USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 403 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 22 CYS SG : rot 41:sc= -4.87! USER MOD Set 1.2: A 37 CYS SG : rot 134:sc= -0.208 USER MOD Set 1.3: A 47 CYS SG : rot -37:sc= -1.26! USER MOD Set 2.1: A 44 ASN : amide:sc= -1.7! C(o=-5.4!,f=-11!) USER MOD Set 2.2: A 46 GLN :FLIP amide:sc= -3.7! C(o=-12!,f=-5.4!) USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0.0778 USER MOD Set 3.2: A 30 LYS NZ :NH3+ -114:sc= -0.405! (180deg=-1.47!) USER MOD Set 4.1: A 8 TYR OH : rot 30:sc= 0 USER MOD Set 4.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 151:sc= -0.129 (180deg=-0.931) USER MOD Single : A 4 CYS SG : rot -25:sc= -0.722 USER MOD Single : A 5 LYS NZ :NH3+ 160:sc= -0.0235 (180deg=-0.267) USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= -2.51! (180deg=-3.32!) USER MOD Single : A 10 ASN : amide:sc= -1.49! C(o=-1.5!,f=-6.3!) USER MOD Single : A 14 SER OG : rot 180:sc=0.000771 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 63:sc= 0.599 USER MOD Single : A 17 GLN : amide:sc= -2.43! C(o=-2.4!,f=-3.9!) USER MOD Single : A 20 ASN : amide:sc=-0.000554 K(o=-0.00055,f=-0.7) USER MOD Single : A 21 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.43) USER MOD Single : A 23 ASN : amide:sc= -5.03! C(o=-5!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 93:sc= -0.427! USER MOD Single : A 27 LYS NZ :NH3+ -134:sc= -2.61! (180deg=-5.29!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -170:sc= -0.0272 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -159:sc= -0.0383 (180deg=-0.747) USER MOD Single : A 49 CYS SG : rot 118:sc= -1.5 USER MOD Single : A 52 CYS SG : rot 89:sc= -2.06! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -9.161 -2.415 14.750 1.00 1.00 N ATOM 2 CA ASP A 2 -10.418 -2.868 14.165 1.00 1.00 C ATOM 3 C ASP A 2 -10.327 -2.877 12.643 1.00 1.00 C ATOM 4 O ASP A 2 -10.935 -2.045 11.970 1.00 1.00 O ATOM 5 CB ASP A 2 -11.561 -1.949 14.604 1.00 1.00 C ATOM 6 CG ASP A 2 -11.264 -0.512 14.188 1.00 1.00 C ATOM 7 OD1 ASP A 2 -10.318 -0.316 13.443 1.00 1.00 O ATOM 8 OD2 ASP A 2 -11.987 0.369 14.619 1.00 1.00 O ATOM 0 HA ASP A 2 -10.614 -3.882 14.513 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -12.498 -2.280 14.155 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -11.688 -2.004 15.685 1.00 1.00 H new ATOM 13 N LYS A 3 -9.565 -3.825 12.106 1.00 1.00 N ATOM 14 CA LYS A 3 -9.403 -3.932 10.660 1.00 1.00 C ATOM 15 C LYS A 3 -8.796 -2.654 10.094 1.00 1.00 C ATOM 16 O LYS A 3 -9.216 -2.169 9.043 1.00 1.00 O ATOM 17 CB LYS A 3 -10.759 -4.193 10.002 1.00 1.00 C ATOM 18 CG LYS A 3 -11.472 -5.331 10.733 1.00 1.00 C ATOM 19 CD LYS A 3 -10.656 -6.618 10.598 1.00 1.00 C ATOM 20 CE LYS A 3 -11.539 -7.822 10.933 1.00 1.00 C ATOM 21 NZ LYS A 3 -12.613 -7.951 9.908 1.00 1.00 N ATOM 0 H LYS A 3 -9.054 -4.524 12.645 1.00 1.00 H new ATOM 0 HA LYS A 3 -8.731 -4.763 10.447 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -11.369 -3.290 10.031 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -10.622 -4.451 8.952 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -11.599 -5.078 11.786 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -12.469 -5.475 10.317 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -10.268 -6.710 9.584 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -9.796 -6.587 11.267 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -10.938 -8.731 10.961 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -11.979 -7.700 11.923 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -12.887 -8.950 9.816 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -13.439 -7.391 10.199 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -12.263 -7.603 8.993 1.00 1.00 H new ATOM 35 N CYS A 4 -7.805 -2.113 10.796 1.00 1.00 N ATOM 36 CA CYS A 4 -7.147 -0.891 10.352 1.00 1.00 C ATOM 37 C CYS A 4 -6.460 -1.110 9.008 1.00 1.00 C ATOM 38 O CYS A 4 -6.255 -0.167 8.243 1.00 1.00 O ATOM 39 CB CYS A 4 -6.112 -0.449 11.388 1.00 1.00 C ATOM 40 SG CYS A 4 -6.838 -0.541 13.044 1.00 1.00 S ATOM 0 H CYS A 4 -7.443 -2.499 11.668 1.00 1.00 H new ATOM 0 HA CYS A 4 -7.904 -0.115 10.239 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.229 -1.086 11.330 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.784 0.569 11.179 1.00 1.00 H new ATOM 0 HG CYS A 4 -8.131 -0.435 12.958 1.00 1.00 H new ATOM 45 N LYS A 5 -6.105 -2.360 8.728 1.00 1.00 N ATOM 46 CA LYS A 5 -5.436 -2.690 7.473 1.00 1.00 C ATOM 47 C LYS A 5 -6.443 -3.108 6.404 1.00 1.00 C ATOM 48 O LYS A 5 -7.344 -3.906 6.664 1.00 1.00 O ATOM 49 CB LYS A 5 -4.439 -3.830 7.692 1.00 1.00 C ATOM 50 CG LYS A 5 -3.484 -3.471 8.830 1.00 1.00 C ATOM 51 CD LYS A 5 -2.567 -2.329 8.387 1.00 1.00 C ATOM 52 CE LYS A 5 -1.357 -2.255 9.320 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.418 -3.367 9.003 1.00 1.00 N ATOM 0 H LYS A 5 -6.267 -3.155 9.346 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.911 -1.798 7.132 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.972 -4.751 7.929 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.876 -4.014 6.777 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.050 -3.175 9.714 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.890 -4.341 9.108 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.239 -2.490 7.360 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.111 -1.384 8.404 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.853 -1.295 9.205 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.680 -2.323 10.359 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.527 -3.140 9.373 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.760 -4.246 9.442 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.365 -3.493 7.972 1.00 1.00 H new ATOM 67 N LYS A 6 -6.273 -2.575 5.200 1.00 1.00 N ATOM 68 CA LYS A 6 -7.156 -2.911 4.089 1.00 1.00 C ATOM 69 C LYS A 6 -6.362 -2.917 2.789 1.00 1.00 C ATOM 70 O LYS A 6 -5.664 -1.953 2.474 1.00 1.00 O ATOM 71 CB LYS A 6 -8.307 -1.904 3.998 1.00 1.00 C ATOM 72 CG LYS A 6 -9.211 -2.050 5.226 1.00 1.00 C ATOM 73 CD LYS A 6 -10.528 -1.313 4.984 1.00 1.00 C ATOM 74 CE LYS A 6 -10.285 0.195 5.041 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.592 0.538 6.314 1.00 1.00 N ATOM 0 H LYS A 6 -5.535 -1.911 4.968 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.577 -3.902 4.258 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.913 -0.889 3.942 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.882 -2.074 3.088 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.404 -3.104 5.425 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.713 -1.645 6.107 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.939 -1.590 4.013 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.263 -1.603 5.735 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.681 0.509 4.190 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -11.233 0.730 4.975 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -10.073 1.342 6.765 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.615 -0.282 6.954 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.604 0.793 6.114 1.00 1.00 H new ATOM 89 N VAL A 7 -6.459 -4.014 2.049 1.00 1.00 N ATOM 90 CA VAL A 7 -5.737 -4.140 0.786 1.00 1.00 C ATOM 91 C VAL A 7 -6.534 -3.547 -0.374 1.00 1.00 C ATOM 92 O VAL A 7 -7.748 -3.726 -0.467 1.00 1.00 O ATOM 93 CB VAL A 7 -5.449 -5.614 0.501 1.00 1.00 C ATOM 94 CG1 VAL A 7 -6.768 -6.374 0.351 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.642 -5.731 -0.793 1.00 1.00 C ATOM 0 H VAL A 7 -7.026 -4.825 2.297 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.802 -3.587 0.878 1.00 1.00 H new ATOM 0 HB VAL A 7 -4.879 -6.040 1.327 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.561 -7.425 0.148 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.344 -6.289 1.273 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.340 -5.951 -0.475 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.435 -6.781 -0.999 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.213 -5.305 -1.618 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.702 -5.190 -0.686 1.00 1.00 H new ATOM 105 N TYR A 8 -5.833 -2.846 -1.261 1.00 1.00 N ATOM 106 CA TYR A 8 -6.475 -2.224 -2.413 1.00 1.00 C ATOM 107 C TYR A 8 -5.784 -2.657 -3.702 1.00 1.00 C ATOM 108 O TYR A 8 -4.940 -1.939 -4.237 1.00 1.00 O ATOM 109 CB TYR A 8 -6.421 -0.700 -2.289 1.00 1.00 C ATOM 110 CG TYR A 8 -7.473 -0.241 -1.305 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.765 0.062 -1.751 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.155 -0.120 0.053 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.739 0.486 -0.840 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.129 0.304 0.964 1.00 1.00 C ATOM 115 CZ TYR A 8 -9.421 0.606 0.519 1.00 1.00 C ATOM 116 OH TYR A 8 -10.382 1.025 1.418 1.00 1.00 O ATOM 0 H TYR A 8 -4.826 -2.695 -1.204 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.516 -2.544 -2.442 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -5.432 -0.386 -1.955 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -6.590 -0.238 -3.262 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -9.010 -0.032 -2.799 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.158 -0.354 0.397 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.735 0.721 -1.184 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.883 0.398 2.011 1.00 1.00 H new ATOM 0 HH TYR A 8 -11.268 0.747 1.103 1.00 1.00 H new ATOM 126 N GLU A 9 -6.147 -3.838 -4.193 1.00 1.00 N ATOM 127 CA GLU A 9 -5.578 -4.345 -5.437 1.00 1.00 C ATOM 128 C GLU A 9 -5.901 -3.407 -6.591 1.00 1.00 C ATOM 129 O GLU A 9 -6.721 -2.499 -6.456 1.00 1.00 O ATOM 130 CB GLU A 9 -6.129 -5.740 -5.735 1.00 1.00 C ATOM 131 CG GLU A 9 -5.761 -6.685 -4.589 1.00 1.00 C ATOM 132 CD GLU A 9 -6.765 -6.540 -3.451 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.682 -5.749 -3.592 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.600 -7.224 -2.453 1.00 1.00 O ATOM 0 H GLU A 9 -6.827 -4.458 -3.753 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.495 -4.403 -5.324 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.212 -5.698 -5.854 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -5.720 -6.112 -6.674 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -5.749 -7.715 -4.946 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -4.757 -6.461 -4.230 1.00 1.00 H new ATOM 141 N ASN A 10 -5.258 -3.639 -7.728 1.00 1.00 N ATOM 142 CA ASN A 10 -5.484 -2.805 -8.898 1.00 1.00 C ATOM 143 C ASN A 10 -5.024 -1.383 -8.617 1.00 1.00 C ATOM 144 O ASN A 10 -5.711 -0.421 -8.964 1.00 1.00 O ATOM 145 CB ASN A 10 -6.971 -2.801 -9.267 1.00 1.00 C ATOM 146 CG ASN A 10 -7.537 -4.212 -9.164 1.00 1.00 C ATOM 147 OD1 ASN A 10 -6.807 -5.155 -8.860 1.00 1.00 O ATOM 148 ND2 ASN A 10 -8.806 -4.414 -9.399 1.00 1.00 N ATOM 0 H ASN A 10 -4.582 -4.391 -7.863 1.00 1.00 H new ATOM 0 HA ASN A 10 -4.912 -3.211 -9.732 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.517 -2.132 -8.602 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.102 -2.421 -10.280 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.194 -5.355 -9.331 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.409 -3.631 -9.651 1.00 1.00 H new ATOM 155 N TYR A 11 -3.863 -1.250 -7.978 1.00 1.00 N ATOM 156 CA TYR A 11 -3.353 0.078 -7.656 1.00 1.00 C ATOM 157 C TYR A 11 -1.827 0.114 -7.513 1.00 1.00 C ATOM 158 O TYR A 11 -1.191 1.085 -7.921 1.00 1.00 O ATOM 159 CB TYR A 11 -4.000 0.576 -6.359 1.00 1.00 C ATOM 160 CG TYR A 11 -5.205 1.424 -6.693 1.00 1.00 C ATOM 161 CD1 TYR A 11 -5.063 2.806 -6.879 1.00 1.00 C ATOM 162 CD2 TYR A 11 -6.467 0.829 -6.816 1.00 1.00 C ATOM 163 CE1 TYR A 11 -6.181 3.590 -7.187 1.00 1.00 C ATOM 164 CE2 TYR A 11 -7.584 1.614 -7.124 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.442 2.995 -7.310 1.00 1.00 C ATOM 166 OH TYR A 11 -8.543 3.768 -7.614 1.00 1.00 O ATOM 0 H TYR A 11 -3.271 -2.026 -7.680 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.612 0.730 -8.490 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.297 -0.270 -5.740 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.281 1.157 -5.781 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.091 3.266 -6.785 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -6.578 -0.236 -6.673 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -6.071 4.655 -7.330 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -8.557 1.154 -7.218 1.00 1.00 H new ATOM 0 HH TYR A 11 -9.339 3.198 -7.663 1.00 1.00 H new ATOM 176 N PRO A 12 -1.227 -0.916 -6.976 1.00 1.00 N ATOM 177 CA PRO A 12 0.244 -0.985 -6.768 1.00 1.00 C ATOM 178 C PRO A 12 0.957 -0.896 -8.114 1.00 1.00 C ATOM 179 O PRO A 12 0.469 -1.427 -9.113 1.00 1.00 O ATOM 180 CB PRO A 12 0.454 -2.366 -6.115 1.00 1.00 C ATOM 181 CG PRO A 12 -0.891 -2.778 -5.582 1.00 1.00 C ATOM 182 CD PRO A 12 -1.932 -2.149 -6.511 1.00 1.00 C ATOM 0 HA PRO A 12 0.639 -0.175 -6.155 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.825 -3.089 -6.841 1.00 1.00 H new ATOM 0 HB3 PRO A 12 1.192 -2.312 -5.314 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.988 -3.864 -5.568 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.025 -2.433 -4.557 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.191 -2.808 -7.340 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -2.859 -1.916 -5.987 1.00 1.00 H new ATOM 190 N VAL A 13 2.089 -0.203 -8.152 1.00 1.00 N ATOM 191 CA VAL A 13 2.833 -0.060 -9.400 1.00 1.00 C ATOM 192 C VAL A 13 4.328 -0.256 -9.185 1.00 1.00 C ATOM 193 O VAL A 13 4.828 -0.117 -8.069 1.00 1.00 O ATOM 194 CB VAL A 13 2.597 1.336 -9.975 1.00 1.00 C ATOM 195 CG1 VAL A 13 3.222 1.436 -11.366 1.00 1.00 C ATOM 196 CG2 VAL A 13 1.095 1.604 -10.069 1.00 1.00 C ATOM 0 H VAL A 13 2.508 0.263 -7.347 1.00 1.00 H new ATOM 0 HA VAL A 13 2.479 -0.825 -10.091 1.00 1.00 H new ATOM 0 HB VAL A 13 3.058 2.076 -9.320 1.00 1.00 H new ATOM 0 HG11 VAL A 13 3.051 2.433 -11.771 1.00 1.00 H new ATOM 0 HG12 VAL A 13 4.294 1.252 -11.297 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.768 0.695 -12.023 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.928 2.600 -10.479 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.633 0.861 -10.720 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.651 1.542 -9.075 1.00 1.00 H new ATOM 206 N SER A 14 5.041 -0.560 -10.265 1.00 1.00 N ATOM 207 CA SER A 14 6.484 -0.731 -10.181 1.00 1.00 C ATOM 208 C SER A 14 7.081 0.427 -9.393 1.00 1.00 C ATOM 209 O SER A 14 8.118 0.287 -8.745 1.00 1.00 O ATOM 210 CB SER A 14 7.090 -0.773 -11.584 1.00 1.00 C ATOM 211 OG SER A 14 6.435 -1.775 -12.351 1.00 1.00 O ATOM 0 H SER A 14 4.648 -0.691 -11.197 1.00 1.00 H new ATOM 0 HA SER A 14 6.708 -1.670 -9.675 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.984 0.198 -12.067 1.00 1.00 H new ATOM 0 HB3 SER A 14 8.158 -0.984 -11.525 1.00 1.00 H new ATOM 0 HG SER A 14 6.821 -1.802 -13.251 1.00 1.00 H new ATOM 217 N LYS A 15 6.404 1.572 -9.448 1.00 1.00 N ATOM 218 CA LYS A 15 6.861 2.759 -8.736 1.00 1.00 C ATOM 219 C LYS A 15 6.644 2.584 -7.238 1.00 1.00 C ATOM 220 O LYS A 15 7.352 3.176 -6.424 1.00 1.00 O ATOM 221 CB LYS A 15 6.093 3.993 -9.224 1.00 1.00 C ATOM 222 CG LYS A 15 6.400 4.239 -10.702 1.00 1.00 C ATOM 223 CD LYS A 15 5.716 5.532 -11.157 1.00 1.00 C ATOM 224 CE LYS A 15 5.896 5.703 -12.667 1.00 1.00 C ATOM 225 NZ LYS A 15 5.085 6.862 -13.136 1.00 1.00 N ATOM 0 H LYS A 15 5.541 1.701 -9.976 1.00 1.00 H new ATOM 0 HA LYS A 15 7.924 2.897 -8.932 1.00 1.00 H new ATOM 0 HB2 LYS A 15 5.022 3.846 -9.085 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.374 4.865 -8.634 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.477 4.312 -10.854 1.00 1.00 H new ATOM 0 HG3 LYS A 15 6.050 3.399 -11.302 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.655 5.501 -10.908 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.143 6.386 -10.631 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.948 5.863 -12.903 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.587 4.796 -13.186 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.207 6.979 -14.162 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 4.081 6.692 -12.924 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 5.400 7.726 -12.650 1.00 1.00 H new ATOM 239 N CYS A 16 5.660 1.763 -6.883 1.00 1.00 N ATOM 240 CA CYS A 16 5.349 1.525 -5.480 1.00 1.00 C ATOM 241 C CYS A 16 6.498 0.787 -4.803 1.00 1.00 C ATOM 242 O CYS A 16 6.611 0.785 -3.577 1.00 1.00 O ATOM 243 CB CYS A 16 4.059 0.708 -5.359 1.00 1.00 C ATOM 244 SG CYS A 16 2.657 1.719 -5.896 1.00 1.00 S ATOM 0 H CYS A 16 5.070 1.256 -7.542 1.00 1.00 H new ATOM 0 HA CYS A 16 5.208 2.486 -4.985 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.127 -0.193 -5.969 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.915 0.385 -4.328 1.00 1.00 H new ATOM 0 HG CYS A 16 2.799 2.027 -7.151 1.00 1.00 H new ATOM 249 N GLN A 17 7.353 0.166 -5.610 1.00 1.00 N ATOM 250 CA GLN A 17 8.504 -0.548 -5.073 1.00 1.00 C ATOM 251 C GLN A 17 9.245 0.335 -4.077 1.00 1.00 C ATOM 252 O GLN A 17 10.170 -0.111 -3.399 1.00 1.00 O ATOM 253 CB GLN A 17 9.448 -0.949 -6.211 1.00 1.00 C ATOM 254 CG GLN A 17 10.105 0.304 -6.791 1.00 1.00 C ATOM 255 CD GLN A 17 10.760 -0.021 -8.130 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.214 -0.793 -8.919 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.907 0.524 -8.433 1.00 1.00 N ATOM 0 H GLN A 17 7.272 0.143 -6.626 1.00 1.00 H new ATOM 0 HA GLN A 17 8.156 -1.447 -4.564 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.210 -1.635 -5.841 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.895 -1.476 -6.988 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.359 1.088 -6.923 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.851 0.688 -6.096 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.357 1.163 -7.778 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.353 0.311 -9.325 1.00 1.00 H new ATOM 266 N LEU A 18 8.823 1.595 -3.994 1.00 1.00 N ATOM 267 CA LEU A 18 9.436 2.539 -3.067 1.00 1.00 C ATOM 268 C LEU A 18 8.481 2.853 -1.922 1.00 1.00 C ATOM 269 O LEU A 18 7.440 3.477 -2.125 1.00 1.00 O ATOM 270 CB LEU A 18 9.796 3.837 -3.799 1.00 1.00 C ATOM 271 CG LEU A 18 10.674 3.519 -5.010 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.979 4.810 -5.772 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.985 2.888 -4.534 1.00 1.00 C ATOM 0 H LEU A 18 8.064 1.983 -4.554 1.00 1.00 H new ATOM 0 HA LEU A 18 10.342 2.087 -2.664 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.889 4.349 -4.120 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.321 4.513 -3.124 1.00 1.00 H new ATOM 0 HG LEU A 18 10.151 2.824 -5.667 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.605 4.584 -6.635 1.00 1.00 H new ATOM 0 HD12 LEU A 18 10.046 5.263 -6.109 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.503 5.505 -5.116 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.613 2.660 -5.395 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.507 3.585 -3.878 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.770 1.969 -3.989 1.00 1.00 H new ATOM 285 N ALA A 19 8.838 2.412 -0.720 1.00 1.00 N ATOM 286 CA ALA A 19 8.001 2.656 0.448 1.00 1.00 C ATOM 287 C ALA A 19 7.559 4.114 0.492 1.00 1.00 C ATOM 288 O ALA A 19 6.629 4.470 1.215 1.00 1.00 O ATOM 289 CB ALA A 19 8.769 2.310 1.724 1.00 1.00 C ATOM 0 H ALA A 19 9.693 1.889 -0.530 1.00 1.00 H new ATOM 0 HA ALA A 19 7.116 2.023 0.378 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.136 2.496 2.591 1.00 1.00 H new ATOM 0 HB2 ALA A 19 9.056 1.259 1.702 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.664 2.929 1.789 1.00 1.00 H new ATOM 295 N ASN A 20 8.227 4.953 -0.292 1.00 1.00 N ATOM 296 CA ASN A 20 7.895 6.372 -0.332 1.00 1.00 C ATOM 297 C ASN A 20 6.698 6.601 -1.246 1.00 1.00 C ATOM 298 O ASN A 20 5.741 7.282 -0.878 1.00 1.00 O ATOM 299 CB ASN A 20 9.095 7.178 -0.836 1.00 1.00 C ATOM 300 CG ASN A 20 10.240 7.089 0.167 1.00 1.00 C ATOM 301 OD1 ASN A 20 10.016 7.165 1.376 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.462 6.932 -0.264 1.00 1.00 N ATOM 0 H ASN A 20 8.996 4.678 -0.904 1.00 1.00 H new ATOM 0 HA ASN A 20 7.643 6.703 0.675 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.419 6.797 -1.805 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.809 8.219 -0.982 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.233 6.872 0.401 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.645 6.869 -1.265 1.00 1.00 H new ATOM 309 N GLN A 21 6.755 6.014 -2.437 1.00 1.00 N ATOM 310 CA GLN A 21 5.664 6.139 -3.396 1.00 1.00 C ATOM 311 C GLN A 21 4.389 5.519 -2.832 1.00 1.00 C ATOM 312 O GLN A 21 3.288 6.020 -3.058 1.00 1.00 O ATOM 313 CB GLN A 21 6.037 5.431 -4.699 1.00 1.00 C ATOM 314 CG GLN A 21 7.156 6.202 -5.402 1.00 1.00 C ATOM 315 CD GLN A 21 6.622 7.533 -5.920 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.563 7.576 -6.547 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.296 8.626 -5.694 1.00 1.00 N ATOM 0 H GLN A 21 7.541 5.450 -2.760 1.00 1.00 H new ATOM 0 HA GLN A 21 5.490 7.197 -3.590 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.360 4.411 -4.490 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.165 5.362 -5.350 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.980 6.375 -4.710 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.552 5.612 -6.229 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.173 8.586 -5.174 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.947 9.521 -6.037 1.00 1.00 H new ATOM 326 N CYS A 22 4.553 4.419 -2.106 1.00 1.00 N ATOM 327 CA CYS A 22 3.416 3.704 -1.530 1.00 1.00 C ATOM 328 C CYS A 22 2.546 4.622 -0.675 1.00 1.00 C ATOM 329 O CYS A 22 1.354 4.781 -0.937 1.00 1.00 O ATOM 330 CB CYS A 22 3.918 2.548 -0.667 1.00 1.00 C ATOM 331 SG CYS A 22 5.274 1.706 -1.521 1.00 1.00 S ATOM 0 H CYS A 22 5.461 4.002 -1.901 1.00 1.00 H new ATOM 0 HA CYS A 22 2.811 3.328 -2.354 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.258 2.922 0.299 1.00 1.00 H new ATOM 0 HB3 CYS A 22 3.107 1.847 -0.470 1.00 1.00 H new ATOM 0 HG CYS A 22 6.047 2.588 -2.083 1.00 1.00 H new ATOM 336 N ASN A 23 3.142 5.204 0.360 1.00 1.00 N ATOM 337 CA ASN A 23 2.394 6.059 1.278 1.00 1.00 C ATOM 338 C ASN A 23 1.929 7.345 0.597 1.00 1.00 C ATOM 339 O ASN A 23 0.803 7.794 0.809 1.00 1.00 O ATOM 340 CB ASN A 23 3.260 6.402 2.492 1.00 1.00 C ATOM 341 CG ASN A 23 4.260 7.496 2.135 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.888 7.444 1.077 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.451 8.488 2.961 1.00 1.00 N ATOM 0 H ASN A 23 4.132 5.102 0.584 1.00 1.00 H new ATOM 0 HA ASN A 23 1.509 5.509 1.599 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.628 6.732 3.317 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.790 5.512 2.833 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.121 9.222 2.731 1.00 1.00 H new ATOM 0 HD22 ASN A 23 3.930 8.530 3.837 1.00 1.00 H new ATOM 350 N TYR A 24 2.798 7.938 -0.214 1.00 1.00 N ATOM 351 CA TYR A 24 2.449 9.170 -0.916 1.00 1.00 C ATOM 352 C TYR A 24 1.340 8.920 -1.934 1.00 1.00 C ATOM 353 O TYR A 24 0.328 9.620 -1.950 1.00 1.00 O ATOM 354 CB TYR A 24 3.677 9.728 -1.631 1.00 1.00 C ATOM 355 CG TYR A 24 4.346 10.761 -0.755 1.00 1.00 C ATOM 356 CD1 TYR A 24 3.963 12.104 -0.841 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.347 10.373 0.144 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.583 13.061 -0.028 1.00 1.00 C ATOM 359 CE2 TYR A 24 5.966 11.330 0.957 1.00 1.00 C ATOM 360 CZ TYR A 24 5.583 12.675 0.870 1.00 1.00 C ATOM 361 OH TYR A 24 6.193 13.619 1.673 1.00 1.00 O ATOM 0 H TYR A 24 3.739 7.592 -0.401 1.00 1.00 H new ATOM 0 HA TYR A 24 2.093 9.891 -0.180 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.375 8.923 -1.859 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.385 10.176 -2.581 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.190 12.402 -1.534 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.641 9.336 0.210 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.289 14.098 -0.095 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.738 11.032 1.651 1.00 1.00 H new ATOM 0 HH TYR A 24 6.864 13.183 2.239 1.00 1.00 H new ATOM 371 N ASP A 25 1.541 7.920 -2.785 1.00 1.00 N ATOM 372 CA ASP A 25 0.556 7.589 -3.809 1.00 1.00 C ATOM 373 C ASP A 25 -0.761 7.141 -3.180 1.00 1.00 C ATOM 374 O ASP A 25 -1.835 7.563 -3.608 1.00 1.00 O ATOM 375 CB ASP A 25 1.096 6.475 -4.705 1.00 1.00 C ATOM 376 CG ASP A 25 2.376 6.933 -5.395 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.676 8.112 -5.319 1.00 1.00 O ATOM 378 OD2 ASP A 25 3.037 6.098 -5.989 1.00 1.00 O ATOM 0 H ASP A 25 2.371 7.328 -2.787 1.00 1.00 H new ATOM 0 HA ASP A 25 0.369 8.484 -4.403 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.293 5.583 -4.111 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.349 6.203 -5.451 1.00 1.00 H new ATOM 383 N CYS A 26 -0.674 6.287 -2.166 1.00 1.00 N ATOM 384 CA CYS A 26 -1.871 5.803 -1.491 1.00 1.00 C ATOM 385 C CYS A 26 -2.651 6.970 -0.892 1.00 1.00 C ATOM 386 O CYS A 26 -3.879 7.016 -0.973 1.00 1.00 O ATOM 387 CB CYS A 26 -1.485 4.814 -0.389 1.00 1.00 C ATOM 388 SG CYS A 26 -0.860 3.291 -1.139 1.00 1.00 S ATOM 0 H CYS A 26 0.203 5.919 -1.797 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.503 5.297 -2.221 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.725 5.252 0.258 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.350 4.595 0.238 1.00 1.00 H new ATOM 0 HG CYS A 26 0.434 3.357 -1.240 1.00 1.00 H new ATOM 393 N LYS A 27 -1.930 7.916 -0.299 1.00 1.00 N ATOM 394 CA LYS A 27 -2.567 9.092 0.280 1.00 1.00 C ATOM 395 C LYS A 27 -3.370 9.827 -0.788 1.00 1.00 C ATOM 396 O LYS A 27 -4.491 10.272 -0.545 1.00 1.00 O ATOM 397 CB LYS A 27 -1.503 10.027 0.860 1.00 1.00 C ATOM 398 CG LYS A 27 -1.066 9.514 2.235 1.00 1.00 C ATOM 399 CD LYS A 27 0.276 10.143 2.614 1.00 1.00 C ATOM 400 CE LYS A 27 0.125 11.664 2.684 1.00 1.00 C ATOM 401 NZ LYS A 27 0.188 12.232 1.308 1.00 1.00 N ATOM 0 H LYS A 27 -0.914 7.892 -0.207 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.239 8.775 1.077 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.645 10.079 0.190 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.901 11.038 0.947 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.819 9.761 2.983 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.978 8.428 2.218 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.613 9.756 3.576 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.035 9.876 1.879 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.823 11.925 3.154 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.915 12.091 3.302 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.821 13.057 1.302 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.552 11.512 0.652 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.764 12.524 1.009 1.00 1.00 H new ATOM 415 N LEU A 28 -2.778 9.952 -1.971 1.00 1.00 N ATOM 416 CA LEU A 28 -3.434 10.625 -3.087 1.00 1.00 C ATOM 417 C LEU A 28 -4.580 9.785 -3.641 1.00 1.00 C ATOM 418 O LEU A 28 -5.563 10.320 -4.153 1.00 1.00 O ATOM 419 CB LEU A 28 -2.422 10.872 -4.209 1.00 1.00 C ATOM 420 CG LEU A 28 -1.296 11.772 -3.697 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.147 11.775 -4.706 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.820 13.201 -3.522 1.00 1.00 C ATOM 0 H LEU A 28 -1.846 9.596 -2.182 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.833 11.570 -2.719 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.013 9.924 -4.558 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.916 11.339 -5.061 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.940 11.395 -2.738 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.656 12.416 -4.342 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.229 10.760 -4.832 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.505 12.151 -5.664 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.017 13.841 -3.157 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.177 13.578 -4.481 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.640 13.203 -2.804 1.00 1.00 H new ATOM 434 N ASP A 29 -4.430 8.466 -3.570 1.00 1.00 N ATOM 435 CA ASP A 29 -5.440 7.562 -4.111 1.00 1.00 C ATOM 436 C ASP A 29 -6.410 7.042 -3.050 1.00 1.00 C ATOM 437 O ASP A 29 -7.618 7.252 -3.151 1.00 1.00 O ATOM 438 CB ASP A 29 -4.749 6.367 -4.768 1.00 1.00 C ATOM 439 CG ASP A 29 -3.963 6.821 -5.991 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.176 7.940 -6.426 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.158 6.043 -6.476 1.00 1.00 O ATOM 0 H ASP A 29 -3.626 8.002 -3.147 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.021 8.134 -4.834 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.080 5.887 -4.054 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.491 5.623 -5.059 1.00 1.00 H new ATOM 446 N LYS A 30 -5.889 6.319 -2.065 1.00 1.00 N ATOM 447 CA LYS A 30 -6.747 5.725 -1.041 1.00 1.00 C ATOM 448 C LYS A 30 -6.702 6.481 0.286 1.00 1.00 C ATOM 449 O LYS A 30 -7.159 5.971 1.308 1.00 1.00 O ATOM 450 CB LYS A 30 -6.328 4.272 -0.825 1.00 1.00 C ATOM 451 CG LYS A 30 -6.215 3.578 -2.185 1.00 1.00 C ATOM 452 CD LYS A 30 -7.527 3.741 -2.954 1.00 1.00 C ATOM 453 CE LYS A 30 -7.604 2.686 -4.058 1.00 1.00 C ATOM 454 NZ LYS A 30 -8.760 2.982 -4.950 1.00 1.00 N ATOM 0 H LYS A 30 -4.893 6.131 -1.952 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.775 5.783 -1.398 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.374 4.230 -0.300 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -7.059 3.759 -0.200 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.391 4.006 -2.756 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.991 2.520 -2.047 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -8.374 3.636 -2.276 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.586 4.740 -3.386 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.679 2.680 -4.634 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.714 1.694 -3.620 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -9.470 2.227 -4.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -9.185 3.891 -4.677 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.433 3.034 -5.936 1.00 1.00 H new ATOM 468 N HIS A 31 -6.174 7.696 0.267 1.00 1.00 N ATOM 469 CA HIS A 31 -6.119 8.506 1.480 1.00 1.00 C ATOM 470 C HIS A 31 -5.555 7.708 2.655 1.00 1.00 C ATOM 471 O HIS A 31 -5.879 7.981 3.812 1.00 1.00 O ATOM 472 CB HIS A 31 -7.526 8.994 1.829 1.00 1.00 C ATOM 473 CG HIS A 31 -8.202 9.510 0.587 1.00 1.00 C ATOM 474 ND1 HIS A 31 -7.920 10.760 0.056 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.150 8.959 -0.240 1.00 1.00 C ATOM 476 CE1 HIS A 31 -8.684 10.917 -1.041 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.452 9.849 -1.267 1.00 1.00 N ATOM 0 H HIS A 31 -5.781 8.141 -0.563 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.460 9.354 1.294 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.108 8.180 2.261 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.473 9.782 2.581 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.594 7.983 -0.113 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -8.676 11.800 -1.663 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -10.117 9.714 -2.028 1.00 1.00 H new ATOM 485 N ALA A 32 -4.705 6.731 2.358 1.00 1.00 N ATOM 486 CA ALA A 32 -4.091 5.928 3.410 1.00 1.00 C ATOM 487 C ALA A 32 -3.166 6.799 4.251 1.00 1.00 C ATOM 488 O ALA A 32 -2.667 7.819 3.778 1.00 1.00 O ATOM 489 CB ALA A 32 -3.296 4.773 2.796 1.00 1.00 C ATOM 0 H ALA A 32 -4.428 6.478 1.410 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.877 5.519 4.045 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.842 4.181 3.591 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.964 4.142 2.210 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.514 5.172 2.150 1.00 1.00 H new ATOM 495 N ARG A 33 -2.941 6.400 5.499 1.00 1.00 N ATOM 496 CA ARG A 33 -2.086 7.180 6.391 1.00 1.00 C ATOM 497 C ARG A 33 -0.611 6.973 6.067 1.00 1.00 C ATOM 498 O ARG A 33 0.152 7.935 5.970 1.00 1.00 O ATOM 499 CB ARG A 33 -2.337 6.780 7.844 1.00 1.00 C ATOM 500 CG ARG A 33 -3.828 6.913 8.158 1.00 1.00 C ATOM 501 CD ARG A 33 -4.183 8.392 8.332 1.00 1.00 C ATOM 502 NE ARG A 33 -5.527 8.528 8.881 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.598 8.218 8.158 1.00 1.00 C ATOM 504 NH1 ARG A 33 -6.458 7.784 6.935 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.792 8.347 8.670 1.00 1.00 N ATOM 0 H ARG A 33 -3.332 5.554 5.913 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.332 8.232 6.246 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.009 5.754 8.012 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.755 7.414 8.513 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.420 6.478 7.353 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.070 6.361 9.066 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.462 8.871 8.995 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.122 8.903 7.371 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.647 8.867 9.836 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.526 7.683 6.533 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.281 7.546 6.381 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.903 8.686 9.626 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.614 8.109 8.114 1.00 1.00 H new ATOM 519 N SER A 34 -0.208 5.715 5.923 1.00 1.00 N ATOM 520 CA SER A 34 1.188 5.402 5.644 1.00 1.00 C ATOM 521 C SER A 34 1.331 4.476 4.438 1.00 1.00 C ATOM 522 O SER A 34 2.444 4.160 4.018 1.00 1.00 O ATOM 523 CB SER A 34 1.808 4.735 6.868 1.00 1.00 C ATOM 524 OG SER A 34 2.273 5.734 7.764 1.00 1.00 O ATOM 0 H SER A 34 -0.821 4.903 5.994 1.00 1.00 H new ATOM 0 HA SER A 34 1.703 6.335 5.414 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.072 4.101 7.363 1.00 1.00 H new ATOM 0 HB3 SER A 34 2.633 4.090 6.566 1.00 1.00 H new ATOM 0 HG SER A 34 2.809 5.316 8.470 1.00 1.00 H new ATOM 530 N GLY A 35 0.206 4.043 3.881 1.00 1.00 N ATOM 531 CA GLY A 35 0.237 3.162 2.720 1.00 1.00 C ATOM 532 C GLY A 35 1.519 2.334 2.695 1.00 1.00 C ATOM 533 O GLY A 35 2.589 2.840 2.357 1.00 1.00 O ATOM 0 H GLY A 35 -0.729 4.284 4.210 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.628 2.499 2.739 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.165 3.754 1.808 1.00 1.00 H new ATOM 537 N GLU A 36 1.401 1.058 3.049 1.00 1.00 N ATOM 538 CA GLU A 36 2.558 0.167 3.061 1.00 1.00 C ATOM 539 C GLU A 36 2.400 -0.907 1.991 1.00 1.00 C ATOM 540 O GLU A 36 1.354 -1.549 1.891 1.00 1.00 O ATOM 541 CB GLU A 36 2.709 -0.487 4.438 1.00 1.00 C ATOM 542 CG GLU A 36 3.032 0.586 5.480 1.00 1.00 C ATOM 543 CD GLU A 36 1.746 1.238 5.976 1.00 1.00 C ATOM 544 OE1 GLU A 36 0.715 1.007 5.366 1.00 1.00 O ATOM 545 OE2 GLU A 36 1.810 1.958 6.958 1.00 1.00 O ATOM 0 H GLU A 36 0.524 0.620 3.329 1.00 1.00 H new ATOM 0 HA GLU A 36 3.453 0.752 2.849 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.790 -1.007 4.708 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.502 -1.235 4.412 1.00 1.00 H new ATOM 0 HG2 GLU A 36 3.570 0.141 6.317 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.687 1.341 5.045 1.00 1.00 H new ATOM 552 N CYS A 37 3.441 -1.090 1.185 1.00 1.00 N ATOM 553 CA CYS A 37 3.407 -2.089 0.121 1.00 1.00 C ATOM 554 C CYS A 37 4.262 -3.304 0.469 1.00 1.00 C ATOM 555 O CYS A 37 5.403 -3.169 0.914 1.00 1.00 O ATOM 556 CB CYS A 37 3.917 -1.469 -1.179 1.00 1.00 C ATOM 557 SG CYS A 37 2.636 -0.404 -1.887 1.00 1.00 S ATOM 0 H CYS A 37 4.313 -0.564 1.247 1.00 1.00 H new ATOM 0 HA CYS A 37 2.375 -2.419 0.002 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.821 -0.890 -0.988 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.185 -2.253 -1.887 1.00 1.00 H new ATOM 0 HG CYS A 37 3.163 0.728 -2.247 1.00 1.00 H new ATOM 562 N PHE A 38 3.703 -4.491 0.253 1.00 1.00 N ATOM 563 CA PHE A 38 4.419 -5.729 0.540 1.00 1.00 C ATOM 564 C PHE A 38 4.446 -6.623 -0.694 1.00 1.00 C ATOM 565 O PHE A 38 3.652 -6.444 -1.619 1.00 1.00 O ATOM 566 CB PHE A 38 3.745 -6.474 1.694 1.00 1.00 C ATOM 567 CG PHE A 38 3.679 -5.577 2.906 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.570 -4.745 3.099 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.726 -5.576 3.834 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.509 -3.911 4.221 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.664 -4.742 4.957 1.00 1.00 C ATOM 572 CZ PHE A 38 3.555 -3.909 5.151 1.00 1.00 C ATOM 0 H PHE A 38 2.762 -4.621 -0.118 1.00 1.00 H new ATOM 0 HA PHE A 38 5.441 -5.477 0.822 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.741 -6.784 1.403 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.302 -7.380 1.930 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.762 -4.747 2.382 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.581 -6.218 3.684 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.654 -3.268 4.369 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.472 -4.741 5.674 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.507 -3.266 6.017 1.00 1.00 H new ATOM 582 N TYR A 39 5.359 -7.588 -0.702 1.00 1.00 N ATOM 583 CA TYR A 39 5.471 -8.509 -1.827 1.00 1.00 C ATOM 584 C TYR A 39 4.722 -9.804 -1.532 1.00 1.00 C ATOM 585 O TYR A 39 4.933 -10.429 -0.493 1.00 1.00 O ATOM 586 CB TYR A 39 6.944 -8.820 -2.105 1.00 1.00 C ATOM 587 CG TYR A 39 7.740 -7.537 -2.097 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.124 -6.959 -0.882 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.094 -6.926 -3.307 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.862 -5.770 -0.875 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.831 -5.736 -3.299 1.00 1.00 C ATOM 592 CZ TYR A 39 9.216 -5.158 -2.084 1.00 1.00 C ATOM 593 OH TYR A 39 9.943 -3.986 -2.078 1.00 1.00 O ATOM 0 H TYR A 39 6.027 -7.752 0.051 1.00 1.00 H new ATOM 0 HA TYR A 39 5.029 -8.037 -2.705 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.331 -9.505 -1.350 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.046 -9.318 -3.069 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.851 -7.430 0.050 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.799 -7.373 -4.245 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.159 -5.324 0.063 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.103 -5.263 -4.231 1.00 1.00 H new ATOM 0 HH TYR A 39 10.104 -3.696 -3.000 1.00 1.00 H new ATOM 603 N ASP A 40 3.847 -10.199 -2.450 1.00 1.00 N ATOM 604 CA ASP A 40 3.070 -11.421 -2.274 1.00 1.00 C ATOM 605 C ASP A 40 3.710 -12.577 -3.036 1.00 1.00 C ATOM 606 O ASP A 40 4.770 -12.423 -3.642 1.00 1.00 O ATOM 607 CB ASP A 40 1.641 -11.208 -2.775 1.00 1.00 C ATOM 608 CG ASP A 40 0.816 -10.492 -1.709 1.00 1.00 C ATOM 609 OD1 ASP A 40 1.394 -9.726 -0.957 1.00 1.00 O ATOM 610 OD2 ASP A 40 -0.381 -10.723 -1.661 1.00 1.00 O ATOM 0 H ASP A 40 3.659 -9.696 -3.317 1.00 1.00 H new ATOM 0 HA ASP A 40 3.050 -11.666 -1.212 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.652 -10.621 -3.693 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.184 -12.168 -3.016 1.00 1.00 H new ATOM 615 N GLU A 41 3.058 -13.735 -3.001 1.00 1.00 N ATOM 616 CA GLU A 41 3.574 -14.911 -3.691 1.00 1.00 C ATOM 617 C GLU A 41 3.594 -14.680 -5.198 1.00 1.00 C ATOM 618 O GLU A 41 4.430 -15.237 -5.911 1.00 1.00 O ATOM 619 CB GLU A 41 2.704 -16.128 -3.371 1.00 1.00 C ATOM 620 CG GLU A 41 2.763 -16.420 -1.870 1.00 1.00 C ATOM 621 CD GLU A 41 4.173 -16.846 -1.478 1.00 1.00 C ATOM 622 OE1 GLU A 41 4.929 -17.212 -2.363 1.00 1.00 O ATOM 623 OE2 GLU A 41 4.478 -16.799 -0.298 1.00 1.00 O ATOM 0 H GLU A 41 2.178 -13.883 -2.506 1.00 1.00 H new ATOM 0 HA GLU A 41 4.593 -15.093 -3.348 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.674 -15.942 -3.675 1.00 1.00 H new ATOM 0 HB3 GLU A 41 3.051 -16.994 -3.934 1.00 1.00 H new ATOM 0 HG2 GLU A 41 2.472 -15.533 -1.307 1.00 1.00 H new ATOM 0 HG3 GLU A 41 2.052 -17.206 -1.616 1.00 1.00 H new ATOM 630 N LYS A 42 2.668 -13.855 -5.677 1.00 1.00 N ATOM 631 CA LYS A 42 2.591 -13.552 -7.102 1.00 1.00 C ATOM 632 C LYS A 42 3.759 -12.668 -7.527 1.00 1.00 C ATOM 633 O LYS A 42 3.838 -12.238 -8.678 1.00 1.00 O ATOM 634 CB LYS A 42 1.275 -12.837 -7.413 1.00 1.00 C ATOM 635 CG LYS A 42 0.120 -13.556 -6.714 1.00 1.00 C ATOM 636 CD LYS A 42 -0.006 -14.976 -7.269 1.00 1.00 C ATOM 637 CE LYS A 42 -1.363 -15.561 -6.873 1.00 1.00 C ATOM 638 NZ LYS A 42 -1.674 -15.189 -5.464 1.00 1.00 N ATOM 0 H LYS A 42 1.965 -13.387 -5.104 1.00 1.00 H new ATOM 0 HA LYS A 42 2.638 -14.490 -7.655 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.326 -11.800 -7.080 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.106 -12.818 -8.490 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.295 -13.588 -5.639 1.00 1.00 H new ATOM 0 HG3 LYS A 42 -0.810 -13.009 -6.869 1.00 1.00 H new ATOM 0 HD2 LYS A 42 0.094 -14.964 -8.354 1.00 1.00 H new ATOM 0 HD3 LYS A 42 0.798 -15.602 -6.882 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.140 -15.187 -7.539 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -1.348 -16.646 -6.979 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -2.381 -15.847 -5.079 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -0.807 -15.239 -4.892 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.051 -14.220 -5.436 1.00 1.00 H new ATOM 652 N ARG A 43 4.661 -12.397 -6.590 1.00 1.00 N ATOM 653 CA ARG A 43 5.817 -11.556 -6.876 1.00 1.00 C ATOM 654 C ARG A 43 5.369 -10.148 -7.250 1.00 1.00 C ATOM 655 O ARG A 43 6.129 -9.378 -7.838 1.00 1.00 O ATOM 656 CB ARG A 43 6.637 -12.158 -8.021 1.00 1.00 C ATOM 657 CG ARG A 43 6.791 -13.665 -7.799 1.00 1.00 C ATOM 658 CD ARG A 43 7.372 -13.920 -6.406 1.00 1.00 C ATOM 659 NE ARG A 43 8.325 -12.874 -6.057 1.00 1.00 N ATOM 660 CZ ARG A 43 9.342 -13.117 -5.236 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.504 -14.309 -4.731 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.183 -12.163 -4.937 1.00 1.00 N ATOM 0 H ARG A 43 4.615 -12.745 -5.632 1.00 1.00 H new ATOM 0 HA ARG A 43 6.437 -11.504 -5.981 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.144 -11.968 -8.975 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.618 -11.684 -8.069 1.00 1.00 H new ATOM 0 HG2 ARG A 43 5.824 -14.158 -7.897 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.445 -14.090 -8.561 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.569 -13.951 -5.669 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.864 -14.892 -6.382 1.00 1.00 H new ATOM 0 HE ARG A 43 8.210 -11.940 -6.449 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.850 -15.056 -4.966 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.285 -14.494 -4.101 1.00 1.00 H new ATOM 0 HH21 ARG A 43 10.059 -11.231 -5.333 1.00 1.00 H new ATOM 0 HH22 ARG A 43 10.963 -12.350 -4.307 1.00 1.00 H new ATOM 676 N ASN A 44 4.129 -9.818 -6.901 1.00 1.00 N ATOM 677 CA ASN A 44 3.589 -8.495 -7.192 1.00 1.00 C ATOM 678 C ASN A 44 3.476 -7.678 -5.909 1.00 1.00 C ATOM 679 O ASN A 44 3.356 -8.235 -4.818 1.00 1.00 O ATOM 680 CB ASN A 44 2.209 -8.624 -7.844 1.00 1.00 C ATOM 681 CG ASN A 44 1.120 -8.298 -6.827 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.183 -8.749 -5.683 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.119 -7.538 -7.178 1.00 1.00 N ATOM 0 H ASN A 44 3.483 -10.444 -6.420 1.00 1.00 H new ATOM 0 HA ASN A 44 4.265 -7.986 -7.879 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.136 -7.949 -8.697 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.071 -9.636 -8.226 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.614 -7.316 -6.504 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.069 -7.166 -8.126 1.00 1.00 H new ATOM 690 N LEU A 45 3.520 -6.359 -6.047 1.00 1.00 N ATOM 691 CA LEU A 45 3.434 -5.476 -4.888 1.00 1.00 C ATOM 692 C LEU A 45 1.977 -5.187 -4.538 1.00 1.00 C ATOM 693 O LEU A 45 1.226 -4.648 -5.350 1.00 1.00 O ATOM 694 CB LEU A 45 4.163 -4.163 -5.178 1.00 1.00 C ATOM 695 CG LEU A 45 5.441 -4.453 -5.968 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.234 -3.158 -6.153 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.295 -5.466 -5.200 1.00 1.00 C ATOM 0 H LEU A 45 3.614 -5.879 -6.942 1.00 1.00 H new ATOM 0 HA LEU A 45 3.905 -5.974 -4.040 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.516 -3.493 -5.745 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.407 -3.656 -4.244 1.00 1.00 H new ATOM 0 HG LEU A 45 5.179 -4.861 -6.944 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.144 -3.366 -6.716 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.628 -2.435 -6.698 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.496 -2.749 -5.177 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.206 -5.674 -5.761 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.556 -5.056 -4.224 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.732 -6.390 -5.067 1.00 1.00 H new ATOM 709 N GLN A 46 1.584 -5.550 -3.320 1.00 1.00 N ATOM 710 CA GLN A 46 0.225 -5.294 -2.857 1.00 1.00 C ATOM 711 C GLN A 46 0.189 -4.069 -1.949 1.00 1.00 C ATOM 712 O GLN A 46 0.933 -3.985 -0.971 1.00 1.00 O ATOM 713 CB GLN A 46 -0.307 -6.513 -2.099 1.00 1.00 C ATOM 714 CG GLN A 46 -0.480 -7.681 -3.072 1.00 1.00 C ATOM 715 CD GLN A 46 -1.597 -7.373 -4.062 1.00 1.00 C ATOM 716 OE1 GLN A 46 -1.643 -8.011 -5.200 1.00 1.00 O flip ATOM 717 NE2 GLN A 46 -2.453 -6.531 -3.793 1.00 1.00 N flip ATOM 0 H GLN A 46 2.183 -6.019 -2.641 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.405 -5.104 -3.726 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.383 -6.789 -1.302 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.260 -6.274 -1.627 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.452 -7.860 -3.607 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.712 -8.593 -2.521 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -2.417 -6.033 -2.904 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -3.199 -6.331 -4.459 1.00 1.00 H new ATOM 726 N CYS A 47 -0.680 -3.119 -2.279 1.00 1.00 N ATOM 727 CA CYS A 47 -0.802 -1.896 -1.492 1.00 1.00 C ATOM 728 C CYS A 47 -1.772 -2.096 -0.330 1.00 1.00 C ATOM 729 O CYS A 47 -2.977 -2.242 -0.533 1.00 1.00 O ATOM 730 CB CYS A 47 -1.296 -0.754 -2.380 1.00 1.00 C ATOM 731 SG CYS A 47 0.046 -0.210 -3.466 1.00 1.00 S ATOM 0 H CYS A 47 -1.307 -3.171 -3.082 1.00 1.00 H new ATOM 0 HA CYS A 47 0.180 -1.647 -1.089 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.148 -1.084 -2.974 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.639 0.077 -1.764 1.00 1.00 H new ATOM 0 HG CYS A 47 1.173 -0.257 -2.820 1.00 1.00 H new ATOM 736 N ILE A 48 -1.238 -2.098 0.888 1.00 1.00 N ATOM 737 CA ILE A 48 -2.068 -2.271 2.073 1.00 1.00 C ATOM 738 C ILE A 48 -2.240 -0.944 2.807 1.00 1.00 C ATOM 739 O ILE A 48 -1.347 -0.503 3.529 1.00 1.00 O ATOM 740 CB ILE A 48 -1.430 -3.294 3.016 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.110 -4.574 2.239 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.405 -3.619 4.149 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.570 -5.632 3.201 1.00 1.00 C ATOM 0 H ILE A 48 -0.243 -1.983 1.078 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.047 -2.629 1.755 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.511 -2.881 3.432 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.006 -4.944 1.741 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.376 -4.366 1.461 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -1.952 -4.348 4.821 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.636 -2.709 4.703 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.323 -4.033 3.732 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.342 -6.544 2.649 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.337 -5.261 3.679 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.319 -5.847 3.963 1.00 1.00 H new ATOM 755 N CYS A 49 -3.394 -0.314 2.616 1.00 1.00 N ATOM 756 CA CYS A 49 -3.678 0.958 3.275 1.00 1.00 C ATOM 757 C CYS A 49 -4.044 0.731 4.739 1.00 1.00 C ATOM 758 O CYS A 49 -4.865 -0.128 5.059 1.00 1.00 O ATOM 759 CB CYS A 49 -4.830 1.667 2.565 1.00 1.00 C ATOM 760 SG CYS A 49 -4.383 1.968 0.837 1.00 1.00 S ATOM 0 H CYS A 49 -4.143 -0.659 2.016 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.784 1.579 3.226 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.733 1.058 2.617 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -5.053 2.610 3.064 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.208 1.333 0.058 1.00 1.00 H new ATOM 765 N ASP A 50 -3.424 1.506 5.626 1.00 1.00 N ATOM 766 CA ASP A 50 -3.679 1.370 7.057 1.00 1.00 C ATOM 767 C ASP A 50 -4.345 2.619 7.619 1.00 1.00 C ATOM 768 O ASP A 50 -4.049 3.736 7.193 1.00 1.00 O ATOM 769 CB ASP A 50 -2.365 1.141 7.803 1.00 1.00 C ATOM 770 CG ASP A 50 -1.559 2.435 7.823 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.168 3.488 7.916 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.343 2.356 7.754 1.00 1.00 O ATOM 0 H ASP A 50 -2.747 2.229 5.382 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.345 0.518 7.194 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.566 0.810 8.822 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.792 0.351 7.318 1.00 1.00 H new ATOM 777 N TYR A 51 -5.232 2.427 8.590 1.00 1.00 N ATOM 778 CA TYR A 51 -5.897 3.556 9.233 1.00 1.00 C ATOM 779 C TYR A 51 -5.426 3.695 10.673 1.00 1.00 C ATOM 780 O TYR A 51 -5.938 3.023 11.567 1.00 1.00 O ATOM 781 CB TYR A 51 -7.419 3.373 9.223 1.00 1.00 C ATOM 782 CG TYR A 51 -7.939 3.480 7.812 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.598 2.510 6.867 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.771 4.548 7.452 1.00 1.00 C ATOM 785 CE1 TYR A 51 -8.086 2.605 5.559 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.259 4.645 6.144 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.916 3.673 5.197 1.00 1.00 C ATOM 788 OH TYR A 51 -9.397 3.766 3.907 1.00 1.00 O ATOM 0 H TYR A 51 -5.505 1.511 8.946 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.642 4.455 8.673 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.680 2.402 9.643 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.889 4.129 9.852 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.957 1.686 7.146 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.036 5.297 8.184 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.822 1.854 4.829 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -9.899 5.469 5.866 1.00 1.00 H new ATOM 0 HH TYR A 51 -9.958 4.565 3.824 1.00 1.00 H new ATOM 798 N CYS A 52 -4.454 4.571 10.893 1.00 1.00 N ATOM 799 CA CYS A 52 -3.941 4.804 12.239 1.00 1.00 C ATOM 800 C CYS A 52 -2.973 3.705 12.675 1.00 1.00 C ATOM 801 O CYS A 52 -1.770 3.939 12.798 1.00 1.00 O ATOM 802 CB CYS A 52 -5.108 4.873 13.222 1.00 1.00 C ATOM 803 SG CYS A 52 -6.497 5.731 12.441 1.00 1.00 S ATOM 0 H CYS A 52 -4.008 5.128 10.165 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.395 5.748 12.232 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.407 3.868 13.520 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -4.805 5.397 14.128 1.00 1.00 H new ATOM 0 HG CYS A 52 -7.238 4.871 11.808 1.00 1.00 H new ATOM 808 N GLU A 53 -3.503 2.511 12.924 1.00 1.00 N ATOM 809 CA GLU A 53 -2.671 1.391 13.355 1.00 1.00 C ATOM 810 C GLU A 53 -1.838 0.852 12.196 1.00 1.00 C ATOM 811 O GLU A 53 -2.374 0.510 11.141 1.00 1.00 O ATOM 812 CB GLU A 53 -3.549 0.273 13.920 1.00 1.00 C ATOM 813 CG GLU A 53 -4.373 0.813 15.091 1.00 1.00 C ATOM 814 CD GLU A 53 -3.449 1.224 16.233 1.00 1.00 C ATOM 815 OE1 GLU A 53 -2.320 0.761 16.251 1.00 1.00 O ATOM 816 OE2 GLU A 53 -3.883 1.996 17.072 1.00 1.00 O ATOM 0 H GLU A 53 -4.496 2.294 12.836 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.995 1.750 14.131 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.210 -0.112 13.144 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.928 -0.559 14.252 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.965 1.668 14.766 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -5.074 0.052 15.435 1.00 1.00 H new ATOM 823 N TYR A 54 -0.528 0.776 12.402 1.00 1.00 N ATOM 824 CA TYR A 54 0.372 0.274 11.369 1.00 1.00 C ATOM 825 C TYR A 54 0.515 -1.240 11.475 1.00 1.00 C ATOM 826 CB TYR A 54 1.748 0.928 11.510 1.00 1.00 C ATOM 827 CG TYR A 54 1.580 2.418 11.692 1.00 1.00 C ATOM 828 CD1 TYR A 54 1.550 3.261 10.576 1.00 1.00 C ATOM 829 CD2 TYR A 54 1.454 2.955 12.980 1.00 1.00 C ATOM 830 CE1 TYR A 54 1.395 4.643 10.746 1.00 1.00 C ATOM 831 CE2 TYR A 54 1.298 4.337 13.149 1.00 1.00 C ATOM 832 CZ TYR A 54 1.268 5.180 12.032 1.00 1.00 C ATOM 833 OH TYR A 54 1.116 6.542 12.200 1.00 1.00 O ATOM 0 H TYR A 54 -0.067 1.053 13.269 1.00 1.00 H new ATOM 0 HA TYR A 54 -0.050 0.522 10.395 1.00 1.00 H new ATOM 0 HB2 TYR A 54 2.279 0.504 12.363 1.00 1.00 H new ATOM 0 HB3 TYR A 54 2.352 0.724 10.626 1.00 1.00 H new ATOM 0 HD1 TYR A 54 1.646 2.846 9.583 1.00 1.00 H new ATOM 0 HD2 TYR A 54 1.477 2.304 13.842 1.00 1.00 H new ATOM 0 HE1 TYR A 54 1.374 5.294 9.884 1.00 1.00 H new ATOM 0 HE2 TYR A 54 1.201 4.752 14.141 1.00 1.00 H new ATOM 0 HH TYR A 54 1.041 6.747 13.155 1.00 1.00 H new TER 843 TYR A 54