USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 310 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 15 ASN : amide:sc= -0.284 X(o=-0.73,f=-1.2) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.442 K(o=-0.73,f=-3.1) USER MOD Single : A 1 SER N :NH3+ 167:sc=-0.00894 (180deg=-0.269) USER MOD Single : A 1 SER OG : rot 69:sc= 0.496 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -154:sc= -0.269 (180deg=-2.1) USER MOD Single : A 6 THR OG1 : rot 180:sc=0.000119 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0923 X(o=-0.092,f=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.689 X(o=-0.69,f=-0.48) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -158:sc= -0.0387 (180deg=-0.357) USER MOD Single : A 40 ASN : amide:sc= -0.0213 X(o=-0.021,f=-0.28) USER MOD Single : A 42 MET CE :methyl 158:sc= -1.51 (180deg=-3.47!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.949 0.048 -2.868 1.00 22.32 N ATOM 2 CA SER A 1 2.286 0.329 -3.378 1.00 21.11 C ATOM 3 C SER A 1 3.081 -0.959 -3.560 1.00 33.33 C ATOM 4 O SER A 1 4.305 -0.971 -3.431 1.00 31.44 O ATOM 5 CB SER A 1 3.029 1.271 -2.427 1.00 44.22 C ATOM 6 OG SER A 1 3.631 0.552 -1.365 1.00 53.13 O ATOM 0 H1 SER A 1 0.507 0.933 -2.546 1.00 22.32 H new ATOM 0 H2 SER A 1 0.371 -0.373 -3.623 1.00 22.32 H new ATOM 0 H3 SER A 1 1.014 -0.617 -2.071 1.00 22.32 H new ATOM 0 HA SER A 1 2.183 0.811 -4.350 1.00 21.11 H new ATOM 0 HB2 SER A 1 3.793 1.820 -2.977 1.00 44.22 H new ATOM 0 HB3 SER A 1 2.334 2.008 -2.024 1.00 44.22 H new ATOM 0 HG SER A 1 4.370 0.011 -1.714 1.00 53.13 H new ATOM 12 N LYS A 2 2.376 -2.045 -3.859 1.00 51.12 N ATOM 13 CA LYS A 2 3.013 -3.341 -4.060 1.00 65.42 C ATOM 14 C LYS A 2 4.054 -3.268 -5.173 1.00 22.52 C ATOM 15 O LYS A 2 3.768 -2.798 -6.273 1.00 2.32 O ATOM 16 CB LYS A 2 1.963 -4.402 -4.399 1.00 70.52 C ATOM 17 CG LYS A 2 2.487 -5.825 -4.313 1.00 1.05 C ATOM 18 CD LYS A 2 1.715 -6.758 -5.230 1.00 44.51 C ATOM 19 CE LYS A 2 0.417 -7.222 -4.587 1.00 61.14 C ATOM 20 NZ LYS A 2 -0.249 -8.288 -5.387 1.00 52.45 N1+ ATOM 0 H LYS A 2 1.362 -2.053 -3.968 1.00 51.12 H new ATOM 0 HA LYS A 2 3.515 -3.619 -3.133 1.00 65.42 H new ATOM 0 HB2 LYS A 2 1.117 -4.294 -3.720 1.00 70.52 H new ATOM 0 HB3 LYS A 2 1.589 -4.222 -5.407 1.00 70.52 H new ATOM 0 HG2 LYS A 2 3.543 -5.842 -4.581 1.00 1.05 H new ATOM 0 HG3 LYS A 2 2.413 -6.180 -3.285 1.00 1.05 H new ATOM 0 HD2 LYS A 2 1.496 -6.249 -6.168 1.00 44.51 H new ATOM 0 HD3 LYS A 2 2.332 -7.623 -5.473 1.00 44.51 H new ATOM 0 HE2 LYS A 2 0.622 -7.596 -3.584 1.00 61.14 H new ATOM 0 HE3 LYS A 2 -0.258 -6.373 -4.479 1.00 61.14 H new ATOM 0 HZ1 LYS A 2 -1.130 -8.577 -4.915 1.00 52.45 H new ATOM 0 HZ2 LYS A 2 -0.468 -7.924 -6.336 1.00 52.45 H new ATOM 0 HZ3 LYS A 2 0.385 -9.108 -5.469 1.00 52.45 H new ATOM 34 N GLU A 3 5.262 -3.738 -4.877 1.00 43.42 N ATOM 35 CA GLU A 3 6.345 -3.726 -5.853 1.00 42.31 C ATOM 36 C GLU A 3 6.460 -5.075 -6.555 1.00 32.55 C ATOM 37 O GLU A 3 7.117 -5.992 -6.061 1.00 3.34 O ATOM 38 CB GLU A 3 7.671 -3.378 -5.173 1.00 44.03 C ATOM 39 CG GLU A 3 7.835 -1.896 -4.881 1.00 44.43 C ATOM 40 CD GLU A 3 7.801 -1.046 -6.136 1.00 14.00 C ATOM 41 OE1 GLU A 3 8.368 -1.478 -7.161 1.00 60.41 O ATOM 42 OE2 GLU A 3 7.206 0.051 -6.093 1.00 34.25 O1- ATOM 0 H GLU A 3 5.515 -4.131 -3.970 1.00 43.42 H new ATOM 0 HA GLU A 3 6.117 -2.965 -6.600 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.747 -3.934 -4.239 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.493 -3.708 -5.808 1.00 44.03 H new ATOM 0 HG2 GLU A 3 7.042 -1.573 -4.206 1.00 44.43 H new ATOM 0 HG3 GLU A 3 8.780 -1.734 -4.363 1.00 44.43 H new ATOM 49 N CYS A 4 5.816 -5.191 -7.712 1.00 44.43 N ATOM 50 CA CYS A 4 5.843 -6.427 -8.483 1.00 43.44 C ATOM 51 C CYS A 4 6.327 -6.170 -9.907 1.00 13.12 C ATOM 52 O CYS A 4 6.757 -5.065 -10.237 1.00 11.42 O ATOM 53 CB CYS A 4 4.452 -7.065 -8.513 1.00 71.32 C ATOM 54 SG CYS A 4 3.172 -6.022 -9.280 1.00 14.43 S ATOM 0 H CYS A 4 5.268 -4.442 -8.136 1.00 44.43 H new ATOM 0 HA CYS A 4 6.539 -7.112 -7.999 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.509 -8.009 -9.055 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.150 -7.301 -7.493 1.00 71.32 H new ATOM 59 N MET A 5 6.253 -7.198 -10.746 1.00 53.43 N ATOM 60 CA MET A 5 6.683 -7.083 -12.135 1.00 64.25 C ATOM 61 C MET A 5 5.529 -7.381 -13.087 1.00 74.04 C ATOM 62 O MET A 5 4.512 -7.949 -12.688 1.00 44.04 O ATOM 63 CB MET A 5 7.848 -8.035 -12.412 1.00 61.24 C ATOM 64 CG MET A 5 8.972 -7.933 -11.394 1.00 34.21 C ATOM 65 SD MET A 5 10.320 -9.084 -11.728 1.00 40.45 S ATOM 66 CE MET A 5 9.496 -10.653 -11.469 1.00 11.32 C ATOM 0 H MET A 5 5.900 -8.120 -10.489 1.00 53.43 H new ATOM 0 HA MET A 5 7.014 -6.058 -12.303 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.474 -9.059 -12.427 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.248 -7.827 -13.405 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.362 -6.915 -11.390 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.573 -8.126 -10.398 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.230 -11.406 -11.181 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.754 -10.548 -10.677 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.002 -10.961 -12.391 1.00 11.32 H new ATOM 76 N THR A 6 5.694 -6.996 -14.349 1.00 41.24 N ATOM 77 CA THR A 6 4.667 -7.221 -15.357 1.00 50.54 C ATOM 78 C THR A 6 4.929 -8.507 -16.133 1.00 3.51 C ATOM 79 O THR A 6 5.927 -9.189 -15.902 1.00 45.04 O ATOM 80 CB THR A 6 4.585 -6.045 -16.349 1.00 32.04 C ATOM 81 OG1 THR A 6 5.893 -5.718 -16.829 1.00 72.12 O ATOM 82 CG2 THR A 6 3.962 -4.824 -15.689 1.00 74.52 C ATOM 0 H THR A 6 6.530 -6.527 -14.697 1.00 41.24 H new ATOM 0 HA THR A 6 3.719 -7.307 -14.827 1.00 50.54 H new ATOM 0 HB THR A 6 3.956 -6.347 -17.186 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.832 -4.971 -17.460 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.914 -4.006 -16.408 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.955 -5.068 -15.349 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.569 -4.522 -14.836 1.00 74.52 H new ATOM 90 N ASP A 7 4.028 -8.831 -17.054 1.00 50.52 N ATOM 91 CA ASP A 7 4.163 -10.035 -17.865 1.00 45.45 C ATOM 92 C ASP A 7 5.351 -9.919 -18.816 1.00 74.12 C ATOM 93 O ASP A 7 5.717 -8.821 -19.235 1.00 42.33 O ATOM 94 CB ASP A 7 2.881 -10.289 -18.658 1.00 52.12 C ATOM 95 CG ASP A 7 2.668 -9.266 -19.756 1.00 45.04 C ATOM 96 OD1 ASP A 7 2.120 -8.182 -19.460 1.00 31.12 O ATOM 97 OD2 ASP A 7 3.047 -9.548 -20.911 1.00 72.44 O1- ATOM 0 H ASP A 7 3.196 -8.277 -17.257 1.00 50.52 H new ATOM 0 HA ASP A 7 4.338 -10.877 -17.195 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.920 -11.286 -19.097 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.028 -10.273 -17.979 1.00 52.12 H new ATOM 102 N GLY A 8 5.946 -11.058 -19.154 1.00 25.13 N ATOM 103 CA GLY A 8 7.086 -11.061 -20.053 1.00 32.31 C ATOM 104 C GLY A 8 8.394 -11.313 -19.330 1.00 51.44 C ATOM 105 O GLY A 8 9.388 -11.701 -19.944 1.00 71.21 O ATOM 0 H GLY A 8 5.660 -11.979 -18.822 1.00 25.13 H new ATOM 0 HA2 GLY A 8 6.942 -11.827 -20.815 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.139 -10.103 -20.570 1.00 32.31 H new ATOM 109 N THR A 9 8.396 -11.091 -18.019 1.00 2.55 N ATOM 110 CA THR A 9 9.593 -11.293 -17.212 1.00 54.50 C ATOM 111 C THR A 9 9.600 -12.679 -16.577 1.00 5.11 C ATOM 112 O THR A 9 8.675 -13.046 -15.852 1.00 64.31 O ATOM 113 CB THR A 9 9.707 -10.232 -16.100 1.00 71.32 C ATOM 114 OG1 THR A 9 9.774 -8.924 -16.677 1.00 70.11 O ATOM 115 CG2 THR A 9 10.938 -10.478 -15.242 1.00 54.00 C ATOM 0 H THR A 9 7.582 -10.771 -17.494 1.00 2.55 H new ATOM 0 HA THR A 9 10.446 -11.199 -17.884 1.00 54.50 H new ATOM 0 HB THR A 9 8.823 -10.304 -15.467 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.845 -8.255 -15.964 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.997 -9.717 -14.464 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.869 -11.463 -14.781 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.831 -10.431 -15.865 1.00 54.00 H new ATOM 123 N VAL A 10 10.650 -13.447 -16.855 1.00 35.44 N ATOM 124 CA VAL A 10 10.778 -14.792 -16.310 1.00 45.31 C ATOM 125 C VAL A 10 10.599 -14.791 -14.796 1.00 44.22 C ATOM 126 O VAL A 10 11.053 -13.877 -14.107 1.00 62.21 O ATOM 127 CB VAL A 10 12.147 -15.408 -16.654 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.245 -16.827 -16.113 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.380 -15.384 -18.157 1.00 51.34 C ATOM 0 H VAL A 10 11.424 -13.159 -17.455 1.00 35.44 H new ATOM 0 HA VAL A 10 9.992 -15.395 -16.765 1.00 45.31 H new ATOM 0 HB VAL A 10 12.925 -14.809 -16.180 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.219 -17.246 -16.366 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.126 -16.812 -15.030 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.460 -17.440 -16.556 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.352 -15.823 -18.382 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.599 -15.958 -18.656 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.356 -14.354 -18.512 1.00 51.34 H new ATOM 139 N CYS A 11 9.936 -15.823 -14.284 1.00 12.15 N ATOM 140 CA CYS A 11 9.697 -15.942 -12.851 1.00 30.32 C ATOM 141 C CYS A 11 9.847 -17.390 -12.393 1.00 10.33 C ATOM 142 O CYS A 11 9.678 -18.322 -13.181 1.00 15.02 O ATOM 143 CB CYS A 11 8.298 -15.427 -12.501 1.00 15.03 C ATOM 144 SG CYS A 11 6.946 -16.346 -13.305 1.00 63.14 S ATOM 0 H CYS A 11 9.555 -16.588 -14.840 1.00 12.15 H new ATOM 0 HA CYS A 11 10.440 -15.336 -12.333 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.164 -15.476 -11.420 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.228 -14.377 -12.784 1.00 15.03 H new ATOM 149 N TYR A 12 10.164 -17.572 -11.116 1.00 44.13 N ATOM 150 CA TYR A 12 10.339 -18.906 -10.553 1.00 0.11 C ATOM 151 C TYR A 12 9.486 -19.084 -9.301 1.00 74.21 C ATOM 152 O TYR A 12 9.529 -18.263 -8.385 1.00 1.51 O ATOM 153 CB TYR A 12 11.811 -19.153 -10.222 1.00 24.32 C ATOM 154 CG TYR A 12 12.596 -19.757 -11.364 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.540 -21.120 -11.628 1.00 65.24 C ATOM 156 CD2 TYR A 12 13.395 -18.965 -12.180 1.00 53.52 C ATOM 157 CE1 TYR A 12 13.255 -21.676 -12.670 1.00 72.31 C ATOM 158 CE2 TYR A 12 14.113 -19.512 -13.225 1.00 2.34 C ATOM 159 CZ TYR A 12 14.040 -20.868 -13.467 1.00 4.11 C ATOM 160 OH TYR A 12 14.755 -21.418 -14.506 1.00 13.10 O ATOM 0 H TYR A 12 10.305 -16.812 -10.450 1.00 44.13 H new ATOM 0 HA TYR A 12 10.015 -19.633 -11.297 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.273 -18.209 -9.934 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.874 -19.815 -9.359 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.926 -21.756 -11.007 1.00 65.24 H new ATOM 0 HD2 TYR A 12 13.455 -17.903 -11.993 1.00 53.52 H new ATOM 0 HE1 TYR A 12 13.200 -22.738 -12.860 1.00 72.31 H new ATOM 0 HE2 TYR A 12 14.728 -18.881 -13.850 1.00 2.34 H new ATOM 0 HH TYR A 12 15.255 -20.713 -14.969 1.00 13.10 H new ATOM 170 N ILE A 13 8.713 -20.165 -9.269 1.00 52.31 N ATOM 171 CA ILE A 13 7.852 -20.453 -8.128 1.00 74.23 C ATOM 172 C ILE A 13 8.675 -20.759 -6.883 1.00 32.24 C ATOM 173 O ILE A 13 8.195 -20.616 -5.757 1.00 73.10 O ATOM 174 CB ILE A 13 6.916 -21.642 -8.417 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.222 -21.458 -9.768 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.889 -21.790 -7.304 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.425 -20.176 -9.868 1.00 42.45 C ATOM 0 H ILE A 13 8.665 -20.855 -10.019 1.00 52.31 H new ATOM 0 HA ILE A 13 7.250 -19.561 -7.952 1.00 74.23 H new ATOM 0 HB ILE A 13 7.513 -22.553 -8.458 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.973 -21.472 -10.558 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.558 -22.304 -9.944 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.235 -22.634 -7.522 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.401 -21.963 -6.357 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.295 -20.879 -7.234 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.961 -20.112 -10.852 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.651 -20.168 -9.100 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.088 -19.323 -9.724 1.00 42.45 H new ATOM 189 N HIS A 14 9.919 -21.181 -7.089 1.00 72.23 N ATOM 190 CA HIS A 14 10.810 -21.505 -5.981 1.00 63.03 C ATOM 191 C HIS A 14 11.903 -20.451 -5.837 1.00 52.10 C ATOM 192 O HIS A 14 13.019 -20.752 -5.416 1.00 74.11 O ATOM 193 CB HIS A 14 11.439 -22.883 -6.191 1.00 43.14 C ATOM 194 CG HIS A 14 11.824 -23.567 -4.916 1.00 25.13 C ATOM 195 ND1 HIS A 14 13.038 -24.195 -4.736 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.148 -23.716 -3.753 1.00 61.22 C ATOM 197 CE1 HIS A 14 13.091 -24.704 -3.517 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.957 -24.426 -2.901 1.00 60.40 N ATOM 0 H HIS A 14 10.332 -21.306 -8.013 1.00 72.23 H new ATOM 0 HA HIS A 14 10.220 -21.519 -5.065 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.736 -23.515 -6.735 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.324 -22.777 -6.818 1.00 43.14 H new ATOM 0 HD2 HIS A 14 10.157 -23.345 -3.536 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.920 -25.253 -3.097 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.720 -24.695 -1.946 1.00 60.40 H new ATOM 206 N ASN A 15 11.574 -19.212 -6.191 1.00 40.24 N ATOM 207 CA ASN A 15 12.528 -18.113 -6.102 1.00 62.35 C ATOM 208 C ASN A 15 11.927 -16.931 -5.347 1.00 0.52 C ATOM 209 O ASN A 15 12.402 -15.800 -5.464 1.00 14.32 O ATOM 210 CB ASN A 15 12.963 -17.672 -7.501 1.00 12.34 C ATOM 211 CG ASN A 15 14.201 -16.797 -7.474 1.00 21.33 C ATOM 212 OD1 ASN A 15 15.314 -17.283 -7.276 1.00 12.12 O ATOM 213 ND2 ASN A 15 14.011 -15.498 -7.673 1.00 4.23 N ATOM 0 H ASN A 15 10.654 -18.945 -6.542 1.00 40.24 H new ATOM 0 HA ASN A 15 13.401 -18.466 -5.553 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.158 -18.553 -8.112 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.147 -17.128 -7.977 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.806 -14.859 -7.666 1.00 4.23 H new ATOM 0 HD22 ASN A 15 13.070 -15.139 -7.833 1.00 4.23 H new ATOM 220 N HIS A 16 10.880 -17.199 -4.575 1.00 21.53 N ATOM 221 CA HIS A 16 10.214 -16.158 -3.800 1.00 5.04 C ATOM 222 C HIS A 16 9.846 -14.972 -4.687 1.00 15.21 C ATOM 223 O HIS A 16 9.802 -13.831 -4.229 1.00 64.14 O ATOM 224 CB HIS A 16 11.113 -15.691 -2.654 1.00 42.54 C ATOM 225 CG HIS A 16 11.222 -16.683 -1.538 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.137 -17.111 -0.802 1.00 35.22 N ATOM 227 CD2 HIS A 16 12.297 -17.333 -1.032 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.540 -17.980 0.109 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.846 -18.133 -0.011 1.00 23.44 N ATOM 0 H HIS A 16 10.474 -18.129 -4.469 1.00 21.53 H new ATOM 0 HA HIS A 16 9.298 -16.579 -3.386 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.109 -15.485 -3.045 1.00 42.54 H new ATOM 0 HB3 HIS A 16 10.726 -14.752 -2.258 1.00 42.54 H new ATOM 0 HD2 HIS A 16 13.319 -17.240 -1.369 1.00 2.23 H new ATOM 0 HE1 HIS A 16 9.909 -18.480 0.829 1.00 40.44 H new ATOM 0 HE2 HIS A 16 12.426 -18.746 0.562 1.00 23.44 H new ATOM 237 N ASN A 17 9.581 -15.252 -5.960 1.00 3.14 N ATOM 238 CA ASN A 17 9.218 -14.209 -6.912 1.00 11.04 C ATOM 239 C ASN A 17 7.731 -13.878 -6.815 1.00 52.30 C ATOM 240 O ASN A 17 6.879 -14.752 -6.969 1.00 63.50 O ATOM 241 CB ASN A 17 9.562 -14.647 -8.336 1.00 51.01 C ATOM 242 CG ASN A 17 10.986 -14.297 -8.721 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.742 -15.149 -9.187 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.360 -13.037 -8.525 1.00 35.03 N ATOM 0 H ASN A 17 9.611 -16.192 -6.355 1.00 3.14 H new ATOM 0 HA ASN A 17 9.789 -13.313 -6.667 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.418 -15.724 -8.427 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.873 -14.174 -9.035 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.307 -12.743 -8.764 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.700 -12.364 -8.136 1.00 35.03 H new ATOM 251 N ASP A 18 7.429 -12.610 -6.558 1.00 51.43 N ATOM 252 CA ASP A 18 6.046 -12.162 -6.442 1.00 64.53 C ATOM 253 C ASP A 18 5.651 -11.301 -7.639 1.00 73.24 C ATOM 254 O ASP A 18 6.093 -10.159 -7.768 1.00 50.11 O ATOM 255 CB ASP A 18 5.850 -11.375 -5.145 1.00 73.32 C ATOM 256 CG ASP A 18 6.117 -12.215 -3.912 1.00 14.45 C ATOM 257 OD1 ASP A 18 5.354 -13.173 -3.669 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 7.092 -11.916 -3.191 1.00 55.02 O ATOM 0 H ASP A 18 8.123 -11.874 -6.426 1.00 51.43 H new ATOM 0 HA ASP A 18 5.405 -13.043 -6.424 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.515 -10.511 -5.144 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.830 -10.992 -5.106 1.00 73.32 H new ATOM 263 N CYS A 19 4.818 -11.857 -8.511 1.00 75.22 N ATOM 264 CA CYS A 19 4.364 -11.142 -9.698 1.00 73.43 C ATOM 265 C CYS A 19 2.868 -10.851 -9.618 1.00 20.43 C ATOM 266 O CYS A 19 2.067 -11.732 -9.307 1.00 74.30 O ATOM 267 CB CYS A 19 4.669 -11.957 -10.957 1.00 30.41 C ATOM 268 SG CYS A 19 6.206 -11.470 -11.803 1.00 52.10 S ATOM 0 H CYS A 19 4.443 -12.801 -8.418 1.00 75.22 H new ATOM 0 HA CYS A 19 4.899 -10.194 -9.748 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.733 -13.011 -10.688 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.836 -11.856 -11.653 1.00 30.41 H new ATOM 273 N CYS A 20 2.498 -9.605 -9.901 1.00 50.11 N ATOM 274 CA CYS A 20 1.100 -9.195 -9.862 1.00 31.34 C ATOM 275 C CYS A 20 0.235 -10.133 -10.698 1.00 20.44 C ATOM 276 O CYS A 20 -0.949 -10.317 -10.418 1.00 3.33 O ATOM 277 CB CYS A 20 0.954 -7.759 -10.370 1.00 2.50 C ATOM 278 SG CYS A 20 1.115 -6.491 -9.072 1.00 3.24 S ATOM 0 H CYS A 20 3.148 -8.863 -10.160 1.00 50.11 H new ATOM 0 HA CYS A 20 0.761 -9.243 -8.827 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.708 -7.577 -11.136 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.019 -7.652 -10.849 1.00 2.50 H new ATOM 283 N GLY A 21 0.834 -10.723 -11.727 1.00 4.05 N ATOM 284 CA GLY A 21 0.104 -11.635 -12.588 1.00 14.51 C ATOM 285 C GLY A 21 0.400 -13.089 -12.279 1.00 60.30 C ATOM 286 O GLY A 21 1.244 -13.391 -11.435 1.00 2.41 O ATOM 0 H GLY A 21 1.813 -10.586 -11.980 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.965 -11.454 -12.479 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.358 -11.429 -13.628 1.00 14.51 H new ATOM 290 N SER A 22 -0.297 -13.992 -12.960 1.00 34.21 N ATOM 291 CA SER A 22 -0.108 -15.422 -12.749 1.00 13.24 C ATOM 292 C SER A 22 0.850 -16.003 -13.785 1.00 33.30 C ATOM 293 O SER A 22 0.736 -15.723 -14.979 1.00 11.40 O ATOM 294 CB SER A 22 -1.452 -16.151 -12.816 1.00 62.32 C ATOM 295 OG SER A 22 -1.932 -16.455 -11.518 1.00 63.51 O ATOM 0 H SER A 22 -0.998 -13.759 -13.663 1.00 34.21 H new ATOM 0 HA SER A 22 0.326 -15.563 -11.759 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.180 -15.532 -13.340 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.342 -17.070 -13.391 1.00 62.32 H new ATOM 0 HG SER A 22 -2.792 -16.919 -11.588 1.00 63.51 H new ATOM 301 N CYS A 23 1.795 -16.812 -13.319 1.00 2.02 N ATOM 302 CA CYS A 23 2.775 -17.432 -14.203 1.00 53.42 C ATOM 303 C CYS A 23 2.117 -18.486 -15.090 1.00 53.25 C ATOM 304 O CYS A 23 1.408 -19.368 -14.603 1.00 73.54 O ATOM 305 CB CYS A 23 3.900 -18.069 -13.385 1.00 75.30 C ATOM 306 SG CYS A 23 5.122 -16.877 -12.748 1.00 34.41 S ATOM 0 H CYS A 23 1.903 -17.054 -12.334 1.00 2.02 H new ATOM 0 HA CYS A 23 3.194 -16.655 -14.842 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.463 -18.609 -12.545 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.414 -18.804 -14.004 1.00 75.30 H new ATOM 311 N LEU A 24 2.358 -18.389 -16.392 1.00 23.14 N ATOM 312 CA LEU A 24 1.790 -19.333 -17.348 1.00 53.44 C ATOM 313 C LEU A 24 2.887 -20.152 -18.021 1.00 2.44 C ATOM 314 O LEU A 24 3.735 -19.609 -18.730 1.00 53.31 O ATOM 315 CB LEU A 24 0.972 -18.589 -18.404 1.00 12.13 C ATOM 316 CG LEU A 24 -0.342 -17.972 -17.923 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.048 -17.260 -19.067 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.244 -19.038 -17.319 1.00 1.12 C ATOM 0 H LEU A 24 2.943 -17.666 -16.811 1.00 23.14 H new ATOM 0 HA LEU A 24 1.135 -20.014 -16.804 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.591 -17.795 -18.822 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.749 -19.281 -19.216 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.114 -17.238 -17.150 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.981 -16.827 -18.706 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.407 -16.468 -19.454 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.263 -17.974 -19.862 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.174 -18.580 -16.983 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.464 -19.797 -18.070 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.741 -19.503 -16.471 1.00 1.12 H new ATOM 330 N CYS A 25 2.862 -21.461 -17.797 1.00 10.23 N ATOM 331 CA CYS A 25 3.853 -22.357 -18.382 1.00 73.45 C ATOM 332 C CYS A 25 3.411 -22.827 -19.765 1.00 14.21 C ATOM 333 O CYS A 25 2.290 -23.306 -19.940 1.00 1.11 O ATOM 334 CB CYS A 25 4.083 -23.563 -17.470 1.00 10.14 C ATOM 335 SG CYS A 25 4.443 -23.129 -15.738 1.00 23.30 S ATOM 0 H CYS A 25 2.166 -21.926 -17.214 1.00 10.23 H new ATOM 0 HA CYS A 25 4.788 -21.806 -18.486 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.198 -24.199 -17.497 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.911 -24.151 -17.865 1.00 10.14 H new ATOM 340 N SER A 26 4.299 -22.686 -20.745 1.00 61.13 N ATOM 341 CA SER A 26 4.000 -23.093 -22.112 1.00 53.35 C ATOM 342 C SER A 26 4.219 -24.592 -22.293 1.00 42.00 C ATOM 343 O SER A 26 5.342 -25.082 -22.191 1.00 34.25 O ATOM 344 CB SER A 26 4.871 -22.316 -23.100 1.00 42.23 C ATOM 345 OG SER A 26 4.203 -22.134 -24.337 1.00 32.23 O ATOM 0 H SER A 26 5.231 -22.293 -20.617 1.00 61.13 H new ATOM 0 HA SER A 26 2.952 -22.870 -22.310 1.00 53.35 H new ATOM 0 HB2 SER A 26 5.129 -21.345 -22.676 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.806 -22.851 -23.264 1.00 42.23 H new ATOM 0 HG SER A 26 4.781 -21.633 -24.950 1.00 32.23 H new ATOM 351 N ASN A 27 3.136 -25.314 -22.564 1.00 31.55 N ATOM 352 CA ASN A 27 3.209 -26.757 -22.760 1.00 65.22 C ATOM 353 C ASN A 27 3.013 -27.117 -24.229 1.00 62.51 C ATOM 354 O ASN A 27 2.538 -28.205 -24.554 1.00 34.41 O ATOM 355 CB ASN A 27 2.154 -27.462 -21.904 1.00 75.12 C ATOM 356 CG ASN A 27 2.367 -28.963 -21.843 1.00 35.42 C ATOM 357 OD1 ASN A 27 3.311 -29.441 -21.214 1.00 52.13 O ATOM 358 ND2 ASN A 27 1.489 -29.712 -22.499 1.00 23.40 N ATOM 0 H ASN A 27 2.198 -24.923 -22.653 1.00 31.55 H new ATOM 0 HA ASN A 27 4.200 -27.091 -22.452 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.177 -27.053 -20.894 1.00 75.12 H new ATOM 0 HB3 ASN A 27 1.164 -27.255 -22.309 1.00 75.12 H new ATOM 0 HD21 ASN A 27 1.581 -30.728 -22.495 1.00 23.40 H new ATOM 0 HD22 ASN A 27 0.722 -29.272 -23.007 1.00 23.40 H new ATOM 365 N GLY A 28 3.383 -26.196 -25.113 1.00 2.33 N ATOM 366 CA GLY A 28 3.240 -26.436 -26.538 1.00 41.52 C ATOM 367 C GLY A 28 3.909 -27.723 -26.979 1.00 61.33 C ATOM 368 O GLY A 28 4.549 -28.417 -26.189 1.00 15.32 O ATOM 0 H GLY A 28 3.779 -25.288 -24.869 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.181 -26.475 -26.792 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.670 -25.599 -27.089 1.00 41.52 H new ATOM 372 N PRO A 29 3.760 -28.059 -28.268 1.00 41.02 N ATOM 373 CA PRO A 29 4.346 -29.275 -28.842 1.00 51.22 C ATOM 374 C PRO A 29 5.867 -29.197 -28.935 1.00 63.10 C ATOM 375 O PRO A 29 6.417 -28.223 -29.450 1.00 3.53 O ATOM 376 CB PRO A 29 3.727 -29.340 -30.241 1.00 54.41 C ATOM 377 CG PRO A 29 3.384 -27.929 -30.570 1.00 21.41 C ATOM 378 CD PRO A 29 3.010 -27.279 -29.267 1.00 14.13 C ATOM 0 HA PRO A 29 4.143 -30.154 -28.230 1.00 51.22 H new ATOM 0 HB2 PRO A 29 4.428 -29.756 -30.965 1.00 54.41 H new ATOM 0 HB3 PRO A 29 2.842 -29.976 -30.253 1.00 54.41 H new ATOM 0 HG2 PRO A 29 4.230 -27.419 -31.032 1.00 21.41 H new ATOM 0 HG3 PRO A 29 2.558 -27.884 -31.280 1.00 21.41 H new ATOM 0 HD2 PRO A 29 3.291 -26.226 -29.248 1.00 14.13 H new ATOM 0 HD3 PRO A 29 1.936 -27.325 -29.089 1.00 14.13 H new ATOM 386 N ILE A 30 6.539 -30.228 -28.435 1.00 1.03 N ATOM 387 CA ILE A 30 7.995 -30.275 -28.464 1.00 72.23 C ATOM 388 C ILE A 30 8.493 -31.170 -29.595 1.00 24.03 C ATOM 389 O ILE A 30 8.469 -32.396 -29.488 1.00 12.53 O ATOM 390 CB ILE A 30 8.568 -30.789 -27.129 1.00 62.41 C ATOM 391 CG1 ILE A 30 8.082 -29.914 -25.972 1.00 43.43 C ATOM 392 CG2 ILE A 30 10.088 -30.812 -27.180 1.00 74.31 C ATOM 393 CD1 ILE A 30 8.312 -30.533 -24.610 1.00 21.22 C ATOM 0 H ILE A 30 6.099 -31.042 -28.005 1.00 1.03 H new ATOM 0 HA ILE A 30 8.341 -29.255 -28.631 1.00 72.23 H new ATOM 0 HB ILE A 30 8.214 -31.807 -26.965 1.00 62.41 H new ATOM 0 HG12 ILE A 30 8.592 -28.951 -26.016 1.00 43.43 H new ATOM 0 HG13 ILE A 30 7.017 -29.717 -26.098 1.00 43.43 H new ATOM 0 HG21 ILE A 30 10.478 -31.177 -26.230 1.00 74.31 H new ATOM 0 HG22 ILE A 30 10.415 -31.471 -27.984 1.00 74.31 H new ATOM 0 HG23 ILE A 30 10.461 -29.804 -27.362 1.00 74.31 H new ATOM 0 HD11 ILE A 30 7.944 -29.859 -23.837 1.00 21.22 H new ATOM 0 HD12 ILE A 30 7.780 -31.482 -24.547 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.378 -30.705 -24.464 1.00 21.22 H new ATOM 405 N ALA A 31 8.946 -30.547 -30.679 1.00 23.24 N ATOM 406 CA ALA A 31 9.454 -31.286 -31.828 1.00 22.04 C ATOM 407 C ALA A 31 10.961 -31.102 -31.977 1.00 72.14 C ATOM 408 O ALA A 31 11.663 -32.003 -32.433 1.00 23.52 O ATOM 409 CB ALA A 31 8.739 -30.846 -33.096 1.00 20.13 C ATOM 0 H ALA A 31 8.971 -29.533 -30.785 1.00 23.24 H new ATOM 0 HA ALA A 31 9.259 -32.345 -31.663 1.00 22.04 H new ATOM 0 HB1 ALA A 31 9.128 -31.406 -33.946 1.00 20.13 H new ATOM 0 HB2 ALA A 31 7.670 -31.035 -32.995 1.00 20.13 H new ATOM 0 HB3 ALA A 31 8.905 -29.781 -33.256 1.00 20.13 H new ATOM 415 N ARG A 32 11.449 -29.928 -31.589 1.00 62.12 N ATOM 416 CA ARG A 32 12.873 -29.625 -31.682 1.00 71.31 C ATOM 417 C ARG A 32 13.298 -28.666 -30.574 1.00 42.31 C ATOM 418 O ARG A 32 13.551 -27.484 -30.805 1.00 65.23 O ATOM 419 CB ARG A 32 13.200 -29.019 -33.048 1.00 15.41 C ATOM 420 CG ARG A 32 12.699 -29.851 -34.218 1.00 13.51 C ATOM 421 CD ARG A 32 13.303 -29.382 -35.532 1.00 70.12 C ATOM 422 NE ARG A 32 12.446 -29.698 -36.673 1.00 12.22 N ATOM 423 CZ ARG A 32 12.404 -30.892 -37.252 1.00 14.15 C ATOM 424 NH1 ARG A 32 13.166 -31.879 -36.801 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 11.598 -31.102 -38.285 1.00 14.44 N ATOM 0 H ARG A 32 10.880 -29.172 -31.208 1.00 62.12 H new ATOM 0 HA ARG A 32 13.425 -30.557 -31.564 1.00 71.31 H new ATOM 0 HB2 ARG A 32 12.763 -28.022 -33.108 1.00 15.41 H new ATOM 0 HB3 ARG A 32 14.280 -28.899 -33.134 1.00 15.41 H new ATOM 0 HG2 ARG A 32 12.949 -30.899 -34.054 1.00 13.51 H new ATOM 0 HG3 ARG A 32 11.612 -29.788 -34.272 1.00 13.51 H new ATOM 0 HD2 ARG A 32 13.469 -28.306 -35.491 1.00 70.12 H new ATOM 0 HD3 ARG A 32 14.278 -29.850 -35.670 1.00 70.12 H new ATOM 0 HE ARG A 32 11.847 -28.961 -37.045 1.00 12.22 H new ATOM 0 HH11 ARG A 32 13.787 -31.722 -36.007 1.00 73.00 H new ATOM 0 HH12 ARG A 32 13.131 -32.795 -37.248 1.00 73.00 H new ATOM 0 HH21 ARG A 32 11.010 -30.346 -38.635 1.00 14.44 H new ATOM 0 HH22 ARG A 32 11.567 -32.020 -38.729 1.00 14.44 H new ATOM 439 N PRO A 33 13.377 -29.185 -29.340 1.00 32.23 N ATOM 440 CA PRO A 33 13.771 -28.393 -28.171 1.00 2.14 C ATOM 441 C PRO A 33 15.244 -28.000 -28.207 1.00 14.55 C ATOM 442 O PRO A 33 15.672 -27.093 -27.492 1.00 74.31 O ATOM 443 CB PRO A 33 13.497 -29.334 -26.996 1.00 35.14 C ATOM 444 CG PRO A 33 13.588 -30.703 -27.576 1.00 24.00 C ATOM 445 CD PRO A 33 13.089 -30.586 -28.990 1.00 4.22 C ATOM 0 HA PRO A 33 13.227 -27.450 -28.115 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.226 -29.193 -26.198 1.00 35.14 H new ATOM 0 HB3 PRO A 33 12.513 -29.152 -26.564 1.00 35.14 H new ATOM 0 HG2 PRO A 33 14.614 -31.069 -27.553 1.00 24.00 H new ATOM 0 HG3 PRO A 33 12.985 -31.410 -27.006 1.00 24.00 H new ATOM 0 HD2 PRO A 33 13.602 -31.280 -29.656 1.00 4.22 H new ATOM 0 HD3 PRO A 33 12.024 -30.807 -29.060 1.00 4.22 H new ATOM 453 N TRP A 34 16.014 -28.687 -29.043 1.00 33.05 N ATOM 454 CA TRP A 34 17.440 -28.409 -29.172 1.00 31.33 C ATOM 455 C TRP A 34 17.673 -27.045 -29.811 1.00 21.13 C ATOM 456 O TRP A 34 18.706 -26.413 -29.588 1.00 23.32 O ATOM 457 CB TRP A 34 18.121 -29.498 -30.002 1.00 2.20 C ATOM 458 CG TRP A 34 18.384 -30.756 -29.231 1.00 14.43 C ATOM 459 CD1 TRP A 34 17.459 -31.549 -28.614 1.00 52.20 C ATOM 460 CD2 TRP A 34 19.659 -31.364 -28.993 1.00 55.22 C ATOM 461 NE1 TRP A 34 18.082 -32.613 -28.007 1.00 22.22 N ATOM 462 CE2 TRP A 34 19.431 -32.522 -28.225 1.00 1.31 C ATOM 463 CE3 TRP A 34 20.970 -31.042 -29.354 1.00 20.21 C ATOM 464 CZ2 TRP A 34 20.465 -33.358 -27.814 1.00 51.34 C ATOM 465 CZ3 TRP A 34 21.996 -31.873 -28.945 1.00 41.34 C ATOM 466 CH2 TRP A 34 21.740 -33.021 -28.182 1.00 64.00 C ATOM 0 H TRP A 34 15.675 -29.440 -29.641 1.00 33.05 H new ATOM 0 HA TRP A 34 17.874 -28.400 -28.172 1.00 31.33 H new ATOM 0 HB2 TRP A 34 17.496 -29.732 -30.863 1.00 2.20 H new ATOM 0 HB3 TRP A 34 19.065 -29.113 -30.388 1.00 2.20 H new ATOM 0 HD1 TRP A 34 16.395 -31.367 -28.604 1.00 52.20 H new ATOM 0 HE1 TRP A 34 17.615 -33.351 -27.480 1.00 22.22 H new ATOM 0 HE3 TRP A 34 21.178 -30.160 -29.942 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 20.268 -34.242 -27.225 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 23.013 -31.634 -29.218 1.00 41.34 H new ATOM 0 HH2 TRP A 34 22.563 -33.651 -27.879 1.00 64.00 H new ATOM 477 N GLU A 35 16.707 -26.595 -30.605 1.00 40.34 N ATOM 478 CA GLU A 35 16.809 -25.305 -31.278 1.00 41.11 C ATOM 479 C GLU A 35 16.205 -24.197 -30.421 1.00 42.14 C ATOM 480 O GLU A 35 16.663 -23.055 -30.451 1.00 14.04 O ATOM 481 CB GLU A 35 16.108 -25.356 -32.636 1.00 52.12 C ATOM 482 CG GLU A 35 16.629 -26.452 -33.550 1.00 23.45 C ATOM 483 CD GLU A 35 18.058 -26.210 -33.997 1.00 60.13 C ATOM 484 OE1 GLU A 35 18.620 -25.155 -33.637 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 18.613 -27.075 -34.706 1.00 12.51 O ATOM 0 H GLU A 35 15.845 -27.104 -30.798 1.00 40.34 H new ATOM 0 HA GLU A 35 17.866 -25.086 -31.432 1.00 41.11 H new ATOM 0 HB2 GLU A 35 15.040 -25.504 -32.478 1.00 52.12 H new ATOM 0 HB3 GLU A 35 16.227 -24.393 -33.133 1.00 52.12 H new ATOM 0 HG2 GLU A 35 16.572 -27.409 -33.032 1.00 23.45 H new ATOM 0 HG3 GLU A 35 15.986 -26.525 -34.427 1.00 23.45 H new ATOM 492 N MET A 36 15.171 -24.543 -29.660 1.00 33.20 N ATOM 493 CA MET A 36 14.502 -23.577 -28.795 1.00 3.31 C ATOM 494 C MET A 36 13.840 -24.275 -27.611 1.00 44.42 C ATOM 495 O MET A 36 12.865 -25.007 -27.778 1.00 13.52 O ATOM 496 CB MET A 36 13.459 -22.787 -29.587 1.00 25.43 C ATOM 497 CG MET A 36 14.024 -21.561 -30.285 1.00 51.42 C ATOM 498 SD MET A 36 12.738 -20.462 -30.907 1.00 3.53 S ATOM 499 CE MET A 36 12.320 -19.553 -29.421 1.00 51.10 C ATOM 0 H MET A 36 14.779 -25.484 -29.625 1.00 33.20 H new ATOM 0 HA MET A 36 15.254 -22.887 -28.412 1.00 3.31 H new ATOM 0 HB2 MET A 36 13.008 -23.443 -30.332 1.00 25.43 H new ATOM 0 HB3 MET A 36 12.662 -22.475 -28.912 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.660 -21.013 -29.590 1.00 51.42 H new ATOM 0 HG3 MET A 36 14.657 -21.879 -31.114 1.00 51.42 H new ATOM 0 HE1 MET A 36 11.535 -18.831 -29.645 1.00 51.10 H new ATOM 0 HE2 MET A 36 11.968 -20.246 -28.657 1.00 51.10 H new ATOM 0 HE3 MET A 36 13.202 -19.028 -29.056 1.00 51.10 H new ATOM 509 N MET A 37 14.376 -24.043 -26.418 1.00 71.20 N ATOM 510 CA MET A 37 13.835 -24.650 -25.207 1.00 3.25 C ATOM 511 C MET A 37 12.675 -23.825 -24.658 1.00 23.34 C ATOM 512 O MET A 37 12.881 -22.822 -23.975 1.00 74.32 O ATOM 513 CB MET A 37 14.928 -24.784 -24.146 1.00 11.53 C ATOM 514 CG MET A 37 15.688 -26.099 -24.219 1.00 13.30 C ATOM 515 SD MET A 37 17.373 -25.963 -23.589 1.00 24.21 S ATOM 516 CE MET A 37 18.145 -25.006 -24.890 1.00 55.23 C ATOM 0 H MET A 37 15.184 -23.440 -26.263 1.00 71.20 H new ATOM 0 HA MET A 37 13.464 -25.642 -25.462 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.633 -23.960 -24.256 1.00 11.53 H new ATOM 0 HB3 MET A 37 14.478 -24.688 -23.158 1.00 11.53 H new ATOM 0 HG2 MET A 37 15.151 -26.857 -23.649 1.00 13.30 H new ATOM 0 HG3 MET A 37 15.717 -26.440 -25.254 1.00 13.30 H new ATOM 0 HE1 MET A 37 19.224 -25.162 -24.865 1.00 55.23 H new ATOM 0 HE2 MET A 37 17.755 -25.324 -25.857 1.00 55.23 H new ATOM 0 HE3 MET A 37 17.928 -23.948 -24.742 1.00 55.23 H new ATOM 526 N VAL A 38 11.454 -24.255 -24.960 1.00 42.54 N ATOM 527 CA VAL A 38 10.261 -23.557 -24.496 1.00 13.22 C ATOM 528 C VAL A 38 9.678 -24.228 -23.257 1.00 44.13 C ATOM 529 O VAL A 38 8.465 -24.401 -23.145 1.00 72.31 O ATOM 530 CB VAL A 38 9.181 -23.501 -25.592 1.00 4.42 C ATOM 531 CG1 VAL A 38 9.637 -22.622 -26.748 1.00 2.14 C ATOM 532 CG2 VAL A 38 8.843 -24.902 -26.079 1.00 70.50 C ATOM 0 H VAL A 38 11.265 -25.084 -25.524 1.00 42.54 H new ATOM 0 HA VAL A 38 10.567 -22.541 -24.246 1.00 13.22 H new ATOM 0 HB VAL A 38 8.279 -23.061 -25.166 1.00 4.42 H new ATOM 0 HG11 VAL A 38 8.861 -22.595 -27.513 1.00 2.14 H new ATOM 0 HG12 VAL A 38 9.824 -21.611 -26.385 1.00 2.14 H new ATOM 0 HG13 VAL A 38 10.553 -23.029 -27.176 1.00 2.14 H new ATOM 0 HG21 VAL A 38 8.078 -24.843 -26.853 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.738 -25.371 -26.488 1.00 70.50 H new ATOM 0 HG23 VAL A 38 8.470 -25.497 -25.245 1.00 70.50 H new ATOM 542 N GLY A 39 10.552 -24.606 -22.329 1.00 31.04 N ATOM 543 CA GLY A 39 10.105 -25.254 -21.110 1.00 30.31 C ATOM 544 C GLY A 39 10.255 -24.365 -19.891 1.00 42.01 C ATOM 545 O GLY A 39 10.714 -24.811 -18.842 1.00 72.02 O ATOM 0 H GLY A 39 11.561 -24.475 -22.400 1.00 31.04 H new ATOM 0 HA2 GLY A 39 9.060 -25.543 -21.218 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.675 -26.171 -20.960 1.00 30.31 H new ATOM 549 N ASN A 40 9.867 -23.100 -20.032 1.00 11.25 N ATOM 550 CA ASN A 40 9.964 -22.145 -18.935 1.00 54.44 C ATOM 551 C ASN A 40 8.624 -21.455 -18.696 1.00 3.04 C ATOM 552 O ASN A 40 7.739 -21.481 -19.551 1.00 62.31 O ATOM 553 CB ASN A 40 11.042 -21.103 -19.232 1.00 63.10 C ATOM 554 CG ASN A 40 11.096 -20.728 -20.700 1.00 1.14 C ATOM 555 OD1 ASN A 40 10.110 -20.257 -21.268 1.00 71.25 O ATOM 556 ND2 ASN A 40 12.250 -20.936 -21.323 1.00 2.43 N ATOM 0 H ASN A 40 9.483 -22.714 -20.895 1.00 11.25 H new ATOM 0 HA ASN A 40 10.237 -22.692 -18.033 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.852 -20.209 -18.638 1.00 63.10 H new ATOM 0 HB3 ASN A 40 12.013 -21.491 -18.923 1.00 63.10 H new ATOM 0 HD21 ASN A 40 12.345 -20.703 -22.312 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.041 -21.328 -20.813 1.00 2.43 H new ATOM 563 N CYS A 41 8.483 -20.837 -17.528 1.00 51.42 N ATOM 564 CA CYS A 41 7.253 -20.138 -17.175 1.00 20.30 C ATOM 565 C CYS A 41 7.529 -18.667 -16.878 1.00 31.30 C ATOM 566 O CYS A 41 8.459 -18.335 -16.144 1.00 40.32 O ATOM 567 CB CYS A 41 6.596 -20.800 -15.963 1.00 0.44 C ATOM 568 SG CYS A 41 6.471 -22.614 -16.082 1.00 55.12 S ATOM 0 H CYS A 41 9.206 -20.806 -16.809 1.00 51.42 H new ATOM 0 HA CYS A 41 6.574 -20.197 -18.026 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.165 -20.544 -15.070 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.596 -20.385 -15.834 1.00 0.44 H new ATOM 573 N MET A 42 6.714 -17.790 -17.455 1.00 53.30 N ATOM 574 CA MET A 42 6.869 -16.355 -17.252 1.00 21.52 C ATOM 575 C MET A 42 5.593 -15.745 -16.680 1.00 20.43 C ATOM 576 O MET A 42 4.539 -16.383 -16.669 1.00 34.13 O ATOM 577 CB MET A 42 7.231 -15.666 -18.569 1.00 53.43 C ATOM 578 CG MET A 42 8.692 -15.825 -18.956 1.00 41.14 C ATOM 579 SD MET A 42 8.935 -15.888 -20.742 1.00 53.01 S ATOM 580 CE MET A 42 10.575 -16.602 -20.835 1.00 72.33 C ATOM 0 H MET A 42 5.940 -18.048 -18.067 1.00 53.30 H new ATOM 0 HA MET A 42 7.677 -16.201 -16.537 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.607 -16.071 -19.365 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.998 -14.604 -18.490 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.265 -14.994 -18.544 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.085 -16.737 -18.507 1.00 41.14 H new ATOM 0 HE1 MET A 42 10.717 -17.061 -21.814 1.00 72.33 H new ATOM 0 HE2 MET A 42 11.321 -15.821 -20.689 1.00 72.33 H new ATOM 0 HE3 MET A 42 10.686 -17.360 -20.060 1.00 72.33 H new ATOM 590 N CYS A 43 5.693 -14.508 -16.206 1.00 74.21 N ATOM 591 CA CYS A 43 4.547 -13.812 -15.633 1.00 60.30 C ATOM 592 C CYS A 43 3.529 -13.459 -16.713 1.00 73.54 C ATOM 593 O CYS A 43 3.893 -13.163 -17.850 1.00 71.21 O ATOM 594 CB CYS A 43 5.003 -12.543 -14.911 1.00 43.12 C ATOM 595 SG CYS A 43 5.959 -12.855 -13.392 1.00 54.10 S ATOM 0 H CYS A 43 6.557 -13.966 -16.207 1.00 74.21 H new ATOM 0 HA CYS A 43 4.071 -14.479 -14.914 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.609 -11.948 -15.593 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.126 -11.946 -14.660 1.00 43.12 H new ATOM 600 N GLY A 44 2.251 -13.491 -16.347 1.00 14.33 N ATOM 601 CA GLY A 44 1.200 -13.171 -17.295 1.00 44.32 C ATOM 602 C GLY A 44 -0.046 -12.633 -16.620 1.00 23.01 C ATOM 603 O GLY A 44 -0.217 -12.743 -15.407 1.00 4.13 O ATOM 0 H GLY A 44 1.925 -13.733 -15.411 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.570 -12.434 -18.008 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.944 -14.065 -17.864 1.00 44.32 H new ATOM 607 N PRO A 45 -0.943 -12.033 -17.418 1.00 71.13 N ATOM 608 CA PRO A 45 -2.195 -11.463 -16.911 1.00 61.02 C ATOM 609 C PRO A 45 -3.176 -12.536 -16.450 1.00 2.25 C ATOM 610 O PRO A 45 -3.327 -13.573 -17.096 1.00 13.31 O ATOM 611 CB PRO A 45 -2.756 -10.710 -18.120 1.00 31.32 C ATOM 612 CG PRO A 45 -2.169 -11.399 -19.302 1.00 74.25 C ATOM 613 CD PRO A 45 -0.804 -11.866 -18.874 1.00 54.25 C ATOM 0 HA PRO A 45 -2.032 -10.833 -16.037 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.845 -10.749 -18.140 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.475 -9.657 -18.096 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.790 -12.240 -19.612 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.101 -10.722 -20.154 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.528 -12.801 -19.361 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.033 -11.137 -19.123 1.00 54.25 H new ATOM 621 N LYS A 46 -3.842 -12.279 -15.328 1.00 25.15 N ATOM 622 CA LYS A 46 -4.810 -13.221 -14.780 1.00 20.42 C ATOM 623 C LYS A 46 -6.212 -12.926 -15.303 1.00 33.01 C ATOM 624 O LYS A 46 -6.575 -11.768 -15.513 1.00 11.24 O ATOM 625 CB LYS A 46 -4.801 -13.162 -13.251 1.00 1.45 C ATOM 626 CG LYS A 46 -5.819 -14.083 -12.601 1.00 72.24 C ATOM 627 CD LYS A 46 -5.732 -14.029 -11.085 1.00 12.44 C ATOM 628 CE LYS A 46 -7.100 -13.820 -10.455 1.00 44.42 C ATOM 629 NZ LYS A 46 -7.766 -15.113 -10.135 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.728 -11.426 -14.781 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.525 -14.223 -15.100 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -3.806 -13.423 -12.892 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.996 -12.137 -12.934 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -6.822 -13.800 -12.919 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -5.654 -15.106 -12.940 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -5.296 -14.956 -10.711 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -5.065 -13.220 -10.786 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -6.994 -13.231 -9.544 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -7.729 -13.246 -11.135 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -8.696 -14.928 -9.707 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -7.890 -15.665 -11.008 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -7.178 -15.650 -9.466 1.00 24.24 H new ATOM 643 N ALA A 47 -6.996 -13.979 -15.508 1.00 22.23 N ATOM 644 CA ALA A 47 -8.359 -13.831 -16.002 1.00 31.14 C ATOM 645 C ALA A 47 -9.275 -13.259 -14.925 1.00 12.32 C ATOM 646 O ALA A 47 -9.907 -12.221 -15.122 1.00 44.13 O ATOM 647 CB ALA A 47 -8.892 -15.170 -16.492 1.00 35.23 C ATOM 0 H ALA A 47 -6.711 -14.944 -15.340 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.341 -13.131 -16.837 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -9.911 -15.044 -16.858 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -8.260 -15.540 -17.299 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -8.888 -15.886 -15.670 1.00 35.23 H new TER 653 ALA A 47