USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 547 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: 1 37 THR OG1 : rot 160:sc= -0.233 USER MOD Set 1.2: 1 40 SER OG : rot -15:sc= 0.737 USER MOD Set 2.1: 1 20 SER OG : rot -160:sc= 0 USER MOD Set 2.2: 1 23 ASN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Set 3.1: 1 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: 1 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 1 SER N :NH3+ -137:sc= -2.21 (180deg=-5.08!) USER MOD Single : 1 1 SER OG : rot 180:sc= 0 USER MOD Single : 1 7 ASN : amide:sc= -2.01 X(o=-2,f=-1.6) USER MOD Single : 1 12 GLN :FLIP amide:sc= -2.48 F(o=-3,f=-2.5) USER MOD Single : 1 30 ASN :FLIP amide:sc= -0.377 F(o=-4.6!,f=-0.38) USER MOD Single : 1 33 THR OG1 : rot 150:sc= -0.988 USER MOD Single : 1 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 43 ASN :FLIP amide:sc= -3.54 F(o=-4.3,f=-3.5) USER MOD Single : 1 44 TYR OH : rot 180:sc= 0 USER MOD Single : 1 50 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : 1 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 58 THR OG1 : rot 78:sc= 0.886 USER MOD Single : 1 68 ASN :FLIP amide:sc= -0.583 F(o=-1.7,f=-0.58) USER MOD Single : 1 71 TYR OH : rot 180:sc= 0 USER MOD Single : 1 73 THR OG1 : rot 180:sc= -0.0417 USER MOD Single : 1 75 LYS NZ :NH3+ 171:sc= 0.214 (180deg=0.1) USER MOD Single : 1 76 SER OG : rot 38:sc= 1.27 USER MOD Single : 1 77 SER OG : rot 161:sc= -0.201 USER MOD Single : 1 82 ASN : amide:sc= -0.0548 K(o=-0.055,f=-1.1) USER MOD Single : 1 83 HIS :FLIP+bothHN:sc= -3.4! F(o=-6,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER 1 1 12.444 -4.116 -9.334 1.00 0.00 N ATOM 2 CA SER 1 1 13.922 -4.302 -9.296 1.00 0.00 C ATOM 3 C SER 1 1 14.657 -2.963 -9.353 1.00 0.00 C ATOM 4 O SER 1 1 15.499 -2.673 -8.504 1.00 0.00 O ATOM 5 CB SER 1 1 14.340 -5.186 -10.475 1.00 0.00 C ATOM 6 OG SER 1 1 15.175 -6.248 -10.045 1.00 0.00 O ATOM 0 H1 SER 1 1 11.997 -4.748 -8.639 1.00 0.00 H new ATOM 0 H2 SER 1 1 12.212 -3.129 -9.104 1.00 0.00 H new ATOM 0 H3 SER 1 1 12.090 -4.342 -10.285 1.00 0.00 H new ATOM 0 HA SER 1 1 14.191 -4.781 -8.355 1.00 0.00 H new ATOM 0 HB2 SER 1 1 13.453 -5.591 -10.962 1.00 0.00 H new ATOM 0 HB3 SER 1 1 14.865 -4.584 -11.217 1.00 0.00 H new ATOM 0 HG SER 1 1 15.427 -6.799 -10.816 1.00 0.00 H new ATOM 14 N PRO 1 2 14.349 -2.126 -10.360 1.00 0.00 N ATOM 15 CA PRO 1 2 14.986 -0.819 -10.521 1.00 0.00 C ATOM 16 C PRO 1 2 14.360 0.248 -9.625 1.00 0.00 C ATOM 17 O PRO 1 2 13.214 0.647 -9.833 1.00 0.00 O ATOM 18 CB PRO 1 2 14.733 -0.499 -11.992 1.00 0.00 C ATOM 19 CG PRO 1 2 13.436 -1.164 -12.302 1.00 0.00 C ATOM 20 CD PRO 1 2 13.357 -2.388 -11.423 1.00 0.00 C ATOM 0 HA PRO 1 2 16.040 -0.834 -10.243 1.00 0.00 H new ATOM 0 HB2 PRO 1 2 14.678 0.577 -12.160 1.00 0.00 H new ATOM 0 HB3 PRO 1 2 15.535 -0.880 -12.624 1.00 0.00 H new ATOM 0 HG2 PRO 1 2 12.600 -0.492 -12.107 1.00 0.00 H new ATOM 0 HG3 PRO 1 2 13.384 -1.440 -13.355 1.00 0.00 H new ATOM 0 HD2 PRO 1 2 12.356 -2.521 -11.012 1.00 0.00 H new ATOM 0 HD3 PRO 1 2 13.596 -3.295 -11.978 1.00 0.00 H new ATOM 28 N PRO 1 3 15.104 0.728 -8.613 1.00 0.00 N ATOM 29 CA PRO 1 3 14.629 1.743 -7.690 1.00 0.00 C ATOM 30 C PRO 1 3 15.020 3.149 -8.127 1.00 0.00 C ATOM 31 O PRO 1 3 16.087 3.645 -7.767 1.00 0.00 O ATOM 32 CB PRO 1 3 15.342 1.366 -6.393 1.00 0.00 C ATOM 33 CG PRO 1 3 16.607 0.676 -6.813 1.00 0.00 C ATOM 34 CD PRO 1 3 16.474 0.325 -8.279 1.00 0.00 C ATOM 0 HA PRO 1 3 13.542 1.767 -7.614 1.00 0.00 H new ATOM 0 HB2 PRO 1 3 15.558 2.250 -5.794 1.00 0.00 H new ATOM 0 HB3 PRO 1 3 14.722 0.710 -5.782 1.00 0.00 H new ATOM 0 HG2 PRO 1 3 17.468 1.324 -6.651 1.00 0.00 H new ATOM 0 HG3 PRO 1 3 16.768 -0.223 -6.218 1.00 0.00 H new ATOM 0 HD2 PRO 1 3 17.207 0.857 -8.886 1.00 0.00 H new ATOM 0 HD3 PRO 1 3 16.631 -0.740 -8.451 1.00 0.00 H new ATOM 42 N VAL 1 4 14.151 3.791 -8.901 1.00 0.00 N ATOM 43 CA VAL 1 4 14.412 5.142 -9.376 1.00 0.00 C ATOM 44 C VAL 1 4 13.341 6.110 -8.895 1.00 0.00 C ATOM 45 O VAL 1 4 12.199 6.069 -9.355 1.00 0.00 O ATOM 46 CB VAL 1 4 14.491 5.199 -10.915 1.00 0.00 C ATOM 47 CG1 VAL 1 4 15.914 4.939 -11.386 1.00 0.00 C ATOM 48 CG2 VAL 1 4 13.525 4.205 -11.546 1.00 0.00 C ATOM 0 H VAL 1 4 13.263 3.397 -9.211 1.00 0.00 H new ATOM 0 HA VAL 1 4 15.377 5.438 -8.964 1.00 0.00 H new ATOM 0 HB VAL 1 4 14.200 6.200 -11.234 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 15.951 4.983 -12.474 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 16.579 5.696 -10.970 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 16.233 3.952 -11.052 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 13.600 4.264 -12.632 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 13.777 3.196 -11.220 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 12.506 4.442 -11.239 1.00 0.00 H new ATOM 58 N CYS 1 5 13.722 6.993 -7.979 1.00 0.00 N ATOM 59 CA CYS 1 5 12.799 7.986 -7.451 1.00 0.00 C ATOM 60 C CYS 1 5 12.710 9.144 -8.434 1.00 0.00 C ATOM 61 O CYS 1 5 13.666 9.901 -8.603 1.00 0.00 O ATOM 62 CB CYS 1 5 13.275 8.493 -6.085 1.00 0.00 C ATOM 63 SG CYS 1 5 12.069 8.274 -4.737 1.00 0.00 S ATOM 0 H CYS 1 5 14.663 7.040 -7.588 1.00 0.00 H new ATOM 0 HA CYS 1 5 11.817 7.532 -7.320 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 14.196 7.974 -5.820 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 13.519 9.552 -6.169 1.00 0.00 H new ATOM 68 N GLY 1 6 11.579 9.252 -9.108 1.00 0.00 N ATOM 69 CA GLY 1 6 11.411 10.291 -10.101 1.00 0.00 C ATOM 70 C GLY 1 6 11.458 9.705 -11.494 1.00 0.00 C ATOM 71 O GLY 1 6 11.832 10.374 -12.457 1.00 0.00 O ATOM 0 H GLY 1 6 10.773 8.639 -8.986 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 10.460 10.800 -9.946 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 12.195 11.040 -9.989 1.00 0.00 H new ATOM 75 N ASN 1 7 11.072 8.438 -11.582 1.00 0.00 N ATOM 76 CA ASN 1 7 11.051 7.706 -12.835 1.00 0.00 C ATOM 77 C ASN 1 7 9.680 7.080 -13.033 1.00 0.00 C ATOM 78 O ASN 1 7 9.476 6.263 -13.931 1.00 0.00 O ATOM 79 CB ASN 1 7 12.120 6.610 -12.809 1.00 0.00 C ATOM 80 CG ASN 1 7 13.431 7.066 -13.420 1.00 0.00 C ATOM 81 OD1 ASN 1 7 13.834 6.588 -14.481 1.00 0.00 O ATOM 82 ND2 ASN 1 7 14.104 7.995 -12.751 1.00 0.00 N ATOM 0 H ASN 1 7 10.764 7.889 -10.779 1.00 0.00 H new ATOM 0 HA ASN 1 7 11.259 8.390 -13.658 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 12.292 6.298 -11.779 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 11.755 5.737 -13.350 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 14.993 8.341 -13.113 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 13.732 8.363 -11.875 1.00 0.00 H new ATOM 89 N LYS 1 8 8.747 7.459 -12.164 1.00 0.00 N ATOM 90 CA LYS 1 8 7.396 6.934 -12.204 1.00 0.00 C ATOM 91 C LYS 1 8 7.377 5.493 -11.707 1.00 0.00 C ATOM 92 O LYS 1 8 6.416 4.759 -11.938 1.00 0.00 O ATOM 93 CB LYS 1 8 6.818 7.016 -13.619 1.00 0.00 C ATOM 94 CG LYS 1 8 5.308 7.188 -13.651 1.00 0.00 C ATOM 95 CD LYS 1 8 4.821 7.584 -15.035 1.00 0.00 C ATOM 96 CE LYS 1 8 3.480 6.945 -15.358 1.00 0.00 C ATOM 97 NZ LYS 1 8 3.237 6.874 -16.825 1.00 0.00 N ATOM 0 H LYS 1 8 8.910 8.135 -11.418 1.00 0.00 H new ATOM 0 HA LYS 1 8 6.774 7.543 -11.548 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 7.282 7.851 -14.144 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 7.084 6.110 -14.164 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 4.828 6.257 -13.348 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 5.012 7.949 -12.929 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 4.732 8.669 -15.094 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 5.557 7.284 -15.781 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 3.445 5.941 -14.935 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 2.682 7.517 -14.885 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 2.313 6.432 -17.003 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 3.244 7.834 -17.225 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 3.984 6.306 -17.274 1.00 0.00 H new ATOM 111 N ILE 1 9 8.448 5.092 -11.023 1.00 0.00 N ATOM 112 CA ILE 1 9 8.553 3.744 -10.496 1.00 0.00 C ATOM 113 C ILE 1 9 8.412 3.736 -8.982 1.00 0.00 C ATOM 114 O ILE 1 9 9.116 4.461 -8.279 1.00 0.00 O ATOM 115 CB ILE 1 9 9.906 3.086 -10.891 1.00 0.00 C ATOM 116 CG1 ILE 1 9 9.683 1.694 -11.485 1.00 0.00 C ATOM 117 CG2 ILE 1 9 10.863 2.996 -9.709 1.00 0.00 C ATOM 118 CD1 ILE 1 9 8.661 0.861 -10.738 1.00 0.00 C ATOM 0 H ILE 1 9 9.253 5.687 -10.824 1.00 0.00 H new ATOM 0 HA ILE 1 9 7.739 3.166 -10.933 1.00 0.00 H new ATOM 0 HB ILE 1 9 10.361 3.728 -11.645 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 9.363 1.800 -12.521 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 10.633 1.159 -11.498 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 11.795 2.530 -10.030 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 11.069 3.997 -9.331 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 10.411 2.396 -8.919 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 8.560 -0.111 -11.221 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 8.988 0.722 -9.708 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 7.698 1.372 -10.747 1.00 0.00 H new ATOM 130 N LEU 1 10 7.533 2.886 -8.480 1.00 0.00 N ATOM 131 CA LEU 1 10 7.355 2.759 -7.045 1.00 0.00 C ATOM 132 C LEU 1 10 8.329 1.706 -6.546 1.00 0.00 C ATOM 133 O LEU 1 10 7.933 0.686 -5.982 1.00 0.00 O ATOM 134 CB LEU 1 10 5.914 2.373 -6.693 1.00 0.00 C ATOM 135 CG LEU 1 10 5.222 1.441 -7.690 1.00 0.00 C ATOM 136 CD1 LEU 1 10 4.297 0.477 -6.964 1.00 0.00 C ATOM 137 CD2 LEU 1 10 4.450 2.249 -8.722 1.00 0.00 C ATOM 0 H LEU 1 10 6.936 2.278 -9.040 1.00 0.00 H new ATOM 0 HA LEU 1 10 7.552 3.717 -6.564 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 5.913 1.895 -5.713 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 5.323 3.285 -6.603 1.00 0.00 H new ATOM 0 HG LEU 1 10 5.985 0.859 -8.208 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 3.813 -0.178 -7.688 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 4.876 -0.123 -6.262 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 3.538 1.040 -6.421 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 3.963 1.572 -9.424 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 3.696 2.855 -8.220 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 5.137 2.900 -9.263 1.00 0.00 H new ATOM 149 N GLU 1 11 9.615 1.957 -6.785 1.00 0.00 N ATOM 150 CA GLU 1 11 10.660 1.025 -6.389 1.00 0.00 C ATOM 151 C GLU 1 11 11.686 1.710 -5.505 1.00 0.00 C ATOM 152 O GLU 1 11 12.077 1.169 -4.471 1.00 0.00 O ATOM 153 CB GLU 1 11 11.339 0.430 -7.624 1.00 0.00 C ATOM 154 CG GLU 1 11 12.382 -0.625 -7.296 1.00 0.00 C ATOM 155 CD GLU 1 11 11.836 -1.732 -6.416 1.00 0.00 C ATOM 156 OE1 GLU 1 11 11.117 -2.608 -6.941 1.00 0.00 O ATOM 157 OE2 GLU 1 11 12.127 -1.722 -5.201 1.00 0.00 O ATOM 0 H GLU 1 11 9.955 2.798 -7.251 1.00 0.00 H new ATOM 0 HA GLU 1 11 10.199 0.218 -5.819 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 10.579 -0.011 -8.269 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 11.812 1.232 -8.190 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 12.761 -1.056 -8.223 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 13.227 -0.152 -6.796 1.00 0.00 H new ATOM 164 N GLN 1 12 12.122 2.903 -5.908 1.00 0.00 N ATOM 165 CA GLN 1 12 13.105 3.645 -5.116 1.00 0.00 C ATOM 166 C GLN 1 12 12.529 4.065 -3.757 1.00 0.00 C ATOM 167 O GLN 1 12 12.385 5.256 -3.477 1.00 0.00 O ATOM 168 CB GLN 1 12 13.589 4.880 -5.875 1.00 0.00 C ATOM 169 CG GLN 1 12 14.983 5.334 -5.468 1.00 0.00 C ATOM 170 CD GLN 1 12 15.115 5.546 -3.973 1.00 0.00 C ATOM 171 OE1 GLN 1 12 15.351 4.464 -3.240 1.00 0.00 O flip ATOM 172 NE2 GLN 1 12 15.006 6.670 -3.481 1.00 0.00 N flip ATOM 0 H GLN 1 12 11.818 3.371 -6.762 1.00 0.00 H new ATOM 0 HA GLN 1 12 13.950 2.979 -4.940 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 13.583 4.666 -6.944 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 12.887 5.697 -5.710 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 15.712 4.591 -5.791 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 15.224 6.263 -5.985 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 14.825 7.474 -4.082 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 15.097 6.797 -2.473 1.00 0.00 H new ATOM 181 N GLY 1 13 12.214 3.077 -2.916 1.00 0.00 N ATOM 182 CA GLY 1 13 11.668 3.339 -1.586 1.00 0.00 C ATOM 183 C GLY 1 13 10.723 4.528 -1.532 1.00 0.00 C ATOM 184 O GLY 1 13 10.692 5.257 -0.541 1.00 0.00 O ATOM 0 H GLY 1 13 12.329 2.087 -3.135 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 11.139 2.451 -1.240 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 12.492 3.510 -0.893 1.00 0.00 H new ATOM 188 N GLU 1 14 9.954 4.726 -2.596 1.00 0.00 N ATOM 189 CA GLU 1 14 9.011 5.839 -2.656 1.00 0.00 C ATOM 190 C GLU 1 14 7.595 5.404 -2.287 1.00 0.00 C ATOM 191 O GLU 1 14 6.914 6.072 -1.509 1.00 0.00 O ATOM 192 CB GLU 1 14 9.016 6.490 -4.046 1.00 0.00 C ATOM 193 CG GLU 1 14 8.674 5.547 -5.189 1.00 0.00 C ATOM 194 CD GLU 1 14 9.804 4.598 -5.517 1.00 0.00 C ATOM 195 OE1 GLU 1 14 9.882 3.535 -4.870 1.00 0.00 O ATOM 196 OE2 GLU 1 14 10.614 4.921 -6.411 1.00 0.00 O ATOM 0 H GLU 1 14 9.964 4.134 -3.426 1.00 0.00 H new ATOM 0 HA GLU 1 14 9.339 6.574 -1.921 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 8.304 7.316 -4.048 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 10.002 6.918 -4.228 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 7.786 4.972 -4.927 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 8.426 6.131 -6.075 1.00 0.00 H new ATOM 203 N ASP 1 15 7.150 4.291 -2.860 1.00 0.00 N ATOM 204 CA ASP 1 15 5.807 3.775 -2.605 1.00 0.00 C ATOM 205 C ASP 1 15 4.744 4.664 -3.257 1.00 0.00 C ATOM 206 O ASP 1 15 3.551 4.507 -2.997 1.00 0.00 O ATOM 207 CB ASP 1 15 5.547 3.668 -1.100 1.00 0.00 C ATOM 208 CG ASP 1 15 6.703 3.028 -0.356 1.00 0.00 C ATOM 209 OD1 ASP 1 15 7.181 1.964 -0.803 1.00 0.00 O ATOM 210 OD2 ASP 1 15 7.131 3.591 0.673 1.00 0.00 O ATOM 0 H ASP 1 15 7.701 3.726 -3.507 1.00 0.00 H new ATOM 0 HA ASP 1 15 5.743 2.780 -3.046 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 5.364 4.663 -0.694 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 4.642 3.084 -0.931 1.00 0.00 H new ATOM 215 N CYS 1 16 5.188 5.591 -4.109 1.00 0.00 N ATOM 216 CA CYS 1 16 4.289 6.508 -4.811 1.00 0.00 C ATOM 217 C CYS 1 16 5.071 7.674 -5.402 1.00 0.00 C ATOM 218 O CYS 1 16 5.180 8.735 -4.790 1.00 0.00 O ATOM 219 CB CYS 1 16 3.196 7.038 -3.878 1.00 0.00 C ATOM 220 SG CYS 1 16 1.551 6.300 -4.147 1.00 0.00 S ATOM 0 H CYS 1 16 6.174 5.726 -4.330 1.00 0.00 H new ATOM 0 HA CYS 1 16 3.813 5.950 -5.617 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 3.497 6.857 -2.846 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 3.121 8.118 -4.003 1.00 0.00 H new ATOM 225 N ASP 1 17 5.611 7.472 -6.598 1.00 0.00 N ATOM 226 CA ASP 1 17 6.380 8.510 -7.268 1.00 0.00 C ATOM 227 C ASP 1 17 5.972 8.641 -8.730 1.00 0.00 C ATOM 228 O ASP 1 17 5.383 7.731 -9.312 1.00 0.00 O ATOM 229 CB ASP 1 17 7.877 8.211 -7.174 1.00 0.00 C ATOM 230 CG ASP 1 17 8.722 9.217 -7.934 1.00 0.00 C ATOM 231 OD1 ASP 1 17 9.079 10.258 -7.347 1.00 0.00 O ATOM 232 OD2 ASP 1 17 9.022 8.962 -9.119 1.00 0.00 O ATOM 0 H ASP 1 17 5.530 6.600 -7.122 1.00 0.00 H new ATOM 0 HA ASP 1 17 6.170 9.454 -6.766 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 8.178 8.207 -6.126 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 8.069 7.212 -7.565 1.00 0.00 H new ATOM 237 N CYS 1 18 6.306 9.783 -9.312 1.00 0.00 N ATOM 238 CA CYS 1 18 5.999 10.060 -10.708 1.00 0.00 C ATOM 239 C CYS 1 18 7.277 10.370 -11.481 1.00 0.00 C ATOM 240 O CYS 1 18 8.196 10.994 -10.952 1.00 0.00 O ATOM 241 CB CYS 1 18 5.037 11.242 -10.817 1.00 0.00 C ATOM 242 SG CYS 1 18 3.343 10.889 -10.244 1.00 0.00 S ATOM 0 H CYS 1 18 6.795 10.540 -8.834 1.00 0.00 H new ATOM 0 HA CYS 1 18 5.528 9.175 -11.136 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 5.437 12.075 -10.239 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 4.996 11.567 -11.857 1.00 0.00 H new ATOM 247 N GLY 1 19 7.333 9.938 -12.735 1.00 0.00 N ATOM 248 CA GLY 1 19 8.506 10.194 -13.552 1.00 0.00 C ATOM 249 C GLY 1 19 8.922 11.653 -13.515 1.00 0.00 C ATOM 250 O GLY 1 19 10.102 11.968 -13.362 1.00 0.00 O ATOM 0 H GLY 1 19 6.590 9.417 -13.200 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 9.332 9.573 -13.204 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 8.300 9.902 -14.582 1.00 0.00 H new ATOM 254 N SER 1 20 7.944 12.544 -13.649 1.00 0.00 N ATOM 255 CA SER 1 20 8.202 13.979 -13.624 1.00 0.00 C ATOM 256 C SER 1 20 7.126 14.709 -12.818 1.00 0.00 C ATOM 257 O SER 1 20 5.941 14.620 -13.136 1.00 0.00 O ATOM 258 CB SER 1 20 8.252 14.533 -15.049 1.00 0.00 C ATOM 259 OG SER 1 20 8.572 13.516 -15.982 1.00 0.00 O ATOM 0 H SER 1 20 6.963 12.296 -13.776 1.00 0.00 H new ATOM 0 HA SER 1 20 9.167 14.144 -13.144 1.00 0.00 H new ATOM 0 HB2 SER 1 20 7.289 14.975 -15.304 1.00 0.00 H new ATOM 0 HB3 SER 1 20 8.994 15.330 -15.107 1.00 0.00 H new ATOM 0 HG SER 1 20 8.906 13.923 -16.808 1.00 0.00 H new ATOM 265 N PRO 1 21 7.520 15.444 -11.759 1.00 0.00 N ATOM 266 CA PRO 1 21 6.575 16.184 -10.916 1.00 0.00 C ATOM 267 C PRO 1 21 5.550 16.971 -11.730 1.00 0.00 C ATOM 268 O PRO 1 21 4.436 17.218 -11.268 1.00 0.00 O ATOM 269 CB PRO 1 21 7.478 17.136 -10.135 1.00 0.00 C ATOM 270 CG PRO 1 21 8.780 16.421 -10.035 1.00 0.00 C ATOM 271 CD PRO 1 21 8.913 15.607 -11.296 1.00 0.00 C ATOM 0 HA PRO 1 21 5.982 15.518 -10.290 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 7.588 18.090 -10.650 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 7.068 17.352 -9.149 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 9.605 17.127 -9.939 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 8.805 15.780 -9.154 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 9.524 16.118 -12.040 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 9.385 14.644 -11.102 1.00 0.00 H new ATOM 279 N ALA 1 22 5.931 17.361 -12.942 1.00 0.00 N ATOM 280 CA ALA 1 22 5.043 18.117 -13.817 1.00 0.00 C ATOM 281 C ALA 1 22 4.119 17.184 -14.590 1.00 0.00 C ATOM 282 O ALA 1 22 2.994 17.549 -14.932 1.00 0.00 O ATOM 283 CB ALA 1 22 5.852 18.977 -14.775 1.00 0.00 C ATOM 0 H ALA 1 22 6.849 17.166 -13.341 1.00 0.00 H new ATOM 0 HA ALA 1 22 4.427 18.769 -13.198 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 5.176 19.536 -15.422 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 6.468 19.673 -14.207 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 6.493 18.339 -15.384 1.00 0.00 H new ATOM 289 N ASN 1 23 4.600 15.975 -14.854 1.00 0.00 N ATOM 290 CA ASN 1 23 3.819 14.980 -15.578 1.00 0.00 C ATOM 291 C ASN 1 23 3.352 13.876 -14.635 1.00 0.00 C ATOM 292 O ASN 1 23 3.050 12.762 -15.065 1.00 0.00 O ATOM 293 CB ASN 1 23 4.644 14.381 -16.718 1.00 0.00 C ATOM 294 CG ASN 1 23 5.246 15.444 -17.617 1.00 0.00 C ATOM 295 OD1 ASN 1 23 4.570 16.393 -18.014 1.00 0.00 O ATOM 296 ND2 ASN 1 23 6.524 15.289 -17.942 1.00 0.00 N ATOM 0 H ASN 1 23 5.530 15.660 -14.577 1.00 0.00 H new ATOM 0 HA ASN 1 23 2.943 15.473 -15.999 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 5.442 13.767 -16.301 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 4.012 13.722 -17.313 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 6.984 15.972 -18.544 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 7.046 14.487 -17.590 1.00 0.00 H new ATOM 303 N CYS 1 24 3.303 14.193 -13.345 1.00 0.00 N ATOM 304 CA CYS 1 24 2.885 13.237 -12.334 1.00 0.00 C ATOM 305 C CYS 1 24 1.442 12.805 -12.550 1.00 0.00 C ATOM 306 O CYS 1 24 0.519 13.351 -11.946 1.00 0.00 O ATOM 307 CB CYS 1 24 3.052 13.839 -10.940 1.00 0.00 C ATOM 308 SG CYS 1 24 2.674 12.687 -9.577 1.00 0.00 S ATOM 0 H CYS 1 24 3.550 15.112 -12.977 1.00 0.00 H new ATOM 0 HA CYS 1 24 3.519 12.354 -12.420 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 4.078 14.191 -10.829 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 2.404 14.711 -10.853 1.00 0.00 H new ATOM 313 N GLN 1 25 1.259 11.817 -13.416 1.00 0.00 N ATOM 314 CA GLN 1 25 -0.070 11.297 -13.718 1.00 0.00 C ATOM 315 C GLN 1 25 -0.509 10.273 -12.672 1.00 0.00 C ATOM 316 O GLN 1 25 -0.957 9.177 -13.010 1.00 0.00 O ATOM 317 CB GLN 1 25 -0.086 10.664 -15.111 1.00 0.00 C ATOM 318 CG GLN 1 25 0.860 9.483 -15.253 1.00 0.00 C ATOM 319 CD GLN 1 25 0.464 8.551 -16.382 1.00 0.00 C ATOM 320 OE1 GLN 1 25 0.022 7.426 -16.147 1.00 0.00 O ATOM 321 NE2 GLN 1 25 0.621 9.015 -17.616 1.00 0.00 N ATOM 0 H GLN 1 25 2.016 11.358 -13.923 1.00 0.00 H new ATOM 0 HA GLN 1 25 -0.773 12.130 -13.696 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 -1.100 10.336 -15.341 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 0.179 11.422 -15.848 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 1.871 9.851 -15.428 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 0.882 8.925 -14.317 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 0.991 9.954 -17.765 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 0.372 8.433 -18.415 1.00 0.00 H new ATOM 330 N ASP 1 26 -0.381 10.641 -11.401 1.00 0.00 N ATOM 331 CA ASP 1 26 -0.767 9.764 -10.303 1.00 0.00 C ATOM 332 C ASP 1 26 -1.360 10.581 -9.162 1.00 0.00 C ATOM 333 O ASP 1 26 -0.634 11.128 -8.331 1.00 0.00 O ATOM 334 CB ASP 1 26 0.440 8.966 -9.808 1.00 0.00 C ATOM 335 CG ASP 1 26 0.085 7.531 -9.472 1.00 0.00 C ATOM 336 OD1 ASP 1 26 -0.827 7.323 -8.645 1.00 0.00 O ATOM 337 OD2 ASP 1 26 0.719 6.615 -10.037 1.00 0.00 O ATOM 0 H ASP 1 26 -0.011 11.545 -11.106 1.00 0.00 H new ATOM 0 HA ASP 1 26 -1.521 9.065 -10.665 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 1.217 8.976 -10.572 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 0.856 9.451 -8.925 1.00 0.00 H new ATOM 342 N ARG 1 27 -2.684 10.669 -9.136 1.00 0.00 N ATOM 343 CA ARG 1 27 -3.383 11.429 -8.108 1.00 0.00 C ATOM 344 C ARG 1 27 -3.178 10.826 -6.719 1.00 0.00 C ATOM 345 O ARG 1 27 -3.462 11.472 -5.710 1.00 0.00 O ATOM 346 CB ARG 1 27 -4.874 11.503 -8.436 1.00 0.00 C ATOM 347 CG ARG 1 27 -5.592 10.168 -8.321 1.00 0.00 C ATOM 348 CD ARG 1 27 -6.265 10.012 -6.967 1.00 0.00 C ATOM 349 NE ARG 1 27 -7.476 10.824 -6.861 1.00 0.00 N ATOM 350 CZ ARG 1 27 -8.637 10.501 -7.427 1.00 0.00 C ATOM 351 NH1 ARG 1 27 -8.749 9.387 -8.138 1.00 0.00 N ATOM 352 NH2 ARG 1 27 -9.688 11.295 -7.280 1.00 0.00 N ATOM 0 H ARG 1 27 -3.297 10.222 -9.818 1.00 0.00 H new ATOM 0 HA ARG 1 27 -2.964 12.435 -8.095 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 -5.349 12.220 -7.766 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 -4.995 11.885 -9.450 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 -6.338 10.086 -9.111 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 -4.880 9.357 -8.470 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 -6.516 8.964 -6.806 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 -5.567 10.297 -6.180 1.00 0.00 H new ATOM 0 HE ARG 1 27 -7.429 11.689 -6.322 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -7.943 8.773 -8.253 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -9.641 9.145 -8.569 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 -9.607 12.153 -6.734 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 -10.578 11.049 -7.713 1.00 0.00 H new ATOM 366 N CYS 1 28 -2.687 9.591 -6.666 1.00 0.00 N ATOM 367 CA CYS 1 28 -2.453 8.921 -5.391 1.00 0.00 C ATOM 368 C CYS 1 28 -0.956 8.793 -5.092 1.00 0.00 C ATOM 369 O CYS 1 28 -0.570 8.300 -4.032 1.00 0.00 O ATOM 370 CB CYS 1 28 -3.117 7.541 -5.388 1.00 0.00 C ATOM 371 SG CYS 1 28 -4.925 7.593 -5.151 1.00 0.00 S ATOM 0 H CYS 1 28 -2.445 9.036 -7.487 1.00 0.00 H new ATOM 0 HA CYS 1 28 -2.898 9.531 -4.605 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 -2.898 7.041 -6.331 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 -2.674 6.937 -4.597 1.00 0.00 H new ATOM 376 N CYS 1 29 -0.118 9.248 -6.024 1.00 0.00 N ATOM 377 CA CYS 1 29 1.332 9.190 -5.849 1.00 0.00 C ATOM 378 C CYS 1 29 1.986 10.493 -6.305 1.00 0.00 C ATOM 379 O CYS 1 29 1.731 10.968 -7.411 1.00 0.00 O ATOM 380 CB CYS 1 29 1.918 8.020 -6.639 1.00 0.00 C ATOM 381 SG CYS 1 29 1.273 6.387 -6.159 1.00 0.00 S ATOM 0 H CYS 1 29 -0.419 9.660 -6.907 1.00 0.00 H new ATOM 0 HA CYS 1 29 1.537 9.046 -4.788 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 1.719 8.178 -7.699 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 3.001 8.020 -6.514 1.00 0.00 H new ATOM 386 N ASN 1 30 2.830 11.068 -5.451 1.00 0.00 N ATOM 387 CA ASN 1 30 3.514 12.318 -5.780 1.00 0.00 C ATOM 388 C ASN 1 30 5.018 12.105 -5.944 1.00 0.00 C ATOM 389 O ASN 1 30 5.667 11.477 -5.101 1.00 0.00 O ATOM 390 CB ASN 1 30 3.248 13.373 -4.702 1.00 0.00 C ATOM 391 CG ASN 1 30 4.012 14.662 -4.946 1.00 0.00 C ATOM 392 OD1 ASN 1 30 4.646 15.181 -3.902 1.00 0.00 O flip ATOM 393 ND2 ASN 1 30 4.031 15.183 -6.061 1.00 0.00 N flip ATOM 0 H ASN 1 30 3.056 10.691 -4.531 1.00 0.00 H new ATOM 0 HA ASN 1 30 3.117 12.672 -6.731 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 2.180 13.589 -4.666 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 3.525 12.970 -3.728 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 3.529 14.749 -6.835 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 4.549 16.049 -6.211 1.00 0.00 H new ATOM 400 N ALA 1 31 5.560 12.645 -7.037 1.00 0.00 N ATOM 401 CA ALA 1 31 6.986 12.538 -7.332 1.00 0.00 C ATOM 402 C ALA 1 31 7.802 13.441 -6.417 1.00 0.00 C ATOM 403 O ALA 1 31 8.852 13.050 -5.909 1.00 0.00 O ATOM 404 CB ALA 1 31 7.250 12.908 -8.783 1.00 0.00 C ATOM 0 H ALA 1 31 5.027 13.164 -7.735 1.00 0.00 H new ATOM 0 HA ALA 1 31 7.289 11.505 -7.160 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 8.317 12.825 -8.991 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 6.699 12.232 -9.437 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 6.924 13.933 -8.962 1.00 0.00 H new ATOM 410 N ALA 1 32 7.307 14.658 -6.222 1.00 0.00 N ATOM 411 CA ALA 1 32 7.979 15.641 -5.379 1.00 0.00 C ATOM 412 C ALA 1 32 8.219 15.113 -3.966 1.00 0.00 C ATOM 413 O ALA 1 32 9.012 15.677 -3.214 1.00 0.00 O ATOM 414 CB ALA 1 32 7.164 16.924 -5.327 1.00 0.00 C ATOM 0 H ALA 1 32 6.437 14.989 -6.639 1.00 0.00 H new ATOM 0 HA ALA 1 32 8.954 15.845 -5.822 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 7.672 17.653 -4.696 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 7.057 17.328 -6.334 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 6.178 16.712 -4.914 1.00 0.00 H new ATOM 420 N THR 1 33 7.528 14.036 -3.605 1.00 0.00 N ATOM 421 CA THR 1 33 7.671 13.452 -2.279 1.00 0.00 C ATOM 422 C THR 1 33 8.118 12.002 -2.366 1.00 0.00 C ATOM 423 O THR 1 33 8.635 11.443 -1.398 1.00 0.00 O ATOM 424 CB THR 1 33 6.339 13.521 -1.530 1.00 0.00 C ATOM 425 OG1 THR 1 33 6.519 13.217 -0.158 1.00 0.00 O ATOM 426 CG2 THR 1 33 5.295 12.566 -2.081 1.00 0.00 C ATOM 0 H THR 1 33 6.866 13.552 -4.211 1.00 0.00 H new ATOM 0 HA THR 1 33 8.429 14.022 -1.742 1.00 0.00 H new ATOM 0 HB THR 1 33 5.982 14.542 -1.663 1.00 0.00 H new ATOM 0 HG1 THR 1 33 5.852 13.699 0.374 1.00 0.00 H new ATOM 0 HG21 THR 1 33 4.374 12.663 -1.507 1.00 0.00 H new ATOM 0 HG22 THR 1 33 5.098 12.805 -3.126 1.00 0.00 H new ATOM 0 HG23 THR 1 33 5.663 11.543 -2.006 1.00 0.00 H new ATOM 434 N CYS 1 34 7.882 11.382 -3.516 1.00 0.00 N ATOM 435 CA CYS 1 34 8.227 9.987 -3.698 1.00 0.00 C ATOM 436 C CYS 1 34 7.430 9.154 -2.703 1.00 0.00 C ATOM 437 O CYS 1 34 7.960 8.246 -2.067 1.00 0.00 O ATOM 438 CB CYS 1 34 9.730 9.760 -3.496 1.00 0.00 C ATOM 439 SG CYS 1 34 10.711 9.756 -5.034 1.00 0.00 S ATOM 0 H CYS 1 34 7.455 11.825 -4.330 1.00 0.00 H new ATOM 0 HA CYS 1 34 7.982 9.687 -4.717 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 10.116 10.537 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 9.875 8.808 -2.986 1.00 0.00 H new ATOM 444 N LYS 1 35 6.151 9.490 -2.558 1.00 0.00 N ATOM 445 CA LYS 1 35 5.285 8.785 -1.622 1.00 0.00 C ATOM 446 C LYS 1 35 3.813 9.104 -1.877 1.00 0.00 C ATOM 447 O LYS 1 35 3.478 9.908 -2.747 1.00 0.00 O ATOM 448 CB LYS 1 35 5.677 9.136 -0.177 1.00 0.00 C ATOM 449 CG LYS 1 35 4.730 10.106 0.519 1.00 0.00 C ATOM 450 CD LYS 1 35 5.406 10.802 1.689 1.00 0.00 C ATOM 451 CE LYS 1 35 4.462 10.950 2.871 1.00 0.00 C ATOM 452 NZ LYS 1 35 3.406 11.968 2.615 1.00 0.00 N ATOM 0 H LYS 1 35 5.695 10.242 -3.074 1.00 0.00 H new ATOM 0 HA LYS 1 35 5.418 7.714 -1.774 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 5.727 8.216 0.406 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 6.679 9.566 -0.180 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 4.380 10.851 -0.196 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 3.851 9.567 0.873 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 6.285 10.234 1.993 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 5.755 11.786 1.376 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 3.995 9.989 3.085 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 5.031 11.232 3.757 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 2.783 12.038 3.445 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 3.850 12.891 2.436 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 2.846 11.686 1.785 1.00 0.00 H new ATOM 466 N LEU 1 36 2.942 8.458 -1.108 1.00 0.00 N ATOM 467 CA LEU 1 36 1.501 8.648 -1.234 1.00 0.00 C ATOM 468 C LEU 1 36 1.122 10.127 -1.183 1.00 0.00 C ATOM 469 O LEU 1 36 1.727 10.910 -0.451 1.00 0.00 O ATOM 470 CB LEU 1 36 0.774 7.890 -0.121 1.00 0.00 C ATOM 471 CG LEU 1 36 0.506 6.411 -0.406 1.00 0.00 C ATOM 472 CD1 LEU 1 36 0.207 5.665 0.885 1.00 0.00 C ATOM 473 CD2 LEU 1 36 -0.644 6.260 -1.389 1.00 0.00 C ATOM 0 H LEU 1 36 3.213 7.792 -0.384 1.00 0.00 H new ATOM 0 HA LEU 1 36 1.198 8.255 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 1.363 7.966 0.793 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 -0.178 8.385 0.071 1.00 0.00 H new ATOM 0 HG LEU 1 36 1.401 5.978 -0.853 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 0.019 4.615 0.663 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 1.060 5.746 1.558 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 -0.673 6.099 1.360 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 -0.822 5.202 -1.581 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 -1.544 6.709 -0.968 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 -0.392 6.761 -2.324 1.00 0.00 H new ATOM 485 N THR 1 37 0.108 10.494 -1.961 1.00 0.00 N ATOM 486 CA THR 1 37 -0.371 11.872 -2.008 1.00 0.00 C ATOM 487 C THR 1 37 -1.513 12.073 -1.017 1.00 0.00 C ATOM 488 O THR 1 37 -2.160 11.109 -0.607 1.00 0.00 O ATOM 489 CB THR 1 37 -0.854 12.215 -3.418 1.00 0.00 C ATOM 490 OG1 THR 1 37 -1.885 11.331 -3.819 1.00 0.00 O ATOM 491 CG2 THR 1 37 0.236 12.147 -4.463 1.00 0.00 C ATOM 0 H THR 1 37 -0.400 9.853 -2.570 1.00 0.00 H new ATOM 0 HA THR 1 37 0.454 12.531 -1.739 1.00 0.00 H new ATOM 0 HB THR 1 37 -1.210 13.244 -3.357 1.00 0.00 H new ATOM 0 HG1 THR 1 37 -2.399 11.737 -4.547 1.00 0.00 H new ATOM 0 HG21 THR 1 37 -0.179 12.402 -5.438 1.00 0.00 H new ATOM 0 HG22 THR 1 37 1.028 12.852 -4.209 1.00 0.00 H new ATOM 0 HG23 THR 1 37 0.646 11.138 -4.496 1.00 0.00 H new ATOM 499 N PRO 1 38 -1.791 13.329 -0.623 1.00 0.00 N ATOM 500 CA PRO 1 38 -2.874 13.634 0.314 1.00 0.00 C ATOM 501 C PRO 1 38 -4.178 12.962 -0.101 1.00 0.00 C ATOM 502 O PRO 1 38 -4.730 13.255 -1.161 1.00 0.00 O ATOM 503 CB PRO 1 38 -3.005 15.165 0.246 1.00 0.00 C ATOM 504 CG PRO 1 38 -2.153 15.596 -0.905 1.00 0.00 C ATOM 505 CD PRO 1 38 -1.093 14.544 -1.057 1.00 0.00 C ATOM 0 HA PRO 1 38 -2.663 13.270 1.319 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 -4.043 15.462 0.097 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 -2.671 15.628 1.175 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 -2.745 15.686 -1.816 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 -1.708 16.573 -0.716 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 -0.743 14.466 -2.086 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 -0.220 14.754 -0.439 1.00 0.00 H new ATOM 513 N GLY 1 39 -4.657 12.049 0.736 1.00 0.00 N ATOM 514 CA GLY 1 39 -5.882 11.334 0.435 1.00 0.00 C ATOM 515 C GLY 1 39 -5.627 9.864 0.173 1.00 0.00 C ATOM 516 O GLY 1 39 -6.406 9.006 0.587 1.00 0.00 O ATOM 0 H GLY 1 39 -4.217 11.791 1.620 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 -6.578 11.439 1.267 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 -6.359 11.781 -0.437 1.00 0.00 H new ATOM 520 N SER 1 40 -4.523 9.574 -0.511 1.00 0.00 N ATOM 521 CA SER 1 40 -4.151 8.199 -0.821 1.00 0.00 C ATOM 522 C SER 1 40 -3.413 7.572 0.358 1.00 0.00 C ATOM 523 O SER 1 40 -2.337 8.031 0.740 1.00 0.00 O ATOM 524 CB SER 1 40 -3.276 8.154 -2.076 1.00 0.00 C ATOM 525 OG SER 1 40 -2.107 8.938 -1.912 1.00 0.00 O ATOM 0 H SER 1 40 -3.870 10.275 -0.861 1.00 0.00 H new ATOM 0 HA SER 1 40 -5.060 7.628 -1.009 1.00 0.00 H new ATOM 0 HB2 SER 1 40 -2.998 7.122 -2.292 1.00 0.00 H new ATOM 0 HB3 SER 1 40 -3.844 8.518 -2.932 1.00 0.00 H new ATOM 0 HG SER 1 40 -2.216 9.530 -1.138 1.00 0.00 H new ATOM 531 N GLN 1 41 -4.005 6.536 0.945 1.00 0.00 N ATOM 532 CA GLN 1 41 -3.405 5.871 2.096 1.00 0.00 C ATOM 533 C GLN 1 41 -2.979 4.436 1.786 1.00 0.00 C ATOM 534 O GLN 1 41 -2.746 3.651 2.703 1.00 0.00 O ATOM 535 CB GLN 1 41 -4.384 5.873 3.271 1.00 0.00 C ATOM 536 CG GLN 1 41 -4.309 7.129 4.124 1.00 0.00 C ATOM 537 CD GLN 1 41 -4.666 6.871 5.574 1.00 0.00 C ATOM 538 OE1 GLN 1 41 -3.844 7.059 6.471 1.00 0.00 O ATOM 539 NE2 GLN 1 41 -5.898 6.437 5.812 1.00 0.00 N ATOM 0 H GLN 1 41 -4.896 6.141 0.644 1.00 0.00 H new ATOM 0 HA GLN 1 41 -2.507 6.431 2.356 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 -5.399 5.764 2.888 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 -4.186 5.005 3.900 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 -3.301 7.541 4.070 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 -4.984 7.882 3.716 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 -6.547 6.295 5.038 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 -6.195 6.246 6.769 1.00 0.00 H new ATOM 548 N CYS 1 42 -2.876 4.085 0.505 1.00 0.00 N ATOM 549 CA CYS 1 42 -2.475 2.730 0.132 1.00 0.00 C ATOM 550 C CYS 1 42 -1.848 2.676 -1.262 1.00 0.00 C ATOM 551 O CYS 1 42 -0.739 2.170 -1.427 1.00 0.00 O ATOM 552 CB CYS 1 42 -3.668 1.773 0.234 1.00 0.00 C ATOM 553 SG CYS 1 42 -4.935 1.971 -1.060 1.00 0.00 S ATOM 0 H CYS 1 42 -3.061 4.709 -0.281 1.00 0.00 H new ATOM 0 HA CYS 1 42 -1.707 2.410 0.836 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 -3.296 0.749 0.202 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 -4.141 1.910 1.207 1.00 0.00 H new ATOM 558 N ASN 1 43 -2.565 3.182 -2.259 1.00 0.00 N ATOM 559 CA ASN 1 43 -2.096 3.183 -3.645 1.00 0.00 C ATOM 560 C ASN 1 43 -2.035 1.762 -4.210 1.00 0.00 C ATOM 561 O ASN 1 43 -2.228 1.552 -5.408 1.00 0.00 O ATOM 562 CB ASN 1 43 -0.724 3.855 -3.752 1.00 0.00 C ATOM 563 CG ASN 1 43 -0.153 3.786 -5.155 1.00 0.00 C ATOM 564 OD1 ASN 1 43 1.144 3.516 -5.253 1.00 0.00 O flip ATOM 565 ND2 ASN 1 43 -0.869 3.971 -6.139 1.00 0.00 N flip ATOM 0 H ASN 1 43 -3.486 3.603 -2.133 1.00 0.00 H new ATOM 0 HA ASN 1 43 -2.812 3.754 -4.236 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 -0.809 4.898 -3.448 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 -0.033 3.376 -3.058 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 -1.861 4.176 -6.017 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 -0.471 3.919 -7.077 1.00 0.00 H new ATOM 572 N TYR 1 44 -1.776 0.796 -3.336 1.00 0.00 N ATOM 573 CA TYR 1 44 -1.692 -0.610 -3.722 1.00 0.00 C ATOM 574 C TYR 1 44 -1.311 -1.468 -2.515 1.00 0.00 C ATOM 575 O TYR 1 44 -0.635 -0.997 -1.601 1.00 0.00 O ATOM 576 CB TYR 1 44 -0.674 -0.803 -4.857 1.00 0.00 C ATOM 577 CG TYR 1 44 0.756 -0.969 -4.385 1.00 0.00 C ATOM 578 CD1 TYR 1 44 1.214 -2.197 -3.926 1.00 0.00 C ATOM 579 CD2 TYR 1 44 1.642 0.100 -4.399 1.00 0.00 C ATOM 580 CE1 TYR 1 44 2.516 -2.355 -3.494 1.00 0.00 C ATOM 581 CE2 TYR 1 44 2.947 -0.050 -3.968 1.00 0.00 C ATOM 582 CZ TYR 1 44 3.379 -1.280 -3.516 1.00 0.00 C ATOM 583 OH TYR 1 44 4.677 -1.434 -3.086 1.00 0.00 O ATOM 0 H TYR 1 44 -1.619 0.963 -2.342 1.00 0.00 H new ATOM 0 HA TYR 1 44 -2.671 -0.926 -4.083 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 -0.957 -1.680 -5.439 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 -0.727 0.055 -5.527 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 0.541 -3.042 -3.907 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 1.306 1.064 -4.752 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 2.857 -3.317 -3.140 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 3.625 0.791 -3.985 1.00 0.00 H new ATOM 0 HH TYR 1 44 5.152 -0.581 -3.168 1.00 0.00 H new ATOM 593 N GLY 1 45 -1.740 -2.727 -2.519 1.00 0.00 N ATOM 594 CA GLY 1 45 -1.423 -3.620 -1.417 1.00 0.00 C ATOM 595 C GLY 1 45 -2.637 -4.371 -0.902 1.00 0.00 C ATOM 596 O GLY 1 45 -3.766 -4.093 -1.307 1.00 0.00 O ATOM 0 H GLY 1 45 -2.300 -3.144 -3.263 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 -0.669 -4.337 -1.741 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 -0.985 -3.043 -0.602 1.00 0.00 H new ATOM 600 N GLU 1 46 -2.402 -5.328 -0.008 1.00 0.00 N ATOM 601 CA GLU 1 46 -3.481 -6.128 0.562 1.00 0.00 C ATOM 602 C GLU 1 46 -4.497 -5.251 1.288 1.00 0.00 C ATOM 603 O GLU 1 46 -5.705 -5.415 1.119 1.00 0.00 O ATOM 604 CB GLU 1 46 -2.913 -7.168 1.528 1.00 0.00 C ATOM 605 CG GLU 1 46 -2.490 -8.461 0.850 1.00 0.00 C ATOM 606 CD GLU 1 46 -0.995 -8.530 0.607 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -0.432 -7.544 0.087 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -0.387 -9.570 0.936 1.00 0.00 O ATOM 0 H GLU 1 46 -1.473 -5.568 0.337 1.00 0.00 H new ATOM 0 HA GLU 1 46 -3.990 -6.634 -0.258 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -2.054 -6.741 2.045 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -3.662 -7.394 2.287 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -2.793 -9.307 1.467 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -3.014 -8.556 -0.101 1.00 0.00 H new ATOM 615 N CYS 1 47 -4.000 -4.324 2.099 1.00 0.00 N ATOM 616 CA CYS 1 47 -4.868 -3.427 2.853 1.00 0.00 C ATOM 617 C CYS 1 47 -5.381 -2.284 1.978 1.00 0.00 C ATOM 618 O CYS 1 47 -6.286 -1.554 2.373 1.00 0.00 O ATOM 619 CB CYS 1 47 -4.121 -2.861 4.064 1.00 0.00 C ATOM 620 SG CYS 1 47 -4.309 -3.836 5.593 1.00 0.00 S ATOM 0 H CYS 1 47 -3.003 -4.174 2.251 1.00 0.00 H new ATOM 0 HA CYS 1 47 -5.727 -4.004 3.196 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 -3.061 -2.791 3.821 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 -4.473 -1.846 4.250 1.00 0.00 H new ATOM 625 N CYS 1 48 -4.795 -2.120 0.795 1.00 0.00 N ATOM 626 CA CYS 1 48 -5.198 -1.052 -0.105 1.00 0.00 C ATOM 627 C CYS 1 48 -6.609 -1.264 -0.648 1.00 0.00 C ATOM 628 O CYS 1 48 -6.970 -2.361 -1.074 1.00 0.00 O ATOM 629 CB CYS 1 48 -4.222 -0.952 -1.275 1.00 0.00 C ATOM 630 SG CYS 1 48 -4.537 0.470 -2.364 1.00 0.00 S ATOM 0 H CYS 1 48 -4.043 -2.712 0.442 1.00 0.00 H new ATOM 0 HA CYS 1 48 -5.189 -0.127 0.471 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 -3.206 -0.883 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 -4.277 -1.868 -1.863 1.00 0.00 H new ATOM 635 N ASP 1 49 -7.393 -0.189 -0.635 1.00 0.00 N ATOM 636 CA ASP 1 49 -8.763 -0.217 -1.130 1.00 0.00 C ATOM 637 C ASP 1 49 -9.213 1.191 -1.508 1.00 0.00 C ATOM 638 O ASP 1 49 -9.494 2.016 -0.639 1.00 0.00 O ATOM 639 CB ASP 1 49 -9.703 -0.802 -0.075 1.00 0.00 C ATOM 640 CG ASP 1 49 -10.948 -1.412 -0.686 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -10.891 -1.824 -1.864 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -11.981 -1.480 0.013 1.00 0.00 O ATOM 0 H ASP 1 49 -7.097 0.721 -0.282 1.00 0.00 H new ATOM 0 HA ASP 1 49 -8.798 -0.851 -2.016 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -9.173 -1.562 0.499 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 -9.992 -0.018 0.625 1.00 0.00 H new ATOM 647 N GLN 1 50 -9.269 1.465 -2.808 1.00 0.00 N ATOM 648 CA GLN 1 50 -9.674 2.780 -3.294 1.00 0.00 C ATOM 649 C GLN 1 50 -8.695 3.850 -2.819 1.00 0.00 C ATOM 650 O GLN 1 50 -9.096 4.941 -2.414 1.00 0.00 O ATOM 651 CB GLN 1 50 -11.088 3.113 -2.816 1.00 0.00 C ATOM 652 CG GLN 1 50 -12.112 2.041 -3.150 1.00 0.00 C ATOM 653 CD GLN 1 50 -13.469 2.619 -3.502 1.00 0.00 C ATOM 654 OE1 GLN 1 50 -13.588 3.447 -4.405 1.00 0.00 O ATOM 655 NE2 GLN 1 50 -14.501 2.185 -2.787 1.00 0.00 N ATOM 0 H GLN 1 50 -9.040 0.795 -3.543 1.00 0.00 H new ATOM 0 HA GLN 1 50 -9.668 2.760 -4.384 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 -11.071 3.264 -1.737 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 -11.402 4.055 -3.265 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 -11.748 1.444 -3.986 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -12.218 1.367 -2.300 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 -14.356 1.498 -2.048 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 -15.438 2.539 -2.977 1.00 0.00 H new ATOM 664 N CYS 1 51 -7.408 3.520 -2.865 1.00 0.00 N ATOM 665 CA CYS 1 51 -6.360 4.440 -2.433 1.00 0.00 C ATOM 666 C CYS 1 51 -6.484 4.747 -0.941 1.00 0.00 C ATOM 667 O CYS 1 51 -6.045 5.797 -0.474 1.00 0.00 O ATOM 668 CB CYS 1 51 -6.403 5.733 -3.250 1.00 0.00 C ATOM 669 SG CYS 1 51 -5.437 5.660 -4.797 1.00 0.00 S ATOM 0 H CYS 1 51 -7.064 2.619 -3.198 1.00 0.00 H new ATOM 0 HA CYS 1 51 -5.398 3.956 -2.603 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 -7.440 5.965 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 -6.027 6.552 -2.637 1.00 0.00 H new ATOM 674 N ARG 1 52 -7.079 3.817 -0.196 1.00 0.00 N ATOM 675 CA ARG 1 52 -7.253 3.976 1.244 1.00 0.00 C ATOM 676 C ARG 1 52 -7.126 2.627 1.948 1.00 0.00 C ATOM 677 O ARG 1 52 -7.750 1.647 1.541 1.00 0.00 O ATOM 678 CB ARG 1 52 -8.616 4.601 1.550 1.00 0.00 C ATOM 679 CG ARG 1 52 -8.642 5.400 2.843 1.00 0.00 C ATOM 680 CD ARG 1 52 -9.583 6.590 2.742 1.00 0.00 C ATOM 681 NE ARG 1 52 -9.067 7.758 3.453 1.00 0.00 N ATOM 682 CZ ARG 1 52 -9.600 8.974 3.367 1.00 0.00 C ATOM 683 NH1 ARG 1 52 -10.665 9.187 2.602 1.00 0.00 N ATOM 684 NH2 ARG 1 52 -9.069 9.981 4.047 1.00 0.00 N ATOM 0 H ARG 1 52 -7.449 2.943 -0.569 1.00 0.00 H new ATOM 0 HA ARG 1 52 -6.471 4.639 1.614 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 -8.901 5.253 0.724 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 -9.365 3.811 1.606 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 -8.955 4.755 3.664 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 -7.636 5.749 3.077 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 -9.736 6.843 1.693 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 -10.556 6.318 3.150 1.00 0.00 H new ATOM 0 HE ARG 1 52 -8.250 7.634 4.051 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 -11.078 8.416 2.077 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 -11.070 10.121 2.540 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 -8.252 9.824 4.636 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 -9.478 10.913 3.981 1.00 0.00 H new ATOM 698 N PHE 1 53 -6.311 2.575 3.000 1.00 0.00 N ATOM 699 CA PHE 1 53 -6.108 1.333 3.741 1.00 0.00 C ATOM 700 C PHE 1 53 -7.419 0.796 4.286 1.00 0.00 C ATOM 701 O PHE 1 53 -8.279 1.554 4.733 1.00 0.00 O ATOM 702 CB PHE 1 53 -5.120 1.530 4.898 1.00 0.00 C ATOM 703 CG PHE 1 53 -3.686 1.626 4.462 1.00 0.00 C ATOM 704 CD1 PHE 1 53 -3.253 0.984 3.314 1.00 0.00 C ATOM 705 CD2 PHE 1 53 -2.772 2.359 5.201 1.00 0.00 C ATOM 706 CE1 PHE 1 53 -1.940 1.069 2.911 1.00 0.00 C ATOM 707 CE2 PHE 1 53 -1.452 2.448 4.801 1.00 0.00 C ATOM 708 CZ PHE 1 53 -1.035 1.801 3.654 1.00 0.00 C ATOM 0 H PHE 1 53 -5.784 3.373 3.356 1.00 0.00 H new ATOM 0 HA PHE 1 53 -5.693 0.609 3.040 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 -5.386 2.437 5.440 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 -5.223 0.699 5.596 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 -3.955 0.409 2.728 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 -3.094 2.866 6.099 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 -1.617 0.563 2.013 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 -0.748 3.023 5.384 1.00 0.00 H new ATOM 0 HZ PHE 1 53 -0.004 1.867 3.339 1.00 0.00 H new ATOM 718 N LYS 1 54 -7.554 -0.522 4.259 1.00 0.00 N ATOM 719 CA LYS 1 54 -8.751 -1.169 4.766 1.00 0.00 C ATOM 720 C LYS 1 54 -8.789 -1.053 6.284 1.00 0.00 C ATOM 721 O LYS 1 54 -7.924 -1.589 6.973 1.00 0.00 O ATOM 722 CB LYS 1 54 -8.781 -2.639 4.340 1.00 0.00 C ATOM 723 CG LYS 1 54 -9.753 -2.928 3.208 1.00 0.00 C ATOM 724 CD LYS 1 54 -9.207 -3.989 2.265 1.00 0.00 C ATOM 725 CE LYS 1 54 -9.871 -3.922 0.899 1.00 0.00 C ATOM 726 NZ LYS 1 54 -10.332 -5.261 0.439 1.00 0.00 N ATOM 0 H LYS 1 54 -6.850 -1.162 3.892 1.00 0.00 H new ATOM 0 HA LYS 1 54 -9.629 -0.675 4.350 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 -7.779 -2.939 4.032 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -9.047 -3.252 5.201 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -10.705 -3.261 3.620 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -9.949 -2.011 2.652 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -8.131 -3.858 2.153 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -9.364 -4.977 2.698 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -10.721 -3.240 0.941 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -9.169 -3.511 0.174 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -10.779 -5.172 -0.496 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -9.518 -5.905 0.374 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -11.022 -5.643 1.117 1.00 0.00 H new ATOM 740 N LYS 1 55 -9.785 -0.336 6.797 1.00 0.00 N ATOM 741 CA LYS 1 55 -9.930 -0.132 8.236 1.00 0.00 C ATOM 742 C LYS 1 55 -9.586 -1.395 9.013 1.00 0.00 C ATOM 743 O LYS 1 55 -10.096 -2.480 8.716 1.00 0.00 O ATOM 744 CB LYS 1 55 -11.358 0.309 8.566 1.00 0.00 C ATOM 745 CG LYS 1 55 -11.578 0.602 10.041 1.00 0.00 C ATOM 746 CD LYS 1 55 -12.985 1.114 10.303 1.00 0.00 C ATOM 747 CE LYS 1 55 -13.325 1.074 11.784 1.00 0.00 C ATOM 748 NZ LYS 1 55 -14.291 2.142 12.161 1.00 0.00 N ATOM 0 H LYS 1 55 -10.507 0.115 6.235 1.00 0.00 H new ATOM 0 HA LYS 1 55 -9.232 0.650 8.534 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 -11.597 1.201 7.987 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 -12.052 -0.470 8.251 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 -11.405 -0.303 10.623 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 -10.852 1.341 10.378 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 -13.076 2.136 9.935 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 -13.702 0.510 9.747 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 -13.745 0.100 12.034 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 -12.412 1.187 12.369 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 -14.497 2.080 13.179 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 -13.880 3.073 11.947 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 -15.172 2.020 11.622 1.00 0.00 H new ATOM 762 N ALA 1 56 -8.709 -1.252 10.006 1.00 0.00 N ATOM 763 CA ALA 1 56 -8.295 -2.382 10.822 1.00 0.00 C ATOM 764 C ALA 1 56 -9.485 -3.266 11.136 1.00 0.00 C ATOM 765 O ALA 1 56 -10.582 -2.779 11.408 1.00 0.00 O ATOM 766 CB ALA 1 56 -7.639 -1.920 12.108 1.00 0.00 C ATOM 0 H ALA 1 56 -8.275 -0.365 10.261 1.00 0.00 H new ATOM 0 HA ALA 1 56 -7.562 -2.955 10.254 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 -7.341 -2.788 12.696 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 -6.759 -1.321 11.873 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 -8.345 -1.319 12.681 1.00 0.00 H new ATOM 772 N GLY 1 57 -9.270 -4.561 11.063 1.00 0.00 N ATOM 773 CA GLY 1 57 -10.349 -5.494 11.308 1.00 0.00 C ATOM 774 C GLY 1 57 -10.763 -6.187 10.031 1.00 0.00 C ATOM 775 O GLY 1 57 -11.439 -7.215 10.062 1.00 0.00 O ATOM 0 H GLY 1 57 -8.371 -4.988 10.839 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -10.035 -6.235 12.043 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 -11.202 -4.966 11.733 1.00 0.00 H new ATOM 779 N THR 1 58 -10.333 -5.629 8.898 1.00 0.00 N ATOM 780 CA THR 1 58 -10.632 -6.211 7.602 1.00 0.00 C ATOM 781 C THR 1 58 -9.713 -7.402 7.358 1.00 0.00 C ATOM 782 O THR 1 58 -8.490 -7.265 7.385 1.00 0.00 O ATOM 783 CB THR 1 58 -10.448 -5.175 6.493 1.00 0.00 C ATOM 784 OG1 THR 1 58 -11.315 -4.072 6.685 1.00 0.00 O ATOM 785 CG2 THR 1 58 -10.714 -5.737 5.118 1.00 0.00 C ATOM 0 H THR 1 58 -9.777 -4.775 8.859 1.00 0.00 H new ATOM 0 HA THR 1 58 -11.670 -6.543 7.594 1.00 0.00 H new ATOM 0 HB THR 1 58 -9.405 -4.864 6.551 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -10.948 -3.484 7.378 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -10.568 -4.956 4.371 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -10.027 -6.560 4.922 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -11.740 -6.101 5.066 1.00 0.00 H new ATOM 793 N VAL 1 59 -10.298 -8.572 7.142 1.00 0.00 N ATOM 794 CA VAL 1 59 -9.511 -9.776 6.921 1.00 0.00 C ATOM 795 C VAL 1 59 -8.988 -9.861 5.491 1.00 0.00 C ATOM 796 O VAL 1 59 -9.762 -9.854 4.534 1.00 0.00 O ATOM 797 CB VAL 1 59 -10.323 -11.048 7.237 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -11.514 -11.173 6.298 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -9.438 -12.283 7.154 1.00 0.00 C ATOM 0 H VAL 1 59 -11.308 -8.712 7.115 1.00 0.00 H new ATOM 0 HA VAL 1 59 -8.662 -9.713 7.602 1.00 0.00 H new ATOM 0 HB VAL 1 59 -10.702 -10.968 8.256 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -12.073 -12.077 6.538 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -12.162 -10.304 6.414 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -11.161 -11.227 5.268 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -10.029 -13.170 7.380 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -9.026 -12.368 6.149 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -8.624 -12.196 7.874 1.00 0.00 H new ATOM 809 N CYS 1 60 -7.668 -9.950 5.356 1.00 0.00 N ATOM 810 CA CYS 1 60 -7.039 -10.046 4.038 1.00 0.00 C ATOM 811 C CYS 1 60 -6.534 -11.462 3.760 1.00 0.00 C ATOM 812 O CYS 1 60 -6.392 -11.863 2.604 1.00 0.00 O ATOM 813 CB CYS 1 60 -5.875 -9.063 3.926 1.00 0.00 C ATOM 814 SG CYS 1 60 -6.225 -7.411 4.597 1.00 0.00 S ATOM 0 H CYS 1 60 -7.014 -9.958 6.138 1.00 0.00 H new ATOM 0 HA CYS 1 60 -7.799 -9.797 3.298 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -5.012 -9.479 4.447 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -5.597 -8.965 2.877 1.00 0.00 H new ATOM 819 N ARG 1 61 -6.255 -12.209 4.822 1.00 0.00 N ATOM 820 CA ARG 1 61 -5.753 -13.577 4.689 1.00 0.00 C ATOM 821 C ARG 1 61 -6.273 -14.461 5.823 1.00 0.00 C ATOM 822 O ARG 1 61 -6.962 -13.991 6.728 1.00 0.00 O ATOM 823 CB ARG 1 61 -4.215 -13.579 4.685 1.00 0.00 C ATOM 824 CG ARG 1 61 -3.596 -14.788 3.997 1.00 0.00 C ATOM 825 CD ARG 1 61 -2.152 -14.531 3.584 1.00 0.00 C ATOM 826 NE ARG 1 61 -1.340 -14.005 4.684 1.00 0.00 N ATOM 827 CZ ARG 1 61 -1.001 -12.723 4.815 1.00 0.00 C ATOM 828 NH1 ARG 1 61 -1.426 -11.818 3.941 1.00 0.00 N ATOM 829 NH2 ARG 1 61 -0.238 -12.342 5.830 1.00 0.00 N ATOM 0 H ARG 1 61 -6.367 -11.893 5.785 1.00 0.00 H new ATOM 0 HA ARG 1 61 -6.114 -13.982 3.744 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -3.863 -12.674 4.191 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -3.860 -13.539 5.715 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -3.634 -15.646 4.668 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -4.185 -15.045 3.117 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -1.710 -15.459 3.222 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -2.135 -13.825 2.754 1.00 0.00 H new ATOM 0 HE ARG 1 61 -1.014 -14.661 5.394 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 -2.018 -12.102 3.160 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 -1.161 -10.839 4.051 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 0.088 -13.030 6.509 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 0.023 -11.361 5.932 1.00 0.00 H new ATOM 843 N ILE 1 62 -5.932 -15.743 5.768 1.00 0.00 N ATOM 844 CA ILE 1 62 -6.347 -16.695 6.786 1.00 0.00 C ATOM 845 C ILE 1 62 -5.728 -18.056 6.518 1.00 0.00 C ATOM 846 O ILE 1 62 -5.762 -18.557 5.394 1.00 0.00 O ATOM 847 CB ILE 1 62 -7.880 -16.831 6.854 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -8.284 -17.919 7.855 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -8.449 -17.133 5.477 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -7.824 -17.640 9.269 1.00 0.00 C ATOM 0 H ILE 1 62 -5.365 -16.147 5.023 1.00 0.00 H new ATOM 0 HA ILE 1 62 -5.998 -16.315 7.746 1.00 0.00 H new ATOM 0 HB ILE 1 62 -8.293 -15.882 7.197 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -9.369 -18.023 7.848 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -7.871 -18.873 7.529 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -9.533 -17.226 5.544 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -8.196 -16.323 4.793 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -8.027 -18.067 5.106 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -8.145 -18.451 9.923 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -6.737 -17.566 9.290 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -8.258 -16.702 9.615 1.00 0.00 H new ATOM 862 N ALA 1 63 -5.158 -18.646 7.556 1.00 0.00 N ATOM 863 CA ALA 1 63 -4.524 -19.949 7.426 1.00 0.00 C ATOM 864 C ALA 1 63 -5.555 -21.024 7.091 1.00 0.00 C ATOM 865 O ALA 1 63 -5.754 -21.352 5.922 1.00 0.00 O ATOM 866 CB ALA 1 63 -3.740 -20.295 8.682 1.00 0.00 C ATOM 0 H ALA 1 63 -5.121 -18.246 8.494 1.00 0.00 H new ATOM 0 HA ALA 1 63 -3.816 -19.906 6.598 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -3.275 -21.273 8.562 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -2.968 -19.544 8.848 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -4.415 -20.316 9.538 1.00 0.00 H new ATOM 872 N ARG 1 64 -6.219 -21.563 8.113 1.00 0.00 N ATOM 873 CA ARG 1 64 -7.241 -22.595 7.905 1.00 0.00 C ATOM 874 C ARG 1 64 -7.692 -23.211 9.229 1.00 0.00 C ATOM 875 O ARG 1 64 -7.276 -24.314 9.582 1.00 0.00 O ATOM 876 CB ARG 1 64 -6.718 -23.698 6.974 1.00 0.00 C ATOM 877 CG ARG 1 64 -7.618 -23.959 5.776 1.00 0.00 C ATOM 878 CD ARG 1 64 -7.097 -23.270 4.525 1.00 0.00 C ATOM 879 NE ARG 1 64 -7.606 -23.892 3.305 1.00 0.00 N ATOM 880 CZ ARG 1 64 -7.129 -25.026 2.797 1.00 0.00 C ATOM 881 NH1 ARG 1 64 -6.133 -25.664 3.399 1.00 0.00 N ATOM 882 NH2 ARG 1 64 -7.649 -25.524 1.683 1.00 0.00 N ATOM 0 H ARG 1 64 -6.071 -21.306 9.089 1.00 0.00 H new ATOM 0 HA ARG 1 64 -8.100 -22.111 7.440 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -5.725 -23.422 6.619 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -6.608 -24.621 7.543 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -7.687 -25.032 5.599 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -8.626 -23.606 5.994 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -7.385 -22.219 4.543 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -6.007 -23.302 4.521 1.00 0.00 H new ATOM 0 HE ARG 1 64 -8.372 -23.430 2.814 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -5.729 -25.286 4.256 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 -5.772 -26.533 3.005 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 -8.414 -25.038 1.216 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 -7.283 -26.393 1.294 1.00 0.00 H new ATOM 896 N GLY 1 65 -8.549 -22.500 9.957 1.00 0.00 N ATOM 897 CA GLY 1 65 -9.036 -23.012 11.228 1.00 0.00 C ATOM 898 C GLY 1 65 -9.618 -21.932 12.120 1.00 0.00 C ATOM 899 O GLY 1 65 -10.475 -22.211 12.960 1.00 0.00 O ATOM 0 H GLY 1 65 -8.913 -21.585 9.693 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -9.797 -23.769 11.040 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -8.217 -23.506 11.752 1.00 0.00 H new ATOM 903 N ASP 1 66 -9.145 -20.700 11.945 1.00 0.00 N ATOM 904 CA ASP 1 66 -9.609 -19.563 12.742 1.00 0.00 C ATOM 905 C ASP 1 66 -8.880 -19.518 14.080 1.00 0.00 C ATOM 906 O ASP 1 66 -9.415 -19.921 15.112 1.00 0.00 O ATOM 907 CB ASP 1 66 -11.124 -19.624 12.965 1.00 0.00 C ATOM 908 CG ASP 1 66 -11.796 -18.284 12.743 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -11.728 -17.427 13.650 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -12.391 -18.090 11.662 1.00 0.00 O ATOM 0 H ASP 1 66 -8.435 -20.461 11.253 1.00 0.00 H new ATOM 0 HA ASP 1 66 -9.385 -18.652 12.187 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -11.558 -20.361 12.290 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -11.325 -19.964 13.981 1.00 0.00 H new ATOM 915 N TRP 1 67 -7.647 -19.035 14.039 1.00 0.00 N ATOM 916 CA TRP 1 67 -6.807 -18.938 15.228 1.00 0.00 C ATOM 917 C TRP 1 67 -6.400 -17.494 15.479 1.00 0.00 C ATOM 918 O TRP 1 67 -6.836 -16.862 16.440 1.00 0.00 O ATOM 919 CB TRP 1 67 -5.554 -19.803 15.044 1.00 0.00 C ATOM 920 CG TRP 1 67 -5.428 -20.361 13.657 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -5.143 -19.671 12.509 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -5.603 -21.725 13.268 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -5.144 -20.520 11.439 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -5.413 -21.789 11.877 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -5.900 -22.897 13.962 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -5.510 -22.981 11.168 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -5.997 -24.083 13.259 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -5.801 -24.117 11.873 1.00 0.00 C ATOM 0 H TRP 1 67 -7.200 -18.700 13.185 1.00 0.00 H new ATOM 0 HA TRP 1 67 -7.375 -19.294 16.087 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -4.670 -19.207 15.272 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -5.578 -20.625 15.760 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -4.946 -18.610 12.457 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -4.972 -20.252 10.470 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -6.052 -22.879 15.031 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -5.361 -23.009 10.099 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -6.227 -24.997 13.786 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -5.881 -25.059 11.350 1.00 0.00 H new ATOM 939 N ASN 1 68 -5.560 -16.989 14.590 1.00 0.00 N ATOM 940 CA ASN 1 68 -5.070 -15.622 14.671 1.00 0.00 C ATOM 941 C ASN 1 68 -5.705 -14.775 13.586 1.00 0.00 C ATOM 942 O ASN 1 68 -6.024 -13.605 13.797 1.00 0.00 O ATOM 943 CB ASN 1 68 -3.555 -15.589 14.502 1.00 0.00 C ATOM 944 CG ASN 1 68 -2.858 -16.733 15.214 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -2.854 -17.904 14.586 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -2.331 -16.567 16.314 1.00 0.00 N flip ATOM 0 H ASN 1 68 -5.199 -17.514 13.793 1.00 0.00 H new ATOM 0 HA ASN 1 68 -5.334 -15.223 15.650 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -3.312 -15.626 13.440 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -3.172 -14.643 14.884 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -2.358 -15.650 16.759 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -1.867 -17.347 16.780 1.00 0.00 H new ATOM 953 N ASP 1 69 -5.877 -15.382 12.417 1.00 0.00 N ATOM 954 CA ASP 1 69 -6.468 -14.700 11.279 1.00 0.00 C ATOM 955 C ASP 1 69 -5.587 -13.559 10.806 1.00 0.00 C ATOM 956 O ASP 1 69 -4.692 -13.107 11.520 1.00 0.00 O ATOM 957 CB ASP 1 69 -7.841 -14.148 11.641 1.00 0.00 C ATOM 958 CG ASP 1 69 -8.945 -15.173 11.473 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -8.958 -16.162 12.236 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -9.796 -14.987 10.578 1.00 0.00 O ATOM 0 H ASP 1 69 -5.613 -16.350 12.235 1.00 0.00 H new ATOM 0 HA ASP 1 69 -6.566 -15.430 10.476 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -7.828 -13.800 12.674 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -8.057 -13.282 11.016 1.00 0.00 H new ATOM 965 N ASP 1 70 -5.868 -13.085 9.605 1.00 0.00 N ATOM 966 CA ASP 1 70 -5.130 -11.977 9.031 1.00 0.00 C ATOM 967 C ASP 1 70 -6.034 -10.768 8.935 1.00 0.00 C ATOM 968 O ASP 1 70 -7.095 -10.829 8.319 1.00 0.00 O ATOM 969 CB ASP 1 70 -4.585 -12.352 7.660 1.00 0.00 C ATOM 970 CG ASP 1 70 -3.746 -11.247 7.052 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -3.790 -10.114 7.575 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -3.050 -11.511 6.051 1.00 0.00 O ATOM 0 H ASP 1 70 -6.607 -13.454 9.006 1.00 0.00 H new ATOM 0 HA ASP 1 70 -4.283 -11.738 9.674 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -3.983 -13.257 7.746 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -5.415 -12.584 6.993 1.00 0.00 H new ATOM 977 N TYR 1 71 -5.636 -9.682 9.581 1.00 0.00 N ATOM 978 CA TYR 1 71 -6.460 -8.490 9.592 1.00 0.00 C ATOM 979 C TYR 1 71 -5.685 -7.210 9.350 1.00 0.00 C ATOM 980 O TYR 1 71 -4.560 -7.039 9.819 1.00 0.00 O ATOM 981 CB TYR 1 71 -7.173 -8.395 10.927 1.00 0.00 C ATOM 982 CG TYR 1 71 -8.331 -9.340 11.031 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -9.502 -9.070 10.356 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -8.252 -10.496 11.791 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -10.579 -9.918 10.429 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -9.322 -11.360 11.877 1.00 0.00 C ATOM 987 CZ TYR 1 71 -10.490 -11.068 11.194 1.00 0.00 C ATOM 988 OH TYR 1 71 -11.564 -11.924 11.273 1.00 0.00 O ATOM 0 H TYR 1 71 -4.759 -9.604 10.097 1.00 0.00 H new ATOM 0 HA TYR 1 71 -7.166 -8.588 8.767 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -6.465 -8.605 11.729 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -7.527 -7.375 11.074 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -9.574 -8.174 9.758 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -7.340 -10.723 12.323 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -11.489 -9.690 9.894 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -9.250 -12.258 12.473 1.00 0.00 H new ATOM 0 HH TYR 1 71 -11.336 -12.683 11.849 1.00 0.00 H new ATOM 998 N CYS 1 72 -6.330 -6.303 8.632 1.00 0.00 N ATOM 999 CA CYS 1 72 -5.755 -5.006 8.329 1.00 0.00 C ATOM 1000 C CYS 1 72 -5.506 -4.232 9.619 1.00 0.00 C ATOM 1001 O CYS 1 72 -6.079 -4.550 10.662 1.00 0.00 O ATOM 1002 CB CYS 1 72 -6.706 -4.218 7.431 1.00 0.00 C ATOM 1003 SG CYS 1 72 -6.291 -4.270 5.660 1.00 0.00 S ATOM 0 H CYS 1 72 -7.263 -6.447 8.245 1.00 0.00 H new ATOM 0 HA CYS 1 72 -4.806 -5.150 7.812 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -7.716 -4.605 7.566 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 -6.716 -3.178 7.758 1.00 0.00 H new ATOM 1008 N THR 1 73 -4.652 -3.218 9.545 1.00 0.00 N ATOM 1009 CA THR 1 73 -4.334 -2.406 10.714 1.00 0.00 C ATOM 1010 C THR 1 73 -4.693 -0.937 10.492 1.00 0.00 C ATOM 1011 O THR 1 73 -4.719 -0.149 11.438 1.00 0.00 O ATOM 1012 CB THR 1 73 -2.851 -2.543 11.055 1.00 0.00 C ATOM 1013 OG1 THR 1 73 -2.053 -1.838 10.121 1.00 0.00 O ATOM 1014 CG2 THR 1 73 -2.380 -3.982 11.071 1.00 0.00 C ATOM 0 H THR 1 73 -4.169 -2.939 8.691 1.00 0.00 H new ATOM 0 HA THR 1 73 -4.932 -2.769 11.550 1.00 0.00 H new ATOM 0 HB THR 1 73 -2.741 -2.126 12.056 1.00 0.00 H new ATOM 0 HG1 THR 1 73 -1.107 -1.937 10.358 1.00 0.00 H new ATOM 0 HG21 THR 1 73 -1.319 -4.015 11.319 1.00 0.00 H new ATOM 0 HG22 THR 1 73 -2.945 -4.541 11.817 1.00 0.00 H new ATOM 0 HG23 THR 1 73 -2.537 -4.427 10.088 1.00 0.00 H new ATOM 1022 N GLY 1 74 -4.975 -0.571 9.244 1.00 0.00 N ATOM 1023 CA GLY 1 74 -5.332 0.802 8.938 1.00 0.00 C ATOM 1024 C GLY 1 74 -4.150 1.752 9.020 1.00 0.00 C ATOM 1025 O GLY 1 74 -4.320 2.968 8.934 1.00 0.00 O ATOM 0 H GLY 1 74 -4.962 -1.200 8.441 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 -5.759 0.847 7.936 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 -6.107 1.133 9.629 1.00 0.00 H new ATOM 1029 N LYS 1 75 -2.950 1.202 9.183 1.00 0.00 N ATOM 1030 CA LYS 1 75 -1.743 2.017 9.272 1.00 0.00 C ATOM 1031 C LYS 1 75 -0.679 1.532 8.290 1.00 0.00 C ATOM 1032 O LYS 1 75 0.491 1.896 8.402 1.00 0.00 O ATOM 1033 CB LYS 1 75 -1.183 1.991 10.696 1.00 0.00 C ATOM 1034 CG LYS 1 75 -2.255 2.002 11.776 1.00 0.00 C ATOM 1035 CD LYS 1 75 -2.292 0.688 12.540 1.00 0.00 C ATOM 1036 CE LYS 1 75 -3.338 0.714 13.643 1.00 0.00 C ATOM 1037 NZ LYS 1 75 -3.753 -0.658 14.046 1.00 0.00 N ATOM 0 H LYS 1 75 -2.788 0.198 9.256 1.00 0.00 H new ATOM 0 HA LYS 1 75 -2.013 3.041 9.013 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 -0.566 1.101 10.818 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 -0.530 2.853 10.836 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 -2.066 2.822 12.469 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 -3.228 2.187 11.322 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 -2.508 -0.129 11.851 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 -1.311 0.489 12.972 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 -2.939 1.242 14.509 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 -4.210 1.272 13.303 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 -4.348 -0.605 14.897 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 -4.292 -1.098 13.274 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 -2.909 -1.230 14.249 1.00 0.00 H new ATOM 1051 N SER 1 76 -1.090 0.709 7.328 1.00 0.00 N ATOM 1052 CA SER 1 76 -0.167 0.180 6.332 1.00 0.00 C ATOM 1053 C SER 1 76 -0.906 -0.664 5.299 1.00 0.00 C ATOM 1054 O SER 1 76 -2.054 -1.055 5.507 1.00 0.00 O ATOM 1055 CB SER 1 76 0.920 -0.658 7.008 1.00 0.00 C ATOM 1056 OG SER 1 76 2.016 0.149 7.401 1.00 0.00 O ATOM 0 H SER 1 76 -2.055 0.396 7.219 1.00 0.00 H new ATOM 0 HA SER 1 76 0.298 1.023 5.821 1.00 0.00 H new ATOM 0 HB2 SER 1 76 0.505 -1.162 7.880 1.00 0.00 H new ATOM 0 HB3 SER 1 76 1.263 -1.434 6.324 1.00 0.00 H new ATOM 0 HG SER 1 76 1.686 1.011 7.731 1.00 0.00 H new ATOM 1062 N SER 1 77 -0.236 -0.943 4.185 1.00 0.00 N ATOM 1063 CA SER 1 77 -0.822 -1.744 3.116 1.00 0.00 C ATOM 1064 C SER 1 77 -0.583 -3.234 3.347 1.00 0.00 C ATOM 1065 O SER 1 77 -0.797 -4.050 2.450 1.00 0.00 O ATOM 1066 CB SER 1 77 -0.235 -1.334 1.764 1.00 0.00 C ATOM 1067 OG SER 1 77 -1.229 -1.333 0.753 1.00 0.00 O ATOM 0 H SER 1 77 0.715 -0.625 3.999 1.00 0.00 H new ATOM 0 HA SER 1 77 -1.897 -1.563 3.115 1.00 0.00 H new ATOM 0 HB2 SER 1 77 0.208 -0.341 1.843 1.00 0.00 H new ATOM 0 HB3 SER 1 77 0.566 -2.020 1.489 1.00 0.00 H new ATOM 0 HG SER 1 77 -0.927 -0.786 -0.002 1.00 0.00 H new ATOM 1073 N ASP 1 78 -0.131 -3.586 4.547 1.00 0.00 N ATOM 1074 CA ASP 1 78 0.143 -4.978 4.878 1.00 0.00 C ATOM 1075 C ASP 1 78 -0.896 -5.529 5.847 1.00 0.00 C ATOM 1076 O ASP 1 78 -1.354 -4.830 6.751 1.00 0.00 O ATOM 1077 CB ASP 1 78 1.542 -5.114 5.482 1.00 0.00 C ATOM 1078 CG ASP 1 78 2.601 -4.418 4.649 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 3.034 -5.000 3.632 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 2.998 -3.292 5.015 1.00 0.00 O ATOM 0 H ASP 1 78 0.053 -2.927 5.304 1.00 0.00 H new ATOM 0 HA ASP 1 78 0.092 -5.557 3.956 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 1.542 -4.696 6.489 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 1.793 -6.170 5.576 1.00 0.00 H new ATOM 1085 N CYS 1 79 -1.259 -6.790 5.650 1.00 0.00 N ATOM 1086 CA CYS 1 79 -2.240 -7.452 6.499 1.00 0.00 C ATOM 1087 C CYS 1 79 -1.607 -8.638 7.228 1.00 0.00 C ATOM 1088 O CYS 1 79 -1.430 -9.707 6.645 1.00 0.00 O ATOM 1089 CB CYS 1 79 -3.425 -7.927 5.655 1.00 0.00 C ATOM 1090 SG CYS 1 79 -5.037 -7.313 6.238 1.00 0.00 S ATOM 0 H CYS 1 79 -0.886 -7.378 4.905 1.00 0.00 H new ATOM 0 HA CYS 1 79 -2.594 -6.738 7.243 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -3.276 -7.606 4.624 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -3.442 -9.017 5.651 1.00 0.00 H new ATOM 1095 N PRO 1 80 -1.252 -8.467 8.515 1.00 0.00 N ATOM 1096 CA PRO 1 80 -0.634 -9.537 9.310 1.00 0.00 C ATOM 1097 C PRO 1 80 -1.607 -10.672 9.619 1.00 0.00 C ATOM 1098 O PRO 1 80 -2.710 -10.437 10.110 1.00 0.00 O ATOM 1099 CB PRO 1 80 -0.218 -8.823 10.599 1.00 0.00 C ATOM 1100 CG PRO 1 80 -1.147 -7.665 10.706 1.00 0.00 C ATOM 1101 CD PRO 1 80 -1.421 -7.226 9.295 1.00 0.00 C ATOM 0 HA PRO 1 80 0.193 -10.011 8.781 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 -0.306 -9.482 11.463 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 0.820 -8.495 10.552 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 -2.069 -7.949 11.213 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 -0.700 -6.858 11.287 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 -2.426 -6.818 9.189 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 -0.726 -6.450 8.973 1.00 0.00 H new ATOM 1109 N TRP 1 81 -1.187 -11.901 9.325 1.00 0.00 N ATOM 1110 CA TRP 1 81 -2.020 -13.082 9.566 1.00 0.00 C ATOM 1111 C TRP 1 81 -1.742 -13.718 10.923 1.00 0.00 C ATOM 1112 O TRP 1 81 -2.530 -14.525 11.418 1.00 0.00 O ATOM 1113 CB TRP 1 81 -1.830 -14.112 8.458 1.00 0.00 C ATOM 1114 CG TRP 1 81 -0.433 -14.637 8.309 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 0.721 -14.152 8.860 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 -0.059 -15.765 7.530 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 1.790 -14.916 8.452 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 1.331 -15.915 7.634 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -0.780 -16.660 6.751 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 2.017 -16.933 6.979 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 -0.105 -17.673 6.100 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 1.283 -17.802 6.217 1.00 0.00 C ATOM 0 H TRP 1 81 -0.274 -12.107 8.919 1.00 0.00 H new ATOM 0 HA TRP 1 81 -3.056 -12.743 9.567 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -2.499 -14.952 8.646 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -2.136 -13.666 7.512 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 0.784 -13.297 9.517 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 2.764 -14.764 8.715 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -1.852 -16.565 6.656 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 3.089 -17.034 7.068 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -0.656 -18.375 5.492 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 1.786 -18.603 5.696 1.00 0.00 H new ATOM 1133 N ASN 1 82 -0.625 -13.346 11.514 1.00 0.00 N ATOM 1134 CA ASN 1 82 -0.226 -13.865 12.818 1.00 0.00 C ATOM 1135 C ASN 1 82 -0.031 -15.375 12.768 1.00 0.00 C ATOM 1136 O ASN 1 82 -0.984 -16.139 12.916 1.00 0.00 O ATOM 1137 CB ASN 1 82 -1.274 -13.512 13.873 1.00 0.00 C ATOM 1138 CG ASN 1 82 -1.140 -12.085 14.368 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -0.035 -11.549 14.459 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -2.267 -11.462 14.692 1.00 0.00 N ATOM 0 H ASN 1 82 0.033 -12.679 11.111 1.00 0.00 H new ATOM 0 HA ASN 1 82 0.724 -13.403 13.088 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -2.270 -13.656 13.454 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -1.181 -14.196 14.716 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -2.239 -10.501 15.032 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -3.161 -11.945 14.601 1.00 0.00 H new ATOM 1147 N HIS 1 83 1.211 -15.800 12.560 1.00 0.00 N ATOM 1148 CA HIS 1 83 1.528 -17.220 12.492 1.00 0.00 C ATOM 1149 C HIS 1 83 3.011 -17.463 12.751 1.00 0.00 C ATOM 1150 O HIS 1 83 3.666 -16.565 13.321 1.00 0.00 O ATOM 1151 CB HIS 1 83 1.136 -17.781 11.126 1.00 0.00 C ATOM 1152 CG HIS 1 83 -0.326 -18.067 11.007 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -1.337 -17.327 10.492 1.00 0.00 N flip ATOM 1154 CD2 HIS 1 83 -0.902 -19.233 11.463 1.00 0.00 C flip ATOM 1155 CE1 HIS 1 83 -2.491 -18.053 10.646 1.00 0.00 C flip ATOM 1156 NE2 HIS 1 83 -2.201 -19.199 11.234 1.00 0.00 N flip ATOM 1157 OXT HIS 1 83 3.506 -18.549 12.382 1.00 0.00 O ATOM 0 H HIS 1 83 2.013 -15.182 12.436 1.00 0.00 H new ATOM 0 HA HIS 1 83 0.958 -17.733 13.267 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 1.425 -17.071 10.352 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 1.696 -18.698 10.942 1.00 0.00 H new ATOM 0 HD1 HIS 1 83 -1.256 -16.403 10.069 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 -0.373 -20.048 11.934 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -3.477 -17.738 10.336 1.00 0.00 H new ATOM 0 HE2 HIS 1 83 -2.868 -19.933 11.471 1.00 0.00 H new TER 1166 HIS 1 83