 -0.846 -5.987 1.00 0.65 H new ATOM 113 N LYS A 9 -3.862 -7.071 0.408 1.00 0.38 N ATOM 114 CA LYS A 9 -4.434 -7.621 1.636 1.00 0.34 C ATOM 115 C LYS A 9 -3.344 -7.617 2.703 1.00 0.46 C ATOM 116 O LYS A 9 -2.452 -8.460 2.659 1.00 0.74 O ATOM 117 CB LYS A 9 -4.943 -9.054 1.392 1.00 0.40 C ATOM 118 CG LYS A 9 -3.934 -9.984 0.683 1.00 1.99 C ATOM 119 CD LYS A 9 -4.390 -10.282 -0.744 1.00 1.49 C ATOM 120 CE LYS A 9 -5.429 -11.407 -0.735 1.00 1.39 C ATOM 121 NZ LYS A 9 -5.974 -11.622 -2.084 1.00 2.08 N ATOM 0 H LYS A 9 -3.252 -7.733 -0.071 1.00 0.38 H new ATOM 0 HA LYS A 9 -5.281 -7.018 1.963 1.00 0.34 H new ATOM 0 HB2 LYS A 9 -5.214 -9.497 2.350 1.00 0.40 H new ATOM 0 HB3 LYS A 9 -5.853 -9.005 0.795 1.00 0.40 H new ATOM 0 HG2 LYS A 9 -2.950 -9.516 0.666 1.00 1.99 H new ATOM 0 HG3 LYS A 9 -3.835 -10.915 1.241 1.00 1.99 H new ATOM 0 HD2 LYS A 9 -4.816 -9.385 -1.194 1.00 1.49 H new ATOM 0 HD3 LYS A 9 -3.535 -10.570 -1.356 1.00 1.49 H new ATOM 0 HE2 LYS A 9 -4.973 -12.327 -0.371 1.00 1.39 H new ATOM 0 HE3 LYS A 9 -6.236 -11.158 -0.047 1.00 1.39 H new ATOM 0 HZ1 LYS A 9 -6.488 -12.526 -2.111 1.00 2.08 H new ATOM 0 HZ2 LYS A 9 -6.624 -10.846 -2.323 1.00 2.08 H new ATOM 0 HZ3 LYS A 9 -5.195 -11.646 -2.773 1.00 2.08 H new ATOM 135 N VAL A 10 -3.351 -6.656 3.622 1.00 0.40 N ATOM 136 CA VAL A 10 -2.181 -6.389 4.432 1.00 0.46 C ATOM 137 C VAL A 10 -2.364 -7.016 5.805 1.00 0.57 C ATOM 138 O VAL A 10 -3.263 -6.627 6.538 1.00 1.33 O ATOM 139 CB VAL A 10 -1.949 -4.879 4.521 1.00 0.54 C ATOM 140 CG1 VAL A 10 -0.507 -4.670 4.982 1.00 0.65 C ATOM 141 CG2 VAL A 10 -2.135 -4.181 3.173 1.00 0.49 C ATOM 0 H VAL A 10 -4.152 -6.056 3.819 1.00 0.40 H new ATOM 0 HA VAL A 10 -1.297 -6.833 3.975 1.00 0.46 H new ATOM 0 HB VAL A 10 -2.676 -4.452 5.212 1.00 0.54 H new ATOM 0 HG11 VAL A 10 -0.301 -3.602 5.058 1.00 0.65 H new ATOM 0 HG12 VAL A 10 -0.365 -5.138 5.956 1.00 0.65 H new ATOM 0 HG13 VAL A 10 0.175 -5.121 4.261 1.00 0.65 H new ATOM 0 HG21 VAL A 10 -1.959 -3.112 3.290 1.00 0.49 H new ATOM 0 HG22 VAL A 10 -1.427 -4.588 2.452 1.00 0.49 H new ATOM 0 HG23 VAL A 10 -3.152 -4.345 2.816 1.00 0.49 H new ATOM 151 N SER A 11 -1.509 -7.967 6.172 1.00 0.36 N ATOM 152 CA SER A 11 -1.622 -8.667 7.442 1.00 0.48 C ATOM 153 C SER A 11 -0.561 -8.095 8.373 1.00 0.49 C ATOM 154 O SER A 11 0.604 -8.483 8.292 1.00 0.62 O ATOM 155 CB SER A 11 -1.491 -10.180 7.224 1.00 0.61 C ATOM 156 OG SER A 11 -2.022 -10.874 8.336 1.00 1.03 O ATOM 0 H SER A 11 -0.723 -8.271 5.598 1.00 0.36 H new ATOM 0 HA SER A 11 -2.600 -8.520 7.901 1.00 0.48 H new ATOM 0 HB2 SER A 11 -2.018 -10.472 6.316 1.00 0.61 H new ATOM 0 HB3 SER A 11 -0.443 -10.447 7.084 1.00 0.61 H new ATOM 0 HG SER A 11 -1.937 -11.839 8.190 1.00 1.03 H new ATOM 162 N GLY A 12 -0.950 -7.125 9.207 1.00 0.51 N ATOM 163 CA GLY A 12 -0.059 -6.512 10.183 1.00 0.58 C ATOM 164 C GLY A 12 -0.423 -5.055 10.447 1.00 0.64 C ATOM 165 O GLY A 12 -0.322 -4.588 11.579 1.00 0.79 O ATOM 0 H GLY A 12 -1.897 -6.745 9.220 1.00 0.51 H new ATOM 0 HA2 GLY A 12 -0.103 -7.072 11.117 1.00 0.58 H new ATOM 0 HA3 GLY A 12 0.968 -6.570 9.824 1.00 0.58 H new ATOM 169 N MET A 13 -0.822 -4.319 9.403 1.00 0.63 N ATOM 170 CA MET A 13 -1.137 -2.904 9.581 1.00 0.66 C ATOM 171 C MET A 13 -2.423 -2.724 10.402 1.00 0.80 C ATOM 172 O MET A 13 -3.513 -2.852 9.860 1.00 1.26 O ATOM 173 CB MET A 13 -1.118 -2.141 8.238 1.00 0.67 C ATOM 174 CG MET A 13 -2.177 -2.542 7.197 1.00 1.53 C ATOM 175 SD MET A 13 -3.744 -1.631 7.084 1.00 2.03 S ATOM 176 CE MET A 13 -3.197 -0.040 6.432 1.00 2.20 C ATOM 0 H MET A 13 -0.931 -4.671 8.452 1.00 0.63 H new ATOM 0 HA MET A 13 -0.348 -2.440 10.173 1.00 0.66 H new ATOM 0 HB2 MET A 13 -1.235 -1.078 8.450 1.00 0.67 H new ATOM 0 HB3 MET A 13 -0.134 -2.270 7.788 1.00 0.67 H new ATOM 0 HG2 MET A 13 -1.702 -2.489 6.217 1.00 1.53 H new ATOM 0 HG3 MET A 13 -2.425 -3.588 7.375 1.00 1.53 H new ATOM 0 HE1 MET A 13 -4.052 0.631 6.346 1.00 2.20 H new ATOM 0 HE2 MET A 13 -2.460 0.396 7.107 1.00 2.20 H new ATOM 0 HE3 MET A 13 -2.749 -0.184 5.449 1.00 2.20 H new ATOM 186 N ASP A 14 -2.293 -2.392 11.693 1.00 0.72 N ATOM 187 CA ASP A 14 -3.374 -1.840 12.510 1.00 0.86 C ATOM 188 C ASP A 14 -2.800 -0.978 13.639 1.00 0.84 C ATOM 189 O ASP A 14 -2.771 -1.379 14.802 1.00 1.13 O ATOM 190 CB ASP A 14 -4.322 -2.925 13.040 1.00 1.23 C ATOM 191 CG ASP A 14 -5.486 -2.297 13.804 1.00 1.95 C ATOM 192 OD1 ASP A 14 -5.938 -1.213 13.370 1.00 3.18 O ATOM 193 OD2 ASP A 14 -5.900 -2.901 14.816 1.00 2.57 O ATOM 0 H ASP A 14 -1.418 -2.503 12.205 1.00 0.72 H new ATOM 0 HA ASP A 14 -3.981 -1.201 11.869 1.00 0.86 H new ATOM 0 HB2 ASP A 14 -4.704 -3.519 12.210 1.00 1.23 H new ATOM 0 HB3 ASP A 14 -3.776 -3.605 13.694 1.00 1.23 H new ATOM 198 N CYS A 15 -2.293 0.213 13.301 1.00 0.70 N ATOM 199 CA CYS A 15 -1.877 1.182 14.310 1.00 0.73 C ATOM 200 C CYS A 15 -1.528 2.538 13.712 1.00 1.07 C ATOM 201 O CYS A 15 -0.963 2.622 12.615 1.00 2.59 O ATOM 202 CB CYS A 15 -0.683 0.682 15.134 1.00 0.64 C ATOM 203 SG CYS A 15 -1.190 0.606 16.865 1.00 1.25 S ATOM 0 H CYS A 15 -2.163 0.524 12.338 1.00 0.70 H new ATOM 0 HA CYS A 15 -2.741 1.301 14.964 1.00 0.73 H new ATOM 0 HB2 CYS A 15 -0.366 -0.301 14.787 1.00 0.64 H new ATOM 0 HB3 CYS A 15 0.169 1.352 15.016 1.00 0.64 H new ATOM 0 HG CYS A 15 -0.197 0.182 17.590 1.00 1.25 H new ATOM 209 N ALA A 16 -1.817 3.603 14.469 1.00 0.76 N ATOM 210 CA ALA A 16 -1.667 4.994 14.060 1.00 0.88 C ATOM 211 C ALA A 16 -0.196 5.426 14.001 1.00 1.28 C ATOM 212 O ALA A 16 0.249 6.301 14.738 1.00 2.90 O ATOM 213 CB ALA A 16 -2.491 5.890 14.992 1.00 1.00 C ATOM 0 H ALA A 16 -2.175 3.510 15.419 1.00 0.76 H new ATOM 0 HA ALA A 16 -2.048 5.100 13.044 1.00 0.88 H new ATOM 0 HB1 ALA A 16 -2.380 6.931 14.688 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -3.542 5.605 14.935 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -2.138 5.772 16.016 1.00 1.00 H new ATOM 219 N ALA A 17 0.538 4.813 13.076 1.00 0.59 N ATOM 220 CA ALA A 17 1.976 4.914 12.877 1.00 0.58 C ATOM 221 C ALA A 17 2.312 4.083 11.641 1.00 0.45 C ATOM 222 O ALA A 17 2.896 4.578 10.673 1.00 0.50 O ATOM 223 CB ALA A 17 2.724 4.375 14.104 1.00 0.87 C ATOM 0 H ALA A 17 0.108 4.186 12.396 1.00 0.59 H new ATOM 0 HA ALA A 17 2.278 5.952 12.741 1.00 0.58 H new ATOM 0 HB1 ALA A 17 3.798 4.457 13.940 1.00 0.87 H new ATOM 0 HB2 ALA A 17 2.446 4.955 14.984 1.00 0.87 H new ATOM 0 HB3 ALA A 17 2.460 3.329 14.261 1.00 0.87 H new ATOM 229 N CYS A 18 1.865 2.823 11.658 1.00 0.42 N ATOM 230 CA CYS A 18 2.015 1.908 10.542 1.00 0.41 C ATOM 231 C CYS A 18 1.223 2.465 9.369 1.00 0.34 C ATOM 232 O CYS A 18 1.690 2.422 8.230 1.00 0.40 O ATOM 233 CB CYS A 18 1.536 0.502 10.925 1.00 0.56 C ATOM 234 SG CYS A 18 2.905 -0.404 11.692 1.00 1.89 S ATOM 0 H CYS A 18 1.385 2.414 12.460 1.00 0.42 H new ATOM 0 HA CYS A 18 3.065 1.818 10.264 1.00 0.41 H new ATOM 0 HB2 CYS A 18 0.695 0.567 11.615 1.00 0.56 H new ATOM 0 HB3 CYS A 18 1.183 -0.029 10.041 1.00 0.56 H new ATOM 0 HG CYS A 18 2.506 -1.597 12.021 1.00 1.89 H new ATOM 240 N ALA A 19 0.053 3.045 9.667 1.00 0.36 N ATOM 241 CA ALA A 19 -0.777 3.707 8.671 1.00 0.48 C ATOM 242 C ALA A 19 0.043 4.704 7.853 1.00 0.42 C ATOM 243 O ALA A 19 -0.034 4.717 6.626 1.00 0.50 O ATOM 244 CB ALA A 19 -1.984 4.419 9.307 1.00 0.72 C ATOM 0 H ALA A 19 -0.339 3.065 10.609 1.00 0.36 H new ATOM 0 HA ALA A 19 -1.157 2.929 8.009 1.00 0.48 H new ATOM 0 HB1 ALA A 19 -2.575 4.899 8.527 1.00 0.72 H new ATOM 0 HB2 ALA A 19 -2.601 3.690 9.833 1.00 0.72 H new ATOM 0 HB3 ALA A 19 -1.632 5.173 10.011 1.00 0.72 H new ATOM 250 N ARG A 20 0.841 5.549 8.517 1.00 0.41 N ATOM 251 CA ARG A 20 1.647 6.482 7.783 1.00 0.42 C ATOM 252 C ARG A 20 2.731 5.727 7.026 1.00 0.36 C ATOM 253 O ARG A 20 2.899 5.956 5.835 1.00 0.35 O ATOM 254 CB ARG A 20 2.165 7.635 8.631 1.00 0.51 C ATOM 255 CG ARG A 20 1.002 8.413 9.275 1.00 0.55 C ATOM 256 CD ARG A 20 0.909 8.159 10.788 1.00 1.04 C ATOM 257 NE ARG A 20 -0.413 8.502 11.342 1.00 1.66 N ATOM 258 CZ ARG A 20 -0.919 9.738 11.493 1.00 1.79 C ATOM 259 NH1 ARG A 20 -0.216 10.804 11.094 1.00 2.59 N ATOM 260 NH2 ARG A 20 -2.128 9.903 12.043 1.00 2.52 N ATOM 0 H ARG A 20 0.933 5.593 9.532 1.00 0.41 H new ATOM 0 HA ARG A 20 1.016 6.982 7.048 1.00 0.42 H new ATOM 0 HB2 ARG A 20 2.825 7.251 9.409 1.00 0.51 H new ATOM 0 HB3 ARG A 20 2.759 8.308 8.012 1.00 0.51 H new ATOM 0 HG2 ARG A 20 1.135 9.480 9.094 1.00 0.55 H new ATOM 0 HG3 ARG A 20 0.065 8.123 8.800 1.00 0.55 H new ATOM 0 HD2 ARG A 20 1.122 7.109 10.990 1.00 1.04 H new ATOM 0 HD3 ARG A 20 1.675 8.743 11.298 1.00 1.04 H new ATOM 0 HE ARG A 20 -1.002 7.725 11.640 1.00 1.66 H new ATOM 0 HH11 ARG A 20 0.705 10.679 10.674 1.00 2.59 H new ATOM 0 HH12 ARG A 20 -0.601 11.741 11.209 1.00 2.59 H new ATOM 0 HH21 ARG A 20 -2.665 9.091 12.347 1.00 2.52 H new ATOM 0 HH22 ARG A 20 -2.512 10.841 12.158 1.00 2.52 H new ATOM 274 N LYS A 21 3.441 4.800 7.672 1.00 0.33 N ATOM 275 CA LYS A 21 4.446 4.009 6.961 1.00 0.32 C ATOM 276 C LYS A 21 3.902 3.434 5.648 1.00 0.28 C ATOM 277 O LYS A 21 4.584 3.496 4.630 1.00 0.32 O ATOM 278 CB LYS A 21 5.011 2.903 7.861 1.00 0.38 C ATOM 279 CG LYS A 21 6.407 3.247 8.395 1.00 0.82 C ATOM 280 CD LYS A 21 6.363 4.371 9.438 1.00 1.02 C ATOM 281 CE LYS A 21 7.794 4.836 9.745 1.00 1.95 C ATOM 282 NZ LYS A 21 7.848 5.777 10.883 1.00 3.06 N ATOM 0 H LYS A 21 3.343 4.582 8.664 1.00 0.33 H new ATOM 0 HA LYS A 21 5.262 4.682 6.699 1.00 0.32 H new ATOM 0 HB2 LYS A 21 4.334 2.738 8.699 1.00 0.38 H new ATOM 0 HB3 LYS A 21 5.058 1.969 7.300 1.00 0.38 H new ATOM 0 HG2 LYS A 21 6.854 2.358 8.839 1.00 0.82 H new ATOM 0 HG3 LYS A 21 7.048 3.547 7.566 1.00 0.82 H new ATOM 0 HD2 LYS A 21 5.769 5.206 9.065 1.00 1.02 H new ATOM 0 HD3 LYS A 21 5.880 4.018 10.349 1.00 1.02 H new ATOM 0 HE2 LYS A 21 8.416 3.968 9.965 1.00 1.95 H new ATOM 0 HE3 LYS A 21 8.215 5.315 8.861 1.00 1.95 H new ATOM 0 HZ1 LYS A 21 8.834 6.062 11.051 1.00 3.06 H new ATOM 0 HZ2 LYS A 21 7.277 6.618 10.665 1.00 3.06 H new ATOM 0 HZ3 LYS A 21 7.471 5.314 11.735 1.00 3.06 H new ATOM 296 N VAL A 22 2.669 2.922 5.651 1.00 0.29 N ATOM 297 CA VAL A 22 1.995 2.447 4.462 1.00 0.34 C ATOM 298 C VAL A 22 1.915 3.555 3.421 1.00 0.32 C ATOM 299 O VAL A 22 2.426 3.380 2.320 1.00 0.38 O ATOM 300 CB VAL A 22 0.584 1.965 4.819 1.00 0.45 C ATOM 301 CG1 VAL A 22 -0.246 1.701 3.569 1.00 0.57 C ATOM 302 CG2 VAL A 22 0.615 0.656 5.613 1.00 0.50 C ATOM 0 H VAL A 22 2.110 2.829 6.499 1.00 0.29 H new ATOM 0 HA VAL A 22 2.564 1.615 4.046 1.00 0.34 H new ATOM 0 HB VAL A 22 0.142 2.762 5.416 1.00 0.45 H new ATOM 0 HG11 VAL A 22 -1.240 1.361 3.858 1.00 0.57 H new ATOM 0 HG12 VAL A 22 -0.331 2.619 2.988 1.00 0.57 H new ATOM 0 HG13 VAL A 22 0.239 0.934 2.966 1.00 0.57 H new ATOM 0 HG21 VAL A 22 -0.404 0.348 5.847 1.00 0.50 H new ATOM 0 HG22 VAL A 22 1.101 -0.118 5.019 1.00 0.50 H new ATOM 0 HG23 VAL A 22 1.170 0.805 6.539 1.00 0.50 H new ATOM 312 N GLU A 23 1.240 4.672 3.727 1.00 0.30 N ATOM 313 CA GLU A 23 0.993 5.653 2.681 1.00 0.33 C ATOM 314 C GLU A 23 2.342 6.146 2.190 1.00 0.30 C ATOM 315 O GLU A 23 2.580 6.203 0.997 1.00 0.33 O ATOM 316 CB GLU A 23 0.055 6.794 3.106 1.00 0.44 C ATOM 317 CG GLU A 23 0.634 7.624 4.251 1.00 0.46 C ATOM 318 CD GLU A 23 -0.166 8.878 4.569 1.00 0.73 C ATOM 319 OE1 GLU A 23 -0.180 9.768 3.686 1.00 2.14 O ATOM 320 OE2 GLU A 23 -0.678 8.949 5.706 1.00 1.47 O ATOM 0 H GLU A 23 0.873 4.906 4.649 1.00 0.30 H new ATOM 0 HA GLU A 23 0.449 5.176 1.866 1.00 0.33 H new ATOM 0 HB2 GLU A 23 -0.136 7.442 2.251 1.00 0.44 H new ATOM 0 HB3 GLU A 23 -0.905 6.378 3.411 1.00 0.44 H new ATOM 0 HG2 GLU A 23 0.689 7.003 5.145 1.00 0.46 H new ATOM 0 HG3 GLU A 23 1.655 7.910 3.999 1.00 0.46 H new ATOM 327 N ASN A 24 3.258 6.444 3.108 1.00 0.30 N ATOM 328 CA ASN A 24 4.570 6.986 2.805 1.00 0.33 C ATOM 329 C ASN A 24 5.350 5.996 1.928 1.00 0.34 C ATOM 330 O ASN A 24 6.007 6.410 0.971 1.00 0.41 O ATOM 331 CB ASN A 24 5.308 7.322 4.108 1.00 0.40 C ATOM 332 CG ASN A 24 4.801 8.602 4.789 1.00 0.49 C ATOM 333 OD1 ASN A 24 5.419 9.655 4.686 1.00 0.66 O ATOM 334 ND2 ASN A 24 3.684 8.517 5.508 1.00 0.47 N ATOM 0 H ASN A 24 3.100 6.310 4.107 1.00 0.30 H new ATOM 0 HA ASN A 24 4.471 7.913 2.240 1.00 0.33 H new ATOM 0 HB2 ASN A 24 5.204 6.487 4.800 1.00 0.40 H new ATOM 0 HB3 ASN A 24 6.372 7.430 3.896 1.00 0.40 H new ATOM 0 HD21 ASN A 24 3.323 9.341 5.989 1.00 0.47 H new ATOM 0 HD22 ASN A 24 3.189 7.628 5.577 1.00 0.47 H new ATOM 341 N ALA A 25 5.233 4.689 2.204 1.00 0.32 N ATOM 342 CA ALA A 25 5.801 3.639 1.357 1.00 0.34 C ATOM 343 C ALA A 25 5.279 3.687 -0.084 1.00 0.32 C ATOM 344 O ALA A 25 5.927 3.162 -0.987 1.00 0.39 O ATOM 345 CB ALA A 25 5.568 2.262 1.988 1.00 0.39 C ATOM 0 H ALA A 25 4.740 4.333 3.023 1.00 0.32 H new ATOM 0 HA ALA A 25 6.874 3.822 1.295 1.00 0.34 H new ATOM 0 HB1 ALA A 25 5.996 1.491 1.347 1.00 0.39 H new ATOM 0 HB2 ALA A 25 6.045 2.225 2.968 1.00 0.39 H new ATOM 0 HB3 ALA A 25 4.498 2.089 2.099 1.00 0.39 H new ATOM 351 N VAL A 26 4.130 4.326 -0.308 1.00 0.29 N ATOM 352 CA VAL A 26 3.541 4.559 -1.617 1.00 0.30 C ATOM 353 C VAL A 26 3.948 5.967 -2.107 1.00 0.27 C ATOM 354 O VAL A 26 4.400 6.151 -3.233 1.00 0.30 O ATOM 355 CB VAL A 26 2.016 4.325 -1.491 1.00 0.35 C ATOM 356 CG1 VAL A 26 1.275 4.445 -2.817 1.00 1.57 C ATOM 357 CG2 VAL A 26 1.694 2.930 -0.938 1.00 1.61 C ATOM 0 H VAL A 26 3.566 4.708 0.451 1.00 0.29 H new ATOM 0 HA VAL A 26 3.905 3.871 -2.380 1.00 0.30 H new ATOM 0 HB VAL A 26 1.683 5.108 -0.809 1.00 0.35 H new ATOM 0 HG11 VAL A 26 0.211 4.270 -2.657 1.00 1.57 H new ATOM 0 HG12 VAL A 26 1.420 5.445 -3.226 1.00 1.57 H new ATOM 0 HG13 VAL A 26 1.663 3.706 -3.519 1.00 1.57 H new ATOM 0 HG21 VAL A 26 0.613 2.808 -0.866 1.00 1.61 H new ATOM 0 HG22 VAL A 26 2.101 2.171 -1.606 1.00 1.61 H new ATOM 0 HG23 VAL A 26 2.139 2.819 0.051 1.00 1.61 H new ATOM 367 N ARG A 27 3.857 6.989 -1.256 1.00 0.26 N ATOM 368 CA ARG A 27 4.105 8.382 -1.618 1.00 0.31 C ATOM 369 C ARG A 27 5.542 8.578 -2.096 1.00 0.33 C ATOM 370 O ARG A 27 5.808 9.438 -2.930 1.00 0.39 O ATOM 371 CB ARG A 27 3.812 9.318 -0.437 1.00 0.35 C ATOM 372 CG ARG A 27 2.425 9.061 0.176 1.00 0.48 C ATOM 373 CD ARG A 27 1.616 10.324 0.441 1.00 0.96 C ATOM 374 NE ARG A 27 2.184 11.125 1.534 1.00 0.67 N ATOM 375 CZ ARG A 27 1.614 12.244 2.010 1.00 1.23 C ATOM 376 NH1 ARG A 27 0.495 12.710 1.443 1.00 2.32 N ATOM 377 NH2 ARG A 27 2.180 12.905 3.025 1.00 1.66 N ATOM 0 H ARG A 27 3.603 6.868 -0.276 1.00 0.26 H new ATOM 0 HA ARG A 27 3.430 8.633 -2.437 1.00 0.31 H new ATOM 0 HB2 ARG A 27 4.576 9.185 0.329 1.00 0.35 H new ATOM 0 HB3 ARG A 27 3.873 10.353 -0.772 1.00 0.35 H new ATOM 0 HG2 ARG A 27 1.858 8.414 -0.494 1.00 0.48 H new ATOM 0 HG3 ARG A 27 2.549 8.519 1.114 1.00 0.48 H new ATOM 0 HD2 ARG A 27 1.577 10.926 -0.467 1.00 0.96 H new ATOM 0 HD3 ARG A 27 0.590 10.052 0.687 1.00 0.96 H new ATOM 0 HE ARG A 27 3.060 10.814 1.955 1.00 0.67 H new ATOM 0 HH11 ARG A 27 0.079 12.216 0.653 1.00 2.32 H new ATOM 0 HH12 ARG A 27 0.058 13.559 1.800 1.00 2.32 H new ATOM 0 HH21 ARG A 27 3.046 12.560 3.439 1.00 1.66 H new ATOM 0 HH22 ARG A 27 1.746 13.755 3.385 1.00 1.66 H new ATOM 391 N GLN A 28 6.464 7.768 -1.572 1.00 0.33 N ATOM 392 CA GLN A 28 7.866 7.792 -1.952 1.00 0.39 C ATOM 393 C GLN A 28 8.103 7.483 -3.436 1.00 0.34 C ATOM 394 O GLN A 28 9.227 7.648 -3.900 1.00 0.39 O ATOM 395 CB GLN A 28 8.679 6.889 -1.018 1.00 0.50 C ATOM 396 CG GLN A 28 8.396 5.399 -1.246 1.00 0.53 C ATOM 397 CD GLN A 28 9.144 4.508 -0.256 1.00 0.74 C ATOM 398 OE1 GLN A 28 9.119 4.854 1.028 1.00 0.97 O flip ATOM 399 NE2 GLN A 28 9.762 3.520 -0.637 1.00 0.80 N flip ATOM 0 H GLN A 28 6.248 7.069 -0.862 1.00 0.33 H new ATOM 0 HA GLN A 28 8.221 8.815 -1.830 1.00 0.39 H new ATOM 0 HB2 GLN A 28 9.742 7.080 -1.167 1.00 0.50 H new ATOM 0 HB3 GLN A 28 8.452 7.144 0.017 1.00 0.50 H new ATOM 0 HG2 GLN A 28 7.325 5.217 -1.157 1.00 0.53 H new ATOM 0 HG3 GLN A 28 8.682 5.129 -2.262 1.00 0.53 H new ATOM 0 HE21 GLN A 28 9.768 3.272 -1.626 1.00 0.80 H new ATOM 0 HE22 GLN A 28 10.270 2.946 0.036 1.00 0.80 H new ATOM 408 N LEU A 29 7.100 6.948 -4.150 1.00 0.30 N ATOM 409 CA LEU A 29 7.202 6.657 -5.570 1.00 0.34 C ATOM 410 C LEU A 29 7.228 7.965 -6.377 1.00 0.33 C ATOM 411 O LEU A 29 8.144 8.771 -6.237 1.00 0.43 O ATOM 412 CB LEU A 29 6.066 5.707 -5.974 1.00 0.38 C ATOM 413 CG LEU A 29 5.971 4.368 -5.212 1.00 0.46 C ATOM 414 CD1 LEU A 29 5.771 3.251 -6.214 1.00 0.59 C ATOM 415 CD2 LEU A 29 7.126 3.952 -4.296 1.00 0.57 C ATOM 0 H LEU A 29 6.195 6.708 -3.747 1.00 0.30 H new ATOM 0 HA LEU A 29 8.139 6.147 -5.793 1.00 0.34 H new ATOM 0 HB2 LEU A 29 5.121 6.236 -5.850 1.00 0.38 H new ATOM 0 HB3 LEU A 29 6.170 5.486 -7.036 1.00 0.38 H new ATOM 0 HG LEU A 29 5.137 4.541 -4.532 1.00 0.46 H new ATOM 0 HD11 LEU A 29 5.702 2.299 -5.688 1.00 0.59 H new ATOM 0 HD12 LEU A 29 4.851 3.424 -6.773 1.00 0.59 H new ATOM 0 HD13 LEU A 29 6.615 3.225 -6.903 1.00 0.59 H new ATOM 0 HD21 LEU A 29 6.899 2.989 -3.839 1.00 0.57 H new ATOM 0 HD22 LEU A 29 8.042 3.869 -4.881 1.00 0.57 H new ATOM 0 HD23 LEU A 29 7.260 4.701 -3.516 1.00 0.57 H new ATOM 427 N ALA A 30 6.243 8.171 -7.251 1.00 0.33 N ATOM 428 CA ALA A 30 6.193 9.304 -8.169 1.00 0.34 C ATOM 429 C ALA A 30 4.874 9.274 -8.935 1.00 0.38 C ATOM 430 O ALA A 30 4.178 10.278 -9.028 1.00 0.40 O ATOM 431 CB ALA A 30 7.367 9.250 -9.158 1.00 0.35 C ATOM 0 H ALA A 30 5.444 7.543 -7.341 1.00 0.33 H new ATOM 0 HA ALA A 30 6.266 10.228 -7.595 1.00 0.34 H new ATOM 0 HB1 ALA A 30 7.313 10.103 -9.834 1.00 0.35 H new ATOM 0 HB2 ALA A 30 8.308 9.282 -8.608 1.00 0.35 H new ATOM 0 HB3 ALA A 30 7.315 8.326 -9.734 1.00 0.35 H new ATOM 437 N GLY A 31 4.551 8.103 -9.491 1.00 0.42 N ATOM 438 CA GLY A 31 3.361 7.921 -10.324 1.00 0.47 C ATOM 439 C GLY A 31 2.086 7.706 -9.498 1.00 0.37 C ATOM 440 O GLY A 31 0.970 7.827 -10.007 1.00 0.47 O ATOM 0 H GLY A 31 5.107 7.256 -9.376 1.00 0.42 H new ATOM 0 HA2 GLY A 31 3.232 8.795 -10.962 1.00 0.47 H new ATOM 0 HA3 GLY A 31 3.511 7.065 -10.982 1.00 0.47 H new ATOM 444 N VAL A 32 2.252 7.395 -8.210 1.00 0.27 N ATOM 445 CA VAL A 32 1.185 7.479 -7.224 1.00 0.28 C ATOM 446 C VAL A 32 0.537 8.862 -7.291 1.00 0.35 C ATOM 447 O VAL A 32 1.250 9.862 -7.340 1.00 0.46 O ATOM 448 CB VAL A 32 1.792 7.203 -5.843 1.00 0.39 C ATOM 449 CG1 VAL A 32 0.837 7.556 -4.691 1.00 0.62 C ATOM 450 CG2 VAL A 32 2.194 5.721 -5.794 1.00 0.31 C ATOM 0 H VAL A 32 3.141 7.076 -7.824 1.00 0.27 H new ATOM 0 HA VAL A 32 0.406 6.742 -7.422 1.00 0.28 H new ATOM 0 HB VAL A 32 2.663 7.843 -5.705 1.00 0.39 H new ATOM 0 HG11 VAL A 32 1.320 7.340 -3.738 1.00 0.62 H new ATOM 0 HG12 VAL A 32 0.586 8.616 -4.738 1.00 0.62 H new ATOM 0 HG13 VAL A 32 -0.074 6.963 -4.779 1.00 0.62 H new ATOM 0 HG21 VAL A 32 2.630 5.494 -4.821 1.00 0.31 H new ATOM 0 HG22 VAL A 32 1.312 5.099 -5.950 1.00 0.31 H new ATOM 0 HG23 VAL A 32 2.925 5.516 -6.576 1.00 0.31 H new ATOM 460 N ASN A 33 -0.797 8.917 -7.249 1.00 0.36 N ATOM 461 CA ASN A 33 -1.543 10.169 -7.204 1.00 0.44 C ATOM 462 C ASN A 33 -2.334 10.247 -5.902 1.00 0.43 C ATOM 463 O ASN A 33 -2.295 11.273 -5.227 1.00 0.70 O ATOM 464 CB ASN A 33 -2.408 10.362 -8.462 1.00 0.73 C ATOM 465 CG ASN A 33 -3.481 9.292 -8.655 1.00 1.42 C ATOM 466 OD1 ASN A 33 -4.443 9.228 -7.901 1.00 3.26 O ATOM 467 ND2 ASN A 33 -3.355 8.466 -9.678 1.00 1.01 N ATOM 0 H ASN A 33 -1.390 8.087 -7.245 1.00 0.36 H new ATOM 0 HA ASN A 33 -0.845 11.006 -7.210 1.00 0.44 H new ATOM 0 HB2 ASN A 33 -2.890 11.339 -8.412 1.00 0.73 H new ATOM 0 HB3 ASN A 33 -1.759 10.372 -9.338 1.00 0.73 H new ATOM 0 HD21 ASN A 33 -4.068 7.757 -9.852 1.00 1.01 H new ATOM 0 HD22 ASN A 33 -2.545 8.537 -10.294 1.00 1.01 H new ATOM 474 N GLN A 34 -3.023 9.166 -5.525 1.00 0.39 N ATOM 475 CA GLN A 34 -3.839 9.084 -4.326 1.00 0.47 C ATOM 476 C GLN A 34 -3.610 7.710 -3.693 1.00 0.57 C ATOM 477 O GLN A 34 -3.065 6.793 -4.308 1.00 1.16 O ATOM 478 CB GLN A 34 -5.316 9.338 -4.686 1.00 0.56 C ATOM 479 CG GLN A 34 -5.616 10.829 -4.917 1.00 1.61 C ATOM 480 CD GLN A 34 -6.822 11.048 -5.824 1.00 1.32 C ATOM 481 OE1 GLN A 34 -7.844 11.576 -5.397 1.00 1.63 O ATOM 482 NE2 GLN A 34 -6.708 10.670 -7.093 1.00 1.13 N ATOM 0 H GLN A 34 -3.024 8.302 -6.067 1.00 0.39 H new ATOM 0 HA GLN A 34 -3.561 9.847 -3.599 1.00 0.47 H new ATOM 0 HB2 GLN A 34 -5.570 8.776 -5.585 1.00 0.56 H new ATOM 0 HB3 GLN A 34 -5.952 8.962 -3.885 1.00 0.56 H new ATOM 0 HG2 GLN A 34 -5.795 11.313 -3.957 1.00 1.61 H new ATOM 0 HG3 GLN A 34 -4.742 11.308 -5.358 1.00 1.61 H new ATOM 0 HE21 GLN A 34 -5.846 10.233 -7.420 1.00 1.13 H new ATOM 0 HE22 GLN A 34 -7.483 10.817 -7.740 1.00 1.13 H new ATOM 491 N VAL A 35 -3.982 7.573 -2.427 1.00 0.34 N ATOM 492 CA VAL A 35 -3.704 6.387 -1.641 1.00 0.39 C ATOM 493 C VAL A 35 -4.754 6.283 -0.541 1.00 0.40 C ATOM 494 O VAL A 35 -5.046 7.273 0.124 1.00 0.51 O ATOM 495 CB VAL A 35 -2.251 6.437 -1.124 1.00 0.55 C ATOM 496 CG1 VAL A 35 -1.878 7.767 -0.449 1.00 1.48 C ATOM 497 CG2 VAL A 35 -1.958 5.280 -0.167 1.00 1.30 C ATOM 0 H VAL A 35 -4.491 8.293 -1.915 1.00 0.34 H new ATOM 0 HA VAL A 35 -3.775 5.478 -2.239 1.00 0.39 H new ATOM 0 HB VAL A 35 -1.631 6.344 -2.016 1.00 0.55 H new ATOM 0 HG11 VAL A 35 -0.842 7.726 -0.112 1.00 1.48 H new ATOM 0 HG12 VAL A 35 -1.995 8.583 -1.162 1.00 1.48 H new ATOM 0 HG13 VAL A 35 -2.532 7.937 0.407 1.00 1.48 H new ATOM 0 HG21 VAL A 35 -0.926 5.346 0.178 1.00 1.30 H new ATOM 0 HG22 VAL A 35 -2.631 5.336 0.689 1.00 1.30 H new ATOM 0 HG23 VAL A 35 -2.108 4.333 -0.685 1.00 1.30 H new ATOM 507 N GLN A 36 -5.336 5.092 -0.380 1.00 0.38 N ATOM 508 CA GLN A 36 -6.349 4.789 0.612 1.00 0.41 C ATOM 509 C GLN A 36 -5.924 3.554 1.408 1.00 0.36 C ATOM 510 O GLN A 36 -6.011 2.412 0.956 1.00 0.51 O ATOM 511 CB GLN A 36 -7.720 4.588 -0.046 1.00 0.63 C ATOM 512 CG GLN A 36 -8.726 5.659 0.376 1.00 1.73 C ATOM 513 CD GLN A 36 -8.606 6.951 -0.430 1.00 2.78 C ATOM 514 OE1 GLN A 36 -8.446 8.027 0.134 1.00 4.69 O ATOM 515 NE2 GLN A 36 -8.715 6.861 -1.754 1.00 2.10 N ATOM 0 H GLN A 36 -5.100 4.289 -0.962 1.00 0.38 H new ATOM 0 HA GLN A 36 -6.445 5.632 1.297 1.00 0.41 H new ATOM 0 HB2 GLN A 36 -7.607 4.605 -1.130 1.00 0.63 H new ATOM 0 HB3 GLN A 36 -8.107 3.604 0.218 1.00 0.63 H new ATOM 0 HG2 GLN A 36 -9.736 5.263 0.266 1.00 1.73 H new ATOM 0 HG3 GLN A 36 -8.585 5.884 1.433 1.00 1.73 H new ATOM 0 HE21 GLN A 36 -8.848 5.950 -2.194 1.00 2.10 H new ATOM 0 HE22 GLN A 36 -8.666 7.703 -2.328 1.00 2.10 H new ATOM 524 N VAL A 37 -5.491 3.824 2.631 1.00 0.27 N ATOM 525 CA VAL A 37 -5.167 2.860 3.661 1.00 0.29 C ATOM 526 C VAL A 37 -6.393 2.786 4.579 1.00 0.28 C ATOM 527 O VAL A 37 -6.798 3.813 5.124 1.00 0.48 O ATOM 528 CB VAL A 37 -3.871 3.318 4.378 1.00 0.36 C ATOM 529 CG1 VAL A 37 -2.810 3.725 3.347 1.00 1.56 C ATOM 530 CG2 VAL A 37 -4.024 4.513 5.333 1.00 1.57 C ATOM 0 H VAL A 37 -5.349 4.784 2.945 1.00 0.27 H new ATOM 0 HA VAL A 37 -4.962 1.860 3.278 1.00 0.29 H new ATOM 0 HB VAL A 37 -3.588 2.450 4.974 1.00 0.36 H new ATOM 0 HG11 VAL A 37 -1.905 4.045 3.863 1.00 1.56 H new ATOM 0 HG12 VAL A 37 -2.581 2.874 2.706 1.00 1.56 H new ATOM 0 HG13 VAL A 37 -3.190 4.546 2.739 1.00 1.56 H new ATOM 0 HG21 VAL A 37 -3.058 4.748 5.779 1.00 1.57 H new ATOM 0 HG22 VAL A 37 -4.388 5.378 4.778 1.00 1.57 H new ATOM 0 HG23 VAL A 37 -4.735 4.261 6.120 1.00 1.57 H new ATOM 540 N LEU A 38 -7.043 1.623 4.705 1.00 0.29 N ATOM 541 CA LEU A 38 -8.222 1.461 5.535 1.00 0.28 C ATOM 542 C LEU A 38 -7.956 0.320 6.519 1.00 0.32 C ATOM 543 O LEU A 38 -7.898 -0.845 6.121 1.00 0.34 O ATOM 544 CB LEU A 38 -9.433 1.202 4.629 1.00 0.32 C ATOM 545 CG LEU A 38 -10.658 0.740 5.428 1.00 0.36 C ATOM 546 CD1 LEU A 38 -11.122 1.770 6.465 1.00 0.43 C ATOM 547 CD2 LEU A 38 -11.826 0.410 4.494 1.00 0.41 C ATOM 0 H LEU A 38 -6.757 0.768 4.227 1.00 0.29 H new ATOM 0 HA LEU A 38 -8.442 2.357 6.115 1.00 0.28 H new ATOM 0 HB2 LEU A 38 -9.679 2.113 4.082 1.00 0.32 H new ATOM 0 HB3 LEU A 38 -9.176 0.445 3.888 1.00 0.32 H new ATOM 0 HG LEU A 38 -10.343 -0.155 5.965 1.00 0.36 H new ATOM 0 HD11 LEU A 38 -11.992 1.384 6.997 1.00 0.43 H new ATOM 0 HD12 LEU A 38 -10.317 1.960 7.175 1.00 0.43 H new ATOM 0 HD13 LEU A 38 -11.388 2.699 5.961 1.00 0.43 H new ATOM 0 HD21 LEU A 38 -12.683 0.085 5.084 1.00 0.41 H new ATOM 0 HD22 LEU A 38 -12.096 1.297 3.921 1.00 0.41 H new ATOM 0 HD23 LEU A 38 -11.532 -0.387 3.811 1.00 0.41 H new ATOM 559 N PHE A 39 -7.815 0.671 7.800 1.00 0.67 N ATOM 560 CA PHE A 39 -7.658 -0.292 8.878 1.00 0.81 C ATOM 561 C PHE A 39 -8.919 -1.108 9.112 1.00 0.95 C ATOM 562 O PHE A 39 -10.008 -0.755 8.657 1.00 1.54 O ATOM 563 CB PHE A 39 -7.279 0.427 10.182 1.00 1.25 C ATOM 564 CG PHE A 39 -5.885 0.995 10.202 1.00 0.63 C ATOM 565 CD1 PHE A 39 -4.825 0.166 9.808 1.00 2.40 C ATOM 566 CD2 PHE A 39 -5.618 2.218 10.843 1.00 1.86 C ATOM 567 CE1 PHE A 39 -3.506 0.593 9.957 1.00 3.00 C ATOM 568 CE2 PHE A 39 -4.289 2.616 11.055 1.00 2.25 C ATOM 569 CZ PHE A 39 -3.236 1.814 10.582 1.00 2.30 C ATOM 0 H PHE A 39 -7.807 1.641 8.114 1.00 0.67 H new ATOM 0 HA PHE A 39 -6.863 -0.975 8.578 1.00 0.81 H new ATOM 0 HB2 PHE A 39 -7.989 1.236 10.355 1.00 1.25 H new ATOM 0 HB3 PHE A 39 -7.384 -0.273 11.011 1.00 1.25 H new ATOM 0 HD1 PHE A 39 -5.031 -0.807 9.387 1.00 2.40 H new ATOM 0 HD2 PHE A 39 -6.432 2.848 11.171 1.00 1.86 H new ATOM 0 HE1 PHE A 39 -2.695 -0.018 9.590 1.00 3.00 H new ATOM 0 HE2 PHE A 39 -4.076 3.536 11.580 1.00 2.25 H new ATOM 0 HZ PHE A 39 -2.214 2.142 10.702 1.00 2.30 H new ATOM 579 N ALA A 40 -8.743 -2.224 9.817 1.00 0.86 N ATOM 580 CA ALA A 40 -9.739 -3.182 10.257 1.00 0.98 C ATOM 581 C ALA A 40 -10.190 -4.067 9.094 1.00 0.79 C ATOM 582 O ALA A 40 -10.358 -5.274 9.237 1.00 0.97 O ATOM 583 CB ALA A 40 -10.915 -2.504 10.972 1.00 1.28 C ATOM 0 H ALA A 40 -7.809 -2.500 10.120 1.00 0.86 H new ATOM 0 HA ALA A 40 -9.274 -3.832 10.999 1.00 0.98 H new ATOM 0 HB1 ALA A 40 -11.636 -3.260 11.284 1.00 1.28 H new ATOM 0 HB2 ALA A 40 -10.549 -1.969 11.848 1.00 1.28 H new ATOM 0 HB3 ALA A 40 -11.397 -1.801 10.293 1.00 1.28 H new ATOM 589 N THR A 41 -10.379 -3.456 7.923 1.00 0.58 N ATOM 590 CA THR A 41 -10.581 -4.158 6.668 1.00 0.45 C ATOM 591 C THR A 41 -9.254 -4.739 6.154 1.00 0.46 C ATOM 592 O THR A 41 -9.274 -5.605 5.282 1.00 0.77 O ATOM 593 CB THR A 41 -11.203 -3.183 5.652 1.00 0.47 C ATOM 594 OG1 THR A 41 -12.308 -2.511 6.231 1.00 0.80 O ATOM 595 CG2 THR A 41 -11.718 -3.887 4.394 1.00 0.97 C ATOM 0 H THR A 41 -10.395 -2.441 7.826 1.00 0.58 H new ATOM 0 HA THR A 41 -11.261 -4.997 6.816 1.00 0.45 H new ATOM 0 HB THR A 41 -10.407 -2.491 5.376 1.00 0.47 H new ATOM 0 HG1 THR A 41 -12.879 -2.149 5.522 1.00 0.80 H new ATOM 0 HG21 THR A 41 -12.146 -3.150 3.714 1.00 0.97 H new ATOM 0 HG22 THR A 41 -10.893 -4.400 3.901 1.00 0.97 H new ATOM 0 HG23 THR A 41 -12.483 -4.613 4.670 1.00 0.97 H new ATOM 603 N GLU A 42 -8.105 -4.258 6.653 1.00 0.39 N ATOM 604 CA GLU A 42 -6.773 -4.673 6.233 1.00 0.54 C ATOM 605 C GLU A 42 -6.603 -4.662 4.717 1.00 0.55 C ATOM 606 O GLU A 42 -5.916 -5.503 4.130 1.00 0.68 O ATOM 607 CB GLU A 42 -6.408 -5.993 6.929 1.00 0.73 C ATOM 608 CG GLU A 42 -5.649 -5.679 8.223 1.00 1.91 C ATOM 609 CD GLU A 42 -6.491 -4.916 9.244 1.00 2.73 C ATOM 610 OE1 GLU A 42 -6.786 -3.724 8.988 1.00 3.67 O ATOM 611 OE2 GLU A 42 -6.870 -5.547 10.252 1.00 3.35 O ATOM 0 H GLU A 42 -8.085 -3.546 7.384 1.00 0.39 H new ATOM 0 HA GLU A 42 -6.039 -3.937 6.561 1.00 0.54 H new ATOM 0 HB2 GLU A 42 -7.310 -6.564 7.150 1.00 0.73 H new ATOM 0 HB3 GLU A 42 -5.794 -6.608 6.272 1.00 0.73 H new ATOM 0 HG2 GLU A 42 -5.304 -6.612 8.670 1.00 1.91 H new ATOM 0 HG3 GLU A 42 -4.761 -5.093 7.983 1.00 1.91 H new ATOM 618 N LYS A 43 -7.193 -3.640 4.094 1.00 0.47 N ATOM 619 CA LYS A 43 -7.101 -3.401 2.677 1.00 0.42 C ATOM 620 C LYS A 43 -6.163 -2.219 2.458 1.00 0.34 C ATOM 621 O LYS A 43 -6.255 -1.183 3.122 1.00 0.48 O ATOM 622 CB LYS A 43 -8.512 -3.208 2.099 1.00 0.62 C ATOM 623 CG LYS A 43 -8.559 -2.567 0.709 1.00 1.29 C ATOM 624 CD LYS A 43 -8.649 -1.031 0.803 1.00 0.79 C ATOM 625 CE LYS A 43 -10.065 -0.497 1.043 1.00 0.55 C ATOM 626 NZ LYS A 43 -10.960 -0.723 -0.108 1.00 1.61 N ATOM 0 H LYS A 43 -7.758 -2.947 4.584 1.00 0.47 H new ATOM 0 HA LYS A 43 -6.677 -4.250 2.140 1.00 0.42 H new ATOM 0 HB2 LYS A 43 -9.005 -4.179 2.052 1.00 0.62 H new ATOM 0 HB3 LYS A 43 -9.089 -2.590 2.787 1.00 0.62 H new ATOM 0 HG2 LYS A 43 -7.668 -2.847 0.147 1.00 1.29 H new ATOM 0 HG3 LYS A 43 -9.418 -2.951 0.158 1.00 1.29 H new ATOM 0 HD2 LYS A 43 -8.002 -0.689 1.611 1.00 0.79 H new ATOM 0 HD3 LYS A 43 -8.262 -0.599 -0.120 1.00 0.79 H new ATOM 0 HE2 LYS A 43 -10.486 -0.978 1.926 1.00 0.55 H new ATOM 0 HE3 LYS A 43 -10.015 0.571 1.256 1.00 0.55 H new ATOM 0 HZ1 LYS A 43 -11.840 -0.186 0.026 1.00 1.61 H new ATOM 0 HZ2 LYS A 43 -10.491 -0.406 -0.980 1.00 1.61 H new ATOM 0 HZ3 LYS A 43 -11.181 -1.737 -0.182 1.00 1.61 H new ATOM 640 N LEU A 44 -5.309 -2.383 1.456 1.00 0.27 N ATOM 641 CA LEU A 44 -4.592 -1.327 0.772 1.00 0.29 C ATOM 642 C LEU A 44 -5.404 -1.057 -0.475 1.00 0.36 C ATOM 643 O LEU A 44 -5.751 -2.021 -1.150 1.00 0.49 O ATOM 644 CB LEU A 44 -3.214 -1.882 0.357 1.00 0.47 C ATOM 645 CG LEU A 44 -1.970 -1.331 1.056 1.00 0.73 C ATOM 646 CD1 LEU A 44 -1.161 -0.325 0.231 1.00 0.46 C ATOM 647 CD2 LEU A 44 -2.338 -0.623 2.335 1.00 1.44 C ATOM 0 H LEU A 44 -5.090 -3.307 1.083 1.00 0.27 H new ATOM 0 HA LEU A 44 -4.456 -0.434 1.382 1.00 0.29 H new ATOM 0 HB2 LEU A 44 -3.231 -2.961 0.510 1.00 0.47 H new ATOM 0 HB3 LEU A 44 -3.096 -1.713 -0.713 1.00 0.47 H new ATOM 0 HG LEU A 44 -1.358 -2.217 1.226 1.00 0.73 H new ATOM 0 HD11 LEU A 44 -0.299 0.010 0.808 1.00 0.46 H new ATOM 0 HD12 LEU A 44 -0.819 -0.800 -0.689 1.00 0.46 H new ATOM 0 HD13 LEU A 44 -1.788 0.532 -0.015 1.00 0.46 H new ATOM 0 HD21 LEU A 44 -1.435 -0.241 2.812 1.00 1.44 H new ATOM 0 HD22 LEU A 44 -3.009 0.206 2.112 1.00 1.44 H new ATOM 0 HD23 LEU A 44 -2.836 -1.322 3.007 1.00 1.44 H new ATOM 659 N VAL A 45 -5.696 0.202 -0.807 1.00 0.36 N ATOM 660 CA VAL A 45 -5.964 0.548 -2.194 1.00 0.41 C ATOM 661 C VAL A 45 -5.144 1.780 -2.564 1.00 0.49 C ATOM 662 O VAL A 45 -5.016 2.709 -1.772 1.00 0.62 O ATOM 663 CB VAL A 45 -7.467 0.616 -2.512 1.00 0.60 C ATOM 664 CG1 VAL A 45 -8.197 1.724 -1.760 1.00 2.07 C ATOM 665 CG2 VAL A 45 -7.727 0.807 -4.007 1.00 1.70 C ATOM 0 H VAL A 45 -5.751 0.979 -0.148 1.00 0.36 H new ATOM 0 HA VAL A 45 -5.630 -0.254 -2.853 1.00 0.41 H new ATOM 0 HB VAL A 45 -7.859 -0.346 -2.181 1.00 0.60 H new ATOM 0 HG11 VAL A 45 -9.252 1.714 -2.032 1.00 2.07 H new ATOM 0 HG12 VAL A 45 -8.097 1.562 -0.687 1.00 2.07 H new ATOM 0 HG13 VAL A 45 -7.764 2.689 -2.023 1.00 2.07 H new ATOM 0 HG21 VAL A 45 -8.801 0.850 -4.187 1.00 1.70 H new ATOM 0 HG22 VAL A 45 -7.266 1.737 -4.341 1.00 1.70 H new ATOM 0 HG23 VAL A 45 -7.299 -0.029 -4.560 1.00 1.70 H new ATOM 675 N VAL A 46 -4.501 1.726 -3.726 1.00 0.43 N ATOM 676 CA VAL A 46 -3.467 2.656 -4.140 1.00 0.35 C ATOM 677 C VAL A 46 -3.840 3.146 -5.523 1.00 0.28 C ATOM 678 O VAL A 46 -3.983 2.312 -6.416 1.00 0.31 O ATOM 679 CB VAL A 46 -2.128 1.905 -4.139 1.00 0.52 C ATOM 680 CG1 VAL A 46 -1.048 2.579 -4.999 1.00 0.64 C ATOM 681 CG2 VAL A 46 -1.691 1.736 -2.678 1.00 0.56 C ATOM 0 H VAL A 46 -4.695 1.009 -4.425 1.00 0.43 H new ATOM 0 HA VAL A 46 -3.375 3.513 -3.473 1.00 0.35 H new ATOM 0 HB VAL A 46 -2.266 0.930 -4.606 1.00 0.52 H new ATOM 0 HG11 VAL A 46 -0.129 1.995 -4.952 1.00 0.64 H new ATOM 0 HG12 VAL A 46 -1.389 2.636 -6.033 1.00 0.64 H new ATOM 0 HG13 VAL A 46 -0.859 3.584 -4.623 1.00 0.64 H new ATOM 0 HG21 VAL A 46 -0.740 1.204 -2.642 1.00 0.56 H new ATOM 0 HG22 VAL A 46 -1.576 2.717 -2.217 1.00 0.56 H new ATOM 0 HG23 VAL A 46 -2.446 1.166 -2.136 1.00 0.56 H new ATOM 691 N ASP A 47 -3.995 4.462 -5.679 1.00 0.37 N ATOM 692 CA ASP A 47 -4.436 5.115 -6.899 1.00 0.48 C ATOM 693 C ASP A 47 -3.190 5.720 -7.548 1.00 0.43 C ATOM 694 O ASP A 47 -2.637 6.719 -7.074 1.00 0.45 O ATOM 695 CB ASP A 47 -5.522 6.147 -6.565 1.00 0.73 C ATOM 696 CG ASP A 47 -6.885 5.521 -6.292 1.00 1.40 C ATOM 697 OD1 ASP A 47 -7.000 4.780 -5.291 1.00 2.72 O ATOM 698 OD2 ASP A 47 -7.802 5.778 -7.099 1.00 2.04 O ATOM 0 H ASP A 47 -3.808 5.123 -4.925 1.00 0.37 H new ATOM 0 HA ASP A 47 -4.895 4.424 -7.607 1.00 0.48 H new ATOM 0 HB2 ASP A 47 -5.212 6.721 -5.692 1.00 0.73 H new ATOM 0 HB3 ASP A 47 -5.612 6.850 -7.393 1.00 0.73 H new ATOM 703 N ALA A 48 -2.707 5.050 -8.597 1.00 0.44 N ATOM 704 CA ALA A 48 -1.417 5.328 -9.210 1.00 0.49 C ATOM 705 C ALA A 48 -1.540 5.184 -10.718 1.00 0.56 C ATOM 706 O ALA A 48 -2.052 4.178 -11.210 1.00 0.77 O ATOM 707 CB ALA A 48 -0.354 4.374 -8.656 1.00 0.59 C ATOM 0 H ALA A 48 -3.214 4.288 -9.048 1.00 0.44 H new ATOM 0 HA ALA A 48 -1.110 6.347 -8.975 1.00 0.49 H new ATOM 0 HB1 ALA A 48 0.607 4.591 -9.121 1.00 0.59 H new ATOM 0 HB2 ALA A 48 -0.273 4.507 -7.577 1.00 0.59 H new ATOM 0 HB3 ALA A 48 -0.639 3.345 -8.875 1.00 0.59 H new ATOM 713 N ASP A 49 -1.067 6.182 -11.460 1.00 0.48 N ATOM 714 CA ASP A 49 -1.301 6.237 -12.901 1.00 0.57 C ATOM 715 C ASP A 49 -0.227 5.442 -13.647 1.00 0.62 C ATOM 716 O ASP A 49 0.365 5.940 -14.603 1.00 0.80 O ATOM 717 CB ASP A 49 -1.293 7.704 -13.363 1.00 0.63 C ATOM 718 CG ASP A 49 -2.412 8.507 -12.733 1.00 1.06 C ATOM 719 OD1 ASP A 49 -3.577 8.250 -13.102 1.00 1.41 O ATOM 720 OD2 ASP A 49 -2.089 9.331 -11.851 1.00 2.54 O ATOM 0 H ASP A 49 -0.522 6.960 -11.090 1.00 0.48 H new ATOM 0 HA ASP A 49 -2.271 5.793 -13.123 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -0.335 8.158 -13.110 1.00 0.63 H new ATOM 0 HB3 ASP A 49 -1.387 7.742 -14.448 1.00 0.63 H new ATOM 725 N ASN A 50 -0.003 4.186 -13.247 1.00 0.60 N ATOM 726 CA ASN A 50 1.139 3.388 -13.653 1.00 0.64 C ATOM 727 C ASN A 50 1.187 2.145 -12.765 1.00 0.80 C ATOM 728 O ASN A 50 0.842 2.220 -11.588 1.00 1.89 O ATOM 729 CB ASN A 50 2.444 4.175 -13.464 1.00 0.67 C ATOM 730 CG ASN A 50 2.629 4.674 -12.029 1.00 0.83 C ATOM 731 OD1 ASN A 50 1.768 5.295 -11.419 1.00 2.63 O ATOM 732 ND2 ASN A 50 3.792 4.412 -11.466 1.00 1.30 N ATOM 0 H ASN A 50 -0.633 3.691 -12.615 1.00 0.60 H new ATOM 0 HA ASN A 50 1.038 3.122 -14.705 1.00 0.64 H new ATOM 0 HB2 ASN A 50 3.288 3.542 -13.736 1.00 0.67 H new ATOM 0 HB3 ASN A 50 2.452 5.026 -14.145 1.00 0.67 H new ATOM 0 HD21 ASN A 50 3.981 4.727 -10.514 1.00 1.30 H new ATOM 0 HD22 ASN A 50 4.503 3.894 -11.982 1.00 1.30 H new ATOM 739 N ASP A 51 1.651 1.020 -13.313 1.00 0.77 N ATOM 740 CA ASP A 51 1.855 -0.210 -12.558 1.00 0.72 C ATOM 741 C ASP A 51 3.146 -0.088 -11.749 1.00 0.58 C ATOM 742 O ASP A 51 4.228 -0.029 -12.329 1.00 0.70 O ATOM 743 CB ASP A 51 1.944 -1.412 -13.510 1.00 0.90 C ATOM 744 CG ASP A 51 0.628 -1.721 -14.205 1.00 2.32 C ATOM 745 OD1 ASP A 51 -0.391 -1.803 -13.485 1.00 3.22 O ATOM 746 OD2 ASP A 51 0.659 -1.859 -15.445 1.00 3.76 O ATOM 0 H ASP A 51 1.896 0.940 -14.300 1.00 0.77 H new ATOM 0 HA ASP A 51 1.012 -0.366 -11.885 1.00 0.72 H new ATOM 0 HB2 ASP A 51 2.708 -1.216 -14.262 1.00 0.90 H new ATOM 0 HB3 ASP A 51 2.266 -2.289 -12.949 1.00 0.90 H new ATOM 751 N ILE A 52 3.045 -0.065 -10.416 1.00 0.45 N ATOM 752 CA ILE A 52 4.199 0.034 -9.517 1.00 0.40 C ATOM 753 C ILE A 52 4.007 -0.846 -8.287 1.00 0.45 C ATOM 754 O ILE A 52 4.618 -0.622 -7.246 1.00 0.52 O ATOM 755 CB ILE A 52 4.470 1.502 -9.122 1.00 0.41 C ATOM 756 CG1 ILE A 52 3.189 2.318 -8.872 1.00 0.43 C ATOM 757 CG2 ILE A 52 5.359 2.159 -10.179 1.00 0.59 C ATOM 758 CD1 ILE A 52 2.353 1.770 -7.708 1.00 0.46 C ATOM 0 H ILE A 52 2.152 -0.115 -9.926 1.00 0.45 H new ATOM 0 HA ILE A 52 5.076 -0.330 -10.052 1.00 0.40 H new ATOM 0 HB ILE A 52 4.991 1.491 -8.164 1.00 0.41 H new ATOM 0 HG12 ILE A 52 3.458 3.354 -8.664 1.00 0.43 H new ATOM 0 HG13 ILE A 52 2.583 2.322 -9.778 1.00 0.43 H new ATOM 0 HG21 ILE A 52 5.550 3.195 -9.900 1.00 0.59 H new ATOM 0 HG22 ILE A 52 6.304 1.620 -10.245 1.00 0.59 H new ATOM 0 HG23 ILE A 52 4.857 2.130 -11.146 1.00 0.59 H new ATOM 0 HD11 ILE A 52 1.462 2.385 -7.578 1.00 0.46 H new ATOM 0 HD12 ILE A 52 2.057 0.744 -7.924 1.00 0.46 H new ATOM 0 HD13 ILE A 52 2.945 1.792 -6.793 1.00 0.46 H new ATOM 770 N ARG A 53 3.167 -1.873 -8.380 1.00 0.48 N ATOM 771 CA ARG A 53 2.819 -2.645 -7.190 1.00 0.63 C ATOM 772 C ARG A 53 3.979 -3.499 -6.754 1.00 0.55 C ATOM 773 O ARG A 53 4.089 -3.797 -5.581 1.00 0.67 O ATOM 774 CB ARG A 53 1.611 -3.546 -7.339 1.00 0.78 C ATOM 775 CG ARG A 53 0.533 -2.819 -8.108 1.00 0.81 C ATOM 776 CD ARG A 53 -0.673 -3.690 -8.419 1.00 0.82 C ATOM 777 NE ARG A 53 -0.399 -5.098 -8.753 1.00 0.83 N ATOM 778 CZ ARG A 53 -1.375 -6.011 -8.635 1.00 1.63 C ATOM 779 NH1 ARG A 53 -2.635 -5.582 -8.695 1.00 2.99 N ATOM 780 NH2 ARG A 53 -1.096 -7.302 -8.415 1.00 2.01 N ATOM 0 H ARG A 53 2.724 -2.185 -9.244 1.00 0.48 H new ATOM 0 HA ARG A 53 2.567 -1.889 -6.446 1.00 0.63 H new ATOM 0 HB2 ARG A 53 1.889 -4.462 -7.860 1.00 0.78 H new ATOM 0 HB3 ARG A 53 1.238 -3.838 -6.357 1.00 0.78 H new ATOM 0 HG2 ARG A 53 0.208 -1.952 -7.533 1.00 0.81 H new ATOM 0 HG3 ARG A 53 0.952 -2.444 -9.042 1.00 0.81 H new ATOM 0 HD2 ARG A 53 -1.341 -3.668 -7.558 1.00 0.82 H new ATOM 0 HD3 ARG A 53 -1.212 -3.240 -9.253 1.00 0.82 H new ATOM 0 HE ARG A 53 0.528 -5.378 -9.073 1.00 0.83 H new ATOM 0 HH11 ARG A 53 -2.830 -4.590 -8.827 1.00 2.99 H new ATOM 0 HH12 ARG A 53 -3.404 -6.246 -8.609 1.00 2.99 H new ATOM 0 HH21 ARG A 53 -0.126 -7.608 -8.334 1.00 2.01 H new ATOM 0 HH22 ARG A 53 -1.853 -7.980 -8.328 1.00 2.01 H new ATOM 794 N ALA A 54 4.850 -3.901 -7.676 1.00 0.53 N ATOM 795 CA ALA A 54 6.099 -4.508 -7.263 1.00 0.56 C ATOM 796 C ALA A 54 6.848 -3.544 -6.346 1.00 0.47 C ATOM 797 O ALA A 54 7.466 -3.962 -5.369 1.00 0.39 O ATOM 798 CB ALA A 54 6.935 -4.855 -8.492 1.00 0.69 C ATOM 0 H ALA A 54 4.716 -3.819 -8.684 1.00 0.53 H new ATOM 0 HA ALA A 54 5.902 -5.429 -6.715 1.00 0.56 H new ATOM 0 HB1 ALA A 54 7.873 -5.311 -8.177 1.00 0.69 H new ATOM 0 HB2 ALA A 54 6.385 -5.555 -9.121 1.00 0.69 H new ATOM 0 HB3 ALA A 54 7.145 -3.947 -9.057 1.00 0.69 H new ATOM 804 N GLN A 55 6.767 -2.245 -6.646 1.00 0.48 N ATOM 805 CA GLN A 55 7.504 -1.243 -5.904 1.00 0.47 C ATOM 806 C GLN A 55 6.822 -1.011 -4.564 1.00 0.37 C ATOM 807 O GLN A 55 7.471 -1.027 -3.520 1.00 0.37 O ATOM 808 CB GLN A 55 7.651 0.030 -6.753 1.00 0.54 C ATOM 809 CG GLN A 55 9.109 0.490 -6.847 1.00 0.62 C ATOM 810 CD GLN A 55 9.242 1.693 -7.775 1.00 1.26 C ATOM 811 OE1 GLN A 55 9.378 2.825 -7.326 1.00 2.75 O ATOM 812 NE2 GLN A 55 9.193 1.461 -9.085 1.00 0.93 N ATOM 0 H GLN A 55 6.194 -1.871 -7.402 1.00 0.48 H new ATOM 0 HA GLN A 55 8.517 -1.583 -5.688 1.00 0.47 H new ATOM 0 HB2 GLN A 55 7.264 -0.155 -7.755 1.00 0.54 H new ATOM 0 HB3 GLN A 55 7.046 0.827 -6.320 1.00 0.54 H new ATOM 0 HG2 GLN A 55 9.477 0.749 -5.854 1.00 0.62 H new ATOM 0 HG3 GLN A 55 9.729 -0.328 -7.214 1.00 0.62 H new ATOM 0 HE21 GLN A 55 9.079 0.508 -9.430 1.00 0.93 H new ATOM 0 HE22 GLN A 55 9.269 2.236 -9.743 1.00 0.93 H new ATOM 821 N VAL A 56 5.502 -0.844 -4.595 1.00 0.33 N ATOM 822 CA VAL A 56 4.724 -0.630 -3.390 1.00 0.21 C ATOM 823 C VAL A 56 4.850 -1.861 -2.491 1.00 0.18 C ATOM 824 O VAL A 56 5.139 -1.735 -1.307 1.00 0.22 O ATOM 825 CB VAL A 56 3.262 -0.357 -3.731 1.00 0.25 C ATOM 826 CG1 VAL A 56 2.374 -0.457 -2.486 1.00 0.37 C ATOM 827 CG2 VAL A 56 3.116 1.051 -4.293 1.00 0.38 C ATOM 0 H VAL A 56 4.950 -0.854 -5.453 1.00 0.33 H new ATOM 0 HA VAL A 56 5.107 0.244 -2.863 1.00 0.21 H new ATOM 0 HB VAL A 56 2.952 -1.103 -4.462 1.00 0.25 H new ATOM 0 HG11 VAL A 56 1.338 -0.257 -2.761 1.00 0.37 H new ATOM 0 HG12 VAL A 56 2.451 -1.459 -2.064 1.00 0.37 H new ATOM 0 HG13 VAL A 56 2.700 0.274 -1.747 1.00 0.37 H new ATOM 0 HG21 VAL A 56 2.070 1.240 -4.534 1.00 0.38 H new ATOM 0 HG22 VAL A 56 3.454 1.775 -3.552 1.00 0.38 H new ATOM 0 HG23 VAL A 56 3.720 1.147 -5.195 1.00 0.38 H new ATOM 837 N GLU A 57 4.624 -3.057 -3.044 1.00 0.20 N ATOM 838 CA GLU A 57 4.698 -4.294 -2.288 1.00 0.20 C ATOM 839 C GLU A 57 6.100 -4.460 -1.735 1.00 0.24 C ATOM 840 O GLU A 57 6.222 -4.613 -0.530 1.00 0.30 O ATOM 841 CB GLU A 57 4.087 -5.523 -3.003 1.00 0.51 C ATOM 842 CG GLU A 57 4.425 -6.822 -2.248 1.00 0.89 C ATOM 843 CD GLU A 57 3.589 -8.076 -2.549 1.00 2.05 C ATOM 844 OE1 GLU A 57 2.419 -7.959 -2.984 1.00 3.33 O ATOM 845 OE2 GLU A 57 4.139 -9.163 -2.248 1.00 2.73 O ATOM 0 H GLU A 57 4.386 -3.186 -4.027 1.00 0.20 H new ATOM 0 HA GLU A 57 4.032 -4.222 -1.428 1.00 0.20 H new ATOM 0 HB2 GLU A 57 3.005 -5.408 -3.071 1.00 0.51 H new ATOM 0 HB3 GLU A 57 4.467 -5.581 -4.023 1.00 0.51 H new ATOM 0 HG2 GLU A 57 5.469 -7.062 -2.449 1.00 0.89 H new ATOM 0 HG3 GLU A 57 4.345 -6.617 -1.180 1.00 0.89 H new ATOM 852 N SER A 58 7.146 -4.335 -2.552 1.00 0.25 N ATOM 853 CA SER A 58 8.520 -4.312 -2.043 1.00 0.27 C ATOM 854 C SER A 58 8.653 -3.355 -0.847 1.00 0.28 C ATOM 855 O SER A 58 9.156 -3.732 0.213 1.00 0.36 O ATOM 856 CB SER A 58 9.499 -3.951 -3.171 1.00 0.31 C ATOM 857 OG SER A 58 10.842 -3.990 -2.728 1.00 0.57 O ATOM 0 H SER A 58 7.070 -4.248 -3.565 1.00 0.25 H new ATOM 0 HA SER A 58 8.774 -5.309 -1.683 1.00 0.27 H new ATOM 0 HB2 SER A 58 9.369 -4.644 -4.002 1.00 0.31 H new ATOM 0 HB3 SER A 58 9.269 -2.955 -3.548 1.00 0.31 H new ATOM 0 HG SER A 58 11.438 -3.757 -3.470 1.00 0.57 H new ATOM 863 N ALA A 59 8.203 -2.109 -1.011 1.00 0.22 N ATOM 864 CA ALA A 59 8.289 -1.081 0.016 1.00 0.21 C ATOM 865 C ALA A 59 7.575 -1.500 1.300 1.00 0.21 C ATOM 866 O ALA A 59 8.129 -1.367 2.386 1.00 0.25 O ATOM 867 CB ALA A 59 7.690 0.220 -0.510 1.00 0.23 C ATOM 0 H ALA A 59 7.764 -1.787 -1.873 1.00 0.22 H new ATOM 0 HA ALA A 59 9.342 -0.935 0.256 1.00 0.21 H new ATOM 0 HB1 ALA A 59 7.755 0.988 0.260 1.00 0.23 H new ATOM 0 HB2 ALA A 59 8.241 0.544 -1.393 1.00 0.23 H new ATOM 0 HB3 ALA A 59 6.645 0.059 -0.774 1.00 0.23 H new ATOM 873 N LEU A 60 6.338 -1.984 1.185 1.00 0.20 N ATOM 874 CA LEU A 60 5.512 -2.406 2.303 1.00 0.24 C ATOM 875 C LEU A 60 6.154 -3.605 2.997 1.00 0.27 C ATOM 876 O LEU A 60 6.257 -3.654 4.225 1.00 0.32 O ATOM 877 CB LEU A 60 4.121 -2.772 1.770 1.00 0.24 C ATOM 878 CG LEU A 60 3.296 -1.567 1.327 1.00 0.47 C ATOM 879 CD1 LEU A 60 2.105 -2.046 0.495 1.00 1.07 C ATOM 880 CD2 LEU A 60 2.780 -0.744 2.507 1.00 1.00 C ATOM 0 H LEU A 60 5.875 -2.094 0.283 1.00 0.20 H new ATOM 0 HA LEU A 60 5.422 -1.600 3.031 1.00 0.24 H new ATOM 0 HB2 LEU A 60 4.233 -3.454 0.927 1.00 0.24 H new ATOM 0 HB3 LEU A 60 3.575 -3.310 2.545 1.00 0.24 H new ATOM 0 HG LEU A 60 3.951 -0.925 0.737 1.00 0.47 H new ATOM 0 HD11 LEU A 60 1.514 -1.187 0.177 1.00 1.07 H new ATOM 0 HD12 LEU A 60 2.466 -2.582 -0.382 1.00 1.07 H new ATOM 0 HD13 LEU A 60 1.485 -2.711 1.096 1.00 1.07 H new ATOM 0 HD21 LEU A 60 2.200 0.101 2.135 1.00 1.00 H new ATOM 0 HD22 LEU A 60 2.148 -1.369 3.138 1.00 1.00 H new ATOM 0 HD23 LEU A 60 3.624 -0.376 3.091 1.00 1.00 H new ATOM 892 N GLN A 61 6.598 -4.571 2.193 1.00 0.27 N ATOM 893 CA GLN A 61 7.314 -5.742 2.684 1.00 0.37 C ATOM 894 C GLN A 61 8.500 -5.287 3.533 1.00 0.39 C ATOM 895 O GLN A 61 8.647 -5.718 4.673 1.00 0.44 O ATOM 896 CB GLN A 61 7.733 -6.671 1.525 1.00 0.43 C ATOM 897 CG GLN A 61 7.237 -8.116 1.700 1.00 0.56 C ATOM 898 CD GLN A 61 6.908 -8.780 0.362 1.00 0.88 C ATOM 899 OE1 GLN A 61 7.754 -9.425 -0.249 1.00 2.14 O ATOM 900 NE2 GLN A 61 5.662 -8.627 -0.082 1.00 0.63 N ATOM 0 H GLN A 61 6.470 -4.561 1.181 1.00 0.27 H new ATOM 0 HA GLN A 61 6.653 -6.335 3.316 1.00 0.37 H new ATOM 0 HB2 GLN A 61 7.345 -6.271 0.588 1.00 0.43 H new ATOM 0 HB3 GLN A 61 8.820 -6.674 1.444 1.00 0.43 H new ATOM 0 HG2 GLN A 61 7.999 -8.700 2.216 1.00 0.56 H new ATOM 0 HG3 GLN A 61 6.350 -8.120 2.333 1.00 0.56 H new ATOM 0 HE21 GLN A 61 4.991 -8.082 0.459 1.00 0.63 H new ATOM 0 HE22 GLN A 61 5.379 -9.055 -0.963 1.00 0.63 H new ATOM 909 N LYS A 62 9.312 -4.374 2.993 1.00 0.37 N ATOM 910 CA LYS A 62 10.447 -3.824 3.716 1.00 0.39 C ATOM 911 C LYS A 62 9.985 -3.102 4.986 1.00 0.39 C ATOM 912 O LYS A 62 10.555 -3.306 6.055 1.00 0.50 O ATOM 913 CB LYS A 62 11.258 -2.920 2.771 1.00 0.46 C ATOM 914 CG LYS A 62 12.639 -2.503 3.303 1.00 1.31 C ATOM 915 CD LYS A 62 12.584 -1.312 4.276 1.00 2.44 C ATOM 916 CE LYS A 62 13.979 -0.796 4.663 1.00 3.38 C ATOM 917 NZ LYS A 62 14.673 -0.129 3.542 1.00 3.68 N ATOM 0 H LYS A 62 9.197 -4.002 2.050 1.00 0.37 H new ATOM 0 HA LYS A 62 11.103 -4.628 4.050 1.00 0.39 H new ATOM 0 HB2 LYS A 62 11.392 -3.438 1.821 1.00 0.46 H new ATOM 0 HB3 LYS A 62 10.677 -2.021 2.564 1.00 0.46 H new ATOM 0 HG2 LYS A 62 13.098 -3.354 3.807 1.00 1.31 H new ATOM 0 HG3 LYS A 62 13.282 -2.246 2.461 1.00 1.31 H new ATOM 0 HD2 LYS A 62 12.015 -0.502 3.820 1.00 2.44 H new ATOM 0 HD3 LYS A 62 12.048 -1.609 5.178 1.00 2.44 H new ATOM 0 HE2 LYS A 62 13.885 -0.097 5.494 1.00 3.38 H new ATOM 0 HE3 LYS A 62 14.585 -1.630 5.015 1.00 3.38 H new ATOM 0 HZ1 LYS A 62 15.571 0.273 3.879 1.00 3.68 H new ATOM 0 HZ2 LYS A 62 14.865 -0.822 2.791 1.00 3.68 H new ATOM 0 HZ3 LYS A 62 14.073 0.632 3.166 1.00 3.68 H new ATOM 931 N ALA A 63 8.981 -2.227 4.865 1.00 0.34 N ATOM 932 CA ALA A 63 8.453 -1.424 5.961 1.00 0.39 C ATOM 933 C ALA A 63 8.026 -2.306 7.133 1.00 0.47 C ATOM 934 O ALA A 63 8.265 -1.948 8.285 1.00 0.52 O ATOM 935 CB ALA A 63 7.288 -0.560 5.471 1.00 0.41 C ATOM 0 H ALA A 63 8.505 -2.057 3.979 1.00 0.34 H new ATOM 0 HA ALA A 63 9.245 -0.765 6.317 1.00 0.39 H new ATOM 0 HB1 ALA A 63 6.903 0.035 6.299 1.00 0.41 H new ATOM 0 HB2 ALA A 63 7.635 0.103 4.679 1.00 0.41 H new ATOM 0 HB3 ALA A 63 6.496 -1.202 5.086 1.00 0.41 H new ATOM 941 N GLY A 64 7.412 -3.452 6.829 1.00 0.58 N ATOM 942 CA GLY A 64 7.129 -4.498 7.801 1.00 0.71 C ATOM 943 C GLY A 64 5.687 -4.971 7.688 1.00 0.69 C ATOM 944 O GLY A 64 4.968 -4.999 8.685 1.00 0.95 O ATOM 0 H GLY A 64 7.095 -3.678 5.886 1.00 0.58 H new ATOM 0 HA2 GLY A 64 7.805 -5.339 7.643 1.00 0.71 H new ATOM 0 HA3 GLY A 64 7.315 -4.124 8.808 1.00 0.71 H new ATOM 948 N TYR A 65 5.267 -5.349 6.479 1.00 0.45 N ATOM 949 CA TYR A 65 3.937 -5.877 6.214 1.00 0.52 C ATOM 950 C TYR A 65 4.053 -7.136 5.357 1.00 0.41 C ATOM 951 O TYR A 65 5.120 -7.431 4.826 1.00 0.88 O ATOM 952 CB TYR A 65 3.100 -4.806 5.507 1.00 0.70 C ATOM 953 CG TYR A 65 3.042 -3.468 6.225 1.00 0.84 C ATOM 954 CD1 TYR A 65 2.550 -3.394 7.540 1.00 1.66 C ATOM 955 CD2 TYR A 65 3.558 -2.311 5.613 1.00 2.35 C ATOM 956 CE1 TYR A 65 2.629 -2.186 8.252 1.00 1.72 C ATOM 957 CE2 TYR A 65 3.575 -1.087 6.301 1.00 2.47 C ATOM 958 CZ TYR A 65 3.133 -1.031 7.631 1.00 1.22 C ATOM 959 OH TYR A 65 3.176 0.142 8.318 1.00 1.45 O ATOM 0 H TYR A 65 5.854 -5.294 5.647 1.00 0.45 H new ATOM 0 HA TYR A 65 3.443 -6.141 7.149 1.00 0.52 H new ATOM 0 HB2 TYR A 65 3.505 -4.649 4.507 1.00 0.70 H new ATOM 0 HB3 TYR A 65 2.084 -5.181 5.384 1.00 0.70 H new ATOM 0 HD1 TYR A 65 2.111 -4.266 8.002 1.00 1.66 H new ATOM 0 HD2 TYR A 65 3.944 -2.365 4.606 1.00 2.35 H new ATOM 0 HE1 TYR A 65 2.301 -2.145 9.280 1.00 1.72 H new ATOM 0 HE2 TYR A 65 3.927 -0.193 5.808 1.00 2.47 H new ATOM 0 HH TYR A 65 2.484 0.747 7.977 1.00 1.45 H new ATOM 969 N SER A 66 2.954 -7.878 5.213 1.00 0.71 N ATOM 970 CA SER A 66 2.845 -9.008 4.302 1.00 0.55 C ATOM 971 C SER A 66 1.556 -8.833 3.506 1.00 0.50 C ATOM 972 O SER A 66 0.510 -8.592 4.113 1.00 0.64 O ATOM 973 CB SER A 66 2.829 -10.313 5.099 1.00 0.60 C ATOM 974 OG SER A 66 4.056 -10.470 5.783 1.00 1.53 O ATOM 0 H SER A 66 2.099 -7.703 5.740 1.00 0.71 H new ATOM 0 HA SER A 66 3.695 -9.049 3.621 1.00 0.55 H new ATOM 0 HB2 SER A 66 2.004 -10.305 5.811 1.00 0.60 H new ATOM 0 HB3 SER A 66 2.665 -11.157 4.429 1.00 0.60 H new ATOM 0 HG SER A 66 4.041 -11.306 6.294 1.00 1.53 H new ATOM 980 N LEU A 67 1.652 -8.915 2.174 1.00 0.50 N ATOM 981 CA LEU A 67 0.571 -8.775 1.224 1.00 0.54 C ATOM 982 C LEU A 67 0.850 -9.712 0.051 1.00 0.57 C ATOM 983 O LEU A 67 1.883 -10.388 0.035 1.00 0.51 O ATOM 984 CB LEU A 67 0.452 -7.321 0.760 1.00 0.48 C ATOM 985 CG LEU A 67 1.793 -6.676 0.403 1.00 0.32 C ATOM 986 CD1 LEU A 67 1.520 -5.650 -0.687 1.00 1.74 C ATOM 987 CD2 LEU A 67 2.409 -5.886 1.554 1.00 1.69 C ATOM 0 H LEU A 67 2.546 -9.092 1.715 1.00 0.50 H new ATOM 0 HA LEU A 67 -0.380 -9.042 1.686 1.00 0.54 H new ATOM 0 HB2 LEU A 67 -0.204 -7.279 -0.110 1.00 0.48 H new ATOM 0 HB3 LEU A 67 -0.024 -6.736 1.547 1.00 0.48 H new ATOM 0 HG LEU A 67 2.473 -7.480 0.120 1.00 0.32 H new ATOM 0 HD11 LEU A 67 2.453 -5.165 -0.972 1.00 1.74 H new ATOM 0 HD12 LEU A 67 1.090 -6.148 -1.556 1.00 1.74 H new ATOM 0 HD13 LEU A 67 0.821 -4.901 -0.315 1.00 1.74 H new ATOM 0 HD21 LEU A 67 3.358 -5.455 1.233 1.00 1.69 H new ATOM 0 HD22 LEU A 67 1.730 -5.087 1.851 1.00 1.69 H new ATOM 0 HD23 LEU A 67 2.580 -6.551 2.401 1.00 1.69 H new ATOM 999 N ARG A 68 -0.101 -9.797 -0.886 1.00 0.76 N ATOM 1000 CA ARG A 68 -0.085 -10.741 -1.979 1.00 0.79 C ATOM 1001 C ARG A 68 -0.777 -10.113 -3.175 1.00 1.09 C ATOM 1002 O ARG A 68 -1.909 -10.476 -3.492 1.00 2.20 O ATOM 1003 CB ARG A 68 -0.780 -12.056 -1.599 1.00 0.89 C ATOM 1004 CG ARG A 68 -0.311 -12.758 -0.324 1.00 0.76 C ATOM 1005 CD ARG A 68 0.848 -13.754 -0.519 1.00 2.27 C ATOM 1006 NE ARG A 68 2.114 -13.071 -0.844 1.00 3.53 N ATOM 1007 CZ ARG A 68 2.522 -12.703 -2.071 1.00 4.94 C ATOM 1008 NH1 ARG A 68 1.945 -13.215 -3.161 1.00 5.09 N ATOM 1009 NH2 ARG A 68 3.443 -11.744 -2.202 1.00 6.62 N ATOM 0 H ARG A 68 -0.920 -9.189 -0.894 1.00 0.76 H new ATOM 0 HA ARG A 68 0.951 -10.978 -2.223 1.00 0.79 H new ATOM 0 HB2 ARG A 68 -1.847 -11.857 -1.500 1.00 0.89 H new ATOM 0 HB3 ARG A 68 -0.661 -12.752 -2.430 1.00 0.89 H new ATOM 0 HG2 ARG A 68 -0.003 -12.001 0.397 1.00 0.76 H new ATOM 0 HG3 ARG A 68 -1.157 -13.289 0.113 1.00 0.76 H new ATOM 0 HD2 ARG A 68 0.977 -14.343 0.389 1.00 2.27 H new ATOM 0 HD3 ARG A 68 0.596 -14.451 -1.318 1.00 2.27 H new ATOM 0 HE ARG A 68 2.738 -12.858 -0.066 1.00 3.53 H new ATOM 0 HH11 ARG A 68 1.188 -13.892 -3.067 1.00 5.09 H new ATOM 0 HH12 ARG A 68 2.262 -12.929 -4.088 1.00 5.09 H new ATOM 0 HH21 ARG A 68 3.833 -11.295 -1.373 1.00 6.62 H new ATOM 0 HH22 ARG A 68 3.756 -11.461 -3.131 1.00 6.62 H new ATOM 1023 N ASP A 69 -0.071 -9.167 -3.794 1.00 0.56 N ATOM 1024 CA ASP A 69 -0.278 -8.718 -5.166 1.00 0.90 C ATOM 1025 C ASP A 69 -1.725 -8.782 -5.680 1.00 0.83 C ATOM 1026 O ASP A 69 -1.993 -9.322 -6.754 1.00 1.47 O ATOM 1027 CB ASP A 69 0.686 -9.467 -6.105 1.00 1.32 C ATOM 1028 CG ASP A 69 0.747 -10.977 -5.868 1.00 2.63 C ATOM 1029 OD1 ASP A 69 1.539 -11.395 -4.990 1.00 3.73 O ATOM 1030 OD2 ASP A 69 0.012 -11.706 -6.562 1.00 3.48 O ATOM 0 H ASP A 69 0.692 -8.673 -3.331 1.00 0.56 H new ATOM 0 HA ASP A 69 -0.056 -7.651 -5.162 1.00 0.90 H new ATOM 0 HB2 ASP A 69 0.385 -9.285 -7.137 1.00 1.32 H new ATOM 0 HB3 ASP A 69 1.687 -9.051 -5.986 1.00 1.32 H new ATOM 1035 N GLU A 70 -2.671 -8.166 -4.973 1.00 0.61 N ATOM 1036 CA GLU A 70 -4.065 -8.523 -5.172 1.00 0.64 C ATOM 1037 C GLU A 70 -4.575 -8.006 -6.515 1.00 0.55 C ATOM 1038 O GLU A 70 -3.925 -7.206 -7.177 1.00 0.55 O ATOM 1039 CB GLU A 70 -4.897 -8.016 -3.993 1.00 0.83 C ATOM 1040 CG GLU A 70 -6.294 -8.630 -3.940 1.00 0.59 C ATOM 1041 CD GLU A 70 -6.955 -8.324 -2.615 1.00 1.86 C ATOM 1042 OE1 GLU A 70 -7.122 -7.119 -2.327 1.00 3.06 O ATOM 1043 OE2 GLU A 70 -7.227 -9.329 -1.923 1.00 2.99 O ATOM 0 H GLU A 70 -2.501 -7.439 -4.278 1.00 0.61 H new ATOM 0 HA GLU A 70 -4.162 -9.608 -5.205 1.00 0.64 H new ATOM 0 HB2 GLU A 70 -4.373 -8.239 -3.063 1.00 0.83 H new ATOM 0 HB3 GLU A 70 -4.985 -6.931 -4.057 1.00 0.83 H new ATOM 0 HG2 GLU A 70 -6.902 -8.238 -4.756 1.00 0.59 H new ATOM 0 HG3 GLU A 70 -6.229 -9.709 -4.081 1.00 0.59 H new ATOM 1050 N GLN A 71 -5.750 -8.476 -6.918 1.00 0.68 N ATOM 1051 CA GLN A 71 -6.527 -7.914 -8.017 1.00 0.72 C ATOM 1052 C GLN A 71 -6.740 -6.396 -7.887 1.00 0.83 C ATOM 1053 O GLN A 71 -6.350 -5.771 -6.896 1.00 0.87 O ATOM 1054 CB GLN A 71 -7.837 -8.695 -8.199 1.00 0.92 C ATOM 1055 CG GLN A 71 -8.823 -8.732 -7.020 1.00 2.11 C ATOM 1056 CD GLN A 71 -9.514 -7.395 -6.747 1.00 3.18 C ATOM 1057 OE1 GLN A 71 -9.018 -6.606 -5.801 1.00 4.11 O flip ATOM 1058 NE2 GLN A 71 -10.508 -7.056 -7.378 1.00 3.88 N flip ATOM 0 H GLN A 71 -6.200 -9.279 -6.478 1.00 0.68 H new ATOM 0 HA GLN A 71 -5.945 -8.032 -8.931 1.00 0.72 H new ATOM 0 HB2 GLN A 71 -8.360 -8.276 -9.059 1.00 0.92 H new ATOM 0 HB3 GLN A 71 -7.580 -9.724 -8.453 1.00 0.92 H new ATOM 0 HG2 GLN A 71 -9.582 -9.488 -7.218 1.00 2.11 H new ATOM 0 HG3 GLN A 71 -8.289 -9.044 -6.122 1.00 2.11 H new ATOM 0 HE21 GLN A 71 -10.884 -7.666 -8.103 1.00 3.88 H new ATOM 0 HE22 GLN A 71 -10.959 -6.163 -7.178 1.00 3.88 H new