USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 436 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 ASN : amide:sc= 0.148 X(o=0.3,f=-0.093) USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0.154 USER MOD Set 2.1: A 32 THR OG1 : rot 129:sc= 1.44 USER MOD Set 2.2: A 34 SER OG : rot 180:sc= 0.969 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0.219 X(o=0.22,f=0) USER MOD Single : A 5 ASN : amide:sc= 0.524 K(o=0.52,f=-5.8!) USER MOD Single : A 11 SER OG : rot 155:sc= 0.502 USER MOD Single : A 15 LYS NZ :NH3+ -119:sc= 0.0728 (180deg=-0.0514) USER MOD Single : A 16 HIS : no HE2:sc= 1.01 K(o=1,f=-4.1!) USER MOD Single : A 20 GLN : amide:sc= 0.128 K(o=0.13,f=-0.97) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0721 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0915) USER MOD Single : A 31 ASN : amide:sc= 0.951 K(o=0.95,f=0.25) USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= -0.0244 (180deg=-0.893) USER MOD Single : A 40 GLN : amide:sc= -0.891 X(o=-0.89,f=-0.89) USER MOD Single : A 52 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.264) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.907 -12.026 5.628 1.00 0.00 N ATOM 2 CA ALA A 1 -11.590 -13.259 4.887 1.00 0.00 C ATOM 3 C ALA A 1 -11.010 -14.329 5.812 1.00 0.00 C ATOM 4 O ALA A 1 -10.037 -14.066 6.515 1.00 0.00 O ATOM 5 CB ALA A 1 -10.618 -12.963 3.741 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.299 -11.319 4.974 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.606 -12.236 6.369 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.041 -11.651 6.065 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.520 -13.644 4.468 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.396 -13.886 3.205 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.070 -12.246 3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.695 -12.547 4.145 1.00 0.00 H new ATOM 13 N ARG A 2 -11.604 -15.530 5.807 1.00 0.00 N ATOM 14 CA ARG A 2 -11.137 -16.664 6.593 1.00 0.00 C ATOM 15 C ARG A 2 -10.098 -17.408 5.756 1.00 0.00 C ATOM 16 O ARG A 2 -8.927 -17.470 6.125 1.00 0.00 O ATOM 17 CB ARG A 2 -12.307 -17.586 6.976 1.00 0.00 C ATOM 18 CG ARG A 2 -13.236 -17.023 8.065 1.00 0.00 C ATOM 19 CD ARG A 2 -13.948 -15.713 7.703 1.00 0.00 C ATOM 20 NE ARG A 2 -14.623 -15.797 6.401 1.00 0.00 N ATOM 21 CZ ARG A 2 -15.110 -14.748 5.719 1.00 0.00 C ATOM 22 NH1 ARG A 2 -15.028 -13.505 6.215 1.00 0.00 N ATOM 23 NH2 ARG A 2 -15.687 -14.947 4.527 1.00 0.00 N ATOM 0 H ARG A 2 -12.432 -15.737 5.248 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.690 -16.321 7.526 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -12.898 -17.791 6.083 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.904 -18.539 7.318 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.990 -17.774 8.301 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -12.652 -16.862 8.971 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -14.678 -15.471 8.475 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -13.223 -14.899 7.684 1.00 0.00 H new ATOM 0 HE ARG A 2 -14.730 -16.722 5.984 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -14.591 -13.346 7.123 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -15.403 -12.718 5.685 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.754 -15.890 4.144 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -16.060 -14.156 4.002 1.00 0.00 H new ATOM 37 N GLN A 3 -10.541 -17.951 4.617 1.00 0.00 N ATOM 38 CA GLN A 3 -9.694 -18.551 3.599 1.00 0.00 C ATOM 39 C GLN A 3 -10.498 -18.635 2.305 1.00 0.00 C ATOM 40 O GLN A 3 -11.680 -18.974 2.340 1.00 0.00 O ATOM 41 CB GLN A 3 -9.169 -19.932 4.027 1.00 0.00 C ATOM 42 CG GLN A 3 -10.271 -20.945 4.368 1.00 0.00 C ATOM 43 CD GLN A 3 -9.679 -22.323 4.648 1.00 0.00 C ATOM 44 OE1 GLN A 3 -9.489 -22.699 5.802 1.00 0.00 O ATOM 45 NE2 GLN A 3 -9.385 -23.082 3.589 1.00 0.00 N ATOM 0 H GLN A 3 -11.532 -17.982 4.377 1.00 0.00 H new ATOM 0 HA GLN A 3 -8.811 -17.930 3.449 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -8.553 -20.339 3.225 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.522 -19.809 4.896 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.829 -20.601 5.239 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -10.978 -21.010 3.541 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.558 -22.732 2.647 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.987 -24.012 3.723 1.00 0.00 H new ATOM 54 N GLU A 4 -9.861 -18.319 1.172 1.00 0.00 N ATOM 55 CA GLU A 4 -10.475 -18.384 -0.149 1.00 0.00 C ATOM 56 C GLU A 4 -11.744 -17.521 -0.189 1.00 0.00 C ATOM 57 O GLU A 4 -12.785 -17.960 -0.676 1.00 0.00 O ATOM 58 CB GLU A 4 -10.743 -19.853 -0.526 1.00 0.00 C ATOM 59 CG GLU A 4 -9.473 -20.714 -0.464 1.00 0.00 C ATOM 60 CD GLU A 4 -9.813 -22.198 -0.550 1.00 0.00 C ATOM 61 OE1 GLU A 4 -9.955 -22.687 -1.692 1.00 0.00 O ATOM 62 OE2 GLU A 4 -9.927 -22.816 0.532 1.00 0.00 O ATOM 0 H GLU A 4 -8.890 -18.007 1.152 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.794 -17.976 -0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.493 -20.267 0.148 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.160 -19.897 -1.532 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.805 -20.442 -1.282 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.938 -20.513 0.464 1.00 0.00 H new ATOM 69 N ASN A 5 -11.645 -16.294 0.340 1.00 0.00 N ATOM 70 CA ASN A 5 -12.736 -15.338 0.464 1.00 0.00 C ATOM 71 C ASN A 5 -12.204 -13.965 0.051 1.00 0.00 C ATOM 72 O ASN A 5 -11.023 -13.691 0.263 1.00 0.00 O ATOM 73 CB ASN A 5 -13.205 -15.250 1.926 1.00 0.00 C ATOM 74 CG ASN A 5 -13.626 -16.574 2.557 1.00 0.00 C ATOM 75 OD1 ASN A 5 -13.213 -16.877 3.675 1.00 0.00 O ATOM 76 ND2 ASN A 5 -14.451 -17.360 1.865 1.00 0.00 N ATOM 0 H ASN A 5 -10.764 -15.933 0.706 1.00 0.00 H new ATOM 0 HA ASN A 5 -13.570 -15.652 -0.163 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -12.400 -14.822 2.523 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -14.045 -14.558 1.980 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -14.761 -18.248 2.261 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -14.772 -17.074 0.940 1.00 0.00 H new ATOM 83 N PRO A 6 -13.046 -13.085 -0.512 1.00 0.00 N ATOM 84 CA PRO A 6 -12.662 -11.716 -0.803 1.00 0.00 C ATOM 85 C PRO A 6 -12.549 -10.925 0.503 1.00 0.00 C ATOM 86 O PRO A 6 -13.267 -11.197 1.466 1.00 0.00 O ATOM 87 CB PRO A 6 -13.774 -11.177 -1.701 1.00 0.00 C ATOM 88 CG PRO A 6 -15.007 -11.939 -1.216 1.00 0.00 C ATOM 89 CD PRO A 6 -14.439 -13.314 -0.862 1.00 0.00 C ATOM 0 HA PRO A 6 -11.692 -11.638 -1.295 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.896 -10.100 -1.590 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.570 -11.368 -2.755 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.467 -11.457 -0.353 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -15.772 -12.005 -1.990 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -14.984 -13.760 -0.030 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -14.524 -14.001 -1.704 1.00 0.00 H new ATOM 97 N CYS A 7 -11.639 -9.948 0.535 1.00 0.00 N ATOM 98 CA CYS A 7 -11.403 -9.116 1.702 1.00 0.00 C ATOM 99 C CYS A 7 -12.506 -8.068 1.851 1.00 0.00 C ATOM 100 O CYS A 7 -13.107 -7.646 0.864 1.00 0.00 O ATOM 101 CB CYS A 7 -10.055 -8.417 1.547 1.00 0.00 C ATOM 102 SG CYS A 7 -8.599 -9.487 1.553 1.00 0.00 S ATOM 0 H CYS A 7 -11.043 -9.716 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.402 -9.745 2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.065 -7.856 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.950 -7.691 2.353 1.00 0.00 H new ATOM 107 N GLY A 8 -12.749 -7.639 3.095 1.00 0.00 N ATOM 108 CA GLY A 8 -13.678 -6.565 3.408 1.00 0.00 C ATOM 109 C GLY A 8 -12.984 -5.200 3.334 1.00 0.00 C ATOM 110 O GLY A 8 -11.819 -5.119 2.944 1.00 0.00 O ATOM 0 H GLY A 8 -12.297 -8.038 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -14.516 -6.589 2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -14.089 -6.714 4.406 1.00 0.00 H new ATOM 114 N PRO A 9 -13.689 -4.119 3.709 1.00 0.00 N ATOM 115 CA PRO A 9 -13.144 -2.771 3.738 1.00 0.00 C ATOM 116 C PRO A 9 -11.935 -2.643 4.665 1.00 0.00 C ATOM 117 O PRO A 9 -11.911 -3.235 5.743 1.00 0.00 O ATOM 118 CB PRO A 9 -14.284 -1.868 4.217 1.00 0.00 C ATOM 119 CG PRO A 9 -15.543 -2.655 3.861 1.00 0.00 C ATOM 120 CD PRO A 9 -15.099 -4.103 4.059 1.00 0.00 C ATOM 0 HA PRO A 9 -12.782 -2.492 2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.221 -1.677 5.288 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.263 -0.899 3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.380 -2.396 4.509 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.863 -2.466 2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.253 -4.425 5.089 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.670 -4.781 3.424 1.00 0.00 H new ATOM 128 N CYS A 10 -10.943 -1.854 4.239 1.00 0.00 N ATOM 129 CA CYS A 10 -9.767 -1.521 5.028 1.00 0.00 C ATOM 130 C CYS A 10 -10.033 -0.253 5.837 1.00 0.00 C ATOM 131 O CYS A 10 -9.974 -0.278 7.064 1.00 0.00 O ATOM 132 CB CYS A 10 -8.566 -1.318 4.104 1.00 0.00 C ATOM 133 SG CYS A 10 -7.895 -2.831 3.372 1.00 0.00 S ATOM 0 H CYS A 10 -10.942 -1.423 3.315 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.548 -2.338 5.715 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.856 -0.642 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.774 -0.823 4.666 1.00 0.00 H new ATOM 138 N SER A 11 -10.309 0.858 5.141 1.00 0.00 N ATOM 139 CA SER A 11 -10.476 2.168 5.748 1.00 0.00 C ATOM 140 C SER A 11 -11.780 2.228 6.543 1.00 0.00 C ATOM 141 O SER A 11 -11.747 2.326 7.769 1.00 0.00 O ATOM 142 CB SER A 11 -10.384 3.249 4.666 1.00 0.00 C ATOM 143 OG SER A 11 -11.331 3.048 3.637 1.00 0.00 O ATOM 0 H SER A 11 -10.422 0.863 4.127 1.00 0.00 H new ATOM 0 HA SER A 11 -9.674 2.353 6.462 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.541 4.229 5.118 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.381 3.252 4.240 1.00 0.00 H new ATOM 0 HG SER A 11 -11.528 3.904 3.202 1.00 0.00 H new ATOM 149 N GLU A 12 -12.920 2.163 5.846 1.00 0.00 N ATOM 150 CA GLU A 12 -14.241 2.147 6.458 1.00 0.00 C ATOM 151 C GLU A 12 -15.233 1.344 5.614 1.00 0.00 C ATOM 152 O GLU A 12 -15.821 0.382 6.106 1.00 0.00 O ATOM 153 CB GLU A 12 -14.734 3.571 6.795 1.00 0.00 C ATOM 154 CG GLU A 12 -14.274 4.729 5.888 1.00 0.00 C ATOM 155 CD GLU A 12 -14.848 4.683 4.476 1.00 0.00 C ATOM 156 OE1 GLU A 12 -16.028 5.066 4.323 1.00 0.00 O ATOM 157 OE2 GLU A 12 -14.101 4.254 3.570 1.00 0.00 O ATOM 0 H GLU A 12 -12.944 2.120 4.827 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.165 1.629 7.414 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -15.824 3.557 6.791 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -14.422 3.800 7.814 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.557 5.674 6.352 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -13.186 4.717 5.826 1.00 0.00 H new ATOM 164 N ARG A 13 -15.434 1.747 4.357 1.00 0.00 N ATOM 165 CA ARG A 13 -16.378 1.138 3.436 1.00 0.00 C ATOM 166 C ARG A 13 -15.866 1.340 2.013 1.00 0.00 C ATOM 167 O ARG A 13 -15.538 0.380 1.316 1.00 0.00 O ATOM 168 CB ARG A 13 -17.768 1.751 3.656 1.00 0.00 C ATOM 169 CG ARG A 13 -18.838 1.044 2.814 1.00 0.00 C ATOM 170 CD ARG A 13 -20.216 1.685 3.022 1.00 0.00 C ATOM 171 NE ARG A 13 -20.620 1.686 4.435 1.00 0.00 N ATOM 172 CZ ARG A 13 -21.077 0.623 5.119 1.00 0.00 C ATOM 173 NH1 ARG A 13 -21.213 -0.574 4.530 1.00 0.00 N ATOM 174 NH2 ARG A 13 -21.400 0.761 6.411 1.00 0.00 N ATOM 0 H ARG A 13 -14.926 2.530 3.946 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.468 0.066 3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.032 1.685 4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -17.744 2.810 3.399 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.566 1.092 1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -18.880 -0.011 3.084 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -20.198 2.709 2.650 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -20.958 1.145 2.434 1.00 0.00 H new ATOM 0 HE ARG A 13 -20.547 2.569 4.940 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -20.968 -0.689 3.547 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -21.561 -1.369 5.065 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -21.298 1.667 6.868 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -21.748 -0.040 6.938 1.00 0.00 H new ATOM 188 N ARG A 14 -15.810 2.610 1.596 1.00 0.00 N ATOM 189 CA ARG A 14 -15.478 3.023 0.244 1.00 0.00 C ATOM 190 C ARG A 14 -13.963 3.113 0.068 1.00 0.00 C ATOM 191 O ARG A 14 -13.423 4.199 -0.143 1.00 0.00 O ATOM 192 CB ARG A 14 -16.162 4.365 -0.058 1.00 0.00 C ATOM 193 CG ARG A 14 -17.691 4.243 -0.009 1.00 0.00 C ATOM 194 CD ARG A 14 -18.358 5.555 -0.432 1.00 0.00 C ATOM 195 NE ARG A 14 -18.094 5.852 -1.845 1.00 0.00 N ATOM 196 CZ ARG A 14 -18.471 6.971 -2.484 1.00 0.00 C ATOM 197 NH1 ARG A 14 -19.136 7.940 -1.840 1.00 0.00 N ATOM 198 NH2 ARG A 14 -18.176 7.114 -3.782 1.00 0.00 N ATOM 0 H ARG A 14 -16.002 3.397 2.216 1.00 0.00 H new ATOM 0 HA ARG A 14 -15.842 2.280 -0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -15.833 5.112 0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -15.856 4.717 -1.043 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -18.017 3.437 -0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -18.007 3.979 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -19.433 5.490 -0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -17.989 6.371 0.189 1.00 0.00 H new ATOM 0 HE ARG A 14 -17.584 5.153 -2.384 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -19.362 7.833 -0.851 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -19.416 8.785 -2.339 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -17.670 6.377 -4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -18.457 7.959 -4.279 1.00 0.00 H new ATOM 212 N LYS A 15 -13.278 1.963 0.126 1.00 0.00 N ATOM 213 CA LYS A 15 -11.847 1.878 -0.142 1.00 0.00 C ATOM 214 C LYS A 15 -11.587 1.834 -1.654 1.00 0.00 C ATOM 215 O LYS A 15 -10.989 0.895 -2.175 1.00 0.00 O ATOM 216 CB LYS A 15 -11.187 0.731 0.647 1.00 0.00 C ATOM 217 CG LYS A 15 -11.976 -0.583 0.765 1.00 0.00 C ATOM 218 CD LYS A 15 -12.320 -1.245 -0.575 1.00 0.00 C ATOM 219 CE LYS A 15 -13.026 -2.590 -0.370 1.00 0.00 C ATOM 220 NZ LYS A 15 -14.360 -2.424 0.234 1.00 0.00 N ATOM 0 H LYS A 15 -13.706 1.068 0.361 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.362 2.783 0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.227 0.508 0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.976 1.091 1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.398 -1.286 1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -12.901 -0.388 1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.960 -0.581 -1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.408 -1.395 -1.153 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.122 -3.099 -1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.415 -3.227 0.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -14.391 -2.918 1.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.551 -1.412 0.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.081 -2.824 -0.400 1.00 0.00 H new ATOM 234 N HIS A 16 -12.042 2.872 -2.363 1.00 0.00 N ATOM 235 CA HIS A 16 -11.984 2.952 -3.815 1.00 0.00 C ATOM 236 C HIS A 16 -10.550 3.183 -4.293 1.00 0.00 C ATOM 237 O HIS A 16 -10.039 2.417 -5.108 1.00 0.00 O ATOM 238 CB HIS A 16 -12.916 4.069 -4.306 1.00 0.00 C ATOM 239 CG HIS A 16 -14.378 3.869 -3.979 1.00 0.00 C ATOM 240 ND1 HIS A 16 -14.898 2.672 -3.506 1.00 0.00 N ATOM 241 CD2 HIS A 16 -15.457 4.715 -4.076 1.00 0.00 C ATOM 242 CE1 HIS A 16 -16.223 2.843 -3.354 1.00 0.00 C ATOM 243 NE2 HIS A 16 -16.627 4.070 -3.687 1.00 0.00 N ATOM 0 H HIS A 16 -12.467 3.692 -1.930 1.00 0.00 H new ATOM 0 HA HIS A 16 -12.319 2.004 -4.236 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.588 5.013 -3.872 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.810 4.162 -5.387 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -14.372 1.820 -3.310 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -15.404 5.741 -4.409 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -16.889 2.070 -3.000 1.00 0.00 H new ATOM 251 N LEU A 17 -9.903 4.237 -3.784 1.00 0.00 N ATOM 252 CA LEU A 17 -8.572 4.664 -4.202 1.00 0.00 C ATOM 253 C LEU A 17 -7.514 4.000 -3.317 1.00 0.00 C ATOM 254 O LEU A 17 -6.633 4.665 -2.773 1.00 0.00 O ATOM 255 CB LEU A 17 -8.496 6.196 -4.150 1.00 0.00 C ATOM 256 CG LEU A 17 -9.566 6.885 -5.019 1.00 0.00 C ATOM 257 CD1 LEU A 17 -9.501 8.397 -4.798 1.00 0.00 C ATOM 258 CD2 LEU A 17 -9.380 6.584 -6.512 1.00 0.00 C ATOM 0 H LEU A 17 -10.303 4.827 -3.054 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.376 4.354 -5.228 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.609 6.524 -3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.508 6.516 -4.480 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.538 6.494 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.257 8.887 -5.412 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.686 8.619 -3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.513 8.763 -5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.157 7.091 -7.085 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.401 6.938 -6.835 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.450 5.509 -6.678 1.00 0.00 H new ATOM 270 N PHE A 18 -7.626 2.674 -3.182 1.00 0.00 N ATOM 271 CA PHE A 18 -6.769 1.834 -2.364 1.00 0.00 C ATOM 272 C PHE A 18 -6.371 0.621 -3.201 1.00 0.00 C ATOM 273 O PHE A 18 -7.208 0.056 -3.903 1.00 0.00 O ATOM 274 CB PHE A 18 -7.509 1.365 -1.103 1.00 0.00 C ATOM 275 CG PHE A 18 -7.871 2.431 -0.075 1.00 0.00 C ATOM 276 CD1 PHE A 18 -8.831 3.418 -0.372 1.00 0.00 C ATOM 277 CD2 PHE A 18 -7.316 2.387 1.220 1.00 0.00 C ATOM 278 CE1 PHE A 18 -9.200 4.369 0.593 1.00 0.00 C ATOM 279 CE2 PHE A 18 -7.660 3.357 2.175 1.00 0.00 C ATOM 280 CZ PHE A 18 -8.606 4.348 1.863 1.00 0.00 C ATOM 0 H PHE A 18 -8.350 2.142 -3.664 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.891 2.398 -2.050 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.428 0.869 -1.415 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.893 0.613 -0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.287 3.444 -1.351 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.621 1.602 1.479 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -9.942 5.117 0.357 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.197 3.341 3.151 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.875 5.091 2.599 1.00 0.00 H new ATOM 290 N VAL A 19 -5.100 0.218 -3.102 1.00 0.00 N ATOM 291 CA VAL A 19 -4.596 -1.030 -3.655 1.00 0.00 C ATOM 292 C VAL A 19 -4.521 -2.029 -2.496 1.00 0.00 C ATOM 293 O VAL A 19 -3.780 -1.822 -1.536 1.00 0.00 O ATOM 294 CB VAL A 19 -3.276 -0.827 -4.430 1.00 0.00 C ATOM 295 CG1 VAL A 19 -3.559 -0.109 -5.757 1.00 0.00 C ATOM 296 CG2 VAL A 19 -2.195 -0.025 -3.694 1.00 0.00 C ATOM 0 H VAL A 19 -4.384 0.765 -2.625 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.264 -1.434 -4.416 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.884 -1.835 -4.568 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.625 0.032 -6.301 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.241 -0.710 -6.358 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.012 0.862 -5.556 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.311 0.059 -4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.573 0.971 -3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.932 -0.535 -2.767 1.00 0.00 H new ATOM 306 N GLN A 20 -5.339 -3.088 -2.581 1.00 0.00 N ATOM 307 CA GLN A 20 -5.601 -4.036 -1.507 1.00 0.00 C ATOM 308 C GLN A 20 -4.895 -5.367 -1.758 1.00 0.00 C ATOM 309 O GLN A 20 -4.977 -5.920 -2.854 1.00 0.00 O ATOM 310 CB GLN A 20 -7.119 -4.210 -1.383 1.00 0.00 C ATOM 311 CG GLN A 20 -7.511 -5.133 -0.220 1.00 0.00 C ATOM 312 CD GLN A 20 -8.961 -4.917 0.219 1.00 0.00 C ATOM 313 OE1 GLN A 20 -9.759 -4.311 -0.492 1.00 0.00 O ATOM 314 NE2 GLN A 20 -9.306 -5.406 1.410 1.00 0.00 N ATOM 0 H GLN A 20 -5.852 -3.309 -3.435 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.202 -3.654 -0.567 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.583 -3.234 -1.241 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.512 -4.617 -2.314 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.374 -6.172 -0.520 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.846 -4.954 0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.619 -5.904 1.975 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.257 -5.282 1.756 1.00 0.00 H new ATOM 323 N ASP A 21 -4.210 -5.879 -0.729 1.00 0.00 N ATOM 324 CA ASP A 21 -3.531 -7.164 -0.767 1.00 0.00 C ATOM 325 C ASP A 21 -4.572 -8.282 -0.608 1.00 0.00 C ATOM 326 O ASP A 21 -5.411 -8.193 0.285 1.00 0.00 O ATOM 327 CB ASP A 21 -2.496 -7.207 0.362 1.00 0.00 C ATOM 328 CG ASP A 21 -1.669 -8.489 0.331 1.00 0.00 C ATOM 329 OD1 ASP A 21 -2.243 -9.545 0.674 1.00 0.00 O ATOM 330 OD2 ASP A 21 -0.478 -8.394 -0.037 1.00 0.00 O ATOM 0 H ASP A 21 -4.115 -5.398 0.165 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.016 -7.304 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.833 -6.346 0.279 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.004 -7.127 1.323 1.00 0.00 H new ATOM 335 N PRO A 22 -4.544 -9.332 -1.447 1.00 0.00 N ATOM 336 CA PRO A 22 -5.567 -10.367 -1.457 1.00 0.00 C ATOM 337 C PRO A 22 -5.509 -11.280 -0.227 1.00 0.00 C ATOM 338 O PRO A 22 -6.556 -11.624 0.315 1.00 0.00 O ATOM 339 CB PRO A 22 -5.339 -11.151 -2.753 1.00 0.00 C ATOM 340 CG PRO A 22 -3.845 -10.974 -3.019 1.00 0.00 C ATOM 341 CD PRO A 22 -3.580 -9.557 -2.513 1.00 0.00 C ATOM 0 HA PRO A 22 -6.562 -9.924 -1.416 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.604 -12.202 -2.638 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.942 -10.757 -3.571 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.248 -11.713 -2.485 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.607 -11.077 -4.078 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.559 -9.458 -2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.703 -8.826 -3.313 1.00 0.00 H new ATOM 349 N GLN A 23 -4.309 -11.690 0.205 1.00 0.00 N ATOM 350 CA GLN A 23 -4.152 -12.722 1.226 1.00 0.00 C ATOM 351 C GLN A 23 -4.123 -12.149 2.645 1.00 0.00 C ATOM 352 O GLN A 23 -4.552 -12.829 3.576 1.00 0.00 O ATOM 353 CB GLN A 23 -2.931 -13.603 0.920 1.00 0.00 C ATOM 354 CG GLN A 23 -1.578 -12.930 1.166 1.00 0.00 C ATOM 355 CD GLN A 23 -0.425 -13.803 0.680 1.00 0.00 C ATOM 356 OE1 GLN A 23 0.228 -13.481 -0.310 1.00 0.00 O ATOM 357 NE2 GLN A 23 -0.167 -14.912 1.377 1.00 0.00 N ATOM 0 H GLN A 23 -3.427 -11.315 -0.144 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.036 -13.358 1.190 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.989 -14.505 1.530 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.980 -13.919 -0.122 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.550 -11.969 0.653 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.459 -12.727 2.230 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -0.733 -15.144 2.193 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.596 -15.527 1.093 1.00 0.00 H new ATOM 366 N THR A 24 -3.632 -10.914 2.818 1.00 0.00 N ATOM 367 CA THR A 24 -3.503 -10.273 4.124 1.00 0.00 C ATOM 368 C THR A 24 -4.658 -9.305 4.393 1.00 0.00 C ATOM 369 O THR A 24 -4.935 -9.010 5.554 1.00 0.00 O ATOM 370 CB THR A 24 -2.159 -9.536 4.234 1.00 0.00 C ATOM 371 OG1 THR A 24 -2.160 -8.376 3.429 1.00 0.00 O ATOM 372 CG2 THR A 24 -0.978 -10.428 3.838 1.00 0.00 C ATOM 0 H THR A 24 -3.312 -10.331 2.045 1.00 0.00 H new ATOM 0 HA THR A 24 -3.540 -11.058 4.879 1.00 0.00 H new ATOM 0 HB THR A 24 -2.038 -9.257 5.281 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.297 -7.919 3.513 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.049 -9.865 3.931 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.943 -11.297 4.494 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.101 -10.757 2.806 1.00 0.00 H new ATOM 380 N CYS A 25 -5.310 -8.799 3.335 1.00 0.00 N ATOM 381 CA CYS A 25 -6.358 -7.786 3.411 1.00 0.00 C ATOM 382 C CYS A 25 -5.840 -6.454 3.962 1.00 0.00 C ATOM 383 O CYS A 25 -6.625 -5.654 4.468 1.00 0.00 O ATOM 384 CB CYS A 25 -7.588 -8.307 4.170 1.00 0.00 C ATOM 385 SG CYS A 25 -8.298 -9.856 3.546 1.00 0.00 S ATOM 0 H CYS A 25 -5.113 -9.096 2.379 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.683 -7.578 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.314 -8.449 5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.360 -7.538 4.145 1.00 0.00 H new ATOM 390 N LYS A 26 -4.530 -6.204 3.841 1.00 0.00 N ATOM 391 CA LYS A 26 -3.921 -4.922 4.153 1.00 0.00 C ATOM 392 C LYS A 26 -3.992 -4.049 2.902 1.00 0.00 C ATOM 393 O LYS A 26 -3.651 -4.513 1.814 1.00 0.00 O ATOM 394 CB LYS A 26 -2.470 -5.146 4.599 1.00 0.00 C ATOM 395 CG LYS A 26 -1.798 -3.834 5.020 1.00 0.00 C ATOM 396 CD LYS A 26 -0.380 -4.102 5.533 1.00 0.00 C ATOM 397 CE LYS A 26 0.298 -2.791 5.943 1.00 0.00 C ATOM 398 NZ LYS A 26 1.664 -3.027 6.437 1.00 0.00 N ATOM 0 H LYS A 26 -3.861 -6.903 3.518 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.447 -4.422 4.967 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.450 -5.849 5.432 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.905 -5.600 3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.762 -3.148 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.388 -3.349 5.798 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.417 -4.781 6.385 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.207 -4.595 4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.330 -2.113 5.090 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.292 -2.301 6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.097 -2.121 6.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.630 -3.655 7.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.232 -3.473 5.688 1.00 0.00 H new ATOM 412 N CYS A 27 -4.429 -2.793 3.055 1.00 0.00 N ATOM 413 CA CYS A 27 -4.481 -1.828 1.967 1.00 0.00 C ATOM 414 C CYS A 27 -3.445 -0.727 2.160 1.00 0.00 C ATOM 415 O CYS A 27 -3.046 -0.418 3.281 1.00 0.00 O ATOM 416 CB CYS A 27 -5.853 -1.157 1.885 1.00 0.00 C ATOM 417 SG CYS A 27 -7.288 -2.191 1.528 1.00 0.00 S ATOM 0 H CYS A 27 -4.757 -2.422 3.947 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.278 -2.384 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.034 -0.652 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.800 -0.384 1.118 1.00 0.00 H new ATOM 422 N SER A 28 -3.044 -0.126 1.037 1.00 0.00 N ATOM 423 CA SER A 28 -2.261 1.095 0.980 1.00 0.00 C ATOM 424 C SER A 28 -2.815 1.924 -0.173 1.00 0.00 C ATOM 425 O SER A 28 -3.197 1.367 -1.199 1.00 0.00 O ATOM 426 CB SER A 28 -0.775 0.786 0.794 1.00 0.00 C ATOM 427 OG SER A 28 -0.573 -0.100 -0.287 1.00 0.00 O ATOM 0 H SER A 28 -3.268 -0.496 0.113 1.00 0.00 H new ATOM 0 HA SER A 28 -2.338 1.651 1.914 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.227 1.711 0.617 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.374 0.348 1.708 1.00 0.00 H new ATOM 0 HG SER A 28 0.385 -0.281 -0.387 1.00 0.00 H new ATOM 433 N CYS A 29 -2.872 3.246 -0.006 1.00 0.00 N ATOM 434 CA CYS A 29 -3.371 4.142 -1.039 1.00 0.00 C ATOM 435 C CYS A 29 -2.278 4.513 -2.032 1.00 0.00 C ATOM 436 O CYS A 29 -1.160 4.839 -1.636 1.00 0.00 O ATOM 437 CB CYS A 29 -3.988 5.388 -0.412 1.00 0.00 C ATOM 438 SG CYS A 29 -5.484 4.987 0.505 1.00 0.00 S ATOM 0 H CYS A 29 -2.574 3.720 0.847 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.148 3.615 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.265 5.858 0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.220 6.113 -1.192 1.00 0.00 H new ATOM 443 N LYS A 30 -2.625 4.483 -3.325 1.00 0.00 N ATOM 444 CA LYS A 30 -1.783 5.014 -4.384 1.00 0.00 C ATOM 445 C LYS A 30 -1.590 6.514 -4.144 1.00 0.00 C ATOM 446 O LYS A 30 -0.474 7.022 -4.236 1.00 0.00 O ATOM 447 CB LYS A 30 -2.422 4.724 -5.752 1.00 0.00 C ATOM 448 CG LYS A 30 -1.580 5.260 -6.922 1.00 0.00 C ATOM 449 CD LYS A 30 -2.044 6.648 -7.395 1.00 0.00 C ATOM 450 CE LYS A 30 -1.106 7.233 -8.456 1.00 0.00 C ATOM 451 NZ LYS A 30 0.203 7.603 -7.887 1.00 0.00 N ATOM 0 H LYS A 30 -3.503 4.086 -3.659 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.804 4.535 -4.379 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.554 3.648 -5.867 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.415 5.173 -5.788 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.535 5.314 -6.618 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.634 4.559 -7.755 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.052 6.574 -7.803 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.094 7.324 -6.542 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.962 6.505 -9.255 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.569 8.112 -8.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.739 8.161 -8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.060 8.168 -7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.735 6.741 -7.651 1.00 0.00 H new ATOM 465 N ASN A 31 -2.690 7.210 -3.826 1.00 0.00 N ATOM 466 CA ASN A 31 -2.687 8.613 -3.452 1.00 0.00 C ATOM 467 C ASN A 31 -2.292 8.721 -1.979 1.00 0.00 C ATOM 468 O ASN A 31 -3.092 8.404 -1.102 1.00 0.00 O ATOM 469 CB ASN A 31 -4.081 9.202 -3.705 1.00 0.00 C ATOM 470 CG ASN A 31 -4.167 10.676 -3.314 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.167 11.390 -3.330 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.370 11.133 -2.964 1.00 0.00 N ATOM 0 H ASN A 31 -3.622 6.796 -3.824 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.969 9.176 -4.048 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.333 9.093 -4.760 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.821 8.635 -3.140 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.486 12.110 -2.696 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.174 10.505 -2.965 1.00 0.00 H new ATOM 479 N THR A 32 -1.059 9.163 -1.716 1.00 0.00 N ATOM 480 CA THR A 32 -0.499 9.284 -0.377 1.00 0.00 C ATOM 481 C THR A 32 -0.586 10.733 0.109 1.00 0.00 C ATOM 482 O THR A 32 -0.962 11.636 -0.637 1.00 0.00 O ATOM 483 CB THR A 32 0.964 8.821 -0.400 1.00 0.00 C ATOM 484 OG1 THR A 32 1.695 9.641 -1.285 1.00 0.00 O ATOM 485 CG2 THR A 32 1.095 7.355 -0.823 1.00 0.00 C ATOM 0 H THR A 32 -0.411 9.452 -2.449 1.00 0.00 H new ATOM 0 HA THR A 32 -1.069 8.658 0.310 1.00 0.00 H new ATOM 0 HB THR A 32 1.362 8.906 0.611 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.494 9.981 -0.831 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.147 7.070 -0.826 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.549 6.724 -0.122 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.682 7.227 -1.823 1.00 0.00 H new ATOM 493 N ASP A 33 -0.216 10.959 1.375 1.00 0.00 N ATOM 494 CA ASP A 33 -0.140 12.297 1.937 1.00 0.00 C ATOM 495 C ASP A 33 0.978 13.104 1.281 1.00 0.00 C ATOM 496 O ASP A 33 0.829 14.311 1.122 1.00 0.00 O ATOM 497 CB ASP A 33 0.016 12.227 3.458 1.00 0.00 C ATOM 498 CG ASP A 33 -0.207 13.599 4.091 1.00 0.00 C ATOM 499 OD1 ASP A 33 -1.371 14.056 4.064 1.00 0.00 O ATOM 500 OD2 ASP A 33 0.789 14.169 4.586 1.00 0.00 O ATOM 0 H ASP A 33 0.036 10.218 2.029 1.00 0.00 H new ATOM 0 HA ASP A 33 -1.073 12.820 1.725 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.697 11.512 3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.012 11.863 3.709 1.00 0.00 H new ATOM 505 N SER A 34 2.076 12.449 0.882 1.00 0.00 N ATOM 506 CA SER A 34 3.156 13.079 0.132 1.00 0.00 C ATOM 507 C SER A 34 2.672 13.520 -1.253 1.00 0.00 C ATOM 508 O SER A 34 2.973 14.636 -1.677 1.00 0.00 O ATOM 509 CB SER A 34 4.363 12.137 0.053 1.00 0.00 C ATOM 510 OG SER A 34 4.022 10.908 -0.554 1.00 0.00 O ATOM 0 H SER A 34 2.235 11.460 1.075 1.00 0.00 H new ATOM 0 HA SER A 34 3.476 13.980 0.656 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.162 12.615 -0.514 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.749 11.954 1.056 1.00 0.00 H new ATOM 0 HG SER A 34 4.813 10.331 -0.591 1.00 0.00 H new ATOM 516 N ARG A 35 1.913 12.659 -1.948 1.00 0.00 N ATOM 517 CA ARG A 35 1.289 12.995 -3.225 1.00 0.00 C ATOM 518 C ARG A 35 0.414 14.240 -3.078 1.00 0.00 C ATOM 519 O ARG A 35 0.478 15.125 -3.926 1.00 0.00 O ATOM 520 CB ARG A 35 0.458 11.817 -3.754 1.00 0.00 C ATOM 521 CG ARG A 35 1.321 10.667 -4.293 1.00 0.00 C ATOM 522 CD ARG A 35 1.765 10.895 -5.741 1.00 0.00 C ATOM 523 NE ARG A 35 0.616 10.906 -6.655 1.00 0.00 N ATOM 524 CZ ARG A 35 0.698 11.047 -7.987 1.00 0.00 C ATOM 525 NH1 ARG A 35 1.886 11.182 -8.592 1.00 0.00 N ATOM 526 NH2 ARG A 35 -0.423 11.053 -8.721 1.00 0.00 N ATOM 0 H ARG A 35 1.718 11.708 -1.634 1.00 0.00 H new ATOM 0 HA ARG A 35 2.079 13.205 -3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.179 11.441 -2.954 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.201 12.172 -4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.201 10.550 -3.661 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.759 9.735 -4.231 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.300 11.842 -5.815 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.461 10.111 -6.038 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.313 10.799 -6.248 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.743 11.178 -8.039 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.933 11.288 -9.605 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.331 10.951 -8.267 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.369 11.160 -9.734 1.00 0.00 H new ATOM 540 N CYS A 36 -0.386 14.317 -2.007 1.00 0.00 N ATOM 541 CA CYS A 36 -1.214 15.482 -1.719 1.00 0.00 C ATOM 542 C CYS A 36 -0.368 16.704 -1.347 1.00 0.00 C ATOM 543 O CYS A 36 -0.713 17.821 -1.729 1.00 0.00 O ATOM 544 CB CYS A 36 -2.231 15.162 -0.617 1.00 0.00 C ATOM 545 SG CYS A 36 -3.431 13.862 -1.005 1.00 0.00 S ATOM 0 H CYS A 36 -0.473 13.569 -1.319 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.758 15.732 -2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.686 14.871 0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.777 16.074 -0.377 1.00 0.00 H new ATOM 550 N LYS A 37 0.735 16.505 -0.613 1.00 0.00 N ATOM 551 CA LYS A 37 1.617 17.582 -0.178 1.00 0.00 C ATOM 552 C LYS A 37 2.196 18.334 -1.375 1.00 0.00 C ATOM 553 O LYS A 37 2.332 19.554 -1.325 1.00 0.00 O ATOM 554 CB LYS A 37 2.746 17.032 0.711 1.00 0.00 C ATOM 555 CG LYS A 37 3.271 18.067 1.714 1.00 0.00 C ATOM 556 CD LYS A 37 2.262 18.533 2.781 1.00 0.00 C ATOM 557 CE LYS A 37 1.635 17.400 3.609 1.00 0.00 C ATOM 558 NZ LYS A 37 0.469 16.784 2.950 1.00 0.00 N ATOM 0 H LYS A 37 1.038 15.581 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 37 1.026 18.285 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.383 16.159 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.568 16.695 0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.140 17.647 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.616 18.940 1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.763 19.225 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.464 19.090 2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.388 16.634 3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.332 17.792 4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.125 16.315 3.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.085 17.519 2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.794 16.083 2.254 1.00 0.00 H new ATOM 572 N ALA A 38 2.518 17.605 -2.452 1.00 0.00 N ATOM 573 CA ALA A 38 2.983 18.174 -3.710 1.00 0.00 C ATOM 574 C ALA A 38 1.978 19.167 -4.310 1.00 0.00 C ATOM 575 O ALA A 38 2.380 20.062 -5.051 1.00 0.00 O ATOM 576 CB ALA A 38 3.280 17.042 -4.696 1.00 0.00 C ATOM 0 H ALA A 38 2.459 16.587 -2.467 1.00 0.00 H new ATOM 0 HA ALA A 38 3.894 18.738 -3.509 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.628 17.463 -5.639 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.051 16.392 -4.282 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.373 16.464 -4.870 1.00 0.00 H new ATOM 582 N ARG A 39 0.684 19.019 -3.989 1.00 0.00 N ATOM 583 CA ARG A 39 -0.388 19.892 -4.458 1.00 0.00 C ATOM 584 C ARG A 39 -0.763 20.927 -3.385 1.00 0.00 C ATOM 585 O ARG A 39 -1.688 21.707 -3.600 1.00 0.00 O ATOM 586 CB ARG A 39 -1.639 19.072 -4.837 1.00 0.00 C ATOM 587 CG ARG A 39 -1.387 17.628 -5.287 1.00 0.00 C ATOM 588 CD ARG A 39 -0.501 17.484 -6.529 1.00 0.00 C ATOM 589 NE ARG A 39 0.012 16.111 -6.617 1.00 0.00 N ATOM 590 CZ ARG A 39 0.708 15.601 -7.644 1.00 0.00 C ATOM 591 NH1 ARG A 39 0.982 16.344 -8.726 1.00 0.00 N ATOM 592 NH2 ARG A 39 1.134 14.332 -7.582 1.00 0.00 N ATOM 0 H ARG A 39 0.352 18.270 -3.382 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.022 20.413 -5.342 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.309 19.052 -3.978 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.162 19.595 -5.638 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.926 17.082 -4.464 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.347 17.152 -5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.073 17.727 -7.425 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.328 18.189 -6.479 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.177 15.492 -5.829 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.660 17.311 -8.776 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.512 15.943 -9.499 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.928 13.765 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.664 13.934 -8.357 1.00 0.00 H new ATOM 606 N GLN A 40 -0.064 20.927 -2.238 1.00 0.00 N ATOM 607 CA GLN A 40 -0.355 21.738 -1.062 1.00 0.00 C ATOM 608 C GLN A 40 -1.745 21.387 -0.519 1.00 0.00 C ATOM 609 O GLN A 40 -2.585 22.259 -0.304 1.00 0.00 O ATOM 610 CB GLN A 40 -0.152 23.241 -1.336 1.00 0.00 C ATOM 611 CG GLN A 40 1.319 23.618 -1.581 1.00 0.00 C ATOM 612 CD GLN A 40 1.925 22.989 -2.836 1.00 0.00 C ATOM 613 OE1 GLN A 40 2.889 22.232 -2.749 1.00 0.00 O ATOM 614 NE2 GLN A 40 1.366 23.295 -4.008 1.00 0.00 N ATOM 0 H GLN A 40 0.754 20.332 -2.108 1.00 0.00 H new ATOM 0 HA GLN A 40 0.362 21.501 -0.276 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.744 23.529 -2.205 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.531 23.813 -0.489 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.397 24.703 -1.658 1.00 0.00 H new ATOM 0 HG3 GLN A 40 1.909 23.316 -0.716 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.566 23.927 -4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 40 1.738 22.897 -4.870 1.00 0.00 H new ATOM 623 N LEU A 41 -1.960 20.084 -0.303 1.00 0.00 N ATOM 624 CA LEU A 41 -3.175 19.472 0.216 1.00 0.00 C ATOM 625 C LEU A 41 -2.765 18.381 1.217 1.00 0.00 C ATOM 626 O LEU A 41 -1.578 18.085 1.351 1.00 0.00 O ATOM 627 CB LEU A 41 -3.970 18.868 -0.957 1.00 0.00 C ATOM 628 CG LEU A 41 -4.471 19.880 -2.003 1.00 0.00 C ATOM 629 CD1 LEU A 41 -5.089 19.132 -3.190 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.525 20.843 -1.444 1.00 0.00 C ATOM 0 H LEU A 41 -1.239 19.390 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.805 20.206 0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.342 18.132 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.829 18.332 -0.554 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.604 20.466 -2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.443 19.851 -3.929 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.338 18.485 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.926 18.527 -2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.840 21.532 -2.227 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.386 20.275 -1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.099 21.407 -0.614 1.00 0.00 H new ATOM 642 N GLU A 42 -3.738 17.777 1.912 1.00 0.00 N ATOM 643 CA GLU A 42 -3.531 16.657 2.831 1.00 0.00 C ATOM 644 C GLU A 42 -4.531 15.545 2.526 1.00 0.00 C ATOM 645 O GLU A 42 -5.632 15.806 2.048 1.00 0.00 O ATOM 646 CB GLU A 42 -3.664 17.114 4.289 1.00 0.00 C ATOM 647 CG GLU A 42 -2.353 17.731 4.793 1.00 0.00 C ATOM 648 CD GLU A 42 -2.492 18.334 6.188 1.00 0.00 C ATOM 649 OE1 GLU A 42 -3.297 17.793 6.977 1.00 0.00 O ATOM 650 OE2 GLU A 42 -1.784 19.333 6.443 1.00 0.00 O ATOM 0 H GLU A 42 -4.715 18.063 1.847 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.520 16.274 2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.470 17.843 4.373 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.936 16.265 4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.576 16.966 4.807 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.027 18.504 4.097 1.00 0.00 H new ATOM 657 N LEU A 43 -4.129 14.298 2.795 1.00 0.00 N ATOM 658 CA LEU A 43 -4.896 13.111 2.451 1.00 0.00 C ATOM 659 C LEU A 43 -6.001 12.852 3.476 1.00 0.00 C ATOM 660 O LEU A 43 -5.766 12.936 4.680 1.00 0.00 O ATOM 661 CB LEU A 43 -3.937 11.915 2.382 1.00 0.00 C ATOM 662 CG LEU A 43 -4.564 10.616 1.851 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.777 10.699 0.335 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.622 9.451 2.169 1.00 0.00 C ATOM 0 H LEU A 43 -3.248 14.089 3.265 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.378 13.260 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.092 12.181 1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.539 11.728 3.379 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.532 10.464 2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.222 9.770 -0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.443 11.531 0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.818 10.855 -0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.054 8.522 1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.659 9.621 1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.482 9.380 3.248 1.00 0.00 H new ATOM 676 N ASN A 44 -7.199 12.514 2.985 1.00 0.00 N ATOM 677 CA ASN A 44 -8.305 12.016 3.788 1.00 0.00 C ATOM 678 C ASN A 44 -8.190 10.494 3.829 1.00 0.00 C ATOM 679 O ASN A 44 -8.383 9.846 2.806 1.00 0.00 O ATOM 680 CB ASN A 44 -9.634 12.436 3.147 1.00 0.00 C ATOM 681 CG ASN A 44 -10.831 11.762 3.817 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.813 11.501 5.017 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.876 11.465 3.044 1.00 0.00 N ATOM 0 H ASN A 44 -7.425 12.584 1.993 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.272 12.424 4.798 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.743 13.518 3.214 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.621 12.182 2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.694 11.007 3.446 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -11.858 11.696 2.051 1.00 0.00 H new ATOM 690 N GLU A 45 -7.886 9.917 4.995 1.00 0.00 N ATOM 691 CA GLU A 45 -7.622 8.488 5.148 1.00 0.00 C ATOM 692 C GLU A 45 -8.853 7.607 4.890 1.00 0.00 C ATOM 693 O GLU A 45 -8.710 6.387 4.828 1.00 0.00 O ATOM 694 CB GLU A 45 -7.049 8.213 6.549 1.00 0.00 C ATOM 695 CG GLU A 45 -5.578 8.635 6.692 1.00 0.00 C ATOM 696 CD GLU A 45 -5.347 10.131 6.494 1.00 0.00 C ATOM 697 OE1 GLU A 45 -6.078 10.913 7.140 1.00 0.00 O ATOM 698 OE2 GLU A 45 -4.442 10.464 5.698 1.00 0.00 O ATOM 0 H GLU A 45 -7.816 10.438 5.869 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.892 8.218 4.385 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.647 8.744 7.290 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.139 7.149 6.769 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.222 8.349 7.682 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.979 8.085 5.966 1.00 0.00 H new ATOM 705 N ARG A 46 -10.050 8.191 4.748 1.00 0.00 N ATOM 706 CA ARG A 46 -11.276 7.440 4.514 1.00 0.00 C ATOM 707 C ARG A 46 -11.388 7.053 3.037 1.00 0.00 C ATOM 708 O ARG A 46 -11.520 5.873 2.717 1.00 0.00 O ATOM 709 CB ARG A 46 -12.492 8.250 4.991 1.00 0.00 C ATOM 710 CG ARG A 46 -12.378 8.828 6.416 1.00 0.00 C ATOM 711 CD ARG A 46 -12.306 7.776 7.528 1.00 0.00 C ATOM 712 NE ARG A 46 -11.026 7.056 7.516 1.00 0.00 N ATOM 713 CZ ARG A 46 -10.848 5.778 7.887 1.00 0.00 C ATOM 714 NH1 ARG A 46 -11.827 5.092 8.491 1.00 0.00 N ATOM 715 NH2 ARG A 46 -9.675 5.179 7.644 1.00 0.00 N ATOM 0 H ARG A 46 -10.189 9.201 4.793 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.249 6.516 5.092 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.656 9.072 4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.374 7.612 4.945 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -11.488 9.455 6.469 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.235 9.475 6.601 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -12.442 8.260 8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -13.124 7.065 7.409 1.00 0.00 H new ATOM 0 HE ARG A 46 -10.204 7.570 7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -12.725 5.540 8.676 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -11.675 4.122 8.766 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.926 5.693 7.181 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -9.531 4.208 7.922 1.00 0.00 H new ATOM 729 N THR A 47 -11.335 8.053 2.147 1.00 0.00 N ATOM 730 CA THR A 47 -11.520 7.899 0.705 1.00 0.00 C ATOM 731 C THR A 47 -10.190 7.867 -0.053 1.00 0.00 C ATOM 732 O THR A 47 -10.142 7.380 -1.180 1.00 0.00 O ATOM 733 CB THR A 47 -12.364 9.071 0.181 1.00 0.00 C ATOM 734 OG1 THR A 47 -11.699 10.300 0.401 1.00 0.00 O ATOM 735 CG2 THR A 47 -13.738 9.126 0.852 1.00 0.00 C ATOM 0 H THR A 47 -11.157 9.019 2.423 1.00 0.00 H new ATOM 0 HA THR A 47 -12.021 6.946 0.536 1.00 0.00 H new ATOM 0 HB THR A 47 -12.503 8.909 -0.888 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.250 11.035 0.060 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.304 9.968 0.454 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.278 8.200 0.653 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.613 9.249 1.928 1.00 0.00 H new ATOM 743 N CYS A 48 -9.131 8.415 0.553 1.00 0.00 N ATOM 744 CA CYS A 48 -7.845 8.698 -0.066 1.00 0.00 C ATOM 745 C CYS A 48 -7.999 9.686 -1.215 1.00 0.00 C ATOM 746 O CYS A 48 -7.603 9.420 -2.348 1.00 0.00 O ATOM 747 CB CYS A 48 -7.038 7.434 -0.377 1.00 0.00 C ATOM 748 SG CYS A 48 -6.248 6.776 1.111 1.00 0.00 S ATOM 0 H CYS A 48 -9.156 8.684 1.537 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.216 9.207 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.694 6.678 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.278 7.660 -1.125 1.00 0.00 H new ATOM 753 N ARG A 49 -8.569 10.848 -0.874 1.00 0.00 N ATOM 754 CA ARG A 49 -8.624 12.039 -1.705 1.00 0.00 C ATOM 755 C ARG A 49 -7.818 13.141 -1.025 1.00 0.00 C ATOM 756 O ARG A 49 -7.664 13.136 0.195 1.00 0.00 O ATOM 757 CB ARG A 49 -10.077 12.495 -1.900 1.00 0.00 C ATOM 758 CG ARG A 49 -10.823 11.689 -2.973 1.00 0.00 C ATOM 759 CD ARG A 49 -10.168 11.777 -4.360 1.00 0.00 C ATOM 760 NE ARG A 49 -9.799 13.161 -4.698 1.00 0.00 N ATOM 761 CZ ARG A 49 -8.574 13.627 -5.004 1.00 0.00 C ATOM 762 NH1 ARG A 49 -7.513 12.816 -5.132 1.00 0.00 N ATOM 763 NH2 ARG A 49 -8.406 14.944 -5.179 1.00 0.00 N ATOM 0 H ARG A 49 -9.022 10.981 0.030 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.205 11.819 -2.687 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.609 12.407 -0.953 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.087 13.550 -2.174 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.870 10.644 -2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.850 12.048 -3.040 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.279 11.147 -4.384 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.854 11.389 -5.112 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.557 13.844 -4.701 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.620 11.811 -4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.599 13.205 -5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.200 15.577 -5.080 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.484 15.314 -5.411 1.00 0.00 H new ATOM 777 N CYS A 50 -7.312 14.087 -1.823 1.00 0.00 N ATOM 778 CA CYS A 50 -6.568 15.233 -1.330 1.00 0.00 C ATOM 779 C CYS A 50 -7.549 16.368 -1.041 1.00 0.00 C ATOM 780 O CYS A 50 -8.406 16.676 -1.868 1.00 0.00 O ATOM 781 CB CYS A 50 -5.518 15.666 -2.355 1.00 0.00 C ATOM 782 SG CYS A 50 -4.266 14.434 -2.794 1.00 0.00 S ATOM 0 H CYS A 50 -7.413 14.071 -2.838 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.044 14.968 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.034 15.968 -3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.008 16.549 -1.970 1.00 0.00 H new ATOM 787 N ASP A 51 -7.423 16.969 0.147 1.00 0.00 N ATOM 788 CA ASP A 51 -8.321 17.978 0.692 1.00 0.00 C ATOM 789 C ASP A 51 -7.492 19.070 1.378 1.00 0.00 C ATOM 790 O ASP A 51 -6.268 19.076 1.262 1.00 0.00 O ATOM 791 CB ASP A 51 -9.298 17.296 1.663 1.00 0.00 C ATOM 792 CG ASP A 51 -10.155 16.247 0.955 1.00 0.00 C ATOM 793 OD1 ASP A 51 -11.155 16.661 0.330 1.00 0.00 O ATOM 794 OD2 ASP A 51 -9.797 15.053 1.047 1.00 0.00 O ATOM 0 H ASP A 51 -6.654 16.751 0.780 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.905 18.453 -0.097 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -8.739 16.825 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.944 18.047 2.118 1.00 0.00 H new ATOM 799 N LYS A 52 -8.158 19.997 2.081 1.00 0.00 N ATOM 800 CA LYS A 52 -7.558 21.131 2.782 1.00 0.00 C ATOM 801 C LYS A 52 -6.261 20.726 3.502 1.00 0.00 C ATOM 802 O LYS A 52 -6.276 19.709 4.193 1.00 0.00 O ATOM 803 CB LYS A 52 -8.588 21.658 3.795 1.00 0.00 C ATOM 804 CG LYS A 52 -8.144 22.946 4.502 1.00 0.00 C ATOM 805 CD LYS A 52 -9.054 23.292 5.690 1.00 0.00 C ATOM 806 CE LYS A 52 -10.507 23.550 5.280 1.00 0.00 C ATOM 807 NZ LYS A 52 -11.310 23.980 6.435 1.00 0.00 N ATOM 0 H LYS A 52 -9.173 19.972 2.178 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.295 21.906 2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.531 21.841 3.281 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.777 20.888 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.118 22.832 4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.148 23.771 3.789 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.026 22.475 6.411 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.663 24.176 6.194 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.540 24.315 4.504 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.935 22.643 4.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -12.321 23.920 6.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -11.109 23.362 7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -11.069 24.962 6.679 1.00 0.00 H new ATOM 821 N PRO A 53 -5.153 21.485 3.366 1.00 0.00 N ATOM 822 CA PRO A 53 -3.887 21.202 4.033 1.00 0.00 C ATOM 823 C PRO A 53 -4.009 21.499 5.533 1.00 0.00 C ATOM 824 O PRO A 53 -3.507 22.500 6.040 1.00 0.00 O ATOM 825 CB PRO A 53 -2.847 22.077 3.328 1.00 0.00 C ATOM 826 CG PRO A 53 -3.667 23.287 2.888 1.00 0.00 C ATOM 827 CD PRO A 53 -5.019 22.669 2.531 1.00 0.00 C ATOM 0 HA PRO A 53 -3.594 20.154 3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -2.035 22.360 3.998 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.395 21.564 2.479 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.758 24.025 3.685 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -3.216 23.793 2.034 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -5.831 23.372 2.718 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.061 22.407 1.474 1.00 0.00 H new ATOM 835 N ARG A 54 -4.713 20.604 6.224 1.00 0.00 N ATOM 836 CA ARG A 54 -5.080 20.690 7.625 1.00 0.00 C ATOM 837 C ARG A 54 -5.906 19.448 7.969 1.00 0.00 C ATOM 838 O ARG A 54 -5.718 18.855 9.030 1.00 0.00 O ATOM 839 CB ARG A 54 -5.835 22.006 7.865 1.00 0.00 C ATOM 840 CG ARG A 54 -6.187 22.272 9.337 1.00 0.00 C ATOM 841 CD ARG A 54 -7.569 21.735 9.728 1.00 0.00 C ATOM 842 NE ARG A 54 -7.904 22.095 11.110 1.00 0.00 N ATOM 843 CZ ARG A 54 -9.074 21.818 11.709 1.00 0.00 C ATOM 844 NH1 ARG A 54 -10.050 21.180 11.048 1.00 0.00 N ATOM 845 NH2 ARG A 54 -9.268 22.184 12.983 1.00 0.00 N ATOM 0 H ARG A 54 -5.061 19.750 5.788 1.00 0.00 H new ATOM 0 HA ARG A 54 -4.209 20.706 8.280 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.229 22.832 7.493 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.754 21.996 7.279 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.431 21.813 9.974 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -6.154 23.345 9.525 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -8.323 22.137 9.051 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.586 20.651 9.617 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.198 22.591 11.655 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.909 20.898 10.078 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -10.933 20.976 11.515 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.530 22.670 13.492 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.154 21.977 13.444 1.00 0.00 H new ATOM 859 N ARG A 55 -6.815 19.066 7.058 1.00 0.00 N ATOM 860 CA ARG A 55 -7.688 17.909 7.168 1.00 0.00 C ATOM 861 C ARG A 55 -7.151 16.805 6.256 1.00 0.00 C ATOM 862 O ARG A 55 -6.575 15.841 6.805 1.00 0.00 O ATOM 863 CB ARG A 55 -9.122 18.311 6.790 1.00 0.00 C ATOM 864 CG ARG A 55 -9.646 19.410 7.723 1.00 0.00 C ATOM 865 CD ARG A 55 -11.083 19.804 7.379 1.00 0.00 C ATOM 866 NE ARG A 55 -11.537 20.889 8.255 1.00 0.00 N ATOM 867 CZ ARG A 55 -12.747 21.468 8.240 1.00 0.00 C ATOM 868 NH1 ARG A 55 -13.683 21.079 7.364 1.00 0.00 N ATOM 869 NH2 ARG A 55 -13.012 22.446 9.115 1.00 0.00 N ATOM 870 OXT ARG A 55 -7.321 16.943 5.025 1.00 0.00 O ATOM 0 H ARG A 55 -6.960 19.584 6.191 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.709 17.535 8.192 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.146 18.662 5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.775 17.440 6.845 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.601 19.063 8.755 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.001 20.286 7.652 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.141 20.120 6.337 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.740 18.941 7.487 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.868 21.237 8.942 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.480 20.334 6.698 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.599 21.528 7.363 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.298 22.742 9.781 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.928 22.896 9.115 1.00 0.00 H new TER 883 ARG A 55