USER MOD reduce.3.24.130724 H: found=0, std=0, add=561, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 560 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 66 ASN : amide:sc= -0.292 K(o=0.28,f=-14!) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0.571 USER MOD Set 2.1: A 30 SER OG : rot 112:sc= 0.363 USER MOD Set 2.2: A 33 GLN :FLIP amide:sc= -0.218 F(o=-1.5,f=0.15) USER MOD Single : A 4 SER OG : rot 180:sc=-0.00145 USER MOD Single : A 7 GLN : amide:sc= -0.424 K(o=-0.42,f=-3.7!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.145 F(o=-0.67,f=-0.14) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.0692 K(o=0.069,f=-10!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0544 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0433 USER MOD Single : A 41 THR OG1 : rot -73:sc= 0.583 USER MOD Single : A 45 HIS :FLIP no HE2:sc= -0.0475 F(o=-0.7,f=-0.047) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -1 K(o=-1,f=-2.1) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 74 SER OG : rot 180:sc= 0.117 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N PRO A 3 0.140 4.259 -3.581 1.00 22.24 N ATOM 25 CA PRO A 3 -0.038 5.705 -3.421 1.00 51.53 C ATOM 26 C PRO A 3 -1.415 6.063 -2.874 1.00 21.02 C ATOM 27 O PRO A 3 -2.421 5.460 -3.252 1.00 25.42 O ATOM 28 CB PRO A 3 0.126 6.243 -4.845 1.00 52.33 C ATOM 29 CG PRO A 3 -0.242 5.099 -5.726 1.00 61.01 C ATOM 30 CD PRO A 3 0.190 3.858 -4.996 1.00 71.24 C ATOM 0 HA PRO A 3 0.670 6.125 -2.707 1.00 51.53 H new ATOM 0 HB2 PRO A 3 -0.521 7.102 -5.021 1.00 52.33 H new ATOM 0 HB3 PRO A 3 1.149 6.571 -5.029 1.00 52.33 H new ATOM 0 HG2 PRO A 3 -1.315 5.085 -5.919 1.00 61.01 H new ATOM 0 HG3 PRO A 3 0.255 5.176 -6.693 1.00 61.01 H new ATOM 0 HD2 PRO A 3 -0.476 3.020 -5.200 1.00 71.24 H new ATOM 0 HD3 PRO A 3 1.192 3.547 -5.290 1.00 71.24 H new ATOM 38 N SER A 4 -1.456 7.047 -1.980 1.00 53.30 N ATOM 39 CA SER A 4 -2.710 7.482 -1.378 1.00 1.23 C ATOM 40 C SER A 4 -2.703 8.988 -1.135 1.00 70.21 C ATOM 41 O SER A 4 -1.698 9.659 -1.365 1.00 72.45 O ATOM 42 CB SER A 4 -2.951 6.743 -0.060 1.00 45.22 C ATOM 43 OG SER A 4 -2.873 5.340 -0.242 1.00 21.10 O ATOM 0 H SER A 4 -0.634 7.558 -1.657 1.00 53.30 H new ATOM 0 HA SER A 4 -3.517 7.247 -2.071 1.00 1.23 H new ATOM 0 HB2 SER A 4 -2.214 7.059 0.678 1.00 45.22 H new ATOM 0 HB3 SER A 4 -3.932 7.008 0.335 1.00 45.22 H new ATOM 0 HG SER A 4 -3.029 4.890 0.614 1.00 21.10 H new ATOM 49 N ALA A 5 -3.832 9.511 -0.669 1.00 44.51 N ATOM 50 CA ALA A 5 -3.955 10.937 -0.392 1.00 71.53 C ATOM 51 C ALA A 5 -2.959 11.378 0.675 1.00 64.50 C ATOM 52 O ALA A 5 -2.573 12.547 0.732 1.00 75.23 O ATOM 53 CB ALA A 5 -5.377 11.270 0.040 1.00 50.33 C ATOM 0 H ALA A 5 -4.674 8.969 -0.475 1.00 44.51 H new ATOM 0 HA ALA A 5 -3.728 11.481 -1.309 1.00 71.53 H new ATOM 0 HB1 ALA A 5 -5.455 12.338 0.244 1.00 50.33 H new ATOM 0 HB2 ALA A 5 -6.071 11.001 -0.756 1.00 50.33 H new ATOM 0 HB3 ALA A 5 -5.624 10.710 0.942 1.00 50.33 H new ATOM 59 N ASP A 6 -2.548 10.438 1.519 1.00 73.12 N ATOM 60 CA ASP A 6 -1.596 10.729 2.584 1.00 73.34 C ATOM 61 C ASP A 6 -0.220 11.050 2.010 1.00 50.31 C ATOM 62 O ASP A 6 0.573 11.756 2.632 1.00 61.44 O ATOM 63 CB ASP A 6 -1.497 9.546 3.547 1.00 32.21 C ATOM 64 CG ASP A 6 -0.656 9.862 4.768 1.00 10.24 C ATOM 65 OD1 ASP A 6 -0.435 11.060 5.042 1.00 72.44 O ATOM 66 OD2 ASP A 6 -0.219 8.911 5.449 1.00 60.32 O1- ATOM 0 H ASP A 6 -2.860 9.467 1.486 1.00 73.12 H new ATOM 0 HA ASP A 6 -1.955 11.602 3.129 1.00 73.34 H new ATOM 0 HB2 ASP A 6 -2.498 9.255 3.865 1.00 32.21 H new ATOM 0 HB3 ASP A 6 -1.067 8.691 3.025 1.00 32.21 H new ATOM 71 N GLN A 7 0.057 10.525 0.820 1.00 61.34 N ATOM 72 CA GLN A 7 1.339 10.753 0.163 1.00 33.32 C ATOM 73 C GLN A 7 1.420 12.171 -0.392 1.00 30.12 C ATOM 74 O GLN A 7 2.504 12.745 -0.499 1.00 65.14 O ATOM 75 CB GLN A 7 1.548 9.739 -0.963 1.00 3.44 C ATOM 76 CG GLN A 7 2.025 8.380 -0.474 1.00 3.33 C ATOM 77 CD GLN A 7 3.488 8.383 -0.076 1.00 3.22 C ATOM 78 OE1 GLN A 7 4.053 9.430 0.245 1.00 64.11 O ATOM 79 NE2 GLN A 7 4.110 7.210 -0.095 1.00 43.14 N ATOM 0 H GLN A 7 -0.589 9.939 0.291 1.00 61.34 H new ATOM 0 HA GLN A 7 2.127 10.627 0.906 1.00 33.32 H new ATOM 0 HB2 GLN A 7 0.611 9.613 -1.506 1.00 3.44 H new ATOM 0 HB3 GLN A 7 2.275 10.138 -1.670 1.00 3.44 H new ATOM 0 HG2 GLN A 7 1.421 8.073 0.380 1.00 3.33 H new ATOM 0 HG3 GLN A 7 1.867 7.640 -1.259 1.00 3.33 H new ATOM 0 HE21 GLN A 7 3.603 6.368 -0.367 1.00 43.14 H new ATOM 0 HE22 GLN A 7 5.095 7.151 0.163 1.00 43.14 H new ATOM 88 N VAL A 8 0.268 12.730 -0.745 1.00 11.23 N ATOM 89 CA VAL A 8 0.208 14.082 -1.288 1.00 70.32 C ATOM 90 C VAL A 8 -0.090 15.102 -0.196 1.00 51.41 C ATOM 91 O VAL A 8 -0.607 16.185 -0.469 1.00 2.43 O ATOM 92 CB VAL A 8 -0.863 14.197 -2.390 1.00 23.21 C ATOM 93 CG1 VAL A 8 -0.513 13.304 -3.571 1.00 70.42 C ATOM 94 CG2 VAL A 8 -2.235 13.847 -1.835 1.00 21.21 C ATOM 0 H VAL A 8 -0.638 12.268 -0.665 1.00 11.23 H new ATOM 0 HA VAL A 8 1.187 14.293 -1.719 1.00 70.32 H new ATOM 0 HB VAL A 8 -0.890 15.228 -2.741 1.00 23.21 H new ATOM 0 HG11 VAL A 8 -1.281 13.399 -4.339 1.00 70.42 H new ATOM 0 HG12 VAL A 8 0.450 13.605 -3.982 1.00 70.42 H new ATOM 0 HG13 VAL A 8 -0.458 12.267 -3.239 1.00 70.42 H new ATOM 0 HG21 VAL A 8 -2.980 13.933 -2.626 1.00 21.21 H new ATOM 0 HG22 VAL A 8 -2.224 12.825 -1.456 1.00 21.21 H new ATOM 0 HG23 VAL A 8 -2.485 14.532 -1.025 1.00 21.21 H new ATOM 104 N ARG A 9 0.240 14.748 1.041 1.00 23.24 N ATOM 105 CA ARG A 9 0.009 15.632 2.177 1.00 13.23 C ATOM 106 C ARG A 9 1.091 16.705 2.262 1.00 52.15 C ATOM 107 O ARG A 9 2.041 16.705 1.478 1.00 24.40 O ATOM 108 CB ARG A 9 -0.033 14.829 3.478 1.00 64.10 C ATOM 109 CG ARG A 9 -1.378 14.174 3.748 1.00 33.12 C ATOM 110 CD ARG A 9 -2.415 15.195 4.188 1.00 30.54 C ATOM 111 NE ARG A 9 -2.365 15.440 5.628 1.00 63.31 N ATOM 112 CZ ARG A 9 -3.212 16.239 6.267 1.00 44.51 C ATOM 113 NH1 ARG A 9 -4.172 16.863 5.599 1.00 13.12 N1+ ATOM 114 NH2 ARG A 9 -3.102 16.410 7.578 1.00 52.12 N ATOM 0 H ARG A 9 0.669 13.854 1.283 1.00 23.24 H new ATOM 0 HA ARG A 9 -0.953 16.123 2.031 1.00 13.23 H new ATOM 0 HB2 ARG A 9 0.736 14.058 3.444 1.00 64.10 H new ATOM 0 HB3 ARG A 9 0.214 15.489 4.310 1.00 64.10 H new ATOM 0 HG2 ARG A 9 -1.724 13.667 2.848 1.00 33.12 H new ATOM 0 HG3 ARG A 9 -1.265 13.412 4.520 1.00 33.12 H new ATOM 0 HD2 ARG A 9 -2.251 16.131 3.655 1.00 30.54 H new ATOM 0 HD3 ARG A 9 -3.410 14.843 3.914 1.00 30.54 H new ATOM 0 HE ARG A 9 -1.640 14.972 6.172 1.00 63.31 H new ATOM 0 HH11 ARG A 9 -4.262 16.730 4.592 1.00 13.12 H new ATOM 0 HH12 ARG A 9 -4.821 17.476 6.092 1.00 13.12 H new ATOM 0 HH21 ARG A 9 -2.367 15.928 8.095 1.00 52.12 H new ATOM 0 HH22 ARG A 9 -3.752 17.024 8.069 1.00 52.12 H new ATOM 128 N TYR A 10 0.942 17.614 3.218 1.00 14.33 N ATOM 129 CA TYR A 10 1.906 18.692 3.405 1.00 71.55 C ATOM 130 C TYR A 10 2.202 18.909 4.886 1.00 52.43 C ATOM 131 O TYR A 10 1.590 18.283 5.750 1.00 74.35 O ATOM 132 CB TYR A 10 1.380 19.987 2.784 1.00 34.44 C ATOM 133 CG TYR A 10 0.190 20.570 3.515 1.00 40.24 C ATOM 134 CD1 TYR A 10 0.364 21.454 4.572 1.00 21.35 C ATOM 135 CD2 TYR A 10 -1.107 20.237 3.146 1.00 40.41 C ATOM 136 CE1 TYR A 10 -0.720 21.986 5.244 1.00 1.11 C ATOM 137 CE2 TYR A 10 -2.197 20.766 3.809 1.00 61.22 C ATOM 138 CZ TYR A 10 -1.999 21.640 4.858 1.00 2.14 C ATOM 139 OH TYR A 10 -3.081 22.171 5.521 1.00 11.10 O ATOM 0 H TYR A 10 0.163 17.626 3.876 1.00 14.33 H new ATOM 0 HA TYR A 10 2.832 18.407 2.907 1.00 71.55 H new ATOM 0 HB2 TYR A 10 2.183 20.724 2.768 1.00 34.44 H new ATOM 0 HB3 TYR A 10 1.101 19.796 1.748 1.00 34.44 H new ATOM 0 HD1 TYR A 10 1.363 21.730 4.874 1.00 21.35 H new ATOM 0 HD2 TYR A 10 -1.266 19.552 2.326 1.00 40.41 H new ATOM 0 HE1 TYR A 10 -0.567 22.669 6.067 1.00 1.11 H new ATOM 0 HE2 TYR A 10 -3.199 20.497 3.508 1.00 61.22 H new ATOM 0 HH TYR A 10 -3.909 21.827 5.125 1.00 11.10 H new ATOM 149 N ASN A 11 3.146 19.800 5.169 1.00 42.23 N ATOM 150 CA ASN A 11 3.524 20.100 6.546 1.00 42.31 C ATOM 151 C ASN A 11 3.794 21.592 6.722 1.00 20.03 C ATOM 152 O ASN A 11 4.310 22.251 5.821 1.00 44.41 O ATOM 153 CB ASN A 11 4.764 19.297 6.942 1.00 13.35 C ATOM 154 CG ASN A 11 6.050 19.941 6.460 1.00 32.15 C ATOM 155 OD1 ASN A 11 6.940 20.256 7.394 1.00 50.24 O flip ATOM 156 ND2 ASN A 11 6.240 20.152 5.262 1.00 62.24 N flip ATOM 0 H ASN A 11 3.663 20.327 4.465 1.00 42.23 H new ATOM 0 HA ASN A 11 2.694 19.819 7.195 1.00 42.31 H new ATOM 0 HB2 ASN A 11 4.796 19.196 8.027 1.00 13.35 H new ATOM 0 HB3 ASN A 11 4.688 18.291 6.530 1.00 13.35 H new ATOM 0 HD21 ASN A 11 5.528 19.893 4.579 1.00 62.24 H new ATOM 0 HD22 ASN A 11 7.110 20.586 4.952 1.00 62.24 H new ATOM 163 N TYR A 12 3.440 22.116 7.890 1.00 45.02 N ATOM 164 CA TYR A 12 3.641 23.530 8.187 1.00 72.31 C ATOM 165 C TYR A 12 5.118 23.833 8.420 1.00 31.24 C ATOM 166 O TYR A 12 5.788 23.157 9.202 1.00 51.10 O ATOM 167 CB TYR A 12 2.825 23.937 9.414 1.00 11.32 C ATOM 168 CG TYR A 12 1.465 24.501 9.077 1.00 4.11 C ATOM 169 CD1 TYR A 12 0.520 23.735 8.404 1.00 12.20 C ATOM 170 CD2 TYR A 12 1.122 25.800 9.433 1.00 5.04 C ATOM 171 CE1 TYR A 12 -0.725 24.248 8.093 1.00 33.51 C ATOM 172 CE2 TYR A 12 -0.121 26.320 9.128 1.00 33.01 C ATOM 173 CZ TYR A 12 -1.040 25.541 8.458 1.00 53.13 C ATOM 174 OH TYR A 12 -2.280 26.055 8.150 1.00 31.24 O ATOM 0 H TYR A 12 3.012 21.583 8.647 1.00 45.02 H new ATOM 0 HA TYR A 12 3.302 24.107 7.327 1.00 72.31 H new ATOM 0 HB2 TYR A 12 2.699 23.068 10.060 1.00 11.32 H new ATOM 0 HB3 TYR A 12 3.386 24.679 9.983 1.00 11.32 H new ATOM 0 HD1 TYR A 12 0.763 22.722 8.119 1.00 12.20 H new ATOM 0 HD2 TYR A 12 1.840 26.414 9.957 1.00 5.04 H new ATOM 0 HE1 TYR A 12 -1.447 23.641 7.567 1.00 33.51 H new ATOM 0 HE2 TYR A 12 -0.371 27.331 9.413 1.00 33.01 H new ATOM 0 HH TYR A 12 -2.343 26.977 8.477 1.00 31.24 H new ATOM 184 N THR A 13 5.621 24.854 7.734 1.00 52.44 N ATOM 185 CA THR A 13 7.019 25.249 7.864 1.00 21.44 C ATOM 186 C THR A 13 7.164 26.766 7.871 1.00 1.51 C ATOM 187 O THR A 13 6.215 27.490 7.573 1.00 61.40 O ATOM 188 CB THR A 13 7.876 24.667 6.725 1.00 0.51 C ATOM 189 OG1 THR A 13 7.595 25.355 5.501 1.00 12.51 O ATOM 190 CG2 THR A 13 7.606 23.179 6.550 1.00 33.31 C ATOM 0 H THR A 13 5.081 25.423 7.082 1.00 52.44 H new ATOM 0 HA THR A 13 7.373 24.849 8.814 1.00 21.44 H new ATOM 0 HB THR A 13 8.926 24.801 6.985 1.00 0.51 H new ATOM 0 HG1 THR A 13 8.145 24.981 4.782 1.00 12.51 H new ATOM 0 HG21 THR A 13 8.223 22.790 5.740 1.00 33.31 H new ATOM 0 HG22 THR A 13 7.848 22.654 7.474 1.00 33.31 H new ATOM 0 HG23 THR A 13 6.554 23.026 6.311 1.00 33.31 H new ATOM 198 N GLU A 14 8.359 27.240 8.211 1.00 33.12 N ATOM 199 CA GLU A 14 8.626 28.673 8.255 1.00 45.32 C ATOM 200 C GLU A 14 9.268 29.146 6.953 1.00 72.14 C ATOM 201 O GLU A 14 10.181 28.508 6.429 1.00 2.41 O ATOM 202 CB GLU A 14 9.539 29.008 9.437 1.00 43.44 C ATOM 203 CG GLU A 14 8.913 29.967 10.435 1.00 35.42 C ATOM 204 CD GLU A 14 9.903 30.455 11.475 1.00 64.44 C ATOM 205 OE1 GLU A 14 10.515 29.605 12.155 1.00 12.22 O ATOM 206 OE2 GLU A 14 10.066 31.685 11.607 1.00 31.43 O1- ATOM 0 H GLU A 14 9.156 26.654 8.459 1.00 33.12 H new ATOM 0 HA GLU A 14 7.675 29.191 8.381 1.00 45.32 H new ATOM 0 HB2 GLU A 14 9.807 28.085 9.951 1.00 43.44 H new ATOM 0 HB3 GLU A 14 10.464 29.443 9.059 1.00 43.44 H new ATOM 0 HG2 GLU A 14 8.501 30.823 9.901 1.00 35.42 H new ATOM 0 HG3 GLU A 14 8.080 29.473 10.935 1.00 35.42 H new ATOM 213 N LEU A 15 8.783 30.270 6.437 1.00 31.01 N ATOM 214 CA LEU A 15 9.307 30.831 5.196 1.00 75.52 C ATOM 215 C LEU A 15 10.211 32.026 5.477 1.00 52.53 C ATOM 216 O LEU A 15 10.138 32.654 6.534 1.00 52.44 O ATOM 217 CB LEU A 15 8.158 31.251 4.278 1.00 45.14 C ATOM 218 CG LEU A 15 7.531 30.140 3.434 1.00 61.13 C ATOM 219 CD1 LEU A 15 6.144 30.545 2.963 1.00 24.13 C ATOM 220 CD2 LEU A 15 8.423 29.805 2.246 1.00 34.00 C ATOM 0 H LEU A 15 8.028 30.811 6.858 1.00 31.01 H new ATOM 0 HA LEU A 15 9.898 30.061 4.700 1.00 75.52 H new ATOM 0 HB2 LEU A 15 7.376 31.700 4.890 1.00 45.14 H new ATOM 0 HB3 LEU A 15 8.522 32.028 3.606 1.00 45.14 H new ATOM 0 HG LEU A 15 7.435 29.249 4.055 1.00 61.13 H new ATOM 0 HD11 LEU A 15 5.714 29.742 2.364 1.00 24.13 H new ATOM 0 HD12 LEU A 15 5.507 30.734 3.827 1.00 24.13 H new ATOM 0 HD13 LEU A 15 6.215 31.450 2.359 1.00 24.13 H new ATOM 0 HD21 LEU A 15 7.962 29.013 1.657 1.00 34.00 H new ATOM 0 HD22 LEU A 15 8.550 30.692 1.625 1.00 34.00 H new ATOM 0 HD23 LEU A 15 9.396 29.470 2.605 1.00 34.00 H new ATOM 232 N PRO A 16 11.084 32.350 4.512 1.00 52.33 N ATOM 233 CA PRO A 16 12.017 33.475 4.632 1.00 73.22 C ATOM 234 C PRO A 16 11.309 34.824 4.582 1.00 42.24 C ATOM 235 O PRO A 16 11.849 35.836 5.023 1.00 30.55 O ATOM 236 CB PRO A 16 12.934 33.305 3.418 1.00 54.14 C ATOM 237 CG PRO A 16 12.114 32.555 2.426 1.00 53.42 C ATOM 238 CD PRO A 16 11.225 31.645 3.226 1.00 70.53 C ATOM 0 HA PRO A 16 12.544 33.468 5.586 1.00 73.22 H new ATOM 0 HB2 PRO A 16 13.249 34.270 3.022 1.00 54.14 H new ATOM 0 HB3 PRO A 16 13.839 32.756 3.679 1.00 54.14 H new ATOM 0 HG2 PRO A 16 11.524 33.236 1.813 1.00 53.42 H new ATOM 0 HG3 PRO A 16 12.748 31.984 1.748 1.00 53.42 H new ATOM 0 HD2 PRO A 16 10.260 31.497 2.741 1.00 70.53 H new ATOM 0 HD3 PRO A 16 11.671 30.659 3.355 1.00 70.53 H new ATOM 246 N ASN A 17 10.095 34.830 4.039 1.00 3.13 N ATOM 247 CA ASN A 17 9.314 36.056 3.930 1.00 21.43 C ATOM 248 C ASN A 17 8.678 36.417 5.270 1.00 30.55 C ATOM 249 O ASN A 17 8.060 37.471 5.413 1.00 12.42 O ATOM 250 CB ASN A 17 8.227 35.901 2.864 1.00 30.03 C ATOM 251 CG ASN A 17 7.179 34.875 3.251 1.00 50.24 C ATOM 252 OD1 ASN A 17 7.344 34.140 4.224 1.00 12.44 O ATOM 253 ND2 ASN A 17 6.094 34.820 2.487 1.00 24.23 N ATOM 0 H ASN A 17 9.632 34.000 3.668 1.00 3.13 H new ATOM 0 HA ASN A 17 9.988 36.861 3.638 1.00 21.43 H new ATOM 0 HB2 ASN A 17 7.745 36.864 2.698 1.00 30.03 H new ATOM 0 HB3 ASN A 17 8.687 35.608 1.920 1.00 30.03 H new ATOM 0 HD21 ASN A 17 5.355 34.149 2.698 1.00 24.23 H new ATOM 0 HD22 ASN A 17 5.999 35.449 1.690 1.00 24.23 H new ATOM 260 N GLY A 18 8.835 35.532 6.250 1.00 75.24 N ATOM 261 CA GLY A 18 8.272 35.775 7.566 1.00 63.13 C ATOM 262 C GLY A 18 7.041 34.933 7.835 1.00 23.55 C ATOM 263 O GLY A 18 6.710 34.655 8.986 1.00 61.41 O ATOM 0 H GLY A 18 9.342 34.652 6.156 1.00 75.24 H new ATOM 0 HA2 GLY A 18 9.026 35.564 8.325 1.00 63.13 H new ATOM 0 HA3 GLY A 18 8.014 36.830 7.658 1.00 63.13 H new ATOM 267 N GLU A 19 6.359 34.528 6.768 1.00 64.42 N ATOM 268 CA GLU A 19 5.155 33.715 6.893 1.00 70.10 C ATOM 269 C GLU A 19 5.510 32.238 7.053 1.00 45.33 C ATOM 270 O GLU A 19 6.684 31.877 7.134 1.00 50.13 O ATOM 271 CB GLU A 19 4.253 33.905 5.673 1.00 2.11 C ATOM 272 CG GLU A 19 4.084 35.358 5.261 1.00 53.05 C ATOM 273 CD GLU A 19 3.878 36.280 6.447 1.00 73.31 C ATOM 274 OE1 GLU A 19 2.828 36.165 7.111 1.00 52.10 O1- ATOM 275 OE2 GLU A 19 4.767 37.117 6.710 1.00 64.10 O ATOM 0 H GLU A 19 6.620 34.750 5.807 1.00 64.42 H new ATOM 0 HA GLU A 19 4.619 34.041 7.784 1.00 70.10 H new ATOM 0 HB2 GLU A 19 4.667 33.344 4.835 1.00 2.11 H new ATOM 0 HB3 GLU A 19 3.272 33.480 5.887 1.00 2.11 H new ATOM 0 HG2 GLU A 19 4.965 35.679 4.705 1.00 53.05 H new ATOM 0 HG3 GLU A 19 3.232 35.444 4.586 1.00 53.05 H new ATOM 282 N TYR A 20 4.487 31.393 7.096 1.00 61.53 N ATOM 283 CA TYR A 20 4.689 29.956 7.249 1.00 34.14 C ATOM 284 C TYR A 20 4.678 29.258 5.892 1.00 55.31 C ATOM 285 O TYR A 20 5.707 28.771 5.423 1.00 31.44 O ATOM 286 CB TYR A 20 3.607 29.360 8.151 1.00 60.13 C ATOM 287 CG TYR A 20 4.042 29.193 9.589 1.00 60.13 C ATOM 288 CD1 TYR A 20 3.899 30.229 10.503 1.00 0.13 C ATOM 289 CD2 TYR A 20 4.595 27.998 10.034 1.00 15.40 C ATOM 290 CE1 TYR A 20 4.295 30.081 11.819 1.00 4.43 C ATOM 291 CE2 TYR A 20 4.992 27.841 11.346 1.00 61.50 C ATOM 292 CZ TYR A 20 4.841 28.885 12.235 1.00 52.13 C ATOM 293 OH TYR A 20 5.236 28.732 13.545 1.00 70.22 O ATOM 0 H TYR A 20 3.510 31.677 7.027 1.00 61.53 H new ATOM 0 HA TYR A 20 5.664 29.799 7.711 1.00 34.14 H new ATOM 0 HB2 TYR A 20 2.726 30.001 8.119 1.00 60.13 H new ATOM 0 HB3 TYR A 20 3.310 28.389 7.755 1.00 60.13 H new ATOM 0 HD1 TYR A 20 3.471 31.166 10.180 1.00 0.13 H new ATOM 0 HD2 TYR A 20 4.716 27.178 9.341 1.00 15.40 H new ATOM 0 HE1 TYR A 20 4.178 30.897 12.517 1.00 4.43 H new ATOM 0 HE2 TYR A 20 5.419 26.905 11.675 1.00 61.50 H new ATOM 0 HH TYR A 20 5.598 27.831 13.674 1.00 70.22 H new ATOM 303 N CYS A 21 3.506 29.214 5.267 1.00 45.41 N ATOM 304 CA CYS A 21 3.358 28.576 3.964 1.00 22.34 C ATOM 305 C CYS A 21 1.948 28.774 3.419 1.00 21.40 C ATOM 306 O CYS A 21 1.041 29.182 4.145 1.00 34.13 O ATOM 307 CB CYS A 21 3.674 27.082 4.065 1.00 14.31 C ATOM 308 SG CYS A 21 2.333 26.088 4.796 1.00 72.04 S ATOM 0 H CYS A 21 2.645 29.612 5.642 1.00 45.41 H new ATOM 0 HA CYS A 21 4.063 29.043 3.276 1.00 22.34 H new ATOM 0 HB2 CYS A 21 3.894 26.700 3.068 1.00 14.31 H new ATOM 0 HB3 CYS A 21 4.576 26.952 4.663 1.00 14.31 H new ATOM 313 N TYR A 22 1.769 28.481 2.136 1.00 73.41 N ATOM 314 CA TYR A 22 0.470 28.628 1.491 1.00 25.14 C ATOM 315 C TYR A 22 -0.175 27.267 1.247 1.00 21.32 C ATOM 316 O TYR A 22 0.377 26.423 0.541 1.00 14.24 O ATOM 317 CB TYR A 22 0.614 29.382 0.169 1.00 71.24 C ATOM 318 CG TYR A 22 0.719 30.881 0.334 1.00 53.20 C ATOM 319 CD1 TYR A 22 -0.141 31.567 1.184 1.00 71.22 C ATOM 320 CD2 TYR A 22 1.675 31.612 -0.360 1.00 33.03 C ATOM 321 CE1 TYR A 22 -0.050 32.937 1.338 1.00 43.51 C ATOM 322 CE2 TYR A 22 1.774 32.981 -0.211 1.00 75.54 C ATOM 323 CZ TYR A 22 0.910 33.640 0.639 1.00 12.31 C ATOM 324 OH TYR A 22 1.004 35.004 0.789 1.00 10.53 O ATOM 0 H TYR A 22 2.508 28.140 1.521 1.00 73.41 H new ATOM 0 HA TYR A 22 -0.175 29.200 2.158 1.00 25.14 H new ATOM 0 HB2 TYR A 22 1.500 29.019 -0.351 1.00 71.24 H new ATOM 0 HB3 TYR A 22 -0.243 29.154 -0.465 1.00 71.24 H new ATOM 0 HD1 TYR A 22 -0.893 31.020 1.733 1.00 71.22 H new ATOM 0 HD2 TYR A 22 2.353 31.101 -1.028 1.00 33.03 H new ATOM 0 HE1 TYR A 22 -0.726 33.455 2.002 1.00 43.51 H new ATOM 0 HE2 TYR A 22 2.524 33.533 -0.757 1.00 75.54 H new ATOM 0 HH TYR A 22 1.732 35.345 0.228 1.00 10.53 H new ATOM 334 N THR A 23 -1.350 27.061 1.834 1.00 31.22 N ATOM 335 CA THR A 23 -2.070 25.803 1.682 1.00 12.23 C ATOM 336 C THR A 23 -2.165 25.398 0.215 1.00 3.11 C ATOM 337 O THR A 23 -1.985 26.212 -0.691 1.00 50.51 O ATOM 338 CB THR A 23 -3.491 25.895 2.269 1.00 70.34 C ATOM 339 OG1 THR A 23 -3.945 27.252 2.241 1.00 51.01 O ATOM 340 CG2 THR A 23 -3.520 25.376 3.699 1.00 42.22 C ATOM 0 H THR A 23 -1.823 27.750 2.419 1.00 31.22 H new ATOM 0 HA THR A 23 -1.506 25.048 2.230 1.00 12.23 H new ATOM 0 HB THR A 23 -4.152 25.278 1.661 1.00 70.34 H new ATOM 0 HG1 THR A 23 -4.850 27.302 2.614 1.00 51.01 H new ATOM 0 HG21 THR A 23 -4.534 25.451 4.093 1.00 42.22 H new ATOM 0 HG22 THR A 23 -3.201 24.334 3.714 1.00 42.22 H new ATOM 0 HG23 THR A 23 -2.846 25.971 4.316 1.00 42.22 H new ATOM 348 N PRO A 24 -2.456 24.112 -0.027 1.00 10.51 N ATOM 349 CA PRO A 24 -2.582 23.571 -1.384 1.00 1.33 C ATOM 350 C PRO A 24 -3.824 24.088 -2.101 1.00 0.42 C ATOM 351 O PRO A 24 -4.813 24.454 -1.464 1.00 21.20 O ATOM 352 CB PRO A 24 -2.686 22.061 -1.154 1.00 42.41 C ATOM 353 CG PRO A 24 -3.232 21.924 0.225 1.00 13.41 C ATOM 354 CD PRO A 24 -2.684 23.086 1.005 1.00 22.44 C ATOM 0 HA PRO A 24 -1.746 23.863 -2.019 1.00 1.33 H new ATOM 0 HB2 PRO A 24 -3.342 21.593 -1.888 1.00 42.41 H new ATOM 0 HB3 PRO A 24 -1.713 21.579 -1.244 1.00 42.41 H new ATOM 0 HG2 PRO A 24 -4.322 21.939 0.216 1.00 13.41 H new ATOM 0 HG3 PRO A 24 -2.930 20.977 0.672 1.00 13.41 H new ATOM 0 HD2 PRO A 24 -3.388 23.428 1.764 1.00 22.44 H new ATOM 0 HD3 PRO A 24 -1.761 22.824 1.522 1.00 22.44 H new ATOM 362 N ARG A 25 -3.767 24.114 -3.428 1.00 41.50 N ATOM 363 CA ARG A 25 -4.887 24.589 -4.231 1.00 11.30 C ATOM 364 C ARG A 25 -5.121 26.081 -4.014 1.00 42.24 C ATOM 365 O ARG A 25 -6.209 26.594 -4.274 1.00 30.50 O ATOM 366 CB ARG A 25 -6.157 23.809 -3.884 1.00 71.35 C ATOM 367 CG ARG A 25 -6.664 22.934 -5.019 1.00 24.20 C ATOM 368 CD ARG A 25 -5.774 21.719 -5.228 1.00 13.12 C ATOM 369 NE ARG A 25 -4.535 22.061 -5.921 1.00 61.42 N ATOM 370 CZ ARG A 25 -4.455 22.243 -7.235 1.00 63.21 C ATOM 371 NH1 ARG A 25 -5.534 22.115 -7.993 1.00 60.40 N1+ ATOM 372 NH2 ARG A 25 -3.291 22.552 -7.793 1.00 31.52 N ATOM 0 H ARG A 25 -2.957 23.812 -3.970 1.00 41.50 H new ATOM 0 HA ARG A 25 -4.642 24.427 -5.281 1.00 11.30 H new ATOM 0 HB2 ARG A 25 -5.962 23.183 -3.013 1.00 71.35 H new ATOM 0 HB3 ARG A 25 -6.940 24.513 -3.602 1.00 71.35 H new ATOM 0 HG2 ARG A 25 -7.681 22.608 -4.802 1.00 24.20 H new ATOM 0 HG3 ARG A 25 -6.706 23.518 -5.939 1.00 24.20 H new ATOM 0 HD2 ARG A 25 -5.538 21.272 -4.262 1.00 13.12 H new ATOM 0 HD3 ARG A 25 -6.315 20.968 -5.803 1.00 13.12 H new ATOM 0 HE ARG A 25 -3.685 22.166 -5.367 1.00 61.42 H new ATOM 0 HH11 ARG A 25 -6.430 21.876 -7.568 1.00 60.40 H new ATOM 0 HH12 ARG A 25 -5.469 22.255 -9.001 1.00 60.40 H new ATOM 0 HH21 ARG A 25 -2.458 22.650 -7.213 1.00 31.52 H new ATOM 0 HH22 ARG A 25 -3.230 22.692 -8.802 1.00 31.52 H new ATOM 386 N ARG A 26 -4.090 26.772 -3.538 1.00 23.54 N ATOM 387 CA ARG A 26 -4.182 28.204 -3.285 1.00 14.21 C ATOM 388 C ARG A 26 -3.294 28.985 -4.250 1.00 22.51 C ATOM 389 O ARG A 26 -2.239 28.505 -4.664 1.00 34.12 O ATOM 390 CB ARG A 26 -3.781 28.516 -1.842 1.00 32.13 C ATOM 391 CG ARG A 26 -4.755 29.436 -1.125 1.00 14.42 C ATOM 392 CD ARG A 26 -4.025 30.498 -0.316 1.00 12.23 C ATOM 393 NE ARG A 26 -3.927 30.140 1.096 1.00 53.14 N ATOM 394 CZ ARG A 26 -4.932 30.261 1.957 1.00 71.13 C ATOM 395 NH1 ARG A 26 -6.105 30.728 1.549 1.00 44.20 N1+ ATOM 396 NH2 ARG A 26 -4.765 29.914 3.226 1.00 33.14 N ATOM 0 H ARG A 26 -3.182 26.363 -3.320 1.00 23.54 H new ATOM 0 HA ARG A 26 -5.217 28.509 -3.442 1.00 14.21 H new ATOM 0 HB2 ARG A 26 -3.700 27.582 -1.286 1.00 32.13 H new ATOM 0 HB3 ARG A 26 -2.792 28.975 -1.840 1.00 32.13 H new ATOM 0 HG2 ARG A 26 -5.407 29.917 -1.854 1.00 14.42 H new ATOM 0 HG3 ARG A 26 -5.393 28.849 -0.465 1.00 14.42 H new ATOM 0 HD2 ARG A 26 -3.024 30.640 -0.724 1.00 12.23 H new ATOM 0 HD3 ARG A 26 -4.547 31.450 -0.413 1.00 12.23 H new ATOM 0 HE ARG A 26 -3.038 29.777 1.441 1.00 53.14 H new ATOM 0 HH11 ARG A 26 -6.236 30.995 0.573 1.00 44.20 H new ATOM 0 HH12 ARG A 26 -6.875 30.820 2.211 1.00 44.20 H new ATOM 0 HH21 ARG A 26 -3.865 29.554 3.542 1.00 33.14 H new ATOM 0 HH22 ARG A 26 -5.537 30.007 3.886 1.00 33.14 H new ATOM 410 N ARG A 27 -3.732 30.189 -4.605 1.00 50.31 N ATOM 411 CA ARG A 27 -2.979 31.034 -5.523 1.00 40.43 C ATOM 412 C ARG A 27 -1.619 31.401 -4.934 1.00 64.30 C ATOM 413 O ARG A 27 -1.525 31.823 -3.780 1.00 33.14 O ATOM 414 CB ARG A 27 -3.767 32.306 -5.843 1.00 5.30 C ATOM 415 CG ARG A 27 -2.964 33.344 -6.610 1.00 61.13 C ATOM 416 CD ARG A 27 -3.859 34.443 -7.161 1.00 24.42 C ATOM 417 NE ARG A 27 -3.133 35.343 -8.053 1.00 40.41 N ATOM 418 CZ ARG A 27 -2.231 36.223 -7.633 1.00 44.13 C ATOM 419 NH1 ARG A 27 -1.945 36.321 -6.343 1.00 21.21 N1+ ATOM 420 NH2 ARG A 27 -1.613 37.009 -8.506 1.00 21.32 N ATOM 0 H ARG A 27 -4.604 30.600 -4.271 1.00 50.31 H new ATOM 0 HA ARG A 27 -2.818 30.473 -6.443 1.00 40.43 H new ATOM 0 HB2 ARG A 27 -4.650 32.040 -6.424 1.00 5.30 H new ATOM 0 HB3 ARG A 27 -4.120 32.748 -4.912 1.00 5.30 H new ATOM 0 HG2 ARG A 27 -2.211 33.781 -5.954 1.00 61.13 H new ATOM 0 HG3 ARG A 27 -2.432 32.861 -7.430 1.00 61.13 H new ATOM 0 HD2 ARG A 27 -4.694 33.995 -7.699 1.00 24.42 H new ATOM 0 HD3 ARG A 27 -4.282 35.015 -6.335 1.00 24.42 H new ATOM 0 HE ARG A 27 -3.329 35.293 -9.053 1.00 40.41 H new ATOM 0 HH11 ARG A 27 -2.418 35.719 -5.669 1.00 21.21 H new ATOM 0 HH12 ARG A 27 -1.252 36.998 -6.024 1.00 21.21 H new ATOM 0 HH21 ARG A 27 -1.831 36.937 -9.500 1.00 21.32 H new ATOM 0 HH22 ARG A 27 -0.920 37.685 -8.183 1.00 21.32 H new ATOM 434 N CYS A 28 -0.570 31.236 -5.732 1.00 43.33 N ATOM 435 CA CYS A 28 0.784 31.548 -5.290 1.00 31.31 C ATOM 436 C CYS A 28 1.620 32.092 -6.444 1.00 63.13 C ATOM 437 O CYS A 28 1.228 32.000 -7.608 1.00 50.44 O ATOM 438 CB CYS A 28 1.452 30.301 -4.706 1.00 52.41 C ATOM 439 SG CYS A 28 1.528 28.890 -5.855 1.00 5.44 S ATOM 0 H CYS A 28 -0.631 30.888 -6.689 1.00 43.33 H new ATOM 0 HA CYS A 28 0.720 32.314 -4.517 1.00 31.31 H new ATOM 0 HB2 CYS A 28 2.465 30.557 -4.394 1.00 52.41 H new ATOM 0 HB3 CYS A 28 0.910 29.997 -3.810 1.00 52.41 H new ATOM 444 N THR A 29 2.776 32.661 -6.113 1.00 73.01 N ATOM 445 CA THR A 29 3.668 33.222 -7.120 1.00 32.12 C ATOM 446 C THR A 29 5.013 32.503 -7.125 1.00 33.55 C ATOM 447 O THR A 29 5.680 32.420 -8.156 1.00 51.13 O ATOM 448 CB THR A 29 3.902 34.726 -6.889 1.00 20.25 C ATOM 449 OG1 THR A 29 4.765 35.250 -7.905 1.00 30.25 O ATOM 450 CG2 THR A 29 4.516 34.973 -5.519 1.00 44.55 C ATOM 0 H THR A 29 3.116 32.745 -5.155 1.00 73.01 H new ATOM 0 HA THR A 29 3.182 33.083 -8.086 1.00 32.12 H new ATOM 0 HB THR A 29 2.938 35.233 -6.935 1.00 20.25 H new ATOM 0 HG1 THR A 29 4.907 36.207 -7.751 1.00 30.25 H new ATOM 0 HG21 THR A 29 4.672 36.042 -5.378 1.00 44.55 H new ATOM 0 HG22 THR A 29 3.844 34.599 -4.746 1.00 44.55 H new ATOM 0 HG23 THR A 29 5.472 34.454 -5.450 1.00 44.55 H new ATOM 458 N SER A 30 5.405 31.985 -5.966 1.00 63.54 N ATOM 459 CA SER A 30 6.674 31.278 -5.835 1.00 12.44 C ATOM 460 C SER A 30 6.455 29.867 -5.296 1.00 32.23 C ATOM 461 O SER A 30 5.670 29.658 -4.371 1.00 42.24 O ATOM 462 CB SER A 30 7.620 32.046 -4.911 1.00 1.42 C ATOM 463 OG SER A 30 7.637 33.427 -5.234 1.00 24.25 O ATOM 0 H SER A 30 4.863 32.041 -5.104 1.00 63.54 H new ATOM 0 HA SER A 30 7.125 31.207 -6.825 1.00 12.44 H new ATOM 0 HB2 SER A 30 7.308 31.915 -3.875 1.00 1.42 H new ATOM 0 HB3 SER A 30 8.627 31.637 -4.994 1.00 1.42 H new ATOM 0 HG SER A 30 7.228 33.939 -4.505 1.00 24.25 H new ATOM 469 N ALA A 31 7.155 28.900 -5.882 1.00 62.45 N ATOM 470 CA ALA A 31 7.039 27.511 -5.461 1.00 32.30 C ATOM 471 C ALA A 31 7.476 27.338 -4.011 1.00 10.12 C ATOM 472 O ALA A 31 6.851 26.600 -3.248 1.00 65.45 O ATOM 473 CB ALA A 31 7.865 26.614 -6.372 1.00 44.20 C ATOM 0 H ALA A 31 7.808 29.055 -6.650 1.00 62.45 H new ATOM 0 HA ALA A 31 5.991 27.221 -5.534 1.00 32.30 H new ATOM 0 HB1 ALA A 31 7.770 25.578 -6.046 1.00 44.20 H new ATOM 0 HB2 ALA A 31 7.506 26.707 -7.397 1.00 44.20 H new ATOM 0 HB3 ALA A 31 8.912 26.914 -6.326 1.00 44.20 H new ATOM 479 N ASP A 32 8.549 28.025 -3.634 1.00 12.20 N ATOM 480 CA ASP A 32 9.068 27.948 -2.273 1.00 73.45 C ATOM 481 C ASP A 32 7.976 28.265 -1.256 1.00 71.20 C ATOM 482 O ASP A 32 7.949 27.701 -0.165 1.00 64.22 O ATOM 483 CB ASP A 32 10.241 28.912 -2.098 1.00 74.03 C ATOM 484 CG ASP A 32 11.263 28.405 -1.098 1.00 11.45 C ATOM 485 OD1 ASP A 32 11.422 27.172 -0.986 1.00 52.31 O ATOM 486 OD2 ASP A 32 11.902 29.242 -0.426 1.00 51.42 O1- ATOM 0 H ASP A 32 9.077 28.642 -4.252 1.00 12.20 H new ATOM 0 HA ASP A 32 9.416 26.930 -2.099 1.00 73.45 H new ATOM 0 HB2 ASP A 32 10.726 29.068 -3.062 1.00 74.03 H new ATOM 0 HB3 ASP A 32 9.865 29.881 -1.770 1.00 74.03 H new ATOM 491 N GLN A 33 7.077 29.173 -1.626 1.00 13.05 N ATOM 492 CA GLN A 33 5.984 29.567 -0.745 1.00 61.53 C ATOM 493 C GLN A 33 5.028 28.402 -0.509 1.00 21.20 C ATOM 494 O GLN A 33 4.574 28.174 0.612 1.00 62.33 O ATOM 495 CB GLN A 33 5.225 30.754 -1.339 1.00 1.33 C ATOM 496 CG GLN A 33 6.015 32.053 -1.320 1.00 24.41 C ATOM 497 CD GLN A 33 5.401 33.122 -2.202 1.00 55.02 C ATOM 498 OE1 GLN A 33 6.247 33.935 -2.824 1.00 20.05 O flip ATOM 499 NE2 GLN A 33 4.180 33.217 -2.324 1.00 41.24 N flip ATOM 0 H GLN A 33 7.085 29.648 -2.528 1.00 13.05 H new ATOM 0 HA GLN A 33 6.411 29.862 0.214 1.00 61.53 H new ATOM 0 HB2 GLN A 33 4.950 30.521 -2.368 1.00 1.33 H new ATOM 0 HB3 GLN A 33 4.297 30.895 -0.785 1.00 1.33 H new ATOM 0 HG2 GLN A 33 6.075 32.422 -0.296 1.00 24.41 H new ATOM 0 HG3 GLN A 33 7.036 31.858 -1.649 1.00 24.41 H new ATOM 0 HE21 GLN A 33 3.566 32.571 -1.828 1.00 41.24 H new ATOM 0 HE22 GLN A 33 3.782 33.942 -2.921 1.00 41.24 H new ATOM 508 N CYS A 34 4.725 27.669 -1.574 1.00 20.44 N ATOM 509 CA CYS A 34 3.821 26.527 -1.485 1.00 42.12 C ATOM 510 C CYS A 34 4.258 25.573 -0.379 1.00 14.23 C ATOM 511 O CYS A 34 5.404 25.123 -0.347 1.00 24.15 O ATOM 512 CB CYS A 34 3.770 25.785 -2.823 1.00 20.31 C ATOM 513 SG CYS A 34 2.865 24.207 -2.763 1.00 43.23 S ATOM 0 H CYS A 34 5.092 27.845 -2.509 1.00 20.44 H new ATOM 0 HA CYS A 34 2.825 26.901 -1.246 1.00 42.12 H new ATOM 0 HB2 CYS A 34 3.304 26.431 -3.567 1.00 20.31 H new ATOM 0 HB3 CYS A 34 4.789 25.595 -3.160 1.00 20.31 H new ATOM 518 N CYS A 35 3.337 25.266 0.529 1.00 63.44 N ATOM 519 CA CYS A 35 3.624 24.366 1.638 1.00 62.12 C ATOM 520 C CYS A 35 4.247 23.065 1.136 1.00 75.41 C ATOM 521 O CYS A 35 3.653 22.355 0.324 1.00 52.33 O ATOM 522 CB CYS A 35 2.346 24.062 2.422 1.00 15.41 C ATOM 523 SG CYS A 35 2.534 24.196 4.229 1.00 54.35 S ATOM 0 H CYS A 35 2.384 25.629 0.517 1.00 63.44 H new ATOM 0 HA CYS A 35 4.337 24.860 2.298 1.00 62.12 H new ATOM 0 HB2 CYS A 35 1.562 24.746 2.097 1.00 15.41 H new ATOM 0 HB3 CYS A 35 2.012 23.054 2.176 1.00 15.41 H new ATOM 528 N ARG A 36 5.445 22.761 1.626 1.00 74.42 N ATOM 529 CA ARG A 36 6.146 21.547 1.226 1.00 31.31 C ATOM 530 C ARG A 36 5.361 20.305 1.635 1.00 11.50 C ATOM 531 O ARG A 36 4.493 20.348 2.506 1.00 64.44 O ATOM 532 CB ARG A 36 7.542 21.511 1.852 1.00 74.21 C ATOM 533 CG ARG A 36 8.634 22.041 0.937 1.00 33.43 C ATOM 534 CD ARG A 36 9.791 22.628 1.732 1.00 52.41 C ATOM 535 NE ARG A 36 10.700 23.396 0.887 1.00 64.13 N ATOM 536 CZ ARG A 36 11.565 24.287 1.358 1.00 24.21 C ATOM 537 NH1 ARG A 36 11.639 24.519 2.662 1.00 61.22 N1+ ATOM 538 NH2 ARG A 36 12.361 24.948 0.527 1.00 13.25 N ATOM 0 H ARG A 36 5.949 23.338 2.299 1.00 74.42 H new ATOM 0 HA ARG A 36 6.241 21.553 0.140 1.00 31.31 H new ATOM 0 HB2 ARG A 36 7.534 22.097 2.771 1.00 74.21 H new ATOM 0 HB3 ARG A 36 7.780 20.484 2.130 1.00 74.21 H new ATOM 0 HG2 ARG A 36 9.000 21.235 0.301 1.00 33.43 H new ATOM 0 HG3 ARG A 36 8.220 22.804 0.278 1.00 33.43 H new ATOM 0 HD2 ARG A 36 9.400 23.270 2.521 1.00 52.41 H new ATOM 0 HD3 ARG A 36 10.342 21.823 2.219 1.00 52.41 H new ATOM 0 HE ARG A 36 10.669 23.240 -0.121 1.00 64.13 H new ATOM 0 HH11 ARG A 36 11.031 24.013 3.305 1.00 61.22 H new ATOM 0 HH12 ARG A 36 12.304 25.204 3.021 1.00 61.22 H new ATOM 0 HH21 ARG A 36 12.310 24.772 -0.476 1.00 13.25 H new ATOM 0 HH22 ARG A 36 13.024 25.632 0.892 1.00 13.25 H new ATOM 552 N PRO A 37 5.672 19.170 0.993 1.00 2.54 N ATOM 553 CA PRO A 37 5.007 17.894 1.273 1.00 73.11 C ATOM 554 C PRO A 37 5.378 17.335 2.643 1.00 25.00 C ATOM 555 O PRO A 37 6.463 17.603 3.160 1.00 22.30 O ATOM 556 CB PRO A 37 5.523 16.974 0.163 1.00 11.35 C ATOM 557 CG PRO A 37 6.835 17.558 -0.234 1.00 4.20 C ATOM 558 CD PRO A 37 6.698 19.044 -0.057 1.00 42.10 C ATOM 0 HA PRO A 37 3.922 17.996 1.292 1.00 73.11 H new ATOM 0 HB2 PRO A 37 5.637 15.950 0.519 1.00 11.35 H new ATOM 0 HB3 PRO A 37 4.832 16.944 -0.679 1.00 11.35 H new ATOM 0 HG2 PRO A 37 7.641 17.164 0.385 1.00 4.20 H new ATOM 0 HG3 PRO A 37 7.076 17.309 -1.267 1.00 4.20 H new ATOM 0 HD2 PRO A 37 7.640 19.501 0.245 1.00 42.10 H new ATOM 0 HD3 PRO A 37 6.389 19.532 -0.981 1.00 42.10 H new ATOM 566 N TYR A 38 4.472 16.558 3.224 1.00 62.25 N ATOM 567 CA TYR A 38 4.703 15.963 4.535 1.00 14.44 C ATOM 568 C TYR A 38 6.005 15.167 4.550 1.00 34.42 C ATOM 569 O TYR A 38 6.673 15.067 5.579 1.00 11.41 O ATOM 570 CB TYR A 38 3.533 15.057 4.921 1.00 22.13 C ATOM 571 CG TYR A 38 3.469 14.748 6.400 1.00 14.52 C ATOM 572 CD1 TYR A 38 4.392 13.896 6.992 1.00 30.11 C ATOM 573 CD2 TYR A 38 2.485 15.310 7.205 1.00 41.20 C ATOM 574 CE1 TYR A 38 4.336 13.609 8.343 1.00 14.55 C ATOM 575 CE2 TYR A 38 2.423 15.031 8.556 1.00 22.03 C ATOM 576 CZ TYR A 38 3.351 14.180 9.121 1.00 53.42 C ATOM 577 OH TYR A 38 3.292 13.899 10.467 1.00 22.44 O ATOM 0 H TYR A 38 3.570 16.325 2.808 1.00 62.25 H new ATOM 0 HA TYR A 38 4.783 16.770 5.263 1.00 14.44 H new ATOM 0 HB2 TYR A 38 2.600 15.532 4.617 1.00 22.13 H new ATOM 0 HB3 TYR A 38 3.610 14.122 4.366 1.00 22.13 H new ATOM 0 HD1 TYR A 38 5.167 13.450 6.386 1.00 30.11 H new ATOM 0 HD2 TYR A 38 1.757 15.976 6.766 1.00 41.20 H new ATOM 0 HE1 TYR A 38 5.060 12.941 8.787 1.00 14.55 H new ATOM 0 HE2 TYR A 38 1.652 15.477 9.167 1.00 22.03 H new ATOM 0 HH TYR A 38 2.541 14.382 10.869 1.00 22.44 H new ATOM 587 N ASP A 39 6.357 14.602 3.400 1.00 32.30 N ATOM 588 CA ASP A 39 7.579 13.815 3.279 1.00 33.55 C ATOM 589 C ASP A 39 8.317 14.154 1.988 1.00 15.11 C ATOM 590 O ASP A 39 8.006 13.619 0.922 1.00 13.04 O ATOM 591 CB ASP A 39 7.255 12.321 3.318 1.00 24.25 C ATOM 592 CG ASP A 39 8.343 11.510 3.995 1.00 54.15 C ATOM 593 OD1 ASP A 39 9.395 12.092 4.332 1.00 23.30 O1- ATOM 594 OD2 ASP A 39 8.141 10.292 4.189 1.00 4.51 O ATOM 0 H ASP A 39 5.814 14.674 2.539 1.00 32.30 H new ATOM 0 HA ASP A 39 8.225 14.061 4.122 1.00 33.55 H new ATOM 0 HB2 ASP A 39 6.313 12.170 3.845 1.00 24.25 H new ATOM 0 HB3 ASP A 39 7.114 11.956 2.301 1.00 24.25 H new ATOM 599 N THR A 40 9.298 15.047 2.089 1.00 42.33 N ATOM 600 CA THR A 40 10.077 15.459 0.928 1.00 51.22 C ATOM 601 C THR A 40 10.750 14.263 0.265 1.00 5.24 C ATOM 602 O THR A 40 11.068 14.296 -0.925 1.00 55.42 O ATOM 603 CB THR A 40 11.156 16.490 1.314 1.00 52.44 C ATOM 604 OG1 THR A 40 11.653 16.211 2.628 1.00 3.03 O ATOM 605 CG2 THR A 40 10.592 17.904 1.271 1.00 32.04 C ATOM 0 H THR A 40 9.571 15.498 2.962 1.00 42.33 H new ATOM 0 HA THR A 40 9.380 15.916 0.226 1.00 51.22 H new ATOM 0 HB THR A 40 11.971 16.417 0.594 1.00 52.44 H new ATOM 0 HG1 THR A 40 12.339 16.869 2.865 1.00 3.03 H new ATOM 0 HG21 THR A 40 11.371 18.615 1.547 1.00 32.04 H new ATOM 0 HG22 THR A 40 10.240 18.125 0.263 1.00 32.04 H new ATOM 0 HG23 THR A 40 9.761 17.986 1.972 1.00 32.04 H new ATOM 613 N THR A 41 10.963 13.205 1.041 1.00 61.40 N ATOM 614 CA THR A 41 11.600 11.997 0.528 1.00 21.31 C ATOM 615 C THR A 41 10.625 11.176 -0.309 1.00 74.10 C ATOM 616 O THR A 41 11.031 10.290 -1.059 1.00 32.32 O ATOM 617 CB THR A 41 12.142 11.119 1.672 1.00 11.20 C ATOM 618 OG1 THR A 41 11.065 10.696 2.516 1.00 50.03 O ATOM 619 CG2 THR A 41 13.171 11.879 2.495 1.00 40.10 C ATOM 0 H THR A 41 10.704 13.160 2.027 1.00 61.40 H new ATOM 0 HA THR A 41 12.432 12.319 -0.098 1.00 21.31 H new ATOM 0 HB THR A 41 12.624 10.245 1.234 1.00 11.20 H new ATOM 0 HG1 THR A 41 10.749 11.455 3.049 1.00 50.03 H new ATOM 0 HG21 THR A 41 13.540 11.239 3.297 1.00 40.10 H new ATOM 0 HG22 THR A 41 14.002 12.175 1.855 1.00 40.10 H new ATOM 0 HG23 THR A 41 12.709 12.768 2.924 1.00 40.10 H new ATOM 627 N ALA A 42 9.338 11.479 -0.177 1.00 33.42 N ATOM 628 CA ALA A 42 8.305 10.770 -0.923 1.00 33.24 C ATOM 629 C ALA A 42 7.338 11.746 -1.583 1.00 22.22 C ATOM 630 O ALA A 42 6.197 11.395 -1.883 1.00 41.33 O ATOM 631 CB ALA A 42 7.554 9.815 -0.008 1.00 72.43 C ATOM 0 H ALA A 42 8.985 12.211 0.440 1.00 33.42 H new ATOM 0 HA ALA A 42 8.791 10.193 -1.710 1.00 33.24 H new ATOM 0 HB1 ALA A 42 6.786 9.293 -0.579 1.00 72.43 H new ATOM 0 HB2 ALA A 42 8.251 9.089 0.411 1.00 72.43 H new ATOM 0 HB3 ALA A 42 7.086 10.378 0.800 1.00 72.43 H new ATOM 637 N ALA A 43 7.800 12.972 -1.805 1.00 12.24 N ATOM 638 CA ALA A 43 6.975 13.998 -2.430 1.00 72.33 C ATOM 639 C ALA A 43 7.754 15.298 -2.604 1.00 51.10 C ATOM 640 O ALA A 43 8.776 15.513 -1.952 1.00 33.12 O ATOM 641 CB ALA A 43 5.719 14.239 -1.608 1.00 43.44 C ATOM 0 H ALA A 43 8.742 13.279 -1.561 1.00 12.24 H new ATOM 0 HA ALA A 43 6.685 13.643 -3.419 1.00 72.33 H new ATOM 0 HB1 ALA A 43 5.113 15.008 -2.087 1.00 43.44 H new ATOM 0 HB2 ALA A 43 5.146 13.314 -1.540 1.00 43.44 H new ATOM 0 HB3 ALA A 43 5.997 14.568 -0.607 1.00 43.44 H new ATOM 647 N PHE A 44 7.264 16.162 -3.486 1.00 14.41 N ATOM 648 CA PHE A 44 7.915 17.441 -3.746 1.00 61.30 C ATOM 649 C PHE A 44 6.902 18.582 -3.722 1.00 33.54 C ATOM 650 O PHE A 44 5.703 18.359 -3.548 1.00 25.14 O ATOM 651 CB PHE A 44 8.630 17.408 -5.099 1.00 4.30 C ATOM 652 CG PHE A 44 7.729 17.037 -6.243 1.00 44.33 C ATOM 653 CD1 PHE A 44 7.423 15.709 -6.498 1.00 14.45 C ATOM 654 CD2 PHE A 44 7.191 18.015 -7.064 1.00 25.23 C ATOM 655 CE1 PHE A 44 6.596 15.364 -7.550 1.00 52.44 C ATOM 656 CE2 PHE A 44 6.362 17.675 -8.116 1.00 31.10 C ATOM 657 CZ PHE A 44 6.066 16.348 -8.361 1.00 44.43 C ATOM 0 H PHE A 44 6.418 16.000 -4.033 1.00 14.41 H new ATOM 0 HA PHE A 44 8.649 17.613 -2.959 1.00 61.30 H new ATOM 0 HB2 PHE A 44 9.068 18.387 -5.294 1.00 4.30 H new ATOM 0 HB3 PHE A 44 9.453 16.695 -5.049 1.00 4.30 H new ATOM 0 HD1 PHE A 44 7.836 14.935 -5.867 1.00 14.45 H new ATOM 0 HD2 PHE A 44 7.422 19.054 -6.880 1.00 25.23 H new ATOM 0 HE1 PHE A 44 6.364 14.326 -7.738 1.00 52.44 H new ATOM 0 HE2 PHE A 44 5.946 18.447 -8.747 1.00 31.10 H new ATOM 0 HZ PHE A 44 5.421 16.081 -9.185 1.00 44.43 H new ATOM 667 N HIS A 45 7.393 19.805 -3.894 1.00 30.01 N ATOM 668 CA HIS A 45 6.532 20.983 -3.892 1.00 13.52 C ATOM 669 C HIS A 45 6.715 21.793 -5.171 1.00 32.25 C ATOM 670 O HIS A 45 7.639 21.548 -5.946 1.00 34.05 O ATOM 671 CB HIS A 45 6.831 21.856 -2.673 1.00 41.02 C ATOM 672 CG HIS A 45 8.087 22.660 -2.806 1.00 44.22 C ATOM 673 ND1 HIS A 45 8.308 23.871 -3.369 1.00 74.21 N flip ATOM 674 CD2 HIS A 45 9.308 22.233 -2.330 1.00 33.33 C flip ATOM 675 CE1 HIS A 45 9.643 24.152 -3.223 1.00 71.35 C flip ATOM 676 NE2 HIS A 45 10.225 23.147 -2.592 1.00 4.31 N flip ATOM 0 H HIS A 45 8.383 20.007 -4.037 1.00 30.01 H new ATOM 0 HA HIS A 45 5.497 20.646 -3.843 1.00 13.52 H new ATOM 0 HB2 HIS A 45 5.993 22.532 -2.506 1.00 41.02 H new ATOM 0 HB3 HIS A 45 6.908 21.220 -1.791 1.00 41.02 H new ATOM 0 HD1 HIS A 45 7.611 24.465 -3.819 1.00 74.21 H new ATOM 0 HD2 HIS A 45 9.487 21.297 -1.822 1.00 33.33 H new ATOM 0 HE1 HIS A 45 10.138 25.048 -3.567 1.00 71.35 H new ATOM 684 N GLY A 46 5.827 22.758 -5.388 1.00 15.53 N ATOM 685 CA GLY A 46 5.908 23.590 -6.575 1.00 51.15 C ATOM 686 C GLY A 46 4.650 24.405 -6.797 1.00 30.33 C ATOM 687 O GLY A 46 3.600 24.110 -6.228 1.00 1.11 O ATOM 0 H GLY A 46 5.052 22.979 -4.763 1.00 15.53 H new ATOM 0 HA2 GLY A 46 6.762 24.262 -6.487 1.00 51.15 H new ATOM 0 HA3 GLY A 46 6.087 22.959 -7.446 1.00 51.15 H new ATOM 691 N CYS A 47 4.757 25.438 -7.627 1.00 73.31 N ATOM 692 CA CYS A 47 3.621 26.303 -7.924 1.00 12.40 C ATOM 693 C CYS A 47 3.296 26.281 -9.414 1.00 61.22 C ATOM 694 O CYS A 47 4.134 26.625 -10.247 1.00 61.52 O ATOM 695 CB CYS A 47 3.912 27.735 -7.472 1.00 0.44 C ATOM 696 SG CYS A 47 3.363 28.108 -5.776 1.00 52.01 S ATOM 0 H CYS A 47 5.620 25.696 -8.106 1.00 73.31 H new ATOM 0 HA CYS A 47 2.756 25.927 -7.377 1.00 12.40 H new ATOM 0 HB2 CYS A 47 4.985 27.916 -7.543 1.00 0.44 H new ATOM 0 HB3 CYS A 47 3.426 28.427 -8.160 1.00 0.44 H new ATOM 701 N GLY A 48 2.073 25.878 -9.742 1.00 51.40 N ATOM 702 CA GLY A 48 1.658 25.821 -11.132 1.00 22.12 C ATOM 703 C GLY A 48 0.254 25.273 -11.297 1.00 74.05 C ATOM 704 O GLY A 48 -0.552 25.323 -10.366 1.00 74.34 O ATOM 0 H GLY A 48 1.362 25.590 -9.070 1.00 51.40 H new ATOM 0 HA2 GLY A 48 1.707 26.821 -11.564 1.00 22.12 H new ATOM 0 HA3 GLY A 48 2.356 25.198 -11.691 1.00 22.12 H new ATOM 708 N ARG A 49 -0.041 24.754 -12.483 1.00 34.44 N ATOM 709 CA ARG A 49 -1.360 24.198 -12.767 1.00 43.42 C ATOM 710 C ARG A 49 -1.242 22.813 -13.396 1.00 72.42 C ATOM 711 O ARG A 49 -0.645 22.655 -14.463 1.00 32.25 O ATOM 712 CB ARG A 49 -2.140 25.129 -13.696 1.00 63.11 C ATOM 713 CG ARG A 49 -2.282 26.545 -13.162 1.00 51.12 C ATOM 714 CD ARG A 49 -2.267 27.569 -14.286 1.00 22.53 C ATOM 715 NE ARG A 49 -1.003 27.560 -15.017 1.00 64.14 N ATOM 716 CZ ARG A 49 -0.574 28.576 -15.756 1.00 64.40 C ATOM 717 NH1 ARG A 49 -1.305 29.679 -15.860 1.00 71.52 N1+ ATOM 718 NH2 ARG A 49 0.587 28.493 -16.393 1.00 63.11 N ATOM 0 H ARG A 49 0.614 24.706 -13.263 1.00 34.44 H new ATOM 0 HA ARG A 49 -1.898 24.104 -11.824 1.00 43.42 H new ATOM 0 HB2 ARG A 49 -1.641 25.164 -14.664 1.00 63.11 H new ATOM 0 HB3 ARG A 49 -3.133 24.712 -13.864 1.00 63.11 H new ATOM 0 HG2 ARG A 49 -3.213 26.632 -12.602 1.00 51.12 H new ATOM 0 HG3 ARG A 49 -1.470 26.756 -12.466 1.00 51.12 H new ATOM 0 HD2 ARG A 49 -3.086 27.363 -14.975 1.00 22.53 H new ATOM 0 HD3 ARG A 49 -2.440 28.563 -13.873 1.00 22.53 H new ATOM 0 HE ARG A 49 -0.417 26.727 -14.957 1.00 64.14 H new ATOM 0 HH11 ARG A 49 -2.198 29.747 -15.372 1.00 71.52 H new ATOM 0 HH12 ARG A 49 -0.974 30.459 -16.428 1.00 71.52 H new ATOM 0 HH21 ARG A 49 1.152 27.647 -16.315 1.00 63.11 H new ATOM 0 HH22 ARG A 49 0.915 29.275 -16.960 1.00 63.11 H new ATOM 732 N ILE A 50 -1.814 21.816 -12.732 1.00 45.20 N ATOM 733 CA ILE A 50 -1.773 20.445 -13.228 1.00 24.22 C ATOM 734 C ILE A 50 -3.155 19.984 -13.681 1.00 32.02 C ATOM 735 O ILE A 50 -3.277 19.077 -14.505 1.00 4.22 O ATOM 736 CB ILE A 50 -1.247 19.474 -12.156 1.00 43.24 C ATOM 737 CG1 ILE A 50 -1.974 19.700 -10.829 1.00 33.24 C ATOM 738 CG2 ILE A 50 0.255 19.645 -11.978 1.00 11.30 C ATOM 739 CD1 ILE A 50 -1.798 18.567 -9.842 1.00 33.13 C ATOM 0 H ILE A 50 -2.312 21.931 -11.849 1.00 45.20 H new ATOM 0 HA ILE A 50 -1.092 20.437 -14.079 1.00 24.22 H new ATOM 0 HB ILE A 50 -1.441 18.453 -12.486 1.00 43.24 H new ATOM 0 HG12 ILE A 50 -1.611 20.623 -10.378 1.00 33.24 H new ATOM 0 HG13 ILE A 50 -3.037 19.838 -11.026 1.00 33.24 H new ATOM 0 HG21 ILE A 50 0.612 18.952 -11.217 1.00 11.30 H new ATOM 0 HG22 ILE A 50 0.759 19.439 -12.922 1.00 11.30 H new ATOM 0 HG23 ILE A 50 0.471 20.667 -11.668 1.00 11.30 H new ATOM 0 HD11 ILE A 50 -2.341 18.796 -8.925 1.00 33.13 H new ATOM 0 HD12 ILE A 50 -2.187 17.645 -10.273 1.00 33.13 H new ATOM 0 HD13 ILE A 50 -0.739 18.443 -9.616 1.00 33.13 H new ATOM 751 N TRP A 51 -4.190 20.615 -13.139 1.00 65.10 N ATOM 752 CA TRP A 51 -5.563 20.270 -13.489 1.00 64.31 C ATOM 753 C TRP A 51 -6.118 21.233 -14.533 1.00 21.13 C ATOM 754 O TRP A 51 -5.668 22.372 -14.661 1.00 63.40 O ATOM 755 CB TRP A 51 -6.449 20.286 -12.242 1.00 25.32 C ATOM 756 CG TRP A 51 -6.122 19.192 -11.268 1.00 35.44 C ATOM 757 CD1 TRP A 51 -5.507 19.331 -10.056 1.00 65.11 C ATOM 758 CD2 TRP A 51 -6.393 17.796 -11.424 1.00 50.02 C ATOM 759 NE1 TRP A 51 -5.378 18.105 -9.452 1.00 72.11 N ATOM 760 CE2 TRP A 51 -5.914 17.146 -10.269 1.00 35.13 C ATOM 761 CE3 TRP A 51 -6.995 17.031 -12.428 1.00 1.24 C ATOM 762 CZ2 TRP A 51 -6.019 15.770 -10.094 1.00 0.23 C ATOM 763 CZ3 TRP A 51 -7.097 15.664 -12.250 1.00 32.24 C ATOM 764 CH2 TRP A 51 -6.612 15.044 -11.090 1.00 32.35 C ATOM 0 H TRP A 51 -4.105 21.368 -12.456 1.00 65.10 H new ATOM 0 HA TRP A 51 -5.561 19.266 -13.913 1.00 64.31 H new ATOM 0 HB2 TRP A 51 -6.346 21.250 -11.744 1.00 25.32 H new ATOM 0 HB3 TRP A 51 -7.492 20.194 -12.545 1.00 25.32 H new ATOM 0 HD1 TRP A 51 -5.172 20.267 -9.635 1.00 65.11 H new ATOM 0 HE1 TRP A 51 -4.951 17.936 -8.541 1.00 72.11 H new ATOM 0 HE3 TRP A 51 -7.373 17.499 -13.325 1.00 1.24 H new ATOM 0 HZ2 TRP A 51 -5.645 15.291 -9.201 1.00 0.23 H new ATOM 0 HZ3 TRP A 51 -7.559 15.062 -13.019 1.00 32.24 H new ATOM 0 HH2 TRP A 51 -6.708 13.974 -10.981 1.00 32.35 H new ATOM 775 N PRO A 52 -7.116 20.768 -15.298 1.00 33.22 N ATOM 776 CA PRO A 52 -7.755 21.573 -16.343 1.00 11.42 C ATOM 777 C PRO A 52 -8.592 22.711 -15.769 1.00 61.34 C ATOM 778 O PRO A 52 -8.912 23.674 -16.467 1.00 42.35 O ATOM 779 CB PRO A 52 -8.648 20.567 -17.072 1.00 73.34 C ATOM 780 CG PRO A 52 -8.932 19.510 -16.060 1.00 72.40 C ATOM 781 CD PRO A 52 -7.702 19.419 -15.200 1.00 33.43 C ATOM 0 HA PRO A 52 -7.022 22.057 -16.988 1.00 11.42 H new ATOM 0 HB2 PRO A 52 -9.567 21.036 -17.424 1.00 73.34 H new ATOM 0 HB3 PRO A 52 -8.146 20.153 -17.947 1.00 73.34 H new ATOM 0 HG2 PRO A 52 -9.807 19.766 -15.463 1.00 72.40 H new ATOM 0 HG3 PRO A 52 -9.143 18.555 -16.542 1.00 72.40 H new ATOM 0 HD2 PRO A 52 -7.950 19.162 -14.170 1.00 33.43 H new ATOM 0 HD3 PRO A 52 -7.014 18.655 -15.562 1.00 33.43 H new ATOM 789 N LYS A 53 -8.944 22.594 -14.493 1.00 42.35 N ATOM 790 CA LYS A 53 -9.744 23.613 -13.823 1.00 54.32 C ATOM 791 C LYS A 53 -8.925 24.878 -13.585 1.00 33.53 C ATOM 792 O LYS A 53 -9.371 25.984 -13.891 1.00 74.30 O ATOM 793 CB LYS A 53 -10.276 23.079 -12.490 1.00 22.44 C ATOM 794 CG LYS A 53 -11.621 23.663 -12.096 1.00 55.12 C ATOM 795 CD LYS A 53 -12.407 22.705 -11.215 1.00 65.22 C ATOM 796 CE LYS A 53 -12.858 21.477 -11.992 1.00 22.10 C ATOM 797 NZ LYS A 53 -13.860 20.678 -11.233 1.00 32.33 N1+ ATOM 0 H LYS A 53 -8.688 21.803 -13.902 1.00 42.35 H new ATOM 0 HA LYS A 53 -10.585 23.862 -14.470 1.00 54.32 H new ATOM 0 HB2 LYS A 53 -10.364 21.994 -12.552 1.00 22.44 H new ATOM 0 HB3 LYS A 53 -9.551 23.296 -11.706 1.00 22.44 H new ATOM 0 HG2 LYS A 53 -11.470 24.604 -11.567 1.00 55.12 H new ATOM 0 HG3 LYS A 53 -12.197 23.890 -12.993 1.00 55.12 H new ATOM 0 HD2 LYS A 53 -11.791 22.397 -10.370 1.00 65.22 H new ATOM 0 HD3 LYS A 53 -13.277 23.217 -10.804 1.00 65.22 H new ATOM 0 HE2 LYS A 53 -13.287 21.787 -12.945 1.00 22.10 H new ATOM 0 HE3 LYS A 53 -11.993 20.854 -12.220 1.00 22.10 H new ATOM 0 HZ1 LYS A 53 -14.142 19.850 -11.796 1.00 32.33 H new ATOM 0 HZ2 LYS A 53 -13.442 20.360 -10.335 1.00 32.33 H new ATOM 0 HZ3 LYS A 53 -14.696 21.265 -11.037 1.00 32.33 H new ATOM 811 N ASP A 54 -7.726 24.707 -13.041 1.00 52.15 N ATOM 812 CA ASP A 54 -6.843 25.835 -12.765 1.00 1.22 C ATOM 813 C ASP A 54 -6.395 26.504 -14.061 1.00 22.44 C ATOM 814 O ASP A 54 -6.186 27.716 -14.107 1.00 3.21 O ATOM 815 CB ASP A 54 -5.622 25.372 -11.968 1.00 23.13 C ATOM 816 CG ASP A 54 -6.003 24.719 -10.653 1.00 24.34 C ATOM 817 OD1 ASP A 54 -6.943 25.213 -9.996 1.00 70.21 O1- ATOM 818 OD2 ASP A 54 -5.361 23.714 -10.282 1.00 52.31 O ATOM 0 H ASP A 54 -7.342 23.798 -12.782 1.00 52.15 H new ATOM 0 HA ASP A 54 -7.399 26.563 -12.174 1.00 1.22 H new ATOM 0 HB2 ASP A 54 -5.046 24.667 -12.567 1.00 23.13 H new ATOM 0 HB3 ASP A 54 -4.974 26.226 -11.772 1.00 23.13 H new ATOM 823 N LYS A 55 -6.248 25.707 -15.113 1.00 0.11 N ATOM 824 CA LYS A 55 -5.825 26.220 -16.411 1.00 71.30 C ATOM 825 C LYS A 55 -6.777 27.306 -16.902 1.00 30.04 C ATOM 826 O LYS A 55 -6.344 28.341 -17.406 1.00 33.44 O ATOM 827 CB LYS A 55 -5.756 25.083 -17.434 1.00 4.34 C ATOM 828 CG LYS A 55 -4.721 25.306 -18.521 1.00 61.13 C ATOM 829 CD LYS A 55 -4.391 24.014 -19.251 1.00 32.24 C ATOM 830 CE LYS A 55 -3.021 24.080 -19.909 1.00 73.20 C ATOM 831 NZ LYS A 55 -3.078 24.737 -21.243 1.00 23.02 N1+ ATOM 0 H LYS A 55 -6.416 24.701 -15.092 1.00 0.11 H new ATOM 0 HA LYS A 55 -4.833 26.657 -16.297 1.00 71.30 H new ATOM 0 HB2 LYS A 55 -5.531 24.152 -16.915 1.00 4.34 H new ATOM 0 HB3 LYS A 55 -6.736 24.961 -17.896 1.00 4.34 H new ATOM 0 HG2 LYS A 55 -5.093 26.042 -19.233 1.00 61.13 H new ATOM 0 HG3 LYS A 55 -3.813 25.718 -18.081 1.00 61.13 H new ATOM 0 HD2 LYS A 55 -4.419 23.181 -18.549 1.00 32.24 H new ATOM 0 HD3 LYS A 55 -5.150 23.818 -20.008 1.00 32.24 H new ATOM 0 HE2 LYS A 55 -2.334 24.627 -19.264 1.00 73.20 H new ATOM 0 HE3 LYS A 55 -2.621 23.072 -20.017 1.00 73.20 H new ATOM 0 HZ1 LYS A 55 -2.125 24.762 -21.658 1.00 23.02 H new ATOM 0 HZ2 LYS A 55 -3.714 24.201 -21.867 1.00 23.02 H new ATOM 0 HZ3 LYS A 55 -3.435 25.708 -21.137 1.00 23.02 H new ATOM 845 N ARG A 56 -8.074 27.060 -16.752 1.00 42.23 N ATOM 846 CA ARG A 56 -9.087 28.018 -17.181 1.00 60.15 C ATOM 847 C ARG A 56 -8.931 29.343 -16.441 1.00 33.12 C ATOM 848 O ARG A 56 -9.316 30.395 -16.947 1.00 23.12 O ATOM 849 CB ARG A 56 -10.488 27.451 -16.944 1.00 63.23 C ATOM 850 CG ARG A 56 -10.663 26.027 -17.447 1.00 4.43 C ATOM 851 CD ARG A 56 -12.049 25.810 -18.033 1.00 71.40 C ATOM 852 NE ARG A 56 -12.187 24.487 -18.637 1.00 11.52 N ATOM 853 CZ ARG A 56 -13.349 23.975 -19.027 1.00 41.21 C ATOM 854 NH1 ARG A 56 -14.467 24.671 -18.879 1.00 51.32 N1+ ATOM 855 NH2 ARG A 56 -13.393 22.765 -19.568 1.00 63.40 N ATOM 0 H ARG A 56 -8.448 26.207 -16.337 1.00 42.23 H new ATOM 0 HA ARG A 56 -8.951 28.199 -18.247 1.00 60.15 H new ATOM 0 HB2 ARG A 56 -10.706 27.479 -15.876 1.00 63.23 H new ATOM 0 HB3 ARG A 56 -11.218 28.093 -17.436 1.00 63.23 H new ATOM 0 HG2 ARG A 56 -9.909 25.812 -18.204 1.00 4.43 H new ATOM 0 HG3 ARG A 56 -10.500 25.328 -16.627 1.00 4.43 H new ATOM 0 HD2 ARG A 56 -12.797 25.930 -17.249 1.00 71.40 H new ATOM 0 HD3 ARG A 56 -12.249 26.574 -18.784 1.00 71.40 H new ATOM 0 HE ARG A 56 -11.345 23.926 -18.766 1.00 11.52 H new ATOM 0 HH11 ARG A 56 -14.437 25.603 -18.465 1.00 51.32 H new ATOM 0 HH12 ARG A 56 -15.358 24.275 -19.179 1.00 51.32 H new ATOM 0 HH21 ARG A 56 -12.534 22.227 -19.685 1.00 63.40 H new ATOM 0 HH22 ARG A 56 -14.286 22.372 -19.867 1.00 63.40 H new ATOM 869 N GLU A 57 -8.364 29.281 -15.240 1.00 1.14 N ATOM 870 CA GLU A 57 -8.158 30.476 -14.431 1.00 73.50 C ATOM 871 C GLU A 57 -6.825 31.137 -14.766 1.00 75.12 C ATOM 872 O GLU A 57 -6.629 32.328 -14.520 1.00 65.11 O ATOM 873 CB GLU A 57 -8.206 30.125 -12.942 1.00 24.12 C ATOM 874 CG GLU A 57 -9.359 29.208 -12.570 1.00 62.23 C ATOM 875 CD GLU A 57 -9.690 29.258 -11.091 1.00 4.11 C ATOM 876 OE1 GLU A 57 -9.336 30.261 -10.437 1.00 2.34 O ATOM 877 OE2 GLU A 57 -10.303 28.294 -10.588 1.00 34.10 O1- ATOM 0 H GLU A 57 -8.040 28.417 -14.806 1.00 1.14 H new ATOM 0 HA GLU A 57 -8.959 31.179 -14.657 1.00 73.50 H new ATOM 0 HB2 GLU A 57 -7.268 29.648 -12.659 1.00 24.12 H new ATOM 0 HB3 GLU A 57 -8.283 31.045 -12.363 1.00 24.12 H new ATOM 0 HG2 GLU A 57 -10.241 29.488 -13.146 1.00 62.23 H new ATOM 0 HG3 GLU A 57 -9.109 28.184 -12.848 1.00 62.23 H new ATOM 884 N LYS A 58 -5.908 30.357 -15.328 1.00 50.53 N ATOM 885 CA LYS A 58 -4.592 30.864 -15.699 1.00 42.02 C ATOM 886 C LYS A 58 -3.872 31.445 -14.486 1.00 73.23 C ATOM 887 O LYS A 58 -3.321 32.544 -14.548 1.00 73.04 O ATOM 888 CB LYS A 58 -4.723 31.931 -16.788 1.00 61.50 C ATOM 889 CG LYS A 58 -5.285 31.399 -18.096 1.00 44.31 C ATOM 890 CD LYS A 58 -4.179 30.962 -19.042 1.00 22.35 C ATOM 891 CE LYS A 58 -3.857 29.485 -18.876 1.00 42.41 C ATOM 892 NZ LYS A 58 -2.870 29.017 -19.889 1.00 3.31 N1+ ATOM 0 H LYS A 58 -6.052 29.369 -15.537 1.00 50.53 H new ATOM 0 HA LYS A 58 -4.004 30.031 -16.084 1.00 42.02 H new ATOM 0 HB2 LYS A 58 -5.367 32.732 -16.425 1.00 61.50 H new ATOM 0 HB3 LYS A 58 -3.743 32.370 -16.975 1.00 61.50 H new ATOM 0 HG2 LYS A 58 -5.945 30.556 -17.893 1.00 44.31 H new ATOM 0 HG3 LYS A 58 -5.890 32.170 -18.573 1.00 44.31 H new ATOM 0 HD2 LYS A 58 -4.481 31.157 -20.071 1.00 22.35 H new ATOM 0 HD3 LYS A 58 -3.283 31.554 -18.855 1.00 22.35 H new ATOM 0 HE2 LYS A 58 -3.462 29.309 -17.875 1.00 42.41 H new ATOM 0 HE3 LYS A 58 -4.773 28.901 -18.964 1.00 42.41 H new ATOM 0 HZ1 LYS A 58 -2.676 28.006 -19.743 1.00 3.31 H new ATOM 0 HZ2 LYS A 58 -3.257 29.161 -20.843 1.00 3.31 H new ATOM 0 HZ3 LYS A 58 -1.987 29.557 -19.788 1.00 3.31 H new ATOM 906 N VAL A 59 -3.881 30.701 -13.385 1.00 2.35 N ATOM 907 CA VAL A 59 -3.226 31.140 -12.160 1.00 3.13 C ATOM 908 C VAL A 59 -2.509 29.984 -11.473 1.00 32.04 C ATOM 909 O VAL A 59 -3.124 28.971 -11.137 1.00 24.43 O ATOM 910 CB VAL A 59 -4.235 31.762 -11.176 1.00 0.14 C ATOM 911 CG1 VAL A 59 -5.365 30.786 -10.885 1.00 75.04 C ATOM 912 CG2 VAL A 59 -3.538 32.181 -9.891 1.00 61.33 C ATOM 0 H VAL A 59 -4.335 29.790 -13.317 1.00 2.35 H new ATOM 0 HA VAL A 59 -2.495 31.896 -12.447 1.00 3.13 H new ATOM 0 HB VAL A 59 -4.664 32.652 -11.636 1.00 0.14 H new ATOM 0 HG11 VAL A 59 -6.069 31.241 -10.188 1.00 75.04 H new ATOM 0 HG12 VAL A 59 -5.881 30.540 -11.813 1.00 75.04 H new ATOM 0 HG13 VAL A 59 -4.956 29.877 -10.445 1.00 75.04 H new ATOM 0 HG21 VAL A 59 -4.266 32.618 -9.208 1.00 61.33 H new ATOM 0 HG22 VAL A 59 -3.081 31.309 -9.424 1.00 61.33 H new ATOM 0 HG23 VAL A 59 -2.767 32.917 -10.119 1.00 61.33 H new ATOM 922 N ASP A 60 -1.207 30.143 -11.265 1.00 14.15 N ATOM 923 CA ASP A 60 -0.406 29.112 -10.617 1.00 22.51 C ATOM 924 C ASP A 60 -0.783 28.975 -9.145 1.00 13.20 C ATOM 925 O ASP A 60 -0.716 29.943 -8.386 1.00 44.21 O ATOM 926 CB ASP A 60 1.084 29.436 -10.747 1.00 60.44 C ATOM 927 CG ASP A 60 1.569 29.361 -12.180 1.00 44.41 C ATOM 928 OD1 ASP A 60 0.723 29.418 -13.096 1.00 45.21 O ATOM 929 OD2 ASP A 60 2.796 29.246 -12.387 1.00 43.53 O1- ATOM 0 H ASP A 60 -0.684 30.976 -11.536 1.00 14.15 H new ATOM 0 HA ASP A 60 -0.608 28.164 -11.115 1.00 22.51 H new ATOM 0 HB2 ASP A 60 1.271 30.436 -10.355 1.00 60.44 H new ATOM 0 HB3 ASP A 60 1.659 28.741 -10.135 1.00 60.44 H new ATOM 934 N ARG A 61 -1.178 27.771 -8.750 1.00 3.03 N ATOM 935 CA ARG A 61 -1.568 27.510 -7.369 1.00 14.00 C ATOM 936 C ARG A 61 -0.674 26.442 -6.744 1.00 1.23 C ATOM 937 O ARG A 61 -0.087 25.619 -7.447 1.00 63.34 O ATOM 938 CB ARG A 61 -3.030 27.065 -7.305 1.00 5.22 C ATOM 939 CG ARG A 61 -3.978 27.979 -8.066 1.00 53.15 C ATOM 940 CD ARG A 61 -5.003 28.616 -7.140 1.00 54.13 C ATOM 941 NE ARG A 61 -6.323 28.700 -7.760 1.00 11.11 N ATOM 942 CZ ARG A 61 -7.152 27.666 -7.866 1.00 44.10 C ATOM 943 NH1 ARG A 61 -6.798 26.478 -7.397 1.00 75.50 N1+ ATOM 944 NH2 ARG A 61 -8.336 27.821 -8.442 1.00 12.20 N ATOM 0 H ARG A 61 -1.237 26.960 -9.366 1.00 3.03 H new ATOM 0 HA ARG A 61 -1.451 28.435 -6.804 1.00 14.00 H new ATOM 0 HB2 ARG A 61 -3.112 26.055 -7.707 1.00 5.22 H new ATOM 0 HB3 ARG A 61 -3.342 27.019 -6.262 1.00 5.22 H new ATOM 0 HG2 ARG A 61 -3.407 28.759 -8.570 1.00 53.15 H new ATOM 0 HG3 ARG A 61 -4.491 27.409 -8.841 1.00 53.15 H new ATOM 0 HD2 ARG A 61 -5.071 28.035 -6.220 1.00 54.13 H new ATOM 0 HD3 ARG A 61 -4.669 29.616 -6.862 1.00 54.13 H new ATOM 0 HE ARG A 61 -6.625 29.601 -8.132 1.00 11.11 H new ATOM 0 HH11 ARG A 61 -5.888 26.355 -6.953 1.00 75.50 H new ATOM 0 HH12 ARG A 61 -7.436 25.686 -7.480 1.00 75.50 H new ATOM 0 HH21 ARG A 61 -8.611 28.734 -8.804 1.00 12.20 H new ATOM 0 HH22 ARG A 61 -8.972 27.027 -8.523 1.00 12.20 H new ATOM 958 N CYS A 62 -0.575 26.462 -5.419 1.00 42.04 N ATOM 959 CA CYS A 62 0.247 25.498 -4.698 1.00 0.35 C ATOM 960 C CYS A 62 -0.233 24.073 -4.958 1.00 41.03 C ATOM 961 O CYS A 62 -1.417 23.768 -4.813 1.00 41.35 O ATOM 962 CB CYS A 62 0.217 25.793 -3.198 1.00 62.15 C ATOM 963 SG CYS A 62 1.003 24.507 -2.173 1.00 73.51 S ATOM 0 H CYS A 62 -1.055 27.136 -4.822 1.00 42.04 H new ATOM 0 HA CYS A 62 1.272 25.589 -5.059 1.00 0.35 H new ATOM 0 HB2 CYS A 62 0.717 26.744 -3.015 1.00 62.15 H new ATOM 0 HB3 CYS A 62 -0.819 25.912 -2.882 1.00 62.15 H new ATOM 968 N TYR A 63 0.696 23.204 -5.343 1.00 45.52 N ATOM 969 CA TYR A 63 0.369 21.811 -5.625 1.00 14.20 C ATOM 970 C TYR A 63 1.422 20.875 -5.040 1.00 21.05 C ATOM 971 O TYR A 63 2.570 21.267 -4.834 1.00 3.33 O ATOM 972 CB TYR A 63 0.253 21.588 -7.134 1.00 45.41 C ATOM 973 CG TYR A 63 1.587 21.576 -7.848 1.00 52.45 C ATOM 974 CD1 TYR A 63 2.323 20.404 -7.965 1.00 1.01 C ATOM 975 CD2 TYR A 63 2.108 22.738 -8.405 1.00 72.13 C ATOM 976 CE1 TYR A 63 3.543 20.390 -8.615 1.00 53.34 C ATOM 977 CE2 TYR A 63 3.325 22.731 -9.060 1.00 13.22 C ATOM 978 CZ TYR A 63 4.039 21.556 -9.161 1.00 70.24 C ATOM 979 OH TYR A 63 5.251 21.544 -9.812 1.00 43.32 O ATOM 0 H TYR A 63 1.681 23.440 -5.467 1.00 45.52 H new ATOM 0 HA TYR A 63 -0.590 21.587 -5.157 1.00 14.20 H new ATOM 0 HB2 TYR A 63 -0.255 20.641 -7.315 1.00 45.41 H new ATOM 0 HB3 TYR A 63 -0.372 22.372 -7.562 1.00 45.41 H new ATOM 0 HD1 TYR A 63 1.936 19.489 -7.541 1.00 1.01 H new ATOM 0 HD2 TYR A 63 1.553 23.661 -8.325 1.00 72.13 H new ATOM 0 HE1 TYR A 63 4.105 19.471 -8.695 1.00 53.34 H new ATOM 0 HE2 TYR A 63 3.715 23.642 -9.491 1.00 13.22 H new ATOM 0 HH TYR A 63 5.456 22.445 -10.139 1.00 43.32 H new ATOM 989 N ILE A 64 1.020 19.636 -4.775 1.00 55.33 N ATOM 990 CA ILE A 64 1.928 18.643 -4.216 1.00 5.43 C ATOM 991 C ILE A 64 1.625 17.251 -4.761 1.00 12.54 C ATOM 992 O ILE A 64 0.469 16.826 -4.801 1.00 4.15 O ATOM 993 CB ILE A 64 1.847 18.609 -2.678 1.00 2.33 C ATOM 994 CG1 ILE A 64 2.214 19.975 -2.096 1.00 75.43 C ATOM 995 CG2 ILE A 64 2.763 17.527 -2.123 1.00 44.01 C ATOM 996 CD1 ILE A 64 2.136 20.029 -0.586 1.00 11.12 C ATOM 0 H ILE A 64 0.072 19.297 -4.939 1.00 55.33 H new ATOM 0 HA ILE A 64 2.935 18.935 -4.513 1.00 5.43 H new ATOM 0 HB ILE A 64 0.823 18.375 -2.388 1.00 2.33 H new ATOM 0 HG12 ILE A 64 3.225 20.234 -2.409 1.00 75.43 H new ATOM 0 HG13 ILE A 64 1.548 20.730 -2.513 1.00 75.43 H new ATOM 0 HG21 ILE A 64 2.695 17.515 -1.035 1.00 44.01 H new ATOM 0 HG22 ILE A 64 2.460 16.557 -2.516 1.00 44.01 H new ATOM 0 HG23 ILE A 64 3.791 17.733 -2.420 1.00 44.01 H new ATOM 0 HD11 ILE A 64 2.409 21.027 -0.243 1.00 11.12 H new ATOM 0 HD12 ILE A 64 1.119 19.801 -0.266 1.00 11.12 H new ATOM 0 HD13 ILE A 64 2.823 19.298 -0.160 1.00 11.12 H new ATOM 1008 N CYS A 65 2.669 16.545 -5.179 1.00 21.21 N ATOM 1009 CA CYS A 65 2.516 15.201 -5.721 1.00 73.21 C ATOM 1010 C CYS A 65 3.491 14.232 -5.057 1.00 10.41 C ATOM 1011 O CYS A 65 4.433 14.648 -4.383 1.00 53.41 O ATOM 1012 CB CYS A 65 2.740 15.208 -7.235 1.00 24.12 C ATOM 1013 SG CYS A 65 1.518 16.191 -8.161 1.00 3.43 S ATOM 0 H CYS A 65 3.631 16.882 -5.153 1.00 21.21 H new ATOM 0 HA CYS A 65 1.499 14.867 -5.513 1.00 73.21 H new ATOM 0 HB2 CYS A 65 3.737 15.598 -7.443 1.00 24.12 H new ATOM 0 HB3 CYS A 65 2.717 14.181 -7.600 1.00 24.12 H new ATOM 1018 N ASN A 66 3.257 12.939 -5.251 1.00 44.32 N ATOM 1019 CA ASN A 66 4.113 11.910 -4.673 1.00 53.41 C ATOM 1020 C ASN A 66 5.390 11.742 -5.490 1.00 40.54 C ATOM 1021 O ASN A 66 5.479 12.209 -6.626 1.00 42.44 O ATOM 1022 CB ASN A 66 3.365 10.578 -4.593 1.00 4.34 C ATOM 1023 CG ASN A 66 2.985 10.047 -5.962 1.00 53.40 C ATOM 1024 OD1 ASN A 66 2.950 10.792 -6.942 1.00 23.11 O ATOM 1025 ND2 ASN A 66 2.698 8.753 -6.036 1.00 12.22 N ATOM 0 H ASN A 66 2.480 12.578 -5.805 1.00 44.32 H new ATOM 0 HA ASN A 66 4.386 12.225 -3.666 1.00 53.41 H new ATOM 0 HB2 ASN A 66 3.988 9.844 -4.082 1.00 4.34 H new ATOM 0 HB3 ASN A 66 2.464 10.705 -3.992 1.00 4.34 H new ATOM 0 HD21 ASN A 66 2.436 8.339 -6.931 1.00 12.22 H new ATOM 0 HD22 ASN A 66 2.740 8.173 -5.198 1.00 12.22 H new ATOM 1032 N ASN A 67 6.377 11.070 -4.905 1.00 11.55 N ATOM 1033 CA ASN A 67 7.649 10.839 -5.580 1.00 15.23 C ATOM 1034 C ASN A 67 7.441 10.090 -6.893 1.00 64.24 C ATOM 1035 O ASN A 67 8.201 10.267 -7.844 1.00 61.44 O ATOM 1036 CB ASN A 67 8.595 10.048 -4.673 1.00 20.14 C ATOM 1037 CG ASN A 67 8.110 8.633 -4.427 1.00 74.45 C ATOM 1038 OD1 ASN A 67 8.305 7.744 -5.257 1.00 73.43 O ATOM 1039 ND2 ASN A 67 7.474 8.416 -3.282 1.00 24.13 N ATOM 0 H ASN A 67 6.320 10.676 -3.966 1.00 11.55 H new ATOM 0 HA ASN A 67 8.095 11.808 -5.802 1.00 15.23 H new ATOM 0 HB2 ASN A 67 9.586 10.016 -5.126 1.00 20.14 H new ATOM 0 HB3 ASN A 67 8.697 10.565 -3.719 1.00 20.14 H new ATOM 0 HD21 ASN A 67 7.125 7.483 -3.061 1.00 24.13 H new ATOM 0 HD22 ASN A 67 7.334 9.182 -2.623 1.00 24.13 H new ATOM 1046 N GLU A 68 6.407 9.258 -6.934 1.00 2.34 N ATOM 1047 CA GLU A 68 6.099 8.482 -8.131 1.00 64.21 C ATOM 1048 C GLU A 68 5.390 9.344 -9.171 1.00 23.15 C ATOM 1049 O GLU A 68 5.205 8.932 -10.316 1.00 62.10 O ATOM 1050 CB GLU A 68 5.230 7.275 -7.775 1.00 13.03 C ATOM 1051 CG GLU A 68 5.710 6.522 -6.547 1.00 32.42 C ATOM 1052 CD GLU A 68 5.163 5.109 -6.478 1.00 43.55 C ATOM 1053 OE1 GLU A 68 5.135 4.432 -7.527 1.00 63.23 O1- ATOM 1054 OE2 GLU A 68 4.762 4.680 -5.375 1.00 12.11 O ATOM 0 H GLU A 68 5.768 9.103 -6.154 1.00 2.34 H new ATOM 0 HA GLU A 68 7.039 8.130 -8.556 1.00 64.21 H new ATOM 0 HB2 GLU A 68 4.207 7.611 -7.608 1.00 13.03 H new ATOM 0 HB3 GLU A 68 5.206 6.592 -8.624 1.00 13.03 H new ATOM 0 HG2 GLU A 68 6.799 6.486 -6.550 1.00 32.42 H new ATOM 0 HG3 GLU A 68 5.412 7.067 -5.652 1.00 32.42 H new ATOM 1061 N LYS A 69 4.993 10.546 -8.763 1.00 71.44 N ATOM 1062 CA LYS A 69 4.304 11.469 -9.658 1.00 40.30 C ATOM 1063 C LYS A 69 3.060 10.820 -10.254 1.00 12.13 C ATOM 1064 O LYS A 69 2.647 11.150 -11.367 1.00 32.33 O ATOM 1065 CB LYS A 69 5.243 11.922 -10.777 1.00 41.01 C ATOM 1066 CG LYS A 69 6.171 13.055 -10.372 1.00 21.00 C ATOM 1067 CD LYS A 69 6.773 13.744 -11.585 1.00 71.15 C ATOM 1068 CE LYS A 69 8.122 14.366 -11.261 1.00 4.11 C ATOM 1069 NZ LYS A 69 8.700 15.080 -12.433 1.00 61.00 N1+ ATOM 0 H LYS A 69 5.137 10.903 -7.818 1.00 71.44 H new ATOM 0 HA LYS A 69 3.996 12.338 -9.077 1.00 40.30 H new ATOM 0 HB2 LYS A 69 5.842 11.072 -11.103 1.00 41.01 H new ATOM 0 HB3 LYS A 69 4.648 12.240 -11.633 1.00 41.01 H new ATOM 0 HG2 LYS A 69 5.620 13.782 -9.776 1.00 21.00 H new ATOM 0 HG3 LYS A 69 6.969 12.665 -9.741 1.00 21.00 H new ATOM 0 HD2 LYS A 69 6.889 13.023 -12.394 1.00 71.15 H new ATOM 0 HD3 LYS A 69 6.091 14.516 -11.941 1.00 71.15 H new ATOM 0 HE2 LYS A 69 8.010 15.063 -10.430 1.00 4.11 H new ATOM 0 HE3 LYS A 69 8.811 13.588 -10.934 1.00 4.11 H new ATOM 0 HZ1 LYS A 69 9.619 15.490 -12.171 1.00 61.00 H new ATOM 0 HZ2 LYS A 69 8.831 14.410 -13.218 1.00 61.00 H new ATOM 0 HZ3 LYS A 69 8.054 15.839 -12.730 1.00 61.00 H new ATOM 1083 N THR A 70 2.461 9.898 -9.505 1.00 30.31 N ATOM 1084 CA THR A 70 1.263 9.205 -9.961 1.00 22.31 C ATOM 1085 C THR A 70 0.016 9.752 -9.274 1.00 43.33 C ATOM 1086 O THR A 70 -1.065 9.786 -9.864 1.00 43.31 O ATOM 1087 CB THR A 70 1.357 7.689 -9.698 1.00 53.45 C ATOM 1088 OG1 THR A 70 1.352 7.436 -8.288 1.00 5.25 O ATOM 1089 CG2 THR A 70 2.619 7.110 -10.317 1.00 43.40 C ATOM 0 H THR A 70 2.786 9.615 -8.581 1.00 30.31 H new ATOM 0 HA THR A 70 1.188 9.377 -11.035 1.00 22.31 H new ATOM 0 HB THR A 70 0.493 7.208 -10.157 1.00 53.45 H new ATOM 0 HG1 THR A 70 1.410 6.471 -8.129 1.00 5.25 H new ATOM 0 HG21 THR A 70 2.663 6.039 -10.118 1.00 43.40 H new ATOM 0 HG22 THR A 70 2.607 7.279 -11.394 1.00 43.40 H new ATOM 0 HG23 THR A 70 3.493 7.596 -9.883 1.00 43.40 H new ATOM 1097 N LEU A 71 0.174 10.179 -8.026 1.00 55.15 N ATOM 1098 CA LEU A 71 -0.941 10.726 -7.259 1.00 63.21 C ATOM 1099 C LEU A 71 -0.681 12.183 -6.887 1.00 74.32 C ATOM 1100 O LEU A 71 0.425 12.546 -6.487 1.00 71.24 O ATOM 1101 CB LEU A 71 -1.169 9.898 -5.993 1.00 51.23 C ATOM 1102 CG LEU A 71 -2.614 9.812 -5.500 1.00 34.13 C ATOM 1103 CD1 LEU A 71 -2.851 8.500 -4.767 1.00 32.00 C ATOM 1104 CD2 LEU A 71 -2.942 10.995 -4.601 1.00 23.13 C ATOM 0 H LEU A 71 1.062 10.157 -7.524 1.00 55.15 H new ATOM 0 HA LEU A 71 -1.835 10.682 -7.881 1.00 63.21 H new ATOM 0 HB2 LEU A 71 -0.807 8.886 -6.174 1.00 51.23 H new ATOM 0 HB3 LEU A 71 -0.558 10.317 -5.194 1.00 51.23 H new ATOM 0 HG LEU A 71 -3.276 9.845 -6.366 1.00 34.13 H new ATOM 0 HD11 LEU A 71 -3.885 8.457 -4.423 1.00 32.00 H new ATOM 0 HD12 LEU A 71 -2.658 7.666 -5.442 1.00 32.00 H new ATOM 0 HD13 LEU A 71 -2.181 8.436 -3.910 1.00 32.00 H new ATOM 0 HD21 LEU A 71 -3.974 10.917 -4.260 1.00 23.13 H new ATOM 0 HD22 LEU A 71 -2.274 10.994 -3.740 1.00 23.13 H new ATOM 0 HD23 LEU A 71 -2.813 11.923 -5.159 1.00 23.13 H new ATOM 1116 N CYS A 72 -1.710 13.014 -7.019 1.00 53.03 N ATOM 1117 CA CYS A 72 -1.595 14.430 -6.696 1.00 32.24 C ATOM 1118 C CYS A 72 -2.853 14.931 -5.991 1.00 44.23 C ATOM 1119 O CYS A 72 -3.891 14.266 -6.002 1.00 42.24 O ATOM 1120 CB CYS A 72 -1.351 15.247 -7.967 1.00 15.44 C ATOM 1121 SG CYS A 72 0.161 14.782 -8.870 1.00 43.01 S ATOM 0 H CYS A 72 -2.633 12.730 -7.348 1.00 53.03 H new ATOM 0 HA CYS A 72 -0.747 14.555 -6.023 1.00 32.24 H new ATOM 0 HB2 CYS A 72 -2.208 15.131 -8.631 1.00 15.44 H new ATOM 0 HB3 CYS A 72 -1.293 16.303 -7.702 1.00 15.44 H new ATOM 1126 N THR A 73 -2.755 16.107 -5.378 1.00 61.13 N ATOM 1127 CA THR A 73 -3.882 16.696 -4.668 1.00 22.22 C ATOM 1128 C THR A 73 -5.115 16.773 -5.561 1.00 44.15 C ATOM 1129 O THR A 73 -5.016 17.094 -6.746 1.00 61.12 O ATOM 1130 CB THR A 73 -3.545 18.107 -4.153 1.00 35.12 C ATOM 1131 OG1 THR A 73 -2.427 18.637 -4.871 1.00 31.14 O ATOM 1132 CG2 THR A 73 -3.231 18.080 -2.664 1.00 55.11 C ATOM 0 H THR A 73 -1.905 16.670 -5.360 1.00 61.13 H new ATOM 0 HA THR A 73 -4.094 16.048 -3.817 1.00 22.22 H new ATOM 0 HB THR A 73 -4.414 18.745 -4.313 1.00 35.12 H new ATOM 0 HG1 THR A 73 -2.221 19.535 -4.538 1.00 31.14 H new ATOM 0 HG21 THR A 73 -2.996 19.088 -2.323 1.00 55.11 H new ATOM 0 HG22 THR A 73 -4.095 17.704 -2.117 1.00 55.11 H new ATOM 0 HG23 THR A 73 -2.376 17.428 -2.484 1.00 55.11 H new ATOM 1140 N SER A 74 -6.276 16.479 -4.986 1.00 30.10 N ATOM 1141 CA SER A 74 -7.529 16.512 -5.731 1.00 62.43 C ATOM 1142 C SER A 74 -7.728 17.871 -6.397 1.00 35.40 C ATOM 1143 O SER A 74 -7.267 18.895 -5.894 1.00 60.23 O ATOM 1144 CB SER A 74 -8.707 16.208 -4.805 1.00 23.42 C ATOM 1145 OG SER A 74 -9.924 16.688 -5.350 1.00 21.12 O ATOM 0 H SER A 74 -6.375 16.215 -4.006 1.00 30.10 H new ATOM 0 HA SER A 74 -7.482 15.749 -6.508 1.00 62.43 H new ATOM 0 HB2 SER A 74 -8.777 15.132 -4.643 1.00 23.42 H new ATOM 0 HB3 SER A 74 -8.535 16.667 -3.831 1.00 23.42 H new ATOM 0 HG SER A 74 -10.661 16.479 -4.739 1.00 21.12 H new ATOM 1151 N VAL A 75 -8.418 17.869 -7.533 1.00 55.43 N ATOM 1152 CA VAL A 75 -8.681 19.101 -8.269 1.00 11.13 C ATOM 1153 C VAL A 75 -9.328 20.150 -7.371 1.00 25.41 C ATOM 1154 O VAL A 75 -9.144 21.350 -7.572 1.00 24.22 O ATOM 1155 CB VAL A 75 -9.594 18.846 -9.482 1.00 13.53 C ATOM 1156 CG1 VAL A 75 -10.985 18.432 -9.027 1.00 14.01 C ATOM 1157 CG2 VAL A 75 -9.662 20.081 -10.369 1.00 0.01 C ATOM 0 H VAL A 75 -8.805 17.029 -7.964 1.00 55.43 H new ATOM 0 HA VAL A 75 -7.718 19.472 -8.620 1.00 11.13 H new ATOM 0 HB VAL A 75 -9.170 18.029 -10.066 1.00 13.53 H new ATOM 0 HG11 VAL A 75 -11.616 18.256 -9.899 1.00 14.01 H new ATOM 0 HG12 VAL A 75 -10.918 17.518 -8.437 1.00 14.01 H new ATOM 0 HG13 VAL A 75 -11.420 19.225 -8.419 1.00 14.01 H new ATOM 0 HG21 VAL A 75 -10.312 19.882 -11.221 1.00 0.01 H new ATOM 0 HG22 VAL A 75 -10.061 20.919 -9.797 1.00 0.01 H new ATOM 0 HG23 VAL A 75 -8.662 20.328 -10.725 1.00 0.01 H new ATOM 1167 N MET A 76 -10.085 19.689 -6.383 1.00 43.31 N ATOM 1168 CA MET A 76 -10.759 20.588 -5.452 1.00 43.13 C ATOM 1169 C MET A 76 -10.549 20.136 -4.011 1.00 51.03 C ATOM 1170 O MET A 76 -10.552 20.950 -3.086 1.00 70.34 O ATOM 1171 CB MET A 76 -12.255 20.654 -5.766 1.00 71.42 C ATOM 1172 CG MET A 76 -12.585 21.512 -6.976 1.00 32.35 C ATOM 1173 SD MET A 76 -14.336 21.467 -7.402 1.00 71.52 S ATOM 1174 CE MET A 76 -14.848 23.109 -6.903 1.00 75.53 C ATOM 0 H MET A 76 -10.248 18.698 -6.205 1.00 43.31 H new ATOM 0 HA MET A 76 -10.327 21.582 -5.568 1.00 43.13 H new ATOM 0 HB2 MET A 76 -12.627 19.644 -5.935 1.00 71.42 H new ATOM 0 HB3 MET A 76 -12.783 21.047 -4.897 1.00 71.42 H new ATOM 0 HG2 MET A 76 -12.290 22.542 -6.777 1.00 32.35 H new ATOM 0 HG3 MET A 76 -11.999 21.171 -7.829 1.00 32.35 H new ATOM 0 HE1 MET A 76 -15.912 23.235 -7.104 1.00 75.53 H new ATOM 0 HE2 MET A 76 -14.662 23.240 -5.837 1.00 75.53 H new ATOM 0 HE3 MET A 76 -14.282 23.853 -7.464 1.00 75.53 H new