USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 416 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 180:sc= -0.649 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 39 SER OG : rot 112:sc= 1.11 USER MOD Set 2.2: A 43 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= -1.67 K(o=-1.7,f=-5.2!) USER MOD Single : A 18 THR OG1 : rot -131:sc= -1.99! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) 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 53 ASN : amide:sc= -1.58 K(o=-1.6,f=-2.9!) USER MOD Single : A 60 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -12.257 -3.863 2.190 1.00 0.00 N ATOM 46 CA CYS A 4 -11.993 -2.398 2.092 1.00 0.00 C ATOM 47 C CYS A 4 -10.524 -2.177 1.725 1.00 0.00 C ATOM 48 O CYS A 4 -9.664 -2.091 2.578 1.00 0.00 O ATOM 49 CB CYS A 4 -12.293 -1.730 3.438 1.00 0.00 C ATOM 50 SG CYS A 4 -14.085 -1.680 3.730 1.00 0.00 S ATOM 0 HA CYS A 4 -12.632 -1.961 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.802 -2.279 4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.887 -0.718 3.448 1.00 0.00 H new ATOM 55 N ASP A 5 -10.232 -2.086 0.455 1.00 0.00 N ATOM 56 CA ASP A 5 -8.823 -1.871 0.022 1.00 0.00 C ATOM 57 C ASP A 5 -8.468 -0.386 0.150 1.00 0.00 C ATOM 58 O ASP A 5 -7.314 -0.009 0.126 1.00 0.00 O ATOM 59 CB ASP A 5 -8.668 -2.309 -1.438 1.00 0.00 C ATOM 60 CG ASP A 5 -7.206 -2.661 -1.713 1.00 0.00 C ATOM 61 OD1 ASP A 5 -6.355 -2.192 -0.975 1.00 0.00 O ATOM 62 OD2 ASP A 5 -6.962 -3.394 -2.657 1.00 0.00 O ATOM 0 H ASP A 5 -10.912 -2.152 -0.303 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.155 -2.458 0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.305 -3.171 -1.640 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.992 -1.510 -2.105 1.00 0.00 H new ATOM 67 N CYS A 6 -9.454 0.459 0.288 1.00 0.00 N ATOM 68 CA CYS A 6 -9.174 1.917 0.420 1.00 0.00 C ATOM 69 C CYS A 6 -10.102 2.517 1.479 1.00 0.00 C ATOM 70 O CYS A 6 -11.226 2.085 1.650 1.00 0.00 O ATOM 71 CB CYS A 6 -9.416 2.606 -0.924 1.00 0.00 C ATOM 72 SG CYS A 6 -8.432 1.785 -2.202 1.00 0.00 S ATOM 0 H CYS A 6 -10.441 0.202 0.315 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.137 2.065 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.474 2.565 -1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.144 3.660 -0.860 1.00 0.00 H new ATOM 77 N SER A 7 -9.643 3.506 2.198 1.00 0.00 N ATOM 78 CA SER A 7 -10.500 4.125 3.250 1.00 0.00 C ATOM 79 C SER A 7 -10.928 5.528 2.811 1.00 0.00 C ATOM 80 O SER A 7 -11.503 6.278 3.576 1.00 0.00 O ATOM 81 CB SER A 7 -9.713 4.219 4.558 1.00 0.00 C ATOM 82 OG SER A 7 -9.182 2.940 4.880 1.00 0.00 O ATOM 0 H SER A 7 -8.712 3.912 2.102 1.00 0.00 H new ATOM 0 HA SER A 7 -11.387 3.509 3.400 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.907 4.946 4.459 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.361 4.569 5.361 1.00 0.00 H new ATOM 0 HG SER A 7 -8.676 2.997 5.717 1.00 0.00 H new ATOM 88 N SER A 8 -10.656 5.893 1.588 1.00 0.00 N ATOM 89 CA SER A 8 -11.053 7.249 1.113 1.00 0.00 C ATOM 90 C SER A 8 -12.297 7.131 0.223 1.00 0.00 C ATOM 91 O SER A 8 -12.294 6.387 -0.738 1.00 0.00 O ATOM 92 CB SER A 8 -9.909 7.859 0.304 1.00 0.00 C ATOM 93 OG SER A 8 -8.831 8.170 1.175 1.00 0.00 O ATOM 0 H SER A 8 -10.177 5.313 0.899 1.00 0.00 H new ATOM 0 HA SER A 8 -11.274 7.885 1.970 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.580 7.161 -0.465 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.250 8.759 -0.207 1.00 0.00 H new ATOM 0 HG SER A 8 -8.095 8.560 0.658 1.00 0.00 H new ATOM 99 N PRO A 9 -13.326 7.870 0.561 1.00 0.00 N ATOM 100 CA PRO A 9 -14.585 7.862 -0.201 1.00 0.00 C ATOM 101 C PRO A 9 -14.439 8.706 -1.471 1.00 0.00 C ATOM 102 O PRO A 9 -14.903 8.335 -2.531 1.00 0.00 O ATOM 103 CB PRO A 9 -15.594 8.493 0.762 1.00 0.00 C ATOM 104 CG PRO A 9 -14.771 9.329 1.770 1.00 0.00 C ATOM 105 CD PRO A 9 -13.333 8.776 1.728 1.00 0.00 C ATOM 0 HA PRO A 9 -14.885 6.866 -0.528 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.304 9.122 0.224 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.173 7.726 1.275 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -14.788 10.386 1.503 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.189 9.247 2.774 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -12.602 9.576 1.615 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.084 8.244 2.646 1.00 0.00 H new ATOM 113 N GLU A 10 -13.793 9.836 -1.372 1.00 0.00 N ATOM 114 CA GLU A 10 -13.615 10.699 -2.573 1.00 0.00 C ATOM 115 C GLU A 10 -12.733 9.974 -3.593 1.00 0.00 C ATOM 116 O GLU A 10 -12.688 10.331 -4.754 1.00 0.00 O ATOM 117 CB GLU A 10 -12.948 12.015 -2.165 1.00 0.00 C ATOM 118 CG GLU A 10 -11.504 11.746 -1.736 1.00 0.00 C ATOM 119 CD GLU A 10 -10.899 13.025 -1.152 1.00 0.00 C ATOM 120 OE1 GLU A 10 -11.205 14.089 -1.664 1.00 0.00 O ATOM 121 OE2 GLU A 10 -10.139 12.917 -0.204 1.00 0.00 O ATOM 0 H GLU A 10 -13.381 10.198 -0.512 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.588 10.910 -3.016 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.966 12.717 -2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.501 12.477 -1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.476 10.947 -0.995 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.916 11.410 -2.590 1.00 0.00 H new ATOM 128 N ASN A 11 -12.033 8.957 -3.170 1.00 0.00 N ATOM 129 CA ASN A 11 -11.160 8.210 -4.118 1.00 0.00 C ATOM 130 C ASN A 11 -12.036 7.334 -5.026 1.00 0.00 C ATOM 131 O ASN A 11 -12.688 6.424 -4.555 1.00 0.00 O ATOM 132 CB ASN A 11 -10.195 7.319 -3.330 1.00 0.00 C ATOM 133 CG ASN A 11 -9.346 6.500 -4.303 1.00 0.00 C ATOM 134 OD1 ASN A 11 -9.007 6.968 -5.373 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.984 5.290 -3.978 1.00 0.00 N ATOM 0 H ASN A 11 -12.028 8.612 -2.210 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.590 8.914 -4.724 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.553 7.931 -2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.753 6.655 -2.670 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.417 4.737 -4.621 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.268 4.896 -3.081 1.00 0.00 H new ATOM 142 N PRO A 12 -12.034 7.637 -6.301 1.00 0.00 N ATOM 143 CA PRO A 12 -12.831 6.892 -7.291 1.00 0.00 C ATOM 144 C PRO A 12 -12.148 5.569 -7.645 1.00 0.00 C ATOM 145 O PRO A 12 -12.769 4.654 -8.148 1.00 0.00 O ATOM 146 CB PRO A 12 -12.865 7.827 -8.503 1.00 0.00 C ATOM 147 CG PRO A 12 -11.643 8.766 -8.361 1.00 0.00 C ATOM 148 CD PRO A 12 -11.241 8.743 -6.875 1.00 0.00 C ATOM 0 HA PRO A 12 -13.826 6.632 -6.929 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.814 7.260 -9.433 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.793 8.398 -8.528 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.820 8.428 -8.990 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.893 9.778 -8.679 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.172 8.570 -6.755 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.468 9.691 -6.387 1.00 0.00 H new ATOM 156 N CYS A 13 -10.874 5.461 -7.390 1.00 0.00 N ATOM 157 CA CYS A 13 -10.158 4.198 -7.716 1.00 0.00 C ATOM 158 C CYS A 13 -10.681 3.069 -6.830 1.00 0.00 C ATOM 159 O CYS A 13 -10.500 1.904 -7.123 1.00 0.00 O ATOM 160 CB CYS A 13 -8.660 4.379 -7.469 1.00 0.00 C ATOM 161 SG CYS A 13 -7.740 3.328 -8.620 1.00 0.00 S ATOM 0 H CYS A 13 -10.299 6.192 -6.971 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.328 3.949 -8.764 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.379 5.423 -7.607 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.414 4.116 -6.440 1.00 0.00 H new ATOM 166 N CYS A 14 -11.321 3.402 -5.745 1.00 0.00 N ATOM 167 CA CYS A 14 -11.844 2.341 -4.841 1.00 0.00 C ATOM 168 C CYS A 14 -13.333 2.565 -4.579 1.00 0.00 C ATOM 169 O CYS A 14 -13.741 3.598 -4.084 1.00 0.00 O ATOM 170 CB CYS A 14 -11.083 2.385 -3.517 1.00 0.00 C ATOM 171 SG CYS A 14 -9.806 1.104 -3.514 1.00 0.00 S ATOM 0 H CYS A 14 -11.504 4.360 -5.446 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.707 1.368 -5.313 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.629 3.366 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.770 2.231 -2.685 1.00 0.00 H new ATOM 176 N ASP A 15 -14.147 1.599 -4.900 1.00 0.00 N ATOM 177 CA ASP A 15 -15.609 1.738 -4.663 1.00 0.00 C ATOM 178 C ASP A 15 -15.850 2.068 -3.191 1.00 0.00 C ATOM 179 O ASP A 15 -15.342 1.403 -2.308 1.00 0.00 O ATOM 180 CB ASP A 15 -16.304 0.418 -5.002 1.00 0.00 C ATOM 181 CG ASP A 15 -17.748 0.691 -5.422 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.471 1.280 -4.635 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.106 0.308 -6.522 1.00 0.00 O ATOM 0 H ASP A 15 -13.860 0.714 -5.319 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.008 2.535 -5.290 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.771 -0.089 -5.806 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.285 -0.247 -4.138 1.00 0.00 H new ATOM 188 N ALA A 16 -16.619 3.085 -2.918 1.00 0.00 N ATOM 189 CA ALA A 16 -16.890 3.451 -1.499 1.00 0.00 C ATOM 190 C ALA A 16 -17.697 2.336 -0.831 1.00 0.00 C ATOM 191 O ALA A 16 -17.386 1.899 0.260 1.00 0.00 O ATOM 192 CB ALA A 16 -17.686 4.757 -1.454 1.00 0.00 C ATOM 0 H ALA A 16 -17.071 3.678 -3.614 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.947 3.583 -0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.885 5.026 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.110 5.550 -1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.630 4.626 -1.982 1.00 0.00 H new ATOM 198 N ALA A 17 -18.734 1.872 -1.476 1.00 0.00 N ATOM 199 CA ALA A 17 -19.560 0.786 -0.877 1.00 0.00 C ATOM 200 C ALA A 17 -18.672 -0.421 -0.568 1.00 0.00 C ATOM 201 O ALA A 17 -18.615 -0.890 0.552 1.00 0.00 O ATOM 202 CB ALA A 17 -20.655 0.375 -1.865 1.00 0.00 C ATOM 0 H ALA A 17 -19.044 2.198 -2.391 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.018 1.144 0.045 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.260 -0.419 -1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.288 1.235 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.197 0.017 -2.787 1.00 0.00 H new ATOM 208 N THR A 18 -17.981 -0.928 -1.552 1.00 0.00 N ATOM 209 CA THR A 18 -17.099 -2.105 -1.314 1.00 0.00 C ATOM 210 C THR A 18 -15.700 -1.629 -0.916 1.00 0.00 C ATOM 211 O THR A 18 -14.774 -2.410 -0.845 1.00 0.00 O ATOM 212 CB THR A 18 -17.010 -2.942 -2.592 1.00 0.00 C ATOM 213 OG1 THR A 18 -16.236 -2.247 -3.559 1.00 0.00 O ATOM 214 CG2 THR A 18 -18.416 -3.189 -3.141 1.00 0.00 C ATOM 0 H THR A 18 -17.989 -0.578 -2.510 1.00 0.00 H new ATOM 0 HA THR A 18 -17.515 -2.711 -0.510 1.00 0.00 H new ATOM 0 HB THR A 18 -16.537 -3.898 -2.368 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.714 -2.237 -4.415 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.352 -3.785 -4.051 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.008 -3.724 -2.398 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.892 -2.234 -3.365 1.00 0.00 H new ATOM 222 N CYS A 19 -15.547 -0.353 -0.655 1.00 0.00 N ATOM 223 CA CYS A 19 -14.211 0.204 -0.257 1.00 0.00 C ATOM 224 C CYS A 19 -13.082 -0.554 -0.956 1.00 0.00 C ATOM 225 O CYS A 19 -12.016 -0.728 -0.405 1.00 0.00 O ATOM 226 CB CYS A 19 -14.010 0.092 1.261 1.00 0.00 C ATOM 227 SG CYS A 19 -14.924 -1.326 1.922 1.00 0.00 S ATOM 0 H CYS A 19 -16.298 0.336 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.188 1.252 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -12.949 -0.016 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -14.348 1.008 1.747 1.00 0.00 H new ATOM 232 N LYS A 20 -13.298 -1.007 -2.158 1.00 0.00 N ATOM 233 CA LYS A 20 -12.217 -1.754 -2.864 1.00 0.00 C ATOM 234 C LYS A 20 -12.058 -1.210 -4.286 1.00 0.00 C ATOM 235 O LYS A 20 -12.845 -0.412 -4.745 1.00 0.00 O ATOM 236 CB LYS A 20 -12.568 -3.244 -2.917 1.00 0.00 C ATOM 237 CG LYS A 20 -12.640 -3.807 -1.494 1.00 0.00 C ATOM 238 CD LYS A 20 -11.511 -4.818 -1.288 1.00 0.00 C ATOM 239 CE LYS A 20 -11.918 -6.170 -1.873 1.00 0.00 C ATOM 240 NZ LYS A 20 -10.714 -7.041 -1.994 1.00 0.00 N ATOM 0 H LYS A 20 -14.167 -0.895 -2.680 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.279 -1.625 -2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.523 -3.385 -3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.818 -3.784 -3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.556 -2.999 -0.767 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.605 -4.285 -1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.599 -4.463 -1.768 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.292 -4.922 -0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.662 -6.646 -1.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.380 -6.031 -2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.990 -7.961 -2.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.019 -6.587 -2.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.292 -7.183 -1.054 1.00 0.00 H new ATOM 254 N LEU A 21 -11.038 -1.629 -4.982 1.00 0.00 N ATOM 255 CA LEU A 21 -10.824 -1.124 -6.368 1.00 0.00 C ATOM 256 C LEU A 21 -12.019 -1.493 -7.248 1.00 0.00 C ATOM 257 O LEU A 21 -12.343 -2.650 -7.427 1.00 0.00 O ATOM 258 CB LEU A 21 -9.551 -1.745 -6.948 1.00 0.00 C ATOM 259 CG LEU A 21 -8.331 -1.129 -6.262 1.00 0.00 C ATOM 260 CD1 LEU A 21 -7.364 -2.239 -5.847 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.628 -0.179 -7.232 1.00 0.00 C ATOM 0 H LEU A 21 -10.343 -2.299 -4.652 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.721 -0.039 -6.341 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.559 -2.825 -6.800 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.505 -1.571 -8.023 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.651 -0.577 -5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.494 -1.800 -5.358 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.864 -2.918 -5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.043 -2.791 -6.730 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.758 0.261 -6.744 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.308 -0.732 -8.115 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.316 0.612 -7.529 1.00 0.00 H new ATOM 273 N ARG A 22 -12.676 -0.509 -7.800 1.00 0.00 N ATOM 274 CA ARG A 22 -13.852 -0.787 -8.672 1.00 0.00 C ATOM 275 C ARG A 22 -13.387 -1.180 -10.082 1.00 0.00 C ATOM 276 O ARG A 22 -13.858 -2.157 -10.629 1.00 0.00 O ATOM 277 CB ARG A 22 -14.731 0.464 -8.756 1.00 0.00 C ATOM 278 CG ARG A 22 -16.204 0.049 -8.794 1.00 0.00 C ATOM 279 CD ARG A 22 -16.713 0.112 -10.235 1.00 0.00 C ATOM 280 NE ARG A 22 -18.064 0.741 -10.258 1.00 0.00 N ATOM 281 CZ ARG A 22 -18.377 1.580 -11.206 1.00 0.00 C ATOM 282 NH1 ARG A 22 -18.269 1.222 -12.456 1.00 0.00 N ATOM 283 NH2 ARG A 22 -18.797 2.779 -10.904 1.00 0.00 N ATOM 0 H ARG A 22 -12.448 0.478 -7.684 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.423 -1.611 -8.245 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.546 1.110 -7.898 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.481 1.039 -9.648 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.319 -0.961 -8.400 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.795 0.708 -8.159 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.022 0.687 -10.851 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.760 -0.891 -10.660 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.744 0.515 -9.532 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.940 0.286 -12.692 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.514 1.878 -13.197 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.880 3.059 -9.927 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -19.042 3.435 -11.645 1.00 0.00 H new ATOM 297 N PRO A 23 -12.487 -0.404 -10.638 1.00 0.00 N ATOM 298 CA PRO A 23 -11.960 -0.652 -11.992 1.00 0.00 C ATOM 299 C PRO A 23 -10.909 -1.766 -11.966 1.00 0.00 C ATOM 300 O PRO A 23 -10.843 -2.550 -11.041 1.00 0.00 O ATOM 301 CB PRO A 23 -11.334 0.688 -12.386 1.00 0.00 C ATOM 302 CG PRO A 23 -11.029 1.434 -11.064 1.00 0.00 C ATOM 303 CD PRO A 23 -11.908 0.786 -9.977 1.00 0.00 C ATOM 0 HA PRO A 23 -12.725 -0.980 -12.695 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.423 0.536 -12.965 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.015 1.266 -13.010 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.973 1.351 -10.808 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.252 2.497 -11.159 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.320 0.509 -9.102 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.686 1.469 -9.635 1.00 0.00 H new ATOM 311 N GLY A 24 -10.089 -1.844 -12.981 1.00 0.00 N ATOM 312 CA GLY A 24 -9.047 -2.910 -13.018 1.00 0.00 C ATOM 313 C GLY A 24 -7.773 -2.410 -12.335 1.00 0.00 C ATOM 314 O GLY A 24 -6.717 -2.998 -12.464 1.00 0.00 O ATOM 0 H GLY A 24 -10.096 -1.216 -13.785 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.412 -3.806 -12.517 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.833 -3.187 -14.050 1.00 0.00 H new ATOM 318 N ALA A 25 -7.859 -1.330 -11.608 1.00 0.00 N ATOM 319 CA ALA A 25 -6.649 -0.799 -10.920 1.00 0.00 C ATOM 320 C ALA A 25 -6.228 -1.771 -9.813 1.00 0.00 C ATOM 321 O ALA A 25 -7.054 -2.347 -9.134 1.00 0.00 O ATOM 322 CB ALA A 25 -6.968 0.570 -10.317 1.00 0.00 C ATOM 0 H ALA A 25 -8.714 -0.793 -11.461 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.834 -0.694 -11.636 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.084 0.961 -9.813 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.267 1.256 -11.110 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.781 0.470 -9.598 1.00 0.00 H new ATOM 328 N GLN A 26 -4.948 -1.966 -9.632 1.00 0.00 N ATOM 329 CA GLN A 26 -4.479 -2.909 -8.575 1.00 0.00 C ATOM 330 C GLN A 26 -4.563 -2.237 -7.202 1.00 0.00 C ATOM 331 O GLN A 26 -4.736 -2.889 -6.191 1.00 0.00 O ATOM 332 CB GLN A 26 -3.027 -3.305 -8.858 1.00 0.00 C ATOM 333 CG GLN A 26 -2.945 -4.812 -9.109 1.00 0.00 C ATOM 334 CD GLN A 26 -2.658 -5.067 -10.590 1.00 0.00 C ATOM 335 OE1 GLN A 26 -1.586 -5.515 -10.944 1.00 0.00 O ATOM 336 NE2 GLN A 26 -3.576 -4.798 -11.475 1.00 0.00 N ATOM 0 H GLN A 26 -4.209 -1.514 -10.170 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.112 -3.797 -8.579 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.654 -2.761 -9.726 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.394 -3.032 -8.014 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.160 -5.252 -8.494 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.881 -5.291 -8.821 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.476 -4.422 -11.178 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.394 -4.964 -12.465 1.00 0.00 H new ATOM 345 N CYS A 27 -4.436 -0.940 -7.155 1.00 0.00 N ATOM 346 CA CYS A 27 -4.502 -0.234 -5.844 1.00 0.00 C ATOM 347 C CYS A 27 -5.302 1.058 -5.995 1.00 0.00 C ATOM 348 O CYS A 27 -5.074 1.839 -6.897 1.00 0.00 O ATOM 349 CB CYS A 27 -3.089 0.105 -5.385 1.00 0.00 C ATOM 350 SG CYS A 27 -2.182 0.838 -6.765 1.00 0.00 S ATOM 0 H CYS A 27 -4.290 -0.339 -7.966 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.987 -0.878 -5.111 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.122 0.799 -4.545 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.581 -0.794 -5.036 1.00 0.00 H new ATOM 355 N GLY A 28 -6.237 1.290 -5.120 1.00 0.00 N ATOM 356 CA GLY A 28 -7.045 2.530 -5.214 1.00 0.00 C ATOM 357 C GLY A 28 -6.280 3.685 -4.577 1.00 0.00 C ATOM 358 O GLY A 28 -6.216 4.772 -5.115 1.00 0.00 O ATOM 0 H GLY A 28 -6.475 0.673 -4.344 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.263 2.756 -6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.002 2.392 -4.711 1.00 0.00 H new ATOM 362 N GLU A 29 -5.703 3.463 -3.430 1.00 0.00 N ATOM 363 CA GLU A 29 -4.950 4.556 -2.762 1.00 0.00 C ATOM 364 C GLU A 29 -3.786 3.970 -1.959 1.00 0.00 C ATOM 365 O GLU A 29 -3.745 2.786 -1.682 1.00 0.00 O ATOM 366 CB GLU A 29 -5.896 5.314 -1.832 1.00 0.00 C ATOM 367 CG GLU A 29 -5.294 6.676 -1.488 1.00 0.00 C ATOM 368 CD GLU A 29 -5.011 7.449 -2.777 1.00 0.00 C ATOM 369 OE1 GLU A 29 -5.963 7.836 -3.434 1.00 0.00 O ATOM 370 OE2 GLU A 29 -3.847 7.643 -3.085 1.00 0.00 O ATOM 0 H GLU A 29 -5.721 2.575 -2.929 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.549 5.238 -3.512 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.866 5.444 -2.311 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.065 4.739 -0.921 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.981 7.240 -0.857 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.373 6.545 -0.920 1.00 0.00 H new ATOM 377 N GLY A 30 -2.839 4.786 -1.579 1.00 0.00 N ATOM 378 CA GLY A 30 -1.683 4.271 -0.791 1.00 0.00 C ATOM 379 C GLY A 30 -0.429 5.082 -1.129 1.00 0.00 C ATOM 380 O GLY A 30 -0.483 6.051 -1.860 1.00 0.00 O ATOM 0 H GLY A 30 -2.816 5.786 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.897 4.341 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.518 3.217 -1.015 1.00 0.00 H new ATOM 384 N LEU A 31 0.702 4.688 -0.606 1.00 0.00 N ATOM 385 CA LEU A 31 1.963 5.434 -0.903 1.00 0.00 C ATOM 386 C LEU A 31 2.718 4.714 -2.020 1.00 0.00 C ATOM 387 O LEU A 31 3.384 5.328 -2.831 1.00 0.00 O ATOM 388 CB LEU A 31 2.865 5.510 0.343 1.00 0.00 C ATOM 389 CG LEU A 31 2.223 4.793 1.534 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.185 4.826 2.723 1.00 0.00 C ATOM 391 CD2 LEU A 31 0.922 5.504 1.916 1.00 0.00 C ATOM 0 H LEU A 31 0.809 3.884 0.013 1.00 0.00 H new ATOM 0 HA LEU A 31 1.703 6.448 -1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.833 5.060 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.049 6.553 0.599 1.00 0.00 H new ATOM 0 HG LEU A 31 2.008 3.759 1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.731 4.316 3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.114 4.324 2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.396 5.861 2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.464 4.994 2.764 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.138 6.537 2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.236 5.487 1.069 1.00 0.00 H new ATOM 403 N CYS A 32 2.621 3.415 -2.068 1.00 0.00 N ATOM 404 CA CYS A 32 3.334 2.649 -3.128 1.00 0.00 C ATOM 405 C CYS A 32 2.422 2.482 -4.342 1.00 0.00 C ATOM 406 O CYS A 32 2.784 1.854 -5.317 1.00 0.00 O ATOM 407 CB CYS A 32 3.704 1.270 -2.590 1.00 0.00 C ATOM 408 SG CYS A 32 5.000 0.547 -3.621 1.00 0.00 S ATOM 0 H CYS A 32 2.077 2.849 -1.417 1.00 0.00 H new ATOM 0 HA CYS A 32 4.235 3.189 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.048 1.351 -1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.827 0.623 -2.584 1.00 0.00 H new ATOM 413 N CYS A 33 1.241 3.032 -4.292 1.00 0.00 N ATOM 414 CA CYS A 33 0.315 2.891 -5.446 1.00 0.00 C ATOM 415 C CYS A 33 0.588 3.993 -6.472 1.00 0.00 C ATOM 416 O CYS A 33 0.347 5.158 -6.225 1.00 0.00 O ATOM 417 CB CYS A 33 -1.130 2.989 -4.958 1.00 0.00 C ATOM 418 SG CYS A 33 -2.238 2.814 -6.370 1.00 0.00 S ATOM 0 H CYS A 33 0.879 3.571 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 33 0.474 1.920 -5.916 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.332 2.211 -4.222 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.297 3.946 -4.465 1.00 0.00 H new ATOM 423 N GLU A 34 1.088 3.631 -7.623 1.00 0.00 N ATOM 424 CA GLU A 34 1.376 4.652 -8.671 1.00 0.00 C ATOM 425 C GLU A 34 0.359 4.512 -9.806 1.00 0.00 C ATOM 426 O GLU A 34 0.284 3.489 -10.459 1.00 0.00 O ATOM 427 CB GLU A 34 2.787 4.431 -9.219 1.00 0.00 C ATOM 428 CG GLU A 34 3.200 5.630 -10.074 1.00 0.00 C ATOM 429 CD GLU A 34 3.542 6.813 -9.166 1.00 0.00 C ATOM 430 OE1 GLU A 34 4.250 6.604 -8.194 1.00 0.00 O ATOM 431 OE2 GLU A 34 3.092 7.909 -9.457 1.00 0.00 O ATOM 0 H GLU A 34 1.310 2.670 -7.883 1.00 0.00 H new ATOM 0 HA GLU A 34 1.306 5.651 -8.240 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.490 4.298 -8.397 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.818 3.519 -9.815 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.061 5.371 -10.691 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.392 5.901 -10.753 1.00 0.00 H new ATOM 438 N GLN A 35 -0.426 5.526 -10.046 1.00 0.00 N ATOM 439 CA GLN A 35 -1.438 5.440 -11.137 1.00 0.00 C ATOM 440 C GLN A 35 -2.418 4.308 -10.822 1.00 0.00 C ATOM 441 O GLN A 35 -2.822 3.561 -11.691 1.00 0.00 O ATOM 442 CB GLN A 35 -0.736 5.151 -12.466 1.00 0.00 C ATOM 443 CG GLN A 35 -1.263 6.106 -13.539 1.00 0.00 C ATOM 444 CD GLN A 35 -0.113 6.961 -14.074 1.00 0.00 C ATOM 445 OE1 GLN A 35 0.447 6.668 -15.110 1.00 0.00 O ATOM 446 NE2 GLN A 35 0.266 8.015 -13.405 1.00 0.00 N ATOM 0 H GLN A 35 -0.411 6.409 -9.535 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.977 6.384 -11.212 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.342 5.271 -12.354 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.912 4.118 -12.765 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.718 5.540 -14.352 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.041 6.745 -13.121 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.204 8.262 -12.534 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.032 8.592 -13.753 1.00 0.00 H new ATOM 455 N CYS A 36 -2.797 4.174 -9.580 1.00 0.00 N ATOM 456 CA CYS A 36 -3.744 3.090 -9.198 1.00 0.00 C ATOM 457 C CYS A 36 -3.126 1.728 -9.522 1.00 0.00 C ATOM 458 O CYS A 36 -3.823 0.776 -9.814 1.00 0.00 O ATOM 459 CB CYS A 36 -5.053 3.241 -9.972 1.00 0.00 C ATOM 460 SG CYS A 36 -6.126 4.430 -9.131 1.00 0.00 S ATOM 0 H CYS A 36 -2.490 4.771 -8.812 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.945 3.159 -8.129 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.849 3.577 -10.989 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.554 2.276 -10.050 1.00 0.00 H new ATOM 465 N LYS A 37 -1.827 1.625 -9.477 1.00 0.00 N ATOM 466 CA LYS A 37 -1.174 0.322 -9.788 1.00 0.00 C ATOM 467 C LYS A 37 -0.111 0.013 -8.731 1.00 0.00 C ATOM 468 O LYS A 37 0.398 0.898 -8.071 1.00 0.00 O ATOM 469 CB LYS A 37 -0.519 0.398 -11.168 1.00 0.00 C ATOM 470 CG LYS A 37 -0.874 -0.856 -11.969 1.00 0.00 C ATOM 471 CD LYS A 37 -1.407 -0.451 -13.345 1.00 0.00 C ATOM 472 CE LYS A 37 -2.814 -1.020 -13.537 1.00 0.00 C ATOM 473 NZ LYS A 37 -3.390 -0.504 -14.811 1.00 0.00 N ATOM 0 H LYS A 37 -1.190 2.385 -9.239 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.924 -0.469 -9.785 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.860 1.289 -11.696 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.563 0.483 -11.065 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.006 -1.490 -12.081 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.623 -1.441 -11.435 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.428 0.635 -13.433 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.744 -0.822 -14.127 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.778 -2.109 -13.557 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.450 -0.738 -12.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.347 -0.891 -14.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.438 0.534 -14.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.787 -0.795 -15.607 1.00 0.00 H new ATOM 487 N PHE A 38 0.225 -1.236 -8.560 1.00 0.00 N ATOM 488 CA PHE A 38 1.251 -1.602 -7.543 1.00 0.00 C ATOM 489 C PHE A 38 2.647 -1.326 -8.105 1.00 0.00 C ATOM 490 O PHE A 38 3.038 -1.874 -9.117 1.00 0.00 O ATOM 491 CB PHE A 38 1.132 -3.090 -7.208 1.00 0.00 C ATOM 492 CG PHE A 38 -0.017 -3.315 -6.253 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.207 -2.457 -5.164 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.889 -4.390 -6.459 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.274 -2.674 -4.282 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.954 -4.606 -5.577 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.147 -3.748 -4.489 1.00 0.00 C ATOM 0 H PHE A 38 -0.167 -2.020 -9.081 1.00 0.00 H new ATOM 0 HA PHE A 38 1.092 -1.009 -6.642 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.975 -3.665 -8.121 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.061 -3.446 -6.763 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.468 -1.629 -5.004 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.740 -5.053 -7.299 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.423 -2.012 -3.442 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.627 -5.435 -5.736 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.969 -3.914 -3.809 1.00 0.00 H new ATOM 507 N SER A 39 3.407 -0.488 -7.455 1.00 0.00 N ATOM 508 CA SER A 39 4.778 -0.191 -7.954 1.00 0.00 C ATOM 509 C SER A 39 5.617 -1.478 -7.899 1.00 0.00 C ATOM 510 O SER A 39 5.306 -2.450 -8.558 1.00 0.00 O ATOM 511 CB SER A 39 5.407 0.898 -7.079 1.00 0.00 C ATOM 512 OG SER A 39 4.552 2.033 -7.056 1.00 0.00 O ATOM 0 H SER A 39 3.138 0.003 -6.602 1.00 0.00 H new ATOM 0 HA SER A 39 4.739 0.165 -8.983 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.561 0.524 -6.067 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.387 1.174 -7.469 1.00 0.00 H new ATOM 0 HG SER A 39 4.174 2.140 -6.158 1.00 0.00 H new ATOM 518 N ARG A 40 6.669 -1.504 -7.121 1.00 0.00 N ATOM 519 CA ARG A 40 7.499 -2.739 -7.039 1.00 0.00 C ATOM 520 C ARG A 40 7.931 -2.953 -5.589 1.00 0.00 C ATOM 521 O ARG A 40 8.075 -2.014 -4.835 1.00 0.00 O ATOM 522 CB ARG A 40 8.739 -2.585 -7.922 1.00 0.00 C ATOM 523 CG ARG A 40 8.316 -2.472 -9.388 1.00 0.00 C ATOM 524 CD ARG A 40 9.545 -2.615 -10.289 1.00 0.00 C ATOM 525 NE ARG A 40 10.107 -3.988 -10.150 1.00 0.00 N ATOM 526 CZ ARG A 40 11.124 -4.352 -10.884 1.00 0.00 C ATOM 527 NH1 ARG A 40 12.181 -3.590 -10.960 1.00 0.00 N ATOM 528 NH2 ARG A 40 11.085 -5.481 -11.538 1.00 0.00 N ATOM 0 H ARG A 40 6.986 -0.726 -6.542 1.00 0.00 H new ATOM 0 HA ARG A 40 6.918 -3.595 -7.382 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.301 -1.699 -7.626 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.401 -3.441 -7.789 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.585 -3.245 -9.627 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.833 -1.511 -9.565 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.272 -2.426 -11.327 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.297 -1.874 -10.017 1.00 0.00 H new ATOM 0 HE ARG A 40 9.698 -4.642 -9.483 1.00 0.00 H new ATOM 0 HH11 ARG A 40 12.213 -2.710 -10.446 1.00 0.00 H new ATOM 0 HH12 ARG A 40 12.975 -3.875 -11.533 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.261 -6.078 -11.476 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.879 -5.766 -12.111 1.00 0.00 H new ATOM 542 N ALA A 41 8.141 -4.179 -5.192 1.00 0.00 N ATOM 543 CA ALA A 41 8.563 -4.446 -3.787 1.00 0.00 C ATOM 544 C ALA A 41 9.988 -3.945 -3.588 1.00 0.00 C ATOM 545 O ALA A 41 10.689 -3.646 -4.533 1.00 0.00 O ATOM 546 CB ALA A 41 8.506 -5.949 -3.510 1.00 0.00 C ATOM 0 H ALA A 41 8.039 -5.007 -5.779 1.00 0.00 H new ATOM 0 HA ALA A 41 7.893 -3.929 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.815 -6.142 -2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.487 -6.307 -3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.175 -6.471 -4.194 1.00 0.00 H new ATOM 552 N GLY A 42 10.419 -3.826 -2.363 1.00 0.00 N ATOM 553 CA GLY A 42 11.792 -3.318 -2.119 1.00 0.00 C ATOM 554 C GLY A 42 11.808 -1.840 -2.494 1.00 0.00 C ATOM 555 O GLY A 42 12.826 -1.288 -2.866 1.00 0.00 O ATOM 0 H GLY A 42 9.882 -4.058 -1.527 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.070 -3.451 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.517 -3.872 -2.715 1.00 0.00 H new ATOM 559 N LYS A 43 10.670 -1.199 -2.420 1.00 0.00 N ATOM 560 CA LYS A 43 10.604 0.248 -2.799 1.00 0.00 C ATOM 561 C LYS A 43 10.392 1.105 -1.542 1.00 0.00 C ATOM 562 O LYS A 43 9.388 0.999 -0.873 1.00 0.00 O ATOM 563 CB LYS A 43 9.449 0.440 -3.804 1.00 0.00 C ATOM 564 CG LYS A 43 8.731 1.778 -3.582 1.00 0.00 C ATOM 565 CD LYS A 43 7.611 1.936 -4.612 1.00 0.00 C ATOM 566 CE LYS A 43 8.151 2.656 -5.850 1.00 0.00 C ATOM 567 NZ LYS A 43 7.467 3.972 -5.996 1.00 0.00 N ATOM 0 H LYS A 43 9.788 -1.610 -2.116 1.00 0.00 H new ATOM 0 HA LYS A 43 11.538 0.563 -3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.839 0.399 -4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.736 -0.378 -3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.320 1.819 -2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 43 9.439 2.602 -3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.218 0.958 -4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.784 2.501 -4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.227 2.802 -5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.986 2.047 -6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.833 4.462 -6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.443 3.821 -6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.646 4.552 -5.152 1.00 0.00 H new ATOM 581 N ILE A 44 11.327 1.954 -1.216 1.00 0.00 N ATOM 582 CA ILE A 44 11.162 2.806 -0.001 1.00 0.00 C ATOM 583 C ILE A 44 9.879 3.631 -0.122 1.00 0.00 C ATOM 584 O ILE A 44 9.854 4.676 -0.743 1.00 0.00 O ATOM 585 CB ILE A 44 12.390 3.723 0.150 1.00 0.00 C ATOM 586 CG1 ILE A 44 13.393 3.056 1.091 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.990 5.083 0.741 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.790 2.985 2.495 1.00 0.00 C ATOM 0 H ILE A 44 12.194 2.096 -1.734 1.00 0.00 H new ATOM 0 HA ILE A 44 11.085 2.177 0.886 1.00 0.00 H new ATOM 0 HB ILE A 44 12.828 3.883 -0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.635 2.055 0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.325 3.621 1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.875 5.712 0.838 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.270 5.568 0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.541 4.935 1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 44 13.500 2.510 3.172 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.570 3.993 2.848 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.870 2.402 2.467 1.00 0.00 H new ATOM 600 N CYS A 45 8.821 3.178 0.488 1.00 0.00 N ATOM 601 CA CYS A 45 7.546 3.942 0.434 1.00 0.00 C ATOM 602 C CYS A 45 7.111 4.280 1.859 1.00 0.00 C ATOM 603 O CYS A 45 5.997 4.704 2.095 1.00 0.00 O ATOM 604 CB CYS A 45 6.452 3.129 -0.274 1.00 0.00 C ATOM 605 SG CYS A 45 6.790 1.354 -0.140 1.00 0.00 S ATOM 0 H CYS A 45 8.784 2.310 1.023 1.00 0.00 H new ATOM 0 HA CYS A 45 7.702 4.860 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.481 3.354 0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.400 3.417 -1.324 1.00 0.00 H new ATOM 610 N ARG A 46 7.991 4.110 2.814 1.00 0.00 N ATOM 611 CA ARG A 46 7.631 4.440 4.219 1.00 0.00 C ATOM 612 C ARG A 46 8.899 4.631 5.051 1.00 0.00 C ATOM 613 O ARG A 46 9.610 3.690 5.339 1.00 0.00 O ATOM 614 CB ARG A 46 6.798 3.310 4.826 1.00 0.00 C ATOM 615 CG ARG A 46 5.343 3.764 4.971 1.00 0.00 C ATOM 616 CD ARG A 46 5.211 4.667 6.198 1.00 0.00 C ATOM 617 NE ARG A 46 4.297 4.029 7.189 1.00 0.00 N ATOM 618 CZ ARG A 46 3.689 4.762 8.082 1.00 0.00 C ATOM 619 NH1 ARG A 46 3.145 5.897 7.736 1.00 0.00 N ATOM 620 NH2 ARG A 46 3.625 4.361 9.323 1.00 0.00 N ATOM 0 H ARG A 46 8.939 3.758 2.678 1.00 0.00 H new ATOM 0 HA ARG A 46 7.050 5.362 4.223 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.852 2.425 4.193 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.201 3.030 5.799 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.027 4.300 4.076 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.689 2.898 5.071 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.190 4.835 6.646 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.823 5.642 5.905 1.00 0.00 H new ATOM 0 HE ARG A 46 4.147 3.020 7.169 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.195 6.212 6.767 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.670 6.469 8.435 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.050 3.475 9.595 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.150 4.934 10.020 1.00 0.00 H new ATOM 634 N ILE A 47 9.180 5.840 5.451 1.00 0.00 N ATOM 635 CA ILE A 47 10.394 6.081 6.277 1.00 0.00 C ATOM 636 C ILE A 47 10.076 5.729 7.731 1.00 0.00 C ATOM 637 O ILE A 47 8.928 5.675 8.128 1.00 0.00 O ATOM 638 CB ILE A 47 10.805 7.556 6.169 1.00 0.00 C ATOM 639 CG1 ILE A 47 12.273 7.705 6.570 1.00 0.00 C ATOM 640 CG2 ILE A 47 9.937 8.416 7.092 1.00 0.00 C ATOM 641 CD1 ILE A 47 13.036 8.411 5.450 1.00 0.00 C ATOM 0 H ILE A 47 8.623 6.669 5.242 1.00 0.00 H new ATOM 0 HA ILE A 47 11.218 5.461 5.923 1.00 0.00 H new ATOM 0 HB ILE A 47 10.667 7.888 5.140 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.353 8.276 7.495 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.710 6.725 6.761 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.238 9.460 7.006 1.00 0.00 H new ATOM 0 HG22 ILE A 47 8.890 8.316 6.805 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.064 8.085 8.123 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.083 8.518 5.734 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.967 7.822 4.535 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.603 9.397 5.280 1.00 0.00 H new ATOM 653 N ALA A 48 11.075 5.488 8.530 1.00 0.00 N ATOM 654 CA ALA A 48 10.812 5.139 9.952 1.00 0.00 C ATOM 655 C ALA A 48 11.352 6.244 10.859 1.00 0.00 C ATOM 656 O ALA A 48 12.326 6.900 10.544 1.00 0.00 O ATOM 657 CB ALA A 48 11.506 3.821 10.286 1.00 0.00 C ATOM 0 H ALA A 48 12.059 5.517 8.262 1.00 0.00 H new ATOM 0 HA ALA A 48 9.738 5.036 10.109 1.00 0.00 H new ATOM 0 HB1 ALA A 48 11.315 3.563 11.328 1.00 0.00 H new ATOM 0 HB2 ALA A 48 11.120 3.033 9.640 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.580 3.925 10.129 1.00 0.00 H new ATOM 663 N ARG A 49 10.727 6.458 11.983 1.00 0.00 N ATOM 664 CA ARG A 49 11.202 7.521 12.909 1.00 0.00 C ATOM 665 C ARG A 49 11.877 6.878 14.120 1.00 0.00 C ATOM 666 O ARG A 49 11.313 6.023 14.776 1.00 0.00 O ATOM 667 CB ARG A 49 10.010 8.359 13.377 1.00 0.00 C ATOM 668 CG ARG A 49 9.117 8.693 12.180 1.00 0.00 C ATOM 669 CD ARG A 49 8.808 10.191 12.179 1.00 0.00 C ATOM 670 NE ARG A 49 9.023 10.743 10.812 1.00 0.00 N ATOM 671 CZ ARG A 49 9.033 12.034 10.624 1.00 0.00 C ATOM 672 NH1 ARG A 49 10.136 12.710 10.798 1.00 0.00 N ATOM 673 NH2 ARG A 49 7.941 12.650 10.261 1.00 0.00 N ATOM 0 H ARG A 49 9.907 5.941 12.300 1.00 0.00 H new ATOM 0 HA ARG A 49 11.917 8.161 12.391 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.440 7.812 14.128 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.361 9.277 13.850 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.615 8.412 11.252 1.00 0.00 H new ATOM 0 HG3 ARG A 49 8.191 8.120 12.232 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.778 10.361 12.493 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.449 10.706 12.895 1.00 0.00 H new ATOM 0 HE ARG A 49 9.162 10.112 10.023 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.990 12.229 11.081 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.144 13.719 10.651 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.079 12.122 10.124 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.950 13.659 10.114 1.00 0.00 H new ATOM 687 N GLY A 50 13.078 7.281 14.427 1.00 0.00 N ATOM 688 CA GLY A 50 13.784 6.690 15.598 1.00 0.00 C ATOM 689 C GLY A 50 15.224 6.346 15.211 1.00 0.00 C ATOM 690 O GLY A 50 16.061 7.215 15.065 1.00 0.00 O ATOM 0 H GLY A 50 13.601 7.994 13.918 1.00 0.00 H new ATOM 0 HA2 GLY A 50 13.779 7.393 16.431 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.263 5.793 15.934 1.00 0.00 H new ATOM 694 N ASP A 51 15.520 5.087 15.051 1.00 0.00 N ATOM 695 CA ASP A 51 16.908 4.690 14.679 1.00 0.00 C ATOM 696 C ASP A 51 16.899 3.292 14.058 1.00 0.00 C ATOM 697 O ASP A 51 17.723 2.458 14.374 1.00 0.00 O ATOM 698 CB ASP A 51 17.785 4.678 15.930 1.00 0.00 C ATOM 699 CG ASP A 51 18.784 5.836 15.867 1.00 0.00 C ATOM 700 OD1 ASP A 51 19.854 5.640 15.313 1.00 0.00 O ATOM 701 OD2 ASP A 51 18.462 6.898 16.372 1.00 0.00 O ATOM 0 H ASP A 51 14.862 4.315 15.161 1.00 0.00 H new ATOM 0 HA ASP A 51 17.304 5.404 13.957 1.00 0.00 H new ATOM 0 HB2 ASP A 51 17.165 4.767 16.822 1.00 0.00 H new ATOM 0 HB3 ASP A 51 18.317 3.729 16.005 1.00 0.00 H new ATOM 706 N TRP A 52 15.975 3.028 13.177 1.00 0.00 N ATOM 707 CA TRP A 52 15.923 1.680 12.540 1.00 0.00 C ATOM 708 C TRP A 52 15.856 1.840 11.018 1.00 0.00 C ATOM 709 O TRP A 52 16.038 2.919 10.490 1.00 0.00 O ATOM 710 CB TRP A 52 14.696 0.904 13.037 1.00 0.00 C ATOM 711 CG TRP A 52 13.667 1.850 13.568 1.00 0.00 C ATOM 712 CD1 TRP A 52 12.849 2.606 12.809 1.00 0.00 C ATOM 713 CD2 TRP A 52 13.336 2.152 14.954 1.00 0.00 C ATOM 714 NE1 TRP A 52 12.033 3.356 13.637 1.00 0.00 N ATOM 715 CE2 TRP A 52 12.296 3.110 14.970 1.00 0.00 C ATOM 716 CE3 TRP A 52 13.832 1.691 16.186 1.00 0.00 C ATOM 717 CZ2 TRP A 52 11.766 3.596 16.166 1.00 0.00 C ATOM 718 CZ3 TRP A 52 13.302 2.177 17.393 1.00 0.00 C ATOM 719 CH2 TRP A 52 12.271 3.127 17.383 1.00 0.00 C ATOM 0 H TRP A 52 15.256 3.683 12.871 1.00 0.00 H new ATOM 0 HA TRP A 52 16.820 1.123 12.809 1.00 0.00 H new ATOM 0 HB2 TRP A 52 14.274 0.316 12.222 1.00 0.00 H new ATOM 0 HB3 TRP A 52 14.992 0.202 13.817 1.00 0.00 H new ATOM 0 HD1 TRP A 52 12.833 2.623 11.729 1.00 0.00 H new ATOM 0 HE1 TRP A 52 11.325 4.010 13.304 1.00 0.00 H new ATOM 0 HE3 TRP A 52 14.625 0.959 16.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 10.972 4.328 16.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 13.691 1.817 18.334 1.00 0.00 H new ATOM 0 HH2 TRP A 52 11.867 3.496 18.314 1.00 0.00 H new ATOM 730 N ASN A 53 15.608 0.772 10.309 1.00 0.00 N ATOM 731 CA ASN A 53 15.544 0.861 8.821 1.00 0.00 C ATOM 732 C ASN A 53 14.181 1.402 8.378 1.00 0.00 C ATOM 733 O ASN A 53 13.182 1.224 9.045 1.00 0.00 O ATOM 734 CB ASN A 53 15.756 -0.531 8.223 1.00 0.00 C ATOM 735 CG ASN A 53 14.816 -1.527 8.905 1.00 0.00 C ATOM 736 OD1 ASN A 53 13.730 -1.170 9.316 1.00 0.00 O ATOM 737 ND2 ASN A 53 15.191 -2.769 9.043 1.00 0.00 N ATOM 0 H ASN A 53 15.447 -0.158 10.695 1.00 0.00 H new ATOM 0 HA ASN A 53 16.323 1.539 8.472 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.565 -0.511 7.150 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.792 -0.842 8.357 1.00 0.00 H new ATOM 0 HD21 ASN A 53 14.572 -3.441 9.496 1.00 0.00 H new ATOM 0 HD22 ASN A 53 16.103 -3.068 8.698 1.00 0.00 H new ATOM 744 N ASP A 54 14.139 2.053 7.245 1.00 0.00 N ATOM 745 CA ASP A 54 12.848 2.601 6.736 1.00 0.00 C ATOM 746 C ASP A 54 11.922 1.439 6.368 1.00 0.00 C ATOM 747 O ASP A 54 11.923 0.408 7.010 1.00 0.00 O ATOM 748 CB ASP A 54 13.123 3.455 5.494 1.00 0.00 C ATOM 749 CG ASP A 54 14.148 4.538 5.835 1.00 0.00 C ATOM 750 OD1 ASP A 54 14.792 4.414 6.862 1.00 0.00 O ATOM 751 OD2 ASP A 54 14.269 5.474 5.061 1.00 0.00 O ATOM 0 H ASP A 54 14.947 2.229 6.648 1.00 0.00 H new ATOM 0 HA ASP A 54 12.374 3.215 7.502 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.496 2.828 4.684 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.198 3.913 5.142 1.00 0.00 H new ATOM 756 N ASP A 55 11.138 1.588 5.336 1.00 0.00 N ATOM 757 CA ASP A 55 10.224 0.487 4.930 1.00 0.00 C ATOM 758 C ASP A 55 10.278 0.327 3.410 1.00 0.00 C ATOM 759 O ASP A 55 10.392 1.291 2.680 1.00 0.00 O ATOM 760 CB ASP A 55 8.796 0.819 5.361 1.00 0.00 C ATOM 761 CG ASP A 55 8.646 0.568 6.862 1.00 0.00 C ATOM 762 OD1 ASP A 55 8.804 -0.571 7.271 1.00 0.00 O ATOM 763 OD2 ASP A 55 8.375 1.518 7.579 1.00 0.00 O ATOM 0 H ASP A 55 11.092 2.426 4.757 1.00 0.00 H new ATOM 0 HA ASP A 55 10.534 -0.442 5.408 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.568 1.860 5.131 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.085 0.206 4.806 1.00 0.00 H new ATOM 768 N ARG A 56 10.208 -0.882 2.927 1.00 0.00 N ATOM 769 CA ARG A 56 10.268 -1.096 1.454 1.00 0.00 C ATOM 770 C ARG A 56 8.932 -1.623 0.942 1.00 0.00 C ATOM 771 O ARG A 56 8.308 -2.473 1.545 1.00 0.00 O ATOM 772 CB ARG A 56 11.369 -2.105 1.133 1.00 0.00 C ATOM 773 CG ARG A 56 12.641 -1.730 1.896 1.00 0.00 C ATOM 774 CD ARG A 56 13.859 -1.972 1.003 1.00 0.00 C ATOM 775 NE ARG A 56 15.106 -1.786 1.799 1.00 0.00 N ATOM 776 CZ ARG A 56 15.506 -2.724 2.614 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.169 -3.750 2.154 1.00 0.00 N ATOM 778 NH2 ARG A 56 15.242 -2.635 3.889 1.00 0.00 N ATOM 0 H ARG A 56 10.112 -1.729 3.487 1.00 0.00 H new ATOM 0 HA ARG A 56 10.484 -0.146 0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.049 -3.109 1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.565 -2.117 0.061 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.601 -0.684 2.200 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.720 -2.324 2.807 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.826 -2.980 0.590 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.847 -1.282 0.159 1.00 0.00 H new ATOM 0 HE ARG A 56 15.646 -0.926 1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.375 -3.819 1.157 1.00 0.00 H new ATOM 0 HH12 ARG A 56 16.481 -4.483 2.791 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.724 -1.833 4.248 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.554 -3.367 4.527 1.00 0.00 H new ATOM 792 N CYS A 57 8.499 -1.125 -0.181 1.00 0.00 N ATOM 793 CA CYS A 57 7.220 -1.588 -0.761 1.00 0.00 C ATOM 794 C CYS A 57 7.231 -3.103 -0.778 1.00 0.00 C ATOM 795 O CYS A 57 8.241 -3.710 -1.084 1.00 0.00 O ATOM 796 CB CYS A 57 7.097 -1.084 -2.195 1.00 0.00 C ATOM 797 SG CYS A 57 5.380 -1.229 -2.744 1.00 0.00 S ATOM 0 H CYS A 57 8.985 -0.410 -0.723 1.00 0.00 H new ATOM 0 HA CYS A 57 6.384 -1.212 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.422 -0.045 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.749 -1.661 -2.851 1.00 0.00 H new ATOM 802 N THR A 58 6.121 -3.707 -0.455 1.00 0.00 N ATOM 803 CA THR A 58 6.043 -5.190 -0.445 1.00 0.00 C ATOM 804 C THR A 58 5.882 -5.701 -1.880 1.00 0.00 C ATOM 805 O THR A 58 6.027 -6.877 -2.150 1.00 0.00 O ATOM 806 CB THR A 58 4.843 -5.621 0.398 1.00 0.00 C ATOM 807 OG1 THR A 58 4.278 -4.479 1.030 1.00 0.00 O ATOM 808 CG2 THR A 58 5.299 -6.620 1.461 1.00 0.00 C ATOM 0 H THR A 58 5.258 -3.230 -0.195 1.00 0.00 H new ATOM 0 HA THR A 58 6.955 -5.607 -0.018 1.00 0.00 H new ATOM 0 HB THR A 58 4.096 -6.090 -0.242 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.507 -4.752 1.570 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.443 -6.927 2.062 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.735 -7.494 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.045 -6.152 2.104 1.00 0.00 H new ATOM 816 N GLY A 59 5.587 -4.825 -2.801 1.00 0.00 N ATOM 817 CA GLY A 59 5.421 -5.258 -4.217 1.00 0.00 C ATOM 818 C GLY A 59 3.950 -5.578 -4.488 1.00 0.00 C ATOM 819 O GLY A 59 3.367 -5.103 -5.442 1.00 0.00 O ATOM 0 H GLY A 59 5.454 -3.828 -2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.762 -4.472 -4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.037 -6.136 -4.414 1.00 0.00 H new ATOM 823 N GLN A 60 3.345 -6.381 -3.656 1.00 0.00 N ATOM 824 CA GLN A 60 1.913 -6.731 -3.869 1.00 0.00 C ATOM 825 C GLN A 60 1.032 -5.854 -2.979 1.00 0.00 C ATOM 826 O GLN A 60 -0.163 -6.051 -2.886 1.00 0.00 O ATOM 827 CB GLN A 60 1.691 -8.203 -3.512 1.00 0.00 C ATOM 828 CG GLN A 60 2.250 -9.090 -4.627 1.00 0.00 C ATOM 829 CD GLN A 60 1.370 -10.330 -4.781 1.00 0.00 C ATOM 830 OE1 GLN A 60 0.661 -10.703 -3.867 1.00 0.00 O ATOM 831 NE2 GLN A 60 1.385 -10.992 -5.906 1.00 0.00 N ATOM 0 H GLN A 60 3.780 -6.809 -2.839 1.00 0.00 H new ATOM 0 HA GLN A 60 1.651 -6.564 -4.914 1.00 0.00 H new ATOM 0 HB2 GLN A 60 2.181 -8.437 -2.567 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.627 -8.399 -3.376 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.283 -8.536 -5.565 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.273 -9.384 -4.394 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.980 -10.680 -6.674 1.00 0.00 H new ATOM 0 HE22 GLN A 60 0.802 -11.822 -6.017 1.00 0.00 H new ATOM 840 N SER A 61 1.610 -4.886 -2.322 1.00 0.00 N ATOM 841 CA SER A 61 0.798 -3.999 -1.440 1.00 0.00 C ATOM 842 C SER A 61 0.926 -2.549 -1.911 1.00 0.00 C ATOM 843 O SER A 61 1.942 -2.146 -2.442 1.00 0.00 O ATOM 844 CB SER A 61 1.298 -4.115 0.001 1.00 0.00 C ATOM 845 OG SER A 61 1.201 -5.467 0.425 1.00 0.00 O ATOM 0 H SER A 61 2.606 -4.671 -2.357 1.00 0.00 H new ATOM 0 HA SER A 61 -0.248 -4.303 -1.487 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.331 -3.774 0.068 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.708 -3.474 0.655 1.00 0.00 H new ATOM 0 HG SER A 61 1.522 -5.544 1.348 1.00 0.00 H new ATOM 851 N ALA A 62 -0.098 -1.762 -1.721 1.00 0.00 N ATOM 852 CA ALA A 62 -0.035 -0.338 -2.157 1.00 0.00 C ATOM 853 C ALA A 62 0.517 0.518 -1.018 1.00 0.00 C ATOM 854 O ALA A 62 1.437 1.289 -1.197 1.00 0.00 O ATOM 855 CB ALA A 62 -1.437 0.148 -2.527 1.00 0.00 C ATOM 0 H ALA A 62 -0.975 -2.044 -1.283 1.00 0.00 H new ATOM 0 HA ALA A 62 0.618 -0.254 -3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.389 1.189 -2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.831 -0.462 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.092 0.064 -1.660 1.00 0.00 H new ATOM 861 N ASP A 63 -0.037 0.390 0.155 1.00 0.00 N ATOM 862 CA ASP A 63 0.466 1.199 1.299 1.00 0.00 C ATOM 863 C ASP A 63 1.714 0.530 1.873 1.00 0.00 C ATOM 864 O ASP A 63 1.668 -0.581 2.361 1.00 0.00 O ATOM 865 CB ASP A 63 -0.608 1.298 2.386 1.00 0.00 C ATOM 866 CG ASP A 63 -1.997 1.205 1.752 1.00 0.00 C ATOM 867 OD1 ASP A 63 -2.430 0.097 1.481 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.604 2.244 1.548 1.00 0.00 O ATOM 0 H ASP A 63 -0.813 -0.237 0.370 1.00 0.00 H new ATOM 0 HA ASP A 63 0.710 2.203 0.952 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.476 0.498 3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.507 2.240 2.925 1.00 0.00 H new ATOM 873 N CYS A 64 2.829 1.199 1.813 1.00 0.00 N ATOM 874 CA CYS A 64 4.087 0.613 2.350 1.00 0.00 C ATOM 875 C CYS A 64 3.847 0.086 3.760 1.00 0.00 C ATOM 876 O CYS A 64 3.174 0.714 4.554 1.00 0.00 O ATOM 877 CB CYS A 64 5.168 1.694 2.375 1.00 0.00 C ATOM 878 SG CYS A 64 6.746 0.992 1.843 1.00 0.00 S ATOM 0 H CYS A 64 2.924 2.132 1.413 1.00 0.00 H new ATOM 0 HA CYS A 64 4.410 -0.212 1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 64 4.887 2.518 1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.262 2.104 3.380 1.00 0.00 H new ATOM 883 N PRO A 65 4.414 -1.062 4.025 1.00 0.00 N ATOM 884 CA PRO A 65 4.290 -1.717 5.330 1.00 0.00 C ATOM 885 C PRO A 65 5.160 -1.005 6.368 1.00 0.00 C ATOM 886 O PRO A 65 6.309 -0.692 6.123 1.00 0.00 O ATOM 887 CB PRO A 65 4.785 -3.138 5.059 1.00 0.00 C ATOM 888 CG PRO A 65 5.661 -3.076 3.794 1.00 0.00 C ATOM 889 CD PRO A 65 5.238 -1.809 3.045 1.00 0.00 C ATOM 0 HA PRO A 65 3.278 -1.699 5.734 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.358 -3.515 5.906 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.945 -3.818 4.914 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.719 -3.040 4.054 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.515 -3.961 3.175 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.103 -1.227 2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.668 -2.049 2.147 1.00 0.00 H new ATOM 897 N ARG A 66 4.615 -0.733 7.522 1.00 0.00 N ATOM 898 CA ARG A 66 5.399 -0.025 8.574 1.00 0.00 C ATOM 899 C ARG A 66 6.095 -1.036 9.487 1.00 0.00 C ATOM 900 O ARG A 66 5.635 -2.146 9.674 1.00 0.00 O ATOM 901 CB ARG A 66 4.452 0.840 9.410 1.00 0.00 C ATOM 902 CG ARG A 66 3.193 0.036 9.747 1.00 0.00 C ATOM 903 CD ARG A 66 2.839 0.229 11.224 1.00 0.00 C ATOM 904 NE ARG A 66 1.367 0.421 11.362 1.00 0.00 N ATOM 905 CZ ARG A 66 0.630 -0.519 11.889 1.00 0.00 C ATOM 906 NH1 ARG A 66 1.062 -1.180 12.927 1.00 0.00 N ATOM 907 NH2 ARG A 66 -0.538 -0.796 11.379 1.00 0.00 N ATOM 0 H ARG A 66 3.658 -0.971 7.783 1.00 0.00 H new ATOM 0 HA ARG A 66 6.153 0.600 8.096 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.948 1.161 10.326 1.00 0.00 H new ATOM 0 HB3 ARG A 66 4.184 1.742 8.860 1.00 0.00 H new ATOM 0 HG2 ARG A 66 2.363 0.360 9.119 1.00 0.00 H new ATOM 0 HG3 ARG A 66 3.358 -1.021 9.537 1.00 0.00 H new ATOM 0 HD2 ARG A 66 3.159 -0.638 11.802 1.00 0.00 H new ATOM 0 HD3 ARG A 66 3.368 1.093 11.626 1.00 0.00 H new ATOM 0 HE ARG A 66 0.935 1.288 11.044 1.00 0.00 H new ATOM 0 HH11 ARG A 66 1.975 -0.962 13.326 1.00 0.00 H new ATOM 0 HH12 ARG A 66 0.487 -1.915 13.339 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -0.876 -0.278 10.568 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.113 -1.531 11.791 1.00 0.00 H new