USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 411 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 11 ASN : amide:sc= -1.85 K(o=-2.2,f=-2.9!) USER MOD Set 1.2: A 28 SER OG : rot 38:sc= -0.326 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 120:sc= 0.0804 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-0.69) USER MOD Single : A 12 THR OG1 : rot -75:sc= 0.554 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -57:sc= 1.87 USER MOD Single : A 17 LYS NZ :NH3+ -124:sc= -0.0703 (180deg=-2.54!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.13 X(o=-2.1,f=-2.3!) USER MOD Single : A 22 HIS : no HD1:sc= -0.503 K(o=-0.5,f=-0.0027) USER MOD Single : A 25 ASN : amide:sc= -1.82! K(o=-1.8!,f=-0.0088) USER MOD Single : A 31 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.67) USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0694) USER MOD Single : A 33 LYS NZ :NH3+ -163:sc= -0.0357 (180deg=-0.419) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.705 K(o=-0.71,f=-0.03) USER MOD Single : A 40 HIS : no HD1:sc= -1.45! K(o=-1.4!,f=0.2) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.97 K(o=-2,f=-0.16) USER MOD Single : A 47 HIS : no HE2:sc=0.000306 X(o=0.00031,f=-0.02) USER MOD Single : A 48 LYS NZ :NH3+ 165:sc=-0.00291 (180deg=-0.162) USER MOD Single : A 53 GLN : amide:sc= -4.51! C(o=-4.5!,f=-3.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.849 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.256 -1.974 0.300 1.00 23.24 N ATOM 2 CA LYS A 1 3.486 -1.440 -0.273 1.00 52.21 C ATOM 3 C LYS A 1 4.347 -2.558 -0.851 1.00 5.00 C ATOM 4 O LYS A 1 4.822 -3.429 -0.122 1.00 24.10 O ATOM 5 CB LYS A 1 4.275 -0.670 0.788 1.00 1.20 C ATOM 6 CG LYS A 1 4.595 0.761 0.389 1.00 33.44 C ATOM 7 CD LYS A 1 4.326 1.730 1.528 1.00 55.21 C ATOM 8 CE LYS A 1 5.024 3.062 1.303 1.00 42.34 C ATOM 9 NZ LYS A 1 6.109 3.295 2.296 1.00 34.04 N ATOM 0 H1 LYS A 1 1.686 -1.195 0.687 1.00 23.24 H new ATOM 0 H2 LYS A 1 1.714 -2.465 -0.439 1.00 23.24 H new ATOM 0 H3 LYS A 1 2.490 -2.643 1.061 1.00 23.24 H new ATOM 0 HA LYS A 1 3.216 -0.760 -1.080 1.00 52.21 H new ATOM 0 HB2 LYS A 1 3.705 -0.660 1.717 1.00 1.20 H new ATOM 0 HB3 LYS A 1 5.206 -1.199 0.991 1.00 1.20 H new ATOM 0 HG2 LYS A 1 5.641 0.831 0.090 1.00 33.44 H new ATOM 0 HG3 LYS A 1 3.996 1.041 -0.477 1.00 33.44 H new ATOM 0 HD2 LYS A 1 3.252 1.892 1.623 1.00 55.21 H new ATOM 0 HD3 LYS A 1 4.667 1.293 2.467 1.00 55.21 H new ATOM 0 HE2 LYS A 1 5.441 3.088 0.296 1.00 42.34 H new ATOM 0 HE3 LYS A 1 4.294 3.869 1.366 1.00 42.34 H new ATOM 0 HZ1 LYS A 1 6.560 4.213 2.108 1.00 34.04 H new ATOM 0 HZ2 LYS A 1 5.707 3.296 3.255 1.00 34.04 H new ATOM 0 HZ3 LYS A 1 6.819 2.539 2.219 1.00 34.04 H new ATOM 23 N PHE A 2 4.547 -2.527 -2.164 1.00 55.35 N ATOM 24 CA PHE A 2 5.352 -3.537 -2.840 1.00 31.50 C ATOM 25 C PHE A 2 6.758 -3.015 -3.121 1.00 14.44 C ATOM 26 O PHE A 2 7.600 -3.727 -3.665 1.00 73.22 O ATOM 27 CB PHE A 2 4.683 -3.962 -4.149 1.00 32.22 C ATOM 28 CG PHE A 2 5.003 -3.060 -5.306 1.00 50.11 C ATOM 29 CD1 PHE A 2 6.166 -3.237 -6.039 1.00 15.02 C ATOM 30 CD2 PHE A 2 4.142 -2.034 -5.661 1.00 34.21 C ATOM 31 CE1 PHE A 2 6.463 -2.409 -7.105 1.00 1.44 C ATOM 32 CE2 PHE A 2 4.434 -1.203 -6.726 1.00 34.12 C ATOM 33 CZ PHE A 2 5.596 -1.390 -7.448 1.00 3.32 C ATOM 0 H PHE A 2 4.162 -1.812 -2.782 1.00 55.35 H new ATOM 0 HA PHE A 2 5.430 -4.402 -2.182 1.00 31.50 H new ATOM 0 HB2 PHE A 2 4.994 -4.978 -4.394 1.00 32.22 H new ATOM 0 HB3 PHE A 2 3.603 -3.985 -4.005 1.00 32.22 H new ATOM 0 HD1 PHE A 2 6.848 -4.031 -5.774 1.00 15.02 H new ATOM 0 HD2 PHE A 2 3.232 -1.882 -5.099 1.00 34.21 H new ATOM 0 HE1 PHE A 2 7.372 -2.559 -7.669 1.00 1.44 H new ATOM 0 HE2 PHE A 2 3.754 -0.408 -6.993 1.00 34.12 H new ATOM 0 HZ PHE A 2 5.827 -0.741 -8.280 1.00 3.32 H new ATOM 43 N GLY A 3 7.003 -1.763 -2.745 1.00 22.04 N ATOM 44 CA GLY A 3 8.307 -1.165 -2.964 1.00 40.23 C ATOM 45 C GLY A 3 9.425 -2.189 -2.949 1.00 13.42 C ATOM 46 O GLY A 3 9.464 -3.062 -2.083 1.00 5.51 O ATOM 0 H GLY A 3 6.322 -1.153 -2.293 1.00 22.04 H new ATOM 0 HA2 GLY A 3 8.308 -0.644 -3.922 1.00 40.23 H new ATOM 0 HA3 GLY A 3 8.494 -0.416 -2.194 1.00 40.23 H new ATOM 50 N GLY A 4 10.336 -2.083 -3.912 1.00 13.24 N ATOM 51 CA GLY A 4 11.446 -3.014 -3.988 1.00 71.40 C ATOM 52 C GLY A 4 12.791 -2.321 -3.903 1.00 22.34 C ATOM 53 O GLY A 4 12.860 -1.110 -3.698 1.00 40.11 O ATOM 0 H GLY A 4 10.325 -1.369 -4.640 1.00 13.24 H new ATOM 0 HA2 GLY A 4 11.363 -3.740 -3.179 1.00 71.40 H new ATOM 0 HA3 GLY A 4 11.386 -3.570 -4.923 1.00 71.40 H new ATOM 57 N GLU A 5 13.863 -3.092 -4.058 1.00 42.00 N ATOM 58 CA GLU A 5 15.213 -2.544 -3.995 1.00 10.25 C ATOM 59 C GLU A 5 15.895 -2.617 -5.358 1.00 32.53 C ATOM 60 O GLU A 5 15.564 -3.467 -6.185 1.00 71.41 O ATOM 61 CB GLU A 5 16.045 -3.297 -2.955 1.00 31.24 C ATOM 62 CG GLU A 5 16.832 -4.462 -3.532 1.00 51.51 C ATOM 63 CD GLU A 5 17.090 -5.554 -2.513 1.00 32.22 C ATOM 64 OE1 GLU A 5 16.208 -6.420 -2.337 1.00 35.44 O ATOM 65 OE2 GLU A 5 18.173 -5.543 -1.891 1.00 72.14 O ATOM 0 H GLU A 5 13.823 -4.097 -4.228 1.00 42.00 H new ATOM 0 HA GLU A 5 15.139 -1.497 -3.701 1.00 10.25 H new ATOM 0 HB2 GLU A 5 16.737 -2.600 -2.483 1.00 31.24 H new ATOM 0 HB3 GLU A 5 15.383 -3.669 -2.173 1.00 31.24 H new ATOM 0 HG2 GLU A 5 16.286 -4.881 -4.377 1.00 51.51 H new ATOM 0 HG3 GLU A 5 17.784 -4.097 -3.917 1.00 51.51 H new ATOM 72 N CYS A 6 16.849 -1.720 -5.585 1.00 35.51 N ATOM 73 CA CYS A 6 17.577 -1.681 -6.847 1.00 23.41 C ATOM 74 C CYS A 6 19.074 -1.873 -6.617 1.00 74.21 C ATOM 75 O CYS A 6 19.636 -1.353 -5.654 1.00 11.15 O ATOM 76 CB CYS A 6 17.326 -0.353 -7.564 1.00 24.32 C ATOM 77 SG CYS A 6 17.891 -0.325 -9.296 1.00 35.13 S ATOM 0 H CYS A 6 17.136 -1.010 -4.911 1.00 35.51 H new ATOM 0 HA CYS A 6 17.215 -2.497 -7.472 1.00 23.41 H new ATOM 0 HB2 CYS A 6 16.259 -0.134 -7.538 1.00 24.32 H new ATOM 0 HB3 CYS A 6 17.828 0.444 -7.016 1.00 24.32 H new ATOM 82 N SER A 7 19.712 -2.623 -7.509 1.00 63.42 N ATOM 83 CA SER A 7 21.142 -2.887 -7.402 1.00 65.34 C ATOM 84 C SER A 7 21.937 -1.946 -8.302 1.00 63.04 C ATOM 85 O SER A 7 21.419 -1.431 -9.294 1.00 12.32 O ATOM 86 CB SER A 7 21.444 -4.341 -7.773 1.00 15.20 C ATOM 87 OG SER A 7 22.838 -4.595 -7.751 1.00 15.54 O ATOM 0 H SER A 7 19.262 -3.059 -8.314 1.00 63.42 H new ATOM 0 HA SER A 7 21.441 -2.713 -6.368 1.00 65.34 H new ATOM 0 HB2 SER A 7 20.939 -5.010 -7.076 1.00 15.20 H new ATOM 0 HB3 SER A 7 21.048 -4.556 -8.765 1.00 15.20 H new ATOM 0 HG SER A 7 23.032 -5.298 -7.096 1.00 15.54 H new ATOM 93 N LEU A 8 23.199 -1.726 -7.950 1.00 0.11 N ATOM 94 CA LEU A 8 24.068 -0.847 -8.725 1.00 13.42 C ATOM 95 C LEU A 8 24.649 -1.579 -9.930 1.00 22.34 C ATOM 96 O LEU A 8 24.493 -1.143 -11.070 1.00 73.33 O ATOM 97 CB LEU A 8 25.198 -0.310 -7.845 1.00 44.03 C ATOM 98 CG LEU A 8 26.303 0.462 -8.569 1.00 34.24 C ATOM 99 CD1 LEU A 8 25.725 1.261 -9.726 1.00 51.03 C ATOM 100 CD2 LEU A 8 27.036 1.378 -7.599 1.00 70.53 C ATOM 0 H LEU A 8 23.643 -2.144 -7.133 1.00 0.11 H new ATOM 0 HA LEU A 8 23.469 -0.011 -9.086 1.00 13.42 H new ATOM 0 HB2 LEU A 8 24.763 0.342 -7.087 1.00 44.03 H new ATOM 0 HB3 LEU A 8 25.653 -1.150 -7.320 1.00 44.03 H new ATOM 0 HG LEU A 8 27.018 -0.255 -8.971 1.00 34.24 H new ATOM 0 HD11 LEU A 8 26.525 1.804 -10.229 1.00 51.03 H new ATOM 0 HD12 LEU A 8 25.246 0.583 -10.433 1.00 51.03 H new ATOM 0 HD13 LEU A 8 24.989 1.970 -9.347 1.00 51.03 H new ATOM 0 HD21 LEU A 8 27.819 1.919 -8.131 1.00 70.53 H new ATOM 0 HD22 LEU A 8 26.332 2.089 -7.167 1.00 70.53 H new ATOM 0 HD23 LEU A 8 27.483 0.782 -6.803 1.00 70.53 H new ATOM 112 N LYS A 9 25.319 -2.697 -9.669 1.00 43.30 N ATOM 113 CA LYS A 9 25.922 -3.493 -10.731 1.00 72.42 C ATOM 114 C LYS A 9 24.938 -4.536 -11.254 1.00 44.41 C ATOM 115 O LYS A 9 24.847 -4.767 -12.460 1.00 72.22 O ATOM 116 CB LYS A 9 27.190 -4.183 -10.223 1.00 32.12 C ATOM 117 CG LYS A 9 27.013 -4.865 -8.877 1.00 65.22 C ATOM 118 CD LYS A 9 27.888 -4.228 -7.810 1.00 63.54 C ATOM 119 CE LYS A 9 27.071 -3.367 -6.860 1.00 52.23 C ATOM 120 NZ LYS A 9 27.443 -3.603 -5.438 1.00 4.41 N ATOM 0 H LYS A 9 25.458 -3.072 -8.731 1.00 43.30 H new ATOM 0 HA LYS A 9 26.184 -2.822 -11.549 1.00 72.42 H new ATOM 0 HB2 LYS A 9 27.510 -4.923 -10.957 1.00 32.12 H new ATOM 0 HB3 LYS A 9 27.989 -3.445 -10.145 1.00 32.12 H new ATOM 0 HG2 LYS A 9 25.968 -4.808 -8.574 1.00 65.22 H new ATOM 0 HG3 LYS A 9 27.261 -5.923 -8.968 1.00 65.22 H new ATOM 0 HD2 LYS A 9 28.401 -5.007 -7.246 1.00 63.54 H new ATOM 0 HD3 LYS A 9 28.657 -3.619 -8.285 1.00 63.54 H new ATOM 0 HE2 LYS A 9 27.220 -2.315 -7.104 1.00 52.23 H new ATOM 0 HE3 LYS A 9 26.011 -3.580 -6.998 1.00 52.23 H new ATOM 0 HZ1 LYS A 9 26.864 -2.997 -4.822 1.00 4.41 H new ATOM 0 HZ2 LYS A 9 27.277 -4.601 -5.197 1.00 4.41 H new ATOM 0 HZ3 LYS A 9 28.448 -3.376 -5.300 1.00 4.41 H new ATOM 134 N HIS A 10 24.204 -5.161 -10.340 1.00 15.33 N ATOM 135 CA HIS A 10 23.225 -6.177 -10.710 1.00 11.04 C ATOM 136 C HIS A 10 21.839 -5.561 -10.875 1.00 73.54 C ATOM 137 O HIS A 10 20.827 -6.256 -10.789 1.00 13.51 O ATOM 138 CB HIS A 10 23.182 -7.282 -9.654 1.00 30.12 C ATOM 139 CG HIS A 10 24.518 -7.902 -9.381 1.00 11.22 C ATOM 140 ND1 HIS A 10 25.017 -8.964 -10.105 1.00 11.12 N ATOM 141 CD2 HIS A 10 25.461 -7.602 -8.457 1.00 51.43 C ATOM 142 CE1 HIS A 10 26.208 -9.291 -9.637 1.00 63.54 C ATOM 143 NE2 HIS A 10 26.501 -8.480 -8.638 1.00 3.45 N ATOM 0 H HIS A 10 24.268 -4.982 -9.338 1.00 15.33 H new ATOM 0 HA HIS A 10 23.528 -6.608 -11.664 1.00 11.04 H new ATOM 0 HB2 HIS A 10 22.785 -6.871 -8.726 1.00 30.12 H new ATOM 0 HB3 HIS A 10 22.490 -8.058 -9.980 1.00 30.12 H new ATOM 0 HD2 HIS A 10 25.406 -6.818 -7.716 1.00 51.43 H new ATOM 0 HE1 HIS A 10 26.836 -10.087 -10.009 1.00 63.54 H new ATOM 0 HE2 HIS A 10 27.361 -8.502 -8.089 1.00 3.45 H new ATOM 151 N ASN A 11 21.801 -4.254 -11.113 1.00 65.45 N ATOM 152 CA ASN A 11 20.539 -3.545 -11.290 1.00 23.30 C ATOM 153 C ASN A 11 19.372 -4.524 -11.367 1.00 74.22 C ATOM 154 O ASN A 11 18.952 -4.924 -12.454 1.00 24.31 O ATOM 155 CB ASN A 11 20.585 -2.688 -12.556 1.00 40.42 C ATOM 156 CG ASN A 11 20.718 -3.522 -13.815 1.00 73.34 C ATOM 157 OD1 ASN A 11 21.371 -4.566 -13.816 1.00 3.51 O ATOM 158 ND2 ASN A 11 20.096 -3.065 -14.896 1.00 44.03 N ATOM 0 H ASN A 11 22.630 -3.664 -11.188 1.00 65.45 H new ATOM 0 HA ASN A 11 20.390 -2.897 -10.426 1.00 23.30 H new ATOM 0 HB2 ASN A 11 19.679 -2.086 -12.617 1.00 40.42 H new ATOM 0 HB3 ASN A 11 21.424 -1.995 -12.492 1.00 40.42 H new ATOM 0 HD21 ASN A 11 20.148 -3.584 -15.772 1.00 44.03 H new ATOM 0 HD22 ASN A 11 19.566 -2.195 -14.850 1.00 44.03 H new ATOM 165 N THR A 12 18.849 -4.906 -10.206 1.00 60.40 N ATOM 166 CA THR A 12 17.730 -5.838 -10.141 1.00 64.31 C ATOM 167 C THR A 12 16.587 -5.267 -9.311 1.00 34.53 C ATOM 168 O THR A 12 16.777 -4.332 -8.532 1.00 63.35 O ATOM 169 CB THR A 12 18.160 -7.191 -9.542 1.00 12.34 C ATOM 170 OG1 THR A 12 19.202 -6.991 -8.580 1.00 61.41 O ATOM 171 CG2 THR A 12 18.642 -8.137 -10.631 1.00 10.21 C ATOM 0 H THR A 12 19.183 -4.584 -9.298 1.00 60.40 H new ATOM 0 HA THR A 12 17.389 -5.995 -11.164 1.00 64.31 H new ATOM 0 HB THR A 12 17.295 -7.638 -9.053 1.00 12.34 H new ATOM 0 HG1 THR A 12 20.045 -6.807 -9.044 1.00 61.41 H new ATOM 0 HG21 THR A 12 18.940 -9.085 -10.184 1.00 10.21 H new ATOM 0 HG22 THR A 12 17.837 -8.310 -11.345 1.00 10.21 H new ATOM 0 HG23 THR A 12 19.495 -7.695 -11.146 1.00 10.21 H new ATOM 179 N CYS A 13 15.398 -5.836 -9.480 1.00 54.11 N ATOM 180 CA CYS A 13 14.222 -5.384 -8.746 1.00 31.00 C ATOM 181 C CYS A 13 13.648 -6.511 -7.891 1.00 41.53 C ATOM 182 O CYS A 13 13.335 -7.590 -8.395 1.00 13.12 O ATOM 183 CB CYS A 13 13.155 -4.871 -9.716 1.00 5.24 C ATOM 184 SG CYS A 13 13.325 -3.108 -10.142 1.00 40.11 S ATOM 0 H CYS A 13 15.223 -6.611 -10.119 1.00 54.11 H new ATOM 0 HA CYS A 13 14.526 -4.570 -8.088 1.00 31.00 H new ATOM 0 HB2 CYS A 13 13.198 -5.461 -10.632 1.00 5.24 H new ATOM 0 HB3 CYS A 13 12.171 -5.035 -9.277 1.00 5.24 H new ATOM 189 N THR A 14 13.513 -6.252 -6.594 1.00 54.23 N ATOM 190 CA THR A 14 12.978 -7.243 -5.669 1.00 52.30 C ATOM 191 C THR A 14 11.792 -6.684 -4.890 1.00 63.43 C ATOM 192 O THR A 14 11.952 -5.802 -4.046 1.00 75.23 O ATOM 193 CB THR A 14 14.052 -7.720 -4.674 1.00 4.32 C ATOM 194 OG1 THR A 14 15.214 -8.165 -5.383 1.00 40.31 O ATOM 195 CG2 THR A 14 13.521 -8.848 -3.803 1.00 13.11 C ATOM 0 H THR A 14 13.767 -5.364 -6.161 1.00 54.23 H new ATOM 0 HA THR A 14 12.648 -8.090 -6.270 1.00 52.30 H new ATOM 0 HB THR A 14 14.318 -6.881 -4.031 1.00 4.32 H new ATOM 0 HG1 THR A 14 15.893 -8.465 -4.743 1.00 40.31 H new ATOM 0 HG21 THR A 14 14.298 -9.168 -3.108 1.00 13.11 H new ATOM 0 HG22 THR A 14 12.655 -8.498 -3.242 1.00 13.11 H new ATOM 0 HG23 THR A 14 13.230 -9.688 -4.433 1.00 13.11 H new ATOM 203 N TYR A 15 10.604 -7.204 -5.178 1.00 41.21 N ATOM 204 CA TYR A 15 9.391 -6.755 -4.505 1.00 73.44 C ATOM 205 C TYR A 15 8.618 -7.938 -3.930 1.00 22.34 C ATOM 206 O TYR A 15 8.886 -9.093 -4.265 1.00 51.23 O ATOM 207 CB TYR A 15 8.502 -5.976 -5.476 1.00 44.15 C ATOM 208 CG TYR A 15 8.030 -6.796 -6.656 1.00 14.42 C ATOM 209 CD1 TYR A 15 8.846 -6.989 -7.764 1.00 34.53 C ATOM 210 CD2 TYR A 15 6.767 -7.375 -6.663 1.00 20.32 C ATOM 211 CE1 TYR A 15 8.418 -7.737 -8.844 1.00 33.02 C ATOM 212 CE2 TYR A 15 6.331 -8.126 -7.738 1.00 5.42 C ATOM 213 CZ TYR A 15 7.160 -8.303 -8.826 1.00 22.41 C ATOM 214 OH TYR A 15 6.729 -9.049 -9.899 1.00 44.13 O ATOM 0 H TYR A 15 10.455 -7.936 -5.872 1.00 41.21 H new ATOM 0 HA TYR A 15 9.683 -6.100 -3.684 1.00 73.44 H new ATOM 0 HB2 TYR A 15 7.634 -5.598 -4.937 1.00 44.15 H new ATOM 0 HB3 TYR A 15 9.052 -5.109 -5.843 1.00 44.15 H new ATOM 0 HD1 TYR A 15 9.831 -6.547 -7.781 1.00 34.53 H new ATOM 0 HD2 TYR A 15 6.115 -7.236 -5.814 1.00 20.32 H new ATOM 0 HE1 TYR A 15 9.065 -7.878 -9.697 1.00 33.02 H new ATOM 0 HE2 TYR A 15 5.347 -8.572 -7.726 1.00 5.42 H new ATOM 0 HH TYR A 15 6.767 -8.504 -10.713 1.00 44.13 H new ATOM 224 N LEU A 16 7.658 -7.643 -3.061 1.00 13.51 N ATOM 225 CA LEU A 16 6.844 -8.680 -2.437 1.00 72.34 C ATOM 226 C LEU A 16 5.358 -8.397 -2.631 1.00 13.41 C ATOM 227 O LEU A 16 4.846 -7.371 -2.181 1.00 23.12 O ATOM 228 CB LEU A 16 7.166 -8.781 -0.945 1.00 55.43 C ATOM 229 CG LEU A 16 6.863 -7.537 -0.108 1.00 63.05 C ATOM 230 CD1 LEU A 16 5.579 -7.726 0.684 1.00 23.12 C ATOM 231 CD2 LEU A 16 8.026 -7.225 0.822 1.00 31.14 C ATOM 0 H LEU A 16 7.424 -6.693 -2.772 1.00 13.51 H new ATOM 0 HA LEU A 16 7.079 -9.630 -2.918 1.00 72.34 H new ATOM 0 HB2 LEU A 16 6.607 -9.619 -0.529 1.00 55.43 H new ATOM 0 HB3 LEU A 16 8.224 -9.018 -0.837 1.00 55.43 H new ATOM 0 HG LEU A 16 6.727 -6.692 -0.783 1.00 63.05 H new ATOM 0 HD11 LEU A 16 5.380 -6.831 1.273 1.00 23.12 H new ATOM 0 HD12 LEU A 16 4.750 -7.900 -0.002 1.00 23.12 H new ATOM 0 HD13 LEU A 16 5.685 -8.583 1.350 1.00 23.12 H new ATOM 0 HD21 LEU A 16 7.794 -6.337 1.410 1.00 31.14 H new ATOM 0 HD22 LEU A 16 8.194 -8.069 1.491 1.00 31.14 H new ATOM 0 HD23 LEU A 16 8.925 -7.045 0.233 1.00 31.14 H new ATOM 243 N LYS A 17 4.668 -9.313 -3.302 1.00 22.11 N ATOM 244 CA LYS A 17 3.240 -9.165 -3.553 1.00 15.44 C ATOM 245 C LYS A 17 2.425 -10.009 -2.578 1.00 23.04 C ATOM 246 O LYS A 17 2.194 -11.194 -2.811 1.00 71.53 O ATOM 247 CB LYS A 17 2.909 -9.567 -4.992 1.00 32.04 C ATOM 248 CG LYS A 17 1.419 -9.612 -5.284 1.00 10.14 C ATOM 249 CD LYS A 17 0.781 -8.240 -5.142 1.00 45.25 C ATOM 250 CE LYS A 17 -0.456 -8.288 -4.259 1.00 63.20 C ATOM 251 NZ LYS A 17 -0.181 -7.769 -2.891 1.00 3.03 N ATOM 0 H LYS A 17 5.076 -10.167 -3.682 1.00 22.11 H new ATOM 0 HA LYS A 17 2.978 -8.117 -3.406 1.00 15.44 H new ATOM 0 HB2 LYS A 17 3.383 -8.863 -5.675 1.00 32.04 H new ATOM 0 HB3 LYS A 17 3.340 -10.547 -5.195 1.00 32.04 H new ATOM 0 HG2 LYS A 17 1.257 -9.987 -6.295 1.00 10.14 H new ATOM 0 HG3 LYS A 17 0.935 -10.312 -4.603 1.00 10.14 H new ATOM 0 HD2 LYS A 17 1.505 -7.543 -4.718 1.00 45.25 H new ATOM 0 HD3 LYS A 17 0.511 -7.860 -6.127 1.00 45.25 H new ATOM 0 HE2 LYS A 17 -1.252 -7.701 -4.717 1.00 63.20 H new ATOM 0 HE3 LYS A 17 -0.815 -9.315 -4.192 1.00 63.20 H new ATOM 0 HZ1 LYS A 17 -0.435 -8.492 -2.188 1.00 3.03 H new ATOM 0 HZ2 LYS A 17 0.830 -7.541 -2.803 1.00 3.03 H new ATOM 0 HZ3 LYS A 17 -0.745 -6.911 -2.725 1.00 3.03 H new ATOM 265 N GLY A 18 1.992 -9.389 -1.484 1.00 31.42 N ATOM 266 CA GLY A 18 1.207 -10.099 -0.491 1.00 21.42 C ATOM 267 C GLY A 18 2.060 -10.663 0.628 1.00 65.42 C ATOM 268 O GLY A 18 2.354 -9.973 1.603 1.00 53.11 O ATOM 0 H GLY A 18 2.171 -8.408 -1.268 1.00 31.42 H new ATOM 0 HA2 GLY A 18 0.462 -9.423 -0.071 1.00 21.42 H new ATOM 0 HA3 GLY A 18 0.664 -10.911 -0.974 1.00 21.42 H new ATOM 272 N GLY A 19 2.459 -11.924 0.488 1.00 23.11 N ATOM 273 CA GLY A 19 3.279 -12.560 1.503 1.00 14.13 C ATOM 274 C GLY A 19 4.434 -13.341 0.910 1.00 22.23 C ATOM 275 O GLY A 19 4.900 -14.318 1.498 1.00 50.13 O ATOM 0 H GLY A 19 2.229 -12.516 -0.310 1.00 23.11 H new ATOM 0 HA2 GLY A 19 3.668 -11.800 2.180 1.00 14.13 H new ATOM 0 HA3 GLY A 19 2.659 -13.230 2.099 1.00 14.13 H new ATOM 279 N LYS A 20 4.898 -12.912 -0.259 1.00 23.44 N ATOM 280 CA LYS A 20 6.006 -13.578 -0.933 1.00 44.11 C ATOM 281 C LYS A 20 6.815 -12.584 -1.762 1.00 33.44 C ATOM 282 O LYS A 20 6.257 -11.674 -2.373 1.00 63.13 O ATOM 283 CB LYS A 20 5.483 -14.701 -1.832 1.00 2.24 C ATOM 284 CG LYS A 20 5.274 -16.016 -1.102 1.00 31.23 C ATOM 285 CD LYS A 20 6.589 -16.597 -0.611 1.00 3.14 C ATOM 286 CE LYS A 20 6.697 -16.530 0.905 1.00 11.31 C ATOM 287 NZ LYS A 20 7.794 -17.394 1.422 1.00 34.22 N ATOM 0 H LYS A 20 4.524 -12.106 -0.759 1.00 23.44 H new ATOM 0 HA LYS A 20 6.658 -14.005 -0.171 1.00 44.11 H new ATOM 0 HB2 LYS A 20 4.539 -14.388 -2.278 1.00 2.24 H new ATOM 0 HB3 LYS A 20 6.186 -14.857 -2.651 1.00 2.24 H new ATOM 0 HG2 LYS A 20 4.605 -15.861 -0.255 1.00 31.23 H new ATOM 0 HG3 LYS A 20 4.786 -16.729 -1.767 1.00 31.23 H new ATOM 0 HD2 LYS A 20 6.674 -17.633 -0.937 1.00 3.14 H new ATOM 0 HD3 LYS A 20 7.419 -16.052 -1.060 1.00 3.14 H new ATOM 0 HE2 LYS A 20 6.872 -15.499 1.211 1.00 11.31 H new ATOM 0 HE3 LYS A 20 5.751 -16.839 1.350 1.00 11.31 H new ATOM 0 HZ1 LYS A 20 7.835 -17.320 2.459 1.00 34.22 H new ATOM 0 HZ2 LYS A 20 7.614 -18.382 1.152 1.00 34.22 H new ATOM 0 HZ3 LYS A 20 8.700 -17.084 1.017 1.00 34.22 H new ATOM 301 N ASN A 21 8.131 -12.767 -1.778 1.00 1.15 N ATOM 302 CA ASN A 21 9.016 -11.887 -2.532 1.00 53.32 C ATOM 303 C ASN A 21 9.326 -12.474 -3.905 1.00 72.45 C ATOM 304 O ASN A 21 9.289 -13.691 -4.095 1.00 4.31 O ATOM 305 CB ASN A 21 10.316 -11.652 -1.760 1.00 54.21 C ATOM 306 CG ASN A 21 10.211 -10.490 -0.791 1.00 35.54 C ATOM 307 OD1 ASN A 21 9.514 -10.573 0.221 1.00 20.11 O ATOM 308 ND2 ASN A 21 10.904 -9.400 -1.097 1.00 12.14 N ATOM 0 H ASN A 21 8.608 -13.517 -1.277 1.00 1.15 H new ATOM 0 HA ASN A 21 8.507 -10.933 -2.671 1.00 53.32 H new ATOM 0 HB2 ASN A 21 10.578 -12.557 -1.211 1.00 54.21 H new ATOM 0 HB3 ASN A 21 11.125 -11.461 -2.465 1.00 54.21 H new ATOM 0 HD21 ASN A 21 10.872 -8.586 -0.483 1.00 12.14 H new ATOM 0 HD22 ASN A 21 11.468 -9.376 -1.946 1.00 12.14 H new ATOM 315 N HIS A 22 9.632 -11.602 -4.861 1.00 74.41 N ATOM 316 CA HIS A 22 9.950 -12.035 -6.217 1.00 54.33 C ATOM 317 C HIS A 22 11.253 -11.404 -6.697 1.00 43.10 C ATOM 318 O HIS A 22 11.782 -10.490 -6.064 1.00 42.45 O ATOM 319 CB HIS A 22 8.812 -11.670 -7.171 1.00 72.34 C ATOM 320 CG HIS A 22 7.495 -12.273 -6.791 1.00 33.31 C ATOM 321 ND1 HIS A 22 6.866 -13.243 -7.543 1.00 32.34 N ATOM 322 CD2 HIS A 22 6.688 -12.040 -5.729 1.00 52.15 C ATOM 323 CE1 HIS A 22 5.728 -13.579 -6.961 1.00 23.20 C ATOM 324 NE2 HIS A 22 5.597 -12.864 -5.859 1.00 12.25 N ATOM 0 H HIS A 22 9.666 -10.592 -4.722 1.00 74.41 H new ATOM 0 HA HIS A 22 10.073 -13.118 -6.207 1.00 54.33 H new ATOM 0 HB2 HIS A 22 8.710 -10.585 -7.203 1.00 72.34 H new ATOM 0 HB3 HIS A 22 9.074 -11.995 -8.178 1.00 72.34 H new ATOM 0 HD2 HIS A 22 6.869 -11.337 -4.929 1.00 52.15 H new ATOM 0 HE1 HIS A 22 5.025 -14.314 -7.325 1.00 23.20 H new ATOM 0 HE2 HIS A 22 4.812 -12.915 -5.209 1.00 12.25 H new ATOM 332 N VAL A 23 11.767 -11.899 -7.819 1.00 1.33 N ATOM 333 CA VAL A 23 13.009 -11.383 -8.383 1.00 73.44 C ATOM 334 C VAL A 23 12.847 -11.062 -9.865 1.00 30.41 C ATOM 335 O VAL A 23 12.356 -11.884 -10.639 1.00 54.33 O ATOM 336 CB VAL A 23 14.163 -12.388 -8.210 1.00 45.21 C ATOM 337 CG1 VAL A 23 15.430 -11.864 -8.869 1.00 62.24 C ATOM 338 CG2 VAL A 23 14.401 -12.677 -6.736 1.00 35.24 C ATOM 0 H VAL A 23 11.343 -12.656 -8.355 1.00 1.33 H new ATOM 0 HA VAL A 23 13.249 -10.469 -7.840 1.00 73.44 H new ATOM 0 HB VAL A 23 13.885 -13.321 -8.700 1.00 45.21 H new ATOM 0 HG11 VAL A 23 16.235 -12.587 -8.737 1.00 62.24 H new ATOM 0 HG12 VAL A 23 15.250 -11.712 -9.933 1.00 62.24 H new ATOM 0 HG13 VAL A 23 15.714 -10.917 -8.410 1.00 62.24 H new ATOM 0 HG21 VAL A 23 15.220 -13.389 -6.632 1.00 35.24 H new ATOM 0 HG22 VAL A 23 14.658 -11.751 -6.221 1.00 35.24 H new ATOM 0 HG23 VAL A 23 13.496 -13.098 -6.297 1.00 35.24 H new ATOM 348 N VAL A 24 13.264 -9.862 -10.254 1.00 3.44 N ATOM 349 CA VAL A 24 13.168 -9.432 -11.643 1.00 54.44 C ATOM 350 C VAL A 24 14.382 -8.603 -12.048 1.00 15.21 C ATOM 351 O VAL A 24 15.008 -7.953 -11.212 1.00 42.35 O ATOM 352 CB VAL A 24 11.891 -8.605 -11.888 1.00 30.14 C ATOM 353 CG1 VAL A 24 10.729 -9.514 -12.258 1.00 70.10 C ATOM 354 CG2 VAL A 24 11.555 -7.769 -10.662 1.00 22.54 C ATOM 0 H VAL A 24 13.672 -9.170 -9.626 1.00 3.44 H new ATOM 0 HA VAL A 24 13.130 -10.336 -12.251 1.00 54.44 H new ATOM 0 HB VAL A 24 12.072 -7.928 -12.723 1.00 30.14 H new ATOM 0 HG11 VAL A 24 9.836 -8.912 -12.427 1.00 70.10 H new ATOM 0 HG12 VAL A 24 10.973 -10.065 -13.166 1.00 70.10 H new ATOM 0 HG13 VAL A 24 10.544 -10.217 -11.446 1.00 70.10 H new ATOM 0 HG21 VAL A 24 10.651 -7.191 -10.852 1.00 22.54 H new ATOM 0 HG22 VAL A 24 11.393 -8.426 -9.807 1.00 22.54 H new ATOM 0 HG23 VAL A 24 12.380 -7.090 -10.447 1.00 22.54 H new ATOM 364 N ASN A 25 14.708 -8.631 -13.336 1.00 55.31 N ATOM 365 CA ASN A 25 15.847 -7.881 -13.852 1.00 63.55 C ATOM 366 C ASN A 25 15.396 -6.561 -14.470 1.00 71.51 C ATOM 367 O ASN A 25 14.309 -6.470 -15.041 1.00 72.12 O ATOM 368 CB ASN A 25 16.602 -8.713 -14.892 1.00 55.54 C ATOM 369 CG ASN A 25 18.095 -8.453 -14.867 1.00 25.32 C ATOM 370 OD1 ASN A 25 18.888 -9.352 -14.584 1.00 71.11 O ATOM 371 ND2 ASN A 25 18.487 -7.219 -15.163 1.00 32.35 N ATOM 0 H ASN A 25 14.200 -9.165 -14.041 1.00 55.31 H new ATOM 0 HA ASN A 25 16.513 -7.661 -13.018 1.00 63.55 H new ATOM 0 HB2 ASN A 25 16.417 -9.772 -14.710 1.00 55.54 H new ATOM 0 HB3 ASN A 25 16.213 -8.488 -15.885 1.00 55.54 H new ATOM 0 HD21 ASN A 25 19.480 -6.985 -15.162 1.00 32.35 H new ATOM 0 HD22 ASN A 25 17.795 -6.505 -15.392 1.00 32.35 H new ATOM 378 N CYS A 26 16.238 -5.541 -14.352 1.00 45.32 N ATOM 379 CA CYS A 26 15.928 -4.225 -14.898 1.00 70.24 C ATOM 380 C CYS A 26 16.629 -4.013 -16.237 1.00 50.30 C ATOM 381 O CYS A 26 17.851 -4.113 -16.333 1.00 23.54 O ATOM 382 CB CYS A 26 16.343 -3.130 -13.914 1.00 34.24 C ATOM 383 SG CYS A 26 14.971 -2.475 -12.909 1.00 62.41 S ATOM 0 H CYS A 26 17.142 -5.600 -13.883 1.00 45.32 H new ATOM 0 HA CYS A 26 14.851 -4.171 -15.058 1.00 70.24 H new ATOM 0 HB2 CYS A 26 17.110 -3.526 -13.248 1.00 34.24 H new ATOM 0 HB3 CYS A 26 16.796 -2.309 -14.470 1.00 34.24 H new ATOM 388 N GLY A 27 15.845 -3.717 -17.269 1.00 73.44 N ATOM 389 CA GLY A 27 16.407 -3.495 -18.589 1.00 21.14 C ATOM 390 C GLY A 27 16.959 -2.093 -18.755 1.00 23.33 C ATOM 391 O GLY A 27 16.424 -1.295 -19.523 1.00 53.15 O ATOM 0 H GLY A 27 14.830 -3.627 -17.215 1.00 73.44 H new ATOM 0 HA2 GLY A 27 17.202 -4.219 -18.769 1.00 21.14 H new ATOM 0 HA3 GLY A 27 15.639 -3.671 -19.342 1.00 21.14 H new ATOM 395 N SER A 28 18.033 -1.792 -18.031 1.00 72.10 N ATOM 396 CA SER A 28 18.655 -0.475 -18.098 1.00 14.23 C ATOM 397 C SER A 28 19.403 -0.293 -19.415 1.00 31.42 C ATOM 398 O SER A 28 20.272 -1.092 -19.763 1.00 30.13 O ATOM 399 CB SER A 28 19.614 -0.280 -16.922 1.00 21.40 C ATOM 400 OG SER A 28 20.610 -1.289 -16.904 1.00 52.52 O ATOM 0 H SER A 28 18.490 -2.442 -17.392 1.00 72.10 H new ATOM 0 HA SER A 28 17.866 0.275 -18.042 1.00 14.23 H new ATOM 0 HB2 SER A 28 20.086 0.700 -16.992 1.00 21.40 H new ATOM 0 HB3 SER A 28 19.056 -0.299 -15.986 1.00 21.40 H new ATOM 0 HG SER A 28 20.881 -1.498 -17.822 1.00 52.52 H new ATOM 406 N ALA A 29 19.058 0.763 -20.143 1.00 41.41 N ATOM 407 CA ALA A 29 19.697 1.052 -21.421 1.00 5.12 C ATOM 408 C ALA A 29 20.740 2.155 -21.276 1.00 3.20 C ATOM 409 O ALA A 29 21.941 1.902 -21.363 1.00 25.05 O ATOM 410 CB ALA A 29 18.654 1.443 -22.457 1.00 31.51 C ATOM 0 H ALA A 29 18.339 1.433 -19.870 1.00 41.41 H new ATOM 0 HA ALA A 29 20.205 0.148 -21.757 1.00 5.12 H new ATOM 0 HB1 ALA A 29 19.146 1.656 -23.406 1.00 31.51 H new ATOM 0 HB2 ALA A 29 17.948 0.623 -22.590 1.00 31.51 H new ATOM 0 HB3 ALA A 29 18.120 2.331 -22.118 1.00 31.51 H new ATOM 416 N ALA A 30 20.273 3.380 -21.056 1.00 20.32 N ATOM 417 CA ALA A 30 21.166 4.521 -20.898 1.00 12.13 C ATOM 418 C ALA A 30 21.267 4.941 -19.435 1.00 71.41 C ATOM 419 O ALA A 30 22.306 4.766 -18.800 1.00 72.41 O ATOM 420 CB ALA A 30 20.688 5.687 -21.751 1.00 64.43 C ATOM 0 H ALA A 30 19.281 3.607 -20.983 1.00 20.32 H new ATOM 0 HA ALA A 30 22.159 4.222 -21.233 1.00 12.13 H new ATOM 0 HB1 ALA A 30 21.364 6.532 -21.623 1.00 64.43 H new ATOM 0 HB2 ALA A 30 20.674 5.389 -22.799 1.00 64.43 H new ATOM 0 HB3 ALA A 30 19.683 5.976 -21.442 1.00 64.43 H new ATOM 426 N ASN A 31 20.181 5.496 -18.907 1.00 72.31 N ATOM 427 CA ASN A 31 20.148 5.942 -17.519 1.00 23.51 C ATOM 428 C ASN A 31 19.157 5.115 -16.705 1.00 54.53 C ATOM 429 O ASN A 31 18.996 5.325 -15.503 1.00 10.02 O ATOM 430 CB ASN A 31 19.775 7.424 -17.446 1.00 63.40 C ATOM 431 CG ASN A 31 18.789 7.825 -18.525 1.00 52.35 C ATOM 432 OD1 ASN A 31 19.057 8.723 -19.324 1.00 12.32 O ATOM 433 ND2 ASN A 31 17.640 7.160 -18.554 1.00 70.11 N ATOM 0 H ASN A 31 19.312 5.648 -19.419 1.00 72.31 H new ATOM 0 HA ASN A 31 21.143 5.804 -17.095 1.00 23.51 H new ATOM 0 HB2 ASN A 31 19.347 7.640 -16.467 1.00 63.40 H new ATOM 0 HB3 ASN A 31 20.677 8.028 -17.539 1.00 63.40 H new ATOM 0 HD21 ASN A 31 16.937 7.386 -19.258 1.00 70.11 H new ATOM 0 HD22 ASN A 31 17.460 6.423 -17.872 1.00 70.11 H new ATOM 440 N LYS A 32 18.494 4.175 -17.370 1.00 35.15 N ATOM 441 CA LYS A 32 17.518 3.315 -16.710 1.00 25.24 C ATOM 442 C LYS A 32 18.191 2.433 -15.662 1.00 43.14 C ATOM 443 O LYS A 32 17.525 1.693 -14.938 1.00 4.54 O ATOM 444 CB LYS A 32 16.798 2.442 -17.740 1.00 11.03 C ATOM 445 CG LYS A 32 15.780 3.200 -18.573 1.00 54.34 C ATOM 446 CD LYS A 32 14.807 3.973 -17.698 1.00 40.25 C ATOM 447 CE LYS A 32 13.482 4.205 -18.408 1.00 41.44 C ATOM 448 NZ LYS A 32 13.664 4.917 -19.704 1.00 62.51 N ATOM 0 H LYS A 32 18.615 3.989 -18.366 1.00 35.15 H new ATOM 0 HA LYS A 32 16.789 3.952 -16.210 1.00 25.24 H new ATOM 0 HB2 LYS A 32 17.537 1.994 -18.404 1.00 11.03 H new ATOM 0 HB3 LYS A 32 16.296 1.624 -17.223 1.00 11.03 H new ATOM 0 HG2 LYS A 32 16.296 3.889 -19.241 1.00 54.34 H new ATOM 0 HG3 LYS A 32 15.229 2.500 -19.201 1.00 54.34 H new ATOM 0 HD2 LYS A 32 14.634 3.424 -16.772 1.00 40.25 H new ATOM 0 HD3 LYS A 32 15.246 4.932 -17.423 1.00 40.25 H new ATOM 0 HE2 LYS A 32 12.993 3.247 -18.585 1.00 41.44 H new ATOM 0 HE3 LYS A 32 12.822 4.786 -17.764 1.00 41.44 H new ATOM 0 HZ1 LYS A 32 12.734 5.176 -20.091 1.00 62.51 H new ATOM 0 HZ2 LYS A 32 14.227 5.778 -19.551 1.00 62.51 H new ATOM 0 HZ3 LYS A 32 14.158 4.295 -20.376 1.00 62.51 H new ATOM 462 N LYS A 33 19.515 2.517 -15.587 1.00 2.40 N ATOM 463 CA LYS A 33 20.279 1.730 -14.627 1.00 20.24 C ATOM 464 C LYS A 33 20.276 2.394 -13.253 1.00 61.05 C ATOM 465 O LYS A 33 19.764 3.502 -13.089 1.00 61.25 O ATOM 466 CB LYS A 33 21.718 1.549 -15.114 1.00 62.33 C ATOM 467 CG LYS A 33 22.400 2.852 -15.493 1.00 65.24 C ATOM 468 CD LYS A 33 23.654 3.085 -14.668 1.00 4.54 C ATOM 469 CE LYS A 33 24.549 4.142 -15.299 1.00 33.52 C ATOM 470 NZ LYS A 33 25.816 4.321 -14.539 1.00 5.24 N ATOM 0 H LYS A 33 20.081 3.123 -16.180 1.00 2.40 H new ATOM 0 HA LYS A 33 19.806 0.752 -14.540 1.00 20.24 H new ATOM 0 HB2 LYS A 33 22.298 1.059 -14.332 1.00 62.33 H new ATOM 0 HB3 LYS A 33 21.720 0.883 -15.977 1.00 62.33 H new ATOM 0 HG2 LYS A 33 22.658 2.834 -16.552 1.00 65.24 H new ATOM 0 HG3 LYS A 33 21.708 3.682 -15.347 1.00 65.24 H new ATOM 0 HD2 LYS A 33 23.376 3.396 -13.661 1.00 4.54 H new ATOM 0 HD3 LYS A 33 24.206 2.150 -14.571 1.00 4.54 H new ATOM 0 HE2 LYS A 33 24.779 3.858 -16.326 1.00 33.52 H new ATOM 0 HE3 LYS A 33 24.015 5.091 -15.343 1.00 33.52 H new ATOM 0 HZ1 LYS A 33 26.260 5.221 -14.812 1.00 5.24 H new ATOM 0 HZ2 LYS A 33 25.611 4.331 -13.519 1.00 5.24 H new ATOM 0 HZ3 LYS A 33 26.464 3.536 -14.754 1.00 5.24 H new ATOM 484 N CYS A 34 20.852 1.711 -12.270 1.00 1.12 N ATOM 485 CA CYS A 34 20.917 2.235 -10.911 1.00 22.22 C ATOM 486 C CYS A 34 22.346 2.629 -10.548 1.00 11.14 C ATOM 487 O CYS A 34 23.306 2.163 -11.162 1.00 30.04 O ATOM 488 CB CYS A 34 20.395 1.196 -9.916 1.00 53.31 C ATOM 489 SG CYS A 34 18.723 1.548 -9.283 1.00 41.21 S ATOM 0 H CYS A 34 21.281 0.793 -12.389 1.00 1.12 H new ATOM 0 HA CYS A 34 20.289 3.125 -10.861 1.00 22.22 H new ATOM 0 HB2 CYS A 34 20.392 0.218 -10.397 1.00 53.31 H new ATOM 0 HB3 CYS A 34 21.085 1.135 -9.075 1.00 53.31 H new ATOM 494 N LYS A 35 22.479 3.491 -9.545 1.00 62.02 N ATOM 495 CA LYS A 35 23.789 3.948 -9.098 1.00 4.14 C ATOM 496 C LYS A 35 24.038 3.549 -7.647 1.00 3.35 C ATOM 497 O LYS A 35 25.177 3.554 -7.178 1.00 54.01 O ATOM 498 CB LYS A 35 23.901 5.467 -9.246 1.00 54.24 C ATOM 499 CG LYS A 35 24.238 5.917 -10.657 1.00 44.02 C ATOM 500 CD LYS A 35 23.016 5.887 -11.560 1.00 3.33 C ATOM 501 CE LYS A 35 23.379 6.214 -13.000 1.00 41.41 C ATOM 502 NZ LYS A 35 22.949 7.588 -13.382 1.00 75.34 N ATOM 0 H LYS A 35 21.695 3.887 -9.026 1.00 62.02 H new ATOM 0 HA LYS A 35 24.544 3.472 -9.723 1.00 4.14 H new ATOM 0 HB2 LYS A 35 22.959 5.924 -8.943 1.00 54.24 H new ATOM 0 HB3 LYS A 35 24.667 5.835 -8.564 1.00 54.24 H new ATOM 0 HG2 LYS A 35 24.646 6.927 -10.630 1.00 44.02 H new ATOM 0 HG3 LYS A 35 25.013 5.271 -11.070 1.00 44.02 H new ATOM 0 HD2 LYS A 35 22.553 4.901 -11.515 1.00 3.33 H new ATOM 0 HD3 LYS A 35 22.277 6.602 -11.198 1.00 3.33 H new ATOM 0 HE2 LYS A 35 24.457 6.121 -13.133 1.00 41.41 H new ATOM 0 HE3 LYS A 35 22.912 5.489 -13.666 1.00 41.41 H new ATOM 0 HZ1 LYS A 35 23.214 7.773 -14.370 1.00 75.34 H new ATOM 0 HZ2 LYS A 35 21.917 7.670 -13.279 1.00 75.34 H new ATOM 0 HZ3 LYS A 35 23.415 8.282 -12.763 1.00 75.34 H new ATOM 516 N SER A 36 22.967 3.203 -6.940 1.00 54.34 N ATOM 517 CA SER A 36 23.069 2.804 -5.542 1.00 21.22 C ATOM 518 C SER A 36 22.412 1.446 -5.315 1.00 70.42 C ATOM 519 O SER A 36 21.245 1.245 -5.651 1.00 34.24 O ATOM 520 CB SER A 36 22.418 3.855 -4.640 1.00 62.43 C ATOM 521 OG SER A 36 23.360 4.832 -4.234 1.00 43.22 O ATOM 0 H SER A 36 22.018 3.191 -7.313 1.00 54.34 H new ATOM 0 HA SER A 36 24.126 2.724 -5.290 1.00 21.22 H new ATOM 0 HB2 SER A 36 21.596 4.336 -5.171 1.00 62.43 H new ATOM 0 HB3 SER A 36 21.990 3.371 -3.762 1.00 62.43 H new ATOM 0 HG SER A 36 22.919 5.493 -3.660 1.00 43.22 H new ATOM 527 N ASP A 37 23.171 0.517 -4.744 1.00 35.40 N ATOM 528 CA ASP A 37 22.663 -0.823 -4.471 1.00 22.02 C ATOM 529 C ASP A 37 21.519 -0.776 -3.463 1.00 54.34 C ATOM 530 O ASP A 37 20.607 -1.602 -3.506 1.00 12.21 O ATOM 531 CB ASP A 37 23.785 -1.719 -3.945 1.00 25.13 C ATOM 532 CG ASP A 37 23.259 -2.958 -3.248 1.00 34.03 C ATOM 533 OD1 ASP A 37 23.089 -2.917 -2.011 1.00 10.41 O ATOM 534 OD2 ASP A 37 23.015 -3.969 -3.939 1.00 51.21 O ATOM 0 H ASP A 37 24.140 0.667 -4.461 1.00 35.40 H new ATOM 0 HA ASP A 37 22.284 -1.238 -5.405 1.00 22.02 H new ATOM 0 HB2 ASP A 37 24.427 -2.017 -4.774 1.00 25.13 H new ATOM 0 HB3 ASP A 37 24.404 -1.151 -3.251 1.00 25.13 H new ATOM 539 N ARG A 38 21.574 0.195 -2.558 1.00 11.51 N ATOM 540 CA ARG A 38 20.543 0.349 -1.538 1.00 62.12 C ATOM 541 C ARG A 38 19.331 1.087 -2.098 1.00 12.44 C ATOM 542 O ARG A 38 18.249 1.062 -1.509 1.00 43.11 O ATOM 543 CB ARG A 38 21.100 1.103 -0.329 1.00 61.03 C ATOM 544 CG ARG A 38 22.379 0.500 0.228 1.00 2.22 C ATOM 545 CD ARG A 38 22.178 -0.949 0.641 1.00 30.44 C ATOM 546 NE ARG A 38 22.913 -1.278 1.859 1.00 25.44 N ATOM 547 CZ ARG A 38 22.859 -2.466 2.453 1.00 54.50 C ATOM 548 NH1 ARG A 38 22.107 -3.431 1.943 1.00 71.30 N ATOM 549 NH2 ARG A 38 23.557 -2.689 3.559 1.00 40.40 N ATOM 0 H ARG A 38 22.322 0.887 -2.510 1.00 11.51 H new ATOM 0 HA ARG A 38 20.227 -0.645 -1.223 1.00 62.12 H new ATOM 0 HB2 ARG A 38 21.290 2.138 -0.613 1.00 61.03 H new ATOM 0 HB3 ARG A 38 20.345 1.121 0.457 1.00 61.03 H new ATOM 0 HG2 ARG A 38 23.167 0.560 -0.522 1.00 2.22 H new ATOM 0 HG3 ARG A 38 22.712 1.082 1.088 1.00 2.22 H new ATOM 0 HD2 ARG A 38 21.116 -1.138 0.797 1.00 30.44 H new ATOM 0 HD3 ARG A 38 22.503 -1.605 -0.167 1.00 30.44 H new ATOM 0 HE ARG A 38 23.500 -0.556 2.277 1.00 25.44 H new ATOM 0 HH11 ARG A 38 21.568 -3.263 1.093 1.00 71.30 H new ATOM 0 HH12 ARG A 38 22.067 -4.342 2.400 1.00 71.30 H new ATOM 0 HH21 ARG A 38 24.136 -1.948 3.955 1.00 40.40 H new ATOM 0 HH22 ARG A 38 23.515 -3.601 4.014 1.00 40.40 H new ATOM 563 N HIS A 39 19.519 1.745 -3.237 1.00 52.14 N ATOM 564 CA HIS A 39 18.441 2.491 -3.876 1.00 75.05 C ATOM 565 C HIS A 39 17.200 1.618 -4.043 1.00 2.15 C ATOM 566 O HIS A 39 17.264 0.397 -3.896 1.00 14.14 O ATOM 567 CB HIS A 39 18.894 3.018 -5.238 1.00 72.34 C ATOM 568 CG HIS A 39 18.322 4.358 -5.583 1.00 12.43 C ATOM 569 ND1 HIS A 39 19.003 5.541 -5.384 1.00 61.35 N ATOM 570 CD2 HIS A 39 17.126 4.700 -6.117 1.00 11.02 C ATOM 571 CE1 HIS A 39 18.250 6.552 -5.780 1.00 64.31 C ATOM 572 NE2 HIS A 39 17.106 6.068 -6.229 1.00 41.52 N ATOM 0 H HIS A 39 20.408 1.777 -3.737 1.00 52.14 H new ATOM 0 HA HIS A 39 18.187 3.335 -3.234 1.00 75.05 H new ATOM 0 HB2 HIS A 39 19.982 3.083 -5.249 1.00 72.34 H new ATOM 0 HB3 HIS A 39 18.609 2.301 -6.008 1.00 72.34 H new ATOM 0 HD2 HIS A 39 16.335 4.023 -6.402 1.00 11.02 H new ATOM 0 HE1 HIS A 39 18.523 7.596 -5.743 1.00 64.31 H new ATOM 0 HE2 HIS A 39 16.333 6.621 -6.599 1.00 41.52 H new ATOM 580 N HIS A 40 16.073 2.252 -4.349 1.00 12.32 N ATOM 581 CA HIS A 40 14.817 1.533 -4.535 1.00 4.25 C ATOM 582 C HIS A 40 14.405 1.530 -6.004 1.00 4.04 C ATOM 583 O HIS A 40 14.820 2.394 -6.777 1.00 73.33 O ATOM 584 CB HIS A 40 13.714 2.163 -3.685 1.00 13.44 C ATOM 585 CG HIS A 40 14.198 3.268 -2.796 1.00 64.35 C ATOM 586 ND1 HIS A 40 14.220 3.173 -1.421 1.00 54.00 N ATOM 587 CD2 HIS A 40 14.684 4.496 -3.095 1.00 73.51 C ATOM 588 CE1 HIS A 40 14.695 4.295 -0.912 1.00 2.42 C ATOM 589 NE2 HIS A 40 14.985 5.114 -1.907 1.00 11.42 N ATOM 0 H HIS A 40 16.003 3.262 -4.474 1.00 12.32 H new ATOM 0 HA HIS A 40 14.967 0.502 -4.216 1.00 4.25 H new ATOM 0 HB2 HIS A 40 12.937 2.552 -4.343 1.00 13.44 H new ATOM 0 HB3 HIS A 40 13.254 1.389 -3.071 1.00 13.44 H new ATOM 0 HD2 HIS A 40 14.811 4.912 -4.084 1.00 73.51 H new ATOM 0 HE1 HIS A 40 14.824 4.507 0.139 1.00 2.42 H new ATOM 0 HE2 HIS A 40 15.370 6.053 -1.808 1.00 11.42 H new ATOM 597 N CYS A 41 13.588 0.553 -6.382 1.00 20.03 N ATOM 598 CA CYS A 41 13.121 0.436 -7.758 1.00 35.24 C ATOM 599 C CYS A 41 11.601 0.304 -7.806 1.00 60.14 C ATOM 600 O CYS A 41 10.948 0.151 -6.775 1.00 4.55 O ATOM 601 CB CYS A 41 13.770 -0.771 -8.438 1.00 43.41 C ATOM 602 SG CYS A 41 12.746 -2.277 -8.418 1.00 53.32 S ATOM 0 H CYS A 41 13.235 -0.170 -5.754 1.00 20.03 H new ATOM 0 HA CYS A 41 13.407 1.342 -8.291 1.00 35.24 H new ATOM 0 HB2 CYS A 41 13.997 -0.513 -9.472 1.00 43.41 H new ATOM 0 HB3 CYS A 41 14.720 -0.984 -7.947 1.00 43.41 H new ATOM 607 N GLU A 42 11.046 0.364 -9.013 1.00 32.52 N ATOM 608 CA GLU A 42 9.604 0.251 -9.196 1.00 15.24 C ATOM 609 C GLU A 42 9.268 -0.811 -10.238 1.00 63.43 C ATOM 610 O GLU A 42 9.962 -0.948 -11.247 1.00 14.34 O ATOM 611 CB GLU A 42 9.014 1.599 -9.617 1.00 60.11 C ATOM 612 CG GLU A 42 9.146 2.679 -8.557 1.00 14.13 C ATOM 613 CD GLU A 42 7.925 3.576 -8.483 1.00 44.33 C ATOM 614 OE1 GLU A 42 6.883 3.118 -7.971 1.00 33.12 O ATOM 615 OE2 GLU A 42 8.013 4.736 -8.938 1.00 74.11 O ATOM 0 H GLU A 42 11.573 0.490 -9.877 1.00 32.52 H new ATOM 0 HA GLU A 42 9.166 -0.049 -8.244 1.00 15.24 H new ATOM 0 HB2 GLU A 42 9.509 1.934 -10.528 1.00 60.11 H new ATOM 0 HB3 GLU A 42 7.959 1.465 -9.858 1.00 60.11 H new ATOM 0 HG2 GLU A 42 9.308 2.212 -7.586 1.00 14.13 H new ATOM 0 HG3 GLU A 42 10.026 3.286 -8.770 1.00 14.13 H new ATOM 622 N TYR A 43 8.201 -1.562 -9.987 1.00 44.25 N ATOM 623 CA TYR A 43 7.775 -2.614 -10.902 1.00 22.40 C ATOM 624 C TYR A 43 6.260 -2.605 -11.075 1.00 55.45 C ATOM 625 O TYR A 43 5.511 -2.714 -10.104 1.00 5.53 O ATOM 626 CB TYR A 43 8.232 -3.981 -10.389 1.00 1.14 C ATOM 627 CG TYR A 43 7.615 -5.144 -11.131 1.00 74.22 C ATOM 628 CD1 TYR A 43 8.240 -5.695 -12.243 1.00 5.11 C ATOM 629 CD2 TYR A 43 6.405 -5.692 -10.722 1.00 62.11 C ATOM 630 CE1 TYR A 43 7.680 -6.757 -12.925 1.00 72.32 C ATOM 631 CE2 TYR A 43 5.838 -6.755 -11.397 1.00 71.43 C ATOM 632 CZ TYR A 43 6.479 -7.284 -12.498 1.00 72.42 C ATOM 633 OH TYR A 43 5.916 -8.343 -13.174 1.00 43.33 O ATOM 0 H TYR A 43 7.616 -1.462 -9.158 1.00 44.25 H new ATOM 0 HA TYR A 43 8.235 -2.424 -11.872 1.00 22.40 H new ATOM 0 HB2 TYR A 43 9.317 -4.045 -10.468 1.00 1.14 H new ATOM 0 HB3 TYR A 43 7.984 -4.064 -9.331 1.00 1.14 H new ATOM 0 HD1 TYR A 43 9.181 -5.285 -12.580 1.00 5.11 H new ATOM 0 HD2 TYR A 43 5.899 -5.279 -9.861 1.00 62.11 H new ATOM 0 HE1 TYR A 43 8.179 -7.173 -13.788 1.00 72.32 H new ATOM 0 HE2 TYR A 43 4.898 -7.170 -11.065 1.00 71.43 H new ATOM 0 HH TYR A 43 5.072 -8.594 -12.744 1.00 43.33 H new ATOM 643 N ASP A 44 5.814 -2.474 -12.320 1.00 41.12 N ATOM 644 CA ASP A 44 4.388 -2.452 -12.623 1.00 51.55 C ATOM 645 C ASP A 44 3.840 -3.868 -12.766 1.00 23.23 C ATOM 646 O ASP A 44 4.057 -4.528 -13.781 1.00 65.22 O ATOM 647 CB ASP A 44 4.130 -1.661 -13.907 1.00 1.41 C ATOM 648 CG ASP A 44 4.806 -0.304 -13.896 1.00 50.43 C ATOM 649 OD1 ASP A 44 5.047 0.231 -12.793 1.00 52.15 O ATOM 650 OD2 ASP A 44 5.095 0.223 -14.991 1.00 12.53 O ATOM 0 H ASP A 44 6.420 -2.381 -13.135 1.00 41.12 H new ATOM 0 HA ASP A 44 3.874 -1.965 -11.795 1.00 51.55 H new ATOM 0 HB2 ASP A 44 4.487 -2.235 -14.762 1.00 1.41 H new ATOM 0 HB3 ASP A 44 3.056 -1.528 -14.039 1.00 1.41 H new ATOM 655 N GLU A 45 3.130 -4.329 -11.740 1.00 44.43 N ATOM 656 CA GLU A 45 2.554 -5.668 -11.751 1.00 52.13 C ATOM 657 C GLU A 45 1.487 -5.792 -12.835 1.00 72.02 C ATOM 658 O GLU A 45 1.325 -6.850 -13.445 1.00 10.14 O ATOM 659 CB GLU A 45 1.949 -5.998 -10.385 1.00 63.31 C ATOM 660 CG GLU A 45 2.987 -6.211 -9.296 1.00 10.33 C ATOM 661 CD GLU A 45 2.418 -6.022 -7.903 1.00 34.41 C ATOM 662 OE1 GLU A 45 1.213 -5.713 -7.792 1.00 53.12 O ATOM 663 OE2 GLU A 45 3.176 -6.184 -6.924 1.00 61.14 O ATOM 0 H GLU A 45 2.941 -3.795 -10.892 1.00 44.43 H new ATOM 0 HA GLU A 45 3.352 -6.378 -11.968 1.00 52.13 H new ATOM 0 HB2 GLU A 45 1.283 -5.189 -10.087 1.00 63.31 H new ATOM 0 HB3 GLU A 45 1.339 -6.897 -10.475 1.00 63.31 H new ATOM 0 HG2 GLU A 45 3.398 -7.217 -9.383 1.00 10.33 H new ATOM 0 HG3 GLU A 45 3.812 -5.515 -9.445 1.00 10.33 H new ATOM 670 N HIS A 46 0.761 -4.704 -13.070 1.00 14.31 N ATOM 671 CA HIS A 46 -0.291 -4.690 -14.080 1.00 54.31 C ATOM 672 C HIS A 46 0.296 -4.488 -15.474 1.00 2.24 C ATOM 673 O HIS A 46 -0.330 -4.828 -16.478 1.00 11.11 O ATOM 674 CB HIS A 46 -1.305 -3.586 -13.776 1.00 42.24 C ATOM 675 CG HIS A 46 -0.774 -2.205 -14.009 1.00 3.22 C ATOM 676 ND1 HIS A 46 -1.541 -1.179 -14.520 1.00 33.54 N ATOM 677 CD2 HIS A 46 0.456 -1.682 -13.796 1.00 3.35 C ATOM 678 CE1 HIS A 46 -0.806 -0.086 -14.612 1.00 41.11 C ATOM 679 NE2 HIS A 46 0.410 -0.364 -14.179 1.00 4.25 N ATOM 0 H HIS A 46 0.882 -3.821 -12.575 1.00 14.31 H new ATOM 0 HA HIS A 46 -0.797 -5.655 -14.055 1.00 54.31 H new ATOM 0 HB2 HIS A 46 -2.189 -3.736 -14.395 1.00 42.24 H new ATOM 0 HB3 HIS A 46 -1.624 -3.673 -12.738 1.00 42.24 H new ATOM 0 HD2 HIS A 46 1.314 -2.204 -13.399 1.00 3.35 H new ATOM 0 HE1 HIS A 46 -1.142 0.872 -14.979 1.00 41.11 H new ATOM 0 HE2 HIS A 46 1.189 0.293 -14.136 1.00 4.25 H new ATOM 687 N HIS A 47 1.502 -3.932 -15.527 1.00 43.32 N ATOM 688 CA HIS A 47 2.174 -3.684 -16.798 1.00 23.21 C ATOM 689 C HIS A 47 3.183 -4.787 -17.103 1.00 25.24 C ATOM 690 O HIS A 47 3.792 -4.808 -18.173 1.00 21.53 O ATOM 691 CB HIS A 47 2.877 -2.327 -16.771 1.00 45.23 C ATOM 692 CG HIS A 47 2.668 -1.519 -18.015 1.00 62.42 C ATOM 693 ND1 HIS A 47 3.098 -1.929 -19.260 1.00 30.23 N ATOM 694 CD2 HIS A 47 2.069 -0.320 -18.202 1.00 32.21 C ATOM 695 CE1 HIS A 47 2.774 -1.016 -20.158 1.00 33.32 C ATOM 696 NE2 HIS A 47 2.148 -0.030 -19.542 1.00 13.32 N ATOM 0 H HIS A 47 2.034 -3.645 -14.705 1.00 43.32 H new ATOM 0 HA HIS A 47 1.420 -3.678 -17.585 1.00 23.21 H new ATOM 0 HB2 HIS A 47 2.518 -1.758 -15.913 1.00 45.23 H new ATOM 0 HB3 HIS A 47 3.946 -2.484 -16.625 1.00 45.23 H new ATOM 0 HD1 HIS A 47 3.589 -2.801 -19.456 1.00 30.23 H new ATOM 0 HD2 HIS A 47 1.614 0.294 -17.439 1.00 32.21 H new ATOM 0 HE1 HIS A 47 2.985 -1.067 -21.216 1.00 33.32 H new ATOM 704 N LYS A 48 3.357 -5.702 -16.155 1.00 31.12 N ATOM 705 CA LYS A 48 4.291 -6.809 -16.321 1.00 5.12 C ATOM 706 C LYS A 48 5.652 -6.306 -16.793 1.00 10.02 C ATOM 707 O LYS A 48 6.299 -6.933 -17.632 1.00 0.03 O ATOM 708 CB LYS A 48 3.737 -7.826 -17.321 1.00 30.13 C ATOM 709 CG LYS A 48 2.241 -8.055 -17.189 1.00 41.35 C ATOM 710 CD LYS A 48 1.882 -8.631 -15.830 1.00 63.42 C ATOM 711 CE LYS A 48 0.388 -8.540 -15.563 1.00 12.53 C ATOM 712 NZ LYS A 48 -0.412 -9.105 -16.684 1.00 72.21 N ATOM 0 H LYS A 48 2.863 -5.698 -15.263 1.00 31.12 H new ATOM 0 HA LYS A 48 4.417 -7.293 -15.353 1.00 5.12 H new ATOM 0 HB2 LYS A 48 3.956 -7.485 -18.333 1.00 30.13 H new ATOM 0 HB3 LYS A 48 4.255 -8.775 -17.186 1.00 30.13 H new ATOM 0 HG2 LYS A 48 1.714 -7.113 -17.336 1.00 41.35 H new ATOM 0 HG3 LYS A 48 1.906 -8.734 -17.973 1.00 41.35 H new ATOM 0 HD2 LYS A 48 2.199 -9.673 -15.780 1.00 63.42 H new ATOM 0 HD3 LYS A 48 2.425 -8.095 -15.052 1.00 63.42 H new ATOM 0 HE2 LYS A 48 0.151 -9.074 -14.643 1.00 12.53 H new ATOM 0 HE3 LYS A 48 0.110 -7.498 -15.408 1.00 12.53 H new ATOM 0 HZ1 LYS A 48 -1.391 -9.259 -16.369 1.00 72.21 H new ATOM 0 HZ2 LYS A 48 -0.407 -8.440 -17.484 1.00 72.21 H new ATOM 0 HZ3 LYS A 48 0.002 -10.011 -16.984 1.00 72.21 H new ATOM 726 N ARG A 49 6.080 -5.172 -16.248 1.00 24.25 N ATOM 727 CA ARG A 49 7.364 -4.586 -16.613 1.00 43.01 C ATOM 728 C ARG A 49 8.131 -4.138 -15.372 1.00 34.21 C ATOM 729 O ARG A 49 7.535 -3.823 -14.341 1.00 70.55 O ATOM 730 CB ARG A 49 7.157 -3.398 -17.554 1.00 10.41 C ATOM 731 CG ARG A 49 6.598 -2.164 -16.863 1.00 71.43 C ATOM 732 CD ARG A 49 7.605 -1.025 -16.856 1.00 60.04 C ATOM 733 NE ARG A 49 7.865 -0.516 -18.200 1.00 54.14 N ATOM 734 CZ ARG A 49 7.012 0.249 -18.874 1.00 25.21 C ATOM 735 NH1 ARG A 49 5.852 0.591 -18.331 1.00 43.31 N ATOM 736 NH2 ARG A 49 7.320 0.673 -20.093 1.00 5.11 N ATOM 0 H ARG A 49 5.556 -4.641 -15.552 1.00 24.25 H new ATOM 0 HA ARG A 49 7.950 -5.349 -17.125 1.00 43.01 H new ATOM 0 HB2 ARG A 49 8.109 -3.144 -18.019 1.00 10.41 H new ATOM 0 HB3 ARG A 49 6.480 -3.694 -18.355 1.00 10.41 H new ATOM 0 HG2 ARG A 49 5.688 -1.843 -17.369 1.00 71.43 H new ATOM 0 HG3 ARG A 49 6.322 -2.413 -15.838 1.00 71.43 H new ATOM 0 HD2 ARG A 49 7.233 -0.216 -16.228 1.00 60.04 H new ATOM 0 HD3 ARG A 49 8.539 -1.370 -16.412 1.00 60.04 H new ATOM 0 HE ARG A 49 8.749 -0.761 -18.646 1.00 54.14 H new ATOM 0 HH11 ARG A 49 5.612 0.267 -17.394 1.00 43.31 H new ATOM 0 HH12 ARG A 49 5.199 1.178 -18.850 1.00 43.31 H new ATOM 0 HH21 ARG A 49 8.212 0.412 -20.514 1.00 5.11 H new ATOM 0 HH22 ARG A 49 6.665 1.260 -20.609 1.00 5.11 H new ATOM 750 N VAL A 50 9.455 -4.113 -15.478 1.00 4.32 N ATOM 751 CA VAL A 50 10.304 -3.703 -14.365 1.00 34.32 C ATOM 752 C VAL A 50 10.950 -2.350 -14.636 1.00 3.42 C ATOM 753 O VAL A 50 11.356 -2.058 -15.761 1.00 25.22 O ATOM 754 CB VAL A 50 11.408 -4.741 -14.089 1.00 34.30 C ATOM 755 CG1 VAL A 50 11.740 -4.787 -12.605 1.00 54.43 C ATOM 756 CG2 VAL A 50 10.985 -6.114 -14.591 1.00 45.34 C ATOM 0 H VAL A 50 9.964 -4.372 -16.323 1.00 4.32 H new ATOM 0 HA VAL A 50 9.661 -3.626 -13.488 1.00 34.32 H new ATOM 0 HB VAL A 50 12.307 -4.442 -14.629 1.00 34.30 H new ATOM 0 HG11 VAL A 50 12.522 -5.526 -12.430 1.00 54.43 H new ATOM 0 HG12 VAL A 50 12.088 -3.807 -12.279 1.00 54.43 H new ATOM 0 HG13 VAL A 50 10.849 -5.061 -12.041 1.00 54.43 H new ATOM 0 HG21 VAL A 50 11.777 -6.835 -14.388 1.00 45.34 H new ATOM 0 HG22 VAL A 50 10.073 -6.423 -14.080 1.00 45.34 H new ATOM 0 HG23 VAL A 50 10.802 -6.068 -15.665 1.00 45.34 H new ATOM 766 N ASP A 51 11.043 -1.526 -13.597 1.00 61.25 N ATOM 767 CA ASP A 51 11.642 -0.203 -13.722 1.00 43.54 C ATOM 768 C ASP A 51 12.643 0.049 -12.599 1.00 44.02 C ATOM 769 O ASP A 51 12.452 -0.403 -11.470 1.00 22.01 O ATOM 770 CB ASP A 51 10.557 0.875 -13.706 1.00 44.43 C ATOM 771 CG ASP A 51 9.417 0.564 -14.656 1.00 24.21 C ATOM 772 OD1 ASP A 51 8.439 -0.078 -14.219 1.00 21.02 O ATOM 773 OD2 ASP A 51 9.503 0.962 -15.836 1.00 41.51 O ATOM 0 H ASP A 51 10.711 -1.752 -12.659 1.00 61.25 H new ATOM 0 HA ASP A 51 12.172 -0.160 -14.673 1.00 43.54 H new ATOM 0 HB2 ASP A 51 10.165 0.977 -12.694 1.00 44.43 H new ATOM 0 HB3 ASP A 51 10.998 1.835 -13.975 1.00 44.43 H new ATOM 778 N CYS A 52 13.712 0.772 -12.917 1.00 10.10 N ATOM 779 CA CYS A 52 14.745 1.083 -11.936 1.00 52.01 C ATOM 780 C CYS A 52 14.918 2.592 -11.788 1.00 72.11 C ATOM 781 O CYS A 52 14.073 3.369 -12.232 1.00 2.34 O ATOM 782 CB CYS A 52 16.074 0.444 -12.344 1.00 33.21 C ATOM 783 SG CYS A 52 16.263 -1.286 -11.805 1.00 3.25 S ATOM 0 H CYS A 52 13.885 1.154 -13.847 1.00 10.10 H new ATOM 0 HA CYS A 52 14.433 0.675 -10.975 1.00 52.01 H new ATOM 0 HB2 CYS A 52 16.168 0.488 -13.429 1.00 33.21 H new ATOM 0 HB3 CYS A 52 16.891 1.034 -11.929 1.00 33.21 H new ATOM 788 N GLN A 53 16.018 2.997 -11.162 1.00 11.20 N ATOM 789 CA GLN A 53 16.301 4.413 -10.955 1.00 62.53 C ATOM 790 C GLN A 53 16.511 5.126 -12.287 1.00 20.21 C ATOM 791 O GLN A 53 17.529 4.934 -12.953 1.00 74.54 O ATOM 792 CB GLN A 53 17.538 4.583 -10.071 1.00 71.04 C ATOM 793 CG GLN A 53 17.990 6.027 -9.929 1.00 52.44 C ATOM 794 CD GLN A 53 18.798 6.506 -11.120 1.00 31.24 C ATOM 795 OE1 GLN A 53 18.365 7.384 -11.866 1.00 10.42 O ATOM 796 NE2 GLN A 53 19.980 5.929 -11.303 1.00 72.14 N ATOM 0 H GLN A 53 16.727 2.366 -10.790 1.00 11.20 H new ATOM 0 HA GLN A 53 15.442 4.861 -10.456 1.00 62.53 H new ATOM 0 HB2 GLN A 53 17.326 4.178 -9.081 1.00 71.04 H new ATOM 0 HB3 GLN A 53 18.356 3.994 -10.487 1.00 71.04 H new ATOM 0 HG2 GLN A 53 17.116 6.667 -9.807 1.00 52.44 H new ATOM 0 HG3 GLN A 53 18.589 6.129 -9.024 1.00 52.44 H new ATOM 0 HE21 GLN A 53 20.299 5.205 -10.659 1.00 72.14 H new ATOM 0 HE22 GLN A 53 20.569 6.210 -12.087 1.00 72.14 H new ATOM 805 N THR A 54 15.541 5.951 -12.670 1.00 63.31 N ATOM 806 CA THR A 54 15.619 6.692 -13.923 1.00 31.33 C ATOM 807 C THR A 54 15.432 8.186 -13.690 1.00 13.53 C ATOM 808 O THR A 54 14.769 8.614 -12.744 1.00 74.34 O ATOM 809 CB THR A 54 14.561 6.204 -14.930 1.00 54.22 C ATOM 810 OG1 THR A 54 14.165 7.282 -15.786 1.00 2.44 O ATOM 811 CG2 THR A 54 13.342 5.649 -14.209 1.00 14.43 C ATOM 0 H THR A 54 14.693 6.123 -12.130 1.00 63.31 H new ATOM 0 HA THR A 54 16.612 6.513 -14.335 1.00 31.33 H new ATOM 0 HB THR A 54 15.003 5.408 -15.529 1.00 54.22 H new ATOM 0 HG1 THR A 54 13.493 6.963 -16.424 1.00 2.44 H new ATOM 0 HG21 THR A 54 12.609 5.311 -14.941 1.00 14.43 H new ATOM 0 HG22 THR A 54 13.641 4.810 -13.581 1.00 14.43 H new ATOM 0 HG23 THR A 54 12.901 6.428 -13.587 1.00 14.43 H new ATOM 819 N PRO A 55 16.028 9.003 -14.571 1.00 62.21 N ATOM 820 CA PRO A 55 15.940 10.463 -14.483 1.00 1.44 C ATOM 821 C PRO A 55 14.541 10.980 -14.802 1.00 45.20 C ATOM 822 O PRO A 55 13.933 10.582 -15.796 1.00 5.13 O ATOM 823 CB PRO A 55 16.941 10.944 -15.536 1.00 61.44 C ATOM 824 CG PRO A 55 17.025 9.825 -16.517 1.00 11.11 C ATOM 825 CD PRO A 55 16.834 8.563 -15.722 1.00 61.23 C ATOM 0 HA PRO A 55 16.154 10.824 -13.477 1.00 1.44 H new ATOM 0 HB2 PRO A 55 16.603 11.864 -16.013 1.00 61.44 H new ATOM 0 HB3 PRO A 55 17.914 11.154 -15.091 1.00 61.44 H new ATOM 0 HG2 PRO A 55 16.259 9.922 -17.286 1.00 11.11 H new ATOM 0 HG3 PRO A 55 17.989 9.824 -17.026 1.00 11.11 H new ATOM 0 HD2 PRO A 55 16.321 7.796 -16.302 1.00 61.23 H new ATOM 0 HD3 PRO A 55 17.787 8.139 -15.406 1.00 61.23 H new ATOM 833 N VAL A 56 14.036 11.870 -13.953 1.00 61.24 N ATOM 834 CA VAL A 56 12.709 12.443 -14.146 1.00 63.44 C ATOM 835 C VAL A 56 12.668 13.898 -13.694 1.00 33.22 C ATOM 836 O VAL A 56 13.597 14.664 -13.946 1.00 63.13 O ATOM 837 CB VAL A 56 11.637 11.647 -13.378 1.00 63.33 C ATOM 838 CG1 VAL A 56 11.753 11.901 -11.883 1.00 74.41 C ATOM 839 CG2 VAL A 56 10.247 12.003 -13.882 1.00 71.13 C ATOM 0 H VAL A 56 14.526 12.210 -13.125 1.00 61.24 H new ATOM 0 HA VAL A 56 12.494 12.391 -15.213 1.00 63.44 H new ATOM 0 HB VAL A 56 11.801 10.584 -13.555 1.00 63.33 H new ATOM 0 HG11 VAL A 56 10.988 11.331 -11.357 1.00 74.41 H new ATOM 0 HG12 VAL A 56 12.739 11.591 -11.537 1.00 74.41 H new ATOM 0 HG13 VAL A 56 11.615 12.964 -11.683 1.00 74.41 H new ATOM 0 HG21 VAL A 56 9.502 11.432 -13.329 1.00 71.13 H new ATOM 0 HG22 VAL A 56 10.069 13.068 -13.736 1.00 71.13 H new ATOM 0 HG23 VAL A 56 10.173 11.765 -14.943 1.00 71.13 H new TER 849 VAL A 56