USER MOD reduce.3.24.130724 H: found=0, std=0, add=561, rem=0, adj=18 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= -0.281 K(o=0.57,f=-12!) USER MOD Set 1.2: A 70 THR OG1 : rot -160:sc= 0.855 USER MOD Set 2.1: A 30 SER OG : rot 121:sc= 0.838 USER MOD Set 2.2: A 33 GLN : amide:sc= -1.65! C(o=-0.81!,f=-4.8!) USER MOD Set 3.1: A 10 TYR OH : rot 180:sc= 0.793 USER MOD Set 3.2: A 12 TYR OH : rot 82:sc= 0.911 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0428 USER MOD Single : A 7 GLN : amide:sc= -0.0607 K(o=-0.061,f=-3.6!) USER MOD Single : A 11 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.12) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0917 K(o=-0.092,f=-11!) 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= 0.0746 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= 0.0634 USER MOD Single : A 41 THR OG1 : rot -28:sc= 0.288 USER MOD Single : A 45 HIS : no HD1:sc= -0.799 K(o=-0.8,f=-2.1) USER MOD Single : A 53 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0233) 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= -0.346 K(o=-0.35,f=-4.2!) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.0366 USER MOD Single : A 74 SER OG : rot 180:sc= 0.0428 USER MOD Single : A 76 MET CE :methyl 179:sc= 0 (180deg=-0.000219) USER MOD ----------------------------------------------------------------- ATOM 24 N PRO A 3 0.131 4.332 -3.160 1.00 22.24 N ATOM 25 CA PRO A 3 -0.070 5.779 -3.040 1.00 51.53 C ATOM 26 C PRO A 3 -1.475 6.130 -2.562 1.00 21.02 C ATOM 27 O PRO A 3 -2.456 5.527 -2.995 1.00 25.42 O ATOM 28 CB PRO A 3 0.154 6.287 -4.467 1.00 52.33 C ATOM 29 CG PRO A 3 -0.163 5.121 -5.339 1.00 61.01 C ATOM 30 CD PRO A 3 0.250 3.900 -4.563 1.00 71.24 C ATOM 0 HA PRO A 3 0.600 6.225 -2.305 1.00 51.53 H new ATOM 0 HB2 PRO A 3 -0.492 7.136 -4.691 1.00 52.33 H new ATOM 0 HB3 PRO A 3 1.181 6.621 -4.611 1.00 52.33 H new ATOM 0 HG2 PRO A 3 -1.226 5.090 -5.579 1.00 61.01 H new ATOM 0 HG3 PRO A 3 0.375 5.183 -6.285 1.00 61.01 H new ATOM 0 HD2 PRO A 3 -0.397 3.049 -4.778 1.00 71.24 H new ATOM 0 HD3 PRO A 3 1.268 3.595 -4.805 1.00 71.24 H new ATOM 38 N SER A 4 -1.563 7.110 -1.670 1.00 53.30 N ATOM 39 CA SER A 4 -2.848 7.541 -1.130 1.00 1.23 C ATOM 40 C SER A 4 -2.825 9.029 -0.794 1.00 70.21 C ATOM 41 O SER A 4 -1.813 9.704 -0.985 1.00 72.45 O ATOM 42 CB SER A 4 -3.198 6.730 0.117 1.00 45.22 C ATOM 43 OG SER A 4 -4.588 6.788 0.390 1.00 21.10 O ATOM 0 H SER A 4 -0.760 7.622 -1.305 1.00 53.30 H new ATOM 0 HA SER A 4 -3.610 7.371 -1.891 1.00 1.23 H new ATOM 0 HB2 SER A 4 -2.895 5.692 -0.023 1.00 45.22 H new ATOM 0 HB3 SER A 4 -2.640 7.112 0.972 1.00 45.22 H new ATOM 0 HG SER A 4 -4.786 6.260 1.191 1.00 21.10 H new ATOM 49 N ALA A 5 -3.948 9.532 -0.293 1.00 44.51 N ATOM 50 CA ALA A 5 -4.058 10.939 0.072 1.00 71.53 C ATOM 51 C ALA A 5 -2.976 11.333 1.072 1.00 64.50 C ATOM 52 O ALA A 5 -2.599 12.501 1.166 1.00 75.23 O ATOM 53 CB ALA A 5 -5.437 11.230 0.643 1.00 50.33 C ATOM 0 H ALA A 5 -4.794 8.986 -0.131 1.00 44.51 H new ATOM 0 HA ALA A 5 -3.917 11.535 -0.830 1.00 71.53 H new ATOM 0 HB1 ALA A 5 -5.505 12.284 0.911 1.00 50.33 H new ATOM 0 HB2 ALA A 5 -6.197 10.996 -0.103 1.00 50.33 H new ATOM 0 HB3 ALA A 5 -5.600 10.619 1.531 1.00 50.33 H new ATOM 59 N ASP A 6 -2.480 10.351 1.817 1.00 73.12 N ATOM 60 CA ASP A 6 -1.440 10.595 2.810 1.00 73.34 C ATOM 61 C ASP A 6 -0.110 10.923 2.137 1.00 50.31 C ATOM 62 O ASP A 6 0.720 11.635 2.697 1.00 61.44 O ATOM 63 CB ASP A 6 -1.278 9.376 3.720 1.00 32.21 C ATOM 64 CG ASP A 6 -0.699 9.738 5.073 1.00 10.24 C ATOM 65 OD1 ASP A 6 0.543 9.764 5.199 1.00 60.32 O1- ATOM 66 OD2 ASP A 6 -1.487 9.991 6.007 1.00 72.44 O ATOM 0 H ASP A 6 -2.781 9.379 1.752 1.00 73.12 H new ATOM 0 HA ASP A 6 -1.742 11.452 3.412 1.00 73.34 H new ATOM 0 HB2 ASP A 6 -2.248 8.898 3.859 1.00 32.21 H new ATOM 0 HB3 ASP A 6 -0.630 8.647 3.234 1.00 32.21 H new ATOM 71 N GLN A 7 0.081 10.398 0.930 1.00 61.34 N ATOM 72 CA GLN A 7 1.309 10.635 0.181 1.00 33.32 C ATOM 73 C GLN A 7 1.358 12.064 -0.347 1.00 30.12 C ATOM 74 O GLN A 7 2.435 12.629 -0.541 1.00 65.14 O ATOM 75 CB GLN A 7 1.422 9.646 -0.979 1.00 3.44 C ATOM 76 CG GLN A 7 2.004 8.299 -0.579 1.00 3.33 C ATOM 77 CD GLN A 7 3.512 8.338 -0.427 1.00 3.22 C ATOM 78 OE1 GLN A 7 4.189 9.155 -1.050 1.00 64.11 O ATOM 79 NE2 GLN A 7 4.046 7.449 0.403 1.00 43.14 N ATOM 0 H GLN A 7 -0.598 9.807 0.451 1.00 61.34 H new ATOM 0 HA GLN A 7 2.151 10.489 0.857 1.00 33.32 H new ATOM 0 HB2 GLN A 7 0.433 9.491 -1.410 1.00 3.44 H new ATOM 0 HB3 GLN A 7 2.045 10.084 -1.759 1.00 3.44 H new ATOM 0 HG2 GLN A 7 1.556 7.978 0.361 1.00 3.33 H new ATOM 0 HG3 GLN A 7 1.737 7.555 -1.329 1.00 3.33 H new ATOM 0 HE21 GLN A 7 3.446 6.790 0.899 1.00 43.14 H new ATOM 0 HE22 GLN A 7 5.056 7.425 0.544 1.00 43.14 H new ATOM 88 N VAL A 8 0.185 12.645 -0.577 1.00 11.23 N ATOM 89 CA VAL A 8 0.094 14.010 -1.082 1.00 70.32 C ATOM 90 C VAL A 8 -0.104 15.006 0.055 1.00 51.41 C ATOM 91 O VAL A 8 -0.636 16.097 -0.148 1.00 2.43 O ATOM 92 CB VAL A 8 -1.061 14.160 -2.089 1.00 23.21 C ATOM 93 CG1 VAL A 8 -0.779 13.359 -3.351 1.00 70.42 C ATOM 94 CG2 VAL A 8 -2.377 13.730 -1.458 1.00 21.21 C ATOM 0 H VAL A 8 -0.716 12.192 -0.422 1.00 11.23 H new ATOM 0 HA VAL A 8 1.036 14.223 -1.587 1.00 70.32 H new ATOM 0 HB VAL A 8 -1.143 15.211 -2.366 1.00 23.21 H new ATOM 0 HG11 VAL A 8 -1.607 13.478 -4.050 1.00 70.42 H new ATOM 0 HG12 VAL A 8 0.140 13.719 -3.813 1.00 70.42 H new ATOM 0 HG13 VAL A 8 -0.668 12.305 -3.096 1.00 70.42 H new ATOM 0 HG21 VAL A 8 -3.182 13.843 -2.184 1.00 21.21 H new ATOM 0 HG22 VAL A 8 -2.309 12.687 -1.150 1.00 21.21 H new ATOM 0 HG23 VAL A 8 -2.584 14.352 -0.587 1.00 21.21 H new ATOM 104 N ARG A 9 0.327 14.622 1.252 1.00 23.24 N ATOM 105 CA ARG A 9 0.197 15.479 2.422 1.00 13.23 C ATOM 106 C ARG A 9 1.207 16.623 2.374 1.00 52.15 C ATOM 107 O ARG A 9 1.993 16.730 1.433 1.00 24.40 O ATOM 108 CB ARG A 9 0.392 14.665 3.703 1.00 64.10 C ATOM 109 CG ARG A 9 -0.857 13.926 4.151 1.00 33.12 C ATOM 110 CD ARG A 9 -1.843 14.862 4.833 1.00 30.54 C ATOM 111 NE ARG A 9 -3.221 14.396 4.702 1.00 63.31 N ATOM 112 CZ ARG A 9 -4.236 14.900 5.394 1.00 44.51 C ATOM 113 NH1 ARG A 9 -4.030 15.883 6.259 1.00 13.12 N1+ ATOM 114 NH2 ARG A 9 -5.463 14.422 5.218 1.00 52.12 N ATOM 0 H ARG A 9 0.770 13.722 1.436 1.00 23.24 H new ATOM 0 HA ARG A 9 -0.807 15.903 2.420 1.00 13.23 H new ATOM 0 HB2 ARG A 9 1.194 13.944 3.546 1.00 64.10 H new ATOM 0 HB3 ARG A 9 0.715 15.333 4.502 1.00 64.10 H new ATOM 0 HG2 ARG A 9 -1.334 13.459 3.289 1.00 33.12 H new ATOM 0 HG3 ARG A 9 -0.581 13.124 4.836 1.00 33.12 H new ATOM 0 HD2 ARG A 9 -1.589 14.949 5.889 1.00 30.54 H new ATOM 0 HD3 ARG A 9 -1.755 15.859 4.401 1.00 30.54 H new ATOM 0 HE ARG A 9 -3.414 13.642 4.043 1.00 63.31 H new ATOM 0 HH11 ARG A 9 -3.090 16.254 6.395 1.00 13.12 H new ATOM 0 HH12 ARG A 9 -4.812 16.268 6.789 1.00 13.12 H new ATOM 0 HH21 ARG A 9 -5.626 13.668 4.551 1.00 52.12 H new ATOM 0 HH22 ARG A 9 -6.242 14.809 5.750 1.00 52.12 H new ATOM 128 N TYR A 10 1.178 17.474 3.394 1.00 14.33 N ATOM 129 CA TYR A 10 2.089 18.611 3.467 1.00 71.55 C ATOM 130 C TYR A 10 2.472 18.911 4.913 1.00 52.43 C ATOM 131 O TYR A 10 1.751 18.554 5.844 1.00 74.35 O ATOM 132 CB TYR A 10 1.449 19.845 2.830 1.00 34.44 C ATOM 133 CG TYR A 10 0.349 20.457 3.669 1.00 40.24 C ATOM 134 CD1 TYR A 10 0.642 21.383 4.662 1.00 21.35 C ATOM 135 CD2 TYR A 10 -0.981 20.110 3.466 1.00 40.41 C ATOM 136 CE1 TYR A 10 -0.361 21.945 5.430 1.00 1.11 C ATOM 137 CE2 TYR A 10 -1.988 20.668 4.230 1.00 61.22 C ATOM 138 CZ TYR A 10 -1.673 21.584 5.211 1.00 2.14 C ATOM 139 OH TYR A 10 -2.673 22.142 5.973 1.00 11.10 O ATOM 0 H TYR A 10 0.534 17.398 4.181 1.00 14.33 H new ATOM 0 HA TYR A 10 2.994 18.355 2.917 1.00 71.55 H new ATOM 0 HB2 TYR A 10 2.221 20.595 2.654 1.00 34.44 H new ATOM 0 HB3 TYR A 10 1.043 19.572 1.856 1.00 34.44 H new ATOM 0 HD1 TYR A 10 1.669 21.668 4.837 1.00 21.35 H new ATOM 0 HD2 TYR A 10 -1.232 19.393 2.699 1.00 40.41 H new ATOM 0 HE1 TYR A 10 -0.117 22.664 6.198 1.00 1.11 H new ATOM 0 HE2 TYR A 10 -3.017 20.388 4.059 1.00 61.22 H new ATOM 0 HH TYR A 10 -3.539 21.782 5.690 1.00 11.10 H new ATOM 149 N ASN A 11 3.612 19.569 5.092 1.00 42.23 N ATOM 150 CA ASN A 11 4.091 19.919 6.424 1.00 42.31 C ATOM 151 C ASN A 11 4.233 21.430 6.572 1.00 20.03 C ATOM 152 O ASN A 11 4.624 22.123 5.633 1.00 44.41 O ATOM 153 CB ASN A 11 5.434 19.240 6.700 1.00 13.35 C ATOM 154 CG ASN A 11 6.145 19.829 7.903 1.00 32.15 C ATOM 155 OD1 ASN A 11 5.648 19.756 9.027 1.00 50.24 O ATOM 156 ND2 ASN A 11 7.312 20.419 7.671 1.00 62.24 N ATOM 0 H ASN A 11 4.221 19.871 4.332 1.00 42.23 H new ATOM 0 HA ASN A 11 3.358 19.568 7.150 1.00 42.31 H new ATOM 0 HB2 ASN A 11 5.272 18.174 6.863 1.00 13.35 H new ATOM 0 HB3 ASN A 11 6.073 19.335 5.822 1.00 13.35 H new ATOM 0 HD21 ASN A 11 7.835 20.835 8.441 1.00 62.24 H new ATOM 0 HD22 ASN A 11 7.685 20.456 6.722 1.00 62.24 H new ATOM 163 N TYR A 12 3.912 21.935 7.759 1.00 45.02 N ATOM 164 CA TYR A 12 4.002 23.365 8.030 1.00 72.31 C ATOM 165 C TYR A 12 5.454 23.794 8.221 1.00 31.24 C ATOM 166 O TYR A 12 6.114 23.389 9.179 1.00 51.10 O ATOM 167 CB TYR A 12 3.186 23.720 9.275 1.00 11.32 C ATOM 168 CG TYR A 12 1.692 23.666 9.054 1.00 4.11 C ATOM 169 CD1 TYR A 12 1.060 24.568 8.208 1.00 5.04 C ATOM 170 CD2 TYR A 12 0.910 22.710 9.693 1.00 12.20 C ATOM 171 CE1 TYR A 12 -0.306 24.521 8.004 1.00 33.01 C ATOM 172 CE2 TYR A 12 -0.456 22.655 9.495 1.00 33.51 C ATOM 173 CZ TYR A 12 -1.059 23.562 8.649 1.00 53.13 C ATOM 174 OH TYR A 12 -2.420 23.513 8.449 1.00 31.24 O ATOM 0 H TYR A 12 3.588 21.376 8.548 1.00 45.02 H new ATOM 0 HA TYR A 12 3.595 23.898 7.171 1.00 72.31 H new ATOM 0 HB2 TYR A 12 3.451 23.035 10.080 1.00 11.32 H new ATOM 0 HB3 TYR A 12 3.460 24.722 9.606 1.00 11.32 H new ATOM 0 HD1 TYR A 12 1.647 25.320 7.700 1.00 5.04 H new ATOM 0 HD2 TYR A 12 1.379 21.998 10.356 1.00 12.20 H new ATOM 0 HE1 TYR A 12 -0.781 25.231 7.343 1.00 33.01 H new ATOM 0 HE2 TYR A 12 -1.048 21.906 10.000 1.00 33.51 H new ATOM 0 HH TYR A 12 -2.611 23.038 7.613 1.00 31.24 H new ATOM 184 N THR A 13 5.946 24.617 7.300 1.00 52.44 N ATOM 185 CA THR A 13 7.319 25.101 7.364 1.00 21.44 C ATOM 186 C THR A 13 7.362 26.621 7.468 1.00 1.51 C ATOM 187 O THR A 13 6.350 27.294 7.276 1.00 61.40 O ATOM 188 CB THR A 13 8.130 24.659 6.131 1.00 0.51 C ATOM 189 OG1 THR A 13 7.662 25.348 4.966 1.00 12.51 O ATOM 190 CG2 THR A 13 8.016 23.158 5.918 1.00 33.31 C ATOM 0 H THR A 13 5.414 24.962 6.501 1.00 52.44 H new ATOM 0 HA THR A 13 7.765 24.665 8.258 1.00 21.44 H new ATOM 0 HB THR A 13 9.177 24.906 6.304 1.00 0.51 H new ATOM 0 HG1 THR A 13 8.183 25.064 4.186 1.00 12.51 H new ATOM 0 HG21 THR A 13 8.597 22.870 5.042 1.00 33.31 H new ATOM 0 HG22 THR A 13 8.399 22.636 6.795 1.00 33.31 H new ATOM 0 HG23 THR A 13 6.971 22.891 5.764 1.00 33.31 H new ATOM 198 N GLU A 14 8.540 27.156 7.772 1.00 33.12 N ATOM 199 CA GLU A 14 8.713 28.598 7.900 1.00 45.32 C ATOM 200 C GLU A 14 9.238 29.202 6.601 1.00 72.14 C ATOM 201 O GLU A 14 9.986 28.560 5.862 1.00 2.41 O ATOM 202 CB GLU A 14 9.673 28.920 9.048 1.00 43.44 C ATOM 203 CG GLU A 14 9.059 29.796 10.127 1.00 35.42 C ATOM 204 CD GLU A 14 10.080 30.275 11.140 1.00 64.44 C ATOM 205 OE1 GLU A 14 10.312 29.555 12.136 1.00 12.22 O ATOM 206 OE2 GLU A 14 10.648 31.368 10.941 1.00 31.43 O1- ATOM 0 H GLU A 14 9.388 26.613 7.934 1.00 33.12 H new ATOM 0 HA GLU A 14 7.738 29.036 8.116 1.00 45.32 H new ATOM 0 HB2 GLU A 14 10.013 27.988 9.499 1.00 43.44 H new ATOM 0 HB3 GLU A 14 10.554 29.419 8.645 1.00 43.44 H new ATOM 0 HG2 GLU A 14 8.582 30.659 9.662 1.00 35.42 H new ATOM 0 HG3 GLU A 14 8.277 29.238 10.641 1.00 35.42 H new ATOM 213 N LEU A 15 8.841 30.440 6.326 1.00 31.01 N ATOM 214 CA LEU A 15 9.271 31.131 5.117 1.00 75.52 C ATOM 215 C LEU A 15 10.096 32.367 5.459 1.00 52.53 C ATOM 216 O LEU A 15 10.022 32.906 6.564 1.00 52.44 O ATOM 217 CB LEU A 15 8.057 31.531 4.276 1.00 45.14 C ATOM 218 CG LEU A 15 7.483 30.444 3.367 1.00 61.13 C ATOM 219 CD1 LEU A 15 6.097 30.833 2.878 1.00 24.13 C ATOM 220 CD2 LEU A 15 8.412 30.188 2.189 1.00 34.00 C ATOM 0 H LEU A 15 8.221 30.985 6.925 1.00 31.01 H new ATOM 0 HA LEU A 15 9.896 30.448 4.541 1.00 75.52 H new ATOM 0 HB2 LEU A 15 7.269 31.867 4.949 1.00 45.14 H new ATOM 0 HB3 LEU A 15 8.334 32.385 3.658 1.00 45.14 H new ATOM 0 HG LEU A 15 7.397 29.524 3.945 1.00 61.13 H new ATOM 0 HD11 LEU A 15 5.705 30.047 2.232 1.00 24.13 H new ATOM 0 HD12 LEU A 15 5.433 30.965 3.733 1.00 24.13 H new ATOM 0 HD13 LEU A 15 6.157 31.766 2.318 1.00 24.13 H new ATOM 0 HD21 LEU A 15 7.987 29.411 1.553 1.00 34.00 H new ATOM 0 HD22 LEU A 15 8.530 31.105 1.612 1.00 34.00 H new ATOM 0 HD23 LEU A 15 9.385 29.864 2.557 1.00 34.00 H new ATOM 232 N PRO A 16 10.898 32.831 4.489 1.00 52.33 N ATOM 233 CA PRO A 16 11.749 34.011 4.664 1.00 73.22 C ATOM 234 C PRO A 16 10.942 35.303 4.748 1.00 42.24 C ATOM 235 O PRO A 16 11.453 36.339 5.170 1.00 30.55 O ATOM 236 CB PRO A 16 12.622 34.008 3.406 1.00 54.14 C ATOM 237 CG PRO A 16 11.818 33.274 2.389 1.00 53.42 C ATOM 238 CD PRO A 16 11.034 32.240 3.148 1.00 70.53 C ATOM 0 HA PRO A 16 12.316 33.969 5.594 1.00 73.22 H new ATOM 0 HB2 PRO A 16 12.846 35.023 3.077 1.00 54.14 H new ATOM 0 HB3 PRO A 16 13.577 33.514 3.588 1.00 54.14 H new ATOM 0 HG2 PRO A 16 11.153 33.952 1.853 1.00 53.42 H new ATOM 0 HG3 PRO A 16 12.463 32.806 1.645 1.00 53.42 H new ATOM 0 HD2 PRO A 16 10.062 32.056 2.690 1.00 70.53 H new ATOM 0 HD3 PRO A 16 11.557 31.284 3.181 1.00 70.53 H new ATOM 246 N ASN A 17 9.678 35.231 4.342 1.00 3.13 N ATOM 247 CA ASN A 17 8.800 36.396 4.371 1.00 21.43 C ATOM 248 C ASN A 17 8.177 36.572 5.753 1.00 30.55 C ATOM 249 O ASN A 17 7.494 37.560 6.017 1.00 12.42 O ATOM 250 CB ASN A 17 7.699 36.257 3.318 1.00 30.03 C ATOM 251 CG ASN A 17 6.826 35.039 3.552 1.00 50.24 C ATOM 252 OD1 ASN A 17 7.017 34.299 4.517 1.00 12.44 O ATOM 253 ND2 ASN A 17 5.859 34.825 2.667 1.00 24.23 N ATOM 0 H ASN A 17 9.239 34.380 3.990 1.00 3.13 H new ATOM 0 HA ASN A 17 9.400 37.278 4.146 1.00 21.43 H new ATOM 0 HB2 ASN A 17 7.078 37.153 3.325 1.00 30.03 H new ATOM 0 HB3 ASN A 17 8.152 36.191 2.329 1.00 30.03 H new ATOM 0 HD21 ASN A 17 5.239 34.022 2.773 1.00 24.23 H new ATOM 0 HD22 ASN A 17 5.736 35.464 1.882 1.00 24.23 H new ATOM 260 N GLY A 18 8.420 35.606 6.634 1.00 75.24 N ATOM 261 CA GLY A 18 7.878 35.673 7.978 1.00 63.13 C ATOM 262 C GLY A 18 6.712 34.727 8.181 1.00 23.55 C ATOM 263 O GLY A 18 6.430 34.310 9.305 1.00 61.41 O ATOM 0 H GLY A 18 8.983 34.778 6.440 1.00 75.24 H new ATOM 0 HA2 GLY A 18 8.664 35.436 8.695 1.00 63.13 H new ATOM 0 HA3 GLY A 18 7.555 36.693 8.185 1.00 63.13 H new ATOM 267 N GLU A 19 6.031 34.385 7.091 1.00 64.42 N ATOM 268 CA GLU A 19 4.889 33.481 7.157 1.00 70.10 C ATOM 269 C GLU A 19 5.346 32.026 7.164 1.00 45.33 C ATOM 270 O GLU A 19 6.542 31.740 7.155 1.00 50.13 O ATOM 271 CB GLU A 19 3.950 33.726 5.974 1.00 2.11 C ATOM 272 CG GLU A 19 3.712 35.198 5.679 1.00 53.05 C ATOM 273 CD GLU A 19 2.291 35.482 5.234 1.00 73.31 C ATOM 274 OE1 GLU A 19 1.836 34.848 4.258 1.00 52.10 O1- ATOM 275 OE2 GLU A 19 1.634 36.338 5.862 1.00 64.10 O ATOM 0 H GLU A 19 6.250 34.720 6.153 1.00 64.42 H new ATOM 0 HA GLU A 19 4.354 33.679 8.086 1.00 70.10 H new ATOM 0 HB2 GLU A 19 4.366 33.249 5.086 1.00 2.11 H new ATOM 0 HB3 GLU A 19 2.993 33.245 6.175 1.00 2.11 H new ATOM 0 HG2 GLU A 19 3.933 35.784 6.571 1.00 53.05 H new ATOM 0 HG3 GLU A 19 4.404 35.526 4.903 1.00 53.05 H new ATOM 282 N TYR A 20 4.382 31.110 7.184 1.00 61.53 N ATOM 283 CA TYR A 20 4.685 29.683 7.198 1.00 34.14 C ATOM 284 C TYR A 20 4.685 29.114 5.783 1.00 55.31 C ATOM 285 O TYR A 20 5.732 28.738 5.253 1.00 31.44 O ATOM 286 CB TYR A 20 3.668 28.935 8.060 1.00 60.13 C ATOM 287 CG TYR A 20 4.150 28.663 9.467 1.00 60.13 C ATOM 288 CD1 TYR A 20 3.976 29.601 10.476 1.00 0.13 C ATOM 289 CD2 TYR A 20 4.779 27.465 9.787 1.00 15.40 C ATOM 290 CE1 TYR A 20 4.417 29.357 11.762 1.00 4.43 C ATOM 291 CE2 TYR A 20 5.221 27.212 11.071 1.00 61.50 C ATOM 292 CZ TYR A 20 5.039 28.161 12.055 1.00 52.13 C ATOM 293 OH TYR A 20 5.478 27.914 13.335 1.00 70.22 O ATOM 0 H TYR A 20 3.386 31.330 7.191 1.00 61.53 H new ATOM 0 HA TYR A 20 5.680 29.551 7.624 1.00 34.14 H new ATOM 0 HB2 TYR A 20 2.747 29.516 8.107 1.00 60.13 H new ATOM 0 HB3 TYR A 20 3.424 27.988 7.579 1.00 60.13 H new ATOM 0 HD1 TYR A 20 3.487 30.538 10.251 1.00 0.13 H new ATOM 0 HD2 TYR A 20 4.924 26.720 9.019 1.00 15.40 H new ATOM 0 HE1 TYR A 20 4.276 30.099 12.534 1.00 4.43 H new ATOM 0 HE2 TYR A 20 5.707 26.276 11.303 1.00 61.50 H new ATOM 0 HH TYR A 20 5.892 27.027 13.373 1.00 70.22 H new ATOM 303 N CYS A 21 3.506 29.055 5.174 1.00 45.41 N ATOM 304 CA CYS A 21 3.368 28.532 3.821 1.00 22.34 C ATOM 305 C CYS A 21 1.935 28.690 3.320 1.00 21.40 C ATOM 306 O CYS A 21 1.006 28.862 4.110 1.00 34.13 O ATOM 307 CB CYS A 21 3.776 27.058 3.776 1.00 14.31 C ATOM 308 SG CYS A 21 2.584 25.933 4.570 1.00 72.04 S ATOM 0 H CYS A 21 2.631 29.364 5.597 1.00 45.41 H new ATOM 0 HA CYS A 21 4.028 29.104 3.169 1.00 22.34 H new ATOM 0 HB2 CYS A 21 3.904 26.759 2.736 1.00 14.31 H new ATOM 0 HB3 CYS A 21 4.745 26.945 4.262 1.00 14.31 H new ATOM 313 N TYR A 22 1.764 28.631 2.004 1.00 73.41 N ATOM 314 CA TYR A 22 0.446 28.770 1.397 1.00 25.14 C ATOM 315 C TYR A 22 -0.194 27.403 1.167 1.00 21.32 C ATOM 316 O TYR A 22 0.376 26.541 0.498 1.00 14.24 O ATOM 317 CB TYR A 22 0.548 29.526 0.071 1.00 71.24 C ATOM 318 CG TYR A 22 0.614 31.027 0.236 1.00 53.20 C ATOM 319 CD1 TYR A 22 -0.261 31.693 1.087 1.00 71.22 C ATOM 320 CD2 TYR A 22 1.551 31.782 -0.458 1.00 33.03 C ATOM 321 CE1 TYR A 22 -0.205 33.065 1.239 1.00 43.51 C ATOM 322 CE2 TYR A 22 1.617 33.154 -0.310 1.00 75.54 C ATOM 323 CZ TYR A 22 0.737 33.790 0.539 1.00 12.31 C ATOM 324 OH TYR A 22 0.796 35.157 0.689 1.00 10.53 O ATOM 0 H TYR A 22 2.522 28.488 1.337 1.00 73.41 H new ATOM 0 HA TYR A 22 -0.184 29.337 2.083 1.00 25.14 H new ATOM 0 HB2 TYR A 22 1.436 29.188 -0.463 1.00 71.24 H new ATOM 0 HB3 TYR A 22 -0.313 29.274 -0.549 1.00 71.24 H new ATOM 0 HD1 TYR A 22 -0.997 31.128 1.639 1.00 71.22 H new ATOM 0 HD2 TYR A 22 2.241 31.287 -1.126 1.00 33.03 H new ATOM 0 HE1 TYR A 22 -0.894 33.567 1.902 1.00 43.51 H new ATOM 0 HE2 TYR A 22 2.354 33.725 -0.856 1.00 75.54 H new ATOM 0 HH TYR A 22 1.515 35.517 0.128 1.00 10.53 H new ATOM 334 N THR A 23 -1.385 27.212 1.726 1.00 31.22 N ATOM 335 CA THR A 23 -2.103 25.952 1.585 1.00 12.23 C ATOM 336 C THR A 23 -2.167 25.517 0.125 1.00 3.11 C ATOM 337 O THR A 23 -1.962 26.310 -0.794 1.00 50.51 O ATOM 338 CB THR A 23 -3.537 26.058 2.139 1.00 70.34 C ATOM 339 OG1 THR A 23 -3.955 27.427 2.161 1.00 51.01 O ATOM 340 CG2 THR A 23 -3.618 25.476 3.543 1.00 42.22 C ATOM 0 H THR A 23 -1.873 27.915 2.281 1.00 31.22 H new ATOM 0 HA THR A 23 -1.552 25.208 2.160 1.00 12.23 H new ATOM 0 HB THR A 23 -4.198 25.488 1.486 1.00 70.34 H new ATOM 0 HG1 THR A 23 -4.868 27.485 2.513 1.00 51.01 H new ATOM 0 HG21 THR A 23 -4.639 25.562 3.914 1.00 42.22 H new ATOM 0 HG22 THR A 23 -3.328 24.426 3.519 1.00 42.22 H new ATOM 0 HG23 THR A 23 -2.945 26.023 4.203 1.00 42.22 H new ATOM 348 N PRO A 24 -2.457 24.227 -0.097 1.00 10.51 N ATOM 349 CA PRO A 24 -2.555 23.658 -1.444 1.00 1.33 C ATOM 350 C PRO A 24 -3.779 24.165 -2.200 1.00 0.42 C ATOM 351 O PRO A 24 -4.781 24.541 -1.594 1.00 21.20 O ATOM 352 CB PRO A 24 -2.671 22.152 -1.186 1.00 42.41 C ATOM 353 CG PRO A 24 -3.249 22.048 0.184 1.00 13.41 C ATOM 354 CD PRO A 24 -2.713 23.224 0.952 1.00 22.44 C ATOM 0 HA PRO A 24 -1.703 23.933 -2.066 1.00 1.33 H new ATOM 0 HB2 PRO A 24 -3.313 21.672 -1.924 1.00 42.41 H new ATOM 0 HB3 PRO A 24 -1.698 21.664 -1.244 1.00 42.41 H new ATOM 0 HG2 PRO A 24 -4.338 22.068 0.150 1.00 13.41 H new ATOM 0 HG3 PRO A 24 -2.962 21.109 0.658 1.00 13.41 H new ATOM 0 HD2 PRO A 24 -3.432 23.586 1.687 1.00 22.44 H new ATOM 0 HD3 PRO A 24 -1.803 22.969 1.495 1.00 22.44 H new ATOM 362 N ARG A 25 -3.689 24.169 -3.525 1.00 41.50 N ATOM 363 CA ARG A 25 -4.788 24.631 -4.364 1.00 11.30 C ATOM 364 C ARG A 25 -5.043 26.121 -4.155 1.00 42.24 C ATOM 365 O ARG A 25 -6.128 26.623 -4.450 1.00 30.50 O ATOM 366 CB ARG A 25 -6.060 23.838 -4.055 1.00 71.35 C ATOM 367 CG ARG A 25 -5.833 22.339 -3.948 1.00 24.20 C ATOM 368 CD ARG A 25 -7.115 21.605 -3.591 1.00 13.12 C ATOM 369 NE ARG A 25 -7.681 22.074 -2.329 1.00 61.42 N ATOM 370 CZ ARG A 25 -8.695 21.478 -1.712 1.00 63.21 C ATOM 371 NH1 ARG A 25 -9.253 20.396 -2.238 1.00 60.40 N1+ ATOM 372 NH2 ARG A 25 -9.154 21.964 -0.566 1.00 31.52 N ATOM 0 H ARG A 25 -2.866 23.858 -4.041 1.00 41.50 H new ATOM 0 HA ARG A 25 -4.510 24.470 -5.406 1.00 11.30 H new ATOM 0 HB2 ARG A 25 -6.485 24.200 -3.119 1.00 71.35 H new ATOM 0 HB3 ARG A 25 -6.796 24.031 -4.835 1.00 71.35 H new ATOM 0 HG2 ARG A 25 -5.447 21.960 -4.894 1.00 24.20 H new ATOM 0 HG3 ARG A 25 -5.075 22.138 -3.191 1.00 24.20 H new ATOM 0 HD2 ARG A 25 -7.845 21.742 -4.389 1.00 13.12 H new ATOM 0 HD3 ARG A 25 -6.914 20.536 -3.523 1.00 13.12 H new ATOM 0 HE ARG A 25 -7.275 22.905 -1.898 1.00 61.42 H new ATOM 0 HH11 ARG A 25 -8.904 20.019 -3.119 1.00 60.40 H new ATOM 0 HH12 ARG A 25 -10.032 19.941 -1.762 1.00 60.40 H new ATOM 0 HH21 ARG A 25 -8.728 22.796 -0.158 1.00 31.52 H new ATOM 0 HH22 ARG A 25 -9.933 21.505 -0.093 1.00 31.52 H new ATOM 386 N ARG A 26 -4.036 26.822 -3.645 1.00 23.54 N ATOM 387 CA ARG A 26 -4.150 28.254 -3.397 1.00 14.21 C ATOM 388 C ARG A 26 -3.246 29.045 -4.339 1.00 22.51 C ATOM 389 O ARG A 26 -2.149 28.601 -4.679 1.00 34.12 O ATOM 390 CB ARG A 26 -3.792 28.571 -1.943 1.00 32.13 C ATOM 391 CG ARG A 26 -4.770 29.518 -1.267 1.00 14.42 C ATOM 392 CD ARG A 26 -4.163 30.899 -1.071 1.00 12.23 C ATOM 393 NE ARG A 26 -5.187 31.935 -0.958 1.00 53.14 N ATOM 394 CZ ARG A 26 -4.929 33.235 -1.049 1.00 71.13 C ATOM 395 NH1 ARG A 26 -3.688 33.655 -1.252 1.00 44.20 N1+ ATOM 396 NH2 ARG A 26 -5.912 34.118 -0.935 1.00 33.14 N ATOM 0 H ARG A 26 -3.132 26.421 -3.395 1.00 23.54 H new ATOM 0 HA ARG A 26 -5.183 28.548 -3.583 1.00 14.21 H new ATOM 0 HB2 ARG A 26 -3.750 27.640 -1.377 1.00 32.13 H new ATOM 0 HB3 ARG A 26 -2.794 29.009 -1.911 1.00 32.13 H new ATOM 0 HG2 ARG A 26 -5.675 29.599 -1.869 1.00 14.42 H new ATOM 0 HG3 ARG A 26 -5.066 29.109 -0.301 1.00 14.42 H new ATOM 0 HD2 ARG A 26 -3.546 30.900 -0.173 1.00 12.23 H new ATOM 0 HD3 ARG A 26 -3.506 31.129 -1.910 1.00 12.23 H new ATOM 0 HE ARG A 26 -6.152 31.644 -0.801 1.00 53.14 H new ATOM 0 HH11 ARG A 26 -2.929 32.979 -1.339 1.00 44.20 H new ATOM 0 HH12 ARG A 26 -3.493 34.654 -1.322 1.00 44.20 H new ATOM 0 HH21 ARG A 26 -6.868 33.799 -0.777 1.00 33.14 H new ATOM 0 HH22 ARG A 26 -5.712 35.116 -1.005 1.00 33.14 H new ATOM 410 N ARG A 27 -3.715 30.216 -4.755 1.00 50.31 N ATOM 411 CA ARG A 27 -2.949 31.067 -5.659 1.00 40.43 C ATOM 412 C ARG A 27 -1.621 31.475 -5.028 1.00 64.30 C ATOM 413 O ARG A 27 -1.587 32.011 -3.919 1.00 33.14 O ATOM 414 CB ARG A 27 -3.756 32.314 -6.025 1.00 5.30 C ATOM 415 CG ARG A 27 -2.960 33.345 -6.808 1.00 61.13 C ATOM 416 CD ARG A 27 -3.839 34.502 -7.258 1.00 24.42 C ATOM 417 NE ARG A 27 -3.070 35.540 -7.941 1.00 40.41 N ATOM 418 CZ ARG A 27 -2.252 36.380 -7.315 1.00 44.13 C ATOM 419 NH1 ARG A 27 -2.097 36.303 -6.000 1.00 21.21 N1+ ATOM 420 NH2 ARG A 27 -1.588 37.298 -8.006 1.00 21.32 N ATOM 0 H ARG A 27 -4.621 30.598 -4.481 1.00 50.31 H new ATOM 0 HA ARG A 27 -2.741 30.497 -6.565 1.00 40.43 H new ATOM 0 HB2 ARG A 27 -4.624 32.015 -6.612 1.00 5.30 H new ATOM 0 HB3 ARG A 27 -4.132 32.775 -5.111 1.00 5.30 H new ATOM 0 HG2 ARG A 27 -2.146 33.724 -6.190 1.00 61.13 H new ATOM 0 HG3 ARG A 27 -2.506 32.871 -7.678 1.00 61.13 H new ATOM 0 HD2 ARG A 27 -4.616 34.129 -7.925 1.00 24.42 H new ATOM 0 HD3 ARG A 27 -4.342 34.933 -6.392 1.00 24.42 H new ATOM 0 HE ARG A 27 -3.166 35.624 -8.953 1.00 40.41 H new ATOM 0 HH11 ARG A 27 -2.606 35.598 -5.467 1.00 21.21 H new ATOM 0 HH12 ARG A 27 -1.469 36.949 -5.522 1.00 21.21 H new ATOM 0 HH21 ARG A 27 -1.705 37.359 -9.017 1.00 21.32 H new ATOM 0 HH22 ARG A 27 -0.960 37.943 -7.526 1.00 21.32 H new ATOM 434 N CYS A 28 -0.529 31.216 -5.739 1.00 43.33 N ATOM 435 CA CYS A 28 0.801 31.554 -5.249 1.00 31.31 C ATOM 436 C CYS A 28 1.656 32.150 -6.365 1.00 63.13 C ATOM 437 O CYS A 28 1.339 32.014 -7.547 1.00 50.44 O ATOM 438 CB CYS A 28 1.487 30.313 -4.674 1.00 52.41 C ATOM 439 SG CYS A 28 1.575 28.909 -5.831 1.00 5.44 S ATOM 0 H CYS A 28 -0.539 30.773 -6.658 1.00 43.33 H new ATOM 0 HA CYS A 28 0.692 32.299 -4.460 1.00 31.31 H new ATOM 0 HB2 CYS A 28 2.498 30.580 -4.366 1.00 52.41 H new ATOM 0 HB3 CYS A 28 0.953 29.998 -3.777 1.00 52.41 H new ATOM 444 N THR A 29 2.742 32.812 -5.980 1.00 73.01 N ATOM 445 CA THR A 29 3.644 33.430 -6.945 1.00 32.12 C ATOM 446 C THR A 29 5.013 32.760 -6.927 1.00 33.55 C ATOM 447 O THR A 29 5.760 32.827 -7.904 1.00 51.13 O ATOM 448 CB THR A 29 3.817 34.935 -6.670 1.00 20.25 C ATOM 449 OG1 THR A 29 4.717 35.508 -7.623 1.00 30.25 O ATOM 450 CG2 THR A 29 4.344 35.170 -5.262 1.00 44.55 C ATOM 0 H THR A 29 3.019 32.934 -5.006 1.00 73.01 H new ATOM 0 HA THR A 29 3.192 33.298 -7.928 1.00 32.12 H new ATOM 0 HB THR A 29 2.841 35.413 -6.761 1.00 20.25 H new ATOM 0 HG1 THR A 29 4.820 36.466 -7.441 1.00 30.25 H new ATOM 0 HG21 THR A 29 4.458 36.240 -5.090 1.00 44.55 H new ATOM 0 HG22 THR A 29 3.641 34.759 -4.537 1.00 44.55 H new ATOM 0 HG23 THR A 29 5.311 34.679 -5.149 1.00 44.55 H new ATOM 458 N SER A 30 5.336 32.115 -5.811 1.00 63.54 N ATOM 459 CA SER A 30 6.617 31.436 -5.665 1.00 12.44 C ATOM 460 C SER A 30 6.422 30.014 -5.146 1.00 32.23 C ATOM 461 O SER A 30 5.598 29.769 -4.267 1.00 42.24 O ATOM 462 CB SER A 30 7.527 32.216 -4.715 1.00 1.42 C ATOM 463 OG SER A 30 7.412 33.612 -4.931 1.00 24.25 O ATOM 0 H SER A 30 4.728 32.049 -4.995 1.00 63.54 H new ATOM 0 HA SER A 30 7.087 31.385 -6.647 1.00 12.44 H new ATOM 0 HB2 SER A 30 7.267 31.982 -3.683 1.00 1.42 H new ATOM 0 HB3 SER A 30 8.562 31.906 -4.861 1.00 1.42 H new ATOM 0 HG SER A 30 7.114 34.047 -4.105 1.00 24.25 H new ATOM 469 N ALA A 31 7.189 29.079 -5.698 1.00 62.45 N ATOM 470 CA ALA A 31 7.104 27.682 -5.291 1.00 32.30 C ATOM 471 C ALA A 31 7.519 27.508 -3.834 1.00 10.12 C ATOM 472 O ALA A 31 6.926 26.716 -3.100 1.00 65.45 O ATOM 473 CB ALA A 31 7.966 26.815 -6.196 1.00 44.20 C ATOM 0 H ALA A 31 7.876 29.264 -6.428 1.00 62.45 H new ATOM 0 HA ALA A 31 6.066 27.364 -5.385 1.00 32.30 H new ATOM 0 HB1 ALA A 31 7.893 25.774 -5.880 1.00 44.20 H new ATOM 0 HB2 ALA A 31 7.620 26.907 -7.225 1.00 44.20 H new ATOM 0 HB3 ALA A 31 9.004 27.141 -6.132 1.00 44.20 H new ATOM 479 N ASP A 32 8.540 28.251 -3.423 1.00 12.20 N ATOM 480 CA ASP A 32 9.035 28.180 -2.053 1.00 73.45 C ATOM 481 C ASP A 32 7.905 28.407 -1.054 1.00 71.20 C ATOM 482 O ASP A 32 7.861 27.779 0.001 1.00 64.22 O ATOM 483 CB ASP A 32 10.143 29.210 -1.834 1.00 74.03 C ATOM 484 CG ASP A 32 11.107 28.801 -0.737 1.00 11.45 C ATOM 485 OD1 ASP A 32 10.679 28.733 0.434 1.00 51.42 O1- ATOM 486 OD2 ASP A 32 12.288 28.546 -1.052 1.00 52.31 O ATOM 0 H ASP A 32 9.041 28.910 -4.019 1.00 12.20 H new ATOM 0 HA ASP A 32 9.442 27.182 -1.891 1.00 73.45 H new ATOM 0 HB2 ASP A 32 10.694 29.350 -2.764 1.00 74.03 H new ATOM 0 HB3 ASP A 32 9.696 30.171 -1.581 1.00 74.03 H new ATOM 491 N GLN A 33 6.995 29.314 -1.396 1.00 13.05 N ATOM 492 CA GLN A 33 5.865 29.627 -0.529 1.00 61.53 C ATOM 493 C GLN A 33 4.958 28.414 -0.357 1.00 21.20 C ATOM 494 O GLN A 33 4.517 28.107 0.750 1.00 62.33 O ATOM 495 CB GLN A 33 5.066 30.800 -1.098 1.00 1.33 C ATOM 496 CG GLN A 33 5.755 32.144 -0.928 1.00 24.41 C ATOM 497 CD GLN A 33 5.438 33.110 -2.053 1.00 55.02 C ATOM 498 OE1 GLN A 33 6.324 33.784 -2.578 1.00 20.05 O ATOM 499 NE2 GLN A 33 4.165 33.183 -2.429 1.00 41.24 N ATOM 0 H GLN A 33 7.018 29.845 -2.267 1.00 13.05 H new ATOM 0 HA GLN A 33 6.257 29.906 0.449 1.00 61.53 H new ATOM 0 HB2 GLN A 33 4.885 30.625 -2.159 1.00 1.33 H new ATOM 0 HB3 GLN A 33 4.092 30.836 -0.610 1.00 1.33 H new ATOM 0 HG2 GLN A 33 5.452 32.586 0.021 1.00 24.41 H new ATOM 0 HG3 GLN A 33 6.833 31.991 -0.878 1.00 24.41 H new ATOM 0 HE21 GLN A 33 3.463 32.606 -1.966 1.00 41.24 H new ATOM 0 HE22 GLN A 33 3.891 33.816 -3.180 1.00 41.24 H new ATOM 508 N CYS A 34 4.682 27.726 -1.461 1.00 20.44 N ATOM 509 CA CYS A 34 3.827 26.546 -1.434 1.00 42.12 C ATOM 510 C CYS A 34 4.307 25.549 -0.383 1.00 14.23 C ATOM 511 O CYS A 34 5.472 25.152 -0.375 1.00 24.15 O ATOM 512 CB CYS A 34 3.798 25.880 -2.811 1.00 20.31 C ATOM 513 SG CYS A 34 2.973 24.256 -2.834 1.00 43.23 S ATOM 0 H CYS A 34 5.039 27.966 -2.386 1.00 20.44 H new ATOM 0 HA CYS A 34 2.818 26.865 -1.171 1.00 42.12 H new ATOM 0 HB2 CYS A 34 3.292 26.543 -3.513 1.00 20.31 H new ATOM 0 HB3 CYS A 34 4.821 25.761 -3.167 1.00 20.31 H new ATOM 518 N CYS A 35 3.401 25.149 0.502 1.00 63.44 N ATOM 519 CA CYS A 35 3.730 24.199 1.557 1.00 62.12 C ATOM 520 C CYS A 35 4.406 22.959 0.981 1.00 75.41 C ATOM 521 O CYS A 35 4.002 22.448 -0.063 1.00 52.33 O ATOM 522 CB CYS A 35 2.468 23.797 2.323 1.00 15.41 C ATOM 523 SG CYS A 35 1.546 25.201 3.027 1.00 54.35 S ATOM 0 H CYS A 35 2.432 25.468 0.509 1.00 63.44 H new ATOM 0 HA CYS A 35 4.424 24.683 2.244 1.00 62.12 H new ATOM 0 HB2 CYS A 35 1.810 23.244 1.653 1.00 15.41 H new ATOM 0 HB3 CYS A 35 2.746 23.118 3.129 1.00 15.41 H new ATOM 528 N ARG A 36 5.437 22.480 1.671 1.00 74.42 N ATOM 529 CA ARG A 36 6.170 21.300 1.227 1.00 31.31 C ATOM 530 C ARG A 36 5.459 20.023 1.663 1.00 11.50 C ATOM 531 O ARG A 36 4.644 20.020 2.587 1.00 64.44 O ATOM 532 CB ARG A 36 7.594 21.319 1.783 1.00 74.21 C ATOM 533 CG ARG A 36 8.596 22.008 0.872 1.00 33.43 C ATOM 534 CD ARG A 36 8.344 23.507 0.801 1.00 52.41 C ATOM 535 NE ARG A 36 9.549 24.247 0.437 1.00 64.13 N ATOM 536 CZ ARG A 36 10.606 24.369 1.232 1.00 24.21 C ATOM 537 NH1 ARG A 36 10.606 23.802 2.431 1.00 61.22 N1+ ATOM 538 NH2 ARG A 36 11.665 25.060 0.831 1.00 13.25 N ATOM 0 H ARG A 36 5.783 22.890 2.538 1.00 74.42 H new ATOM 0 HA ARG A 36 6.213 21.318 0.138 1.00 31.31 H new ATOM 0 HB2 ARG A 36 7.590 21.821 2.750 1.00 74.21 H new ATOM 0 HB3 ARG A 36 7.920 20.294 1.958 1.00 74.21 H new ATOM 0 HG2 ARG A 36 9.607 21.824 1.236 1.00 33.43 H new ATOM 0 HG3 ARG A 36 8.535 21.580 -0.128 1.00 33.43 H new ATOM 0 HD2 ARG A 36 7.560 23.709 0.071 1.00 52.41 H new ATOM 0 HD3 ARG A 36 7.979 23.860 1.766 1.00 52.41 H new ATOM 0 HE ARG A 36 9.581 24.695 -0.479 1.00 64.13 H new ATOM 0 HH11 ARG A 36 9.793 23.271 2.744 1.00 61.22 H new ATOM 0 HH12 ARG A 36 11.419 23.897 3.040 1.00 61.22 H new ATOM 0 HH21 ARG A 36 11.669 25.499 -0.090 1.00 13.25 H new ATOM 0 HH22 ARG A 36 12.476 25.152 1.443 1.00 13.25 H new ATOM 552 N PRO A 37 5.772 18.909 0.983 1.00 2.54 N ATOM 553 CA PRO A 37 5.174 17.604 1.283 1.00 73.11 C ATOM 554 C PRO A 37 5.650 17.042 2.618 1.00 25.00 C ATOM 555 O PRO A 37 6.793 17.259 3.022 1.00 22.30 O ATOM 556 CB PRO A 37 5.653 16.721 0.128 1.00 11.35 C ATOM 557 CG PRO A 37 6.916 17.360 -0.339 1.00 4.20 C ATOM 558 CD PRO A 37 6.734 18.837 -0.129 1.00 42.10 C ATOM 0 HA PRO A 37 4.089 17.662 1.371 1.00 73.11 H new ATOM 0 HB2 PRO A 37 5.826 15.697 0.458 1.00 11.35 H new ATOM 0 HB3 PRO A 37 4.912 16.678 -0.671 1.00 11.35 H new ATOM 0 HG2 PRO A 37 7.773 16.988 0.223 1.00 4.20 H new ATOM 0 HG3 PRO A 37 7.102 17.135 -1.389 1.00 4.20 H new ATOM 0 HD2 PRO A 37 7.675 19.326 0.122 1.00 42.10 H new ATOM 0 HD3 PRO A 37 6.350 19.326 -1.024 1.00 42.10 H new ATOM 566 N TYR A 38 4.768 16.316 3.296 1.00 62.25 N ATOM 567 CA TYR A 38 5.097 15.723 4.587 1.00 14.44 C ATOM 568 C TYR A 38 6.361 14.871 4.489 1.00 34.42 C ATOM 569 O TYR A 38 7.134 14.775 5.442 1.00 11.41 O ATOM 570 CB TYR A 38 3.933 14.871 5.093 1.00 22.13 C ATOM 571 CG TYR A 38 3.978 14.608 6.582 1.00 14.52 C ATOM 572 CD1 TYR A 38 4.940 13.771 7.132 1.00 30.11 C ATOM 573 CD2 TYR A 38 3.057 15.199 7.440 1.00 41.20 C ATOM 574 CE1 TYR A 38 4.984 13.527 8.489 1.00 14.55 C ATOM 575 CE2 TYR A 38 3.094 14.962 8.800 1.00 22.03 C ATOM 576 CZ TYR A 38 4.059 14.125 9.320 1.00 53.42 C ATOM 577 OH TYR A 38 4.099 13.887 10.675 1.00 22.44 O ATOM 0 H TYR A 38 3.820 16.124 2.973 1.00 62.25 H new ATOM 0 HA TYR A 38 5.279 16.533 5.294 1.00 14.44 H new ATOM 0 HB2 TYR A 38 2.995 15.370 4.849 1.00 22.13 H new ATOM 0 HB3 TYR A 38 3.934 13.918 4.564 1.00 22.13 H new ATOM 0 HD1 TYR A 38 5.667 13.302 6.485 1.00 30.11 H new ATOM 0 HD2 TYR A 38 2.300 15.855 7.036 1.00 41.20 H new ATOM 0 HE1 TYR A 38 5.738 12.872 8.899 1.00 14.55 H new ATOM 0 HE2 TYR A 38 2.371 15.429 9.453 1.00 22.03 H new ATOM 0 HH TYR A 38 3.379 14.385 11.116 1.00 22.44 H new ATOM 587 N ASP A 39 6.562 14.257 3.329 1.00 32.30 N ATOM 588 CA ASP A 39 7.730 13.414 3.103 1.00 33.55 C ATOM 589 C ASP A 39 8.469 13.836 1.837 1.00 15.11 C ATOM 590 O ASP A 39 8.139 13.392 0.735 1.00 13.04 O ATOM 591 CB ASP A 39 7.315 11.945 3.000 1.00 24.25 C ATOM 592 CG ASP A 39 6.015 11.764 2.243 1.00 54.15 C ATOM 593 OD1 ASP A 39 5.747 12.564 1.322 1.00 23.30 O1- ATOM 594 OD2 ASP A 39 5.263 10.821 2.571 1.00 4.51 O ATOM 0 H ASP A 39 5.931 14.327 2.530 1.00 32.30 H new ATOM 0 HA ASP A 39 8.403 13.535 3.952 1.00 33.55 H new ATOM 0 HB2 ASP A 39 8.104 11.381 2.502 1.00 24.25 H new ATOM 0 HB3 ASP A 39 7.210 11.529 4.002 1.00 24.25 H new ATOM 599 N THR A 40 9.467 14.698 1.999 1.00 42.33 N ATOM 600 CA THR A 40 10.249 15.182 0.868 1.00 51.22 C ATOM 601 C THR A 40 10.905 14.029 0.119 1.00 5.24 C ATOM 602 O THR A 40 11.247 14.151 -1.057 1.00 55.42 O ATOM 603 CB THR A 40 11.341 16.170 1.323 1.00 52.44 C ATOM 604 OG1 THR A 40 11.763 15.855 2.654 1.00 3.03 O ATOM 605 CG2 THR A 40 10.831 17.602 1.272 1.00 32.04 C ATOM 0 H THR A 40 9.753 15.076 2.902 1.00 42.33 H new ATOM 0 HA THR A 40 9.556 15.697 0.202 1.00 51.22 H new ATOM 0 HB THR A 40 12.188 16.079 0.643 1.00 52.44 H new ATOM 0 HG1 THR A 40 12.458 16.486 2.935 1.00 3.03 H new ATOM 0 HG21 THR A 40 11.619 18.281 1.598 1.00 32.04 H new ATOM 0 HG22 THR A 40 10.539 17.848 0.251 1.00 32.04 H new ATOM 0 HG23 THR A 40 9.969 17.705 1.931 1.00 32.04 H new ATOM 613 N THR A 41 11.078 12.904 0.807 1.00 61.40 N ATOM 614 CA THR A 41 11.694 11.727 0.207 1.00 21.31 C ATOM 615 C THR A 41 10.684 10.939 -0.620 1.00 74.10 C ATOM 616 O THR A 41 11.053 10.050 -1.385 1.00 32.32 O ATOM 617 CB THR A 41 12.298 10.800 1.278 1.00 11.20 C ATOM 618 OG1 THR A 41 12.951 9.689 0.653 1.00 50.03 O ATOM 619 CG2 THR A 41 11.221 10.294 2.225 1.00 40.10 C ATOM 0 H THR A 41 10.800 12.784 1.781 1.00 61.40 H new ATOM 0 HA THR A 41 12.492 12.086 -0.443 1.00 21.31 H new ATOM 0 HB THR A 41 13.026 11.372 1.853 1.00 11.20 H new ATOM 0 HG1 THR A 41 12.521 9.498 -0.207 1.00 50.03 H new ATOM 0 HG21 THR A 41 11.671 9.641 2.973 1.00 40.10 H new ATOM 0 HG22 THR A 41 10.746 11.140 2.721 1.00 40.10 H new ATOM 0 HG23 THR A 41 10.473 9.737 1.661 1.00 40.10 H new ATOM 627 N ALA A 42 9.408 11.274 -0.461 1.00 33.42 N ATOM 628 CA ALA A 42 8.344 10.598 -1.194 1.00 33.24 C ATOM 629 C ALA A 42 7.375 11.605 -1.806 1.00 22.22 C ATOM 630 O ALA A 42 6.216 11.285 -2.069 1.00 41.33 O ATOM 631 CB ALA A 42 7.600 9.637 -0.279 1.00 72.43 C ATOM 0 H ALA A 42 9.086 12.009 0.168 1.00 33.42 H new ATOM 0 HA ALA A 42 8.799 10.030 -2.005 1.00 33.24 H new ATOM 0 HB1 ALA A 42 6.809 9.140 -0.840 1.00 72.43 H new ATOM 0 HB2 ALA A 42 8.295 8.891 0.107 1.00 72.43 H new ATOM 0 HB3 ALA A 42 7.163 10.191 0.552 1.00 72.43 H new ATOM 637 N ALA A 43 7.857 12.824 -2.028 1.00 12.24 N ATOM 638 CA ALA A 43 7.034 13.876 -2.611 1.00 72.33 C ATOM 639 C ALA A 43 7.832 15.163 -2.791 1.00 51.10 C ATOM 640 O ALA A 43 8.918 15.314 -2.230 1.00 33.12 O ATOM 641 CB ALA A 43 5.810 14.130 -1.743 1.00 43.44 C ATOM 0 H ALA A 43 8.813 13.107 -1.813 1.00 12.24 H new ATOM 0 HA ALA A 43 6.706 13.542 -3.596 1.00 72.33 H new ATOM 0 HB1 ALA A 43 5.204 14.918 -2.190 1.00 43.44 H new ATOM 0 HB2 ALA A 43 5.220 13.216 -1.669 1.00 43.44 H new ATOM 0 HB3 ALA A 43 6.128 14.438 -0.747 1.00 43.44 H new ATOM 647 N PHE A 44 7.289 16.086 -3.576 1.00 14.41 N ATOM 648 CA PHE A 44 7.953 17.359 -3.832 1.00 61.30 C ATOM 649 C PHE A 44 6.961 18.517 -3.752 1.00 33.54 C ATOM 650 O PHE A 44 5.765 18.309 -3.542 1.00 25.14 O ATOM 651 CB PHE A 44 8.624 17.343 -5.206 1.00 4.30 C ATOM 652 CG PHE A 44 7.733 16.835 -6.303 1.00 44.33 C ATOM 653 CD1 PHE A 44 7.613 15.476 -6.545 1.00 14.45 C ATOM 654 CD2 PHE A 44 7.014 17.718 -7.093 1.00 25.23 C ATOM 655 CE1 PHE A 44 6.794 15.006 -7.552 1.00 52.44 C ATOM 656 CE2 PHE A 44 6.192 17.253 -8.101 1.00 31.10 C ATOM 657 CZ PHE A 44 6.082 15.895 -8.332 1.00 44.43 C ATOM 0 H PHE A 44 6.391 15.977 -4.046 1.00 14.41 H new ATOM 0 HA PHE A 44 8.715 17.502 -3.065 1.00 61.30 H new ATOM 0 HB2 PHE A 44 8.951 18.353 -5.453 1.00 4.30 H new ATOM 0 HB3 PHE A 44 9.518 16.721 -5.158 1.00 4.30 H new ATOM 0 HD1 PHE A 44 8.167 14.775 -5.938 1.00 14.45 H new ATOM 0 HD2 PHE A 44 7.097 18.781 -6.919 1.00 25.23 H new ATOM 0 HE1 PHE A 44 6.710 13.944 -7.729 1.00 52.44 H new ATOM 0 HE2 PHE A 44 5.635 17.951 -8.709 1.00 31.10 H new ATOM 0 HZ PHE A 44 5.441 15.530 -9.121 1.00 44.43 H new ATOM 667 N HIS A 45 7.466 19.734 -3.922 1.00 30.01 N ATOM 668 CA HIS A 45 6.625 20.924 -3.869 1.00 13.52 C ATOM 669 C HIS A 45 6.854 21.806 -5.093 1.00 32.25 C ATOM 670 O HIS A 45 7.791 21.590 -5.859 1.00 34.05 O ATOM 671 CB HIS A 45 6.907 21.719 -2.594 1.00 41.02 C ATOM 672 CG HIS A 45 8.196 22.479 -2.636 1.00 44.22 C ATOM 673 ND1 HIS A 45 9.426 21.890 -2.433 1.00 74.21 N ATOM 674 CD2 HIS A 45 8.443 23.791 -2.863 1.00 33.33 C ATOM 675 CE1 HIS A 45 10.372 22.807 -2.529 1.00 71.35 C ATOM 676 NE2 HIS A 45 9.804 23.969 -2.792 1.00 4.31 N ATOM 0 H HIS A 45 8.453 19.922 -4.098 1.00 30.01 H new ATOM 0 HA HIS A 45 5.584 20.602 -3.864 1.00 13.52 H new ATOM 0 HB2 HIS A 45 6.088 22.418 -2.423 1.00 41.02 H new ATOM 0 HB3 HIS A 45 6.925 21.035 -1.746 1.00 41.02 H new ATOM 0 HD2 HIS A 45 7.707 24.556 -3.063 1.00 33.33 H new ATOM 0 HE1 HIS A 45 11.432 22.635 -2.412 1.00 71.35 H new ATOM 0 HE2 HIS A 45 10.295 24.854 -2.921 1.00 4.31 H new ATOM 684 N GLY A 46 5.989 22.799 -5.272 1.00 15.53 N ATOM 685 CA GLY A 46 6.114 23.697 -6.405 1.00 51.15 C ATOM 686 C GLY A 46 4.819 24.419 -6.718 1.00 30.33 C ATOM 687 O GLY A 46 3.746 24.006 -6.274 1.00 1.11 O ATOM 0 H GLY A 46 5.204 22.998 -4.652 1.00 15.53 H new ATOM 0 HA2 GLY A 46 6.894 24.430 -6.200 1.00 51.15 H new ATOM 0 HA3 GLY A 46 6.431 23.130 -7.280 1.00 51.15 H new ATOM 691 N CYS A 47 4.916 25.500 -7.485 1.00 73.31 N ATOM 692 CA CYS A 47 3.743 26.284 -7.856 1.00 12.40 C ATOM 693 C CYS A 47 3.467 26.172 -9.353 1.00 61.22 C ATOM 694 O CYS A 47 4.331 26.467 -10.178 1.00 61.52 O ATOM 695 CB CYS A 47 3.940 27.750 -7.470 1.00 0.44 C ATOM 696 SG CYS A 47 3.420 28.148 -5.771 1.00 52.01 S ATOM 0 H CYS A 47 5.795 25.853 -7.862 1.00 73.31 H new ATOM 0 HA CYS A 47 2.884 25.886 -7.315 1.00 12.40 H new ATOM 0 HB2 CYS A 47 4.993 28.007 -7.586 1.00 0.44 H new ATOM 0 HB3 CYS A 47 3.381 28.376 -8.166 1.00 0.44 H new ATOM 701 N GLY A 48 2.256 25.744 -9.695 1.00 51.40 N ATOM 702 CA GLY A 48 1.886 25.602 -11.091 1.00 22.12 C ATOM 703 C GLY A 48 0.426 25.232 -11.270 1.00 74.05 C ATOM 704 O GLY A 48 -0.396 25.484 -10.391 1.00 74.34 O ATOM 0 H GLY A 48 1.524 25.493 -9.030 1.00 51.40 H new ATOM 0 HA2 GLY A 48 2.087 26.537 -11.614 1.00 22.12 H new ATOM 0 HA3 GLY A 48 2.511 24.838 -11.553 1.00 22.12 H new ATOM 708 N ARG A 49 0.105 24.635 -12.413 1.00 34.44 N ATOM 709 CA ARG A 49 -1.265 24.233 -12.707 1.00 43.42 C ATOM 710 C ARG A 49 -1.313 22.790 -13.205 1.00 72.42 C ATOM 711 O ARG A 49 -1.179 22.533 -14.401 1.00 32.25 O ATOM 712 CB ARG A 49 -1.882 25.164 -13.749 1.00 63.11 C ATOM 713 CG ARG A 49 -1.844 26.632 -13.354 1.00 51.12 C ATOM 714 CD ARG A 49 -2.153 27.537 -14.535 1.00 22.53 C ATOM 715 NE ARG A 49 -0.964 27.818 -15.335 1.00 64.14 N ATOM 716 CZ ARG A 49 -1.009 28.238 -16.594 1.00 64.40 C ATOM 717 NH1 ARG A 49 -2.176 28.424 -17.194 1.00 71.52 N1+ ATOM 718 NH2 ARG A 49 0.117 28.473 -17.257 1.00 63.11 N ATOM 0 H ARG A 49 0.775 24.419 -13.151 1.00 34.44 H new ATOM 0 HA ARG A 49 -1.842 24.301 -11.785 1.00 43.42 H new ATOM 0 HB2 ARG A 49 -1.355 25.037 -14.695 1.00 63.11 H new ATOM 0 HB3 ARG A 49 -2.917 24.869 -13.919 1.00 63.11 H new ATOM 0 HG2 ARG A 49 -2.565 26.814 -12.557 1.00 51.12 H new ATOM 0 HG3 ARG A 49 -0.860 26.877 -12.955 1.00 51.12 H new ATOM 0 HD2 ARG A 49 -2.910 27.067 -15.163 1.00 22.53 H new ATOM 0 HD3 ARG A 49 -2.576 28.474 -14.173 1.00 22.53 H new ATOM 0 HE ARG A 49 -0.050 27.684 -14.903 1.00 64.14 H new ATOM 0 HH11 ARG A 49 -3.044 28.244 -16.689 1.00 71.52 H new ATOM 0 HH12 ARG A 49 -2.207 28.747 -18.161 1.00 71.52 H new ATOM 0 HH21 ARG A 49 1.017 28.331 -16.799 1.00 63.11 H new ATOM 0 HH22 ARG A 49 0.082 28.796 -18.224 1.00 63.11 H new ATOM 732 N ILE A 50 -1.505 21.855 -12.279 1.00 45.20 N ATOM 733 CA ILE A 50 -1.572 20.442 -12.626 1.00 24.22 C ATOM 734 C ILE A 50 -3.014 19.996 -12.843 1.00 32.02 C ATOM 735 O ILE A 50 -3.323 18.806 -12.781 1.00 4.22 O ATOM 736 CB ILE A 50 -0.934 19.564 -11.532 1.00 43.24 C ATOM 737 CG1 ILE A 50 -1.576 19.858 -10.174 1.00 33.24 C ATOM 738 CG2 ILE A 50 0.567 19.796 -11.476 1.00 11.30 C ATOM 739 CD1 ILE A 50 -1.560 18.675 -9.231 1.00 33.13 C ATOM 0 H ILE A 50 -1.617 22.052 -11.284 1.00 45.20 H new ATOM 0 HA ILE A 50 -1.013 20.318 -13.554 1.00 24.22 H new ATOM 0 HB ILE A 50 -1.111 18.517 -11.777 1.00 43.24 H new ATOM 0 HG12 ILE A 50 -1.053 20.692 -9.707 1.00 33.24 H new ATOM 0 HG13 ILE A 50 -2.607 20.175 -10.329 1.00 33.24 H new ATOM 0 HG21 ILE A 50 1.003 19.169 -10.699 1.00 11.30 H new ATOM 0 HG22 ILE A 50 1.011 19.542 -12.439 1.00 11.30 H new ATOM 0 HG23 ILE A 50 0.765 20.844 -11.251 1.00 11.30 H new ATOM 0 HD11 ILE A 50 -2.031 18.955 -8.288 1.00 33.13 H new ATOM 0 HD12 ILE A 50 -2.108 17.846 -9.678 1.00 33.13 H new ATOM 0 HD13 ILE A 50 -0.530 18.371 -9.046 1.00 33.13 H new ATOM 751 N TRP A 51 -3.892 20.959 -13.101 1.00 65.10 N ATOM 752 CA TRP A 51 -5.302 20.665 -13.330 1.00 64.31 C ATOM 753 C TRP A 51 -5.852 21.498 -14.483 1.00 21.13 C ATOM 754 O TRP A 51 -5.333 22.565 -14.812 1.00 63.40 O ATOM 755 CB TRP A 51 -6.113 20.934 -12.061 1.00 25.32 C ATOM 756 CG TRP A 51 -5.844 19.946 -10.965 1.00 35.44 C ATOM 757 CD1 TRP A 51 -5.306 20.209 -9.738 1.00 65.11 C ATOM 758 CD2 TRP A 51 -6.100 18.538 -11.000 1.00 50.02 C ATOM 759 NE1 TRP A 51 -5.213 19.051 -9.007 1.00 72.11 N ATOM 760 CE2 TRP A 51 -5.694 18.010 -9.758 1.00 35.13 C ATOM 761 CE3 TRP A 51 -6.635 17.671 -11.957 1.00 1.24 C ATOM 762 CZ2 TRP A 51 -5.804 16.656 -9.453 1.00 0.23 C ATOM 763 CZ3 TRP A 51 -6.744 16.328 -11.651 1.00 32.24 C ATOM 764 CH2 TRP A 51 -6.331 15.831 -10.408 1.00 32.35 C ATOM 0 H TRP A 51 -3.653 21.949 -13.157 1.00 65.10 H new ATOM 0 HA TRP A 51 -5.389 19.611 -13.593 1.00 64.31 H new ATOM 0 HB2 TRP A 51 -5.887 21.937 -11.700 1.00 25.32 H new ATOM 0 HB3 TRP A 51 -7.175 20.915 -12.306 1.00 25.32 H new ATOM 0 HD1 TRP A 51 -4.999 21.185 -9.393 1.00 65.11 H new ATOM 0 HE1 TRP A 51 -4.845 18.977 -8.058 1.00 72.11 H new ATOM 0 HE3 TRP A 51 -6.957 18.044 -12.918 1.00 1.24 H new ATOM 0 HZ2 TRP A 51 -5.484 16.271 -8.496 1.00 0.23 H new ATOM 0 HZ3 TRP A 51 -7.155 15.649 -12.383 1.00 32.24 H new ATOM 0 HH2 TRP A 51 -6.431 14.776 -10.200 1.00 32.35 H new ATOM 775 N PRO A 52 -6.925 21.001 -15.114 1.00 33.22 N ATOM 776 CA PRO A 52 -7.568 21.685 -16.240 1.00 11.42 C ATOM 777 C PRO A 52 -8.287 22.959 -15.812 1.00 61.34 C ATOM 778 O PRO A 52 -8.251 23.971 -16.512 1.00 42.35 O ATOM 779 CB PRO A 52 -8.574 20.651 -16.755 1.00 73.34 C ATOM 780 CG PRO A 52 -8.867 19.789 -15.577 1.00 72.40 C ATOM 781 CD PRO A 52 -7.596 19.735 -14.776 1.00 33.43 C ATOM 0 HA PRO A 52 -6.844 22.006 -16.988 1.00 11.42 H new ATOM 0 HB2 PRO A 52 -9.478 21.131 -17.129 1.00 73.34 H new ATOM 0 HB3 PRO A 52 -8.158 20.069 -17.578 1.00 73.34 H new ATOM 0 HG2 PRO A 52 -9.684 20.202 -14.985 1.00 72.40 H new ATOM 0 HG3 PRO A 52 -9.173 18.791 -15.890 1.00 72.40 H new ATOM 0 HD2 PRO A 52 -7.797 19.660 -13.707 1.00 33.43 H new ATOM 0 HD3 PRO A 52 -6.987 18.873 -15.047 1.00 33.43 H new ATOM 789 N LYS A 53 -8.938 22.905 -14.654 1.00 42.35 N ATOM 790 CA LYS A 53 -9.665 24.056 -14.131 1.00 54.32 C ATOM 791 C LYS A 53 -8.738 25.255 -13.964 1.00 33.53 C ATOM 792 O LYS A 53 -9.130 26.394 -14.216 1.00 74.30 O ATOM 793 CB LYS A 53 -10.313 23.707 -12.788 1.00 22.44 C ATOM 794 CG LYS A 53 -11.739 23.200 -12.915 1.00 55.12 C ATOM 795 CD LYS A 53 -11.776 21.728 -13.289 1.00 65.22 C ATOM 796 CE LYS A 53 -11.971 21.539 -14.785 1.00 22.10 C ATOM 797 NZ LYS A 53 -13.373 21.814 -15.202 1.00 32.33 N1+ ATOM 0 H LYS A 53 -8.977 22.076 -14.060 1.00 42.35 H new ATOM 0 HA LYS A 53 -10.444 24.319 -14.847 1.00 54.32 H new ATOM 0 HB2 LYS A 53 -9.710 22.949 -12.289 1.00 22.44 H new ATOM 0 HB3 LYS A 53 -10.306 24.591 -12.150 1.00 22.44 H new ATOM 0 HG2 LYS A 53 -12.265 23.350 -11.972 1.00 55.12 H new ATOM 0 HG3 LYS A 53 -12.267 23.782 -13.671 1.00 55.12 H new ATOM 0 HD2 LYS A 53 -10.847 21.249 -12.978 1.00 65.22 H new ATOM 0 HD3 LYS A 53 -12.585 21.235 -12.750 1.00 65.22 H new ATOM 0 HE2 LYS A 53 -11.295 22.202 -15.326 1.00 22.10 H new ATOM 0 HE3 LYS A 53 -11.704 20.518 -15.060 1.00 22.10 H new ATOM 0 HZ1 LYS A 53 -13.507 21.513 -16.189 1.00 32.33 H new ATOM 0 HZ2 LYS A 53 -14.027 21.288 -14.588 1.00 32.33 H new ATOM 0 HZ3 LYS A 53 -13.566 22.833 -15.121 1.00 32.33 H new ATOM 811 N ASP A 54 -7.508 24.989 -13.538 1.00 52.15 N ATOM 812 CA ASP A 54 -6.523 26.047 -13.341 1.00 1.22 C ATOM 813 C ASP A 54 -6.101 26.655 -14.675 1.00 22.44 C ATOM 814 O ASP A 54 -5.754 27.834 -14.751 1.00 3.21 O ATOM 815 CB ASP A 54 -5.298 25.502 -12.605 1.00 23.13 C ATOM 816 CG ASP A 54 -5.507 25.433 -11.104 1.00 24.34 C ATOM 817 OD1 ASP A 54 -6.193 24.496 -10.644 1.00 52.31 O ATOM 818 OD2 ASP A 54 -4.985 26.314 -10.391 1.00 70.21 O1- ATOM 0 H ASP A 54 -7.169 24.051 -13.323 1.00 52.15 H new ATOM 0 HA ASP A 54 -6.983 26.828 -12.737 1.00 1.22 H new ATOM 0 HB2 ASP A 54 -5.064 24.507 -12.982 1.00 23.13 H new ATOM 0 HB3 ASP A 54 -4.437 26.135 -12.820 1.00 23.13 H new ATOM 823 N LYS A 55 -6.134 25.841 -15.725 1.00 0.11 N ATOM 824 CA LYS A 55 -5.756 26.297 -17.058 1.00 71.30 C ATOM 825 C LYS A 55 -6.788 27.276 -17.611 1.00 30.04 C ATOM 826 O LYS A 55 -6.436 28.256 -18.268 1.00 33.44 O ATOM 827 CB LYS A 55 -5.611 25.104 -18.006 1.00 4.34 C ATOM 828 CG LYS A 55 -4.185 24.871 -18.476 1.00 61.13 C ATOM 829 CD LYS A 55 -3.804 23.402 -18.399 1.00 32.24 C ATOM 830 CE LYS A 55 -2.335 23.226 -18.048 1.00 73.20 C ATOM 831 NZ LYS A 55 -1.444 23.679 -19.152 1.00 23.02 N1+ ATOM 0 H LYS A 55 -6.418 24.863 -15.679 1.00 0.11 H new ATOM 0 HA LYS A 55 -4.798 26.811 -16.981 1.00 71.30 H new ATOM 0 HB2 LYS A 55 -5.971 24.206 -17.504 1.00 4.34 H new ATOM 0 HB3 LYS A 55 -6.250 25.261 -18.875 1.00 4.34 H new ATOM 0 HG2 LYS A 55 -4.078 25.222 -19.502 1.00 61.13 H new ATOM 0 HG3 LYS A 55 -3.499 25.458 -17.865 1.00 61.13 H new ATOM 0 HD2 LYS A 55 -4.420 22.904 -17.651 1.00 32.24 H new ATOM 0 HD3 LYS A 55 -4.011 22.921 -19.355 1.00 32.24 H new ATOM 0 HE2 LYS A 55 -2.108 23.789 -17.143 1.00 73.20 H new ATOM 0 HE3 LYS A 55 -2.137 22.177 -17.828 1.00 73.20 H new ATOM 0 HZ1 LYS A 55 -0.451 23.543 -18.875 1.00 23.02 H new ATOM 0 HZ2 LYS A 55 -1.643 23.124 -20.009 1.00 23.02 H new ATOM 0 HZ3 LYS A 55 -1.615 24.687 -19.345 1.00 23.02 H new ATOM 845 N ARG A 56 -8.059 27.004 -17.340 1.00 42.23 N ATOM 846 CA ARG A 56 -9.141 27.861 -17.811 1.00 60.15 C ATOM 847 C ARG A 56 -9.068 29.236 -17.156 1.00 33.12 C ATOM 848 O ARG A 56 -9.278 30.258 -17.811 1.00 23.12 O ATOM 849 CB ARG A 56 -10.497 27.215 -17.517 1.00 63.23 C ATOM 850 CG ARG A 56 -10.553 25.734 -17.855 1.00 4.43 C ATOM 851 CD ARG A 56 -11.978 25.278 -18.125 1.00 71.40 C ATOM 852 NE ARG A 56 -12.763 25.179 -16.898 1.00 11.52 N ATOM 853 CZ ARG A 56 -14.090 25.146 -16.876 1.00 41.21 C ATOM 854 NH1 ARG A 56 -14.778 25.204 -18.008 1.00 51.32 N1+ ATOM 855 NH2 ARG A 56 -14.733 25.054 -15.719 1.00 63.40 N ATOM 0 H ARG A 56 -8.366 26.197 -16.797 1.00 42.23 H new ATOM 0 HA ARG A 56 -9.031 27.984 -18.888 1.00 60.15 H new ATOM 0 HB2 ARG A 56 -10.731 27.347 -16.461 1.00 63.23 H new ATOM 0 HB3 ARG A 56 -11.269 27.737 -18.082 1.00 63.23 H new ATOM 0 HG2 ARG A 56 -9.934 25.536 -18.730 1.00 4.43 H new ATOM 0 HG3 ARG A 56 -10.135 25.156 -17.031 1.00 4.43 H new ATOM 0 HD2 ARG A 56 -12.459 25.978 -18.808 1.00 71.40 H new ATOM 0 HD3 ARG A 56 -11.960 24.309 -18.623 1.00 71.40 H new ATOM 0 HE ARG A 56 -12.265 25.133 -16.009 1.00 11.52 H new ATOM 0 HH11 ARG A 56 -14.288 25.274 -18.900 1.00 51.32 H new ATOM 0 HH12 ARG A 56 -15.797 25.178 -17.987 1.00 51.32 H new ATOM 0 HH21 ARG A 56 -14.208 25.009 -14.846 1.00 63.40 H new ATOM 0 HH22 ARG A 56 -15.753 25.029 -15.703 1.00 63.40 H new ATOM 869 N GLU A 57 -8.771 29.255 -15.861 1.00 1.14 N ATOM 870 CA GLU A 57 -8.672 30.507 -15.119 1.00 73.50 C ATOM 871 C GLU A 57 -7.306 31.157 -15.325 1.00 75.12 C ATOM 872 O GLU A 57 -7.145 32.363 -15.140 1.00 65.11 O ATOM 873 CB GLU A 57 -8.911 30.261 -13.627 1.00 24.12 C ATOM 874 CG GLU A 57 -10.295 29.717 -13.314 1.00 62.23 C ATOM 875 CD GLU A 57 -11.372 30.326 -14.189 1.00 4.11 C ATOM 876 OE1 GLU A 57 -11.639 31.537 -14.046 1.00 34.10 O1- ATOM 877 OE2 GLU A 57 -11.950 29.591 -15.018 1.00 2.34 O ATOM 0 H GLU A 57 -8.595 28.419 -15.304 1.00 1.14 H new ATOM 0 HA GLU A 57 -9.438 31.184 -15.497 1.00 73.50 H new ATOM 0 HB2 GLU A 57 -8.162 29.560 -13.258 1.00 24.12 H new ATOM 0 HB3 GLU A 57 -8.766 31.196 -13.085 1.00 24.12 H new ATOM 0 HG2 GLU A 57 -10.294 28.635 -13.445 1.00 62.23 H new ATOM 0 HG3 GLU A 57 -10.530 29.911 -12.267 1.00 62.23 H new ATOM 884 N LYS A 58 -6.325 30.347 -15.710 1.00 50.53 N ATOM 885 CA LYS A 58 -4.973 30.840 -15.943 1.00 42.02 C ATOM 886 C LYS A 58 -4.369 31.400 -14.659 1.00 73.23 C ATOM 887 O LYS A 58 -4.052 32.587 -14.578 1.00 73.04 O ATOM 888 CB LYS A 58 -4.982 31.918 -17.029 1.00 61.50 C ATOM 889 CG LYS A 58 -5.840 31.565 -18.231 1.00 44.31 C ATOM 890 CD LYS A 58 -5.082 31.760 -19.534 1.00 22.35 C ATOM 891 CE LYS A 58 -3.904 30.803 -19.641 1.00 42.41 C ATOM 892 NZ LYS A 58 -3.443 30.647 -21.048 1.00 3.31 N1+ ATOM 0 H LYS A 58 -6.442 29.346 -15.867 1.00 50.53 H new ATOM 0 HA LYS A 58 -4.360 30.003 -16.276 1.00 42.02 H new ATOM 0 HB2 LYS A 58 -5.342 32.852 -16.598 1.00 61.50 H new ATOM 0 HB3 LYS A 58 -3.959 32.094 -17.363 1.00 61.50 H new ATOM 0 HG2 LYS A 58 -6.170 30.529 -18.152 1.00 44.31 H new ATOM 0 HG3 LYS A 58 -6.736 32.185 -18.234 1.00 44.31 H new ATOM 0 HD2 LYS A 58 -5.757 31.604 -20.376 1.00 22.35 H new ATOM 0 HD3 LYS A 58 -4.725 32.788 -19.598 1.00 22.35 H new ATOM 0 HE2 LYS A 58 -3.081 31.170 -19.028 1.00 42.41 H new ATOM 0 HE3 LYS A 58 -4.189 29.830 -19.242 1.00 42.41 H new ATOM 0 HZ1 LYS A 58 -2.639 29.987 -21.079 1.00 3.31 H new ATOM 0 HZ2 LYS A 58 -4.221 30.273 -21.629 1.00 3.31 H new ATOM 0 HZ3 LYS A 58 -3.147 31.572 -21.421 1.00 3.31 H new ATOM 906 N VAL A 59 -4.213 30.539 -13.660 1.00 2.35 N ATOM 907 CA VAL A 59 -3.644 30.948 -12.380 1.00 3.13 C ATOM 908 C VAL A 59 -2.924 29.787 -11.704 1.00 32.04 C ATOM 909 O VAL A 59 -3.522 28.745 -11.435 1.00 24.43 O ATOM 910 CB VAL A 59 -4.729 31.489 -11.432 1.00 0.14 C ATOM 911 CG1 VAL A 59 -5.841 30.467 -11.254 1.00 75.04 C ATOM 912 CG2 VAL A 59 -4.121 31.868 -10.088 1.00 61.33 C ATOM 0 H VAL A 59 -4.472 29.554 -13.711 1.00 2.35 H new ATOM 0 HA VAL A 59 -2.928 31.742 -12.590 1.00 3.13 H new ATOM 0 HB VAL A 59 -5.161 32.386 -11.876 1.00 0.14 H new ATOM 0 HG11 VAL A 59 -6.599 30.867 -10.581 1.00 75.04 H new ATOM 0 HG12 VAL A 59 -6.294 30.250 -12.221 1.00 75.04 H new ATOM 0 HG13 VAL A 59 -5.429 29.550 -10.832 1.00 75.04 H new ATOM 0 HG21 VAL A 59 -4.902 32.249 -9.430 1.00 61.33 H new ATOM 0 HG22 VAL A 59 -3.662 30.989 -9.636 1.00 61.33 H new ATOM 0 HG23 VAL A 59 -3.364 32.638 -10.235 1.00 61.33 H new ATOM 922 N ASP A 60 -1.638 29.975 -11.427 1.00 14.15 N ATOM 923 CA ASP A 60 -0.836 28.943 -10.780 1.00 22.51 C ATOM 924 C ASP A 60 -1.113 28.903 -9.280 1.00 13.20 C ATOM 925 O ASP A 60 -1.152 29.941 -8.618 1.00 44.21 O ATOM 926 CB ASP A 60 0.652 29.192 -11.029 1.00 60.44 C ATOM 927 CG ASP A 60 0.947 29.524 -12.479 1.00 44.41 C ATOM 928 OD1 ASP A 60 1.034 28.584 -13.298 1.00 43.53 O1- ATOM 929 OD2 ASP A 60 1.092 30.723 -12.795 1.00 45.21 O ATOM 0 H ASP A 60 -1.129 30.833 -11.640 1.00 14.15 H new ATOM 0 HA ASP A 60 -1.112 27.980 -11.210 1.00 22.51 H new ATOM 0 HB2 ASP A 60 0.992 30.011 -10.395 1.00 60.44 H new ATOM 0 HB3 ASP A 60 1.219 28.308 -10.739 1.00 60.44 H new ATOM 934 N ARG A 61 -1.307 27.699 -8.750 1.00 3.03 N ATOM 935 CA ARG A 61 -1.581 27.525 -7.330 1.00 14.00 C ATOM 936 C ARG A 61 -0.686 26.443 -6.731 1.00 1.23 C ATOM 937 O ARG A 61 -0.144 25.604 -7.450 1.00 63.34 O ATOM 938 CB ARG A 61 -3.052 27.161 -7.114 1.00 5.22 C ATOM 939 CG ARG A 61 -4.022 28.143 -7.749 1.00 53.15 C ATOM 940 CD ARG A 61 -5.308 28.251 -6.946 1.00 54.13 C ATOM 941 NE ARG A 61 -6.185 27.103 -7.158 1.00 11.11 N ATOM 942 CZ ARG A 61 -6.970 26.963 -8.220 1.00 44.10 C ATOM 943 NH1 ARG A 61 -6.988 27.895 -9.164 1.00 75.50 N1+ ATOM 944 NH2 ARG A 61 -7.739 25.888 -8.342 1.00 12.20 N ATOM 0 H ARG A 61 -1.279 26.830 -9.284 1.00 3.03 H new ATOM 0 HA ARG A 61 -1.368 28.468 -6.827 1.00 14.00 H new ATOM 0 HB2 ARG A 61 -3.235 26.167 -7.522 1.00 5.22 H new ATOM 0 HB3 ARG A 61 -3.251 27.108 -6.044 1.00 5.22 H new ATOM 0 HG2 ARG A 61 -3.553 29.124 -7.821 1.00 53.15 H new ATOM 0 HG3 ARG A 61 -4.252 27.824 -8.766 1.00 53.15 H new ATOM 0 HD2 ARG A 61 -5.067 28.332 -5.886 1.00 54.13 H new ATOM 0 HD3 ARG A 61 -5.833 29.165 -7.225 1.00 54.13 H new ATOM 0 HE ARG A 61 -6.195 26.368 -6.451 1.00 11.11 H new ATOM 0 HH11 ARG A 61 -6.398 28.722 -9.075 1.00 75.50 H new ATOM 0 HH12 ARG A 61 -7.592 27.784 -9.978 1.00 75.50 H new ATOM 0 HH21 ARG A 61 -7.728 25.168 -7.620 1.00 12.20 H new ATOM 0 HH22 ARG A 61 -8.341 25.782 -9.158 1.00 12.20 H new ATOM 958 N CYS A 62 -0.534 26.471 -5.412 1.00 42.04 N ATOM 959 CA CYS A 62 0.297 25.497 -4.715 1.00 0.35 C ATOM 960 C CYS A 62 -0.189 24.076 -4.988 1.00 41.03 C ATOM 961 O CYS A 62 -1.390 23.807 -4.984 1.00 41.35 O ATOM 962 CB CYS A 62 0.287 25.771 -3.211 1.00 62.15 C ATOM 963 SG CYS A 62 1.094 24.475 -2.214 1.00 73.51 S ATOM 0 H CYS A 62 -0.976 27.159 -4.803 1.00 42.04 H new ATOM 0 HA CYS A 62 1.317 25.592 -5.087 1.00 0.35 H new ATOM 0 HB2 CYS A 62 0.785 26.722 -3.022 1.00 62.15 H new ATOM 0 HB3 CYS A 62 -0.745 25.880 -2.879 1.00 62.15 H new ATOM 968 N TYR A 63 0.753 23.170 -5.226 1.00 45.52 N ATOM 969 CA TYR A 63 0.423 21.778 -5.503 1.00 14.20 C ATOM 970 C TYR A 63 1.478 20.841 -4.922 1.00 21.05 C ATOM 971 O TYR A 63 2.640 21.217 -4.768 1.00 3.33 O ATOM 972 CB TYR A 63 0.297 21.551 -7.010 1.00 45.41 C ATOM 973 CG TYR A 63 1.624 21.567 -7.737 1.00 52.45 C ATOM 974 CD1 TYR A 63 2.388 20.413 -7.854 1.00 1.01 C ATOM 975 CD2 TYR A 63 2.112 22.736 -8.305 1.00 72.13 C ATOM 976 CE1 TYR A 63 3.601 20.423 -8.516 1.00 53.34 C ATOM 977 CE2 TYR A 63 3.322 22.755 -8.971 1.00 13.22 C ATOM 978 CZ TYR A 63 4.063 21.597 -9.074 1.00 70.24 C ATOM 979 OH TYR A 63 5.270 21.612 -9.734 1.00 43.32 O ATOM 0 H TYR A 63 1.752 23.376 -5.233 1.00 45.52 H new ATOM 0 HA TYR A 63 -0.533 21.557 -5.028 1.00 14.20 H new ATOM 0 HB2 TYR A 63 -0.192 20.593 -7.185 1.00 45.41 H new ATOM 0 HB3 TYR A 63 -0.349 22.321 -7.432 1.00 45.41 H new ATOM 0 HD1 TYR A 63 2.028 19.492 -7.420 1.00 1.01 H new ATOM 0 HD2 TYR A 63 1.536 23.646 -8.225 1.00 72.13 H new ATOM 0 HE1 TYR A 63 4.184 19.517 -8.596 1.00 53.34 H new ATOM 0 HE2 TYR A 63 3.686 23.673 -9.409 1.00 13.22 H new ATOM 0 HH TYR A 63 5.449 22.516 -10.069 1.00 43.32 H new ATOM 989 N ILE A 64 1.064 19.619 -4.603 1.00 55.33 N ATOM 990 CA ILE A 64 1.974 18.628 -4.042 1.00 5.43 C ATOM 991 C ILE A 64 1.667 17.234 -4.579 1.00 12.54 C ATOM 992 O ILE A 64 0.548 16.738 -4.446 1.00 4.15 O ATOM 993 CB ILE A 64 1.896 18.601 -2.503 1.00 2.33 C ATOM 994 CG1 ILE A 64 2.280 19.966 -1.927 1.00 75.43 C ATOM 995 CG2 ILE A 64 2.801 17.512 -1.946 1.00 44.01 C ATOM 996 CD1 ILE A 64 2.124 20.053 -0.425 1.00 11.12 C ATOM 0 H ILE A 64 0.105 19.292 -4.723 1.00 55.33 H new ATOM 0 HA ILE A 64 2.981 18.917 -4.343 1.00 5.43 H new ATOM 0 HB ILE A 64 0.870 18.379 -2.210 1.00 2.33 H new ATOM 0 HG12 ILE A 64 3.315 20.184 -2.190 1.00 75.43 H new ATOM 0 HG13 ILE A 64 1.664 20.735 -2.393 1.00 75.43 H new ATOM 0 HG21 ILE A 64 2.735 17.505 -0.858 1.00 44.01 H new ATOM 0 HG22 ILE A 64 2.486 16.543 -2.335 1.00 44.01 H new ATOM 0 HG23 ILE A 64 3.831 17.706 -2.246 1.00 44.01 H new ATOM 0 HD11 ILE A 64 2.414 21.048 -0.086 1.00 11.12 H new ATOM 0 HD12 ILE A 64 1.084 19.866 -0.156 1.00 11.12 H new ATOM 0 HD13 ILE A 64 2.761 19.308 0.051 1.00 11.12 H new ATOM 1008 N CYS A 65 2.669 16.606 -5.185 1.00 21.21 N ATOM 1009 CA CYS A 65 2.508 15.269 -5.742 1.00 73.21 C ATOM 1010 C CYS A 65 3.524 14.303 -5.138 1.00 10.41 C ATOM 1011 O CYS A 65 4.598 14.711 -4.696 1.00 53.41 O ATOM 1012 CB CYS A 65 2.663 15.305 -7.264 1.00 24.12 C ATOM 1013 SG CYS A 65 1.373 16.264 -8.119 1.00 3.43 S ATOM 0 H CYS A 65 3.602 17.002 -5.303 1.00 21.21 H new ATOM 0 HA CYS A 65 1.506 14.917 -5.495 1.00 73.21 H new ATOM 0 HB2 CYS A 65 3.637 15.727 -7.510 1.00 24.12 H new ATOM 0 HB3 CYS A 65 2.653 14.283 -7.644 1.00 24.12 H new ATOM 1018 N ASN A 66 3.178 13.019 -5.126 1.00 44.32 N ATOM 1019 CA ASN A 66 4.060 11.995 -4.577 1.00 53.41 C ATOM 1020 C ASN A 66 5.278 11.790 -5.472 1.00 40.54 C ATOM 1021 O ASN A 66 5.300 12.237 -6.618 1.00 42.44 O ATOM 1022 CB ASN A 66 3.302 10.674 -4.416 1.00 4.34 C ATOM 1023 CG ASN A 66 2.801 10.130 -5.740 1.00 53.40 C ATOM 1024 OD1 ASN A 66 2.773 10.841 -6.745 1.00 23.11 O ATOM 1025 ND2 ASN A 66 2.402 8.865 -5.745 1.00 12.22 N ATOM 0 H ASN A 66 2.294 12.663 -5.490 1.00 44.32 H new ATOM 0 HA ASN A 66 4.403 12.331 -3.599 1.00 53.41 H new ATOM 0 HB2 ASN A 66 3.956 9.938 -3.948 1.00 4.34 H new ATOM 0 HB3 ASN A 66 2.457 10.823 -3.744 1.00 4.34 H new ATOM 0 HD21 ASN A 66 2.054 8.443 -6.606 1.00 12.22 H new ATOM 0 HD22 ASN A 66 2.443 8.314 -4.888 1.00 12.22 H new ATOM 1032 N ASN A 67 6.288 11.112 -4.939 1.00 11.55 N ATOM 1033 CA ASN A 67 7.510 10.847 -5.690 1.00 15.23 C ATOM 1034 C ASN A 67 7.207 10.074 -6.970 1.00 64.24 C ATOM 1035 O ASN A 67 7.906 10.215 -7.972 1.00 61.44 O ATOM 1036 CB ASN A 67 8.502 10.061 -4.830 1.00 20.14 C ATOM 1037 CG ASN A 67 8.007 8.664 -4.507 1.00 74.45 C ATOM 1038 OD1 ASN A 67 6.826 8.461 -4.227 1.00 73.43 O ATOM 1039 ND2 ASN A 67 8.911 7.691 -4.549 1.00 24.13 N ATOM 0 H ASN A 67 6.285 10.736 -3.991 1.00 11.55 H new ATOM 0 HA ASN A 67 7.953 11.805 -5.962 1.00 15.23 H new ATOM 0 HB2 ASN A 67 9.457 9.994 -5.351 1.00 20.14 H new ATOM 0 HB3 ASN A 67 8.683 10.603 -3.902 1.00 20.14 H new ATOM 0 HD21 ASN A 67 8.636 6.730 -4.344 1.00 24.13 H new ATOM 0 HD22 ASN A 67 9.880 7.905 -4.786 1.00 24.13 H new ATOM 1046 N GLU A 68 6.158 9.258 -6.927 1.00 2.34 N ATOM 1047 CA GLU A 68 5.763 8.464 -8.084 1.00 64.21 C ATOM 1048 C GLU A 68 5.018 9.320 -9.104 1.00 23.15 C ATOM 1049 O GLU A 68 4.757 8.886 -10.226 1.00 62.10 O ATOM 1050 CB GLU A 68 4.883 7.290 -7.647 1.00 13.03 C ATOM 1051 CG GLU A 68 5.558 6.357 -6.656 1.00 32.42 C ATOM 1052 CD GLU A 68 6.208 5.163 -7.328 1.00 43.55 C ATOM 1053 OE1 GLU A 68 5.651 4.675 -8.335 1.00 12.11 O ATOM 1054 OE2 GLU A 68 7.269 4.716 -6.849 1.00 63.23 O1- ATOM 0 H GLU A 68 5.568 9.130 -6.105 1.00 2.34 H new ATOM 0 HA GLU A 68 6.668 8.077 -8.553 1.00 64.21 H new ATOM 0 HB2 GLU A 68 3.968 7.680 -7.201 1.00 13.03 H new ATOM 0 HB3 GLU A 68 4.590 6.719 -8.528 1.00 13.03 H new ATOM 0 HG2 GLU A 68 6.313 6.911 -6.098 1.00 32.42 H new ATOM 0 HG3 GLU A 68 4.821 6.006 -5.933 1.00 32.42 H new ATOM 1061 N LYS A 69 4.676 10.541 -8.705 1.00 71.44 N ATOM 1062 CA LYS A 69 3.962 11.461 -9.582 1.00 40.30 C ATOM 1063 C LYS A 69 2.663 10.836 -10.084 1.00 12.13 C ATOM 1064 O LYS A 69 2.149 11.209 -11.139 1.00 32.33 O ATOM 1065 CB LYS A 69 4.843 11.854 -10.770 1.00 41.01 C ATOM 1066 CG LYS A 69 5.835 12.958 -10.451 1.00 21.00 C ATOM 1067 CD LYS A 69 6.905 13.074 -11.525 1.00 71.15 C ATOM 1068 CE LYS A 69 7.946 14.122 -11.163 1.00 4.11 C ATOM 1069 NZ LYS A 69 8.745 14.544 -12.348 1.00 61.00 N1+ ATOM 0 H LYS A 69 4.882 10.916 -7.779 1.00 71.44 H new ATOM 0 HA LYS A 69 3.717 12.355 -9.008 1.00 40.30 H new ATOM 0 HB2 LYS A 69 5.388 10.975 -11.114 1.00 41.01 H new ATOM 0 HB3 LYS A 69 4.206 12.176 -11.594 1.00 41.01 H new ATOM 0 HG2 LYS A 69 5.307 13.907 -10.358 1.00 21.00 H new ATOM 0 HG3 LYS A 69 6.305 12.759 -9.488 1.00 21.00 H new ATOM 0 HD2 LYS A 69 7.392 12.108 -11.661 1.00 71.15 H new ATOM 0 HD3 LYS A 69 6.441 13.334 -12.476 1.00 71.15 H new ATOM 0 HE2 LYS A 69 7.451 14.991 -10.731 1.00 4.11 H new ATOM 0 HE3 LYS A 69 8.613 13.722 -10.399 1.00 4.11 H new ATOM 0 HZ1 LYS A 69 9.443 15.259 -12.059 1.00 61.00 H new ATOM 0 HZ2 LYS A 69 9.238 13.719 -12.746 1.00 61.00 H new ATOM 0 HZ3 LYS A 69 8.112 14.949 -13.067 1.00 61.00 H new ATOM 1083 N THR A 70 2.135 9.885 -9.320 1.00 30.31 N ATOM 1084 CA THR A 70 0.898 9.210 -9.686 1.00 22.31 C ATOM 1085 C THR A 70 -0.309 9.882 -9.040 1.00 43.33 C ATOM 1086 O THR A 70 -1.368 10.006 -9.656 1.00 43.31 O ATOM 1087 CB THR A 70 0.924 7.725 -9.276 1.00 53.45 C ATOM 1088 OG1 THR A 70 0.963 7.612 -7.848 1.00 5.25 O ATOM 1089 CG2 THR A 70 2.129 7.018 -9.879 1.00 43.40 C ATOM 0 H THR A 70 2.546 9.565 -8.443 1.00 30.31 H new ATOM 0 HA THR A 70 0.812 9.279 -10.770 1.00 22.31 H new ATOM 0 HB THR A 70 0.018 7.250 -9.653 1.00 53.45 H new ATOM 0 HG1 THR A 70 1.294 6.724 -7.599 1.00 5.25 H new ATOM 0 HG21 THR A 70 2.126 5.971 -9.576 1.00 43.40 H new ATOM 0 HG22 THR A 70 2.081 7.081 -10.966 1.00 43.40 H new ATOM 0 HG23 THR A 70 3.044 7.495 -9.528 1.00 43.40 H new ATOM 1097 N LEU A 71 -0.141 10.316 -7.796 1.00 55.15 N ATOM 1098 CA LEU A 71 -1.217 10.978 -7.064 1.00 63.21 C ATOM 1099 C LEU A 71 -0.873 12.440 -6.796 1.00 74.32 C ATOM 1100 O LEU A 71 0.290 12.789 -6.596 1.00 71.24 O ATOM 1101 CB LEU A 71 -1.483 10.254 -5.744 1.00 51.23 C ATOM 1102 CG LEU A 71 -2.873 10.451 -5.138 1.00 34.13 C ATOM 1103 CD1 LEU A 71 -3.840 9.404 -5.670 1.00 32.00 C ATOM 1104 CD2 LEU A 71 -2.806 10.395 -3.620 1.00 23.13 C ATOM 0 H LEU A 71 0.729 10.222 -7.272 1.00 55.15 H new ATOM 0 HA LEU A 71 -2.117 10.942 -7.678 1.00 63.21 H new ATOM 0 HB2 LEU A 71 -1.325 9.187 -5.900 1.00 51.23 H new ATOM 0 HB3 LEU A 71 -0.741 10.583 -5.016 1.00 51.23 H new ATOM 0 HG LEU A 71 -3.239 11.436 -5.429 1.00 34.13 H new ATOM 0 HD11 LEU A 71 -4.824 9.560 -5.228 1.00 32.00 H new ATOM 0 HD12 LEU A 71 -3.911 9.492 -6.754 1.00 32.00 H new ATOM 0 HD13 LEU A 71 -3.479 8.409 -5.410 1.00 32.00 H new ATOM 0 HD21 LEU A 71 -3.804 10.537 -3.206 1.00 23.13 H new ATOM 0 HD22 LEU A 71 -2.419 9.425 -3.308 1.00 23.13 H new ATOM 0 HD23 LEU A 71 -2.147 11.183 -3.256 1.00 23.13 H new ATOM 1116 N CYS A 72 -1.894 13.290 -6.789 1.00 53.03 N ATOM 1117 CA CYS A 72 -1.702 14.714 -6.544 1.00 32.24 C ATOM 1118 C CYS A 72 -2.890 15.301 -5.786 1.00 44.23 C ATOM 1119 O CYS A 72 -3.954 14.687 -5.709 1.00 42.24 O ATOM 1120 CB CYS A 72 -1.507 15.459 -7.865 1.00 15.44 C ATOM 1121 SG CYS A 72 -0.014 14.964 -8.786 1.00 43.01 S ATOM 0 H CYS A 72 -2.863 13.017 -6.950 1.00 53.03 H new ATOM 0 HA CYS A 72 -0.808 14.834 -5.932 1.00 32.24 H new ATOM 0 HB2 CYS A 72 -2.381 15.294 -8.495 1.00 15.44 H new ATOM 0 HB3 CYS A 72 -1.458 16.529 -7.662 1.00 15.44 H new ATOM 1126 N THR A 73 -2.699 16.492 -5.230 1.00 61.13 N ATOM 1127 CA THR A 73 -3.754 17.162 -4.477 1.00 22.22 C ATOM 1128 C THR A 73 -4.989 17.386 -5.343 1.00 44.15 C ATOM 1129 O THR A 73 -4.883 17.580 -6.554 1.00 61.12 O ATOM 1130 CB THR A 73 -3.275 18.517 -3.925 1.00 35.12 C ATOM 1131 OG1 THR A 73 -2.332 19.110 -4.825 1.00 31.14 O ATOM 1132 CG2 THR A 73 -2.637 18.347 -2.553 1.00 55.11 C ATOM 0 H THR A 73 -1.824 17.014 -5.286 1.00 61.13 H new ATOM 0 HA THR A 73 -4.012 16.509 -3.643 1.00 22.22 H new ATOM 0 HB THR A 73 -4.142 19.171 -3.828 1.00 35.12 H new ATOM 0 HG1 THR A 73 -2.035 19.972 -4.466 1.00 31.14 H new ATOM 0 HG21 THR A 73 -2.306 19.317 -2.183 1.00 55.11 H new ATOM 0 HG22 THR A 73 -3.367 17.925 -1.862 1.00 55.11 H new ATOM 0 HG23 THR A 73 -1.781 17.677 -2.630 1.00 55.11 H new ATOM 1140 N SER A 74 -6.158 17.362 -4.715 1.00 30.10 N ATOM 1141 CA SER A 74 -7.415 17.559 -5.429 1.00 62.43 C ATOM 1142 C SER A 74 -7.403 18.881 -6.192 1.00 35.40 C ATOM 1143 O SER A 74 -6.636 19.789 -5.872 1.00 60.23 O ATOM 1144 CB SER A 74 -8.592 17.532 -4.452 1.00 23.42 C ATOM 1145 OG SER A 74 -9.726 18.177 -5.003 1.00 21.12 O ATOM 0 H SER A 74 -6.263 17.208 -3.712 1.00 30.10 H new ATOM 0 HA SER A 74 -7.529 16.745 -6.145 1.00 62.43 H new ATOM 0 HB2 SER A 74 -8.841 16.500 -4.206 1.00 23.42 H new ATOM 0 HB3 SER A 74 -8.307 18.022 -3.521 1.00 23.42 H new ATOM 0 HG SER A 74 -10.465 18.145 -4.360 1.00 21.12 H new ATOM 1151 N VAL A 75 -8.260 18.979 -7.205 1.00 55.43 N ATOM 1152 CA VAL A 75 -8.351 20.189 -8.013 1.00 11.13 C ATOM 1153 C VAL A 75 -9.181 21.259 -7.312 1.00 25.41 C ATOM 1154 O VAL A 75 -8.982 22.454 -7.527 1.00 24.22 O ATOM 1155 CB VAL A 75 -8.969 19.895 -9.392 1.00 13.53 C ATOM 1156 CG1 VAL A 75 -10.381 19.355 -9.241 1.00 14.01 C ATOM 1157 CG2 VAL A 75 -8.959 21.148 -10.258 1.00 0.01 C ATOM 0 H VAL A 75 -8.900 18.236 -7.485 1.00 55.43 H new ATOM 0 HA VAL A 75 -7.334 20.557 -8.149 1.00 11.13 H new ATOM 0 HB VAL A 75 -8.366 19.133 -9.886 1.00 13.53 H new ATOM 0 HG11 VAL A 75 -10.801 19.153 -10.227 1.00 14.01 H new ATOM 0 HG12 VAL A 75 -10.358 18.433 -8.661 1.00 14.01 H new ATOM 0 HG13 VAL A 75 -10.999 20.091 -8.727 1.00 14.01 H new ATOM 0 HG21 VAL A 75 -9.399 20.923 -11.229 1.00 0.01 H new ATOM 0 HG22 VAL A 75 -9.538 21.932 -9.770 1.00 0.01 H new ATOM 0 HG23 VAL A 75 -7.932 21.487 -10.395 1.00 0.01 H new ATOM 1167 N MET A 76 -10.114 20.820 -6.473 1.00 43.31 N ATOM 1168 CA MET A 76 -10.974 21.741 -5.740 1.00 43.13 C ATOM 1169 C MET A 76 -10.313 22.180 -4.436 1.00 51.03 C ATOM 1170 O MET A 76 -10.980 22.344 -3.414 1.00 70.34 O ATOM 1171 CB MET A 76 -12.324 21.083 -5.443 1.00 71.42 C ATOM 1172 CG MET A 76 -13.157 20.818 -6.686 1.00 32.35 C ATOM 1173 SD MET A 76 -14.783 20.141 -6.302 1.00 71.52 S ATOM 1174 CE MET A 76 -15.667 21.626 -5.834 1.00 75.53 C ATOM 0 H MET A 76 -10.293 19.834 -6.284 1.00 43.31 H new ATOM 0 HA MET A 76 -11.135 22.622 -6.361 1.00 43.13 H new ATOM 0 HB2 MET A 76 -12.153 20.141 -4.922 1.00 71.42 H new ATOM 0 HB3 MET A 76 -12.890 21.723 -4.766 1.00 71.42 H new ATOM 0 HG2 MET A 76 -13.277 21.747 -7.243 1.00 32.35 H new ATOM 0 HG3 MET A 76 -12.623 20.124 -7.335 1.00 32.35 H new ATOM 0 HE1 MET A 76 -16.697 21.373 -5.585 1.00 75.53 H new ATOM 0 HE2 MET A 76 -15.185 22.079 -4.967 1.00 75.53 H new ATOM 0 HE3 MET A 76 -15.657 22.332 -6.664 1.00 75.53 H new