USER MOD reduce.3.24.130724 H: found=0, std=0, add=580, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 581 hydrogens (2 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 NoAdj-H: A 70 HIS HD1 : A 70 HIS ND1 : A 102 CUCU :(H bumps) USER MOD Set 1.1: A 46 THR OG1 : rot 160:sc= 0.316 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 37 ASN :FLIP amide:sc= -1.09! C(o=-5.2!,f=-2.5!) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= -1.39 F(o=-4.5!,f=-2.5) USER MOD Set 3.1: A 30 ASN : amide:sc= -6.92! C(o=-7.1!,f=-14!) USER MOD Set 3.2: A 36 MET CE :methyl 169:sc= -0.137 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 165:sc= -0.728 (180deg=-1.33) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.429 K(o=-0.43,f=-1.5) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.394 USER MOD Single : A 13 GLN : amide:sc= -1.34 K(o=-1.3,f=-3.3!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -113:sc= -0.967 (180deg=-2.86!) USER MOD Single : A 19 HIS : no HD1:sc= -0.359 X(o=-0.36,f=-0.0034) USER MOD Single : A 22 LYS NZ :NH3+ -165:sc= -0.176 (180deg=-0.276) USER MOD Single : A 25 LYS NZ :NH3+ -125:sc= 0.0242 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -150:sc= 0 (180deg=-0.38) USER MOD Single : A 31 LYS NZ :NH3+ -105:sc= -0.151 (180deg=-1.65) USER MOD Single : A 34 LYS NZ :NH3+ 133:sc= -0.258 (180deg=-1.34!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -148:sc= -0.3 (180deg=-1.39!) USER MOD Single : A 44 MET CE :methyl -154:sc= -1.19 (180deg=-3.69) USER MOD Single : A 51 LYS NZ :NH3+ -174:sc= -3.12! (180deg=-3.36!) USER MOD Single : A 54 MET CE :methyl 158:sc= -2.18 (180deg=-3.17) USER MOD Single : A 55 LYS NZ :NH3+ -150:sc= -0.311 (180deg=-1.47!) USER MOD Single : A 68 LYS NZ :NH3+ -151:sc= -1.53 (180deg=-2.29) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.866 8.585 -13.287 1.00 0.00 N ATOM 2 CA VAL A 1 -5.525 7.495 -14.060 1.00 0.00 C ATOM 3 C VAL A 1 -6.216 6.537 -13.094 1.00 0.00 C ATOM 4 O VAL A 1 -5.839 5.370 -12.987 1.00 0.00 O ATOM 5 CB VAL A 1 -4.472 6.744 -14.877 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.044 7.599 -16.071 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.254 6.457 -13.995 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.193 9.087 -13.900 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.587 9.252 -12.944 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.358 8.177 -12.476 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.267 7.919 -14.736 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.893 5.805 -15.236 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.294 7.063 -16.652 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.910 7.806 -16.699 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.623 8.538 -15.713 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.502 5.922 -14.575 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.834 7.397 -13.637 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.557 5.847 -13.144 1.00 0.00 H new ATOM 18 N ASP A 2 -7.231 7.038 -12.397 1.00 0.00 N ATOM 19 CA ASP A 2 -7.967 6.217 -11.442 1.00 0.00 C ATOM 20 C ASP A 2 -9.206 6.955 -10.945 1.00 0.00 C ATOM 21 O ASP A 2 -9.292 7.323 -9.774 1.00 0.00 O ATOM 22 CB ASP A 2 -7.069 5.865 -10.255 1.00 0.00 C ATOM 23 CG ASP A 2 -6.357 7.115 -9.751 1.00 0.00 C ATOM 24 OD1 ASP A 2 -5.734 7.784 -10.557 1.00 0.00 O ATOM 25 OD2 ASP A 2 -6.447 7.386 -8.564 1.00 0.00 O ATOM 0 H ASP A 2 -7.561 8.000 -12.474 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.280 5.301 -11.944 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -7.666 5.428 -9.454 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -6.337 5.114 -10.552 1.00 0.00 H new ATOM 30 N MET A 3 -10.162 7.168 -11.843 1.00 0.00 N ATOM 31 CA MET A 3 -11.393 7.864 -11.486 1.00 0.00 C ATOM 32 C MET A 3 -12.343 6.926 -10.744 1.00 0.00 C ATOM 33 O MET A 3 -13.136 7.363 -9.911 1.00 0.00 O ATOM 34 CB MET A 3 -12.079 8.395 -12.746 1.00 0.00 C ATOM 35 CG MET A 3 -12.370 7.234 -13.697 1.00 0.00 C ATOM 36 SD MET A 3 -12.986 7.883 -15.270 1.00 0.00 S ATOM 37 CE MET A 3 -11.376 8.142 -16.055 1.00 0.00 C ATOM 0 H MET A 3 -10.109 6.871 -12.817 1.00 0.00 H new ATOM 0 HA MET A 3 -11.139 8.699 -10.833 1.00 0.00 H new ATOM 0 HB2 MET A 3 -13.006 8.903 -12.481 1.00 0.00 H new ATOM 0 HB3 MET A 3 -11.442 9.130 -13.237 1.00 0.00 H new ATOM 0 HG2 MET A 3 -11.465 6.649 -13.862 1.00 0.00 H new ATOM 0 HG3 MET A 3 -13.107 6.563 -13.255 1.00 0.00 H new ATOM 0 HE1 MET A 3 -11.521 8.547 -17.057 1.00 0.00 H new ATOM 0 HE2 MET A 3 -10.790 8.844 -15.461 1.00 0.00 H new ATOM 0 HE3 MET A 3 -10.846 7.192 -16.121 1.00 0.00 H new ATOM 47 N SER A 4 -12.255 5.637 -11.055 1.00 0.00 N ATOM 48 CA SER A 4 -13.111 4.647 -10.412 1.00 0.00 C ATOM 49 C SER A 4 -12.941 4.694 -8.897 1.00 0.00 C ATOM 50 O SER A 4 -13.904 4.523 -8.148 1.00 0.00 O ATOM 51 CB SER A 4 -12.767 3.249 -10.923 1.00 0.00 C ATOM 52 OG SER A 4 -12.741 3.261 -12.344 1.00 0.00 O ATOM 0 H SER A 4 -11.605 5.256 -11.743 1.00 0.00 H new ATOM 0 HA SER A 4 -14.148 4.878 -10.657 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.799 2.935 -10.533 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.503 2.528 -10.567 1.00 0.00 H new ATOM 0 HG SER A 4 -12.519 2.366 -12.675 1.00 0.00 H new ATOM 58 N ASN A 5 -11.710 4.926 -8.452 1.00 0.00 N ATOM 59 CA ASN A 5 -11.425 4.992 -7.023 1.00 0.00 C ATOM 60 C ASN A 5 -10.064 5.636 -6.779 1.00 0.00 C ATOM 61 O ASN A 5 -9.195 5.622 -7.651 1.00 0.00 O ATOM 62 CB ASN A 5 -11.443 3.587 -6.421 1.00 0.00 C ATOM 63 CG ASN A 5 -11.488 3.671 -4.899 1.00 0.00 C ATOM 64 OD1 ASN A 5 -10.448 3.793 -4.252 1.00 0.00 O ATOM 65 ND2 ASN A 5 -12.638 3.614 -4.286 1.00 0.00 N ATOM 0 H ASN A 5 -10.900 5.070 -9.055 1.00 0.00 H new ATOM 0 HA ASN A 5 -12.193 5.600 -6.545 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -12.309 3.036 -6.789 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -10.557 3.036 -6.737 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -12.677 3.671 -3.268 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -13.498 3.513 -4.824 1.00 0.00 H new ATOM 72 N VAL A 6 -9.885 6.196 -5.588 1.00 0.00 N ATOM 73 CA VAL A 6 -8.624 6.843 -5.241 1.00 0.00 C ATOM 74 C VAL A 6 -7.465 5.855 -5.374 1.00 0.00 C ATOM 75 O VAL A 6 -7.294 4.964 -4.543 1.00 0.00 O ATOM 76 CB VAL A 6 -8.693 7.386 -3.803 1.00 0.00 C ATOM 77 CG1 VAL A 6 -9.429 8.729 -3.790 1.00 0.00 C ATOM 78 CG2 VAL A 6 -9.450 6.391 -2.918 1.00 0.00 C ATOM 0 H VAL A 6 -10.590 6.216 -4.851 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.454 7.672 -5.927 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.680 7.523 -3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.475 9.109 -2.769 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.896 9.442 -4.419 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.441 8.593 -4.172 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.499 6.775 -1.899 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -10.460 6.256 -3.304 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.930 5.433 -2.920 1.00 0.00 H new ATOM 88 N VAL A 7 -6.671 6.024 -6.426 1.00 0.00 N ATOM 89 CA VAL A 7 -5.529 5.147 -6.663 1.00 0.00 C ATOM 90 C VAL A 7 -5.919 3.685 -6.460 1.00 0.00 C ATOM 91 O VAL A 7 -6.335 3.008 -7.399 1.00 0.00 O ATOM 92 CB VAL A 7 -4.384 5.514 -5.717 1.00 0.00 C ATOM 93 CG1 VAL A 7 -3.204 4.568 -5.951 1.00 0.00 C ATOM 94 CG2 VAL A 7 -3.943 6.954 -5.989 1.00 0.00 C ATOM 0 H VAL A 7 -6.796 6.756 -7.125 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.202 5.279 -7.694 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.722 5.424 -4.685 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.388 4.830 -5.277 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.517 3.542 -5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.865 4.658 -6.983 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.127 7.218 -5.316 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.605 7.042 -7.021 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.783 7.629 -5.823 1.00 0.00 H new ATOM 104 N LYS A 8 -5.783 3.204 -5.228 1.00 0.00 N ATOM 105 CA LYS A 8 -6.124 1.822 -4.915 1.00 0.00 C ATOM 106 C LYS A 8 -6.084 1.589 -3.412 1.00 0.00 C ATOM 107 O LYS A 8 -5.193 2.085 -2.721 1.00 0.00 O ATOM 108 CB LYS A 8 -5.136 0.872 -5.604 1.00 0.00 C ATOM 109 CG LYS A 8 -5.558 -0.605 -5.391 1.00 0.00 C ATOM 110 CD LYS A 8 -5.206 -1.441 -6.639 1.00 0.00 C ATOM 111 CE LYS A 8 -6.316 -1.313 -7.691 1.00 0.00 C ATOM 112 NZ LYS A 8 -6.002 -2.195 -8.850 1.00 0.00 N ATOM 0 H LYS A 8 -5.441 3.747 -4.435 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.133 1.626 -5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.094 1.093 -6.670 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.134 1.030 -5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.053 -1.013 -4.516 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.629 -0.661 -5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.258 -1.103 -7.057 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.077 -2.487 -6.361 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.277 -1.591 -7.258 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.403 -0.278 -8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.753 -2.110 -9.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.093 -1.910 -9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.940 -3.182 -8.528 1.00 0.00 H new ATOM 126 N THR A 9 -7.051 0.828 -2.912 1.00 0.00 N ATOM 127 CA THR A 9 -7.121 0.528 -1.485 1.00 0.00 C ATOM 128 C THR A 9 -7.752 -0.842 -1.268 1.00 0.00 C ATOM 129 O THR A 9 -8.616 -1.272 -2.031 1.00 0.00 O ATOM 130 CB THR A 9 -7.945 1.609 -0.756 1.00 0.00 C ATOM 131 OG1 THR A 9 -8.970 2.076 -1.621 1.00 0.00 O ATOM 132 CG2 THR A 9 -7.041 2.780 -0.360 1.00 0.00 C ATOM 0 H THR A 9 -7.795 0.409 -3.470 1.00 0.00 H new ATOM 0 HA THR A 9 -6.110 0.520 -1.078 1.00 0.00 H new ATOM 0 HB THR A 9 -8.385 1.180 0.144 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.498 2.762 -1.162 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.632 3.538 0.154 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.253 2.423 0.303 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.594 3.213 -1.255 1.00 0.00 H new ATOM 140 N TYR A 10 -7.309 -1.516 -0.212 1.00 0.00 N ATOM 141 CA TYR A 10 -7.824 -2.843 0.127 1.00 0.00 C ATOM 142 C TYR A 10 -8.029 -2.950 1.632 1.00 0.00 C ATOM 143 O TYR A 10 -7.074 -3.126 2.384 1.00 0.00 O ATOM 144 CB TYR A 10 -6.839 -3.927 -0.323 1.00 0.00 C ATOM 145 CG TYR A 10 -6.782 -4.007 -1.836 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.931 -4.346 -2.567 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.578 -3.749 -2.513 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.875 -4.422 -3.964 1.00 0.00 C ATOM 149 CE2 TYR A 10 -5.527 -3.828 -3.907 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.674 -4.164 -4.634 1.00 0.00 C ATOM 151 OH TYR A 10 -6.622 -4.242 -6.011 1.00 0.00 O ATOM 0 H TYR A 10 -6.594 -1.167 0.426 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.775 -2.986 -0.385 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.847 -3.710 0.072 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.141 -4.891 0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.858 -4.548 -2.052 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.691 -3.489 -1.955 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.761 -4.680 -4.526 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.600 -3.629 -4.424 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.498 -4.011 -6.385 1.00 0.00 H new ATOM 161 N ASP A 11 -9.279 -2.840 2.070 1.00 0.00 N ATOM 162 CA ASP A 11 -9.589 -2.923 3.490 1.00 0.00 C ATOM 163 C ASP A 11 -9.347 -4.336 4.014 1.00 0.00 C ATOM 164 O ASP A 11 -10.190 -5.220 3.860 1.00 0.00 O ATOM 165 CB ASP A 11 -11.048 -2.532 3.727 1.00 0.00 C ATOM 166 CG ASP A 11 -11.220 -1.028 3.543 1.00 0.00 C ATOM 167 OD1 ASP A 11 -10.954 -0.302 4.486 1.00 0.00 O ATOM 168 OD2 ASP A 11 -11.617 -0.625 2.461 1.00 0.00 O ATOM 0 H ASP A 11 -10.088 -2.694 1.466 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.935 -2.235 4.026 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.694 -3.068 3.032 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.352 -2.821 4.733 1.00 0.00 H new ATOM 173 N LEU A 12 -8.192 -4.538 4.637 1.00 0.00 N ATOM 174 CA LEU A 12 -7.840 -5.844 5.188 1.00 0.00 C ATOM 175 C LEU A 12 -8.709 -6.153 6.408 1.00 0.00 C ATOM 176 O LEU A 12 -9.382 -5.274 6.946 1.00 0.00 O ATOM 177 CB LEU A 12 -6.340 -5.852 5.576 1.00 0.00 C ATOM 178 CG LEU A 12 -5.497 -6.630 4.545 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.835 -6.195 3.106 1.00 0.00 C ATOM 180 CD2 LEU A 12 -4.019 -6.359 4.826 1.00 0.00 C ATOM 0 H LEU A 12 -7.484 -3.817 4.774 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.018 -6.613 4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.976 -4.827 5.647 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.220 -6.303 6.561 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.719 -7.693 4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.225 -6.761 2.402 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.890 -6.385 2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.630 -5.131 2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.406 -6.902 4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.822 -5.291 4.738 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.773 -6.691 5.835 1.00 0.00 H new ATOM 192 N GLN A 13 -8.683 -7.413 6.834 1.00 0.00 N ATOM 193 CA GLN A 13 -9.468 -7.835 7.989 1.00 0.00 C ATOM 194 C GLN A 13 -8.776 -7.424 9.285 1.00 0.00 C ATOM 195 O GLN A 13 -9.416 -7.296 10.329 1.00 0.00 O ATOM 196 CB GLN A 13 -9.654 -9.355 7.967 1.00 0.00 C ATOM 197 CG GLN A 13 -10.650 -9.733 6.868 1.00 0.00 C ATOM 198 CD GLN A 13 -12.069 -9.395 7.311 1.00 0.00 C ATOM 199 OE1 GLN A 13 -12.265 -8.795 8.368 1.00 0.00 O ATOM 200 NE2 GLN A 13 -13.079 -9.746 6.561 1.00 0.00 N ATOM 0 H GLN A 13 -8.132 -8.154 6.401 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.443 -7.349 7.940 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.697 -9.846 7.790 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.016 -9.702 8.935 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -10.410 -9.198 5.949 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.573 -10.798 6.647 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -12.916 -10.243 5.685 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -14.031 -9.523 6.851 1.00 0.00 H new ATOM 209 N ASP A 14 -7.465 -7.218 9.210 1.00 0.00 N ATOM 210 CA ASP A 14 -6.694 -6.823 10.382 1.00 0.00 C ATOM 211 C ASP A 14 -6.984 -5.371 10.748 1.00 0.00 C ATOM 212 O ASP A 14 -6.294 -4.781 11.580 1.00 0.00 O ATOM 213 CB ASP A 14 -5.198 -6.992 10.107 1.00 0.00 C ATOM 214 CG ASP A 14 -4.889 -8.452 9.790 1.00 0.00 C ATOM 215 OD1 ASP A 14 -4.956 -8.813 8.627 1.00 0.00 O ATOM 216 OD2 ASP A 14 -4.590 -9.188 10.717 1.00 0.00 O ATOM 0 H ASP A 14 -6.918 -7.317 8.355 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.984 -7.463 11.216 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.899 -6.359 9.272 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.621 -6.669 10.974 1.00 0.00 H new ATOM 221 N GLY A 15 -8.010 -4.803 10.123 1.00 0.00 N ATOM 222 CA GLY A 15 -8.383 -3.418 10.392 1.00 0.00 C ATOM 223 C GLY A 15 -7.491 -2.454 9.619 1.00 0.00 C ATOM 224 O GLY A 15 -7.761 -1.253 9.560 1.00 0.00 O ATOM 0 H GLY A 15 -8.594 -5.275 9.433 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.425 -3.257 10.115 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.303 -3.217 11.460 1.00 0.00 H new ATOM 228 N SER A 16 -6.426 -2.985 9.025 1.00 0.00 N ATOM 229 CA SER A 16 -5.498 -2.164 8.255 1.00 0.00 C ATOM 230 C SER A 16 -6.013 -1.974 6.831 1.00 0.00 C ATOM 231 O SER A 16 -7.156 -2.310 6.524 1.00 0.00 O ATOM 232 CB SER A 16 -4.123 -2.831 8.214 1.00 0.00 C ATOM 233 OG SER A 16 -3.516 -2.730 9.496 1.00 0.00 O ATOM 0 H SER A 16 -6.185 -3.975 9.062 1.00 0.00 H new ATOM 0 HA SER A 16 -5.415 -1.190 8.736 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.222 -3.878 7.927 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.495 -2.352 7.462 1.00 0.00 H new ATOM 0 HG SER A 16 -2.635 -3.158 9.475 1.00 0.00 H new ATOM 239 N LYS A 17 -5.161 -1.437 5.964 1.00 0.00 N ATOM 240 CA LYS A 17 -5.542 -1.213 4.575 1.00 0.00 C ATOM 241 C LYS A 17 -4.303 -1.056 3.702 1.00 0.00 C ATOM 242 O LYS A 17 -3.376 -0.324 4.048 1.00 0.00 O ATOM 243 CB LYS A 17 -6.422 0.034 4.465 1.00 0.00 C ATOM 244 CG LYS A 17 -5.639 1.260 4.938 1.00 0.00 C ATOM 245 CD LYS A 17 -6.579 2.471 5.052 1.00 0.00 C ATOM 246 CE LYS A 17 -7.612 2.257 6.175 1.00 0.00 C ATOM 247 NZ LYS A 17 -8.849 1.654 5.603 1.00 0.00 N ATOM 0 H LYS A 17 -4.210 -1.151 6.196 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.107 -2.078 4.226 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.746 0.173 3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.322 -0.090 5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.176 1.056 5.904 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.833 1.479 4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.998 3.371 5.253 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.093 2.629 4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.199 1.605 6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.846 3.207 6.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.630 2.337 5.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.686 1.408 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.095 0.795 6.135 1.00 0.00 H new ATOM 261 N VAL A 18 -4.287 -1.760 2.573 1.00 0.00 N ATOM 262 CA VAL A 18 -3.148 -1.701 1.659 1.00 0.00 C ATOM 263 C VAL A 18 -3.265 -0.486 0.730 1.00 0.00 C ATOM 264 O VAL A 18 -4.366 -0.032 0.423 1.00 0.00 O ATOM 265 CB VAL A 18 -3.062 -2.986 0.805 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.613 -3.228 0.371 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.559 -4.204 1.597 1.00 0.00 C ATOM 0 H VAL A 18 -5.043 -2.374 2.270 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.244 -1.611 2.261 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.695 -2.852 -0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.560 -4.135 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.264 -2.381 -0.219 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.983 -3.340 1.253 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.489 -5.096 0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.945 -4.334 2.488 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.597 -4.048 1.891 1.00 0.00 H new ATOM 277 N HIS A 19 -2.118 0.019 0.284 1.00 0.00 N ATOM 278 CA HIS A 19 -2.076 1.171 -0.621 1.00 0.00 C ATOM 279 C HIS A 19 -0.936 0.979 -1.626 1.00 0.00 C ATOM 280 O HIS A 19 0.228 0.902 -1.242 1.00 0.00 O ATOM 281 CB HIS A 19 -1.887 2.460 0.213 1.00 0.00 C ATOM 282 CG HIS A 19 -1.118 3.507 -0.556 1.00 0.00 C ATOM 283 ND1 HIS A 19 -1.742 4.439 -1.369 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.226 3.773 -0.639 1.00 0.00 C ATOM 285 CE1 HIS A 19 -0.782 5.216 -1.903 1.00 0.00 C ATOM 286 NE2 HIS A 19 0.436 4.853 -1.489 1.00 0.00 N ATOM 0 H HIS A 19 -1.201 -0.351 0.534 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.009 1.258 -1.178 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.861 2.858 0.497 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.358 2.223 1.136 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.002 3.227 -0.123 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.972 6.033 -2.583 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.328 5.277 -1.742 1.00 0.00 H new ATOM 295 N VAL A 20 -1.274 0.888 -2.915 1.00 0.00 N ATOM 296 CA VAL A 20 -0.256 0.688 -3.953 1.00 0.00 C ATOM 297 C VAL A 20 0.193 2.021 -4.554 1.00 0.00 C ATOM 298 O VAL A 20 -0.533 3.013 -4.509 1.00 0.00 O ATOM 299 CB VAL A 20 -0.795 -0.275 -5.049 1.00 0.00 C ATOM 300 CG1 VAL A 20 -1.839 -1.227 -4.434 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.439 0.514 -6.208 1.00 0.00 C ATOM 0 H VAL A 20 -2.231 0.948 -3.263 1.00 0.00 H new ATOM 0 HA VAL A 20 0.621 0.231 -3.494 1.00 0.00 H new ATOM 0 HB VAL A 20 0.043 -0.849 -5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.215 -1.901 -5.204 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.376 -1.809 -3.637 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.665 -0.646 -4.025 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.808 -0.182 -6.961 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.269 1.109 -5.826 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.696 1.173 -6.656 1.00 0.00 H new ATOM 311 N PHE A 21 1.400 2.026 -5.114 1.00 0.00 N ATOM 312 CA PHE A 21 1.960 3.228 -5.729 1.00 0.00 C ATOM 313 C PHE A 21 1.689 3.239 -7.230 1.00 0.00 C ATOM 314 O PHE A 21 0.877 2.460 -7.729 1.00 0.00 O ATOM 315 CB PHE A 21 3.470 3.273 -5.488 1.00 0.00 C ATOM 316 CG PHE A 21 3.738 3.436 -4.009 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.492 2.371 -3.135 1.00 0.00 C ATOM 318 CD2 PHE A 21 4.231 4.650 -3.512 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.740 2.516 -1.766 1.00 0.00 C ATOM 320 CE2 PHE A 21 4.480 4.794 -2.142 1.00 0.00 C ATOM 321 CZ PHE A 21 4.233 3.728 -1.269 1.00 0.00 C ATOM 0 H PHE A 21 2.011 1.210 -5.155 1.00 0.00 H new ATOM 0 HA PHE A 21 1.487 4.100 -5.278 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.935 2.358 -5.854 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.913 4.100 -6.042 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.110 1.436 -3.518 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.419 5.473 -4.185 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.551 1.693 -1.093 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.863 5.728 -1.758 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.423 3.841 -0.212 1.00 0.00 H new ATOM 331 N LYS A 22 2.375 4.125 -7.942 1.00 0.00 N ATOM 332 CA LYS A 22 2.204 4.228 -9.386 1.00 0.00 C ATOM 333 C LYS A 22 2.947 3.100 -10.094 1.00 0.00 C ATOM 334 O LYS A 22 2.635 2.756 -11.235 1.00 0.00 O ATOM 335 CB LYS A 22 2.730 5.581 -9.876 1.00 0.00 C ATOM 336 CG LYS A 22 2.187 5.871 -11.280 1.00 0.00 C ATOM 337 CD LYS A 22 2.983 7.017 -11.911 1.00 0.00 C ATOM 338 CE LYS A 22 2.759 8.303 -11.113 1.00 0.00 C ATOM 339 NZ LYS A 22 3.195 9.474 -11.926 1.00 0.00 N ATOM 0 H LYS A 22 3.051 4.779 -7.546 1.00 0.00 H new ATOM 0 HA LYS A 22 1.142 4.146 -9.617 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.426 6.370 -9.188 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.820 5.574 -9.892 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.261 4.978 -11.901 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.131 6.135 -11.225 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.044 6.769 -11.928 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.673 7.161 -12.946 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.706 8.401 -10.849 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.319 8.266 -10.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.285 10.309 -11.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.114 9.268 -12.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.490 9.664 -12.667 1.00 0.00 H new ATOM 353 N ASP A 23 3.933 2.525 -9.410 1.00 0.00 N ATOM 354 CA ASP A 23 4.714 1.437 -9.985 1.00 0.00 C ATOM 355 C ASP A 23 3.935 0.126 -9.932 1.00 0.00 C ATOM 356 O ASP A 23 4.386 -0.895 -10.451 1.00 0.00 O ATOM 357 CB ASP A 23 6.031 1.282 -9.224 1.00 0.00 C ATOM 358 CG ASP A 23 6.867 0.170 -9.848 1.00 0.00 C ATOM 359 OD1 ASP A 23 7.606 0.460 -10.774 1.00 0.00 O ATOM 360 OD2 ASP A 23 6.756 -0.956 -9.391 1.00 0.00 O ATOM 0 H ASP A 23 4.207 2.793 -8.465 1.00 0.00 H new ATOM 0 HA ASP A 23 4.922 1.678 -11.028 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.585 2.220 -9.245 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.831 1.054 -8.177 1.00 0.00 H new ATOM 365 N GLY A 24 2.762 0.165 -9.308 1.00 0.00 N ATOM 366 CA GLY A 24 1.915 -1.023 -9.199 1.00 0.00 C ATOM 367 C GLY A 24 2.204 -1.805 -7.919 1.00 0.00 C ATOM 368 O GLY A 24 1.403 -2.644 -7.508 1.00 0.00 O ATOM 0 H GLY A 24 2.375 1.002 -8.871 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.866 -0.726 -9.215 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.077 -1.667 -10.064 1.00 0.00 H new ATOM 372 N LYS A 25 3.342 -1.530 -7.288 1.00 0.00 N ATOM 373 CA LYS A 25 3.694 -2.229 -6.055 1.00 0.00 C ATOM 374 C LYS A 25 2.708 -1.858 -4.948 1.00 0.00 C ATOM 375 O LYS A 25 2.249 -0.720 -4.883 1.00 0.00 O ATOM 376 CB LYS A 25 5.128 -1.854 -5.652 1.00 0.00 C ATOM 377 CG LYS A 25 5.219 -0.357 -5.315 1.00 0.00 C ATOM 378 CD LYS A 25 6.660 0.005 -4.898 1.00 0.00 C ATOM 379 CE LYS A 25 7.511 0.334 -6.133 1.00 0.00 C ATOM 380 NZ LYS A 25 8.953 0.169 -5.798 1.00 0.00 N ATOM 0 H LYS A 25 4.025 -0.841 -7.602 1.00 0.00 H new ATOM 0 HA LYS A 25 3.641 -3.306 -6.214 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.436 -2.446 -4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.814 -2.092 -6.465 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.922 0.237 -6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.527 -0.115 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.645 0.859 -4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.107 -0.826 -4.352 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.241 -0.323 -6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.317 1.355 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.463 1.049 -6.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.052 -0.048 -4.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.353 -0.610 -6.359 1.00 0.00 H new ATOM 394 N MET A 26 2.396 -2.816 -4.079 1.00 0.00 N ATOM 395 CA MET A 26 1.461 -2.570 -2.981 1.00 0.00 C ATOM 396 C MET A 26 2.144 -1.791 -1.859 1.00 0.00 C ATOM 397 O MET A 26 3.294 -1.373 -1.986 1.00 0.00 O ATOM 398 CB MET A 26 0.912 -3.907 -2.436 1.00 0.00 C ATOM 399 CG MET A 26 -0.386 -4.263 -3.161 1.00 0.00 C ATOM 400 SD MET A 26 -0.823 -5.986 -2.808 1.00 0.00 S ATOM 401 CE MET A 26 -1.084 -6.528 -4.515 1.00 0.00 C ATOM 0 H MET A 26 2.773 -3.763 -4.112 1.00 0.00 H new ATOM 0 HA MET A 26 0.631 -1.976 -3.364 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.648 -4.698 -2.577 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.731 -3.827 -1.364 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.189 -3.600 -2.839 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.266 -4.120 -4.235 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.366 -7.581 -4.523 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.879 -5.936 -4.967 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.164 -6.395 -5.084 1.00 0.00 H new ATOM 411 N GLY A 27 1.424 -1.612 -0.757 1.00 0.00 N ATOM 412 CA GLY A 27 1.966 -0.892 0.392 1.00 0.00 C ATOM 413 C GLY A 27 1.190 -1.248 1.651 1.00 0.00 C ATOM 414 O GLY A 27 -0.031 -1.126 1.690 1.00 0.00 O ATOM 0 H GLY A 27 0.470 -1.952 -0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.019 -1.142 0.523 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.913 0.182 0.215 1.00 0.00 H new ATOM 418 N MET A 28 1.905 -1.702 2.675 1.00 0.00 N ATOM 419 CA MET A 28 1.272 -2.094 3.931 1.00 0.00 C ATOM 420 C MET A 28 1.187 -0.910 4.891 1.00 0.00 C ATOM 421 O MET A 28 2.013 -0.770 5.794 1.00 0.00 O ATOM 422 CB MET A 28 2.084 -3.221 4.569 1.00 0.00 C ATOM 423 CG MET A 28 1.284 -3.866 5.698 1.00 0.00 C ATOM 424 SD MET A 28 -0.169 -4.736 5.036 1.00 0.00 S ATOM 425 CE MET A 28 -1.269 -4.454 6.445 1.00 0.00 C ATOM 0 H MET A 28 2.919 -1.808 2.661 1.00 0.00 H new ATOM 0 HA MET A 28 0.258 -2.436 3.724 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.336 -3.969 3.817 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.024 -2.829 4.956 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.916 -4.566 6.245 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.965 -3.102 6.408 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.974 -5.281 6.528 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.679 -4.387 7.359 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.817 -3.524 6.298 1.00 0.00 H new ATOM 435 N GLU A 29 0.174 -0.066 4.697 1.00 0.00 N ATOM 436 CA GLU A 29 -0.029 1.106 5.553 1.00 0.00 C ATOM 437 C GLU A 29 -1.202 0.872 6.501 1.00 0.00 C ATOM 438 O GLU A 29 -2.361 0.927 6.092 1.00 0.00 O ATOM 439 CB GLU A 29 -0.311 2.337 4.688 1.00 0.00 C ATOM 440 CG GLU A 29 -0.422 3.574 5.580 1.00 0.00 C ATOM 441 CD GLU A 29 -0.591 4.822 4.721 1.00 0.00 C ATOM 442 OE1 GLU A 29 -0.894 4.674 3.548 1.00 0.00 O ATOM 443 OE2 GLU A 29 -0.416 5.909 5.247 1.00 0.00 O ATOM 0 H GLU A 29 -0.519 -0.170 3.956 1.00 0.00 H new ATOM 0 HA GLU A 29 0.875 1.271 6.139 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.487 2.472 3.958 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.235 2.196 4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.271 3.470 6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.470 3.667 6.200 1.00 0.00 H new ATOM 450 N ASN A 30 -0.893 0.608 7.767 1.00 0.00 N ATOM 451 CA ASN A 30 -1.935 0.365 8.758 1.00 0.00 C ATOM 452 C ASN A 30 -2.669 1.659 9.097 1.00 0.00 C ATOM 453 O ASN A 30 -2.162 2.754 8.854 1.00 0.00 O ATOM 454 CB ASN A 30 -1.319 -0.227 10.030 1.00 0.00 C ATOM 455 CG ASN A 30 -0.446 0.811 10.725 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.353 1.953 10.271 1.00 0.00 O ATOM 457 ND2 ASN A 30 0.207 0.484 11.806 1.00 0.00 N ATOM 0 H ASN A 30 0.060 0.557 8.128 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.650 -0.342 8.338 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.108 -0.559 10.704 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.723 -1.105 9.780 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.794 1.173 12.275 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.130 -0.461 12.182 1.00 0.00 H new ATOM 464 N LYS A 31 -3.870 1.525 9.654 1.00 0.00 N ATOM 465 CA LYS A 31 -4.667 2.691 10.016 1.00 0.00 C ATOM 466 C LYS A 31 -4.113 3.362 11.270 1.00 0.00 C ATOM 467 O LYS A 31 -4.643 4.375 11.727 1.00 0.00 O ATOM 468 CB LYS A 31 -6.138 2.284 10.230 1.00 0.00 C ATOM 469 CG LYS A 31 -6.337 1.599 11.594 1.00 0.00 C ATOM 470 CD LYS A 31 -5.374 0.416 11.737 1.00 0.00 C ATOM 471 CE LYS A 31 -5.776 -0.422 12.952 1.00 0.00 C ATOM 472 NZ LYS A 31 -7.142 -0.979 12.740 1.00 0.00 N ATOM 0 H LYS A 31 -4.309 0.628 9.863 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.615 3.409 9.197 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.774 3.167 10.168 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.450 1.609 9.433 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.166 2.316 12.397 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.366 1.253 11.689 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.396 -0.196 10.836 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.352 0.777 11.852 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.061 -1.231 13.102 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.757 0.191 13.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.825 -0.454 13.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.402 -0.890 11.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.154 -1.983 13.012 1.00 0.00 H new ATOM 486 N PHE A 32 -3.050 2.789 11.826 1.00 0.00 N ATOM 487 CA PHE A 32 -2.440 3.342 13.034 1.00 0.00 C ATOM 488 C PHE A 32 -1.519 4.508 12.683 1.00 0.00 C ATOM 489 O PHE A 32 -0.979 5.172 13.568 1.00 0.00 O ATOM 490 CB PHE A 32 -1.647 2.246 13.763 1.00 0.00 C ATOM 491 CG PHE A 32 -1.500 2.601 15.228 1.00 0.00 C ATOM 492 CD1 PHE A 32 -2.633 2.661 16.047 1.00 0.00 C ATOM 493 CD2 PHE A 32 -0.234 2.873 15.766 1.00 0.00 C ATOM 494 CE1 PHE A 32 -2.504 2.989 17.401 1.00 0.00 C ATOM 495 CE2 PHE A 32 -0.104 3.200 17.120 1.00 0.00 C ATOM 496 CZ PHE A 32 -1.239 3.259 17.937 1.00 0.00 C ATOM 0 H PHE A 32 -2.596 1.950 11.465 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.230 3.711 13.689 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.157 1.288 13.662 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.663 2.133 13.307 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.609 2.454 15.633 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.641 2.830 15.135 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.379 3.034 18.032 1.00 0.00 H new ATOM 0 HE2 PHE A 32 0.872 3.407 17.535 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.139 3.513 18.982 1.00 0.00 H new ATOM 506 N GLY A 33 -1.348 4.753 11.387 1.00 0.00 N ATOM 507 CA GLY A 33 -0.494 5.844 10.930 1.00 0.00 C ATOM 508 C GLY A 33 0.974 5.429 10.921 1.00 0.00 C ATOM 509 O GLY A 33 1.861 6.252 10.695 1.00 0.00 O ATOM 0 H GLY A 33 -1.786 4.215 10.640 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.794 6.149 9.928 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.626 6.709 11.580 1.00 0.00 H new ATOM 513 N LYS A 34 1.226 4.142 11.171 1.00 0.00 N ATOM 514 CA LYS A 34 2.594 3.614 11.191 1.00 0.00 C ATOM 515 C LYS A 34 2.743 2.484 10.179 1.00 0.00 C ATOM 516 O LYS A 34 2.030 1.483 10.242 1.00 0.00 O ATOM 517 CB LYS A 34 2.928 3.085 12.589 1.00 0.00 C ATOM 518 CG LYS A 34 2.596 4.147 13.643 1.00 0.00 C ATOM 519 CD LYS A 34 3.511 5.366 13.466 1.00 0.00 C ATOM 520 CE LYS A 34 3.510 6.203 14.748 1.00 0.00 C ATOM 521 NZ LYS A 34 3.988 5.370 15.887 1.00 0.00 N ATOM 0 H LYS A 34 0.504 3.447 11.362 1.00 0.00 H new ATOM 0 HA LYS A 34 3.279 4.421 10.930 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.363 2.174 12.787 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.984 2.823 12.645 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.553 4.449 13.551 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.721 3.731 14.643 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.525 5.041 13.233 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.169 5.970 12.626 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.153 7.075 14.626 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.506 6.574 14.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.697 5.901 16.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.185 5.131 16.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.416 4.495 15.522 1.00 0.00 H new ATOM 535 N SER A 35 3.674 2.647 9.247 1.00 0.00 N ATOM 536 CA SER A 35 3.907 1.630 8.228 1.00 0.00 C ATOM 537 C SER A 35 4.300 0.306 8.874 1.00 0.00 C ATOM 538 O SER A 35 5.196 0.257 9.715 1.00 0.00 O ATOM 539 CB SER A 35 5.016 2.087 7.281 1.00 0.00 C ATOM 540 OG SER A 35 4.579 3.236 6.566 1.00 0.00 O ATOM 0 H SER A 35 4.276 3.467 9.175 1.00 0.00 H new ATOM 0 HA SER A 35 2.985 1.487 7.665 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.920 2.317 7.845 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.269 1.286 6.586 1.00 0.00 H new ATOM 0 HG SER A 35 5.289 3.533 5.959 1.00 0.00 H new ATOM 546 N MET A 36 3.623 -0.771 8.472 1.00 0.00 N ATOM 547 CA MET A 36 3.907 -2.102 9.013 1.00 0.00 C ATOM 548 C MET A 36 4.739 -2.905 8.017 1.00 0.00 C ATOM 549 O MET A 36 4.409 -2.976 6.834 1.00 0.00 O ATOM 550 CB MET A 36 2.595 -2.838 9.301 1.00 0.00 C ATOM 551 CG MET A 36 1.959 -2.273 10.575 1.00 0.00 C ATOM 552 SD MET A 36 2.934 -2.781 12.013 1.00 0.00 S ATOM 553 CE MET A 36 1.912 -1.982 13.274 1.00 0.00 C ATOM 0 H MET A 36 2.877 -0.749 7.777 1.00 0.00 H new ATOM 0 HA MET A 36 4.469 -1.993 9.941 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.911 -2.726 8.460 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.783 -3.905 9.419 1.00 0.00 H new ATOM 0 HG2 MET A 36 1.913 -1.185 10.520 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.934 -2.631 10.672 1.00 0.00 H new ATOM 0 HE1 MET A 36 2.218 -2.326 14.262 1.00 0.00 H new ATOM 0 HE2 MET A 36 2.036 -0.901 13.211 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.865 -2.237 13.109 1.00 0.00 H new ATOM 563 N ASN A 37 5.826 -3.496 8.500 1.00 0.00 N ATOM 564 CA ASN A 37 6.706 -4.280 7.637 1.00 0.00 C ATOM 565 C ASN A 37 6.172 -5.696 7.445 1.00 0.00 C ATOM 566 O ASN A 37 6.533 -6.611 8.186 1.00 0.00 O ATOM 567 CB ASN A 37 8.113 -4.337 8.243 1.00 0.00 C ATOM 568 CG ASN A 37 8.996 -5.304 7.456 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.574 -5.785 6.318 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 10.102 -5.630 7.890 1.00 0.00 N flip ATOM 0 H ASN A 37 6.119 -3.449 9.476 1.00 0.00 H new ATOM 0 HA ASN A 37 6.745 -3.794 6.662 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.558 -3.342 8.237 1.00 0.00 H new ATOM 0 HB3 ASN A 37 8.054 -4.654 9.284 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.432 -5.254 8.779 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.688 -6.276 7.360 1.00 0.00 H new ATOM 577 N MET A 38 5.334 -5.879 6.425 1.00 0.00 N ATOM 578 CA MET A 38 4.782 -7.197 6.120 1.00 0.00 C ATOM 579 C MET A 38 5.651 -7.859 5.036 1.00 0.00 C ATOM 580 O MET A 38 5.853 -7.264 3.977 1.00 0.00 O ATOM 581 CB MET A 38 3.338 -7.055 5.615 1.00 0.00 C ATOM 582 CG MET A 38 2.813 -8.424 5.183 1.00 0.00 C ATOM 583 SD MET A 38 1.033 -8.354 4.838 1.00 0.00 S ATOM 584 CE MET A 38 0.414 -8.598 6.520 1.00 0.00 C ATOM 0 H MET A 38 5.024 -5.135 5.799 1.00 0.00 H new ATOM 0 HA MET A 38 4.779 -7.813 7.019 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.705 -6.642 6.401 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.301 -6.358 4.777 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.347 -8.759 4.294 1.00 0.00 H new ATOM 0 HG3 MET A 38 3.007 -9.156 5.966 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.676 -8.585 6.512 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.763 -9.558 6.900 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.781 -7.798 7.163 1.00 0.00 H new ATOM 594 N PRO A 39 6.189 -9.045 5.255 1.00 0.00 N ATOM 595 CA PRO A 39 7.056 -9.709 4.234 1.00 0.00 C ATOM 596 C PRO A 39 6.261 -10.139 3.003 1.00 0.00 C ATOM 597 O PRO A 39 5.076 -10.457 3.095 1.00 0.00 O ATOM 598 CB PRO A 39 7.651 -10.915 4.979 1.00 0.00 C ATOM 599 CG PRO A 39 6.668 -11.224 6.060 1.00 0.00 C ATOM 600 CD PRO A 39 6.040 -9.885 6.461 1.00 0.00 C ATOM 0 HA PRO A 39 7.824 -9.040 3.845 1.00 0.00 H new ATOM 0 HB2 PRO A 39 7.783 -11.766 4.311 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.631 -10.679 5.393 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.908 -11.921 5.707 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.160 -11.694 6.911 1.00 0.00 H new ATOM 0 HD2 PRO A 39 4.993 -10.003 6.739 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.550 -9.446 7.319 1.00 0.00 H new ATOM 608 N GLU A 40 6.924 -10.136 1.852 1.00 0.00 N ATOM 609 CA GLU A 40 6.276 -10.515 0.607 1.00 0.00 C ATOM 610 C GLU A 40 5.873 -11.985 0.628 1.00 0.00 C ATOM 611 O GLU A 40 6.713 -12.871 0.465 1.00 0.00 O ATOM 612 CB GLU A 40 7.219 -10.253 -0.568 1.00 0.00 C ATOM 613 CG GLU A 40 6.573 -10.743 -1.864 1.00 0.00 C ATOM 614 CD GLU A 40 7.348 -10.212 -3.065 1.00 0.00 C ATOM 615 OE1 GLU A 40 8.543 -10.449 -3.127 1.00 0.00 O ATOM 616 OE2 GLU A 40 6.734 -9.576 -3.908 1.00 0.00 O ATOM 0 H GLU A 40 7.906 -9.876 1.758 1.00 0.00 H new ATOM 0 HA GLU A 40 5.374 -9.914 0.492 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.439 -9.188 -0.640 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.168 -10.765 -0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.558 -11.833 -1.883 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.537 -10.409 -1.913 1.00 0.00 H new ATOM 623 N GLY A 41 4.580 -12.237 0.825 1.00 0.00 N ATOM 624 CA GLY A 41 4.066 -13.604 0.860 1.00 0.00 C ATOM 625 C GLY A 41 2.945 -13.745 1.884 1.00 0.00 C ATOM 626 O GLY A 41 2.188 -14.716 1.857 1.00 0.00 O ATOM 0 H GLY A 41 3.872 -11.515 0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.697 -13.882 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.874 -14.293 1.104 1.00 0.00 H new ATOM 630 N LYS A 42 2.841 -12.774 2.786 1.00 0.00 N ATOM 631 CA LYS A 42 1.802 -12.816 3.807 1.00 0.00 C ATOM 632 C LYS A 42 0.446 -12.545 3.168 1.00 0.00 C ATOM 633 O LYS A 42 0.089 -11.401 2.884 1.00 0.00 O ATOM 634 CB LYS A 42 2.106 -11.784 4.916 1.00 0.00 C ATOM 635 CG LYS A 42 2.865 -12.452 6.085 1.00 0.00 C ATOM 636 CD LYS A 42 1.867 -13.043 7.089 1.00 0.00 C ATOM 637 CE LYS A 42 2.572 -14.075 7.974 1.00 0.00 C ATOM 638 NZ LYS A 42 3.131 -15.161 7.121 1.00 0.00 N ATOM 0 H LYS A 42 3.454 -11.960 2.831 1.00 0.00 H new ATOM 0 HA LYS A 42 1.780 -13.806 4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.702 -10.968 4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.176 -11.349 5.281 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.518 -13.237 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.502 -11.720 6.581 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.444 -12.250 7.706 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.038 -13.511 6.559 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.370 -13.598 8.543 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.870 -14.491 8.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.112 -16.059 7.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.560 -15.253 6.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.112 -14.931 6.864 1.00 0.00 H new ATOM 652 N VAL A 43 -0.293 -13.619 2.940 1.00 0.00 N ATOM 653 CA VAL A 43 -1.609 -13.524 2.324 1.00 0.00 C ATOM 654 C VAL A 43 -2.458 -12.465 3.014 1.00 0.00 C ATOM 655 O VAL A 43 -2.669 -12.507 4.226 1.00 0.00 O ATOM 656 CB VAL A 43 -2.318 -14.876 2.390 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.728 -14.745 1.805 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.526 -15.904 1.578 1.00 0.00 C ATOM 0 H VAL A 43 -0.004 -14.569 3.172 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.475 -13.235 1.281 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.384 -15.201 3.428 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.233 -15.710 1.853 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.293 -14.011 2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.662 -14.421 0.766 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.030 -16.870 1.623 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.462 -15.577 0.540 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.522 -15.999 1.991 1.00 0.00 H new ATOM 668 N MET A 44 -2.954 -11.523 2.219 1.00 0.00 N ATOM 669 CA MET A 44 -3.801 -10.447 2.715 1.00 0.00 C ATOM 670 C MET A 44 -5.229 -10.690 2.225 1.00 0.00 C ATOM 671 O MET A 44 -5.437 -11.001 1.054 1.00 0.00 O ATOM 672 CB MET A 44 -3.272 -9.114 2.175 1.00 0.00 C ATOM 673 CG MET A 44 -1.935 -8.772 2.835 1.00 0.00 C ATOM 674 SD MET A 44 -1.462 -7.067 2.419 1.00 0.00 S ATOM 675 CE MET A 44 -1.542 -7.209 0.616 1.00 0.00 C ATOM 0 H MET A 44 -2.780 -11.485 1.215 1.00 0.00 H new ATOM 0 HA MET A 44 -3.793 -10.417 3.805 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.148 -9.175 1.094 1.00 0.00 H new ATOM 0 HB3 MET A 44 -3.995 -8.322 2.369 1.00 0.00 H new ATOM 0 HG2 MET A 44 -2.014 -8.884 3.916 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.165 -9.465 2.498 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.876 -6.474 0.163 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.235 -8.211 0.316 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.563 -7.027 0.282 1.00 0.00 H new ATOM 685 N GLU A 45 -6.210 -10.583 3.125 1.00 0.00 N ATOM 686 CA GLU A 45 -7.614 -10.830 2.760 1.00 0.00 C ATOM 687 C GLU A 45 -8.492 -9.622 3.066 1.00 0.00 C ATOM 688 O GLU A 45 -8.548 -9.152 4.201 1.00 0.00 O ATOM 689 CB GLU A 45 -8.138 -12.041 3.533 1.00 0.00 C ATOM 690 CG GLU A 45 -9.528 -12.414 3.015 1.00 0.00 C ATOM 691 CD GLU A 45 -10.000 -13.705 3.675 1.00 0.00 C ATOM 692 OE1 GLU A 45 -9.832 -13.829 4.878 1.00 0.00 O ATOM 693 OE2 GLU A 45 -10.526 -14.551 2.970 1.00 0.00 O ATOM 0 H GLU A 45 -6.064 -10.330 4.102 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.654 -11.019 1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.456 -12.883 3.416 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.184 -11.814 4.598 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.232 -11.609 3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.501 -12.538 1.932 1.00 0.00 H new ATOM 700 N THR A 46 -9.185 -9.129 2.039 1.00 0.00 N ATOM 701 CA THR A 46 -10.070 -7.979 2.202 1.00 0.00 C ATOM 702 C THR A 46 -11.442 -8.412 2.709 1.00 0.00 C ATOM 703 O THR A 46 -11.807 -9.583 2.619 1.00 0.00 O ATOM 704 CB THR A 46 -10.227 -7.253 0.867 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.081 -8.006 0.017 1.00 0.00 O ATOM 706 CG2 THR A 46 -8.854 -7.099 0.215 1.00 0.00 C ATOM 0 H THR A 46 -9.150 -9.506 1.092 1.00 0.00 H new ATOM 0 HA THR A 46 -9.624 -7.308 2.937 1.00 0.00 H new ATOM 0 HB THR A 46 -10.663 -6.268 1.032 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.440 -7.424 -0.685 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.960 -6.581 -0.738 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.202 -6.522 0.871 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.419 -8.084 0.047 1.00 0.00 H new ATOM 714 N ARG A 47 -12.197 -7.453 3.238 1.00 0.00 N ATOM 715 CA ARG A 47 -13.530 -7.742 3.752 1.00 0.00 C ATOM 716 C ARG A 47 -14.413 -8.308 2.648 1.00 0.00 C ATOM 717 O ARG A 47 -15.213 -9.213 2.880 1.00 0.00 O ATOM 718 CB ARG A 47 -14.161 -6.466 4.313 1.00 0.00 C ATOM 719 CG ARG A 47 -13.332 -5.961 5.495 1.00 0.00 C ATOM 720 CD ARG A 47 -13.828 -4.578 5.922 1.00 0.00 C ATOM 721 NE ARG A 47 -15.133 -4.684 6.569 1.00 0.00 N ATOM 722 CZ ARG A 47 -16.263 -4.646 5.867 1.00 0.00 C ATOM 723 NH1 ARG A 47 -16.224 -4.512 4.569 1.00 0.00 N ATOM 724 NH2 ARG A 47 -17.412 -4.745 6.478 1.00 0.00 N ATOM 0 H ARG A 47 -11.911 -6.478 3.321 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.443 -8.482 4.548 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.211 -5.702 3.538 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -15.184 -6.664 4.632 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.408 -6.658 6.329 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.279 -5.910 5.217 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -13.112 -4.123 6.606 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -13.898 -3.925 5.052 1.00 0.00 H new ATOM 0 HE ARG A 47 -15.179 -4.790 7.582 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -15.326 -4.436 4.091 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -17.091 -4.483 4.033 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -17.443 -4.851 7.492 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -18.279 -4.716 5.942 1.00 0.00 H new ATOM 738 N ASP A 48 -14.257 -7.771 1.441 1.00 0.00 N ATOM 739 CA ASP A 48 -15.041 -8.236 0.305 1.00 0.00 C ATOM 740 C ASP A 48 -14.685 -9.681 -0.020 1.00 0.00 C ATOM 741 O ASP A 48 -15.319 -10.315 -0.864 1.00 0.00 O ATOM 742 CB ASP A 48 -14.771 -7.353 -0.916 1.00 0.00 C ATOM 743 CG ASP A 48 -15.593 -7.840 -2.102 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.725 -8.243 -1.889 1.00 0.00 O ATOM 745 OD2 ASP A 48 -15.080 -7.803 -3.209 1.00 0.00 O ATOM 0 H ASP A 48 -13.601 -7.020 1.227 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.099 -8.177 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -15.023 -6.317 -0.689 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -13.710 -7.376 -1.164 1.00 0.00 H new ATOM 750 N GLY A 49 -13.666 -10.196 0.661 1.00 0.00 N ATOM 751 CA GLY A 49 -13.225 -11.569 0.447 1.00 0.00 C ATOM 752 C GLY A 49 -12.283 -11.665 -0.747 1.00 0.00 C ATOM 753 O GLY A 49 -12.282 -12.663 -1.468 1.00 0.00 O ATOM 0 H GLY A 49 -13.132 -9.685 1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.721 -11.936 1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -14.091 -12.211 0.283 1.00 0.00 H new ATOM 757 N THR A 50 -11.474 -10.624 -0.953 1.00 0.00 N ATOM 758 CA THR A 50 -10.523 -10.607 -2.065 1.00 0.00 C ATOM 759 C THR A 50 -9.140 -11.026 -1.579 1.00 0.00 C ATOM 760 O THR A 50 -8.532 -10.347 -0.752 1.00 0.00 O ATOM 761 CB THR A 50 -10.451 -9.204 -2.671 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.765 -8.737 -2.939 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.647 -9.248 -3.970 1.00 0.00 C ATOM 0 H THR A 50 -11.458 -9.788 -0.369 1.00 0.00 H new ATOM 0 HA THR A 50 -10.862 -11.310 -2.826 1.00 0.00 H new ATOM 0 HB THR A 50 -9.963 -8.529 -1.968 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.720 -7.838 -3.326 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.596 -8.248 -4.401 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.638 -9.605 -3.762 1.00 0.00 H new ATOM 0 HG23 THR A 50 -10.132 -9.923 -4.675 1.00 0.00 H new ATOM 771 N LYS A 51 -8.649 -12.148 -2.096 1.00 0.00 N ATOM 772 CA LYS A 51 -7.339 -12.648 -1.703 1.00 0.00 C ATOM 773 C LYS A 51 -6.234 -11.896 -2.438 1.00 0.00 C ATOM 774 O LYS A 51 -6.035 -12.081 -3.639 1.00 0.00 O ATOM 775 CB LYS A 51 -7.235 -14.144 -2.006 1.00 0.00 C ATOM 776 CG LYS A 51 -5.818 -14.637 -1.700 1.00 0.00 C ATOM 777 CD LYS A 51 -5.798 -16.166 -1.691 1.00 0.00 C ATOM 778 CE LYS A 51 -4.354 -16.657 -1.590 1.00 0.00 C ATOM 779 NZ LYS A 51 -3.557 -16.095 -2.716 1.00 0.00 N ATOM 0 H LYS A 51 -9.136 -12.724 -2.783 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.218 -12.488 -0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.959 -14.697 -1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.477 -14.330 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -5.121 -14.258 -2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.489 -14.253 -0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.381 -16.543 -0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.262 -16.552 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.921 -16.353 -0.637 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.326 -17.746 -1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.603 -16.508 -2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.023 -16.321 -3.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.488 -15.063 -2.611 1.00 0.00 H new ATOM 793 N ILE A 52 -5.509 -11.057 -1.700 1.00 0.00 N ATOM 794 CA ILE A 52 -4.406 -10.278 -2.268 1.00 0.00 C ATOM 795 C ILE A 52 -3.106 -10.637 -1.554 1.00 0.00 C ATOM 796 O ILE A 52 -3.115 -10.984 -0.381 1.00 0.00 O ATOM 797 CB ILE A 52 -4.693 -8.767 -2.123 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.479 -8.495 -0.837 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.534 -8.277 -3.293 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.556 -6.988 -0.591 1.00 0.00 C ATOM 0 H ILE A 52 -5.665 -10.898 -0.705 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.309 -10.514 -3.328 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.736 -8.246 -2.098 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.483 -8.912 -0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.996 -8.987 0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.730 -7.211 -3.179 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.996 -8.450 -4.225 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.479 -8.819 -3.314 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.116 -6.797 0.325 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.549 -6.584 -0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.059 -6.508 -1.430 1.00 0.00 H new ATOM 812 N ILE A 53 -1.988 -10.559 -2.272 1.00 0.00 N ATOM 813 CA ILE A 53 -0.678 -10.879 -1.693 1.00 0.00 C ATOM 814 C ILE A 53 0.123 -9.602 -1.480 1.00 0.00 C ATOM 815 O ILE A 53 0.030 -8.663 -2.270 1.00 0.00 O ATOM 816 CB ILE A 53 0.093 -11.808 -2.632 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.804 -12.981 -3.045 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.341 -12.335 -1.922 1.00 0.00 C ATOM 819 CD1 ILE A 53 -1.391 -13.667 -1.805 1.00 0.00 C ATOM 0 H ILE A 53 -1.959 -10.278 -3.252 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.830 -11.375 -0.734 1.00 0.00 H new ATOM 0 HB ILE A 53 0.394 -11.255 -3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -1.610 -12.623 -3.686 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.228 -13.700 -3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.889 -12.997 -2.593 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.978 -11.498 -1.637 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.046 -12.886 -1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.025 -14.498 -2.115 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -0.581 -14.043 -1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.984 -12.949 -1.239 1.00 0.00 H new ATOM 831 N MET A 54 0.917 -9.574 -0.417 1.00 0.00 N ATOM 832 CA MET A 54 1.733 -8.397 -0.133 1.00 0.00 C ATOM 833 C MET A 54 2.853 -8.296 -1.164 1.00 0.00 C ATOM 834 O MET A 54 3.974 -8.740 -0.926 1.00 0.00 O ATOM 835 CB MET A 54 2.312 -8.488 1.289 1.00 0.00 C ATOM 836 CG MET A 54 3.083 -7.207 1.642 1.00 0.00 C ATOM 837 SD MET A 54 1.929 -5.861 2.034 1.00 0.00 S ATOM 838 CE MET A 54 2.811 -4.523 1.188 1.00 0.00 C ATOM 0 H MET A 54 1.014 -10.337 0.253 1.00 0.00 H new ATOM 0 HA MET A 54 1.115 -7.501 -0.194 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.506 -8.643 2.006 1.00 0.00 H new ATOM 0 HB3 MET A 54 2.975 -9.350 1.363 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.738 -7.392 2.493 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.720 -6.917 0.807 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.116 -3.713 0.965 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.609 -4.150 1.830 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.239 -4.900 0.259 1.00 0.00 H new ATOM 848 N LYS A 55 2.537 -7.712 -2.313 1.00 0.00 N ATOM 849 CA LYS A 55 3.519 -7.563 -3.380 1.00 0.00 C ATOM 850 C LYS A 55 4.552 -6.505 -3.014 1.00 0.00 C ATOM 851 O LYS A 55 5.715 -6.813 -2.756 1.00 0.00 O ATOM 852 CB LYS A 55 2.812 -7.156 -4.676 1.00 0.00 C ATOM 853 CG LYS A 55 3.757 -7.361 -5.865 1.00 0.00 C ATOM 854 CD LYS A 55 3.099 -6.854 -7.159 1.00 0.00 C ATOM 855 CE LYS A 55 2.148 -7.917 -7.723 1.00 0.00 C ATOM 856 NZ LYS A 55 2.895 -9.185 -7.954 1.00 0.00 N ATOM 0 H LYS A 55 1.614 -7.336 -2.530 1.00 0.00 H new ATOM 0 HA LYS A 55 4.027 -8.517 -3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.908 -7.750 -4.811 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.502 -6.112 -4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.692 -6.829 -5.691 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.005 -8.418 -5.964 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.550 -5.934 -6.960 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.866 -6.614 -7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.326 -8.089 -7.028 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.708 -7.567 -8.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.465 -9.701 -8.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.887 -8.968 -8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.855 -9.773 -7.097 1.00 0.00 H new ATOM 870 N GLY A 56 4.110 -5.256 -3.012 1.00 0.00 N ATOM 871 CA GLY A 56 4.982 -4.135 -2.698 1.00 0.00 C ATOM 872 C GLY A 56 5.435 -4.160 -1.242 1.00 0.00 C ATOM 873 O GLY A 56 4.845 -3.491 -0.392 1.00 0.00 O ATOM 0 H GLY A 56 3.148 -4.993 -3.225 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.855 -4.160 -3.351 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.459 -3.200 -2.900 1.00 0.00 H new ATOM 877 N ASN A 57 6.492 -4.912 -0.959 1.00 0.00 N ATOM 878 CA ASN A 57 7.012 -4.984 0.402 1.00 0.00 C ATOM 879 C ASN A 57 7.798 -3.716 0.724 1.00 0.00 C ATOM 880 O ASN A 57 8.263 -3.527 1.847 1.00 0.00 O ATOM 881 CB ASN A 57 7.918 -6.207 0.559 1.00 0.00 C ATOM 882 CG ASN A 57 8.558 -6.209 1.945 1.00 0.00 C ATOM 883 OD1 ASN A 57 7.926 -5.657 2.947 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 9.660 -6.726 2.119 1.00 0.00 N flip ATOM 0 H ASN A 57 7.000 -5.473 -1.642 1.00 0.00 H new ATOM 0 HA ASN A 57 6.174 -5.074 1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.339 -7.119 0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.692 -6.197 -0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.151 -7.156 1.335 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.083 -6.725 3.047 1.00 0.00 H new ATOM 891 N GLU A 58 7.938 -2.852 -0.279 1.00 0.00 N ATOM 892 CA GLU A 58 8.665 -1.597 -0.110 1.00 0.00 C ATOM 893 C GLU A 58 7.758 -0.532 0.498 1.00 0.00 C ATOM 894 O GLU A 58 7.291 0.371 -0.198 1.00 0.00 O ATOM 895 CB GLU A 58 9.185 -1.113 -1.465 1.00 0.00 C ATOM 896 CG GLU A 58 10.091 -2.183 -2.077 1.00 0.00 C ATOM 897 CD GLU A 58 10.783 -1.633 -3.319 1.00 0.00 C ATOM 898 OE1 GLU A 58 10.894 -0.423 -3.425 1.00 0.00 O ATOM 899 OE2 GLU A 58 11.192 -2.431 -4.147 1.00 0.00 O ATOM 0 H GLU A 58 7.559 -2.998 -1.215 1.00 0.00 H new ATOM 0 HA GLU A 58 9.505 -1.770 0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.350 -0.904 -2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.737 -0.181 -1.343 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.835 -2.502 -1.347 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.503 -3.063 -2.338 1.00 0.00 H new ATOM 906 N ILE A 59 7.507 -0.647 1.796 1.00 0.00 N ATOM 907 CA ILE A 59 6.647 0.307 2.487 1.00 0.00 C ATOM 908 C ILE A 59 7.355 1.647 2.674 1.00 0.00 C ATOM 909 O ILE A 59 6.720 2.701 2.652 1.00 0.00 O ATOM 910 CB ILE A 59 6.239 -0.256 3.850 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.474 -0.806 4.568 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.220 -1.382 3.654 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.126 -1.110 6.028 1.00 0.00 C ATOM 0 H ILE A 59 7.884 -1.386 2.389 1.00 0.00 H new ATOM 0 HA ILE A 59 5.758 0.470 1.877 1.00 0.00 H new ATOM 0 HB ILE A 59 5.794 0.537 4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.823 -1.711 4.071 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.287 -0.082 4.521 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.930 -1.783 4.625 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.339 -0.991 3.145 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.665 -2.175 3.053 1.00 0.00 H new ATOM 0 HD11 ILE A 59 8.006 -1.502 6.538 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.797 -0.195 6.522 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.326 -1.850 6.065 1.00 0.00 H new ATOM 925 N PHE A 60 8.669 1.602 2.864 1.00 0.00 N ATOM 926 CA PHE A 60 9.443 2.820 3.060 1.00 0.00 C ATOM 927 C PHE A 60 9.107 3.849 1.985 1.00 0.00 C ATOM 928 O PHE A 60 9.203 5.054 2.217 1.00 0.00 O ATOM 929 CB PHE A 60 10.939 2.500 3.026 1.00 0.00 C ATOM 930 CG PHE A 60 11.319 1.966 1.665 1.00 0.00 C ATOM 931 CD1 PHE A 60 11.522 2.850 0.597 1.00 0.00 C ATOM 932 CD2 PHE A 60 11.473 0.587 1.473 1.00 0.00 C ATOM 933 CE1 PHE A 60 11.877 2.353 -0.662 1.00 0.00 C ATOM 934 CE2 PHE A 60 11.828 0.092 0.213 1.00 0.00 C ATOM 935 CZ PHE A 60 12.031 0.974 -0.855 1.00 0.00 C ATOM 0 H PHE A 60 9.216 0.742 2.886 1.00 0.00 H new ATOM 0 HA PHE A 60 9.188 3.239 4.033 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.517 3.397 3.249 1.00 0.00 H new ATOM 0 HB3 PHE A 60 11.180 1.766 3.795 1.00 0.00 H new ATOM 0 HD1 PHE A 60 11.405 3.913 0.745 1.00 0.00 H new ATOM 0 HD2 PHE A 60 11.318 -0.094 2.297 1.00 0.00 H new ATOM 0 HE1 PHE A 60 12.032 3.033 -1.486 1.00 0.00 H new ATOM 0 HE2 PHE A 60 11.945 -0.971 0.064 1.00 0.00 H new ATOM 0 HZ PHE A 60 12.306 0.592 -1.827 1.00 0.00 H new ATOM 945 N ARG A 61 8.716 3.367 0.810 1.00 0.00 N ATOM 946 CA ARG A 61 8.372 4.260 -0.291 1.00 0.00 C ATOM 947 C ARG A 61 7.332 5.285 0.155 1.00 0.00 C ATOM 948 O ARG A 61 7.411 6.460 -0.208 1.00 0.00 O ATOM 949 CB ARG A 61 7.822 3.447 -1.469 1.00 0.00 C ATOM 950 CG ARG A 61 7.652 4.352 -2.699 1.00 0.00 C ATOM 951 CD ARG A 61 9.020 4.846 -3.207 1.00 0.00 C ATOM 952 NE ARG A 61 9.356 6.123 -2.585 1.00 0.00 N ATOM 953 CZ ARG A 61 10.451 6.790 -2.935 1.00 0.00 C ATOM 954 NH1 ARG A 61 11.247 6.305 -3.848 1.00 0.00 N ATOM 955 NH2 ARG A 61 10.730 7.930 -2.364 1.00 0.00 N ATOM 0 H ARG A 61 8.630 2.373 0.596 1.00 0.00 H new ATOM 0 HA ARG A 61 9.273 4.788 -0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 61 8.500 2.626 -1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.864 3.003 -1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 61 7.141 3.805 -3.491 1.00 0.00 H new ATOM 0 HG3 ARG A 61 7.024 5.205 -2.444 1.00 0.00 H new ATOM 0 HD2 ARG A 61 9.789 4.108 -2.979 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.996 4.956 -4.291 1.00 0.00 H new ATOM 0 HE ARG A 61 8.740 6.510 -1.870 1.00 0.00 H new ATOM 0 HH11 ARG A 61 11.029 5.414 -4.293 1.00 0.00 H new ATOM 0 HH12 ARG A 61 12.087 6.817 -4.116 1.00 0.00 H new ATOM 0 HH21 ARG A 61 10.108 8.308 -1.650 1.00 0.00 H new ATOM 0 HH22 ARG A 61 11.570 8.443 -2.632 1.00 0.00 H new ATOM 969 N LEU A 62 6.359 4.838 0.945 1.00 0.00 N ATOM 970 CA LEU A 62 5.315 5.731 1.433 1.00 0.00 C ATOM 971 C LEU A 62 5.930 6.982 2.052 1.00 0.00 C ATOM 972 O LEU A 62 5.332 8.058 2.025 1.00 0.00 O ATOM 973 CB LEU A 62 4.459 5.009 2.481 1.00 0.00 C ATOM 974 CG LEU A 62 3.188 5.830 2.789 1.00 0.00 C ATOM 975 CD1 LEU A 62 2.097 5.542 1.749 1.00 0.00 C ATOM 976 CD2 LEU A 62 2.658 5.454 4.179 1.00 0.00 C ATOM 0 H LEU A 62 6.273 3.871 1.258 1.00 0.00 H new ATOM 0 HA LEU A 62 4.688 6.025 0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.182 4.020 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.036 4.862 3.394 1.00 0.00 H new ATOM 0 HG LEU A 62 3.444 6.889 2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.209 6.129 1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.460 5.811 0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.846 4.481 1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.761 6.034 4.395 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.417 4.391 4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.419 5.669 4.929 1.00 0.00 H new ATOM 988 N ASP A 63 7.129 6.835 2.607 1.00 0.00 N ATOM 989 CA ASP A 63 7.814 7.961 3.229 1.00 0.00 C ATOM 990 C ASP A 63 8.037 9.078 2.215 1.00 0.00 C ATOM 991 O ASP A 63 8.813 8.928 1.272 1.00 0.00 O ATOM 992 CB ASP A 63 9.162 7.505 3.792 1.00 0.00 C ATOM 993 CG ASP A 63 9.802 8.635 4.593 1.00 0.00 C ATOM 994 OD1 ASP A 63 9.064 9.446 5.129 1.00 0.00 O ATOM 995 OD2 ASP A 63 11.019 8.672 4.658 1.00 0.00 O ATOM 0 H ASP A 63 7.642 5.954 2.639 1.00 0.00 H new ATOM 0 HA ASP A 63 7.191 8.339 4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 63 9.023 6.631 4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 63 9.823 7.205 2.978 1.00 0.00 H new ATOM 1000 N GLU A 64 7.351 10.198 2.416 1.00 0.00 N ATOM 1001 CA GLU A 64 7.480 11.336 1.513 1.00 0.00 C ATOM 1002 C GLU A 64 7.179 10.916 0.077 1.00 0.00 C ATOM 1003 O GLU A 64 7.993 10.254 -0.568 1.00 0.00 O ATOM 1004 CB GLU A 64 8.897 11.907 1.593 1.00 0.00 C ATOM 1005 CG GLU A 64 9.188 12.349 3.029 1.00 0.00 C ATOM 1006 CD GLU A 64 8.345 13.570 3.380 1.00 0.00 C ATOM 1007 OE1 GLU A 64 8.404 14.538 2.641 1.00 0.00 O ATOM 1008 OE2 GLU A 64 7.654 13.517 4.383 1.00 0.00 O ATOM 0 H GLU A 64 6.704 10.342 3.191 1.00 0.00 H new ATOM 0 HA GLU A 64 6.763 12.100 1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.622 11.156 1.278 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.999 12.753 0.913 1.00 0.00 H new ATOM 0 HG2 GLU A 64 8.969 11.535 3.720 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.247 12.584 3.138 1.00 0.00 H new ATOM 1015 N ALA A 65 6.009 11.305 -0.416 1.00 0.00 N ATOM 1016 CA ALA A 65 5.612 10.962 -1.777 1.00 0.00 C ATOM 1017 C ALA A 65 4.362 11.738 -2.181 1.00 0.00 C ATOM 1018 O ALA A 65 3.588 11.288 -3.025 1.00 0.00 O ATOM 1019 CB ALA A 65 5.339 9.461 -1.880 1.00 0.00 C ATOM 0 H ALA A 65 5.323 11.854 0.102 1.00 0.00 H new ATOM 0 HA ALA A 65 6.426 11.229 -2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 65 5.043 9.214 -2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 65 6.242 8.908 -1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 65 4.537 9.189 -1.194 1.00 0.00 H new ATOM 1025 N LEU A 66 4.174 12.905 -1.574 1.00 0.00 N ATOM 1026 CA LEU A 66 3.014 13.735 -1.881 1.00 0.00 C ATOM 1027 C LEU A 66 1.728 12.913 -1.774 1.00 0.00 C ATOM 1028 O LEU A 66 1.508 12.216 -0.787 1.00 0.00 O ATOM 1029 CB LEU A 66 3.149 14.319 -3.294 1.00 0.00 C ATOM 1030 CG LEU A 66 2.212 15.536 -3.462 1.00 0.00 C ATOM 1031 CD1 LEU A 66 2.895 16.811 -2.949 1.00 0.00 C ATOM 1032 CD2 LEU A 66 1.870 15.723 -4.946 1.00 0.00 C ATOM 0 H LEU A 66 4.803 13.295 -0.873 1.00 0.00 H new ATOM 0 HA LEU A 66 2.966 14.552 -1.161 1.00 0.00 H new ATOM 0 HB2 LEU A 66 4.181 14.619 -3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.904 13.558 -4.035 1.00 0.00 H new ATOM 0 HG LEU A 66 1.304 15.355 -2.887 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.222 17.660 -3.074 1.00 0.00 H new ATOM 0 HD12 LEU A 66 3.139 16.694 -1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.810 16.987 -3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 66 1.209 16.582 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 66 2.786 15.891 -5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 66 1.372 14.829 -5.320 1.00 0.00 H new ATOM 1044 N ARG A 67 0.885 13.001 -2.798 1.00 0.00 N ATOM 1045 CA ARG A 67 -0.372 12.262 -2.806 1.00 0.00 C ATOM 1046 C ARG A 67 -1.057 12.380 -4.163 1.00 0.00 C ATOM 1047 O ARG A 67 -1.490 11.382 -4.740 1.00 0.00 O ATOM 1048 CB ARG A 67 -1.301 12.799 -1.715 1.00 0.00 C ATOM 1049 CG ARG A 67 -2.567 11.942 -1.653 1.00 0.00 C ATOM 1050 CD ARG A 67 -3.417 12.372 -0.458 1.00 0.00 C ATOM 1051 NE ARG A 67 -3.757 13.787 -0.563 1.00 0.00 N ATOM 1052 CZ ARG A 67 -4.457 14.398 0.386 1.00 0.00 C ATOM 1053 NH1 ARG A 67 -4.855 13.731 1.436 1.00 0.00 N ATOM 1054 NH2 ARG A 67 -4.749 15.665 0.270 1.00 0.00 N ATOM 0 H ARG A 67 1.048 13.572 -3.627 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.154 11.212 -2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -0.793 12.785 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -1.562 13.837 -1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.137 12.050 -2.576 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.302 10.889 -1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.327 11.774 -0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.873 12.189 0.469 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.452 14.316 -1.380 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.628 12.741 1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.393 14.200 2.165 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.440 16.187 -0.550 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.287 16.133 0.999 1.00 0.00 H new ATOM 1068 N LYS A 68 -1.149 13.606 -4.670 1.00 0.00 N ATOM 1069 CA LYS A 68 -1.783 13.843 -5.961 1.00 0.00 C ATOM 1070 C LYS A 68 -1.222 12.894 -7.015 1.00 0.00 C ATOM 1071 O LYS A 68 -0.037 12.565 -6.999 1.00 0.00 O ATOM 1072 CB LYS A 68 -1.552 15.291 -6.399 1.00 0.00 C ATOM 1073 CG LYS A 68 -2.478 15.625 -7.570 1.00 0.00 C ATOM 1074 CD LYS A 68 -2.013 16.921 -8.236 1.00 0.00 C ATOM 1075 CE LYS A 68 -1.934 18.035 -7.190 1.00 0.00 C ATOM 1076 NZ LYS A 68 -3.112 17.950 -6.282 1.00 0.00 N ATOM 0 H LYS A 68 -0.795 14.445 -4.210 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.853 13.662 -5.858 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -1.742 15.968 -5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -0.512 15.431 -6.693 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.474 14.810 -8.294 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -3.504 15.733 -7.217 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.038 16.774 -8.700 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.705 17.202 -9.030 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -1.012 17.944 -6.616 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.909 19.008 -7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.343 18.898 -5.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -3.927 17.570 -6.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.890 17.322 -5.483 1.00 0.00 H new ATOM 1090 N GLY A 69 -2.082 12.458 -7.929 1.00 0.00 N ATOM 1091 CA GLY A 69 -1.660 11.546 -8.987 1.00 0.00 C ATOM 1092 C GLY A 69 -2.803 11.271 -9.958 1.00 0.00 C ATOM 1093 O GLY A 69 -3.653 10.416 -9.706 1.00 0.00 O ATOM 0 H GLY A 69 -3.068 12.718 -7.960 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -0.815 11.974 -9.526 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -1.317 10.609 -8.549 1.00 0.00 H new ATOM 1097 N HIS A 70 -2.820 12.002 -11.068 1.00 0.00 N ATOM 1098 CA HIS A 70 -3.865 11.828 -12.069 1.00 0.00 C ATOM 1099 C HIS A 70 -3.537 12.623 -13.330 1.00 0.00 C ATOM 1100 O HIS A 70 -4.367 12.748 -14.230 1.00 0.00 O ATOM 1101 CB HIS A 70 -5.211 12.292 -11.507 1.00 0.00 C ATOM 1102 CG HIS A 70 -6.280 12.107 -12.549 1.00 0.00 C ATOM 1103 ND1 HIS A 70 -6.749 10.855 -12.913 1.00 0.00 N ATOM 1104 CD2 HIS A 70 -6.982 13.007 -13.313 1.00 0.00 C ATOM 1105 CE1 HIS A 70 -7.692 11.033 -13.857 1.00 0.00 C ATOM 1106 NE2 HIS A 70 -7.873 12.326 -14.137 1.00 0.00 N ATOM 0 H HIS A 70 -2.127 12.715 -11.296 1.00 0.00 H new ATOM 0 HA HIS A 70 -3.924 10.770 -12.324 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -5.459 11.723 -10.611 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -5.153 13.340 -11.213 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -6.861 14.080 -13.279 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -8.236 10.229 -14.330 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -8.525 12.728 -14.811 1.00 0.00 H new ATOM 1114 N SER A 71 -2.322 13.158 -13.385 1.00 0.00 N ATOM 1115 CA SER A 71 -1.895 13.941 -14.540 1.00 0.00 C ATOM 1116 C SER A 71 -0.406 14.253 -14.455 1.00 0.00 C ATOM 1117 O SER A 71 0.418 13.578 -15.074 1.00 0.00 O ATOM 1118 CB SER A 71 -2.689 15.244 -14.610 1.00 0.00 C ATOM 1119 OG SER A 71 -2.175 16.050 -15.662 1.00 0.00 O ATOM 0 H SER A 71 -1.620 13.065 -12.650 1.00 0.00 H new ATOM 0 HA SER A 71 -2.080 13.355 -15.440 1.00 0.00 H new ATOM 0 HB2 SER A 71 -3.744 15.032 -14.781 1.00 0.00 H new ATOM 0 HB3 SER A 71 -2.621 15.777 -13.661 1.00 0.00 H new ATOM 0 HG SER A 71 -2.683 16.887 -15.711 1.00 0.00 H new ATOM 1125 N GLU A 72 -0.065 15.281 -13.684 1.00 0.00 N ATOM 1126 CA GLU A 72 1.330 15.673 -13.524 1.00 0.00 C ATOM 1127 C GLU A 72 2.151 14.519 -12.959 1.00 0.00 C ATOM 1128 O GLU A 72 2.349 14.420 -11.748 1.00 0.00 O ATOM 1129 CB GLU A 72 1.429 16.880 -12.587 1.00 0.00 C ATOM 1130 CG GLU A 72 2.836 17.477 -12.670 1.00 0.00 C ATOM 1131 CD GLU A 72 3.027 18.174 -14.013 1.00 0.00 C ATOM 1132 OE1 GLU A 72 2.653 19.331 -14.117 1.00 0.00 O ATOM 1133 OE2 GLU A 72 3.545 17.541 -14.919 1.00 0.00 O ATOM 0 H GLU A 72 -0.730 15.853 -13.164 1.00 0.00 H new ATOM 0 HA GLU A 72 1.727 15.940 -14.503 1.00 0.00 H new ATOM 0 HB2 GLU A 72 0.688 17.630 -12.863 1.00 0.00 H new ATOM 0 HB3 GLU A 72 1.211 16.578 -11.563 1.00 0.00 H new ATOM 0 HG2 GLU A 72 2.987 18.187 -11.857 1.00 0.00 H new ATOM 0 HG3 GLU A 72 3.581 16.691 -12.549 1.00 0.00 H new ATOM 1140 N GLY A 73 2.627 13.650 -13.843 1.00 0.00 N ATOM 1141 CA GLY A 73 3.426 12.505 -13.421 1.00 0.00 C ATOM 1142 C GLY A 73 4.755 12.957 -12.827 1.00 0.00 C ATOM 1143 O GLY A 73 4.878 13.133 -11.616 1.00 0.00 O ATOM 0 H GLY A 73 2.475 13.715 -14.850 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.873 11.923 -12.684 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.608 11.850 -14.273 1.00 0.00 H new ATOM 1147 N GLY A 74 5.748 13.146 -13.690 1.00 0.00 N ATOM 1148 CA GLY A 74 7.066 13.579 -13.239 1.00 0.00 C ATOM 1149 C GLY A 74 8.034 13.689 -14.411 1.00 0.00 C ATOM 1150 O GLY A 74 8.648 12.689 -14.745 1.00 0.00 O ATOM 1151 OXT GLY A 74 8.148 14.772 -14.961 1.00 0.00 O ATOM 0 H GLY A 74 5.667 13.008 -14.697 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.984 14.544 -12.738 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.455 12.871 -12.507 1.00 0.00 H new TER 1155 GLY A 74 HETATM 1156 CU CU1 A 101 0.394 -6.491 3.640 1.00 0.00 CU HETATM 1157 CU CU A 102 -6.242 9.320 -11.736 1.00 0.00 CU HETATM 1158 O HOH A 201 -7.493 9.988 -10.325 1.00 0.00 O