USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 465 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 58 TYR OH : rot 141:sc= 0.517 USER MOD Set 1.2: A 63 LYS NZ :NH3+ 164:sc= 0.452 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 133:sc= -0.272 (180deg=-1.31!) USER MOD Single : A 4 TYR OH : rot 21:sc= 0.394 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.153 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.04 K(o=-1,f=-3.2!) USER MOD Single : A 24 HIS : no HD1:sc= -0.0602 X(o=-0.06,f=-0.22) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.385 F(o=-1.1,f=-0.38) USER MOD Single : A 27 THR OG1 : rot -118:sc= 0.399 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -4.96! C(o=-5!,f=-19!) USER MOD Single : A 34 GLN : amide:sc= -2.04 K(o=-2,f=-5.3!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0846 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 108:sc= 1.16 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0.0549 USER MOD Single : A 55 THR OG1 : rot 82:sc= -1.33! USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0185 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 64 SER OG : rot 65:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.451 8.217 10.353 1.00 0.00 N ATOM 2 CA LYS A 1 2.198 7.886 9.613 1.00 0.00 C ATOM 3 C LYS A 1 2.383 6.574 8.842 1.00 0.00 C ATOM 4 O LYS A 1 3.323 6.410 8.090 1.00 0.00 O ATOM 5 CB LYS A 1 1.878 9.014 8.629 1.00 0.00 C ATOM 6 CG LYS A 1 0.928 10.016 9.291 1.00 0.00 C ATOM 7 CD LYS A 1 -0.264 10.278 8.370 1.00 0.00 C ATOM 8 CE LYS A 1 -1.320 9.194 8.577 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.815 9.244 9.981 1.00 0.00 N ATOM 0 H1 LYS A 1 3.321 9.107 10.874 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.671 7.452 11.023 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.235 8.322 9.678 1.00 0.00 H new ATOM 0 HA LYS A 1 1.378 7.774 10.322 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.796 9.515 8.323 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.422 8.606 7.727 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.582 9.627 10.248 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.453 10.949 9.497 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.690 11.259 8.580 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.062 10.288 7.330 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.148 9.340 7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.896 8.213 8.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.854 9.206 9.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.437 8.433 10.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.500 10.128 10.429 1.00 0.00 H new ATOM 25 N GLU A 2 1.488 5.642 9.021 1.00 0.00 N ATOM 26 CA GLU A 2 1.600 4.346 8.298 1.00 0.00 C ATOM 27 C GLU A 2 0.282 4.077 7.568 1.00 0.00 C ATOM 28 O GLU A 2 -0.721 4.706 7.839 1.00 0.00 O ATOM 29 CB GLU A 2 1.884 3.223 9.305 1.00 0.00 C ATOM 30 CG GLU A 2 3.133 3.578 10.120 1.00 0.00 C ATOM 31 CD GLU A 2 2.901 3.230 11.592 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.408 4.084 12.311 1.00 0.00 O ATOM 33 OE2 GLU A 2 3.225 2.119 11.976 1.00 0.00 O ATOM 0 H GLU A 2 0.681 5.724 9.640 1.00 0.00 H new ATOM 0 HA GLU A 2 2.416 4.386 7.576 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.029 3.088 9.968 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.033 2.279 8.782 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.996 3.032 9.738 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.357 4.640 10.018 1.00 0.00 H new ATOM 40 N GLY A 3 0.269 3.158 6.637 1.00 0.00 N ATOM 41 CA GLY A 3 -0.999 2.879 5.900 1.00 0.00 C ATOM 42 C GLY A 3 -0.900 1.537 5.172 1.00 0.00 C ATOM 43 O GLY A 3 0.110 1.210 4.583 1.00 0.00 O ATOM 0 H GLY A 3 1.072 2.595 6.358 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.837 2.863 6.596 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.195 3.677 5.183 1.00 0.00 H new ATOM 47 N TYR A 4 -1.951 0.760 5.203 1.00 0.00 N ATOM 48 CA TYR A 4 -1.927 -0.558 4.508 1.00 0.00 C ATOM 49 C TYR A 4 -2.137 -0.334 3.011 1.00 0.00 C ATOM 50 O TYR A 4 -3.237 -0.088 2.560 1.00 0.00 O ATOM 51 CB TYR A 4 -3.049 -1.444 5.056 1.00 0.00 C ATOM 52 CG TYR A 4 -2.527 -2.263 6.212 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.429 -3.112 6.031 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.144 -2.174 7.463 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.947 -3.870 7.105 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.663 -2.931 8.537 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.564 -3.778 8.358 1.00 0.00 C ATOM 58 OH TYR A 4 -1.090 -4.524 9.419 1.00 0.00 O ATOM 0 H TYR A 4 -2.825 0.983 5.680 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.968 -1.048 4.676 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.887 -0.828 5.383 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.424 -2.101 4.271 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.954 -3.182 5.064 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.993 -1.520 7.601 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.100 -4.525 6.967 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.140 -2.861 9.504 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.163 -4.790 9.244 1.00 0.00 H new ATOM 68 N LEU A 5 -1.084 -0.411 2.237 1.00 0.00 N ATOM 69 CA LEU A 5 -1.211 -0.196 0.767 1.00 0.00 C ATOM 70 C LEU A 5 -2.489 -0.860 0.250 1.00 0.00 C ATOM 71 O LEU A 5 -2.788 -1.990 0.572 1.00 0.00 O ATOM 72 CB LEU A 5 0.002 -0.800 0.061 1.00 0.00 C ATOM 73 CG LEU A 5 1.041 0.296 -0.166 1.00 0.00 C ATOM 74 CD1 LEU A 5 2.341 -0.324 -0.682 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.506 1.294 -1.195 1.00 0.00 C ATOM 0 H LEU A 5 -0.139 -0.614 2.563 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.259 0.874 0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.427 -1.603 0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.296 -1.239 -0.891 1.00 0.00 H new ATOM 0 HG LEU A 5 1.238 0.810 0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.080 0.461 -0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.721 -1.035 0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.150 -0.840 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.245 2.078 -1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.309 0.778 -2.135 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.418 1.738 -0.825 1.00 0.00 H new ATOM 87 N VAL A 6 -3.249 -0.157 -0.542 1.00 0.00 N ATOM 88 CA VAL A 6 -4.511 -0.735 -1.078 1.00 0.00 C ATOM 89 C VAL A 6 -4.551 -0.547 -2.597 1.00 0.00 C ATOM 90 O VAL A 6 -3.825 0.253 -3.150 1.00 0.00 O ATOM 91 CB VAL A 6 -5.691 -0.010 -0.447 1.00 0.00 C ATOM 92 CG1 VAL A 6 -5.657 1.461 -0.857 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.997 -0.643 -0.927 1.00 0.00 C ATOM 0 H VAL A 6 -3.049 0.797 -0.842 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.561 -1.798 -0.844 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.629 -0.089 0.638 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.501 1.984 -0.407 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.726 1.913 -0.515 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.720 1.538 -1.942 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.841 -0.123 -0.474 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.062 -0.565 -2.012 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.020 -1.693 -0.637 1.00 0.00 H new ATOM 103 N LYS A 7 -5.392 -1.275 -3.277 1.00 0.00 N ATOM 104 CA LYS A 7 -5.471 -1.132 -4.762 1.00 0.00 C ATOM 105 C LYS A 7 -6.643 -0.220 -5.130 1.00 0.00 C ATOM 106 O LYS A 7 -7.688 -0.254 -4.511 1.00 0.00 O ATOM 107 CB LYS A 7 -5.684 -2.507 -5.409 1.00 0.00 C ATOM 108 CG LYS A 7 -5.080 -3.601 -4.525 1.00 0.00 C ATOM 109 CD LYS A 7 -5.313 -4.966 -5.178 1.00 0.00 C ATOM 110 CE LYS A 7 -4.900 -4.904 -6.650 1.00 0.00 C ATOM 111 NZ LYS A 7 -5.043 -6.256 -7.262 1.00 0.00 N ATOM 0 H LYS A 7 -6.028 -1.962 -2.872 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.539 -0.699 -5.125 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.749 -2.690 -5.551 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.222 -2.529 -6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.012 -3.427 -4.390 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.535 -3.577 -3.535 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.737 -5.732 -4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.363 -5.246 -5.095 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.521 -4.184 -7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.869 -4.561 -6.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.763 -6.216 -8.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.433 -6.931 -6.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.033 -6.566 -7.192 1.00 0.00 H new ATOM 125 N LYS A 8 -6.481 0.589 -6.143 1.00 0.00 N ATOM 126 CA LYS A 8 -7.589 1.494 -6.562 1.00 0.00 C ATOM 127 C LYS A 8 -8.514 0.741 -7.518 1.00 0.00 C ATOM 128 O LYS A 8 -9.413 1.310 -8.105 1.00 0.00 O ATOM 129 CB LYS A 8 -7.015 2.721 -7.272 1.00 0.00 C ATOM 130 CG LYS A 8 -6.250 2.280 -8.520 1.00 0.00 C ATOM 131 CD LYS A 8 -7.197 2.253 -9.723 1.00 0.00 C ATOM 132 CE LYS A 8 -6.393 2.432 -11.011 1.00 0.00 C ATOM 133 NZ LYS A 8 -7.267 2.156 -12.188 1.00 0.00 N ATOM 0 H LYS A 8 -5.628 0.662 -6.698 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.147 1.817 -5.683 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.819 3.403 -7.548 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.352 3.265 -6.600 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.423 2.963 -8.712 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.818 1.292 -8.363 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.741 1.309 -9.750 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.939 3.046 -9.632 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.999 3.447 -11.068 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.537 1.757 -11.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.719 2.278 -13.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.622 1.180 -12.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.070 2.817 -12.187 1.00 0.00 H new ATOM 147 N SER A 9 -8.297 -0.537 -7.681 1.00 0.00 N ATOM 148 CA SER A 9 -9.161 -1.326 -8.596 1.00 0.00 C ATOM 149 C SER A 9 -10.493 -1.621 -7.904 1.00 0.00 C ATOM 150 O SER A 9 -11.544 -1.221 -8.366 1.00 0.00 O ATOM 151 CB SER A 9 -8.460 -2.642 -8.959 1.00 0.00 C ATOM 152 OG SER A 9 -8.198 -3.388 -7.775 1.00 0.00 O ATOM 0 H SER A 9 -7.558 -1.066 -7.218 1.00 0.00 H new ATOM 0 HA SER A 9 -9.345 -0.757 -9.507 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.085 -3.224 -9.636 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.528 -2.436 -9.484 1.00 0.00 H new ATOM 0 HG SER A 9 -7.752 -4.228 -8.010 1.00 0.00 H new ATOM 158 N ASP A 10 -10.458 -2.309 -6.796 1.00 0.00 N ATOM 159 CA ASP A 10 -11.723 -2.623 -6.071 1.00 0.00 C ATOM 160 C ASP A 10 -11.698 -1.961 -4.693 1.00 0.00 C ATOM 161 O ASP A 10 -12.716 -1.785 -4.063 1.00 0.00 O ATOM 162 CB ASP A 10 -11.854 -4.138 -5.903 1.00 0.00 C ATOM 163 CG ASP A 10 -10.543 -4.701 -5.353 1.00 0.00 C ATOM 164 OD1 ASP A 10 -10.010 -4.114 -4.426 1.00 0.00 O ATOM 165 OD2 ASP A 10 -10.095 -5.712 -5.868 1.00 0.00 O ATOM 0 H ASP A 10 -9.608 -2.668 -6.361 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.571 -2.246 -6.643 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.676 -4.371 -5.225 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.089 -4.603 -6.861 1.00 0.00 H new ATOM 170 N GLY A 11 -10.540 -1.591 -4.223 1.00 0.00 N ATOM 171 CA GLY A 11 -10.457 -0.937 -2.886 1.00 0.00 C ATOM 172 C GLY A 11 -10.272 -1.999 -1.800 1.00 0.00 C ATOM 173 O GLY A 11 -10.909 -1.958 -0.765 1.00 0.00 O ATOM 0 H GLY A 11 -9.649 -1.712 -4.705 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.624 -0.234 -2.866 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.363 -0.363 -2.695 1.00 0.00 H new ATOM 177 N CYS A 12 -9.400 -2.946 -2.022 1.00 0.00 N ATOM 178 CA CYS A 12 -9.171 -4.004 -0.996 1.00 0.00 C ATOM 179 C CYS A 12 -7.731 -3.915 -0.485 1.00 0.00 C ATOM 180 O CYS A 12 -6.808 -3.715 -1.248 1.00 0.00 O ATOM 181 CB CYS A 12 -9.384 -5.375 -1.612 1.00 0.00 C ATOM 182 SG CYS A 12 -10.835 -6.142 -0.865 1.00 0.00 S ATOM 0 H CYS A 12 -8.837 -3.033 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.871 -3.857 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.520 -5.285 -2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.505 -5.999 -1.452 1.00 0.00 H new ATOM 187 N LYS A 13 -7.524 -4.077 0.792 1.00 0.00 N ATOM 188 CA LYS A 13 -6.133 -4.016 1.324 1.00 0.00 C ATOM 189 C LYS A 13 -5.234 -4.892 0.455 1.00 0.00 C ATOM 190 O LYS A 13 -5.688 -5.826 -0.175 1.00 0.00 O ATOM 191 CB LYS A 13 -6.102 -4.561 2.757 1.00 0.00 C ATOM 192 CG LYS A 13 -6.805 -3.594 3.705 1.00 0.00 C ATOM 193 CD LYS A 13 -7.743 -4.384 4.626 1.00 0.00 C ATOM 194 CE LYS A 13 -9.192 -3.945 4.391 1.00 0.00 C ATOM 195 NZ LYS A 13 -10.108 -4.746 5.258 1.00 0.00 N ATOM 0 H LYS A 13 -8.251 -4.248 1.486 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.788 -2.982 1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.589 -5.536 2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.070 -4.708 3.076 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.071 -3.047 4.296 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.371 -2.855 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.641 -5.452 4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.468 -4.220 5.668 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.301 -2.883 4.613 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.458 -4.080 3.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.090 -4.446 5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.012 -5.755 5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.860 -4.596 6.257 1.00 0.00 H new ATOM 209 N TYR A 14 -3.962 -4.618 0.423 1.00 0.00 N ATOM 210 CA TYR A 14 -3.057 -5.448 -0.381 1.00 0.00 C ATOM 211 C TYR A 14 -2.689 -6.676 0.451 1.00 0.00 C ATOM 212 O TYR A 14 -2.606 -6.607 1.661 1.00 0.00 O ATOM 213 CB TYR A 14 -1.817 -4.631 -0.702 1.00 0.00 C ATOM 214 CG TYR A 14 -1.406 -4.869 -2.135 1.00 0.00 C ATOM 215 CD1 TYR A 14 -0.554 -5.930 -2.459 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.885 -4.022 -3.141 1.00 0.00 C ATOM 217 CE1 TYR A 14 -0.181 -6.143 -3.792 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.512 -4.234 -4.470 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.661 -5.294 -4.798 1.00 0.00 C ATOM 220 OH TYR A 14 -0.293 -5.502 -6.109 1.00 0.00 O ATOM 0 H TYR A 14 -3.518 -3.849 0.925 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.523 -5.765 -1.314 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.017 -3.571 -0.542 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.004 -4.907 -0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.185 -6.584 -1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.544 -3.204 -2.889 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.477 -6.962 -4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.881 -3.579 -5.245 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.715 -4.825 -6.678 1.00 0.00 H new ATOM 230 N ASP A 15 -2.500 -7.805 -0.165 1.00 0.00 N ATOM 231 CA ASP A 15 -2.174 -9.028 0.627 1.00 0.00 C ATOM 232 C ASP A 15 -0.672 -9.255 0.684 1.00 0.00 C ATOM 233 O ASP A 15 -0.029 -9.026 1.691 1.00 0.00 O ATOM 234 CB ASP A 15 -2.840 -10.245 -0.019 1.00 0.00 C ATOM 235 CG ASP A 15 -2.661 -11.462 0.891 1.00 0.00 C ATOM 236 OD1 ASP A 15 -2.192 -11.281 2.000 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.992 -12.553 0.459 1.00 0.00 O ATOM 0 H ASP A 15 -2.556 -7.938 -1.175 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.545 -8.889 1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.900 -10.050 -0.181 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.399 -10.439 -0.996 1.00 0.00 H new ATOM 242 N CYS A 16 -0.124 -9.733 -0.373 1.00 0.00 N ATOM 243 CA CYS A 16 1.330 -10.022 -0.404 1.00 0.00 C ATOM 244 C CYS A 16 1.567 -11.304 0.423 1.00 0.00 C ATOM 245 O CYS A 16 1.621 -11.290 1.638 1.00 0.00 O ATOM 246 CB CYS A 16 2.114 -8.780 0.123 1.00 0.00 C ATOM 247 SG CYS A 16 3.165 -9.138 1.572 1.00 0.00 S ATOM 0 H CYS A 16 -0.622 -9.943 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 16 1.697 -10.203 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.738 -8.388 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.403 -7.997 0.385 1.00 0.00 H new ATOM 252 N PHE A 17 1.664 -12.427 -0.243 1.00 0.00 N ATOM 253 CA PHE A 17 1.864 -13.714 0.485 1.00 0.00 C ATOM 254 C PHE A 17 3.324 -13.826 0.895 1.00 0.00 C ATOM 255 O PHE A 17 3.659 -14.455 1.877 1.00 0.00 O ATOM 256 CB PHE A 17 1.502 -14.884 -0.434 1.00 0.00 C ATOM 257 CG PHE A 17 1.494 -16.171 0.359 1.00 0.00 C ATOM 258 CD1 PHE A 17 2.703 -16.781 0.720 1.00 0.00 C ATOM 259 CD2 PHE A 17 0.277 -16.754 0.732 1.00 0.00 C ATOM 260 CE1 PHE A 17 2.693 -17.974 1.454 1.00 0.00 C ATOM 261 CE2 PHE A 17 0.268 -17.947 1.466 1.00 0.00 C ATOM 262 CZ PHE A 17 1.475 -18.557 1.827 1.00 0.00 C ATOM 0 H PHE A 17 1.613 -12.507 -1.259 1.00 0.00 H new ATOM 0 HA PHE A 17 1.227 -13.741 1.369 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.523 -14.717 -0.884 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.220 -14.953 -1.251 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.642 -16.331 0.432 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.655 -16.284 0.454 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.624 -18.444 1.732 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.671 -18.397 1.754 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.467 -19.477 2.393 1.00 0.00 H new ATOM 272 N TRP A 18 4.199 -13.217 0.149 1.00 0.00 N ATOM 273 CA TRP A 18 5.638 -13.280 0.495 1.00 0.00 C ATOM 274 C TRP A 18 5.924 -12.269 1.608 1.00 0.00 C ATOM 275 O TRP A 18 6.139 -11.099 1.358 1.00 0.00 O ATOM 276 CB TRP A 18 6.475 -12.941 -0.742 1.00 0.00 C ATOM 277 CG TRP A 18 7.892 -13.356 -0.530 1.00 0.00 C ATOM 278 CD1 TRP A 18 8.959 -12.596 -0.834 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.418 -14.606 0.013 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.113 -13.288 -0.507 1.00 0.00 N ATOM 281 CE2 TRP A 18 9.830 -14.534 0.018 1.00 0.00 C ATOM 282 CE3 TRP A 18 7.812 -15.783 0.499 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.617 -15.585 0.487 1.00 0.00 C ATOM 284 CZ3 TRP A 18 8.602 -16.845 0.972 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.003 -16.746 0.965 1.00 0.00 C ATOM 0 H TRP A 18 3.976 -12.677 -0.687 1.00 0.00 H new ATOM 0 HA TRP A 18 5.896 -14.283 0.836 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.067 -13.447 -1.617 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.427 -11.870 -0.941 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.922 -11.606 -1.264 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.056 -12.923 -0.638 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.735 -15.869 0.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.694 -15.503 0.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.129 -17.742 1.343 1.00 0.00 H new ATOM 0 HH2 TRP A 18 10.605 -17.566 1.328 1.00 0.00 H new ATOM 296 N LEU A 19 5.920 -12.711 2.837 1.00 0.00 N ATOM 297 CA LEU A 19 6.185 -11.775 3.965 1.00 0.00 C ATOM 298 C LEU A 19 7.655 -11.350 3.929 1.00 0.00 C ATOM 299 O LEU A 19 8.501 -11.952 4.560 1.00 0.00 O ATOM 300 CB LEU A 19 5.885 -12.473 5.298 1.00 0.00 C ATOM 301 CG LEU A 19 4.436 -12.976 5.309 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.265 -14.019 6.415 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.487 -11.801 5.572 1.00 0.00 C ATOM 0 H LEU A 19 5.745 -13.679 3.107 1.00 0.00 H new ATOM 0 HA LEU A 19 5.546 -10.897 3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.570 -13.308 5.444 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.045 -11.781 6.125 1.00 0.00 H new ATOM 0 HG LEU A 19 4.203 -13.425 4.343 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.235 -14.376 6.422 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.938 -14.857 6.232 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.500 -13.568 7.379 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.458 -12.159 5.580 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.722 -11.352 6.537 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.606 -11.055 4.786 1.00 0.00 H new ATOM 315 N GLY A 20 7.962 -10.318 3.195 1.00 0.00 N ATOM 316 CA GLY A 20 9.376 -9.850 3.112 1.00 0.00 C ATOM 317 C GLY A 20 9.460 -8.657 2.157 1.00 0.00 C ATOM 318 O GLY A 20 8.569 -8.420 1.367 1.00 0.00 O ATOM 0 H GLY A 20 7.294 -9.776 2.647 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.735 -9.565 4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.018 -10.658 2.760 1.00 0.00 H new ATOM 322 N LYS A 21 10.523 -7.904 2.221 1.00 0.00 N ATOM 323 CA LYS A 21 10.659 -6.729 1.313 1.00 0.00 C ATOM 324 C LYS A 21 10.784 -7.209 -0.132 1.00 0.00 C ATOM 325 O LYS A 21 11.428 -8.201 -0.413 1.00 0.00 O ATOM 326 CB LYS A 21 11.911 -5.932 1.692 1.00 0.00 C ATOM 327 CG LYS A 21 11.853 -4.545 1.043 1.00 0.00 C ATOM 328 CD LYS A 21 13.265 -4.106 0.643 1.00 0.00 C ATOM 329 CE LYS A 21 13.180 -2.822 -0.190 1.00 0.00 C ATOM 330 NZ LYS A 21 14.391 -2.704 -1.052 1.00 0.00 N ATOM 0 H LYS A 21 11.303 -8.051 2.862 1.00 0.00 H new ATOM 0 HA LYS A 21 9.778 -6.095 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.979 -5.835 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.805 -6.462 1.363 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.207 -4.570 0.166 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.420 -3.825 1.738 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.871 -3.936 1.533 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.754 -4.893 0.070 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.282 -2.836 -0.807 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.102 -1.955 0.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.332 -1.832 -1.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.241 -2.672 -0.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.446 -3.525 -1.688 1.00 0.00 H new ATOM 344 N ASN A 22 10.176 -6.512 -1.055 1.00 0.00 N ATOM 345 CA ASN A 22 10.265 -6.930 -2.480 1.00 0.00 C ATOM 346 C ASN A 22 10.364 -5.690 -3.370 1.00 0.00 C ATOM 347 O ASN A 22 10.475 -4.577 -2.893 1.00 0.00 O ATOM 348 CB ASN A 22 9.018 -7.735 -2.857 1.00 0.00 C ATOM 349 CG ASN A 22 9.396 -9.209 -3.019 1.00 0.00 C ATOM 350 OD1 ASN A 22 10.550 -9.533 -3.226 1.00 0.00 O ATOM 351 ND2 ASN A 22 8.470 -10.124 -2.933 1.00 0.00 N ATOM 0 H ASN A 22 9.623 -5.673 -0.882 1.00 0.00 H new ATOM 0 HA ASN A 22 11.151 -7.549 -2.622 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.255 -7.626 -2.087 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.592 -7.353 -3.785 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.714 -11.109 -3.039 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.502 -9.855 -2.759 1.00 0.00 H new ATOM 358 N GLU A 23 10.327 -5.875 -4.661 1.00 0.00 N ATOM 359 CA GLU A 23 10.419 -4.713 -5.587 1.00 0.00 C ATOM 360 C GLU A 23 9.017 -4.158 -5.850 1.00 0.00 C ATOM 361 O GLU A 23 8.855 -3.114 -6.451 1.00 0.00 O ATOM 362 CB GLU A 23 11.042 -5.171 -6.907 1.00 0.00 C ATOM 363 CG GLU A 23 11.601 -3.965 -7.661 1.00 0.00 C ATOM 364 CD GLU A 23 11.488 -4.211 -9.165 1.00 0.00 C ATOM 365 OE1 GLU A 23 11.926 -5.260 -9.608 1.00 0.00 O ATOM 366 OE2 GLU A 23 10.964 -3.348 -9.851 1.00 0.00 O ATOM 0 H GLU A 23 10.237 -6.784 -5.115 1.00 0.00 H new ATOM 0 HA GLU A 23 11.038 -3.935 -5.140 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.837 -5.891 -6.714 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.294 -5.678 -7.516 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.052 -3.064 -7.386 1.00 0.00 H new ATOM 0 HG3 GLU A 23 12.643 -3.800 -7.385 1.00 0.00 H new ATOM 373 N HIS A 24 8.002 -4.850 -5.409 1.00 0.00 N ATOM 374 CA HIS A 24 6.610 -4.367 -5.638 1.00 0.00 C ATOM 375 C HIS A 24 6.278 -3.242 -4.650 1.00 0.00 C ATOM 376 O HIS A 24 5.848 -2.174 -5.035 1.00 0.00 O ATOM 377 CB HIS A 24 5.634 -5.528 -5.435 1.00 0.00 C ATOM 378 CG HIS A 24 5.021 -5.908 -6.755 1.00 0.00 C ATOM 379 ND1 HIS A 24 5.780 -6.068 -7.903 1.00 0.00 N ATOM 380 CD2 HIS A 24 3.724 -6.168 -7.123 1.00 0.00 C ATOM 381 CE1 HIS A 24 4.941 -6.410 -8.900 1.00 0.00 C ATOM 382 NE2 HIS A 24 3.677 -6.485 -8.477 1.00 0.00 N ATOM 0 H HIS A 24 8.077 -5.730 -4.899 1.00 0.00 H new ATOM 0 HA HIS A 24 6.523 -3.985 -6.655 1.00 0.00 H new ATOM 0 HB2 HIS A 24 6.155 -6.383 -5.005 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.854 -5.242 -4.729 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.870 -6.132 -6.462 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.253 -6.600 -9.916 1.00 0.00 H new ATOM 0 HE2 HIS A 24 2.853 -6.724 -9.029 1.00 0.00 H new ATOM 390 N CYS A 25 6.469 -3.474 -3.378 1.00 0.00 N ATOM 391 CA CYS A 25 6.159 -2.417 -2.368 1.00 0.00 C ATOM 392 C CYS A 25 7.144 -1.258 -2.513 1.00 0.00 C ATOM 393 O CYS A 25 6.933 -0.181 -1.990 1.00 0.00 O ATOM 394 CB CYS A 25 6.278 -3.010 -0.964 1.00 0.00 C ATOM 395 SG CYS A 25 4.925 -2.398 0.069 1.00 0.00 S ATOM 0 H CYS A 25 6.826 -4.349 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 25 5.145 -2.050 -2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.247 -4.098 -1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.237 -2.738 -0.523 1.00 0.00 H new ATOM 400 N ASN A 26 8.218 -1.469 -3.215 1.00 0.00 N ATOM 401 CA ASN A 26 9.214 -0.382 -3.391 1.00 0.00 C ATOM 402 C ASN A 26 8.942 0.346 -4.713 1.00 0.00 C ATOM 403 O ASN A 26 9.519 1.377 -4.997 1.00 0.00 O ATOM 404 CB ASN A 26 10.622 -0.990 -3.407 1.00 0.00 C ATOM 405 CG ASN A 26 11.666 0.124 -3.516 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.999 0.574 -4.691 1.00 0.00 O flip ATOM 407 ND2 ASN A 26 12.187 0.584 -2.519 1.00 0.00 N flip ATOM 0 H ASN A 26 8.449 -2.349 -3.675 1.00 0.00 H new ATOM 0 HA ASN A 26 9.138 0.330 -2.569 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.788 -1.569 -2.499 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.722 -1.678 -4.247 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.926 0.231 -1.598 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.885 1.323 -2.603 1.00 0.00 H new ATOM 414 N THR A 27 8.061 -0.186 -5.525 1.00 0.00 N ATOM 415 CA THR A 27 7.751 0.474 -6.827 1.00 0.00 C ATOM 416 C THR A 27 6.441 1.259 -6.708 1.00 0.00 C ATOM 417 O THR A 27 6.307 2.349 -7.225 1.00 0.00 O ATOM 418 CB THR A 27 7.611 -0.594 -7.918 1.00 0.00 C ATOM 419 OG1 THR A 27 7.050 -1.773 -7.356 1.00 0.00 O ATOM 420 CG2 THR A 27 8.989 -0.909 -8.506 1.00 0.00 C ATOM 0 H THR A 27 7.545 -1.047 -5.341 1.00 0.00 H new ATOM 0 HA THR A 27 8.558 1.158 -7.088 1.00 0.00 H new ATOM 0 HB THR A 27 6.958 -0.224 -8.709 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.690 -2.511 -7.438 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.889 -1.668 -9.282 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.416 -0.004 -8.938 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.645 -1.280 -7.718 1.00 0.00 H new ATOM 428 N GLU A 28 5.473 0.706 -6.030 1.00 0.00 N ATOM 429 CA GLU A 28 4.170 1.414 -5.876 1.00 0.00 C ATOM 430 C GLU A 28 4.273 2.437 -4.742 1.00 0.00 C ATOM 431 O GLU A 28 3.607 3.455 -4.751 1.00 0.00 O ATOM 432 CB GLU A 28 3.077 0.393 -5.545 1.00 0.00 C ATOM 433 CG GLU A 28 2.151 0.218 -6.752 1.00 0.00 C ATOM 434 CD GLU A 28 0.774 -0.247 -6.273 1.00 0.00 C ATOM 435 OE1 GLU A 28 0.297 0.298 -5.291 1.00 0.00 O ATOM 436 OE2 GLU A 28 0.221 -1.138 -6.895 1.00 0.00 O ATOM 0 H GLU A 28 5.528 -0.206 -5.576 1.00 0.00 H new ATOM 0 HA GLU A 28 3.922 1.929 -6.804 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.528 -0.563 -5.279 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.504 0.727 -4.680 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.061 1.159 -7.295 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.572 -0.510 -7.445 1.00 0.00 H new ATOM 443 N CYS A 29 5.100 2.176 -3.765 1.00 0.00 N ATOM 444 CA CYS A 29 5.238 3.134 -2.632 1.00 0.00 C ATOM 445 C CYS A 29 6.348 4.145 -2.940 1.00 0.00 C ATOM 446 O CYS A 29 6.241 5.311 -2.618 1.00 0.00 O ATOM 447 CB CYS A 29 5.586 2.368 -1.351 1.00 0.00 C ATOM 448 SG CYS A 29 4.701 3.103 0.050 1.00 0.00 S ATOM 0 H CYS A 29 5.684 1.342 -3.703 1.00 0.00 H new ATOM 0 HA CYS A 29 4.296 3.664 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.314 1.318 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.661 2.402 -1.174 1.00 0.00 H new ATOM 453 N LYS A 30 7.415 3.713 -3.561 1.00 0.00 N ATOM 454 CA LYS A 30 8.523 4.662 -3.880 1.00 0.00 C ATOM 455 C LYS A 30 8.057 5.662 -4.945 1.00 0.00 C ATOM 456 O LYS A 30 8.597 6.743 -5.066 1.00 0.00 O ATOM 457 CB LYS A 30 9.733 3.887 -4.409 1.00 0.00 C ATOM 458 CG LYS A 30 10.954 4.810 -4.443 1.00 0.00 C ATOM 459 CD LYS A 30 11.474 4.918 -5.877 1.00 0.00 C ATOM 460 CE LYS A 30 12.317 6.185 -6.017 1.00 0.00 C ATOM 461 NZ LYS A 30 11.565 7.193 -6.814 1.00 0.00 N ATOM 0 H LYS A 30 7.567 2.750 -3.860 1.00 0.00 H new ATOM 0 HA LYS A 30 8.803 5.199 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.933 3.025 -3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.525 3.504 -5.408 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.687 5.798 -4.067 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.735 4.421 -3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.072 4.041 -6.126 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.639 4.944 -6.577 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.555 6.587 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.264 5.953 -6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.137 8.056 -6.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.360 6.807 -7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.672 7.421 -6.332 1.00 0.00 H new ATOM 475 N ALA A 31 7.063 5.307 -5.723 1.00 0.00 N ATOM 476 CA ALA A 31 6.570 6.241 -6.784 1.00 0.00 C ATOM 477 C ALA A 31 6.522 7.669 -6.233 1.00 0.00 C ATOM 478 O ALA A 31 6.395 7.881 -5.045 1.00 0.00 O ATOM 479 CB ALA A 31 5.164 5.820 -7.224 1.00 0.00 C ATOM 0 H ALA A 31 6.573 4.414 -5.670 1.00 0.00 H new ATOM 0 HA ALA A 31 7.247 6.204 -7.638 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.806 6.500 -7.996 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.195 4.805 -7.620 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.489 5.855 -6.369 1.00 0.00 H new ATOM 485 N LYS A 32 6.631 8.649 -7.090 1.00 0.00 N ATOM 486 CA LYS A 32 6.598 10.062 -6.613 1.00 0.00 C ATOM 487 C LYS A 32 5.156 10.472 -6.307 1.00 0.00 C ATOM 488 O LYS A 32 4.901 11.531 -5.766 1.00 0.00 O ATOM 489 CB LYS A 32 7.182 10.983 -7.690 1.00 0.00 C ATOM 490 CG LYS A 32 6.412 10.812 -9.003 1.00 0.00 C ATOM 491 CD LYS A 32 7.367 11.028 -10.183 1.00 0.00 C ATOM 492 CE LYS A 32 8.250 9.788 -10.362 1.00 0.00 C ATOM 493 NZ LYS A 32 9.445 10.138 -11.186 1.00 0.00 N ATOM 0 H LYS A 32 6.741 8.533 -8.097 1.00 0.00 H new ATOM 0 HA LYS A 32 7.194 10.149 -5.704 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.128 12.021 -7.360 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.236 10.752 -7.845 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.973 9.816 -9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.589 11.525 -9.051 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.799 11.217 -11.094 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.987 11.906 -10.006 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.565 9.410 -9.389 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.683 8.992 -10.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.043 9.295 -11.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.136 10.479 -12.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.990 10.884 -10.708 1.00 0.00 H new ATOM 507 N ASN A 33 4.215 9.641 -6.639 1.00 0.00 N ATOM 508 CA ASN A 33 2.793 9.976 -6.360 1.00 0.00 C ATOM 509 C ASN A 33 2.450 9.534 -4.940 1.00 0.00 C ATOM 510 O ASN A 33 1.497 9.996 -4.348 1.00 0.00 O ATOM 511 CB ASN A 33 1.895 9.243 -7.352 1.00 0.00 C ATOM 512 CG ASN A 33 2.131 7.738 -7.226 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.916 7.299 -6.405 1.00 0.00 O ATOM 514 ND2 ASN A 33 1.481 6.919 -8.005 1.00 0.00 N ATOM 0 H ASN A 33 4.368 8.741 -7.093 1.00 0.00 H new ATOM 0 HA ASN A 33 2.639 11.050 -6.460 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.849 9.477 -7.155 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.110 9.573 -8.368 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.631 5.913 -7.926 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.823 7.284 -8.693 1.00 0.00 H new ATOM 521 N GLN A 34 3.227 8.640 -4.389 1.00 0.00 N ATOM 522 CA GLN A 34 2.958 8.163 -3.007 1.00 0.00 C ATOM 523 C GLN A 34 3.737 9.031 -2.020 1.00 0.00 C ATOM 524 O GLN A 34 3.171 9.804 -1.274 1.00 0.00 O ATOM 525 CB GLN A 34 3.411 6.707 -2.873 1.00 0.00 C ATOM 526 CG GLN A 34 2.339 5.784 -3.455 1.00 0.00 C ATOM 527 CD GLN A 34 1.011 6.039 -2.745 1.00 0.00 C ATOM 528 OE1 GLN A 34 0.987 6.533 -1.634 1.00 0.00 O ATOM 529 NE2 GLN A 34 -0.103 5.724 -3.343 1.00 0.00 N ATOM 0 H GLN A 34 4.039 8.220 -4.841 1.00 0.00 H new ATOM 0 HA GLN A 34 1.891 8.230 -2.795 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.356 6.559 -3.396 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.585 6.464 -1.825 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.232 5.962 -4.525 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.635 4.742 -3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.082 5.310 -4.275 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.996 5.892 -2.879 1.00 0.00 H new ATOM 538 N GLY A 35 5.033 8.912 -2.013 1.00 0.00 N ATOM 539 CA GLY A 35 5.855 9.732 -1.078 1.00 0.00 C ATOM 540 C GLY A 35 6.319 8.865 0.090 1.00 0.00 C ATOM 541 O GLY A 35 6.607 9.355 1.165 1.00 0.00 O ATOM 0 H GLY A 35 5.562 8.281 -2.615 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.717 10.145 -1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.272 10.575 -0.709 1.00 0.00 H new ATOM 545 N GLY A 36 6.392 7.578 -0.111 1.00 0.00 N ATOM 546 CA GLY A 36 6.838 6.672 0.985 1.00 0.00 C ATOM 547 C GLY A 36 8.367 6.596 1.003 1.00 0.00 C ATOM 548 O GLY A 36 9.028 6.934 0.042 1.00 0.00 O ATOM 0 H GLY A 36 6.161 7.114 -0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.471 7.038 1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.417 5.677 0.841 1.00 0.00 H new ATOM 552 N SER A 37 8.929 6.145 2.091 1.00 0.00 N ATOM 553 CA SER A 37 10.413 6.031 2.178 1.00 0.00 C ATOM 554 C SER A 37 10.772 4.628 2.668 1.00 0.00 C ATOM 555 O SER A 37 11.470 3.885 2.007 1.00 0.00 O ATOM 556 CB SER A 37 10.954 7.073 3.161 1.00 0.00 C ATOM 557 OG SER A 37 10.251 6.969 4.394 1.00 0.00 O ATOM 0 H SER A 37 8.423 5.850 2.926 1.00 0.00 H new ATOM 0 HA SER A 37 10.855 6.205 1.197 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.020 6.917 3.323 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.838 8.075 2.747 1.00 0.00 H new ATOM 0 HG SER A 37 10.597 7.634 5.025 1.00 0.00 H new ATOM 563 N TYR A 38 10.286 4.257 3.823 1.00 0.00 N ATOM 564 CA TYR A 38 10.583 2.899 4.361 1.00 0.00 C ATOM 565 C TYR A 38 9.291 2.076 4.396 1.00 0.00 C ATOM 566 O TYR A 38 8.215 2.590 4.164 1.00 0.00 O ATOM 567 CB TYR A 38 11.146 3.029 5.778 1.00 0.00 C ATOM 568 CG TYR A 38 12.411 2.218 5.891 1.00 0.00 C ATOM 569 CD1 TYR A 38 13.438 2.390 4.956 1.00 0.00 C ATOM 570 CD2 TYR A 38 12.559 1.294 6.932 1.00 0.00 C ATOM 571 CE1 TYR A 38 14.613 1.636 5.060 1.00 0.00 C ATOM 572 CE2 TYR A 38 13.733 0.541 7.037 1.00 0.00 C ATOM 573 CZ TYR A 38 14.760 0.711 6.103 1.00 0.00 C ATOM 574 OH TYR A 38 15.917 -0.035 6.208 1.00 0.00 O ATOM 0 H TYR A 38 9.695 4.838 4.418 1.00 0.00 H new ATOM 0 HA TYR A 38 11.314 2.402 3.724 1.00 0.00 H new ATOM 0 HB2 TYR A 38 11.350 4.075 6.005 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.412 2.682 6.506 1.00 0.00 H new ATOM 0 HD1 TYR A 38 13.324 3.104 4.154 1.00 0.00 H new ATOM 0 HD2 TYR A 38 11.767 1.163 7.654 1.00 0.00 H new ATOM 0 HE1 TYR A 38 15.405 1.767 4.338 1.00 0.00 H new ATOM 0 HE2 TYR A 38 13.847 -0.172 7.840 1.00 0.00 H new ATOM 0 HH TYR A 38 15.855 -0.626 6.987 1.00 0.00 H new ATOM 584 N GLY A 39 9.381 0.803 4.685 1.00 0.00 N ATOM 585 CA GLY A 39 8.146 -0.036 4.733 1.00 0.00 C ATOM 586 C GLY A 39 8.466 -1.476 4.318 1.00 0.00 C ATOM 587 O GLY A 39 9.444 -1.741 3.649 1.00 0.00 O ATOM 0 H GLY A 39 10.251 0.311 4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.729 -0.024 5.740 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.388 0.381 4.070 1.00 0.00 H new ATOM 591 N TYR A 40 7.633 -2.405 4.713 1.00 0.00 N ATOM 592 CA TYR A 40 7.856 -3.836 4.353 1.00 0.00 C ATOM 593 C TYR A 40 6.505 -4.530 4.248 1.00 0.00 C ATOM 594 O TYR A 40 5.485 -3.896 4.065 1.00 0.00 O ATOM 595 CB TYR A 40 8.687 -4.529 5.435 1.00 0.00 C ATOM 596 CG TYR A 40 7.904 -4.562 6.735 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.481 -3.367 7.337 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.604 -5.791 7.340 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.759 -3.403 8.535 1.00 0.00 C ATOM 600 CE2 TYR A 40 6.882 -5.824 8.540 1.00 0.00 C ATOM 601 CZ TYR A 40 6.460 -4.629 9.136 1.00 0.00 C ATOM 602 OH TYR A 40 5.746 -4.662 10.318 1.00 0.00 O ATOM 0 H TYR A 40 6.800 -2.230 5.275 1.00 0.00 H new ATOM 0 HA TYR A 40 8.389 -3.890 3.404 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.936 -5.543 5.123 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.629 -4.000 5.579 1.00 0.00 H new ATOM 0 HD1 TYR A 40 7.713 -2.419 6.875 1.00 0.00 H new ATOM 0 HD2 TYR A 40 7.930 -6.713 6.881 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.432 -2.482 8.996 1.00 0.00 H new ATOM 0 HE2 TYR A 40 6.651 -6.771 9.005 1.00 0.00 H new ATOM 0 HH TYR A 40 4.843 -5.000 10.145 1.00 0.00 H new ATOM 612 N CYS A 41 6.477 -5.825 4.379 1.00 0.00 N ATOM 613 CA CYS A 41 5.172 -6.537 4.299 1.00 0.00 C ATOM 614 C CYS A 41 4.825 -7.091 5.677 1.00 0.00 C ATOM 615 O CYS A 41 5.648 -7.682 6.350 1.00 0.00 O ATOM 616 CB CYS A 41 5.248 -7.677 3.278 1.00 0.00 C ATOM 617 SG CYS A 41 4.046 -7.358 1.957 1.00 0.00 S ATOM 0 H CYS A 41 7.292 -6.417 4.537 1.00 0.00 H new ATOM 0 HA CYS A 41 4.398 -5.840 3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.254 -7.747 2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.035 -8.631 3.760 1.00 0.00 H new ATOM 622 N TYR A 42 3.615 -6.896 6.107 1.00 0.00 N ATOM 623 CA TYR A 42 3.204 -7.394 7.443 1.00 0.00 C ATOM 624 C TYR A 42 2.515 -8.753 7.285 1.00 0.00 C ATOM 625 O TYR A 42 2.578 -9.361 6.237 1.00 0.00 O ATOM 626 CB TYR A 42 2.256 -6.380 8.059 1.00 0.00 C ATOM 627 CG TYR A 42 2.252 -6.509 9.567 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.459 -6.604 10.275 1.00 0.00 C ATOM 629 CD2 TYR A 42 1.034 -6.534 10.255 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.442 -6.724 11.673 1.00 0.00 C ATOM 631 CE2 TYR A 42 1.018 -6.654 11.650 1.00 0.00 C ATOM 632 CZ TYR A 42 2.222 -6.751 12.360 1.00 0.00 C ATOM 633 OH TYR A 42 2.204 -6.869 13.737 1.00 0.00 O ATOM 0 H TYR A 42 2.886 -6.409 5.586 1.00 0.00 H new ATOM 0 HA TYR A 42 4.070 -7.520 8.093 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.557 -5.372 7.775 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.249 -6.533 7.672 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.400 -6.585 9.745 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.105 -6.461 9.709 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.371 -6.796 12.220 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.077 -6.672 12.179 1.00 0.00 H new ATOM 0 HH TYR A 42 1.276 -6.871 14.053 1.00 0.00 H new ATOM 643 N ALA A 43 1.874 -9.236 8.324 1.00 0.00 N ATOM 644 CA ALA A 43 1.184 -10.567 8.257 1.00 0.00 C ATOM 645 C ALA A 43 0.671 -10.843 6.853 1.00 0.00 C ATOM 646 O ALA A 43 0.871 -11.909 6.308 1.00 0.00 O ATOM 647 CB ALA A 43 0.005 -10.575 9.229 1.00 0.00 C ATOM 0 H ALA A 43 1.798 -8.761 9.224 1.00 0.00 H new ATOM 0 HA ALA A 43 1.902 -11.342 8.526 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.498 -11.541 9.183 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.368 -10.403 10.242 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.697 -9.787 8.956 1.00 0.00 H new ATOM 653 N PHE A 44 0.013 -9.900 6.266 1.00 0.00 N ATOM 654 CA PHE A 44 -0.517 -10.119 4.891 1.00 0.00 C ATOM 655 C PHE A 44 -0.874 -8.785 4.227 1.00 0.00 C ATOM 656 O PHE A 44 -1.975 -8.603 3.748 1.00 0.00 O ATOM 657 CB PHE A 44 -1.769 -10.989 4.968 1.00 0.00 C ATOM 658 CG PHE A 44 -1.368 -12.426 5.171 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.909 -13.187 4.088 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.451 -12.996 6.441 1.00 0.00 C ATOM 661 CE1 PHE A 44 -0.533 -14.520 4.282 1.00 0.00 C ATOM 662 CE2 PHE A 44 -1.077 -14.328 6.638 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.617 -15.092 5.559 1.00 0.00 C ATOM 0 H PHE A 44 -0.185 -8.985 6.671 1.00 0.00 H new ATOM 0 HA PHE A 44 0.251 -10.612 4.296 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.405 -10.658 5.789 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.352 -10.888 4.052 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.846 -12.745 3.105 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.805 -12.407 7.274 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -0.178 -15.108 3.449 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.143 -14.768 7.622 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.327 -16.121 5.710 1.00 0.00 H new ATOM 673 N ALA A 45 0.043 -7.861 4.172 1.00 0.00 N ATOM 674 CA ALA A 45 -0.266 -6.559 3.511 1.00 0.00 C ATOM 675 C ALA A 45 1.029 -5.772 3.320 1.00 0.00 C ATOM 676 O ALA A 45 2.101 -6.236 3.655 1.00 0.00 O ATOM 677 CB ALA A 45 -1.249 -5.748 4.367 1.00 0.00 C ATOM 0 H ALA A 45 0.986 -7.947 4.552 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.725 -6.749 2.541 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.466 -4.801 3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.173 -6.312 4.492 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.807 -5.555 5.344 1.00 0.00 H new ATOM 683 N CYS A 46 0.947 -4.593 2.776 1.00 0.00 N ATOM 684 CA CYS A 46 2.185 -3.796 2.562 1.00 0.00 C ATOM 685 C CYS A 46 2.190 -2.585 3.497 1.00 0.00 C ATOM 686 O CYS A 46 1.523 -1.599 3.257 1.00 0.00 O ATOM 687 CB CYS A 46 2.243 -3.322 1.109 1.00 0.00 C ATOM 688 SG CYS A 46 3.721 -4.001 0.313 1.00 0.00 S ATOM 0 H CYS A 46 0.081 -4.148 2.471 1.00 0.00 H new ATOM 0 HA CYS A 46 3.054 -4.418 2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.349 -3.643 0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.264 -2.233 1.071 1.00 0.00 H new ATOM 693 N TRP A 47 2.941 -2.654 4.558 1.00 0.00 N ATOM 694 CA TRP A 47 2.998 -1.511 5.510 1.00 0.00 C ATOM 695 C TRP A 47 3.857 -0.389 4.908 1.00 0.00 C ATOM 696 O TRP A 47 5.047 -0.538 4.724 1.00 0.00 O ATOM 697 CB TRP A 47 3.620 -1.989 6.825 1.00 0.00 C ATOM 698 CG TRP A 47 3.103 -1.170 7.966 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.859 -0.709 8.986 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.741 -0.711 8.227 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.056 0.006 9.853 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.743 0.034 9.429 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.513 -0.865 7.547 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.580 0.606 9.938 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.662 -0.287 8.060 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.626 0.447 9.253 1.00 0.00 C ATOM 0 H TRP A 47 3.520 -3.455 4.809 1.00 0.00 H new ATOM 0 HA TRP A 47 1.993 -1.132 5.697 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.385 -3.041 6.986 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.706 -1.910 6.773 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.920 -0.873 9.104 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.392 0.458 10.703 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.476 -1.430 6.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 0.611 1.170 10.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.596 -0.409 7.532 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.531 0.890 9.642 1.00 0.00 H new ATOM 717 N CYS A 48 3.259 0.736 4.605 1.00 0.00 N ATOM 718 CA CYS A 48 4.042 1.869 4.021 1.00 0.00 C ATOM 719 C CYS A 48 3.991 3.058 4.988 1.00 0.00 C ATOM 720 O CYS A 48 2.943 3.618 5.238 1.00 0.00 O ATOM 721 CB CYS A 48 3.431 2.275 2.673 1.00 0.00 C ATOM 722 SG CYS A 48 4.403 1.559 1.323 1.00 0.00 S ATOM 0 H CYS A 48 2.264 0.919 4.736 1.00 0.00 H new ATOM 0 HA CYS A 48 5.077 1.563 3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.398 1.932 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.411 3.361 2.584 1.00 0.00 H new ATOM 727 N GLU A 49 5.114 3.440 5.544 1.00 0.00 N ATOM 728 CA GLU A 49 5.122 4.585 6.507 1.00 0.00 C ATOM 729 C GLU A 49 5.303 5.904 5.753 1.00 0.00 C ATOM 730 O GLU A 49 6.383 6.232 5.305 1.00 0.00 O ATOM 731 CB GLU A 49 6.272 4.406 7.503 1.00 0.00 C ATOM 732 CG GLU A 49 6.079 3.103 8.280 1.00 0.00 C ATOM 733 CD GLU A 49 7.142 2.095 7.845 1.00 0.00 C ATOM 734 OE1 GLU A 49 8.235 2.525 7.516 1.00 0.00 O ATOM 735 OE2 GLU A 49 6.845 0.911 7.844 1.00 0.00 O ATOM 0 H GLU A 49 6.023 3.010 5.374 1.00 0.00 H new ATOM 0 HA GLU A 49 4.172 4.607 7.042 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.225 4.388 6.974 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.305 5.250 8.191 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.155 3.290 9.351 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.083 2.701 8.097 1.00 0.00 H new ATOM 742 N GLY A 50 4.253 6.666 5.616 1.00 0.00 N ATOM 743 CA GLY A 50 4.366 7.964 4.899 1.00 0.00 C ATOM 744 C GLY A 50 2.979 8.411 4.430 1.00 0.00 C ATOM 745 O GLY A 50 2.056 8.524 5.210 1.00 0.00 O ATOM 0 H GLY A 50 3.322 6.445 5.970 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.800 8.718 5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.035 7.863 4.045 1.00 0.00 H new ATOM 749 N LEU A 51 2.827 8.669 3.160 1.00 0.00 N ATOM 750 CA LEU A 51 1.500 9.109 2.641 1.00 0.00 C ATOM 751 C LEU A 51 1.057 10.386 3.370 1.00 0.00 C ATOM 752 O LEU A 51 0.688 10.334 4.528 1.00 0.00 O ATOM 753 CB LEU A 51 0.456 8.013 2.891 1.00 0.00 C ATOM 754 CG LEU A 51 1.070 6.633 2.643 1.00 0.00 C ATOM 755 CD1 LEU A 51 -0.044 5.597 2.510 1.00 0.00 C ATOM 756 CD2 LEU A 51 1.891 6.663 1.350 1.00 0.00 C ATOM 0 H LEU A 51 3.564 8.594 2.459 1.00 0.00 H new ATOM 0 HA LEU A 51 1.586 9.302 1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.089 8.077 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.402 8.161 2.235 1.00 0.00 H new ATOM 0 HG LEU A 51 1.717 6.369 3.480 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.393 4.614 2.333 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.631 5.574 3.428 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.690 5.863 1.673 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.328 5.680 1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.244 6.927 0.514 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.686 7.403 1.441 1.00 0.00 H new ATOM 768 N PRO A 52 1.103 11.503 2.674 1.00 0.00 N ATOM 769 CA PRO A 52 0.704 12.785 3.259 1.00 0.00 C ATOM 770 C PRO A 52 -0.734 12.675 3.777 1.00 0.00 C ATOM 771 O PRO A 52 -1.378 11.655 3.626 1.00 0.00 O ATOM 772 CB PRO A 52 0.808 13.799 2.104 1.00 0.00 C ATOM 773 CG PRO A 52 1.347 13.032 0.859 1.00 0.00 C ATOM 774 CD PRO A 52 1.544 11.561 1.276 1.00 0.00 C ATOM 0 HA PRO A 52 1.326 13.085 4.102 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.166 14.240 1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.477 14.617 2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.644 13.105 0.029 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.288 13.464 0.519 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.957 10.890 0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.587 11.259 1.178 1.00 0.00 H new ATOM 782 N GLU A 53 -1.244 13.702 4.392 1.00 0.00 N ATOM 783 CA GLU A 53 -2.636 13.625 4.919 1.00 0.00 C ATOM 784 C GLU A 53 -3.634 13.715 3.763 1.00 0.00 C ATOM 785 O GLU A 53 -4.809 13.454 3.925 1.00 0.00 O ATOM 786 CB GLU A 53 -2.878 14.771 5.902 1.00 0.00 C ATOM 787 CG GLU A 53 -2.740 16.112 5.181 1.00 0.00 C ATOM 788 CD GLU A 53 -3.096 17.244 6.146 1.00 0.00 C ATOM 789 OE1 GLU A 53 -3.893 17.005 7.038 1.00 0.00 O ATOM 790 OE2 GLU A 53 -2.563 18.329 5.980 1.00 0.00 O ATOM 0 H GLU A 53 -0.763 14.587 4.553 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.772 12.674 5.435 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.873 14.683 6.338 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.164 14.714 6.723 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.721 16.238 4.815 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.397 16.140 4.312 1.00 0.00 H new ATOM 797 N SER A 54 -3.177 14.081 2.598 1.00 0.00 N ATOM 798 CA SER A 54 -4.105 14.188 1.433 1.00 0.00 C ATOM 799 C SER A 54 -3.970 12.945 0.538 1.00 0.00 C ATOM 800 O SER A 54 -4.258 12.986 -0.640 1.00 0.00 O ATOM 801 CB SER A 54 -3.751 15.435 0.626 1.00 0.00 C ATOM 802 OG SER A 54 -2.397 15.792 0.883 1.00 0.00 O ATOM 0 H SER A 54 -2.203 14.311 2.400 1.00 0.00 H new ATOM 0 HA SER A 54 -5.131 14.257 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 54 -3.894 15.246 -0.438 1.00 0.00 H new ATOM 0 HB3 SER A 54 -4.414 16.257 0.896 1.00 0.00 H new ATOM 0 HG SER A 54 -2.166 16.591 0.365 1.00 0.00 H new ATOM 808 N THR A 55 -3.535 11.838 1.088 1.00 0.00 N ATOM 809 CA THR A 55 -3.385 10.605 0.264 1.00 0.00 C ATOM 810 C THR A 55 -4.597 9.687 0.490 1.00 0.00 C ATOM 811 O THR A 55 -4.957 9.418 1.619 1.00 0.00 O ATOM 812 CB THR A 55 -2.118 9.874 0.694 1.00 0.00 C ATOM 813 OG1 THR A 55 -1.119 10.824 1.026 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.622 8.985 -0.447 1.00 0.00 C ATOM 0 H THR A 55 -3.279 11.738 2.070 1.00 0.00 H new ATOM 0 HA THR A 55 -3.323 10.873 -0.791 1.00 0.00 H new ATOM 0 HB THR A 55 -2.335 9.252 1.563 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.262 11.142 1.942 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.716 8.465 -0.135 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.391 8.255 -0.700 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.405 9.601 -1.320 1.00 0.00 H new ATOM 822 N PRO A 56 -5.194 9.232 -0.591 1.00 0.00 N ATOM 823 CA PRO A 56 -6.362 8.345 -0.518 1.00 0.00 C ATOM 824 C PRO A 56 -5.951 6.976 0.041 1.00 0.00 C ATOM 825 O PRO A 56 -5.484 6.118 -0.680 1.00 0.00 O ATOM 826 CB PRO A 56 -6.842 8.205 -1.971 1.00 0.00 C ATOM 827 CG PRO A 56 -5.827 8.969 -2.874 1.00 0.00 C ATOM 828 CD PRO A 56 -4.754 9.573 -1.949 1.00 0.00 C ATOM 0 HA PRO A 56 -7.140 8.738 0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -6.896 7.155 -2.258 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.844 8.618 -2.086 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.373 8.293 -3.599 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.331 9.752 -3.441 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.769 9.157 -2.162 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.680 10.652 -2.081 1.00 0.00 H new ATOM 836 N THR A 57 -6.122 6.764 1.319 1.00 0.00 N ATOM 837 CA THR A 57 -5.741 5.450 1.911 1.00 0.00 C ATOM 838 C THR A 57 -7.007 4.677 2.297 1.00 0.00 C ATOM 839 O THR A 57 -8.055 5.251 2.519 1.00 0.00 O ATOM 840 CB THR A 57 -4.880 5.677 3.161 1.00 0.00 C ATOM 841 OG1 THR A 57 -5.290 6.876 3.804 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.405 5.787 2.762 1.00 0.00 C ATOM 0 H THR A 57 -6.508 7.442 1.976 1.00 0.00 H new ATOM 0 HA THR A 57 -5.172 4.876 1.180 1.00 0.00 H new ATOM 0 HB THR A 57 -5.004 4.836 3.843 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.742 7.022 4.604 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.798 5.948 3.653 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.091 4.866 2.271 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.275 6.625 2.078 1.00 0.00 H new ATOM 850 N TYR A 58 -6.910 3.381 2.376 1.00 0.00 N ATOM 851 CA TYR A 58 -8.093 2.544 2.743 1.00 0.00 C ATOM 852 C TYR A 58 -8.822 3.154 3.955 1.00 0.00 C ATOM 853 O TYR A 58 -8.194 3.507 4.935 1.00 0.00 O ATOM 854 CB TYR A 58 -7.598 1.141 3.117 1.00 0.00 C ATOM 855 CG TYR A 58 -8.674 0.116 2.840 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.904 0.186 3.507 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.438 -0.907 1.917 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.897 -0.768 3.246 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.430 -1.858 1.659 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.658 -1.789 2.322 1.00 0.00 C ATOM 861 OH TYR A 58 -11.633 -2.729 2.065 1.00 0.00 O ATOM 0 H TYR A 58 -6.053 2.856 2.201 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.782 2.500 1.899 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.701 0.900 2.547 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.323 1.114 4.171 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.087 0.975 4.222 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.490 -0.963 1.403 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -11.846 -0.714 3.758 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.247 -2.648 0.946 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.640 -2.939 1.108 1.00 0.00 H new ATOM 871 N PRO A 59 -10.140 3.197 3.883 1.00 0.00 N ATOM 872 CA PRO A 59 -10.895 2.873 2.661 1.00 0.00 C ATOM 873 C PRO A 59 -10.846 4.056 1.686 1.00 0.00 C ATOM 874 O PRO A 59 -10.324 5.107 1.997 1.00 0.00 O ATOM 875 CB PRO A 59 -12.337 2.667 3.144 1.00 0.00 C ATOM 876 CG PRO A 59 -12.403 3.174 4.618 1.00 0.00 C ATOM 877 CD PRO A 59 -10.967 3.544 5.039 1.00 0.00 C ATOM 0 HA PRO A 59 -10.493 2.002 2.144 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -13.036 3.218 2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -12.616 1.615 3.085 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -13.062 4.039 4.698 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -12.809 2.402 5.272 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.886 4.604 5.280 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -10.659 2.991 5.926 1.00 0.00 H new ATOM 885 N LEU A 60 -11.404 3.899 0.518 1.00 0.00 N ATOM 886 CA LEU A 60 -11.406 5.021 -0.464 1.00 0.00 C ATOM 887 C LEU A 60 -12.810 5.647 -0.509 1.00 0.00 C ATOM 888 O LEU A 60 -13.784 5.004 -0.167 1.00 0.00 O ATOM 889 CB LEU A 60 -11.029 4.497 -1.852 1.00 0.00 C ATOM 890 CG LEU A 60 -9.836 3.549 -1.734 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.492 2.993 -3.114 1.00 0.00 C ATOM 892 CD2 LEU A 60 -8.629 4.312 -1.180 1.00 0.00 C ATOM 0 H LEU A 60 -11.859 3.043 0.200 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.678 5.773 -0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.877 3.977 -2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.782 5.329 -2.511 1.00 0.00 H new ATOM 0 HG LEU A 60 -10.089 2.729 -1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.641 2.317 -3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.350 2.451 -3.512 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.239 3.814 -3.784 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.778 3.636 -1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -8.376 5.131 -1.853 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.872 4.713 -0.196 1.00 0.00 H new ATOM 904 N PRO A 61 -12.869 6.890 -0.929 1.00 0.00 N ATOM 905 CA PRO A 61 -14.138 7.631 -1.027 1.00 0.00 C ATOM 906 C PRO A 61 -15.051 7.046 -2.118 1.00 0.00 C ATOM 907 O PRO A 61 -16.147 7.526 -2.333 1.00 0.00 O ATOM 908 CB PRO A 61 -13.728 9.064 -1.400 1.00 0.00 C ATOM 909 CG PRO A 61 -12.186 9.066 -1.623 1.00 0.00 C ATOM 910 CD PRO A 61 -11.675 7.645 -1.327 1.00 0.00 C ATOM 0 HA PRO A 61 -14.701 7.579 -0.095 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -14.246 9.389 -2.302 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -14.002 9.760 -0.607 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -11.947 9.354 -2.647 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.704 9.791 -0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -11.203 7.204 -2.205 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.928 7.651 -0.533 1.00 0.00 H new ATOM 918 N ASN A 62 -14.618 6.029 -2.808 1.00 0.00 N ATOM 919 CA ASN A 62 -15.479 5.447 -3.877 1.00 0.00 C ATOM 920 C ASN A 62 -14.972 4.054 -4.264 1.00 0.00 C ATOM 921 O ASN A 62 -14.621 3.805 -5.401 1.00 0.00 O ATOM 922 CB ASN A 62 -15.449 6.358 -5.105 1.00 0.00 C ATOM 923 CG ASN A 62 -16.878 6.735 -5.495 1.00 0.00 C ATOM 924 OD1 ASN A 62 -17.444 7.663 -4.952 1.00 0.00 O ATOM 925 ND2 ASN A 62 -17.491 6.051 -6.421 1.00 0.00 N ATOM 0 H ASN A 62 -13.712 5.577 -2.681 1.00 0.00 H new ATOM 0 HA ASN A 62 -16.500 5.362 -3.505 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -14.870 7.256 -4.890 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -14.956 5.852 -5.935 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -18.444 6.295 -6.689 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -17.017 5.272 -6.878 1.00 0.00 H new ATOM 932 N LYS A 63 -14.941 3.140 -3.334 1.00 0.00 N ATOM 933 CA LYS A 63 -14.470 1.759 -3.656 1.00 0.00 C ATOM 934 C LYS A 63 -15.664 0.795 -3.623 1.00 0.00 C ATOM 935 O LYS A 63 -16.805 1.210 -3.565 1.00 0.00 O ATOM 936 CB LYS A 63 -13.427 1.324 -2.628 1.00 0.00 C ATOM 937 CG LYS A 63 -13.985 1.528 -1.220 1.00 0.00 C ATOM 938 CD LYS A 63 -13.329 0.529 -0.268 1.00 0.00 C ATOM 939 CE LYS A 63 -13.987 -0.842 -0.438 1.00 0.00 C ATOM 940 NZ LYS A 63 -14.171 -1.472 0.901 1.00 0.00 N ATOM 0 H LYS A 63 -15.221 3.287 -2.364 1.00 0.00 H new ATOM 0 HA LYS A 63 -14.022 1.747 -4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -13.166 0.277 -2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.512 1.902 -2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -13.794 2.547 -0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -15.066 1.391 -1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.261 0.460 -0.475 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.433 0.869 0.762 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.950 -0.736 -0.938 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.368 -1.479 -1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.846 -2.259 0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.257 -1.832 1.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.538 -0.765 1.570 1.00 0.00 H new ATOM 954 N SER A 64 -15.414 -0.489 -3.667 1.00 0.00 N ATOM 955 CA SER A 64 -16.538 -1.472 -3.645 1.00 0.00 C ATOM 956 C SER A 64 -15.991 -2.893 -3.496 1.00 0.00 C ATOM 957 O SER A 64 -16.411 -3.797 -4.193 1.00 0.00 O ATOM 958 CB SER A 64 -17.313 -1.377 -4.957 1.00 0.00 C ATOM 959 OG SER A 64 -16.661 -2.172 -5.943 1.00 0.00 O ATOM 0 H SER A 64 -14.481 -0.898 -3.717 1.00 0.00 H new ATOM 0 HA SER A 64 -17.192 -1.246 -2.803 1.00 0.00 H new ATOM 0 HB2 SER A 64 -18.337 -1.721 -4.814 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.368 -0.340 -5.287 1.00 0.00 H new ATOM 0 HG SER A 64 -16.707 -3.116 -5.685 1.00 0.00 H new ATOM 965 N CYS A 65 -15.064 -3.112 -2.601 1.00 0.00 N ATOM 966 CA CYS A 65 -14.522 -4.483 -2.438 1.00 0.00 C ATOM 967 C CYS A 65 -15.417 -5.277 -1.488 1.00 0.00 C ATOM 968 O CYS A 65 -15.091 -6.422 -1.216 1.00 0.00 O ATOM 969 CB CYS A 65 -13.106 -4.420 -1.869 1.00 0.00 C ATOM 970 SG CYS A 65 -12.252 -5.960 -2.283 1.00 0.00 S ATOM 971 OXT CYS A 65 -16.416 -4.730 -1.051 1.00 0.00 O ATOM 0 H CYS A 65 -14.665 -2.405 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.495 -4.973 -3.411 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.569 -3.566 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -13.138 -4.283 -0.788 1.00 0.00 H new TER 976 CYS A 65