USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 444 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 33 ASN :FLIP amide:sc= -2.48! C(o=-44!,f=-32!) USER MOD Set 1.2: A 36 TYR OH : rot -149:sc= -0.162 USER MOD Set 1.3: A 53 HIS : no HD1:sc= -29! C(o=-32!,f=-35!) USER MOD Set 2.1: A 42 CYS SG : rot 160:sc= -68! USER MOD Set 2.2: A 44 ASN : amide:sc= -15.7! C(o=-2.4e+02!,f=-4e+02!) USER MOD Set 2.3: A 47 CYS SG : rot -100:sc= -47.3! USER MOD Set 2.4: A 69 CYS SG : rot 142:sc= -62.8! USER MOD Set 2.5: A 73 CYS SG : rot -152:sc= -46.6! USER MOD Set 3.1: A 29 CYS SG : rot -124:sc= -37.9! USER MOD Set 3.2: A 31 CYS SG : rot 33:sc= -39.6! USER MOD Set 3.3: A 56 CYS SG : rot -112:sc= -40! USER MOD Single : A 24 GLN : amide:sc= -0.306 X(o=-0.31,f=-0.3) USER MOD Single : A 28 TYR OH : rot 16:sc= 1.28 USER MOD Single : A 35 SER OG : rot 31:sc= -2.45! USER MOD Single : A 39 MET CE :methyl -111:sc= -7.8! (180deg=-10!) USER MOD Single : A 54 TYR OH : rot 58:sc= 0.908 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.0832 X(o=-0.083,f=-0.22) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.101 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.532 K(o=-0.53,f=-1.3) USER MOD Single : A 79 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.45) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -15.581 9.014 1.735 1.00 25.00 N ATOM 2 CA GLN A 24 -14.403 9.685 1.196 1.00 25.00 C ATOM 3 C GLN A 24 -14.025 9.063 -0.147 1.00 25.00 C ATOM 4 O GLN A 24 -13.902 7.843 -0.261 1.00 25.00 O ATOM 5 CB GLN A 24 -13.229 9.565 2.173 1.00 50.00 C ATOM 6 CG GLN A 24 -12.070 10.451 1.702 1.00 50.00 C ATOM 7 CD GLN A 24 -12.452 11.926 1.814 1.00 50.00 C ATOM 8 OE1 GLN A 24 -12.702 12.422 2.912 1.00 50.00 O ATOM 9 NE2 GLN A 24 -12.511 12.659 0.735 1.00 50.00 N ATOM 0 HA GLN A 24 -14.633 10.741 1.053 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -13.544 9.863 3.173 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -12.902 8.527 2.238 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -11.183 10.251 2.303 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -11.816 10.211 0.669 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -12.303 12.246 -0.174 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -12.765 13.645 0.801 1.00 50.00 H new ATOM 18 N GLU A 25 -13.860 9.907 -1.164 1.00 50.00 N ATOM 19 CA GLU A 25 -13.512 9.431 -2.499 1.00 50.00 C ATOM 20 C GLU A 25 -12.198 10.056 -2.968 1.00 50.00 C ATOM 21 O GLU A 25 -12.166 11.217 -3.377 1.00 50.00 O ATOM 22 CB GLU A 25 -14.643 9.784 -3.473 1.00 50.00 C ATOM 23 CG GLU A 25 -15.862 8.898 -3.179 1.00 50.00 C ATOM 24 CD GLU A 25 -16.893 8.996 -4.307 1.00 50.00 C ATOM 25 OE1 GLU A 25 -16.706 9.809 -5.199 1.00 50.00 O ATOM 26 OE2 GLU A 25 -17.861 8.254 -4.258 1.00 50.00 O ATOM 0 H GLU A 25 -13.961 10.919 -1.089 1.00 50.00 H new ATOM 0 HA GLU A 25 -13.382 8.349 -2.469 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -14.911 10.836 -3.371 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -14.312 9.637 -4.501 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -15.544 7.862 -3.061 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -16.318 9.201 -2.237 1.00 50.00 H new ATOM 33 N GLU A 26 -11.114 9.279 -2.898 1.00 12.50 N ATOM 34 CA GLU A 26 -9.798 9.772 -3.309 1.00 12.50 C ATOM 35 C GLU A 26 -8.979 8.660 -3.975 1.00 12.50 C ATOM 36 O GLU A 26 -8.653 7.658 -3.335 1.00 12.50 O ATOM 37 CB GLU A 26 -9.035 10.293 -2.083 1.00 12.50 C ATOM 38 CG GLU A 26 -9.826 11.423 -1.410 1.00 12.50 C ATOM 39 CD GLU A 26 -9.018 12.036 -0.262 1.00 50.00 C ATOM 40 OE1 GLU A 26 -7.860 11.679 -0.109 1.00 50.00 O ATOM 41 OE2 GLU A 26 -9.573 12.857 0.449 1.00 50.00 O ATOM 0 H GLU A 26 -11.121 8.315 -2.564 1.00 12.50 H new ATOM 0 HA GLU A 26 -9.946 10.578 -4.028 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -8.872 9.481 -1.374 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -8.052 10.656 -2.384 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -10.067 12.192 -2.143 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -10.772 11.036 -1.031 1.00 12.50 H new ATOM 48 N VAL A 27 -8.635 8.848 -5.255 1.00 12.50 N ATOM 49 CA VAL A 27 -7.836 7.855 -5.979 1.00 12.50 C ATOM 50 C VAL A 27 -6.458 7.751 -5.336 1.00 12.50 C ATOM 51 O VAL A 27 -5.789 8.765 -5.135 1.00 12.50 O ATOM 52 CB VAL A 27 -7.704 8.254 -7.454 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.780 7.272 -8.179 1.00 16.66 C ATOM 54 CG2 VAL A 27 -9.084 8.225 -8.113 1.00 16.66 C ATOM 0 H VAL A 27 -8.894 9.668 -5.804 1.00 12.50 H new ATOM 0 HA VAL A 27 -8.332 6.886 -5.928 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.284 9.258 -7.517 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.691 7.562 -9.226 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.795 7.288 -7.713 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -7.196 6.266 -8.115 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.993 8.508 -9.162 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.499 7.220 -8.044 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.745 8.926 -7.604 1.00 16.66 H new ATOM 64 N TYR A 28 -6.053 6.528 -4.985 1.00 12.50 N ATOM 65 CA TYR A 28 -4.767 6.317 -4.320 1.00 12.50 C ATOM 66 C TYR A 28 -3.795 5.476 -5.170 1.00 12.50 C ATOM 67 O TYR A 28 -3.024 6.027 -5.956 1.00 12.50 O ATOM 68 CB TYR A 28 -5.012 5.633 -2.963 1.00 12.50 C ATOM 69 CG TYR A 28 -5.568 6.618 -1.930 1.00 12.50 C ATOM 70 CD1 TYR A 28 -5.590 8.003 -2.179 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.068 6.133 -0.710 1.00 12.50 C ATOM 72 CE1 TYR A 28 -6.102 8.883 -1.218 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.577 7.019 0.247 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.598 8.390 -0.009 1.00 12.50 C ATOM 75 OH TYR A 28 -7.104 9.259 0.932 1.00 12.50 O ATOM 0 H TYR A 28 -6.591 5.677 -5.148 1.00 12.50 H new ATOM 0 HA TYR A 28 -4.298 7.291 -4.177 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.711 4.806 -3.092 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -4.079 5.207 -2.595 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -5.211 8.388 -3.114 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.060 5.072 -0.509 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -6.113 9.945 -1.412 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -6.954 6.640 1.185 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.279 10.128 0.514 1.00 12.50 H new ATOM 85 N CYS A 29 -3.807 4.152 -4.972 1.00 12.50 N ATOM 86 CA CYS A 29 -2.891 3.247 -5.691 1.00 12.50 C ATOM 87 C CYS A 29 -2.913 3.469 -7.207 1.00 12.50 C ATOM 88 O CYS A 29 -3.818 4.111 -7.741 1.00 12.50 O ATOM 89 CB CYS A 29 -3.228 1.781 -5.351 1.00 12.50 C ATOM 90 SG CYS A 29 -4.137 0.953 -6.705 1.00 12.50 S ATOM 0 H CYS A 29 -4.437 3.681 -4.323 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.879 3.475 -5.357 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.307 1.236 -5.147 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.826 1.749 -4.440 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.260 0.482 -6.249 1.00 12.50 H new ATOM 95 N PHE A 30 -1.895 2.919 -7.887 1.00 12.50 N ATOM 96 CA PHE A 30 -1.778 3.038 -9.347 1.00 12.50 C ATOM 97 C PHE A 30 -3.034 2.501 -10.031 1.00 12.50 C ATOM 98 O PHE A 30 -3.169 2.548 -11.251 1.00 12.50 O ATOM 99 CB PHE A 30 -0.552 2.259 -9.836 1.00 16.66 C ATOM 100 CG PHE A 30 -0.303 2.570 -11.295 1.00 16.66 C ATOM 101 CD1 PHE A 30 0.266 3.796 -11.660 1.00 16.66 C ATOM 102 CD2 PHE A 30 -0.646 1.636 -12.281 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.494 4.087 -13.010 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.418 1.928 -13.631 1.00 50.00 C ATOM 105 CZ PHE A 30 0.151 3.154 -13.995 1.00 50.00 C ATOM 0 H PHE A 30 -1.142 2.388 -7.449 1.00 12.50 H new ATOM 0 HA PHE A 30 -1.664 4.092 -9.601 1.00 12.50 H new ATOM 0 HB2 PHE A 30 0.322 2.526 -9.242 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.712 1.189 -9.704 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.529 4.517 -10.900 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.086 0.691 -12.000 1.00 16.66 H new ATOM 0 HE1 PHE A 30 0.935 5.032 -13.292 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -0.681 1.208 -14.391 1.00 50.00 H new ATOM 0 HZ PHE A 30 0.325 3.380 -15.037 1.00 50.00 H new ATOM 115 N CYS A 31 -3.946 2.014 -9.212 1.00 12.50 N ATOM 116 CA CYS A 31 -5.219 1.481 -9.668 1.00 12.50 C ATOM 117 C CYS A 31 -6.006 2.570 -10.384 1.00 12.50 C ATOM 118 O CYS A 31 -6.821 2.294 -11.265 1.00 12.50 O ATOM 119 CB CYS A 31 -5.979 1.019 -8.443 1.00 12.50 C ATOM 120 SG CYS A 31 -4.772 0.530 -7.161 1.00 12.50 S ATOM 0 H CYS A 31 -3.824 1.976 -8.200 1.00 12.50 H new ATOM 0 HA CYS A 31 -5.067 0.655 -10.362 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.622 1.818 -8.073 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -6.627 0.179 -8.694 1.00 12.50 H new ATOM 0 HG CYS A 31 -3.714 1.280 -7.252 1.00 12.50 H new ATOM 125 N ARG A 32 -5.718 3.810 -9.996 1.00 12.50 N ATOM 126 CA ARG A 32 -6.346 4.995 -10.583 1.00 12.50 C ATOM 127 C ARG A 32 -7.811 5.153 -10.169 1.00 12.50 C ATOM 128 O ARG A 32 -8.552 5.930 -10.783 1.00 12.50 O ATOM 129 CB ARG A 32 -6.211 4.969 -12.107 1.00 12.50 C ATOM 130 CG ARG A 32 -4.724 5.026 -12.485 1.00 12.50 C ATOM 131 CD ARG A 32 -4.577 5.235 -13.994 1.00 50.00 C ATOM 132 NE ARG A 32 -4.959 6.597 -14.351 1.00 50.00 N ATOM 133 CZ ARG A 32 -4.656 7.104 -15.541 1.00 50.00 C ATOM 134 NH1 ARG A 32 -4.007 6.381 -16.414 1.00 50.00 N ATOM 135 NH2 ARG A 32 -5.009 8.323 -15.840 1.00 50.00 N ATOM 0 H ARG A 32 -5.041 4.024 -9.264 1.00 12.50 H new ATOM 0 HA ARG A 32 -5.817 5.865 -10.193 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -6.666 4.063 -12.509 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -6.742 5.814 -12.545 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -4.234 5.838 -11.947 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -4.229 4.102 -12.187 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -3.547 5.047 -14.296 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -5.202 4.521 -14.530 1.00 50.00 H new ATOM 0 HE ARG A 32 -5.467 7.169 -13.676 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -3.732 5.426 -16.182 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -3.775 6.771 -17.327 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -5.518 8.888 -15.160 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -4.776 8.712 -16.754 1.00 50.00 H new ATOM 149 N ASN A 33 -8.217 4.451 -9.106 1.00 12.50 N ATOM 150 CA ASN A 33 -9.587 4.569 -8.600 1.00 12.50 C ATOM 151 C ASN A 33 -9.585 4.860 -7.085 1.00 12.50 C ATOM 152 O ASN A 33 -8.602 4.608 -6.385 1.00 12.50 O ATOM 153 CB ASN A 33 -10.441 3.332 -8.940 1.00 12.50 C ATOM 154 CG ASN A 33 -9.656 2.031 -8.814 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.571 1.990 -8.106 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -10.053 1.015 -9.382 1.00 50.00 N flip ATOM 0 H ASN A 33 -7.625 3.804 -8.586 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.052 5.415 -9.107 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -11.305 3.297 -8.277 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.823 3.426 -9.957 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -10.906 1.043 -9.940 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -9.529 0.144 -9.295 1.00 50.00 H new ATOM 163 N VAL A 34 -10.687 5.459 -6.629 1.00 12.50 N ATOM 164 CA VAL A 34 -10.869 5.897 -5.237 1.00 12.50 C ATOM 165 C VAL A 34 -10.340 4.920 -4.169 1.00 12.50 C ATOM 166 O VAL A 34 -9.997 3.771 -4.451 1.00 12.50 O ATOM 167 CB VAL A 34 -12.360 6.204 -5.029 1.00 12.50 C ATOM 168 CG1 VAL A 34 -12.773 5.970 -3.578 1.00 12.50 C ATOM 169 CG2 VAL A 34 -12.621 7.669 -5.395 1.00 12.50 C ATOM 0 H VAL A 34 -11.492 5.658 -7.223 1.00 12.50 H new ATOM 0 HA VAL A 34 -10.257 6.787 -5.093 1.00 12.50 H new ATOM 0 HB VAL A 34 -12.944 5.539 -5.665 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -13.833 6.195 -3.461 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.592 4.929 -3.311 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -12.190 6.619 -2.925 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -13.677 7.897 -5.251 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -12.019 8.316 -4.757 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -12.353 7.837 -6.438 1.00 12.50 H new ATOM 179 N SER A 35 -10.264 5.436 -2.933 1.00 12.50 N ATOM 180 CA SER A 35 -9.755 4.686 -1.775 1.00 12.50 C ATOM 181 C SER A 35 -10.837 3.848 -1.081 1.00 12.50 C ATOM 182 O SER A 35 -11.177 4.094 0.077 1.00 12.50 O ATOM 183 CB SER A 35 -9.173 5.697 -0.782 1.00 12.50 C ATOM 184 OG SER A 35 -8.756 5.037 0.405 1.00 12.50 O ATOM 0 H SER A 35 -10.555 6.387 -2.708 1.00 12.50 H new ATOM 0 HA SER A 35 -8.999 3.984 -2.127 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.328 6.216 -1.234 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.920 6.453 -0.542 1.00 12.50 H new ATOM 0 HG SER A 35 -8.465 4.127 0.188 1.00 12.50 H new ATOM 190 N TYR A 36 -11.344 2.851 -1.800 1.00 12.50 N ATOM 191 CA TYR A 36 -12.380 1.916 -1.298 1.00 12.50 C ATOM 192 C TYR A 36 -12.415 1.794 0.243 1.00 12.50 C ATOM 193 O TYR A 36 -13.030 2.626 0.913 1.00 12.50 O ATOM 194 CB TYR A 36 -12.169 0.523 -1.947 1.00 12.50 C ATOM 195 CG TYR A 36 -11.088 0.617 -3.011 1.00 12.50 C ATOM 196 CD1 TYR A 36 -9.803 1.083 -2.683 1.00 12.50 C ATOM 197 CD2 TYR A 36 -11.389 0.278 -4.332 1.00 12.50 C ATOM 198 CE1 TYR A 36 -8.829 1.207 -3.678 1.00 12.50 C ATOM 199 CE2 TYR A 36 -10.416 0.407 -5.325 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.136 0.874 -5.000 1.00 12.50 C ATOM 201 OH TYR A 36 -8.179 1.010 -5.981 1.00 12.50 O ATOM 0 H TYR A 36 -11.053 2.656 -2.758 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.347 2.329 -1.584 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -11.884 -0.204 -1.187 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.101 0.172 -2.390 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -9.568 1.345 -1.662 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -12.374 -0.084 -4.585 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -7.840 1.560 -3.425 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -10.651 0.146 -6.346 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.612 1.229 -6.832 1.00 12.50 H new ATOM 211 N GLY A 37 -11.792 0.743 0.801 1.00 16.66 N ATOM 212 CA GLY A 37 -11.807 0.532 2.262 1.00 16.66 C ATOM 213 C GLY A 37 -10.480 -0.036 2.775 1.00 16.66 C ATOM 214 O GLY A 37 -9.561 0.723 3.090 1.00 16.66 O ATOM 0 H GLY A 37 -11.279 0.036 0.275 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.014 1.478 2.763 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.617 -0.150 2.521 1.00 16.66 H new ATOM 218 N PRO A 38 -10.368 -1.353 2.872 1.00 12.50 N ATOM 219 CA PRO A 38 -9.121 -2.026 3.354 1.00 12.50 C ATOM 220 C PRO A 38 -7.904 -1.558 2.564 1.00 12.50 C ATOM 221 O PRO A 38 -7.570 -2.121 1.520 1.00 12.50 O ATOM 222 CB PRO A 38 -9.387 -3.519 3.126 1.00 50.00 C ATOM 223 CG PRO A 38 -10.871 -3.661 3.066 1.00 50.00 C ATOM 224 CD PRO A 38 -11.419 -2.332 2.538 1.00 50.00 C ATOM 0 HA PRO A 38 -8.901 -1.797 4.397 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.923 -3.862 2.201 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.969 -4.119 3.934 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.155 -4.484 2.411 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.279 -3.883 4.052 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.599 -2.373 1.464 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.367 -2.076 3.010 1.00 50.00 H new ATOM 232 N MET A 39 -7.271 -0.500 3.057 1.00 12.50 N ATOM 233 CA MET A 39 -6.118 0.068 2.377 1.00 12.50 C ATOM 234 C MET A 39 -4.894 0.126 3.284 1.00 12.50 C ATOM 235 O MET A 39 -4.949 -0.239 4.459 1.00 12.50 O ATOM 236 CB MET A 39 -6.474 1.472 1.882 1.00 12.50 C ATOM 237 CG MET A 39 -7.564 1.360 0.815 1.00 12.50 C ATOM 238 SD MET A 39 -7.693 2.911 -0.104 1.00 12.50 S ATOM 239 CE MET A 39 -6.145 2.773 -1.023 1.00 12.50 C ATOM 0 H MET A 39 -7.536 -0.023 3.919 1.00 12.50 H new ATOM 0 HA MET A 39 -5.864 -0.576 1.535 1.00 12.50 H new ATOM 0 HB2 MET A 39 -6.821 2.088 2.712 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.592 1.961 1.469 1.00 12.50 H new ATOM 0 HG2 MET A 39 -7.333 0.542 0.133 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.520 1.125 1.283 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.441 3.525 -0.665 1.00 12.50 H new ATOM 0 HE2 MET A 39 -5.721 1.780 -0.875 1.00 12.50 H new ATOM 0 HE3 MET A 39 -6.337 2.931 -2.084 1.00 12.50 H new ATOM 249 N VAL A 40 -3.787 0.585 2.709 1.00 12.50 N ATOM 250 CA VAL A 40 -2.526 0.699 3.432 1.00 12.50 C ATOM 251 C VAL A 40 -1.624 1.708 2.729 1.00 12.50 C ATOM 252 O VAL A 40 -1.732 1.909 1.519 1.00 12.50 O ATOM 253 CB VAL A 40 -1.831 -0.665 3.484 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.511 -1.130 2.058 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.531 -0.557 4.294 1.00 12.50 C ATOM 0 H VAL A 40 -3.739 0.886 1.736 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.725 1.037 4.449 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.492 -1.387 3.963 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.016 -2.101 2.094 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.436 -1.215 1.487 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.853 -0.405 1.578 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -0.041 -1.530 4.327 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.133 0.167 3.822 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.760 -0.231 5.309 1.00 12.50 H new ATOM 265 N ALA A 41 -0.736 2.339 3.489 1.00 12.50 N ATOM 266 CA ALA A 41 0.178 3.323 2.920 1.00 12.50 C ATOM 267 C ALA A 41 1.554 2.706 2.683 1.00 12.50 C ATOM 268 O ALA A 41 2.058 1.964 3.525 1.00 12.50 O ATOM 269 CB ALA A 41 0.302 4.519 3.867 1.00 50.00 C ATOM 0 H ALA A 41 -0.629 2.189 4.492 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.221 3.657 1.962 1.00 12.50 H new ATOM 0 HB1 ALA A 41 0.986 5.252 3.439 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.678 4.975 4.008 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.687 4.182 4.830 1.00 50.00 H new ATOM 275 N CYS A 42 2.156 3.021 1.530 1.00 12.50 N ATOM 276 CA CYS A 42 3.480 2.494 1.194 1.00 12.50 C ATOM 277 C CYS A 42 4.452 2.749 2.349 1.00 12.50 C ATOM 278 O CYS A 42 4.960 3.860 2.506 1.00 12.50 O ATOM 279 CB CYS A 42 4.012 3.170 -0.087 1.00 12.50 C ATOM 280 SG CYS A 42 5.035 1.949 -1.079 1.00 12.50 S ATOM 0 H CYS A 42 1.751 3.632 0.821 1.00 12.50 H new ATOM 0 HA CYS A 42 3.396 1.421 1.023 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.179 3.533 -0.689 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.618 4.037 0.174 1.00 12.50 H new ATOM 0 HG CYS A 42 5.126 2.358 -2.310 1.00 12.50 H new ATOM 285 N ASP A 43 4.699 1.720 3.161 1.00 12.50 N ATOM 286 CA ASP A 43 5.606 1.863 4.293 1.00 12.50 C ATOM 287 C ASP A 43 7.050 1.712 3.826 1.00 12.50 C ATOM 288 O ASP A 43 7.844 0.988 4.428 1.00 12.50 O ATOM 289 CB ASP A 43 5.287 0.815 5.369 1.00 12.50 C ATOM 290 CG ASP A 43 6.053 1.135 6.654 1.00 12.50 C ATOM 291 OD1 ASP A 43 6.480 2.269 6.808 1.00 12.50 O ATOM 292 OD2 ASP A 43 6.206 0.239 7.468 1.00 12.50 O ATOM 0 H ASP A 43 4.289 0.792 3.056 1.00 12.50 H new ATOM 0 HA ASP A 43 5.474 2.855 4.724 1.00 12.50 H new ATOM 0 HB2 ASP A 43 4.215 0.801 5.568 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.558 -0.179 5.012 1.00 12.50 H new ATOM 297 N ASN A 44 7.374 2.406 2.740 1.00 12.50 N ATOM 298 CA ASN A 44 8.718 2.359 2.170 1.00 12.50 C ATOM 299 C ASN A 44 9.232 3.781 1.944 1.00 12.50 C ATOM 300 O ASN A 44 8.618 4.559 1.213 1.00 12.50 O ATOM 301 CB ASN A 44 8.674 1.570 0.847 1.00 12.50 C ATOM 302 CG ASN A 44 9.753 2.038 -0.132 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.510 2.086 -1.335 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.932 2.372 0.305 1.00 12.50 N ATOM 0 H ASN A 44 6.724 3.009 2.235 1.00 12.50 H new ATOM 0 HA ASN A 44 9.400 1.857 2.856 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.807 0.508 1.053 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.692 1.685 0.388 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.653 2.673 -0.351 1.00 12.50 H new ATOM 0 HD22 ASN A 44 11.136 2.333 1.304 1.00 12.50 H new ATOM 311 N PRO A 45 10.334 4.130 2.577 1.00 12.50 N ATOM 312 CA PRO A 45 10.954 5.491 2.468 1.00 12.50 C ATOM 313 C PRO A 45 10.943 6.039 1.038 1.00 12.50 C ATOM 314 O PRO A 45 11.008 7.252 0.829 1.00 12.50 O ATOM 315 CB PRO A 45 12.381 5.263 2.972 1.00 25.00 C ATOM 316 CG PRO A 45 12.269 4.141 3.951 1.00 25.00 C ATOM 317 CD PRO A 45 11.112 3.258 3.479 1.00 25.00 C ATOM 0 HA PRO A 45 10.405 6.240 3.038 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.053 5.007 2.153 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.781 6.160 3.444 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.197 3.572 3.995 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.081 4.521 4.955 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.475 2.371 2.960 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.508 2.912 4.317 1.00 25.00 H new ATOM 325 N ALA A 46 10.839 5.140 0.067 1.00 12.50 N ATOM 326 CA ALA A 46 10.795 5.530 -1.337 1.00 12.50 C ATOM 327 C ALA A 46 9.346 5.553 -1.819 1.00 12.50 C ATOM 328 O ALA A 46 8.779 6.625 -2.014 1.00 12.50 O ATOM 329 CB ALA A 46 11.613 4.551 -2.180 1.00 50.00 C ATOM 0 H ALA A 46 10.783 4.134 0.226 1.00 12.50 H new ATOM 0 HA ALA A 46 11.223 6.527 -1.444 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.574 4.851 -3.227 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.649 4.555 -1.840 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.201 3.547 -2.075 1.00 50.00 H new ATOM 335 N CYS A 47 8.761 4.355 -1.982 1.00 12.50 N ATOM 336 CA CYS A 47 7.363 4.194 -2.417 1.00 12.50 C ATOM 337 C CYS A 47 6.822 5.468 -3.088 1.00 12.50 C ATOM 338 O CYS A 47 6.419 6.412 -2.406 1.00 12.50 O ATOM 339 CB CYS A 47 6.494 3.867 -1.196 1.00 12.50 C ATOM 340 SG CYS A 47 5.926 2.110 -1.209 1.00 12.50 S ATOM 0 H CYS A 47 9.243 3.471 -1.816 1.00 12.50 H new ATOM 0 HA CYS A 47 7.329 3.386 -3.148 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.061 4.059 -0.285 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.628 4.529 -1.178 1.00 12.50 H new ATOM 0 HG CYS A 47 4.702 2.053 -1.642 1.00 12.50 H new ATOM 345 N PRO A 48 6.806 5.510 -4.399 1.00 12.50 N ATOM 346 CA PRO A 48 6.310 6.692 -5.176 1.00 12.50 C ATOM 347 C PRO A 48 5.048 7.325 -4.576 1.00 12.50 C ATOM 348 O PRO A 48 4.840 8.537 -4.687 1.00 12.50 O ATOM 349 CB PRO A 48 6.038 6.105 -6.561 1.00 25.00 C ATOM 350 CG PRO A 48 7.012 4.978 -6.701 1.00 25.00 C ATOM 351 CD PRO A 48 7.258 4.429 -5.292 1.00 25.00 C ATOM 0 HA PRO A 48 7.031 7.510 -5.180 1.00 12.50 H new ATOM 0 HB2 PRO A 48 5.010 5.751 -6.645 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.183 6.852 -7.342 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.614 4.202 -7.354 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.943 5.325 -7.149 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.698 3.510 -5.119 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.311 4.196 -5.134 1.00 25.00 H new ATOM 359 N PHE A 49 4.219 6.502 -3.938 1.00 12.50 N ATOM 360 CA PHE A 49 2.987 6.987 -3.312 1.00 12.50 C ATOM 361 C PHE A 49 2.918 6.500 -1.863 1.00 12.50 C ATOM 362 O PHE A 49 3.869 5.897 -1.367 1.00 12.50 O ATOM 363 CB PHE A 49 1.775 6.483 -4.104 1.00 50.00 C ATOM 364 CG PHE A 49 1.315 7.552 -5.065 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.465 8.572 -4.624 1.00 50.00 C ATOM 366 CD2 PHE A 49 1.734 7.518 -6.401 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.036 9.560 -5.517 1.00 50.00 C ATOM 368 CE2 PHE A 49 1.306 8.506 -7.295 1.00 50.00 C ATOM 369 CZ PHE A 49 0.456 9.527 -6.853 1.00 50.00 C ATOM 0 H PHE A 49 4.375 5.499 -3.840 1.00 12.50 H new ATOM 0 HA PHE A 49 2.981 8.077 -3.315 1.00 12.50 H new ATOM 0 HB2 PHE A 49 2.037 5.577 -4.651 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.966 6.221 -3.422 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.140 8.597 -3.594 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.388 6.729 -6.742 1.00 50.00 H new ATOM 0 HE1 PHE A 49 -0.619 10.348 -5.176 1.00 50.00 H new ATOM 0 HE2 PHE A 49 1.631 8.481 -8.325 1.00 50.00 H new ATOM 0 HZ PHE A 49 0.124 10.289 -7.542 1.00 50.00 H new ATOM 379 N GLU A 50 1.802 6.761 -1.180 1.00 12.50 N ATOM 380 CA GLU A 50 1.659 6.330 0.215 1.00 12.50 C ATOM 381 C GLU A 50 0.209 5.946 0.525 1.00 12.50 C ATOM 382 O GLU A 50 -0.271 6.147 1.639 1.00 12.50 O ATOM 383 CB GLU A 50 2.129 7.445 1.164 1.00 12.50 C ATOM 384 CG GLU A 50 3.541 7.117 1.666 1.00 12.50 C ATOM 385 CD GLU A 50 3.970 8.108 2.749 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.810 9.300 2.536 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.459 7.660 3.773 1.00 12.50 O ATOM 0 H GLU A 50 0.997 7.259 -1.559 1.00 12.50 H new ATOM 0 HA GLU A 50 2.283 5.449 0.366 1.00 12.50 H new ATOM 0 HB2 GLU A 50 2.128 8.404 0.646 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.443 7.536 2.006 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.565 6.102 2.064 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.245 7.151 0.835 1.00 12.50 H new ATOM 394 N TRP A 51 -0.474 5.386 -0.474 1.00 12.50 N ATOM 395 CA TRP A 51 -1.866 4.964 -0.313 1.00 12.50 C ATOM 396 C TRP A 51 -2.225 3.907 -1.370 1.00 12.50 C ATOM 397 O TRP A 51 -2.205 4.186 -2.568 1.00 12.50 O ATOM 398 CB TRP A 51 -2.792 6.173 -0.465 1.00 12.50 C ATOM 399 CG TRP A 51 -2.802 6.991 0.792 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.271 8.230 0.917 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.367 6.655 2.093 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.474 8.675 2.211 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.146 7.741 2.974 1.00 12.50 C ATOM 404 CE3 TRP A 51 -4.046 5.529 2.589 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.578 7.708 4.301 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.481 5.491 3.923 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.250 6.579 4.777 1.00 12.50 C ATOM 0 H TRP A 51 -0.087 5.214 -1.402 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.991 4.531 0.680 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.462 6.788 -1.303 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.803 5.837 -0.695 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.771 8.781 0.134 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.165 9.583 2.559 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.234 4.687 1.939 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.394 8.548 4.954 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.997 4.618 4.294 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.591 6.544 5.801 1.00 12.50 H new ATOM 418 N PHE A 52 -2.529 2.684 -0.915 1.00 12.50 N ATOM 419 CA PHE A 52 -2.865 1.583 -1.827 1.00 12.50 C ATOM 420 C PHE A 52 -3.866 0.635 -1.168 1.00 12.50 C ATOM 421 O PHE A 52 -3.842 0.463 0.052 1.00 12.50 O ATOM 422 CB PHE A 52 -1.596 0.787 -2.191 1.00 12.50 C ATOM 423 CG PHE A 52 -0.484 1.731 -2.587 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.063 2.595 -1.635 1.00 12.50 C ATOM 425 CD2 PHE A 52 -0.001 1.748 -3.903 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.083 3.474 -1.989 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.028 2.628 -4.256 1.00 12.50 C ATOM 428 CZ PHE A 52 1.567 3.493 -3.298 1.00 12.50 C ATOM 0 H PHE A 52 -2.549 2.433 0.073 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.303 2.011 -2.729 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.282 0.180 -1.342 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.810 0.102 -3.011 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.307 2.581 -0.620 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.422 1.083 -4.643 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.500 4.142 -1.250 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.406 2.639 -5.268 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.358 4.176 -3.571 1.00 12.50 H new ATOM 438 N HIS A 53 -4.743 0.017 -1.972 1.00 12.50 N ATOM 439 CA HIS A 53 -5.729 -0.913 -1.418 1.00 12.50 C ATOM 440 C HIS A 53 -5.393 -2.348 -1.788 1.00 12.50 C ATOM 441 O HIS A 53 -4.675 -2.606 -2.749 1.00 12.50 O ATOM 442 CB HIS A 53 -7.163 -0.525 -1.827 1.00 12.50 C ATOM 443 CG HIS A 53 -7.630 -1.205 -3.088 1.00 12.50 C ATOM 444 ND1 HIS A 53 -7.139 -0.875 -4.337 1.00 12.50 N ATOM 445 CD2 HIS A 53 -8.634 -2.113 -3.309 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.849 -1.570 -5.248 1.00 12.50 C ATOM 447 NE2 HIS A 53 -8.772 -2.340 -4.673 1.00 12.50 N ATOM 0 H HIS A 53 -4.789 0.141 -2.983 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.685 -0.843 -0.331 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.845 -0.775 -1.014 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.214 0.555 -1.965 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -9.228 -2.581 -2.538 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -7.689 -1.510 -6.314 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -9.436 -2.962 -5.134 1.00 12.50 H new ATOM 456 N TYR A 54 -5.884 -3.267 -0.973 1.00 12.50 N ATOM 457 CA TYR A 54 -5.602 -4.683 -1.151 1.00 12.50 C ATOM 458 C TYR A 54 -6.096 -5.215 -2.496 1.00 12.50 C ATOM 459 O TYR A 54 -5.672 -6.286 -2.936 1.00 12.50 O ATOM 460 CB TYR A 54 -6.203 -5.459 0.025 1.00 12.50 C ATOM 461 CG TYR A 54 -5.785 -4.789 1.334 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.719 -3.866 1.363 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.464 -5.095 2.520 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.348 -3.258 2.567 1.00 12.50 C ATOM 465 CE2 TYR A 54 -6.087 -4.482 3.723 1.00 12.50 C ATOM 466 CZ TYR A 54 -5.028 -3.566 3.746 1.00 50.00 C ATOM 467 OH TYR A 54 -4.661 -2.968 4.935 1.00 50.00 O ATOM 0 H TYR A 54 -6.484 -3.056 -0.176 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.521 -4.824 -1.163 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.290 -5.481 -0.056 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -5.861 -6.494 0.007 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.188 -3.628 0.453 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.279 -5.804 2.508 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.534 -2.549 2.584 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.615 -4.717 4.635 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.720 -1.994 4.843 1.00 50.00 H new ATOM 477 N GLY A 55 -6.937 -4.443 -3.174 1.00 12.50 N ATOM 478 CA GLY A 55 -7.410 -4.833 -4.498 1.00 12.50 C ATOM 479 C GLY A 55 -6.411 -4.315 -5.520 1.00 12.50 C ATOM 480 O GLY A 55 -6.133 -4.957 -6.532 1.00 12.50 O ATOM 0 H GLY A 55 -7.302 -3.553 -2.835 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.500 -5.917 -4.567 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.400 -4.418 -4.687 1.00 12.50 H new ATOM 484 N CYS A 56 -5.837 -3.158 -5.194 1.00 12.50 N ATOM 485 CA CYS A 56 -4.812 -2.542 -6.020 1.00 12.50 C ATOM 486 C CYS A 56 -3.607 -3.459 -6.014 1.00 12.50 C ATOM 487 O CYS A 56 -3.066 -3.810 -7.058 1.00 12.50 O ATOM 488 CB CYS A 56 -4.400 -1.190 -5.421 1.00 12.50 C ATOM 489 SG CYS A 56 -4.648 0.159 -6.633 1.00 12.50 S ATOM 0 H CYS A 56 -6.071 -2.628 -4.355 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.189 -2.386 -7.031 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.986 -0.991 -4.523 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.354 -1.225 -5.118 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.493 0.629 -7.002 1.00 12.50 H new ATOM 494 N VAL A 57 -3.219 -3.845 -4.804 1.00 12.50 N ATOM 495 CA VAL A 57 -2.094 -4.736 -4.607 1.00 12.50 C ATOM 496 C VAL A 57 -2.609 -6.150 -4.305 1.00 12.50 C ATOM 497 O VAL A 57 -3.608 -6.582 -4.884 1.00 12.50 O ATOM 498 CB VAL A 57 -1.215 -4.199 -3.469 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.056 -2.680 -3.623 1.00 12.50 C ATOM 500 CG2 VAL A 57 -1.870 -4.494 -2.118 1.00 12.50 C ATOM 0 H VAL A 57 -3.675 -3.549 -3.941 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.486 -4.785 -5.511 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.240 -4.685 -3.514 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.432 -2.296 -2.816 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.587 -2.459 -4.581 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.036 -2.205 -3.581 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.239 -4.110 -1.316 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -2.847 -4.012 -2.074 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -1.991 -5.571 -2.000 1.00 12.50 H new ATOM 510 N GLY A 58 -1.940 -6.867 -3.408 1.00 12.50 N ATOM 511 CA GLY A 58 -2.365 -8.226 -3.057 1.00 12.50 C ATOM 512 C GLY A 58 -2.016 -8.569 -1.607 1.00 12.50 C ATOM 513 O GLY A 58 -0.872 -8.910 -1.306 1.00 12.50 O ATOM 0 H GLY A 58 -1.110 -6.539 -2.914 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.441 -8.321 -3.205 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.887 -8.942 -3.726 1.00 12.50 H new ATOM 517 N LEU A 59 -3.010 -8.484 -0.710 1.00 12.50 N ATOM 518 CA LEU A 59 -2.792 -8.801 0.704 1.00 12.50 C ATOM 519 C LEU A 59 -4.072 -8.689 1.540 1.00 12.50 C ATOM 520 O LEU A 59 -4.614 -7.607 1.747 1.00 12.50 O ATOM 521 CB LEU A 59 -1.683 -7.931 1.346 1.00 12.50 C ATOM 522 CG LEU A 59 -1.671 -6.441 0.883 1.00 12.50 C ATOM 523 CD1 LEU A 59 -2.907 -6.017 0.080 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.574 -5.540 2.118 1.00 12.50 C ATOM 0 H LEU A 59 -3.963 -8.201 -0.938 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.465 -9.841 0.710 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -1.800 -7.959 2.429 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.714 -8.376 1.118 1.00 12.50 H new ATOM 0 HG LEU A 59 -0.812 -6.338 0.220 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -2.816 -4.968 -0.201 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -2.984 -6.628 -0.819 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -3.801 -6.153 0.689 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.565 -4.495 1.807 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.432 -5.718 2.766 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.656 -5.765 2.661 1.00 12.50 H new ATOM 536 N LYS A 60 -4.534 -9.818 2.057 1.00 12.50 N ATOM 537 CA LYS A 60 -5.725 -9.826 2.899 1.00 12.50 C ATOM 538 C LYS A 60 -5.383 -9.229 4.259 1.00 12.50 C ATOM 539 O LYS A 60 -4.827 -9.911 5.121 1.00 12.50 O ATOM 540 CB LYS A 60 -6.234 -11.258 3.077 1.00 50.00 C ATOM 541 CG LYS A 60 -6.538 -11.870 1.708 1.00 50.00 C ATOM 542 CD LYS A 60 -7.088 -13.286 1.896 1.00 50.00 C ATOM 543 CE LYS A 60 -5.998 -14.186 2.490 1.00 50.00 C ATOM 544 NZ LYS A 60 -6.379 -15.615 2.305 1.00 50.00 N ATOM 0 H LYS A 60 -4.108 -10.733 1.911 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.506 -9.232 2.424 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.487 -11.858 3.597 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -7.132 -11.261 3.695 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.262 -11.254 1.175 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.634 -11.897 1.100 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -7.956 -13.265 2.555 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.423 -13.687 0.939 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -5.043 -13.987 2.004 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -5.868 -13.967 3.550 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -5.640 -16.226 2.708 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -7.282 -15.799 2.788 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -6.481 -15.818 1.290 1.00 50.00 H new ATOM 558 N GLN A 61 -5.696 -7.945 4.432 1.00 12.50 N ATOM 559 CA GLN A 61 -5.406 -7.240 5.681 1.00 12.50 C ATOM 560 C GLN A 61 -3.903 -6.991 5.811 1.00 12.50 C ATOM 561 O GLN A 61 -3.117 -7.940 5.878 1.00 12.50 O ATOM 562 CB GLN A 61 -5.897 -8.042 6.896 1.00 25.00 C ATOM 563 CG GLN A 61 -7.336 -8.525 6.670 1.00 25.00 C ATOM 564 CD GLN A 61 -8.263 -7.341 6.408 1.00 50.00 C ATOM 565 OE1 GLN A 61 -8.217 -6.342 7.126 1.00 50.00 O ATOM 566 NE2 GLN A 61 -9.108 -7.396 5.415 1.00 50.00 N ATOM 0 H GLN A 61 -6.151 -7.371 3.722 1.00 12.50 H new ATOM 0 HA GLN A 61 -5.933 -6.286 5.656 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.242 -8.897 7.065 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.851 -7.423 7.792 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -7.367 -9.212 5.824 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.681 -9.078 7.543 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -9.144 -8.225 4.821 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.732 -6.610 5.232 1.00 50.00 H new ATOM 575 N ALA A 62 -3.513 -5.713 5.847 1.00 12.50 N ATOM 576 CA ALA A 62 -2.097 -5.348 5.968 1.00 12.50 C ATOM 577 C ALA A 62 -1.381 -6.282 6.945 1.00 12.50 C ATOM 578 O ALA A 62 -1.575 -6.188 8.157 1.00 12.50 O ATOM 579 CB ALA A 62 -1.962 -3.898 6.459 1.00 50.00 C ATOM 0 H ALA A 62 -4.152 -4.919 5.795 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.637 -5.442 4.984 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.907 -3.640 6.545 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.443 -3.227 5.748 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.440 -3.798 7.433 1.00 50.00 H new ATOM 585 N PRO A 63 -0.569 -7.182 6.438 1.00 16.66 N ATOM 586 CA PRO A 63 0.181 -8.157 7.282 1.00 16.66 C ATOM 587 C PRO A 63 1.353 -7.508 8.014 1.00 16.66 C ATOM 588 O PRO A 63 1.909 -6.512 7.552 1.00 16.66 O ATOM 589 CB PRO A 63 0.677 -9.202 6.281 1.00 16.66 C ATOM 590 CG PRO A 63 0.764 -8.490 4.972 1.00 16.66 C ATOM 591 CD PRO A 63 -0.276 -7.368 5.005 1.00 16.66 C ATOM 0 HA PRO A 63 -0.445 -8.577 8.069 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.648 -9.599 6.577 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -0.009 -10.047 6.223 1.00 16.66 H new ATOM 0 HG2 PRO A 63 1.764 -8.085 4.819 1.00 16.66 H new ATOM 0 HG3 PRO A 63 0.567 -9.174 4.147 1.00 16.66 H new ATOM 0 HD2 PRO A 63 0.112 -6.453 4.557 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.173 -7.641 4.448 1.00 16.66 H new ATOM 599 N LYS A 64 1.720 -8.086 9.158 1.00 25.00 N ATOM 600 CA LYS A 64 2.829 -7.571 9.961 1.00 25.00 C ATOM 601 C LYS A 64 2.598 -6.107 10.330 1.00 25.00 C ATOM 602 O LYS A 64 3.549 -5.353 10.542 1.00 25.00 O ATOM 603 CB LYS A 64 4.152 -7.716 9.195 1.00 25.00 C ATOM 604 CG LYS A 64 4.425 -9.196 8.918 1.00 25.00 C ATOM 605 CD LYS A 64 5.797 -9.354 8.262 1.00 25.00 C ATOM 606 CE LYS A 64 6.047 -10.834 7.961 1.00 25.00 C ATOM 607 NZ LYS A 64 7.508 -11.071 7.789 1.00 25.00 N ATOM 0 H LYS A 64 1.265 -8.911 9.549 1.00 25.00 H new ATOM 0 HA LYS A 64 2.883 -8.155 10.880 1.00 25.00 H new ATOM 0 HB2 LYS A 64 4.103 -7.163 8.257 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.969 -7.288 9.776 1.00 25.00 H new ATOM 0 HG2 LYS A 64 4.389 -9.763 9.848 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.651 -9.603 8.267 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.842 -8.771 7.342 1.00 25.00 H new ATOM 0 HD3 LYS A 64 6.575 -8.969 8.922 1.00 25.00 H new ATOM 0 HE2 LYS A 64 5.662 -11.450 8.773 1.00 25.00 H new ATOM 0 HE3 LYS A 64 5.512 -11.127 7.057 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 7.675 -12.077 7.585 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 7.863 -10.494 7.000 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 8.008 -10.808 8.662 1.00 25.00 H new ATOM 621 N GLY A 65 1.328 -5.716 10.405 1.00 25.00 N ATOM 622 CA GLY A 65 0.971 -4.343 10.751 1.00 25.00 C ATOM 623 C GLY A 65 1.214 -3.402 9.575 1.00 25.00 C ATOM 624 O GLY A 65 0.331 -2.635 9.190 1.00 25.00 O ATOM 0 H GLY A 65 0.531 -6.329 10.231 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -0.078 -4.299 11.046 1.00 25.00 H new ATOM 0 HA3 GLY A 65 1.557 -4.016 11.610 1.00 25.00 H new ATOM 628 N LYS A 66 2.417 -3.467 9.012 1.00 12.50 N ATOM 629 CA LYS A 66 2.774 -2.615 7.883 1.00 12.50 C ATOM 630 C LYS A 66 2.909 -3.432 6.602 1.00 12.50 C ATOM 631 O LYS A 66 3.401 -4.562 6.619 1.00 12.50 O ATOM 632 CB LYS A 66 4.096 -1.895 8.165 1.00 12.50 C ATOM 633 CG LYS A 66 3.989 -1.097 9.468 1.00 12.50 C ATOM 634 CD LYS A 66 3.021 0.072 9.282 1.00 12.50 C ATOM 635 CE LYS A 66 3.272 1.117 10.370 1.00 12.50 C ATOM 636 NZ LYS A 66 2.037 1.924 10.573 1.00 12.50 N ATOM 0 H LYS A 66 3.158 -4.098 9.318 1.00 12.50 H new ATOM 0 HA LYS A 66 1.977 -1.883 7.750 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.906 -2.620 8.238 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.340 -1.227 7.339 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.642 -1.744 10.274 1.00 12.50 H new ATOM 0 HG3 LYS A 66 4.971 -0.725 9.759 1.00 12.50 H new ATOM 0 HD2 LYS A 66 3.156 0.517 8.296 1.00 12.50 H new ATOM 0 HD3 LYS A 66 1.991 -0.282 9.333 1.00 12.50 H new ATOM 0 HE2 LYS A 66 3.557 0.628 11.301 1.00 12.50 H new ATOM 0 HE3 LYS A 66 4.100 1.765 10.084 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 2.205 2.636 11.313 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 1.784 2.401 9.684 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 1.258 1.299 10.864 1.00 12.50 H new ATOM 650 N TRP A 67 2.481 -2.836 5.494 1.00 99.99 N ATOM 651 CA TRP A 67 2.561 -3.482 4.190 1.00 99.99 C ATOM 652 C TRP A 67 3.297 -2.564 3.219 1.00 99.99 C ATOM 653 O TRP A 67 3.439 -1.367 3.473 1.00 99.99 O ATOM 654 CB TRP A 67 1.148 -3.793 3.679 1.00 99.99 C ATOM 655 CG TRP A 67 1.130 -3.891 2.183 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.924 -2.852 1.345 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.308 -5.066 1.340 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.940 -3.314 0.045 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.184 -4.671 -0.013 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.562 -6.423 1.613 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.302 -5.586 -1.056 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.685 -7.348 0.564 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.555 -6.929 -0.768 1.00 99.99 C ATOM 0 H TRP A 67 2.073 -1.901 5.474 1.00 99.99 H new ATOM 0 HA TRP A 67 3.110 -4.420 4.273 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.798 -4.730 4.113 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.459 -3.013 4.005 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.771 -1.826 1.644 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.790 -2.724 -0.774 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.663 -6.755 2.636 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.199 -5.260 -2.080 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.881 -8.387 0.784 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.651 -7.645 -1.571 1.00 99.99 H new ATOM 674 N TYR A 68 3.765 -3.129 2.111 1.00 99.99 N ATOM 675 CA TYR A 68 4.485 -2.351 1.117 1.00 99.99 C ATOM 676 C TYR A 68 3.594 -2.059 -0.075 1.00 99.99 C ATOM 677 O TYR A 68 3.206 -2.964 -0.808 1.00 99.99 O ATOM 678 CB TYR A 68 5.733 -3.102 0.676 1.00 99.99 C ATOM 679 CG TYR A 68 6.789 -2.933 1.740 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.427 -1.697 1.897 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.120 -4.003 2.578 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.398 -1.533 2.889 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.091 -3.839 3.571 1.00 99.99 C ATOM 684 CZ TYR A 68 8.730 -2.603 3.727 1.00 99.99 C ATOM 685 OH TYR A 68 9.688 -2.441 4.708 1.00 99.99 O ATOM 0 H TYR A 68 3.658 -4.117 1.882 1.00 99.99 H new ATOM 0 HA TYR A 68 4.783 -1.402 1.562 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.508 -4.158 0.529 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.091 -2.716 -0.279 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.169 -0.870 1.252 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.626 -4.956 2.458 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.892 -0.580 3.009 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.348 -4.665 4.217 1.00 99.99 H new ATOM 0 HH TYR A 68 9.797 -3.281 5.201 1.00 99.99 H new ATOM 695 N CYS A 69 3.275 -0.781 -0.228 1.00 99.99 N ATOM 696 CA CYS A 69 2.415 -0.282 -1.301 1.00 99.99 C ATOM 697 C CYS A 69 2.320 -1.212 -2.512 1.00 99.99 C ATOM 698 O CYS A 69 1.265 -1.310 -3.132 1.00 99.99 O ATOM 699 CB CYS A 69 2.923 1.081 -1.751 1.00 99.99 C ATOM 700 SG CYS A 69 4.683 1.325 -1.255 1.00 99.99 S ATOM 0 H CYS A 69 3.610 -0.048 0.397 1.00 99.99 H new ATOM 0 HA CYS A 69 1.409 -0.219 -0.887 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.831 1.169 -2.834 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.306 1.866 -1.314 1.00 99.99 H new ATOM 0 HG CYS A 69 5.314 1.963 -2.195 1.00 99.99 H new ATOM 705 N SER A 70 3.409 -1.880 -2.853 1.00 99.99 N ATOM 706 CA SER A 70 3.410 -2.788 -3.994 1.00 99.99 C ATOM 707 C SER A 70 4.613 -3.718 -3.918 1.00 99.99 C ATOM 708 O SER A 70 5.553 -3.463 -3.163 1.00 99.99 O ATOM 709 CB SER A 70 3.450 -1.989 -5.303 1.00 99.99 C ATOM 710 OG SER A 70 3.327 -2.880 -6.406 1.00 99.99 O ATOM 0 H SER A 70 4.300 -1.814 -2.361 1.00 99.99 H new ATOM 0 HA SER A 70 2.498 -3.384 -3.971 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.642 -1.258 -5.320 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.385 -1.433 -5.374 1.00 99.99 H new ATOM 0 HG SER A 70 3.351 -2.370 -7.243 1.00 99.99 H new ATOM 716 N LYS A 71 4.582 -4.791 -4.708 1.00 99.99 N ATOM 717 CA LYS A 71 5.689 -5.744 -4.722 1.00 99.99 C ATOM 718 C LYS A 71 7.002 -4.995 -4.928 1.00 99.99 C ATOM 719 O LYS A 71 8.075 -5.479 -4.569 1.00 99.99 O ATOM 720 CB LYS A 71 5.488 -6.768 -5.841 1.00 99.99 C ATOM 721 CG LYS A 71 4.252 -7.622 -5.540 1.00 99.99 C ATOM 722 CD LYS A 71 4.292 -8.901 -6.381 1.00 99.99 C ATOM 723 CE LYS A 71 4.223 -8.542 -7.867 1.00 99.99 C ATOM 724 NZ LYS A 71 3.958 -9.774 -8.660 1.00 99.99 N ATOM 0 H LYS A 71 3.813 -5.020 -5.338 1.00 99.99 H new ATOM 0 HA LYS A 71 5.721 -6.272 -3.769 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.366 -6.258 -6.797 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.369 -7.404 -5.929 1.00 99.99 H new ATOM 0 HG2 LYS A 71 4.221 -7.873 -4.480 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.346 -7.058 -5.761 1.00 99.99 H new ATOM 0 HD2 LYS A 71 5.207 -9.456 -6.173 1.00 99.99 H new ATOM 0 HD3 LYS A 71 3.458 -9.550 -6.114 1.00 99.99 H new ATOM 0 HE2 LYS A 71 3.435 -7.809 -8.039 1.00 99.99 H new ATOM 0 HE3 LYS A 71 5.160 -8.085 -8.186 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 3.911 -9.533 -9.671 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 4.724 -10.459 -8.503 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 3.054 -10.192 -8.361 1.00 99.99 H new ATOM 738 N ASP A 72 6.888 -3.791 -5.488 1.00 99.99 N ATOM 739 CA ASP A 72 8.048 -2.939 -5.720 1.00 99.99 C ATOM 740 C ASP A 72 8.263 -2.047 -4.507 1.00 99.99 C ATOM 741 O ASP A 72 9.358 -1.986 -3.960 1.00 99.99 O ATOM 742 CB ASP A 72 7.830 -2.068 -6.963 1.00 99.99 C ATOM 743 CG ASP A 72 7.668 -2.936 -8.211 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.066 -4.090 -8.172 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.152 -2.429 -9.194 1.00 99.99 O ATOM 0 H ASP A 72 6.002 -3.386 -5.789 1.00 99.99 H new ATOM 0 HA ASP A 72 8.925 -3.566 -5.881 1.00 99.99 H new ATOM 0 HB2 ASP A 72 6.944 -1.448 -6.828 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.675 -1.392 -7.092 1.00 99.99 H new ATOM 750 N CYS A 73 7.195 -1.367 -4.088 1.00 12.50 N ATOM 751 CA CYS A 73 7.241 -0.481 -2.921 1.00 12.50 C ATOM 752 C CYS A 73 8.152 -1.076 -1.835 1.00 12.50 C ATOM 753 O CYS A 73 8.888 -0.351 -1.173 1.00 12.50 O ATOM 754 CB CYS A 73 5.812 -0.309 -2.390 1.00 12.50 C ATOM 755 SG CYS A 73 5.526 1.368 -1.631 1.00 12.50 S ATOM 0 H CYS A 73 6.282 -1.413 -4.541 1.00 12.50 H new ATOM 0 HA CYS A 73 7.649 0.489 -3.204 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.105 -0.460 -3.206 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.610 -1.080 -1.646 1.00 12.50 H new ATOM 0 HG CYS A 73 4.600 1.281 -0.722 1.00 12.50 H new ATOM 760 N LYS A 74 8.114 -2.405 -1.673 1.00 12.50 N ATOM 761 CA LYS A 74 8.960 -3.070 -0.675 1.00 12.50 C ATOM 762 C LYS A 74 10.390 -3.212 -1.189 1.00 12.50 C ATOM 763 O LYS A 74 11.349 -2.974 -0.454 1.00 12.50 O ATOM 764 CB LYS A 74 8.388 -4.452 -0.308 1.00 16.66 C ATOM 765 CG LYS A 74 8.941 -5.544 -1.232 1.00 16.66 C ATOM 766 CD LYS A 74 8.240 -6.867 -0.917 1.00 50.00 C ATOM 767 CE LYS A 74 8.935 -8.007 -1.665 1.00 50.00 C ATOM 768 NZ LYS A 74 8.252 -9.295 -1.358 1.00 50.00 N ATOM 0 H LYS A 74 7.516 -3.032 -2.211 1.00 12.50 H new ATOM 0 HA LYS A 74 8.973 -2.451 0.222 1.00 12.50 H new ATOM 0 HB2 LYS A 74 8.636 -4.688 0.727 1.00 16.66 H new ATOM 0 HB3 LYS A 74 7.301 -4.429 -0.378 1.00 16.66 H new ATOM 0 HG2 LYS A 74 8.779 -5.272 -2.275 1.00 16.66 H new ATOM 0 HG3 LYS A 74 10.017 -5.646 -1.092 1.00 16.66 H new ATOM 0 HD2 LYS A 74 8.263 -7.056 0.156 1.00 50.00 H new ATOM 0 HD3 LYS A 74 7.191 -6.813 -1.209 1.00 50.00 H new ATOM 0 HE2 LYS A 74 8.912 -7.818 -2.738 1.00 50.00 H new ATOM 0 HE3 LYS A 74 9.984 -8.061 -1.373 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 8.725 -10.069 -1.867 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 8.296 -9.476 -0.335 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 7.258 -9.241 -1.658 1.00 50.00 H new ATOM 782 N GLU A 75 10.526 -3.597 -2.454 1.00 12.50 N ATOM 783 CA GLU A 75 11.843 -3.765 -3.055 1.00 12.50 C ATOM 784 C GLU A 75 12.532 -2.411 -3.212 1.00 12.50 C ATOM 785 O GLU A 75 13.752 -2.310 -3.086 1.00 12.50 O ATOM 786 CB GLU A 75 11.711 -4.451 -4.419 1.00 50.00 C ATOM 787 CG GLU A 75 11.283 -5.912 -4.222 1.00 50.00 C ATOM 788 CD GLU A 75 12.364 -6.687 -3.467 1.00 50.00 C ATOM 789 OE1 GLU A 75 13.532 -6.414 -3.690 1.00 50.00 O ATOM 790 OE2 GLU A 75 12.007 -7.546 -2.677 1.00 50.00 O ATOM 0 H GLU A 75 9.745 -3.797 -3.079 1.00 12.50 H new ATOM 0 HA GLU A 75 12.451 -4.390 -2.400 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.978 -3.926 -5.032 1.00 50.00 H new ATOM 0 HB3 GLU A 75 12.661 -4.409 -4.952 1.00 50.00 H new ATOM 0 HG2 GLU A 75 10.345 -5.951 -3.669 1.00 50.00 H new ATOM 0 HG3 GLU A 75 11.102 -6.378 -5.190 1.00 50.00 H new ATOM 797 N ILE A 76 11.737 -1.373 -3.468 1.00 16.66 N ATOM 798 CA ILE A 76 12.277 -0.025 -3.618 1.00 16.66 C ATOM 799 C ILE A 76 12.878 0.430 -2.290 1.00 16.66 C ATOM 800 O ILE A 76 13.841 1.199 -2.260 1.00 16.66 O ATOM 801 CB ILE A 76 11.168 0.944 -4.057 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.510 0.434 -5.346 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.766 2.330 -4.321 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.125 1.071 -5.507 1.00 50.00 C ATOM 0 H ILE A 76 10.725 -1.439 -3.575 1.00 16.66 H new ATOM 0 HA ILE A 76 13.054 -0.031 -4.382 1.00 16.66 H new ATOM 0 HB ILE A 76 10.423 1.008 -3.264 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.135 0.677 -6.205 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.420 -0.652 -5.315 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.976 3.014 -4.632 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.232 2.705 -3.410 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.515 2.259 -5.109 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.661 0.706 -6.423 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.501 0.805 -4.654 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.227 2.155 -5.558 1.00 50.00 H new ATOM 816 N ALA A 77 12.310 -0.072 -1.192 1.00 50.00 N ATOM 817 CA ALA A 77 12.800 0.264 0.142 1.00 50.00 C ATOM 818 C ALA A 77 14.159 -0.381 0.373 1.00 50.00 C ATOM 819 O ALA A 77 15.032 0.196 1.021 1.00 50.00 O ATOM 820 CB ALA A 77 11.811 -0.225 1.208 1.00 50.00 C ATOM 0 H ALA A 77 11.514 -0.710 -1.202 1.00 50.00 H new ATOM 0 HA ALA A 77 12.897 1.347 0.216 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.187 0.031 2.198 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.843 0.252 1.053 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.699 -1.306 1.131 1.00 50.00 H new ATOM 826 N ASN A 78 14.327 -1.585 -0.172 1.00 50.00 N ATOM 827 CA ASN A 78 15.582 -2.312 -0.034 1.00 50.00 C ATOM 828 C ASN A 78 16.716 -1.545 -0.709 1.00 50.00 C ATOM 829 O ASN A 78 17.851 -1.552 -0.231 1.00 50.00 O ATOM 830 CB ASN A 78 15.457 -3.704 -0.664 1.00 50.00 C ATOM 831 CG ASN A 78 14.322 -4.487 -0.005 1.00 50.00 C ATOM 832 OD1 ASN A 78 13.912 -4.168 1.112 1.00 50.00 O ATOM 833 ND2 ASN A 78 13.790 -5.500 -0.633 1.00 50.00 N ATOM 0 H ASN A 78 13.612 -2.074 -0.710 1.00 50.00 H new ATOM 0 HA ASN A 78 15.806 -2.417 1.028 1.00 50.00 H new ATOM 0 HB2 ASN A 78 15.270 -3.611 -1.734 1.00 50.00 H new ATOM 0 HB3 ASN A 78 16.395 -4.247 -0.551 1.00 50.00 H new ATOM 0 HD21 ASN A 78 13.034 -6.029 -0.199 1.00 50.00 H new ATOM 0 HD22 ASN A 78 14.131 -5.763 -1.558 1.00 50.00 H new ATOM 840 N GLN A 79 16.398 -0.884 -1.821 1.00 25.00 N ATOM 841 CA GLN A 79 17.399 -0.112 -2.553 1.00 25.00 C ATOM 842 C GLN A 79 17.763 1.156 -1.787 1.00 25.00 C ATOM 843 O GLN A 79 16.961 2.086 -1.683 1.00 25.00 O ATOM 844 CB GLN A 79 16.865 0.256 -3.941 1.00 25.00 C ATOM 845 CG GLN A 79 17.984 0.893 -4.775 1.00 25.00 C ATOM 846 CD GLN A 79 19.055 -0.145 -5.103 1.00 50.00 C ATOM 847 OE1 GLN A 79 18.737 -1.242 -5.562 1.00 50.00 O ATOM 848 NE2 GLN A 79 20.312 0.139 -4.894 1.00 50.00 N ATOM 0 H GLN A 79 15.464 -0.867 -2.231 1.00 25.00 H new ATOM 0 HA GLN A 79 18.295 -0.723 -2.663 1.00 25.00 H new ATOM 0 HB2 GLN A 79 16.486 -0.634 -4.443 1.00 25.00 H new ATOM 0 HB3 GLN A 79 16.029 0.949 -3.847 1.00 25.00 H new ATOM 0 HG2 GLN A 79 17.572 1.304 -5.696 1.00 25.00 H new ATOM 0 HG3 GLN A 79 18.428 1.724 -4.226 1.00 25.00 H new ATOM 0 HE21 GLN A 79 20.573 1.049 -4.514 1.00 50.00 H new ATOM 0 HE22 GLN A 79 21.033 -0.549 -5.111 1.00 50.00 H new ATOM 857 N ARG A 80 18.980 1.180 -1.254 1.00 25.00 N ATOM 858 CA ARG A 80 19.459 2.332 -0.497 1.00 25.00 C ATOM 859 C ARG A 80 20.976 2.256 -0.341 1.00 25.00 C ATOM 860 O ARG A 80 21.710 2.821 -1.151 1.00 25.00 O ATOM 861 CB ARG A 80 18.783 2.373 0.882 1.00 50.00 C ATOM 862 CG ARG A 80 19.266 3.599 1.669 1.00 50.00 C ATOM 863 CD ARG A 80 18.585 4.861 1.129 1.00 50.00 C ATOM 864 NE ARG A 80 18.954 6.018 1.941 1.00 50.00 N ATOM 865 CZ ARG A 80 18.779 7.261 1.498 1.00 50.00 C ATOM 866 NH1 ARG A 80 18.265 7.475 0.317 1.00 50.00 N ATOM 867 NH2 ARG A 80 19.121 8.272 2.248 1.00 50.00 N ATOM 0 H ARG A 80 19.652 0.417 -1.332 1.00 25.00 H new ATOM 0 HA ARG A 80 19.206 3.244 -1.037 1.00 25.00 H new ATOM 0 HB2 ARG A 80 17.700 2.410 0.764 1.00 50.00 H new ATOM 0 HB3 ARG A 80 19.012 1.462 1.435 1.00 50.00 H new ATOM 0 HG2 ARG A 80 19.038 3.476 2.728 1.00 50.00 H new ATOM 0 HG3 ARG A 80 20.349 3.694 1.585 1.00 50.00 H new ATOM 0 HD2 ARG A 80 18.878 5.026 0.092 1.00 50.00 H new ATOM 0 HD3 ARG A 80 17.503 4.731 1.137 1.00 50.00 H new ATOM 0 HE ARG A 80 19.354 5.870 2.867 1.00 50.00 H new ATOM 0 HH11 ARG A 80 17.995 6.687 -0.272 1.00 50.00 H new ATOM 0 HH12 ARG A 80 18.133 8.430 -0.017 1.00 50.00 H new ATOM 0 HH21 ARG A 80 19.522 8.109 3.172 1.00 50.00 H new ATOM 0 HH22 ARG A 80 18.988 9.225 1.911 1.00 50.00 H new ATOM 881 N SER A 81 21.425 1.547 0.704 1.00 25.00 N ATOM 882 CA SER A 81 22.855 1.371 0.997 1.00 25.00 C ATOM 883 C SER A 81 23.740 2.246 0.108 1.00 25.00 C ATOM 884 O SER A 81 24.435 1.748 -0.778 1.00 25.00 O ATOM 885 CB SER A 81 23.240 -0.099 0.814 1.00 50.00 C ATOM 886 OG SER A 81 24.539 -0.314 1.349 1.00 50.00 O ATOM 0 H SER A 81 20.809 1.080 1.369 1.00 25.00 H new ATOM 0 HA SER A 81 23.018 1.679 2.030 1.00 25.00 H new ATOM 0 HB2 SER A 81 22.517 -0.742 1.316 1.00 50.00 H new ATOM 0 HB3 SER A 81 23.221 -0.363 -0.243 1.00 50.00 H new ATOM 0 HG SER A 81 24.788 -1.255 1.235 1.00 50.00 H new ATOM 892 N LYS A 82 23.705 3.553 0.353 1.00 50.00 N ATOM 893 CA LYS A 82 24.504 4.494 -0.428 1.00 50.00 C ATOM 894 C LYS A 82 25.993 4.216 -0.238 1.00 50.00 C ATOM 895 O LYS A 82 26.790 4.401 -1.157 1.00 50.00 O ATOM 896 CB LYS A 82 24.189 5.929 0.000 1.00 50.00 C ATOM 897 CG LYS A 82 22.727 6.252 -0.330 1.00 50.00 C ATOM 898 CD LYS A 82 22.406 7.687 0.100 1.00 50.00 C ATOM 899 CE LYS A 82 22.833 8.665 -0.999 1.00 50.00 C ATOM 900 NZ LYS A 82 21.699 8.880 -1.943 1.00 50.00 N ATOM 0 H LYS A 82 23.136 3.983 1.082 1.00 50.00 H new ATOM 0 HA LYS A 82 24.254 4.369 -1.482 1.00 50.00 H new ATOM 0 HB2 LYS A 82 24.367 6.048 1.069 1.00 50.00 H new ATOM 0 HB3 LYS A 82 24.851 6.626 -0.513 1.00 50.00 H new ATOM 0 HG2 LYS A 82 22.551 6.134 -1.399 1.00 50.00 H new ATOM 0 HG3 LYS A 82 22.066 5.552 0.181 1.00 50.00 H new ATOM 0 HD2 LYS A 82 21.338 7.788 0.295 1.00 50.00 H new ATOM 0 HD3 LYS A 82 22.923 7.922 1.030 1.00 50.00 H new ATOM 0 HE2 LYS A 82 23.137 9.614 -0.558 1.00 50.00 H new ATOM 0 HE3 LYS A 82 23.697 8.271 -1.535 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 21.989 9.544 -2.689 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 21.429 7.973 -2.373 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 20.887 9.274 -1.426 1.00 50.00 H new ATOM 914 N SER A 83 26.354 3.764 0.961 1.00 50.00 N ATOM 915 CA SER A 83 27.747 3.455 1.272 1.00 50.00 C ATOM 916 C SER A 83 27.904 1.966 1.576 1.00 50.00 C ATOM 917 O SER A 83 27.139 1.461 2.382 1.00 0.00 O ATOM 918 CB SER A 83 28.208 4.280 2.475 1.00 50.00 C ATOM 919 OG SER A 83 29.474 3.806 2.916 1.00 50.00 O ATOM 0 H SER A 83 25.704 3.604 1.730 1.00 50.00 H new ATOM 0 HA SER A 83 28.362 3.705 0.408 1.00 50.00 H new ATOM 0 HB2 SER A 83 28.276 5.333 2.203 1.00 50.00 H new ATOM 0 HB3 SER A 83 27.479 4.206 3.282 1.00 50.00 H new ATOM 0 HG SER A 83 29.771 4.335 3.686 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 4.974 2.137 -2.465 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -5.516 0.860 -6.012 1.00 12.50 ZN