USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 342 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 45 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 16 CYS SG : rot 180:sc=-0.00284 USER MOD Set 2.2: A 26 CYS SG : rot 180:sc= -1.14 USER MOD Set 3.1: A 12 SER OG : rot -133:sc= 0.936 USER MOD Set 3.2: A 40 CYS SG : rot -7:sc= 0.706 USER MOD Single : A 1 VAL N :NH3+ 166:sc= -0.252 (180deg=-0.546) USER MOD Single : A 5 ASN : amide:sc= -0.199 X(o=-0.2,f=-0.058) USER MOD Single : A 7 SER OG : rot 30:sc= 0.543 USER MOD Single : A 8 SER OG : rot 180:sc=-0.00142 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 17 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.075) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00103 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -28:sc= 0.298 USER MOD Single : A 35 SER OG : rot -36:sc= 0.844 USER MOD Single : A 37 HIS : no HD1:sc= -0.0917 X(o=-0.092,f=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 39 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.26) USER MOD Single : A 43 GLN : amide:sc= -0.838 K(o=-0.84,f=-0.2) USER MOD Single : A 46 THR OG1 : rot 51:sc= -0.203 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.296 X(o=-0.3,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.473 -8.355 8.030 1.00 0.00 N ATOM 2 CA VAL A 1 -10.221 -7.021 7.428 1.00 0.00 C ATOM 3 C VAL A 1 -11.097 -5.951 8.077 1.00 0.00 C ATOM 4 O VAL A 1 -12.324 -6.066 8.087 1.00 0.00 O ATOM 5 CB VAL A 1 -10.483 -7.032 5.909 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.212 -7.377 5.150 1.00 0.00 C ATOM 7 CG2 VAL A 1 -11.598 -8.008 5.564 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.054 -9.092 7.428 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.044 -8.396 8.976 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.498 -8.513 8.108 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.172 -6.786 7.606 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.800 -6.033 5.608 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -9.417 -7.380 4.079 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.444 -6.636 5.370 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.862 -8.363 5.455 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.768 -8.001 4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.314 -9.012 5.880 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -12.513 -7.712 6.077 1.00 0.00 H new ATOM 17 N PRO A 2 -10.477 -4.893 8.636 1.00 0.00 N ATOM 18 CA PRO A 2 -11.203 -3.801 9.295 1.00 0.00 C ATOM 19 C PRO A 2 -12.053 -2.994 8.313 1.00 0.00 C ATOM 20 O PRO A 2 -12.792 -3.564 7.508 1.00 0.00 O ATOM 21 CB PRO A 2 -10.088 -2.925 9.891 1.00 0.00 C ATOM 22 CG PRO A 2 -8.856 -3.767 9.852 1.00 0.00 C ATOM 23 CD PRO A 2 -9.022 -4.682 8.676 1.00 0.00 C ATOM 0 HA PRO A 2 -11.905 -4.175 10.040 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.957 -2.010 9.313 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.327 -2.626 10.912 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.964 -3.150 9.744 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.741 -4.334 10.776 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.653 -4.230 7.755 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.480 -5.618 8.811 1.00 0.00 H new ATOM 31 N CYS A 3 -11.947 -1.665 8.383 1.00 0.00 N ATOM 32 CA CYS A 3 -12.707 -0.784 7.500 1.00 0.00 C ATOM 33 C CYS A 3 -14.208 -0.993 7.678 1.00 0.00 C ATOM 34 O CYS A 3 -14.822 -1.787 6.963 1.00 0.00 O ATOM 35 CB CYS A 3 -12.318 -1.028 6.043 1.00 0.00 C ATOM 36 SG CYS A 3 -10.570 -1.480 5.810 1.00 0.00 S ATOM 0 H CYS A 3 -11.341 -1.177 9.043 1.00 0.00 H new ATOM 0 HA CYS A 3 -12.468 0.246 7.766 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -12.945 -1.822 5.638 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.530 -0.128 5.465 1.00 0.00 H new ATOM 41 N ASP A 4 -14.792 -0.274 8.633 1.00 0.00 N ATOM 42 CA ASP A 4 -16.222 -0.377 8.908 1.00 0.00 C ATOM 43 C ASP A 4 -16.624 -1.825 9.177 1.00 0.00 C ATOM 44 O ASP A 4 -15.792 -2.649 9.555 1.00 0.00 O ATOM 45 CB ASP A 4 -17.029 0.183 7.734 1.00 0.00 C ATOM 46 CG ASP A 4 -17.962 1.303 8.154 1.00 0.00 C ATOM 47 OD1 ASP A 4 -17.468 2.419 8.419 1.00 0.00 O ATOM 48 OD2 ASP A 4 -19.186 1.064 8.218 1.00 0.00 O ATOM 0 H ASP A 4 -14.296 0.387 9.230 1.00 0.00 H new ATOM 0 HA ASP A 4 -16.439 0.210 9.801 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.345 0.551 6.970 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.611 -0.620 7.281 1.00 0.00 H new ATOM 53 N ASN A 5 -17.904 -2.130 8.979 1.00 0.00 N ATOM 54 CA ASN A 5 -18.413 -3.478 9.202 1.00 0.00 C ATOM 55 C ASN A 5 -19.445 -3.852 8.142 1.00 0.00 C ATOM 56 O ASN A 5 -20.245 -4.767 8.337 1.00 0.00 O ATOM 57 CB ASN A 5 -19.034 -3.589 10.597 1.00 0.00 C ATOM 58 CG ASN A 5 -18.895 -2.308 11.397 1.00 0.00 C ATOM 59 OD1 ASN A 5 -18.071 -2.217 12.306 1.00 0.00 O ATOM 60 ND2 ASN A 5 -19.702 -1.308 11.060 1.00 0.00 N ATOM 0 H ASN A 5 -18.607 -1.461 8.665 1.00 0.00 H new ATOM 0 HA ASN A 5 -17.575 -4.172 9.129 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -20.090 -3.842 10.502 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -18.558 -4.406 11.139 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -19.653 -0.421 11.562 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -20.371 -1.427 10.299 1.00 0.00 H new ATOM 67 N VAL A 6 -19.421 -3.138 7.020 1.00 0.00 N ATOM 68 CA VAL A 6 -20.355 -3.393 5.931 1.00 0.00 C ATOM 69 C VAL A 6 -19.632 -3.491 4.591 1.00 0.00 C ATOM 70 O VAL A 6 -20.265 -3.512 3.534 1.00 0.00 O ATOM 71 CB VAL A 6 -21.428 -2.291 5.842 1.00 0.00 C ATOM 72 CG1 VAL A 6 -22.354 -2.347 7.048 1.00 0.00 C ATOM 73 CG2 VAL A 6 -20.778 -0.921 5.722 1.00 0.00 C ATOM 0 H VAL A 6 -18.764 -2.378 6.842 1.00 0.00 H new ATOM 0 HA VAL A 6 -20.838 -4.346 6.149 1.00 0.00 H new ATOM 0 HB VAL A 6 -22.026 -2.463 4.947 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -23.105 -1.561 6.967 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -22.848 -3.318 7.083 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -21.774 -2.202 7.959 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -21.551 -0.155 5.660 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -20.154 -0.737 6.596 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -20.162 -0.888 4.823 1.00 0.00 H new ATOM 83 N SER A 7 -18.305 -3.549 4.639 1.00 0.00 N ATOM 84 CA SER A 7 -17.500 -3.643 3.425 1.00 0.00 C ATOM 85 C SER A 7 -16.135 -4.256 3.718 1.00 0.00 C ATOM 86 O SER A 7 -15.608 -4.125 4.824 1.00 0.00 O ATOM 87 CB SER A 7 -17.325 -2.260 2.794 1.00 0.00 C ATOM 88 OG SER A 7 -18.407 -1.953 1.933 1.00 0.00 O ATOM 0 H SER A 7 -17.764 -3.533 5.504 1.00 0.00 H new ATOM 0 HA SER A 7 -18.025 -4.292 2.724 1.00 0.00 H new ATOM 0 HB2 SER A 7 -17.254 -1.506 3.577 1.00 0.00 H new ATOM 0 HB3 SER A 7 -16.390 -2.228 2.234 1.00 0.00 H new ATOM 0 HG SER A 7 -19.218 -2.400 2.254 1.00 0.00 H new ATOM 94 N SER A 8 -15.568 -4.928 2.720 1.00 0.00 N ATOM 95 CA SER A 8 -14.262 -5.563 2.867 1.00 0.00 C ATOM 96 C SER A 8 -13.666 -5.906 1.506 1.00 0.00 C ATOM 97 O SER A 8 -14.348 -6.454 0.639 1.00 0.00 O ATOM 98 CB SER A 8 -14.381 -6.830 3.717 1.00 0.00 C ATOM 99 OG SER A 8 -15.720 -7.293 3.758 1.00 0.00 O ATOM 0 H SER A 8 -15.993 -5.047 1.800 1.00 0.00 H new ATOM 0 HA SER A 8 -13.598 -4.858 3.367 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.736 -7.608 3.308 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.032 -6.627 4.729 1.00 0.00 H new ATOM 0 HG SER A 8 -15.769 -8.104 4.306 1.00 0.00 H new ATOM 105 N CYS A 9 -12.391 -5.579 1.326 1.00 0.00 N ATOM 106 CA CYS A 9 -11.699 -5.852 0.073 1.00 0.00 C ATOM 107 C CYS A 9 -10.855 -7.123 0.182 1.00 0.00 C ATOM 108 O CYS A 9 -10.118 -7.303 1.151 1.00 0.00 O ATOM 109 CB CYS A 9 -10.811 -4.666 -0.309 1.00 0.00 C ATOM 110 SG CYS A 9 -11.712 -3.097 -0.529 1.00 0.00 S ATOM 0 H CYS A 9 -11.815 -5.124 2.034 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.448 -6.002 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.053 -4.531 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.286 -4.903 -1.234 1.00 0.00 H new ATOM 115 N PRO A 10 -10.962 -8.029 -0.809 1.00 0.00 N ATOM 116 CA PRO A 10 -10.218 -9.289 -0.815 1.00 0.00 C ATOM 117 C PRO A 10 -8.835 -9.163 -1.452 1.00 0.00 C ATOM 118 O PRO A 10 -8.630 -8.355 -2.358 1.00 0.00 O ATOM 119 CB PRO A 10 -11.113 -10.185 -1.661 1.00 0.00 C ATOM 120 CG PRO A 10 -11.726 -9.261 -2.662 1.00 0.00 C ATOM 121 CD PRO A 10 -11.828 -7.908 -1.998 1.00 0.00 C ATOM 0 HA PRO A 10 -10.020 -9.658 0.191 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.539 -10.974 -2.148 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.874 -10.674 -1.053 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.114 -9.205 -3.563 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.710 -9.618 -2.967 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.488 -7.112 -2.660 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.856 -7.675 -1.721 1.00 0.00 H new ATOM 129 N SER A 11 -7.896 -9.981 -0.973 1.00 0.00 N ATOM 130 CA SER A 11 -6.528 -9.983 -1.490 1.00 0.00 C ATOM 131 C SER A 11 -5.958 -8.571 -1.574 1.00 0.00 C ATOM 132 O SER A 11 -6.306 -7.703 -0.774 1.00 0.00 O ATOM 133 CB SER A 11 -6.483 -10.638 -2.871 1.00 0.00 C ATOM 134 OG SER A 11 -6.143 -12.010 -2.778 1.00 0.00 O ATOM 0 H SER A 11 -8.060 -10.654 -0.224 1.00 0.00 H new ATOM 0 HA SER A 11 -5.916 -10.557 -0.794 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.453 -10.533 -3.357 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.755 -10.122 -3.497 1.00 0.00 H new ATOM 0 HG SER A 11 -6.123 -12.404 -3.675 1.00 0.00 H new ATOM 140 N SER A 12 -5.080 -8.353 -2.552 1.00 0.00 N ATOM 141 CA SER A 12 -4.458 -7.052 -2.753 1.00 0.00 C ATOM 142 C SER A 12 -5.505 -5.997 -3.089 1.00 0.00 C ATOM 143 O SER A 12 -5.761 -5.711 -4.259 1.00 0.00 O ATOM 144 CB SER A 12 -3.416 -7.131 -3.870 1.00 0.00 C ATOM 145 OG SER A 12 -2.701 -8.353 -3.815 1.00 0.00 O ATOM 0 H SER A 12 -4.785 -9.066 -3.219 1.00 0.00 H new ATOM 0 HA SER A 12 -3.964 -6.763 -1.825 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.908 -7.037 -4.838 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.721 -6.295 -3.783 1.00 0.00 H new ATOM 0 HG SER A 12 -1.741 -8.174 -3.896 1.00 0.00 H new ATOM 151 N ASP A 13 -6.104 -5.424 -2.051 1.00 0.00 N ATOM 152 CA ASP A 13 -7.125 -4.398 -2.214 1.00 0.00 C ATOM 153 C ASP A 13 -7.393 -3.702 -0.882 1.00 0.00 C ATOM 154 O ASP A 13 -7.885 -4.321 0.061 1.00 0.00 O ATOM 155 CB ASP A 13 -8.419 -5.014 -2.752 1.00 0.00 C ATOM 156 CG ASP A 13 -8.527 -4.920 -4.262 1.00 0.00 C ATOM 157 OD1 ASP A 13 -7.834 -4.069 -4.858 1.00 0.00 O ATOM 158 OD2 ASP A 13 -9.308 -5.699 -4.850 1.00 0.00 O ATOM 0 H ASP A 13 -5.897 -5.656 -1.080 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.763 -3.661 -2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.471 -6.061 -2.452 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.273 -4.510 -2.298 1.00 0.00 H new ATOM 163 N THR A 14 -7.061 -2.417 -0.807 1.00 0.00 N ATOM 164 CA THR A 14 -7.266 -1.650 0.416 1.00 0.00 C ATOM 165 C THR A 14 -8.621 -0.949 0.405 1.00 0.00 C ATOM 166 O THR A 14 -9.230 -0.770 -0.650 1.00 0.00 O ATOM 167 CB THR A 14 -6.151 -0.606 0.628 1.00 0.00 C ATOM 168 OG1 THR A 14 -6.411 0.157 1.812 1.00 0.00 O ATOM 169 CG2 THR A 14 -6.044 0.326 -0.567 1.00 0.00 C ATOM 0 H THR A 14 -6.650 -1.887 -1.576 1.00 0.00 H new ATOM 0 HA THR A 14 -7.237 -2.361 1.241 1.00 0.00 H new ATOM 0 HB THR A 14 -5.206 -1.138 0.738 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.697 0.816 1.940 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.250 1.052 -0.392 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.815 -0.254 -1.461 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.990 0.849 -0.707 1.00 0.00 H new ATOM 177 N CYS A 15 -9.091 -0.567 1.588 1.00 0.00 N ATOM 178 CA CYS A 15 -10.381 0.102 1.725 1.00 0.00 C ATOM 179 C CYS A 15 -10.258 1.606 1.508 1.00 0.00 C ATOM 180 O CYS A 15 -9.905 2.352 2.422 1.00 0.00 O ATOM 181 CB CYS A 15 -10.974 -0.190 3.104 1.00 0.00 C ATOM 182 SG CYS A 15 -10.423 -1.774 3.813 1.00 0.00 S ATOM 0 H CYS A 15 -8.596 -0.710 2.469 1.00 0.00 H new ATOM 0 HA CYS A 15 -11.048 -0.288 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.704 0.617 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -12.061 -0.193 3.029 1.00 0.00 H new ATOM 187 N CYS A 16 -10.562 2.043 0.289 1.00 0.00 N ATOM 188 CA CYS A 16 -10.500 3.456 -0.059 1.00 0.00 C ATOM 189 C CYS A 16 -11.888 4.083 0.024 1.00 0.00 C ATOM 190 O CYS A 16 -12.720 3.896 -0.866 1.00 0.00 O ATOM 191 CB CYS A 16 -9.925 3.635 -1.465 1.00 0.00 C ATOM 192 SG CYS A 16 -10.238 5.260 -2.193 1.00 0.00 S ATOM 0 H CYS A 16 -10.855 1.435 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.845 3.958 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.849 3.467 -1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.346 2.870 -2.117 1.00 0.00 H new ATOM 0 HG CYS A 16 -9.711 5.313 -3.380 1.00 0.00 H new ATOM 198 N GLN A 17 -12.134 4.819 1.102 1.00 0.00 N ATOM 199 CA GLN A 17 -13.423 5.466 1.311 1.00 0.00 C ATOM 200 C GLN A 17 -13.481 6.814 0.600 1.00 0.00 C ATOM 201 O GLN A 17 -12.519 7.583 0.623 1.00 0.00 O ATOM 202 CB GLN A 17 -13.681 5.646 2.807 1.00 0.00 C ATOM 203 CG GLN A 17 -15.086 6.123 3.131 1.00 0.00 C ATOM 204 CD GLN A 17 -15.100 7.249 4.147 1.00 0.00 C ATOM 205 OE1 GLN A 17 -14.411 7.191 5.164 1.00 0.00 O ATOM 206 NE2 GLN A 17 -15.888 8.282 3.874 1.00 0.00 N ATOM 0 H GLN A 17 -11.456 4.982 1.846 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.199 4.828 0.889 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.503 4.698 3.314 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -12.963 6.361 3.207 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.572 6.459 2.215 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.671 5.286 3.513 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.443 8.288 3.018 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -15.939 9.070 4.520 1.00 0.00 H new ATOM 215 N LEU A 18 -14.618 7.094 -0.033 1.00 0.00 N ATOM 216 CA LEU A 18 -14.805 8.348 -0.754 1.00 0.00 C ATOM 217 C LEU A 18 -15.446 9.403 0.147 1.00 0.00 C ATOM 218 O LEU A 18 -15.325 9.342 1.370 1.00 0.00 O ATOM 219 CB LEU A 18 -15.673 8.123 -1.997 1.00 0.00 C ATOM 220 CG LEU A 18 -15.624 6.709 -2.578 1.00 0.00 C ATOM 221 CD1 LEU A 18 -16.846 6.447 -3.444 1.00 0.00 C ATOM 222 CD2 LEU A 18 -14.346 6.508 -3.379 1.00 0.00 C ATOM 0 H LEU A 18 -15.423 6.468 -0.060 1.00 0.00 H new ATOM 0 HA LEU A 18 -13.825 8.709 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -16.707 8.360 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -15.363 8.827 -2.769 1.00 0.00 H new ATOM 0 HG LEU A 18 -15.629 5.995 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -16.795 5.436 -3.849 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -17.748 6.551 -2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -16.872 7.166 -4.263 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -14.327 5.497 -3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -14.312 7.228 -4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.483 6.655 -2.730 1.00 0.00 H new ATOM 234 N THR A 19 -16.124 10.369 -0.467 1.00 0.00 N ATOM 235 CA THR A 19 -16.781 11.436 0.278 1.00 0.00 C ATOM 236 C THR A 19 -18.295 11.246 0.293 1.00 0.00 C ATOM 237 O THR A 19 -19.008 11.932 1.025 1.00 0.00 O ATOM 238 CB THR A 19 -16.455 12.818 -0.319 1.00 0.00 C ATOM 239 OG1 THR A 19 -15.634 12.667 -1.482 1.00 0.00 O ATOM 240 CG2 THR A 19 -15.743 13.696 0.700 1.00 0.00 C ATOM 0 H THR A 19 -16.232 10.434 -1.479 1.00 0.00 H new ATOM 0 HA THR A 19 -16.402 11.389 1.299 1.00 0.00 H new ATOM 0 HB THR A 19 -17.393 13.299 -0.596 1.00 0.00 H new ATOM 0 HG1 THR A 19 -15.432 13.550 -1.857 1.00 0.00 H new ATOM 0 HG21 THR A 19 -15.524 14.666 0.254 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.383 13.833 1.572 1.00 0.00 H new ATOM 0 HG23 THR A 19 -14.812 13.218 1.005 1.00 0.00 H new ATOM 248 N SER A 20 -18.778 10.313 -0.523 1.00 0.00 N ATOM 249 CA SER A 20 -20.208 10.034 -0.607 1.00 0.00 C ATOM 250 C SER A 20 -20.618 8.963 0.399 1.00 0.00 C ATOM 251 O SER A 20 -21.706 8.394 0.305 1.00 0.00 O ATOM 252 CB SER A 20 -20.578 9.586 -2.021 1.00 0.00 C ATOM 253 OG SER A 20 -20.962 10.690 -2.823 1.00 0.00 O ATOM 0 H SER A 20 -18.200 9.738 -1.135 1.00 0.00 H new ATOM 0 HA SER A 20 -20.744 10.953 -0.369 1.00 0.00 H new ATOM 0 HB2 SER A 20 -19.729 9.078 -2.479 1.00 0.00 H new ATOM 0 HB3 SER A 20 -21.394 8.865 -1.975 1.00 0.00 H new ATOM 0 HG SER A 20 -21.192 10.377 -3.723 1.00 0.00 H new ATOM 259 N GLY A 21 -19.742 8.695 1.362 1.00 0.00 N ATOM 260 CA GLY A 21 -20.033 7.693 2.370 1.00 0.00 C ATOM 261 C GLY A 21 -20.028 6.285 1.806 1.00 0.00 C ATOM 262 O GLY A 21 -20.784 5.426 2.260 1.00 0.00 O ATOM 0 H GLY A 21 -18.836 9.154 1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -19.297 7.763 3.171 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -21.007 7.900 2.813 1.00 0.00 H new ATOM 266 N GLU A 22 -19.175 6.051 0.815 1.00 0.00 N ATOM 267 CA GLU A 22 -19.072 4.737 0.190 1.00 0.00 C ATOM 268 C GLU A 22 -17.766 4.054 0.579 1.00 0.00 C ATOM 269 O GLU A 22 -16.978 4.598 1.352 1.00 0.00 O ATOM 270 CB GLU A 22 -19.161 4.865 -1.332 1.00 0.00 C ATOM 271 CG GLU A 22 -20.233 5.836 -1.800 1.00 0.00 C ATOM 272 CD GLU A 22 -21.281 5.174 -2.675 1.00 0.00 C ATOM 273 OE1 GLU A 22 -20.980 4.114 -3.264 1.00 0.00 O ATOM 274 OE2 GLU A 22 -22.402 5.716 -2.773 1.00 0.00 O ATOM 0 H GLU A 22 -18.545 6.753 0.427 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.902 4.126 0.545 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.195 5.190 -1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.361 3.883 -1.760 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -20.719 6.281 -0.931 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -19.764 6.649 -2.354 1.00 0.00 H new ATOM 281 N TRP A 23 -17.542 2.859 0.042 1.00 0.00 N ATOM 282 CA TRP A 23 -16.329 2.107 0.337 1.00 0.00 C ATOM 283 C TRP A 23 -15.814 1.393 -0.906 1.00 0.00 C ATOM 284 O TRP A 23 -16.363 0.372 -1.320 1.00 0.00 O ATOM 285 CB TRP A 23 -16.590 1.093 1.454 1.00 0.00 C ATOM 286 CG TRP A 23 -16.615 1.709 2.820 1.00 0.00 C ATOM 287 CD1 TRP A 23 -17.719 2.038 3.552 1.00 0.00 C ATOM 288 CD2 TRP A 23 -15.482 2.071 3.617 1.00 0.00 C ATOM 289 NE1 TRP A 23 -17.344 2.582 4.755 1.00 0.00 N ATOM 290 CE2 TRP A 23 -15.975 2.614 4.820 1.00 0.00 C ATOM 291 CE3 TRP A 23 -14.099 1.990 3.433 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -15.133 3.071 5.831 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -13.264 2.444 4.437 1.00 0.00 C ATOM 294 CH2 TRP A 23 -13.784 2.978 5.622 1.00 0.00 C ATOM 0 H TRP A 23 -18.184 2.392 -0.599 1.00 0.00 H new ATOM 0 HA TRP A 23 -15.567 2.812 0.668 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -17.543 0.597 1.269 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.819 0.323 1.424 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.740 1.891 3.231 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -17.980 2.909 5.482 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -13.689 1.580 2.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -15.530 3.484 6.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.194 2.386 4.305 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.106 3.324 6.388 1.00 0.00 H new ATOM 305 N GLY A 24 -14.755 1.936 -1.498 1.00 0.00 N ATOM 306 CA GLY A 24 -14.181 1.337 -2.688 1.00 0.00 C ATOM 307 C GLY A 24 -12.950 0.508 -2.380 1.00 0.00 C ATOM 308 O GLY A 24 -12.437 0.542 -1.262 1.00 0.00 O ATOM 0 H GLY A 24 -14.284 2.781 -1.174 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.928 0.708 -3.171 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.919 2.122 -3.397 1.00 0.00 H new ATOM 312 N CYS A 25 -12.476 -0.237 -3.372 1.00 0.00 N ATOM 313 CA CYS A 25 -11.297 -1.077 -3.198 1.00 0.00 C ATOM 314 C CYS A 25 -10.152 -0.603 -4.086 1.00 0.00 C ATOM 315 O CYS A 25 -10.200 -0.747 -5.308 1.00 0.00 O ATOM 316 CB CYS A 25 -11.628 -2.537 -3.514 1.00 0.00 C ATOM 317 SG CYS A 25 -12.704 -3.344 -2.283 1.00 0.00 S ATOM 0 H CYS A 25 -12.889 -0.277 -4.304 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.983 -1.000 -2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -12.112 -2.585 -4.490 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -10.698 -3.100 -3.591 1.00 0.00 H new ATOM 322 N CYS A 26 -9.120 -0.045 -3.462 1.00 0.00 N ATOM 323 CA CYS A 26 -7.955 0.442 -4.193 1.00 0.00 C ATOM 324 C CYS A 26 -6.974 -0.704 -4.441 1.00 0.00 C ATOM 325 O CYS A 26 -7.081 -1.756 -3.813 1.00 0.00 O ATOM 326 CB CYS A 26 -7.275 1.568 -3.410 1.00 0.00 C ATOM 327 SG CYS A 26 -7.474 3.207 -4.148 1.00 0.00 S ATOM 0 H CYS A 26 -9.066 0.081 -2.451 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.280 0.836 -5.156 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -7.678 1.586 -2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.211 1.346 -3.326 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.867 4.091 -3.413 1.00 0.00 H new ATOM 333 N PRO A 27 -6.007 -0.524 -5.364 1.00 0.00 N ATOM 334 CA PRO A 27 -5.018 -1.557 -5.688 1.00 0.00 C ATOM 335 C PRO A 27 -4.410 -2.203 -4.443 1.00 0.00 C ATOM 336 O PRO A 27 -4.842 -3.276 -4.024 1.00 0.00 O ATOM 337 CB PRO A 27 -3.947 -0.807 -6.501 1.00 0.00 C ATOM 338 CG PRO A 27 -4.315 0.641 -6.422 1.00 0.00 C ATOM 339 CD PRO A 27 -5.794 0.683 -6.169 1.00 0.00 C ATOM 0 HA PRO A 27 -5.469 -2.385 -6.234 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.952 -0.981 -6.091 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.930 -1.150 -7.535 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.769 1.139 -5.621 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.063 1.158 -7.348 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.090 1.586 -5.635 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -6.366 0.660 -7.096 1.00 0.00 H new ATOM 347 N ILE A 28 -3.410 -1.547 -3.855 1.00 0.00 N ATOM 348 CA ILE A 28 -2.750 -2.068 -2.660 1.00 0.00 C ATOM 349 C ILE A 28 -1.632 -1.124 -2.202 1.00 0.00 C ATOM 350 O ILE A 28 -0.864 -0.615 -3.021 1.00 0.00 O ATOM 351 CB ILE A 28 -2.186 -3.497 -2.913 1.00 0.00 C ATOM 352 CG1 ILE A 28 -2.312 -4.381 -1.662 1.00 0.00 C ATOM 353 CG2 ILE A 28 -0.737 -3.445 -3.379 1.00 0.00 C ATOM 354 CD1 ILE A 28 -3.630 -4.242 -0.928 1.00 0.00 C ATOM 0 H ILE A 28 -3.040 -0.656 -4.186 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.495 -2.131 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.786 -3.943 -3.706 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.180 -5.423 -1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.501 -4.137 -0.976 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.372 -4.458 -3.547 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.674 -2.878 -4.308 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -0.127 -2.962 -2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.634 -4.900 -0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.758 -3.210 -0.602 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.448 -4.516 -1.594 1.00 0.00 H new ATOM 366 N PRO A 29 -1.534 -0.860 -0.884 1.00 0.00 N ATOM 367 CA PRO A 29 -0.526 0.025 -0.324 1.00 0.00 C ATOM 368 C PRO A 29 0.694 -0.741 0.170 1.00 0.00 C ATOM 369 O PRO A 29 0.799 -1.060 1.355 1.00 0.00 O ATOM 370 CB PRO A 29 -1.276 0.655 0.846 1.00 0.00 C ATOM 371 CG PRO A 29 -2.230 -0.405 1.312 1.00 0.00 C ATOM 372 CD PRO A 29 -2.402 -1.393 0.176 1.00 0.00 C ATOM 0 HA PRO A 29 -0.133 0.740 -1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -0.591 0.947 1.642 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -1.807 1.555 0.536 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -1.844 -0.905 2.200 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -3.189 0.035 1.586 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -2.102 -2.399 0.471 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -3.441 -1.452 -0.149 1.00 0.00 H new ATOM 380 N GLU A 30 1.608 -1.047 -0.746 1.00 0.00 N ATOM 381 CA GLU A 30 2.811 -1.792 -0.401 1.00 0.00 C ATOM 382 C GLU A 30 2.436 -3.116 0.257 1.00 0.00 C ATOM 383 O GLU A 30 2.416 -3.230 1.483 1.00 0.00 O ATOM 384 CB GLU A 30 3.704 -0.972 0.533 1.00 0.00 C ATOM 385 CG GLU A 30 5.146 -0.871 0.064 1.00 0.00 C ATOM 386 CD GLU A 30 6.013 -0.073 1.017 1.00 0.00 C ATOM 387 OE1 GLU A 30 5.951 1.174 0.972 1.00 0.00 O ATOM 388 OE2 GLU A 30 6.754 -0.693 1.808 1.00 0.00 O ATOM 0 H GLU A 30 1.537 -0.790 -1.731 1.00 0.00 H new ATOM 0 HA GLU A 30 3.366 -1.996 -1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.291 0.032 0.628 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.685 -1.420 1.526 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.560 -1.873 -0.045 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.172 -0.406 -0.921 1.00 0.00 H new ATOM 395 N ALA A 31 2.125 -4.109 -0.569 1.00 0.00 N ATOM 396 CA ALA A 31 1.733 -5.422 -0.073 1.00 0.00 C ATOM 397 C ALA A 31 2.955 -6.281 0.234 1.00 0.00 C ATOM 398 O ALA A 31 4.091 -5.811 0.155 1.00 0.00 O ATOM 399 CB ALA A 31 0.838 -6.119 -1.086 1.00 0.00 C ATOM 0 H ALA A 31 2.137 -4.029 -1.586 1.00 0.00 H new ATOM 0 HA ALA A 31 1.178 -5.283 0.855 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.551 -7.099 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.057 -5.519 -1.254 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.377 -6.239 -2.026 1.00 0.00 H new ATOM 405 N VAL A 32 2.714 -7.539 0.586 1.00 0.00 N ATOM 406 CA VAL A 32 3.797 -8.462 0.907 1.00 0.00 C ATOM 407 C VAL A 32 4.361 -9.106 -0.354 1.00 0.00 C ATOM 408 O VAL A 32 3.619 -9.451 -1.273 1.00 0.00 O ATOM 409 CB VAL A 32 3.332 -9.572 1.870 1.00 0.00 C ATOM 410 CG1 VAL A 32 4.495 -10.067 2.715 1.00 0.00 C ATOM 411 CG2 VAL A 32 2.195 -9.079 2.753 1.00 0.00 C ATOM 0 H VAL A 32 1.780 -7.943 0.656 1.00 0.00 H new ATOM 0 HA VAL A 32 4.574 -7.874 1.394 1.00 0.00 H new ATOM 0 HB VAL A 32 2.961 -10.407 1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.148 -10.850 3.389 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.273 -10.466 2.065 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.899 -9.240 3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.883 -9.879 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.534 -8.225 3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.353 -8.780 2.129 1.00 0.00 H new ATOM 421 N CYS A 33 5.680 -9.263 -0.389 1.00 0.00 N ATOM 422 CA CYS A 33 6.350 -9.865 -1.536 1.00 0.00 C ATOM 423 C CYS A 33 7.650 -10.540 -1.110 1.00 0.00 C ATOM 424 O CYS A 33 8.383 -10.021 -0.268 1.00 0.00 O ATOM 425 CB CYS A 33 6.637 -8.801 -2.598 1.00 0.00 C ATOM 426 SG CYS A 33 5.821 -9.101 -4.183 1.00 0.00 S ATOM 0 H CYS A 33 6.307 -8.981 0.365 1.00 0.00 H new ATOM 0 HA CYS A 33 5.690 -10.622 -1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 33 6.322 -7.829 -2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.713 -8.746 -2.760 1.00 0.00 H new ATOM 0 HG CYS A 33 5.645 -10.379 -4.345 1.00 0.00 H new ATOM 432 N CYS A 34 7.930 -11.703 -1.692 1.00 0.00 N ATOM 433 CA CYS A 34 9.142 -12.448 -1.366 1.00 0.00 C ATOM 434 C CYS A 34 10.012 -12.654 -2.604 1.00 0.00 C ATOM 435 O CYS A 34 9.939 -13.694 -3.258 1.00 0.00 O ATOM 436 CB CYS A 34 8.781 -13.801 -0.750 1.00 0.00 C ATOM 437 SG CYS A 34 7.040 -13.945 -0.234 1.00 0.00 S ATOM 0 H CYS A 34 7.335 -12.149 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 34 9.711 -11.865 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.000 -14.587 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.420 -13.976 0.115 1.00 0.00 H new ATOM 442 N SER A 35 10.839 -11.656 -2.911 1.00 0.00 N ATOM 443 CA SER A 35 11.736 -11.718 -4.064 1.00 0.00 C ATOM 444 C SER A 35 10.996 -12.162 -5.324 1.00 0.00 C ATOM 445 O SER A 35 11.574 -12.805 -6.200 1.00 0.00 O ATOM 446 CB SER A 35 12.900 -12.669 -3.779 1.00 0.00 C ATOM 447 OG SER A 35 12.532 -14.016 -4.017 1.00 0.00 O ATOM 0 H SER A 35 10.906 -10.791 -2.375 1.00 0.00 H new ATOM 0 HA SER A 35 12.125 -10.715 -4.237 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.751 -12.405 -4.408 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.221 -12.555 -2.744 1.00 0.00 H new ATOM 0 HG SER A 35 11.598 -14.151 -3.753 1.00 0.00 H new ATOM 453 N ASP A 36 9.716 -11.814 -5.410 1.00 0.00 N ATOM 454 CA ASP A 36 8.904 -12.180 -6.565 1.00 0.00 C ATOM 455 C ASP A 36 8.532 -10.949 -7.384 1.00 0.00 C ATOM 456 O ASP A 36 8.381 -11.031 -8.603 1.00 0.00 O ATOM 457 CB ASP A 36 7.637 -12.909 -6.115 1.00 0.00 C ATOM 458 CG ASP A 36 7.139 -13.896 -7.152 1.00 0.00 C ATOM 459 OD1 ASP A 36 6.946 -13.487 -8.316 1.00 0.00 O ATOM 460 OD2 ASP A 36 6.942 -15.078 -6.801 1.00 0.00 O ATOM 0 H ASP A 36 9.220 -11.281 -4.696 1.00 0.00 H new ATOM 0 HA ASP A 36 9.495 -12.846 -7.194 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.836 -13.436 -5.182 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.855 -12.179 -5.908 1.00 0.00 H new ATOM 465 N HIS A 37 8.389 -9.813 -6.704 1.00 0.00 N ATOM 466 CA HIS A 37 8.036 -8.554 -7.357 1.00 0.00 C ATOM 467 C HIS A 37 6.647 -8.631 -7.988 1.00 0.00 C ATOM 468 O HIS A 37 5.671 -8.146 -7.415 1.00 0.00 O ATOM 469 CB HIS A 37 9.077 -8.187 -8.419 1.00 0.00 C ATOM 470 CG HIS A 37 10.061 -7.151 -7.966 1.00 0.00 C ATOM 471 ND1 HIS A 37 10.607 -6.209 -8.813 1.00 0.00 N ATOM 472 CD2 HIS A 37 10.598 -6.910 -6.746 1.00 0.00 C ATOM 473 CE1 HIS A 37 11.437 -5.437 -8.135 1.00 0.00 C ATOM 474 NE2 HIS A 37 11.449 -5.841 -6.878 1.00 0.00 N ATOM 0 H HIS A 37 8.513 -9.739 -5.694 1.00 0.00 H new ATOM 0 HA HIS A 37 8.022 -7.776 -6.594 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.619 -9.087 -8.710 1.00 0.00 H new ATOM 0 HB3 HIS A 37 8.563 -7.823 -9.308 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.394 -7.458 -5.838 1.00 0.00 H new ATOM 0 HE1 HIS A 37 12.009 -4.615 -8.540 1.00 0.00 H new ATOM 0 HE2 HIS A 37 12.001 -5.426 -6.127 1.00 0.00 H new ATOM 483 N GLN A 38 6.567 -9.239 -9.169 1.00 0.00 N ATOM 484 CA GLN A 38 5.298 -9.378 -9.877 1.00 0.00 C ATOM 485 C GLN A 38 4.245 -10.038 -8.993 1.00 0.00 C ATOM 486 O GLN A 38 3.237 -9.420 -8.646 1.00 0.00 O ATOM 487 CB GLN A 38 5.493 -10.197 -11.156 1.00 0.00 C ATOM 488 CG GLN A 38 6.640 -9.707 -12.024 1.00 0.00 C ATOM 489 CD GLN A 38 6.889 -10.606 -13.220 1.00 0.00 C ATOM 490 OE1 GLN A 38 5.965 -10.946 -13.959 1.00 0.00 O ATOM 491 NE2 GLN A 38 8.144 -10.994 -13.417 1.00 0.00 N ATOM 0 H GLN A 38 7.367 -9.643 -9.656 1.00 0.00 H new ATOM 0 HA GLN A 38 4.948 -8.380 -10.139 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.671 -11.238 -10.887 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.572 -10.171 -11.738 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.422 -8.697 -12.372 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.547 -9.648 -11.423 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.879 -10.688 -12.779 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.373 -11.598 -14.206 1.00 0.00 H new ATOM 500 N HIS A 39 4.484 -11.295 -8.632 1.00 0.00 N ATOM 501 CA HIS A 39 3.556 -12.039 -7.787 1.00 0.00 C ATOM 502 C HIS A 39 3.687 -11.612 -6.329 1.00 0.00 C ATOM 503 O HIS A 39 4.791 -11.547 -5.788 1.00 0.00 O ATOM 504 CB HIS A 39 3.811 -13.541 -7.914 1.00 0.00 C ATOM 505 CG HIS A 39 2.847 -14.237 -8.825 1.00 0.00 C ATOM 506 ND1 HIS A 39 2.190 -13.598 -9.856 1.00 0.00 N ATOM 507 CD2 HIS A 39 2.428 -15.525 -8.856 1.00 0.00 C ATOM 508 CE1 HIS A 39 1.411 -14.462 -10.482 1.00 0.00 C ATOM 509 NE2 HIS A 39 1.537 -15.638 -9.895 1.00 0.00 N ATOM 0 H HIS A 39 5.313 -11.820 -8.912 1.00 0.00 H new ATOM 0 HA HIS A 39 2.542 -11.819 -8.122 1.00 0.00 H new ATOM 0 HB2 HIS A 39 4.825 -13.699 -8.282 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.756 -13.995 -6.925 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.737 -16.316 -8.188 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.779 -14.244 -11.330 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.051 -16.492 -10.169 1.00 0.00 H new ATOM 518 N CYS A 40 2.553 -11.322 -5.697 1.00 0.00 N ATOM 519 CA CYS A 40 2.540 -10.902 -4.301 1.00 0.00 C ATOM 520 C CYS A 40 1.767 -11.896 -3.440 1.00 0.00 C ATOM 521 O CYS A 40 0.863 -12.580 -3.924 1.00 0.00 O ATOM 522 CB CYS A 40 1.925 -9.507 -4.174 1.00 0.00 C ATOM 523 SG CYS A 40 0.141 -9.507 -3.876 1.00 0.00 S ATOM 0 H CYS A 40 1.631 -11.371 -6.131 1.00 0.00 H new ATOM 0 HA CYS A 40 3.570 -10.870 -3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.418 -8.978 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.129 -8.948 -5.087 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.314 -10.721 -3.968 1.00 0.00 H new ATOM 529 N CYS A 41 2.128 -11.972 -2.162 1.00 0.00 N ATOM 530 CA CYS A 41 1.469 -12.883 -1.232 1.00 0.00 C ATOM 531 C CYS A 41 0.523 -12.123 -0.301 1.00 0.00 C ATOM 532 O CYS A 41 0.935 -11.185 0.381 1.00 0.00 O ATOM 533 CB CYS A 41 2.510 -13.643 -0.408 1.00 0.00 C ATOM 534 SG CYS A 41 2.296 -15.454 -0.423 1.00 0.00 S ATOM 0 H CYS A 41 2.874 -11.413 -1.747 1.00 0.00 H new ATOM 0 HA CYS A 41 0.883 -13.595 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.503 -13.402 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.468 -13.292 0.623 1.00 0.00 H new ATOM 539 N PRO A 42 -0.764 -12.519 -0.259 1.00 0.00 N ATOM 540 CA PRO A 42 -1.766 -11.871 0.592 1.00 0.00 C ATOM 541 C PRO A 42 -1.547 -12.169 2.071 1.00 0.00 C ATOM 542 O PRO A 42 -0.523 -12.735 2.455 1.00 0.00 O ATOM 543 CB PRO A 42 -3.100 -12.473 0.122 1.00 0.00 C ATOM 544 CG PRO A 42 -2.789 -13.222 -1.134 1.00 0.00 C ATOM 545 CD PRO A 42 -1.347 -13.622 -1.033 1.00 0.00 C ATOM 0 HA PRO A 42 -1.723 -10.785 0.504 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.518 -13.136 0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.838 -11.692 -0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -3.430 -14.098 -1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.960 -12.599 -2.012 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.226 -14.580 -0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.883 -13.718 -2.015 1.00 0.00 H new ATOM 553 N GLN A 43 -2.517 -11.789 2.895 1.00 0.00 N ATOM 554 CA GLN A 43 -2.432 -12.019 4.333 1.00 0.00 C ATOM 555 C GLN A 43 -2.832 -13.450 4.675 1.00 0.00 C ATOM 556 O GLN A 43 -3.904 -13.916 4.288 1.00 0.00 O ATOM 557 CB GLN A 43 -3.329 -11.033 5.083 1.00 0.00 C ATOM 558 CG GLN A 43 -2.591 -9.806 5.594 1.00 0.00 C ATOM 559 CD GLN A 43 -1.586 -10.140 6.680 1.00 0.00 C ATOM 560 OE1 GLN A 43 -0.467 -9.626 6.684 1.00 0.00 O ATOM 561 NE2 GLN A 43 -1.981 -11.004 7.608 1.00 0.00 N ATOM 0 H GLN A 43 -3.371 -11.321 2.592 1.00 0.00 H new ATOM 0 HA GLN A 43 -1.398 -11.864 4.642 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.135 -10.713 4.422 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -3.792 -11.545 5.926 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -2.076 -9.324 4.763 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.313 -9.087 5.981 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.918 -11.405 7.565 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.348 -11.266 8.363 1.00 0.00 H new ATOM 570 N GLY A 44 -1.962 -14.144 5.402 1.00 0.00 N ATOM 571 CA GLY A 44 -2.239 -15.516 5.782 1.00 0.00 C ATOM 572 C GLY A 44 -1.426 -16.513 4.981 1.00 0.00 C ATOM 573 O GLY A 44 -1.279 -17.667 5.380 1.00 0.00 O ATOM 0 H GLY A 44 -1.069 -13.780 5.735 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.026 -15.646 6.843 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.300 -15.721 5.643 1.00 0.00 H new ATOM 577 N TYR A 45 -0.893 -16.061 3.849 1.00 0.00 N ATOM 578 CA TYR A 45 -0.087 -16.916 2.987 1.00 0.00 C ATOM 579 C TYR A 45 1.389 -16.810 3.357 1.00 0.00 C ATOM 580 O TYR A 45 1.768 -16.008 4.211 1.00 0.00 O ATOM 581 CB TYR A 45 -0.284 -16.530 1.519 1.00 0.00 C ATOM 582 CG TYR A 45 -1.667 -16.833 0.985 1.00 0.00 C ATOM 583 CD1 TYR A 45 -2.749 -16.023 1.308 1.00 0.00 C ATOM 584 CD2 TYR A 45 -1.889 -17.925 0.156 1.00 0.00 C ATOM 585 CE1 TYR A 45 -4.014 -16.294 0.820 1.00 0.00 C ATOM 586 CE2 TYR A 45 -3.151 -18.201 -0.337 1.00 0.00 C ATOM 587 CZ TYR A 45 -4.209 -17.384 -0.002 1.00 0.00 C ATOM 588 OH TYR A 45 -5.467 -17.656 -0.491 1.00 0.00 O ATOM 0 H TYR A 45 -1.006 -15.106 3.508 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.411 -17.947 3.129 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -0.086 -15.464 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.452 -17.058 0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.599 -15.168 1.951 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.063 -18.569 -0.108 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.845 -15.655 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.307 -19.053 -0.982 1.00 0.00 H new ATOM 0 HH TYR A 45 -5.433 -18.457 -1.055 1.00 0.00 H new ATOM 598 N THR A 46 2.220 -17.622 2.710 1.00 0.00 N ATOM 599 CA THR A 46 3.655 -17.613 2.975 1.00 0.00 C ATOM 600 C THR A 46 4.454 -17.900 1.707 1.00 0.00 C ATOM 601 O THR A 46 3.890 -18.247 0.671 1.00 0.00 O ATOM 602 CB THR A 46 4.034 -18.644 4.054 1.00 0.00 C ATOM 603 OG1 THR A 46 5.432 -18.555 4.351 1.00 0.00 O ATOM 604 CG2 THR A 46 3.697 -20.056 3.597 1.00 0.00 C ATOM 0 H THR A 46 1.925 -18.293 2.000 1.00 0.00 H new ATOM 0 HA THR A 46 3.902 -16.614 3.335 1.00 0.00 H new ATOM 0 HB THR A 46 3.458 -18.422 4.952 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.668 -17.623 4.539 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.974 -20.766 4.376 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.627 -20.130 3.402 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.248 -20.285 2.685 1.00 0.00 H new ATOM 612 N CYS A 47 5.772 -17.752 1.801 1.00 0.00 N ATOM 613 CA CYS A 47 6.653 -17.997 0.664 1.00 0.00 C ATOM 614 C CYS A 47 7.423 -19.300 0.850 1.00 0.00 C ATOM 615 O CYS A 47 8.136 -19.475 1.839 1.00 0.00 O ATOM 616 CB CYS A 47 7.630 -16.834 0.489 1.00 0.00 C ATOM 617 SG CYS A 47 7.096 -15.286 1.290 1.00 0.00 S ATOM 0 H CYS A 47 6.253 -17.464 2.653 1.00 0.00 H new ATOM 0 HA CYS A 47 6.038 -18.081 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.600 -17.124 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.771 -16.649 -0.576 1.00 0.00 H new ATOM 622 N VAL A 48 7.275 -20.211 -0.105 1.00 0.00 N ATOM 623 CA VAL A 48 7.957 -21.500 -0.044 1.00 0.00 C ATOM 624 C VAL A 48 9.201 -21.515 -0.925 1.00 0.00 C ATOM 625 O VAL A 48 9.112 -21.364 -2.145 1.00 0.00 O ATOM 626 CB VAL A 48 7.026 -22.654 -0.467 1.00 0.00 C ATOM 627 CG1 VAL A 48 6.190 -23.125 0.713 1.00 0.00 C ATOM 628 CG2 VAL A 48 6.135 -22.230 -1.627 1.00 0.00 C ATOM 0 H VAL A 48 6.690 -20.082 -0.930 1.00 0.00 H new ATOM 0 HA VAL A 48 8.253 -21.645 0.995 1.00 0.00 H new ATOM 0 HB VAL A 48 7.643 -23.488 -0.802 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.539 -23.940 0.396 1.00 0.00 H new ATOM 0 HG12 VAL A 48 6.848 -23.475 1.508 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.583 -22.298 1.082 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.486 -23.059 -1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 48 5.525 -21.379 -1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.755 -21.948 -2.478 1.00 0.00 H new ATOM 638 N ALA A 49 10.359 -21.698 -0.296 1.00 0.00 N ATOM 639 CA ALA A 49 11.631 -21.736 -1.012 1.00 0.00 C ATOM 640 C ALA A 49 11.837 -20.479 -1.850 1.00 0.00 C ATOM 641 O ALA A 49 12.585 -20.490 -2.828 1.00 0.00 O ATOM 642 CB ALA A 49 11.706 -22.976 -1.890 1.00 0.00 C ATOM 0 H ALA A 49 10.443 -21.823 0.713 1.00 0.00 H new ATOM 0 HA ALA A 49 12.430 -21.777 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 49 12.660 -22.991 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 49 11.621 -23.867 -1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 49 10.891 -22.959 -2.614 1.00 0.00 H new ATOM 648 N GLU A 50 11.169 -19.396 -1.459 1.00 0.00 N ATOM 649 CA GLU A 50 11.278 -18.127 -2.174 1.00 0.00 C ATOM 650 C GLU A 50 10.985 -18.312 -3.660 1.00 0.00 C ATOM 651 O GLU A 50 11.900 -18.330 -4.485 1.00 0.00 O ATOM 652 CB GLU A 50 12.676 -17.531 -1.985 1.00 0.00 C ATOM 653 CG GLU A 50 12.665 -16.070 -1.566 1.00 0.00 C ATOM 654 CD GLU A 50 13.119 -15.869 -0.133 1.00 0.00 C ATOM 655 OE1 GLU A 50 13.917 -16.694 0.360 1.00 0.00 O ATOM 656 OE2 GLU A 50 12.677 -14.884 0.497 1.00 0.00 O ATOM 0 H GLU A 50 10.547 -19.372 -0.651 1.00 0.00 H new ATOM 0 HA GLU A 50 10.539 -17.440 -1.761 1.00 0.00 H new ATOM 0 HB2 GLU A 50 13.210 -18.112 -1.233 1.00 0.00 H new ATOM 0 HB3 GLU A 50 13.232 -17.628 -2.917 1.00 0.00 H new ATOM 0 HG2 GLU A 50 13.314 -15.500 -2.232 1.00 0.00 H new ATOM 0 HG3 GLU A 50 11.658 -15.670 -1.683 1.00 0.00 H new ATOM 663 N GLY A 51 9.706 -18.452 -3.996 1.00 0.00 N ATOM 664 CA GLY A 51 9.320 -18.635 -5.383 1.00 0.00 C ATOM 665 C GLY A 51 7.817 -18.712 -5.569 1.00 0.00 C ATOM 666 O GLY A 51 7.267 -18.104 -6.489 1.00 0.00 O ATOM 0 H GLY A 51 8.931 -18.442 -3.333 1.00 0.00 H new ATOM 0 HA2 GLY A 51 9.713 -17.810 -5.977 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.776 -19.548 -5.765 1.00 0.00 H new ATOM 670 N GLN A 52 7.150 -19.464 -4.699 1.00 0.00 N ATOM 671 CA GLN A 52 5.702 -19.622 -4.775 1.00 0.00 C ATOM 672 C GLN A 52 5.036 -19.217 -3.464 1.00 0.00 C ATOM 673 O GLN A 52 5.713 -18.934 -2.474 1.00 0.00 O ATOM 674 CB GLN A 52 5.345 -21.071 -5.113 1.00 0.00 C ATOM 675 CG GLN A 52 4.615 -21.226 -6.437 1.00 0.00 C ATOM 676 CD GLN A 52 3.433 -22.172 -6.344 1.00 0.00 C ATOM 677 OE1 GLN A 52 2.279 -21.750 -6.410 1.00 0.00 O ATOM 678 NE2 GLN A 52 3.716 -23.460 -6.189 1.00 0.00 N ATOM 0 H GLN A 52 7.590 -19.974 -3.933 1.00 0.00 H new ATOM 0 HA GLN A 52 5.333 -18.967 -5.564 1.00 0.00 H new ATOM 0 HB2 GLN A 52 6.259 -21.664 -5.140 1.00 0.00 H new ATOM 0 HB3 GLN A 52 4.724 -21.479 -4.315 1.00 0.00 H new ATOM 0 HG2 GLN A 52 4.268 -20.249 -6.773 1.00 0.00 H new ATOM 0 HG3 GLN A 52 5.311 -21.593 -7.191 1.00 0.00 H new ATOM 0 HE21 GLN A 52 4.688 -23.766 -6.139 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.962 -24.143 -6.120 1.00 0.00 H new ATOM 687 N CYS A 53 3.707 -19.194 -3.464 1.00 0.00 N ATOM 688 CA CYS A 53 2.947 -18.825 -2.274 1.00 0.00 C ATOM 689 C CYS A 53 2.075 -19.987 -1.805 1.00 0.00 C ATOM 690 O CYS A 53 1.409 -20.641 -2.608 1.00 0.00 O ATOM 691 CB CYS A 53 2.072 -17.601 -2.557 1.00 0.00 C ATOM 692 SG CYS A 53 2.911 -16.006 -2.278 1.00 0.00 S ATOM 0 H CYS A 53 3.134 -19.427 -4.275 1.00 0.00 H new ATOM 0 HA CYS A 53 3.656 -18.580 -1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 53 1.730 -17.643 -3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.185 -17.648 -1.926 1.00 0.00 H new ATOM 697 N GLN A 54 2.083 -20.236 -0.499 1.00 0.00 N ATOM 698 CA GLN A 54 1.293 -21.317 0.082 1.00 0.00 C ATOM 699 C GLN A 54 0.463 -20.810 1.256 1.00 0.00 C ATOM 700 O GLN A 54 0.467 -19.617 1.562 1.00 0.00 O ATOM 701 CB GLN A 54 2.204 -22.458 0.543 1.00 0.00 C ATOM 702 CG GLN A 54 2.557 -23.440 -0.561 1.00 0.00 C ATOM 703 CD GLN A 54 1.340 -24.147 -1.126 1.00 0.00 C ATOM 704 OE1 GLN A 54 0.596 -24.806 -0.399 1.00 0.00 O ATOM 705 NE2 GLN A 54 1.131 -24.013 -2.431 1.00 0.00 N ATOM 0 H GLN A 54 2.629 -19.703 0.178 1.00 0.00 H new ATOM 0 HA GLN A 54 0.617 -21.692 -0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.123 -22.036 0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 54 1.715 -22.997 1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 54 3.069 -22.909 -1.364 1.00 0.00 H new ATOM 0 HG3 GLN A 54 3.255 -24.181 -0.173 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.773 -23.457 -2.996 1.00 0.00 H new ATOM 0 HE22 GLN A 54 0.328 -24.466 -2.868 1.00 0.00 H new ATOM 714 N LYS A 55 -0.247 -21.724 1.911 1.00 0.00 N ATOM 715 CA LYS A 55 -1.083 -21.372 3.053 1.00 0.00 C ATOM 716 C LYS A 55 -0.407 -21.762 4.364 1.00 0.00 C ATOM 717 O LYS A 55 -0.806 -22.725 5.018 1.00 0.00 O ATOM 718 CB LYS A 55 -2.446 -22.059 2.943 1.00 0.00 C ATOM 719 CG LYS A 55 -3.592 -21.234 3.505 1.00 0.00 C ATOM 720 CD LYS A 55 -4.207 -20.337 2.442 1.00 0.00 C ATOM 721 CE LYS A 55 -5.507 -19.715 2.926 1.00 0.00 C ATOM 722 NZ LYS A 55 -6.595 -19.849 1.918 1.00 0.00 N ATOM 0 H LYS A 55 -0.260 -22.715 1.670 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.227 -20.291 3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.648 -22.280 1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.405 -23.014 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.356 -21.898 3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.231 -20.624 4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.502 -19.549 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.394 -20.917 1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.813 -20.192 3.857 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.345 -18.660 3.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.465 -19.413 2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.314 -19.372 1.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.768 -20.856 1.726 1.00 0.00 H new TER 736 LYS A 55