USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 58 THR OG1 : rot -170:sc= -0.987 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.545! C(o=-0.54!,f=-12!) USER MOD Single : A 18 THR OG1 : rot 174:sc= -3.04! USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0275 (180deg=-0.438) USER MOD Single : A 26 GLN : amide:sc= -0.382 K(o=-0.38,f=-4.7!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= -0.187 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN : amide:sc= -0.176 K(o=-0.18,f=-1.8!) USER MOD Single : A 67 ASN : amide:sc= -0.408 K(o=-0.41,f=-3.3!) USER MOD Single : A 70 TYR OH : rot 93:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.762 -7.110 2.849 1.00 0.00 N ATOM 2 CA GLY A 1 -11.611 -7.604 2.044 1.00 0.00 C ATOM 3 C GLY A 1 -11.989 -7.605 0.561 1.00 0.00 C ATOM 4 O GLY A 1 -11.438 -6.865 -0.230 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.506 -7.109 3.857 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.004 -6.143 2.552 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.582 -7.732 2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.740 -6.970 2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.337 -8.610 2.361 1.00 0.00 H new ATOM 8 N LYS A 2 -12.924 -8.431 0.177 1.00 0.00 N ATOM 9 CA LYS A 2 -13.334 -8.480 -1.255 1.00 0.00 C ATOM 10 C LYS A 2 -14.624 -7.677 -1.450 1.00 0.00 C ATOM 11 O LYS A 2 -15.256 -7.743 -2.485 1.00 0.00 O ATOM 12 CB LYS A 2 -13.569 -9.934 -1.676 1.00 0.00 C ATOM 13 CG LYS A 2 -14.685 -10.546 -0.826 1.00 0.00 C ATOM 14 CD LYS A 2 -16.030 -10.344 -1.525 1.00 0.00 C ATOM 15 CE LYS A 2 -16.616 -11.705 -1.903 1.00 0.00 C ATOM 16 NZ LYS A 2 -16.643 -11.840 -3.388 1.00 0.00 N ATOM 0 H LYS A 2 -13.422 -9.074 0.793 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.543 -8.049 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.838 -9.978 -2.731 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.651 -10.510 -1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.499 -11.609 -0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.702 -10.081 0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.717 -9.810 -0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.900 -9.731 -2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.018 -12.504 -1.465 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.624 -11.803 -1.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.041 -12.766 -3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.231 -11.085 -3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.675 -11.764 -3.761 1.00 0.00 H new ATOM 30 N GLU A 3 -15.016 -6.916 -0.465 1.00 0.00 N ATOM 31 CA GLU A 3 -16.260 -6.105 -0.597 1.00 0.00 C ATOM 32 C GLU A 3 -15.910 -4.625 -0.518 1.00 0.00 C ATOM 33 O GLU A 3 -15.637 -3.990 -1.513 1.00 0.00 O ATOM 34 CB GLU A 3 -17.227 -6.462 0.535 1.00 0.00 C ATOM 35 CG GLU A 3 -18.402 -5.481 0.531 1.00 0.00 C ATOM 36 CD GLU A 3 -19.714 -6.257 0.410 1.00 0.00 C ATOM 37 OE1 GLU A 3 -19.966 -6.792 -0.657 1.00 0.00 O ATOM 38 OE2 GLU A 3 -20.445 -6.304 1.385 1.00 0.00 O ATOM 0 H GLU A 3 -14.529 -6.821 0.426 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.732 -6.317 -1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.590 -7.482 0.409 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.711 -6.424 1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.400 -4.890 1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.303 -4.782 -0.299 1.00 0.00 H new ATOM 45 N CYS A 4 -15.910 -4.070 0.654 1.00 0.00 N ATOM 46 CA CYS A 4 -15.577 -2.627 0.778 1.00 0.00 C ATOM 47 C CYS A 4 -14.061 -2.457 0.662 1.00 0.00 C ATOM 48 O CYS A 4 -13.303 -2.969 1.461 1.00 0.00 O ATOM 49 CB CYS A 4 -16.056 -2.102 2.133 1.00 0.00 C ATOM 50 SG CYS A 4 -15.891 -0.301 2.175 1.00 0.00 S ATOM 0 H CYS A 4 -16.125 -4.548 1.529 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.071 -2.064 -0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.095 -2.387 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -15.471 -2.550 2.936 1.00 0.00 H new ATOM 55 N ASP A 5 -13.618 -1.754 -0.343 1.00 0.00 N ATOM 56 CA ASP A 5 -12.155 -1.559 -0.537 1.00 0.00 C ATOM 57 C ASP A 5 -11.686 -0.304 0.205 1.00 0.00 C ATOM 58 O ASP A 5 -10.505 -0.101 0.408 1.00 0.00 O ATOM 59 CB ASP A 5 -11.866 -1.408 -2.033 1.00 0.00 C ATOM 60 CG ASP A 5 -10.366 -1.193 -2.246 1.00 0.00 C ATOM 61 OD1 ASP A 5 -9.901 -0.097 -1.979 1.00 0.00 O ATOM 62 OD2 ASP A 5 -9.709 -2.129 -2.672 1.00 0.00 O ATOM 0 H ASP A 5 -14.210 -1.304 -1.041 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.620 -2.422 -0.140 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.196 -2.298 -2.569 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.426 -0.565 -2.439 1.00 0.00 H new ATOM 67 N CYS A 6 -12.594 0.541 0.613 1.00 0.00 N ATOM 68 CA CYS A 6 -12.182 1.777 1.339 1.00 0.00 C ATOM 69 C CYS A 6 -13.239 2.142 2.383 1.00 0.00 C ATOM 70 O CYS A 6 -14.425 2.011 2.153 1.00 0.00 O ATOM 71 CB CYS A 6 -12.027 2.928 0.343 1.00 0.00 C ATOM 72 SG CYS A 6 -13.657 3.445 -0.250 1.00 0.00 S ATOM 0 H CYS A 6 -13.599 0.430 0.476 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.230 1.599 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.519 3.767 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.407 2.614 -0.496 1.00 0.00 H new ATOM 77 N SER A 7 -12.819 2.605 3.528 1.00 0.00 N ATOM 78 CA SER A 7 -13.799 2.984 4.586 1.00 0.00 C ATOM 79 C SER A 7 -14.204 4.448 4.403 1.00 0.00 C ATOM 80 O SER A 7 -15.255 4.872 4.842 1.00 0.00 O ATOM 81 CB SER A 7 -13.157 2.804 5.962 1.00 0.00 C ATOM 82 OG SER A 7 -13.611 1.586 6.537 1.00 0.00 O ATOM 0 H SER A 7 -11.839 2.738 3.777 1.00 0.00 H new ATOM 0 HA SER A 7 -14.681 2.349 4.509 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.071 2.794 5.871 1.00 0.00 H new ATOM 0 HB3 SER A 7 -13.414 3.643 6.609 1.00 0.00 H new ATOM 0 HG SER A 7 -13.200 1.467 7.419 1.00 0.00 H new ATOM 88 N SER A 8 -13.378 5.224 3.759 1.00 0.00 N ATOM 89 CA SER A 8 -13.714 6.659 3.548 1.00 0.00 C ATOM 90 C SER A 8 -14.823 6.774 2.493 1.00 0.00 C ATOM 91 O SER A 8 -14.617 6.421 1.349 1.00 0.00 O ATOM 92 CB SER A 8 -12.471 7.401 3.056 1.00 0.00 C ATOM 93 OG SER A 8 -12.786 8.773 2.872 1.00 0.00 O ATOM 0 H SER A 8 -12.484 4.926 3.369 1.00 0.00 H new ATOM 0 HA SER A 8 -14.056 7.096 4.486 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.661 7.296 3.778 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.122 6.967 2.119 1.00 0.00 H new ATOM 0 HG SER A 8 -11.991 9.252 2.558 1.00 0.00 H new ATOM 99 N PRO A 9 -15.966 7.265 2.905 1.00 0.00 N ATOM 100 CA PRO A 9 -17.121 7.435 2.005 1.00 0.00 C ATOM 101 C PRO A 9 -16.931 8.675 1.127 1.00 0.00 C ATOM 102 O PRO A 9 -17.454 8.761 0.034 1.00 0.00 O ATOM 103 CB PRO A 9 -18.301 7.617 2.963 1.00 0.00 C ATOM 104 CG PRO A 9 -17.702 8.102 4.305 1.00 0.00 C ATOM 105 CD PRO A 9 -16.216 7.698 4.295 1.00 0.00 C ATOM 0 HA PRO A 9 -17.262 6.597 1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.012 8.343 2.570 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.842 6.680 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -17.809 9.182 4.410 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -18.222 7.647 5.148 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.574 8.534 4.573 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.017 6.894 5.004 1.00 0.00 H new ATOM 113 N GLU A 10 -16.181 9.635 1.595 1.00 0.00 N ATOM 114 CA GLU A 10 -15.952 10.865 0.786 1.00 0.00 C ATOM 115 C GLU A 10 -14.756 10.641 -0.140 1.00 0.00 C ATOM 116 O GLU A 10 -14.242 11.561 -0.744 1.00 0.00 O ATOM 117 CB GLU A 10 -15.665 12.044 1.718 1.00 0.00 C ATOM 118 CG GLU A 10 -16.930 12.892 1.870 1.00 0.00 C ATOM 119 CD GLU A 10 -17.960 12.125 2.702 1.00 0.00 C ATOM 120 OE1 GLU A 10 -17.662 11.010 3.098 1.00 0.00 O ATOM 121 OE2 GLU A 10 -19.029 12.665 2.930 1.00 0.00 O ATOM 0 H GLU A 10 -15.717 9.620 2.503 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.839 11.084 0.192 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.338 11.680 2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.854 12.651 1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.690 13.840 2.352 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.342 13.129 0.889 1.00 0.00 H new ATOM 128 N ASN A 11 -14.309 9.420 -0.253 1.00 0.00 N ATOM 129 CA ASN A 11 -13.148 9.125 -1.136 1.00 0.00 C ATOM 130 C ASN A 11 -13.642 8.958 -2.580 1.00 0.00 C ATOM 131 O ASN A 11 -14.451 8.094 -2.853 1.00 0.00 O ATOM 132 CB ASN A 11 -12.493 7.822 -0.670 1.00 0.00 C ATOM 133 CG ASN A 11 -11.130 7.660 -1.342 1.00 0.00 C ATOM 134 OD1 ASN A 11 -10.749 8.459 -2.175 1.00 0.00 O ATOM 135 ND2 ASN A 11 -10.371 6.650 -1.012 1.00 0.00 N ATOM 0 H ASN A 11 -14.700 8.612 0.231 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.426 9.940 -1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.376 7.830 0.414 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.133 6.974 -0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.459 6.532 -1.453 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.690 5.979 -0.313 1.00 0.00 H new ATOM 142 N PRO A 12 -13.146 9.788 -3.465 1.00 0.00 N ATOM 143 CA PRO A 12 -13.532 9.744 -4.885 1.00 0.00 C ATOM 144 C PRO A 12 -12.827 8.584 -5.596 1.00 0.00 C ATOM 145 O PRO A 12 -13.007 8.366 -6.777 1.00 0.00 O ATOM 146 CB PRO A 12 -13.058 11.094 -5.431 1.00 0.00 C ATOM 147 CG PRO A 12 -11.953 11.589 -4.469 1.00 0.00 C ATOM 148 CD PRO A 12 -12.161 10.841 -3.138 1.00 0.00 C ATOM 0 HA PRO A 12 -14.600 9.584 -5.034 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.672 10.989 -6.445 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.882 11.806 -5.476 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.963 11.385 -4.878 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.021 12.667 -4.322 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.228 10.414 -2.771 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.534 11.508 -2.360 1.00 0.00 H new ATOM 156 N CYS A 13 -12.029 7.836 -4.884 1.00 0.00 N ATOM 157 CA CYS A 13 -11.319 6.691 -5.520 1.00 0.00 C ATOM 158 C CYS A 13 -12.196 5.438 -5.438 1.00 0.00 C ATOM 159 O CYS A 13 -11.960 4.458 -6.117 1.00 0.00 O ATOM 160 CB CYS A 13 -10.000 6.434 -4.784 1.00 0.00 C ATOM 161 SG CYS A 13 -8.830 7.772 -5.134 1.00 0.00 S ATOM 0 H CYS A 13 -11.838 7.968 -3.891 1.00 0.00 H new ATOM 0 HA CYS A 13 -11.114 6.927 -6.564 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.179 6.367 -3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.578 5.479 -5.097 1.00 0.00 H new ATOM 166 N CYS A 14 -13.203 5.453 -4.605 1.00 0.00 N ATOM 167 CA CYS A 14 -14.072 4.250 -4.483 1.00 0.00 C ATOM 168 C CYS A 14 -15.536 4.651 -4.313 1.00 0.00 C ATOM 169 O CYS A 14 -15.857 5.695 -3.781 1.00 0.00 O ATOM 170 CB CYS A 14 -13.630 3.430 -3.271 1.00 0.00 C ATOM 171 SG CYS A 14 -13.257 4.545 -1.895 1.00 0.00 S ATOM 0 H CYS A 14 -13.459 6.240 -4.009 1.00 0.00 H new ATOM 0 HA CYS A 14 -13.977 3.659 -5.394 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.416 2.731 -2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -12.751 2.836 -3.521 1.00 0.00 H new ATOM 176 N ASP A 15 -16.420 3.802 -4.757 1.00 0.00 N ATOM 177 CA ASP A 15 -17.873 4.076 -4.634 1.00 0.00 C ATOM 178 C ASP A 15 -18.315 3.819 -3.191 1.00 0.00 C ATOM 179 O ASP A 15 -18.256 2.703 -2.704 1.00 0.00 O ATOM 180 CB ASP A 15 -18.628 3.130 -5.569 1.00 0.00 C ATOM 181 CG ASP A 15 -19.934 3.785 -6.022 1.00 0.00 C ATOM 182 OD1 ASP A 15 -20.477 4.567 -5.259 1.00 0.00 O ATOM 183 OD2 ASP A 15 -20.371 3.491 -7.123 1.00 0.00 O ATOM 0 H ASP A 15 -16.190 2.916 -5.207 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.083 5.112 -4.899 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.011 2.890 -6.435 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.839 2.191 -5.058 1.00 0.00 H new ATOM 188 N ALA A 16 -18.758 4.841 -2.507 1.00 0.00 N ATOM 189 CA ALA A 16 -19.204 4.665 -1.096 1.00 0.00 C ATOM 190 C ALA A 16 -20.451 3.779 -1.059 1.00 0.00 C ATOM 191 O ALA A 16 -20.579 2.909 -0.221 1.00 0.00 O ATOM 192 CB ALA A 16 -19.534 6.032 -0.492 1.00 0.00 C ATOM 0 H ALA A 16 -18.830 5.793 -2.867 1.00 0.00 H new ATOM 0 HA ALA A 16 -18.407 4.194 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.860 5.905 0.540 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.647 6.664 -0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -20.330 6.502 -1.069 1.00 0.00 H new ATOM 198 N ALA A 17 -21.372 3.991 -1.961 1.00 0.00 N ATOM 199 CA ALA A 17 -22.605 3.155 -1.970 1.00 0.00 C ATOM 200 C ALA A 17 -22.208 1.680 -1.921 1.00 0.00 C ATOM 201 O ALA A 17 -22.567 0.958 -1.013 1.00 0.00 O ATOM 202 CB ALA A 17 -23.399 3.425 -3.250 1.00 0.00 C ATOM 0 H ALA A 17 -21.323 4.704 -2.689 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.221 3.401 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.301 2.813 -3.255 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -23.676 4.478 -3.291 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.787 3.177 -4.117 1.00 0.00 H new ATOM 208 N THR A 18 -21.461 1.233 -2.890 1.00 0.00 N ATOM 209 CA THR A 18 -21.029 -0.189 -2.902 1.00 0.00 C ATOM 210 C THR A 18 -19.862 -0.361 -1.925 1.00 0.00 C ATOM 211 O THR A 18 -19.578 -1.448 -1.464 1.00 0.00 O ATOM 212 CB THR A 18 -20.588 -0.571 -4.319 1.00 0.00 C ATOM 213 OG1 THR A 18 -19.422 0.164 -4.672 1.00 0.00 O ATOM 214 CG2 THR A 18 -21.711 -0.250 -5.306 1.00 0.00 C ATOM 0 H THR A 18 -21.131 1.793 -3.676 1.00 0.00 H new ATOM 0 HA THR A 18 -21.853 -0.835 -2.599 1.00 0.00 H new ATOM 0 HB THR A 18 -20.366 -1.638 -4.353 1.00 0.00 H new ATOM 0 HG1 THR A 18 -19.086 -0.151 -5.537 1.00 0.00 H new ATOM 0 HG21 THR A 18 -21.398 -0.521 -6.314 1.00 0.00 H new ATOM 0 HG22 THR A 18 -22.603 -0.816 -5.038 1.00 0.00 H new ATOM 0 HG23 THR A 18 -21.933 0.816 -5.270 1.00 0.00 H new ATOM 222 N CYS A 19 -19.195 0.716 -1.597 1.00 0.00 N ATOM 223 CA CYS A 19 -18.056 0.639 -0.637 1.00 0.00 C ATOM 224 C CYS A 19 -16.801 0.109 -1.339 1.00 0.00 C ATOM 225 O CYS A 19 -15.800 -0.161 -0.707 1.00 0.00 O ATOM 226 CB CYS A 19 -18.423 -0.298 0.516 1.00 0.00 C ATOM 227 SG CYS A 19 -17.792 0.378 2.072 1.00 0.00 S ATOM 0 H CYS A 19 -19.393 1.650 -1.956 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.853 1.639 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -19.505 -0.416 0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -18.003 -1.288 0.341 1.00 0.00 H new ATOM 232 N LYS A 20 -16.834 -0.036 -2.634 1.00 0.00 N ATOM 233 CA LYS A 20 -15.625 -0.549 -3.345 1.00 0.00 C ATOM 234 C LYS A 20 -15.116 0.507 -4.326 1.00 0.00 C ATOM 235 O LYS A 20 -15.571 1.628 -4.329 1.00 0.00 O ATOM 236 CB LYS A 20 -15.966 -1.826 -4.118 1.00 0.00 C ATOM 237 CG LYS A 20 -16.926 -2.699 -3.306 1.00 0.00 C ATOM 238 CD LYS A 20 -18.326 -2.618 -3.912 1.00 0.00 C ATOM 239 CE LYS A 20 -18.498 -3.727 -4.951 1.00 0.00 C ATOM 240 NZ LYS A 20 -18.132 -3.207 -6.298 1.00 0.00 N ATOM 0 H LYS A 20 -17.636 0.175 -3.228 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.855 -0.770 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.419 -1.569 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.054 -2.382 -4.336 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -16.579 -3.732 -3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.948 -2.366 -2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -19.079 -2.718 -3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -18.477 -1.644 -4.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.869 -4.580 -4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -19.529 -4.081 -4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -18.512 -3.841 -7.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.532 -2.255 -6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.096 -3.161 -6.383 1.00 0.00 H new ATOM 254 N LEU A 21 -14.174 0.156 -5.161 1.00 0.00 N ATOM 255 CA LEU A 21 -13.639 1.143 -6.142 1.00 0.00 C ATOM 256 C LEU A 21 -14.770 1.608 -7.065 1.00 0.00 C ATOM 257 O LEU A 21 -15.680 0.861 -7.366 1.00 0.00 O ATOM 258 CB LEU A 21 -12.538 0.486 -6.975 1.00 0.00 C ATOM 259 CG LEU A 21 -11.228 0.493 -6.184 1.00 0.00 C ATOM 260 CD1 LEU A 21 -10.829 -0.943 -5.845 1.00 0.00 C ATOM 261 CD2 LEU A 21 -10.126 1.142 -7.027 1.00 0.00 C ATOM 0 H LEU A 21 -13.752 -0.772 -5.206 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.229 2.001 -5.609 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -12.818 -0.537 -7.226 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.410 1.021 -7.916 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.364 1.060 -5.263 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.896 -0.938 -5.282 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.612 -1.406 -5.245 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.694 -1.510 -6.766 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.193 1.147 -6.464 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.991 0.575 -7.948 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.409 2.166 -7.270 1.00 0.00 H new ATOM 273 N ARG A 22 -14.726 2.834 -7.518 1.00 0.00 N ATOM 274 CA ARG A 22 -15.811 3.325 -8.416 1.00 0.00 C ATOM 275 C ARG A 22 -15.298 3.408 -9.871 1.00 0.00 C ATOM 276 O ARG A 22 -15.737 2.641 -10.704 1.00 0.00 O ATOM 277 CB ARG A 22 -16.325 4.686 -7.912 1.00 0.00 C ATOM 278 CG ARG A 22 -16.879 5.516 -9.078 1.00 0.00 C ATOM 279 CD ARG A 22 -17.326 6.887 -8.564 1.00 0.00 C ATOM 280 NE ARG A 22 -17.261 7.877 -9.677 1.00 0.00 N ATOM 281 CZ ARG A 22 -18.049 8.918 -9.674 1.00 0.00 C ATOM 282 NH1 ARG A 22 -18.582 9.331 -8.556 1.00 0.00 N ATOM 283 NH2 ARG A 22 -18.303 9.546 -10.789 1.00 0.00 N ATOM 0 H ARG A 22 -13.992 3.511 -7.307 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.646 2.625 -8.402 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.103 4.533 -7.164 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -15.516 5.229 -7.423 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.116 5.636 -9.847 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -17.719 4.998 -9.540 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -18.342 6.828 -8.174 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.686 7.206 -7.741 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.600 7.741 -10.442 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.383 8.840 -7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -19.198 10.144 -8.554 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.886 9.224 -11.662 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.919 10.359 -10.787 1.00 0.00 H new ATOM 297 N PRO A 23 -14.385 4.317 -10.147 1.00 0.00 N ATOM 298 CA PRO A 23 -13.826 4.465 -11.506 1.00 0.00 C ATOM 299 C PRO A 23 -12.825 3.343 -11.795 1.00 0.00 C ATOM 300 O PRO A 23 -12.644 2.441 -11.000 1.00 0.00 O ATOM 301 CB PRO A 23 -13.117 5.820 -11.463 1.00 0.00 C ATOM 302 CG PRO A 23 -12.815 6.100 -9.975 1.00 0.00 C ATOM 303 CD PRO A 23 -13.825 5.270 -9.161 1.00 0.00 C ATOM 0 HA PRO A 23 -14.585 4.411 -12.286 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.198 5.798 -12.049 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -13.747 6.603 -11.887 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.792 5.818 -9.727 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.916 7.162 -9.752 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -13.340 4.750 -8.335 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -14.603 5.900 -8.729 1.00 0.00 H new ATOM 311 N GLY A 24 -12.166 3.392 -12.921 1.00 0.00 N ATOM 312 CA GLY A 24 -11.173 2.331 -13.249 1.00 0.00 C ATOM 313 C GLY A 24 -9.946 2.507 -12.352 1.00 0.00 C ATOM 314 O GLY A 24 -8.874 2.853 -12.809 1.00 0.00 O ATOM 0 H GLY A 24 -12.273 4.120 -13.627 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.612 1.345 -13.099 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.885 2.395 -14.298 1.00 0.00 H new ATOM 318 N ALA A 25 -10.098 2.281 -11.076 1.00 0.00 N ATOM 319 CA ALA A 25 -8.946 2.446 -10.146 1.00 0.00 C ATOM 320 C ALA A 25 -8.533 1.087 -9.582 1.00 0.00 C ATOM 321 O ALA A 25 -9.305 0.149 -9.563 1.00 0.00 O ATOM 322 CB ALA A 25 -9.357 3.369 -8.997 1.00 0.00 C ATOM 0 H ALA A 25 -10.971 1.989 -10.637 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.104 2.879 -10.687 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.518 3.494 -8.313 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.647 4.341 -9.397 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.200 2.931 -8.462 1.00 0.00 H new ATOM 328 N GLN A 26 -7.319 0.977 -9.115 1.00 0.00 N ATOM 329 CA GLN A 26 -6.851 -0.317 -8.544 1.00 0.00 C ATOM 330 C GLN A 26 -7.126 -0.330 -7.041 1.00 0.00 C ATOM 331 O GLN A 26 -7.502 -1.337 -6.474 1.00 0.00 O ATOM 332 CB GLN A 26 -5.347 -0.463 -8.783 1.00 0.00 C ATOM 333 CG GLN A 26 -5.093 -1.629 -9.736 1.00 0.00 C ATOM 334 CD GLN A 26 -4.175 -1.171 -10.870 1.00 0.00 C ATOM 335 OE1 GLN A 26 -3.466 -0.192 -10.735 1.00 0.00 O ATOM 336 NE2 GLN A 26 -4.157 -1.839 -11.990 1.00 0.00 N ATOM 0 H GLN A 26 -6.630 1.729 -9.105 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.378 -1.142 -9.023 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.944 0.458 -9.203 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.833 -0.634 -7.837 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.637 -2.460 -9.198 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.037 -1.993 -10.142 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.751 -2.660 -12.104 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.549 -1.540 -12.752 1.00 0.00 H new ATOM 345 N CYS A 27 -6.935 0.784 -6.393 1.00 0.00 N ATOM 346 CA CYS A 27 -7.177 0.852 -4.928 1.00 0.00 C ATOM 347 C CYS A 27 -7.913 2.158 -4.609 1.00 0.00 C ATOM 348 O CYS A 27 -7.858 3.112 -5.360 1.00 0.00 O ATOM 349 CB CYS A 27 -5.815 0.767 -4.196 1.00 0.00 C ATOM 350 SG CYS A 27 -5.637 2.057 -2.923 1.00 0.00 S ATOM 0 H CYS A 27 -6.620 1.655 -6.819 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.798 0.022 -4.591 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.714 -0.215 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.008 0.862 -4.922 1.00 0.00 H new ATOM 355 N GLY A 28 -8.588 2.212 -3.495 1.00 0.00 N ATOM 356 CA GLY A 28 -9.310 3.457 -3.121 1.00 0.00 C ATOM 357 C GLY A 28 -8.439 4.252 -2.164 1.00 0.00 C ATOM 358 O GLY A 28 -8.367 5.463 -2.224 1.00 0.00 O ATOM 0 H GLY A 28 -8.670 1.446 -2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -9.532 4.047 -4.010 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.264 3.215 -2.653 1.00 0.00 H new ATOM 362 N GLU A 29 -7.774 3.573 -1.284 1.00 0.00 N ATOM 363 CA GLU A 29 -6.900 4.274 -0.318 1.00 0.00 C ATOM 364 C GLU A 29 -5.710 3.375 0.026 1.00 0.00 C ATOM 365 O GLU A 29 -5.824 2.165 0.054 1.00 0.00 O ATOM 366 CB GLU A 29 -7.713 4.580 0.932 1.00 0.00 C ATOM 367 CG GLU A 29 -8.132 3.270 1.600 1.00 0.00 C ATOM 368 CD GLU A 29 -7.543 3.203 3.011 1.00 0.00 C ATOM 369 OE1 GLU A 29 -6.466 3.742 3.209 1.00 0.00 O ATOM 370 OE2 GLU A 29 -8.180 2.614 3.870 1.00 0.00 O ATOM 0 H GLU A 29 -7.798 2.557 -1.191 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.524 5.205 -0.743 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.124 5.181 1.624 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.594 5.166 0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.219 3.204 1.645 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.786 2.422 1.010 1.00 0.00 H new ATOM 377 N GLY A 30 -4.566 3.949 0.281 1.00 0.00 N ATOM 378 CA GLY A 30 -3.376 3.117 0.616 1.00 0.00 C ATOM 379 C GLY A 30 -2.105 3.943 0.411 1.00 0.00 C ATOM 380 O GLY A 30 -2.063 4.849 -0.396 1.00 0.00 O ATOM 0 H GLY A 30 -4.404 4.956 0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.437 2.774 1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.351 2.228 -0.014 1.00 0.00 H new ATOM 384 N LEU A 31 -1.065 3.637 1.140 1.00 0.00 N ATOM 385 CA LEU A 31 0.203 4.405 0.991 1.00 0.00 C ATOM 386 C LEU A 31 0.689 4.314 -0.455 1.00 0.00 C ATOM 387 O LEU A 31 1.110 5.290 -1.042 1.00 0.00 O ATOM 388 CB LEU A 31 1.268 3.817 1.919 1.00 0.00 C ATOM 389 CG LEU A 31 1.017 4.293 3.349 1.00 0.00 C ATOM 390 CD1 LEU A 31 0.193 3.245 4.100 1.00 0.00 C ATOM 391 CD2 LEU A 31 2.356 4.494 4.061 1.00 0.00 C ATOM 0 H LEU A 31 -1.040 2.888 1.832 1.00 0.00 H new ATOM 0 HA LEU A 31 0.026 5.448 1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.241 2.728 1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.261 4.124 1.591 1.00 0.00 H new ATOM 0 HG LEU A 31 0.471 5.236 3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.014 3.585 5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.761 3.101 3.593 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.738 2.301 4.123 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.178 4.834 5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.902 3.551 4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.943 5.241 3.527 1.00 0.00 H new ATOM 403 N CYS A 32 0.638 3.147 -1.034 1.00 0.00 N ATOM 404 CA CYS A 32 1.103 2.993 -2.442 1.00 0.00 C ATOM 405 C CYS A 32 -0.083 3.174 -3.388 1.00 0.00 C ATOM 406 O CYS A 32 -0.204 2.486 -4.383 1.00 0.00 O ATOM 407 CB CYS A 32 1.701 1.596 -2.645 1.00 0.00 C ATOM 408 SG CYS A 32 2.431 1.002 -1.099 1.00 0.00 S ATOM 0 H CYS A 32 0.295 2.293 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 32 1.864 3.745 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.927 0.906 -2.980 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.460 1.627 -3.427 1.00 0.00 H new ATOM 413 N CYS A 33 -0.962 4.091 -3.090 1.00 0.00 N ATOM 414 CA CYS A 33 -2.136 4.303 -3.979 1.00 0.00 C ATOM 415 C CYS A 33 -2.089 5.715 -4.569 1.00 0.00 C ATOM 416 O CYS A 33 -2.383 6.688 -3.902 1.00 0.00 O ATOM 417 CB CYS A 33 -3.426 4.119 -3.177 1.00 0.00 C ATOM 418 SG CYS A 33 -3.645 2.364 -2.792 1.00 0.00 S ATOM 0 H CYS A 33 -0.918 4.700 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.110 3.576 -4.791 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.382 4.702 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.278 4.487 -3.748 1.00 0.00 H new ATOM 423 N GLU A 34 -1.726 5.831 -5.817 1.00 0.00 N ATOM 424 CA GLU A 34 -1.662 7.175 -6.459 1.00 0.00 C ATOM 425 C GLU A 34 -2.797 7.293 -7.477 1.00 0.00 C ATOM 426 O GLU A 34 -2.961 6.449 -8.335 1.00 0.00 O ATOM 427 CB GLU A 34 -0.320 7.340 -7.174 1.00 0.00 C ATOM 428 CG GLU A 34 0.702 7.953 -6.216 1.00 0.00 C ATOM 429 CD GLU A 34 2.004 8.233 -6.968 1.00 0.00 C ATOM 430 OE1 GLU A 34 2.105 9.292 -7.565 1.00 0.00 O ATOM 431 OE2 GLU A 34 2.878 7.383 -6.935 1.00 0.00 O ATOM 0 H GLU A 34 -1.470 5.050 -6.422 1.00 0.00 H new ATOM 0 HA GLU A 34 -1.762 7.950 -5.699 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.035 6.373 -7.530 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -0.440 7.977 -8.050 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.309 8.877 -5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.889 7.274 -5.384 1.00 0.00 H new ATOM 438 N GLN A 35 -3.587 8.327 -7.388 1.00 0.00 N ATOM 439 CA GLN A 35 -4.711 8.483 -8.350 1.00 0.00 C ATOM 440 C GLN A 35 -5.657 7.291 -8.209 1.00 0.00 C ATOM 441 O GLN A 35 -6.286 6.866 -9.158 1.00 0.00 O ATOM 442 CB GLN A 35 -4.163 8.532 -9.778 1.00 0.00 C ATOM 443 CG GLN A 35 -3.158 9.680 -9.900 1.00 0.00 C ATOM 444 CD GLN A 35 -3.506 10.534 -11.122 1.00 0.00 C ATOM 445 OE1 GLN A 35 -3.471 10.057 -12.239 1.00 0.00 O ATOM 446 NE2 GLN A 35 -3.843 11.783 -10.954 1.00 0.00 N ATOM 0 H GLN A 35 -3.502 9.068 -6.692 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.248 9.408 -8.139 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -3.682 7.586 -10.027 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -4.979 8.672 -10.487 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -3.177 10.292 -8.998 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.147 9.284 -9.995 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -3.872 12.182 -10.016 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.078 12.361 -11.761 1.00 0.00 H new ATOM 455 N CYS A 36 -5.755 6.743 -7.028 1.00 0.00 N ATOM 456 CA CYS A 36 -6.650 5.571 -6.818 1.00 0.00 C ATOM 457 C CYS A 36 -6.063 4.352 -7.537 1.00 0.00 C ATOM 458 O CYS A 36 -6.752 3.392 -7.815 1.00 0.00 O ATOM 459 CB CYS A 36 -8.044 5.874 -7.378 1.00 0.00 C ATOM 460 SG CYS A 36 -8.452 7.620 -7.115 1.00 0.00 S ATOM 0 H CYS A 36 -5.252 7.058 -6.198 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.731 5.364 -5.751 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -8.076 5.641 -8.442 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -8.786 5.241 -6.891 1.00 0.00 H new ATOM 465 N LYS A 37 -4.791 4.383 -7.838 1.00 0.00 N ATOM 466 CA LYS A 37 -4.159 3.226 -8.537 1.00 0.00 C ATOM 467 C LYS A 37 -2.933 2.762 -7.747 1.00 0.00 C ATOM 468 O LYS A 37 -2.528 3.391 -6.793 1.00 0.00 O ATOM 469 CB LYS A 37 -3.730 3.650 -9.943 1.00 0.00 C ATOM 470 CG LYS A 37 -4.609 2.947 -10.979 1.00 0.00 C ATOM 471 CD LYS A 37 -4.949 3.922 -12.107 1.00 0.00 C ATOM 472 CE LYS A 37 -4.220 3.499 -13.383 1.00 0.00 C ATOM 473 NZ LYS A 37 -4.031 4.684 -14.266 1.00 0.00 N ATOM 0 H LYS A 37 -4.163 5.159 -7.630 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.877 2.409 -8.609 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.817 4.731 -10.051 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.683 3.396 -10.107 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.090 2.077 -11.381 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.524 2.585 -10.509 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.025 3.936 -12.278 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.657 4.934 -11.827 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.254 3.061 -13.134 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.793 2.732 -13.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.535 4.395 -15.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.959 5.083 -14.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.467 5.402 -13.768 1.00 0.00 H new ATOM 487 N PHE A 38 -2.338 1.665 -8.133 1.00 0.00 N ATOM 488 CA PHE A 38 -1.141 1.167 -7.395 1.00 0.00 C ATOM 489 C PHE A 38 0.093 1.969 -7.807 1.00 0.00 C ATOM 490 O PHE A 38 0.462 2.003 -8.965 1.00 0.00 O ATOM 491 CB PHE A 38 -0.894 -0.306 -7.734 1.00 0.00 C ATOM 492 CG PHE A 38 -1.725 -1.202 -6.843 1.00 0.00 C ATOM 493 CD1 PHE A 38 -2.776 -0.672 -6.083 1.00 0.00 C ATOM 494 CD2 PHE A 38 -1.439 -2.571 -6.781 1.00 0.00 C ATOM 495 CE1 PHE A 38 -3.537 -1.512 -5.263 1.00 0.00 C ATOM 496 CE2 PHE A 38 -2.201 -3.410 -5.961 1.00 0.00 C ATOM 497 CZ PHE A 38 -3.250 -2.880 -5.201 1.00 0.00 C ATOM 0 H PHE A 38 -2.628 1.093 -8.926 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.321 1.279 -6.326 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.143 -0.491 -8.779 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.163 -0.541 -7.611 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.998 0.384 -6.130 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.629 -2.980 -7.367 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.347 -1.104 -4.677 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.980 -4.466 -5.914 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.838 -3.527 -4.567 1.00 0.00 H new ATOM 507 N SER A 39 0.750 2.595 -6.871 1.00 0.00 N ATOM 508 CA SER A 39 1.972 3.366 -7.224 1.00 0.00 C ATOM 509 C SER A 39 3.019 2.379 -7.753 1.00 0.00 C ATOM 510 O SER A 39 2.736 1.584 -8.627 1.00 0.00 O ATOM 511 CB SER A 39 2.498 4.089 -5.980 1.00 0.00 C ATOM 512 OG SER A 39 1.433 4.802 -5.361 1.00 0.00 O ATOM 0 H SER A 39 0.495 2.606 -5.883 1.00 0.00 H new ATOM 0 HA SER A 39 1.750 4.113 -7.986 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.923 3.369 -5.280 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.298 4.776 -6.256 1.00 0.00 H new ATOM 0 HG SER A 39 1.768 5.264 -4.564 1.00 0.00 H new ATOM 518 N ARG A 40 4.220 2.403 -7.238 1.00 0.00 N ATOM 519 CA ARG A 40 5.248 1.445 -7.730 1.00 0.00 C ATOM 520 C ARG A 40 6.094 0.955 -6.552 1.00 0.00 C ATOM 521 O ARG A 40 6.174 1.599 -5.525 1.00 0.00 O ATOM 522 CB ARG A 40 6.148 2.139 -8.753 1.00 0.00 C ATOM 523 CG ARG A 40 5.538 1.997 -10.149 1.00 0.00 C ATOM 524 CD ARG A 40 6.167 0.799 -10.863 1.00 0.00 C ATOM 525 NE ARG A 40 5.393 0.495 -12.100 1.00 0.00 N ATOM 526 CZ ARG A 40 5.593 1.195 -13.183 1.00 0.00 C ATOM 527 NH1 ARG A 40 5.051 2.376 -13.305 1.00 0.00 N ATOM 528 NH2 ARG A 40 6.334 0.715 -14.143 1.00 0.00 N ATOM 0 H ARG A 40 4.530 3.040 -6.504 1.00 0.00 H new ATOM 0 HA ARG A 40 4.755 0.595 -8.201 1.00 0.00 H new ATOM 0 HB2 ARG A 40 6.260 3.193 -8.499 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.145 1.699 -8.734 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.459 1.863 -10.074 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.707 2.907 -10.725 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.205 1.016 -11.115 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.174 -0.069 -10.203 1.00 0.00 H new ATOM 0 HE ARG A 40 4.707 -0.260 -12.100 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.472 2.751 -12.554 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.207 2.924 -14.151 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.758 -0.208 -14.047 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.490 1.263 -14.989 1.00 0.00 H new ATOM 542 N ALA A 41 6.736 -0.173 -6.694 1.00 0.00 N ATOM 543 CA ALA A 41 7.583 -0.686 -5.580 1.00 0.00 C ATOM 544 C ALA A 41 8.810 0.208 -5.454 1.00 0.00 C ATOM 545 O ALA A 41 9.047 1.064 -6.283 1.00 0.00 O ATOM 546 CB ALA A 41 8.019 -2.121 -5.882 1.00 0.00 C ATOM 0 H ALA A 41 6.711 -0.759 -7.529 1.00 0.00 H new ATOM 0 HA ALA A 41 7.018 -0.678 -4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.638 -2.493 -5.065 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.138 -2.754 -5.987 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.592 -2.140 -6.809 1.00 0.00 H new ATOM 552 N GLY A 42 9.584 0.047 -4.419 1.00 0.00 N ATOM 553 CA GLY A 42 10.766 0.928 -4.266 1.00 0.00 C ATOM 554 C GLY A 42 10.254 2.328 -3.932 1.00 0.00 C ATOM 555 O GLY A 42 10.890 3.321 -4.219 1.00 0.00 O ATOM 0 H GLY A 42 9.450 -0.647 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.419 0.560 -3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.354 0.943 -5.184 1.00 0.00 H new ATOM 559 N LYS A 43 9.088 2.411 -3.337 1.00 0.00 N ATOM 560 CA LYS A 43 8.522 3.751 -3.004 1.00 0.00 C ATOM 561 C LYS A 43 8.600 3.972 -1.489 1.00 0.00 C ATOM 562 O LYS A 43 8.025 3.242 -0.709 1.00 0.00 O ATOM 563 CB LYS A 43 7.068 3.828 -3.524 1.00 0.00 C ATOM 564 CG LYS A 43 6.121 4.454 -2.486 1.00 0.00 C ATOM 565 CD LYS A 43 6.622 5.849 -2.112 1.00 0.00 C ATOM 566 CE LYS A 43 5.457 6.839 -2.138 1.00 0.00 C ATOM 567 NZ LYS A 43 5.989 8.228 -2.227 1.00 0.00 N ATOM 0 H LYS A 43 8.510 1.614 -3.070 1.00 0.00 H new ATOM 0 HA LYS A 43 9.096 4.543 -3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.041 4.416 -4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.719 2.827 -3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.111 4.516 -2.891 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.071 3.824 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.074 5.830 -1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.397 6.167 -2.809 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.808 6.631 -2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.850 6.727 -1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.198 8.902 -2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.591 8.423 -1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.550 8.330 -3.097 1.00 0.00 H new ATOM 581 N ILE A 44 9.322 4.975 -1.076 1.00 0.00 N ATOM 582 CA ILE A 44 9.463 5.257 0.379 1.00 0.00 C ATOM 583 C ILE A 44 8.096 5.587 0.993 1.00 0.00 C ATOM 584 O ILE A 44 7.789 6.728 1.274 1.00 0.00 O ATOM 585 CB ILE A 44 10.405 6.444 0.566 1.00 0.00 C ATOM 586 CG1 ILE A 44 10.653 6.670 2.054 1.00 0.00 C ATOM 587 CG2 ILE A 44 9.769 7.691 -0.032 1.00 0.00 C ATOM 588 CD1 ILE A 44 11.010 5.341 2.709 1.00 0.00 C ATOM 0 H ILE A 44 9.825 5.617 -1.689 1.00 0.00 H new ATOM 0 HA ILE A 44 9.867 4.376 0.878 1.00 0.00 H new ATOM 0 HB ILE A 44 11.352 6.238 0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 44 11.461 7.388 2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.765 7.093 2.523 1.00 0.00 H new ATOM 0 HG21 ILE A 44 10.439 8.540 0.100 1.00 0.00 H new ATOM 0 HG22 ILE A 44 9.588 7.533 -1.095 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.823 7.894 0.470 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.188 5.496 3.773 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.187 4.638 2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.910 4.937 2.245 1.00 0.00 H new ATOM 600 N CYS A 45 7.273 4.597 1.203 1.00 0.00 N ATOM 601 CA CYS A 45 5.925 4.861 1.798 1.00 0.00 C ATOM 602 C CYS A 45 6.059 5.709 3.067 1.00 0.00 C ATOM 603 O CYS A 45 5.212 6.529 3.358 1.00 0.00 O ATOM 604 CB CYS A 45 5.215 3.547 2.149 1.00 0.00 C ATOM 605 SG CYS A 45 6.420 2.279 2.601 1.00 0.00 S ATOM 0 H CYS A 45 7.471 3.619 0.991 1.00 0.00 H new ATOM 0 HA CYS A 45 5.335 5.400 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.523 3.710 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.623 3.208 1.299 1.00 0.00 H new ATOM 610 N ARG A 46 7.100 5.521 3.834 1.00 0.00 N ATOM 611 CA ARG A 46 7.244 6.327 5.080 1.00 0.00 C ATOM 612 C ARG A 46 8.706 6.386 5.508 1.00 0.00 C ATOM 613 O ARG A 46 9.598 5.987 4.787 1.00 0.00 O ATOM 614 CB ARG A 46 6.414 5.687 6.196 1.00 0.00 C ATOM 615 CG ARG A 46 5.469 6.731 6.797 1.00 0.00 C ATOM 616 CD ARG A 46 5.885 7.028 8.239 1.00 0.00 C ATOM 617 NE ARG A 46 4.941 6.360 9.178 1.00 0.00 N ATOM 618 CZ ARG A 46 5.307 6.119 10.407 1.00 0.00 C ATOM 619 NH1 ARG A 46 5.780 7.082 11.150 1.00 0.00 N ATOM 620 NH2 ARG A 46 5.201 4.912 10.893 1.00 0.00 N ATOM 0 H ARG A 46 7.849 4.852 3.654 1.00 0.00 H new ATOM 0 HA ARG A 46 6.891 7.340 4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.841 4.848 5.801 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.071 5.289 6.969 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.496 7.645 6.204 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.443 6.365 6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.901 6.674 8.415 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.887 8.104 8.413 1.00 0.00 H new ATOM 0 HE ARG A 46 4.010 6.091 8.861 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.864 8.025 10.770 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.066 6.892 12.111 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.832 4.159 10.312 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.487 4.722 11.854 1.00 0.00 H new ATOM 634 N ILE A 47 8.956 6.895 6.681 1.00 0.00 N ATOM 635 CA ILE A 47 10.356 6.999 7.168 1.00 0.00 C ATOM 636 C ILE A 47 10.563 6.036 8.338 1.00 0.00 C ATOM 637 O ILE A 47 9.636 5.401 8.804 1.00 0.00 O ATOM 638 CB ILE A 47 10.640 8.432 7.636 1.00 0.00 C ATOM 639 CG1 ILE A 47 9.626 9.403 7.021 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.042 8.832 7.191 1.00 0.00 C ATOM 641 CD1 ILE A 47 9.861 9.500 5.513 1.00 0.00 C ATOM 0 H ILE A 47 8.247 7.245 7.325 1.00 0.00 H new ATOM 0 HA ILE A 47 11.036 6.742 6.356 1.00 0.00 H new ATOM 0 HB ILE A 47 10.561 8.474 8.722 1.00 0.00 H new ATOM 0 HG12 ILE A 47 8.611 9.059 7.220 1.00 0.00 H new ATOM 0 HG13 ILE A 47 9.725 10.387 7.479 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.252 9.850 7.520 1.00 0.00 H new ATOM 0 HG22 ILE A 47 12.771 8.151 7.630 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.107 8.781 6.104 1.00 0.00 H new ATOM 0 HD11 ILE A 47 9.140 10.191 5.076 1.00 0.00 H new ATOM 0 HD12 ILE A 47 10.871 9.863 5.325 1.00 0.00 H new ATOM 0 HD13 ILE A 47 9.740 8.515 5.062 1.00 0.00 H new ATOM 653 N ALA A 48 11.770 5.920 8.816 1.00 0.00 N ATOM 654 CA ALA A 48 12.035 4.997 9.954 1.00 0.00 C ATOM 655 C ALA A 48 12.251 5.808 11.233 1.00 0.00 C ATOM 656 O ALA A 48 12.721 6.928 11.201 1.00 0.00 O ATOM 657 CB ALA A 48 13.289 4.172 9.659 1.00 0.00 C ATOM 0 H ALA A 48 12.585 6.425 8.468 1.00 0.00 H new ATOM 0 HA ALA A 48 11.182 4.332 10.086 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.484 3.496 10.492 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.137 3.592 8.749 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.141 4.839 9.526 1.00 0.00 H new ATOM 663 N ARG A 49 11.909 5.249 12.361 1.00 0.00 N ATOM 664 CA ARG A 49 12.092 5.981 13.647 1.00 0.00 C ATOM 665 C ARG A 49 13.580 6.029 13.999 1.00 0.00 C ATOM 666 O ARG A 49 14.039 5.339 14.886 1.00 0.00 O ATOM 667 CB ARG A 49 11.330 5.253 14.757 1.00 0.00 C ATOM 668 CG ARG A 49 9.843 5.595 14.667 1.00 0.00 C ATOM 669 CD ARG A 49 9.040 4.325 14.377 1.00 0.00 C ATOM 670 NE ARG A 49 7.982 4.159 15.413 1.00 0.00 N ATOM 671 CZ ARG A 49 7.431 2.990 15.602 1.00 0.00 C ATOM 672 NH1 ARG A 49 7.264 2.176 14.596 1.00 0.00 N ATOM 673 NH2 ARG A 49 7.046 2.636 16.797 1.00 0.00 N ATOM 0 H ARG A 49 11.510 4.314 12.448 1.00 0.00 H new ATOM 0 HA ARG A 49 11.710 6.997 13.546 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.472 4.176 14.664 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.722 5.543 15.732 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.506 6.045 15.601 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.676 6.331 13.880 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.588 4.386 13.387 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.700 3.457 14.374 1.00 0.00 H new ATOM 0 HE ARG A 49 7.688 4.958 15.975 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.564 2.452 13.661 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.834 1.263 14.745 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.175 3.272 17.584 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.616 1.723 16.945 1.00 0.00 H new ATOM 687 N GLY A 50 14.337 6.839 13.312 1.00 0.00 N ATOM 688 CA GLY A 50 15.794 6.928 13.610 1.00 0.00 C ATOM 689 C GLY A 50 16.567 7.147 12.309 1.00 0.00 C ATOM 690 O GLY A 50 16.302 8.072 11.567 1.00 0.00 O ATOM 0 H GLY A 50 14.010 7.443 12.558 1.00 0.00 H new ATOM 0 HA2 GLY A 50 15.985 7.748 14.302 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.133 6.014 14.098 1.00 0.00 H new ATOM 694 N ASP A 51 17.523 6.307 12.025 1.00 0.00 N ATOM 695 CA ASP A 51 18.311 6.474 10.771 1.00 0.00 C ATOM 696 C ASP A 51 18.621 5.101 10.173 1.00 0.00 C ATOM 697 O ASP A 51 19.752 4.796 9.851 1.00 0.00 O ATOM 698 CB ASP A 51 19.621 7.198 11.087 1.00 0.00 C ATOM 699 CG ASP A 51 19.380 8.709 11.117 1.00 0.00 C ATOM 700 OD1 ASP A 51 18.808 9.179 12.088 1.00 0.00 O ATOM 701 OD2 ASP A 51 19.769 9.370 10.170 1.00 0.00 O ATOM 0 H ASP A 51 17.793 5.513 12.606 1.00 0.00 H new ATOM 0 HA ASP A 51 17.733 7.059 10.055 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.010 6.863 12.048 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.373 6.955 10.336 1.00 0.00 H new ATOM 706 N TRP A 52 17.628 4.269 10.020 1.00 0.00 N ATOM 707 CA TRP A 52 17.874 2.918 9.443 1.00 0.00 C ATOM 708 C TRP A 52 16.900 2.671 8.286 1.00 0.00 C ATOM 709 O TRP A 52 16.273 3.583 7.786 1.00 0.00 O ATOM 710 CB TRP A 52 17.674 1.857 10.529 1.00 0.00 C ATOM 711 CG TRP A 52 16.504 2.225 11.382 1.00 0.00 C ATOM 712 CD1 TRP A 52 15.263 2.504 10.923 1.00 0.00 C ATOM 713 CD2 TRP A 52 16.445 2.355 12.831 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.444 2.793 12.000 1.00 0.00 N ATOM 715 CE2 TRP A 52 15.128 2.715 13.198 1.00 0.00 C ATOM 716 CE3 TRP A 52 17.398 2.197 13.852 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.768 2.909 14.532 1.00 0.00 C ATOM 718 CZ3 TRP A 52 17.040 2.392 15.195 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.727 2.748 15.534 1.00 0.00 C ATOM 0 H TRP A 52 16.659 4.466 10.269 1.00 0.00 H new ATOM 0 HA TRP A 52 18.896 2.860 9.068 1.00 0.00 H new ATOM 0 HB2 TRP A 52 17.511 0.881 10.072 1.00 0.00 H new ATOM 0 HB3 TRP A 52 18.572 1.776 11.142 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.961 2.502 9.886 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.456 3.034 11.919 1.00 0.00 H new ATOM 0 HE3 TRP A 52 18.412 1.924 13.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 13.755 3.182 14.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 17.780 2.267 15.972 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.458 2.898 16.569 1.00 0.00 H new ATOM 730 N ASN A 53 16.773 1.445 7.852 1.00 0.00 N ATOM 731 CA ASN A 53 15.848 1.145 6.724 1.00 0.00 C ATOM 732 C ASN A 53 14.497 1.823 6.965 1.00 0.00 C ATOM 733 O ASN A 53 13.960 1.795 8.055 1.00 0.00 O ATOM 734 CB ASN A 53 15.645 -0.368 6.620 1.00 0.00 C ATOM 735 CG ASN A 53 16.407 -0.902 5.405 1.00 0.00 C ATOM 736 OD1 ASN A 53 17.520 -1.372 5.529 1.00 0.00 O ATOM 737 ND2 ASN A 53 15.849 -0.848 4.225 1.00 0.00 N ATOM 0 H ASN A 53 17.271 0.639 8.231 1.00 0.00 H new ATOM 0 HA ASN A 53 16.280 1.522 5.797 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.999 -0.856 7.528 1.00 0.00 H new ATOM 0 HB3 ASN A 53 14.584 -0.598 6.527 1.00 0.00 H new ATOM 0 HD21 ASN A 53 16.348 -1.201 3.408 1.00 0.00 H new ATOM 0 HD22 ASN A 53 14.914 -0.453 4.120 1.00 0.00 H new ATOM 744 N ASP A 54 13.946 2.431 5.950 1.00 0.00 N ATOM 745 CA ASP A 54 12.630 3.113 6.107 1.00 0.00 C ATOM 746 C ASP A 54 11.521 2.197 5.586 1.00 0.00 C ATOM 747 O ASP A 54 11.570 0.995 5.759 1.00 0.00 O ATOM 748 CB ASP A 54 12.646 4.420 5.313 1.00 0.00 C ATOM 749 CG ASP A 54 13.787 5.307 5.811 1.00 0.00 C ATOM 750 OD1 ASP A 54 14.885 5.173 5.298 1.00 0.00 O ATOM 751 OD2 ASP A 54 13.542 6.109 6.697 1.00 0.00 O ATOM 0 H ASP A 54 14.352 2.485 5.016 1.00 0.00 H new ATOM 0 HA ASP A 54 12.446 3.333 7.159 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.771 4.211 4.251 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.693 4.938 5.426 1.00 0.00 H new ATOM 756 N ASP A 55 10.516 2.744 4.953 1.00 0.00 N ATOM 757 CA ASP A 55 9.416 1.886 4.435 1.00 0.00 C ATOM 758 C ASP A 55 9.355 2.005 2.910 1.00 0.00 C ATOM 759 O ASP A 55 9.285 3.087 2.367 1.00 0.00 O ATOM 760 CB ASP A 55 8.090 2.342 5.046 1.00 0.00 C ATOM 761 CG ASP A 55 8.296 2.672 6.525 1.00 0.00 C ATOM 762 OD1 ASP A 55 8.849 3.722 6.806 1.00 0.00 O ATOM 763 OD2 ASP A 55 7.895 1.869 7.352 1.00 0.00 O ATOM 0 H ASP A 55 10.412 3.743 4.774 1.00 0.00 H new ATOM 0 HA ASP A 55 9.599 0.846 4.706 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.715 3.218 4.516 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.339 1.559 4.938 1.00 0.00 H new ATOM 768 N ARG A 56 9.381 0.899 2.219 1.00 0.00 N ATOM 769 CA ARG A 56 9.330 0.942 0.732 1.00 0.00 C ATOM 770 C ARG A 56 8.054 0.267 0.239 1.00 0.00 C ATOM 771 O ARG A 56 7.745 -0.850 0.606 1.00 0.00 O ATOM 772 CB ARG A 56 10.541 0.203 0.169 1.00 0.00 C ATOM 773 CG ARG A 56 10.775 0.647 -1.270 1.00 0.00 C ATOM 774 CD ARG A 56 12.116 1.375 -1.368 1.00 0.00 C ATOM 775 NE ARG A 56 13.206 0.383 -1.582 1.00 0.00 N ATOM 776 CZ ARG A 56 14.379 0.782 -1.990 1.00 0.00 C ATOM 777 NH1 ARG A 56 14.530 1.219 -3.210 1.00 0.00 N ATOM 778 NH2 ARG A 56 15.400 0.745 -1.178 1.00 0.00 N ATOM 0 H ARG A 56 9.436 -0.036 2.623 1.00 0.00 H new ATOM 0 HA ARG A 56 9.340 1.980 0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.423 0.412 0.774 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.375 -0.874 0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.769 -0.217 -1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.968 1.304 -1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.094 2.090 -2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.301 1.943 -0.456 1.00 0.00 H new ATOM 0 HE ARG A 56 13.035 -0.608 -1.410 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.731 1.248 -3.844 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.447 1.531 -3.530 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.281 0.404 -0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.317 1.057 -1.497 1.00 0.00 H new ATOM 792 N CYS A 57 7.317 0.935 -0.601 1.00 0.00 N ATOM 793 CA CYS A 57 6.069 0.337 -1.136 1.00 0.00 C ATOM 794 C CYS A 57 6.434 -0.816 -2.060 1.00 0.00 C ATOM 795 O CYS A 57 7.494 -0.824 -2.659 1.00 0.00 O ATOM 796 CB CYS A 57 5.299 1.389 -1.928 1.00 0.00 C ATOM 797 SG CYS A 57 4.061 2.162 -0.865 1.00 0.00 S ATOM 0 H CYS A 57 7.528 1.873 -0.940 1.00 0.00 H new ATOM 0 HA CYS A 57 5.450 -0.023 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.985 2.144 -2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.816 0.929 -2.790 1.00 0.00 H new ATOM 802 N THR A 58 5.566 -1.786 -2.174 1.00 0.00 N ATOM 803 CA THR A 58 5.848 -2.952 -3.055 1.00 0.00 C ATOM 804 C THR A 58 5.418 -2.632 -4.489 1.00 0.00 C ATOM 805 O THR A 58 5.789 -3.312 -5.425 1.00 0.00 O ATOM 806 CB THR A 58 5.064 -4.165 -2.548 1.00 0.00 C ATOM 807 OG1 THR A 58 4.294 -3.787 -1.415 1.00 0.00 O ATOM 808 CG2 THR A 58 6.036 -5.279 -2.157 1.00 0.00 C ATOM 0 H THR A 58 4.668 -1.819 -1.691 1.00 0.00 H new ATOM 0 HA THR A 58 6.916 -3.169 -3.040 1.00 0.00 H new ATOM 0 HB THR A 58 4.403 -4.525 -3.336 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.917 -4.588 -0.994 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.475 -6.141 -1.796 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.627 -5.568 -3.026 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.700 -4.923 -1.369 1.00 0.00 H new ATOM 816 N GLY A 59 4.635 -1.604 -4.670 1.00 0.00 N ATOM 817 CA GLY A 59 4.181 -1.246 -6.044 1.00 0.00 C ATOM 818 C GLY A 59 2.934 -2.061 -6.393 1.00 0.00 C ATOM 819 O GLY A 59 1.940 -1.532 -6.850 1.00 0.00 O ATOM 0 H GLY A 59 4.290 -0.997 -3.927 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.960 -0.180 -6.100 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.974 -1.446 -6.765 1.00 0.00 H new ATOM 823 N GLN A 60 2.979 -3.346 -6.176 1.00 0.00 N ATOM 824 CA GLN A 60 1.798 -4.198 -6.488 1.00 0.00 C ATOM 825 C GLN A 60 0.900 -4.287 -5.253 1.00 0.00 C ATOM 826 O GLN A 60 -0.069 -5.019 -5.230 1.00 0.00 O ATOM 827 CB GLN A 60 2.270 -5.600 -6.879 1.00 0.00 C ATOM 828 CG GLN A 60 2.574 -5.638 -8.379 1.00 0.00 C ATOM 829 CD GLN A 60 1.284 -5.913 -9.154 1.00 0.00 C ATOM 830 OE1 GLN A 60 0.408 -6.602 -8.672 1.00 0.00 O ATOM 831 NE2 GLN A 60 1.130 -5.397 -10.343 1.00 0.00 N ATOM 0 H GLN A 60 3.784 -3.844 -5.795 1.00 0.00 H new ATOM 0 HA GLN A 60 1.239 -3.761 -7.315 1.00 0.00 H new ATOM 0 HB2 GLN A 60 3.161 -5.867 -6.310 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.503 -6.335 -6.634 1.00 0.00 H new ATOM 0 HG2 GLN A 60 3.007 -4.690 -8.697 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.311 -6.412 -8.592 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.866 -4.818 -10.747 1.00 0.00 H new ATOM 0 HE22 GLN A 60 0.273 -5.572 -10.868 1.00 0.00 H new ATOM 840 N SER A 61 1.215 -3.545 -4.225 1.00 0.00 N ATOM 841 CA SER A 61 0.378 -3.587 -2.993 1.00 0.00 C ATOM 842 C SER A 61 -0.032 -2.164 -2.608 1.00 0.00 C ATOM 843 O SER A 61 0.799 -1.308 -2.380 1.00 0.00 O ATOM 844 CB SER A 61 1.181 -4.213 -1.854 1.00 0.00 C ATOM 845 OG SER A 61 1.508 -5.555 -2.194 1.00 0.00 O ATOM 0 H SER A 61 2.015 -2.913 -4.186 1.00 0.00 H new ATOM 0 HA SER A 61 -0.515 -4.184 -3.179 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.090 -3.639 -1.676 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.603 -4.190 -0.930 1.00 0.00 H new ATOM 0 HG SER A 61 2.025 -5.960 -1.467 1.00 0.00 H new ATOM 851 N ALA A 62 -1.310 -1.902 -2.534 1.00 0.00 N ATOM 852 CA ALA A 62 -1.770 -0.534 -2.165 1.00 0.00 C ATOM 853 C ALA A 62 -1.201 -0.152 -0.797 1.00 0.00 C ATOM 854 O ALA A 62 -0.758 0.959 -0.586 1.00 0.00 O ATOM 855 CB ALA A 62 -3.298 -0.505 -2.105 1.00 0.00 C ATOM 0 H ALA A 62 -2.054 -2.577 -2.713 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.422 0.176 -2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.633 0.497 -1.835 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.706 -0.773 -3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.646 -1.218 -1.358 1.00 0.00 H new ATOM 861 N ASP A 63 -1.210 -1.065 0.135 1.00 0.00 N ATOM 862 CA ASP A 63 -0.670 -0.753 1.489 1.00 0.00 C ATOM 863 C ASP A 63 0.849 -0.937 1.485 1.00 0.00 C ATOM 864 O ASP A 63 1.382 -1.765 0.773 1.00 0.00 O ATOM 865 CB ASP A 63 -1.297 -1.696 2.518 1.00 0.00 C ATOM 866 CG ASP A 63 -1.187 -3.139 2.023 1.00 0.00 C ATOM 867 OD1 ASP A 63 -0.562 -3.347 0.997 1.00 0.00 O ATOM 868 OD2 ASP A 63 -1.731 -4.012 2.679 1.00 0.00 O ATOM 0 H ASP A 63 -1.568 -2.013 0.018 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.911 0.278 1.749 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.792 -1.591 3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.343 -1.434 2.677 1.00 0.00 H new ATOM 873 N CYS A 64 1.550 -0.170 2.275 1.00 0.00 N ATOM 874 CA CYS A 64 3.034 -0.297 2.316 1.00 0.00 C ATOM 875 C CYS A 64 3.426 -1.391 3.311 1.00 0.00 C ATOM 876 O CYS A 64 2.876 -1.478 4.390 1.00 0.00 O ATOM 877 CB CYS A 64 3.653 1.054 2.725 1.00 0.00 C ATOM 878 SG CYS A 64 5.311 0.810 3.423 1.00 0.00 S ATOM 0 H CYS A 64 1.158 0.540 2.894 1.00 0.00 H new ATOM 0 HA CYS A 64 3.409 -0.571 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.711 1.712 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.013 1.547 3.457 1.00 0.00 H new ATOM 883 N PRO A 65 4.379 -2.189 2.904 1.00 0.00 N ATOM 884 CA PRO A 65 4.889 -3.292 3.725 1.00 0.00 C ATOM 885 C PRO A 65 5.858 -2.758 4.787 1.00 0.00 C ATOM 886 O PRO A 65 6.534 -1.770 4.582 1.00 0.00 O ATOM 887 CB PRO A 65 5.621 -4.171 2.712 1.00 0.00 C ATOM 888 CG PRO A 65 5.977 -3.274 1.511 1.00 0.00 C ATOM 889 CD PRO A 65 5.035 -2.067 1.581 1.00 0.00 C ATOM 0 HA PRO A 65 4.110 -3.828 4.267 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.521 -4.600 3.153 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.992 -5.004 2.398 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.019 -2.957 1.558 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.849 -3.813 0.572 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.584 -1.129 1.494 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.305 -2.085 0.772 1.00 0.00 H new ATOM 897 N ARG A 66 5.934 -3.404 5.920 1.00 0.00 N ATOM 898 CA ARG A 66 6.861 -2.931 6.987 1.00 0.00 C ATOM 899 C ARG A 66 8.303 -3.257 6.589 1.00 0.00 C ATOM 900 O ARG A 66 8.641 -4.392 6.316 1.00 0.00 O ATOM 901 CB ARG A 66 6.522 -3.631 8.306 1.00 0.00 C ATOM 902 CG ARG A 66 6.339 -2.585 9.408 1.00 0.00 C ATOM 903 CD ARG A 66 6.757 -3.180 10.753 1.00 0.00 C ATOM 904 NE ARG A 66 5.611 -3.123 11.704 1.00 0.00 N ATOM 905 CZ ARG A 66 5.197 -4.212 12.292 1.00 0.00 C ATOM 906 NH1 ARG A 66 4.984 -5.291 11.591 1.00 0.00 N ATOM 907 NH2 ARG A 66 4.994 -4.221 13.582 1.00 0.00 N ATOM 0 H ARG A 66 5.394 -4.238 6.152 1.00 0.00 H new ATOM 0 HA ARG A 66 6.753 -1.854 7.112 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.611 -4.219 8.194 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.318 -4.324 8.577 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.938 -1.701 9.188 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.298 -2.263 9.449 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.081 -4.212 10.620 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.606 -2.629 11.158 1.00 0.00 H new ATOM 0 HE ARG A 66 5.150 -2.233 11.895 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.141 -5.284 10.583 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.660 -6.142 12.051 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.159 -3.377 14.130 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.670 -5.072 14.041 1.00 0.00 H new ATOM 921 N ASN A 67 9.158 -2.270 6.553 1.00 0.00 N ATOM 922 CA ASN A 67 10.575 -2.526 6.170 1.00 0.00 C ATOM 923 C ASN A 67 11.508 -1.751 7.104 1.00 0.00 C ATOM 924 O ASN A 67 12.669 -1.546 6.806 1.00 0.00 O ATOM 925 CB ASN A 67 10.803 -2.072 4.727 1.00 0.00 C ATOM 926 CG ASN A 67 10.816 -3.291 3.803 1.00 0.00 C ATOM 927 OD1 ASN A 67 10.946 -4.411 4.257 1.00 0.00 O ATOM 928 ND2 ASN A 67 10.688 -3.120 2.516 1.00 0.00 N ATOM 0 H ASN A 67 8.936 -1.299 6.772 1.00 0.00 H new ATOM 0 HA ASN A 67 10.786 -3.592 6.253 1.00 0.00 H new ATOM 0 HB2 ASN A 67 10.016 -1.381 4.424 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.748 -1.534 4.649 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.697 -3.926 1.891 1.00 0.00 H new ATOM 0 HD22 ASN A 67 10.579 -2.180 2.135 1.00 0.00 H new ATOM 935 N GLY A 68 11.013 -1.318 8.231 1.00 0.00 N ATOM 936 CA GLY A 68 11.876 -0.560 9.181 1.00 0.00 C ATOM 937 C GLY A 68 13.055 -1.438 9.608 1.00 0.00 C ATOM 938 O GLY A 68 13.476 -2.320 8.886 1.00 0.00 O ATOM 0 H GLY A 68 10.049 -1.456 8.535 1.00 0.00 H new ATOM 0 HA2 GLY A 68 12.240 0.353 8.710 1.00 0.00 H new ATOM 0 HA3 GLY A 68 11.297 -0.259 10.054 1.00 0.00 H new ATOM 942 N LEU A 69 13.590 -1.206 10.776 1.00 0.00 N ATOM 943 CA LEU A 69 14.738 -2.031 11.245 1.00 0.00 C ATOM 944 C LEU A 69 14.267 -2.982 12.348 1.00 0.00 C ATOM 945 O LEU A 69 15.057 -3.657 12.978 1.00 0.00 O ATOM 946 CB LEU A 69 15.835 -1.116 11.793 1.00 0.00 C ATOM 947 CG LEU A 69 16.972 -1.965 12.360 1.00 0.00 C ATOM 948 CD1 LEU A 69 18.311 -1.440 11.839 1.00 0.00 C ATOM 949 CD2 LEU A 69 16.953 -1.887 13.888 1.00 0.00 C ATOM 0 H LEU A 69 13.282 -0.482 11.424 1.00 0.00 H new ATOM 0 HA LEU A 69 15.133 -2.611 10.411 1.00 0.00 H new ATOM 0 HB2 LEU A 69 16.211 -0.467 11.002 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.429 -0.468 12.570 1.00 0.00 H new ATOM 0 HG LEU A 69 16.842 -3.001 12.047 1.00 0.00 H new ATOM 0 HD11 LEU A 69 19.122 -2.046 12.244 1.00 0.00 H new ATOM 0 HD12 LEU A 69 18.325 -1.496 10.751 1.00 0.00 H new ATOM 0 HD13 LEU A 69 18.442 -0.404 12.151 1.00 0.00 H new ATOM 0 HD21 LEU A 69 17.764 -2.492 14.293 1.00 0.00 H new ATOM 0 HD22 LEU A 69 17.082 -0.851 14.201 1.00 0.00 H new ATOM 0 HD23 LEU A 69 15.999 -2.262 14.260 1.00 0.00 H new ATOM 961 N TYR A 70 12.986 -3.042 12.587 1.00 0.00 N ATOM 962 CA TYR A 70 12.468 -3.949 13.649 1.00 0.00 C ATOM 963 C TYR A 70 11.876 -5.203 13.002 1.00 0.00 C ATOM 964 O TYR A 70 11.162 -5.129 12.021 1.00 0.00 O ATOM 965 CB TYR A 70 11.384 -3.228 14.451 1.00 0.00 C ATOM 966 CG TYR A 70 11.961 -1.975 15.065 1.00 0.00 C ATOM 967 CD1 TYR A 70 13.133 -2.044 15.827 1.00 0.00 C ATOM 968 CD2 TYR A 70 11.324 -0.743 14.872 1.00 0.00 C ATOM 969 CE1 TYR A 70 13.669 -0.882 16.396 1.00 0.00 C ATOM 970 CE2 TYR A 70 11.860 0.418 15.442 1.00 0.00 C ATOM 971 CZ TYR A 70 13.031 0.349 16.204 1.00 0.00 C ATOM 972 OH TYR A 70 13.558 1.495 16.766 1.00 0.00 O ATOM 0 H TYR A 70 12.276 -2.502 12.093 1.00 0.00 H new ATOM 0 HA TYR A 70 13.283 -4.233 14.315 1.00 0.00 H new ATOM 0 HB2 TYR A 70 10.545 -2.975 13.803 1.00 0.00 H new ATOM 0 HB3 TYR A 70 10.998 -3.883 15.231 1.00 0.00 H new ATOM 0 HD1 TYR A 70 13.624 -2.994 15.976 1.00 0.00 H new ATOM 0 HD2 TYR A 70 10.420 -0.688 14.284 1.00 0.00 H new ATOM 0 HE1 TYR A 70 14.574 -0.936 16.983 1.00 0.00 H new ATOM 0 HE2 TYR A 70 11.369 1.368 15.293 1.00 0.00 H new ATOM 0 HH TYR A 70 14.150 1.934 16.120 1.00 0.00 H new ATOM 982 N GLY A 71 12.167 -6.356 13.542 1.00 0.00 N ATOM 983 CA GLY A 71 11.620 -7.612 12.954 1.00 0.00 C ATOM 984 C GLY A 71 10.100 -7.639 13.128 1.00 0.00 C ATOM 985 O GLY A 71 9.410 -7.382 12.156 1.00 0.00 O ATOM 986 OXT GLY A 71 9.653 -7.916 14.228 1.00 0.00 O ATOM 0 H GLY A 71 12.759 -6.482 14.363 1.00 0.00 H new ATOM 0 HA2 GLY A 71 11.876 -7.672 11.896 1.00 0.00 H new ATOM 0 HA3 GLY A 71 12.068 -8.479 13.441 1.00 0.00 H new TER 990 GLY A 71