USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 218 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 16 ASN :FLIP amide:sc= -1.15 F(o=-7.3!,f=-1.6) USER MOD Set 1.2: A 28 SER OG : rot -42:sc= -0.398 USER MOD Single : A 5 HIS : no HD1:sc= -2.02 X(o=-2,f=-1.6) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -147:sc= 0.85 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0815 F(o=-1.6,f=-0.082) USER MOD Single : A 23 ASN : amide:sc= -1.23 K(o=-1.2,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 4 20.182 2.838 3.356 1.00 1.00 N ATOM 66 CA CYS A 4 20.869 1.922 2.445 1.00 1.00 C ATOM 67 C CYS A 4 21.447 2.679 1.257 1.00 1.00 C ATOM 68 O CYS A 4 20.976 3.761 0.915 1.00 1.00 O ATOM 69 CB CYS A 4 19.910 0.832 1.951 1.00 1.00 C ATOM 70 SG CYS A 4 19.364 -0.174 3.356 1.00 1.00 S ATOM 0 HA CYS A 4 21.685 1.451 2.993 1.00 1.00 H new ATOM 0 HB2 CYS A 4 19.050 1.285 1.459 1.00 1.00 H new ATOM 0 HB3 CYS A 4 20.406 0.204 1.211 1.00 1.00 H new ATOM 75 N HIS A 5 22.469 2.098 0.624 1.00 1.00 N ATOM 76 CA HIS A 5 23.111 2.731 -0.529 1.00 1.00 C ATOM 77 C HIS A 5 23.509 1.664 -1.555 1.00 1.00 C ATOM 78 O HIS A 5 23.387 0.469 -1.290 1.00 1.00 O ATOM 79 CB HIS A 5 24.356 3.501 -0.073 1.00 1.00 C ATOM 80 CG HIS A 5 24.875 4.336 -1.211 1.00 1.00 C ATOM 81 ND1 HIS A 5 24.192 5.444 -1.686 1.00 1.00 N ATOM 82 CD2 HIS A 5 26.009 4.236 -1.981 1.00 1.00 C ATOM 83 CE1 HIS A 5 24.913 5.963 -2.696 1.00 1.00 C ATOM 84 NE2 HIS A 5 26.029 5.266 -2.918 1.00 1.00 N ATOM 0 H HIS A 5 22.867 1.197 0.888 1.00 1.00 H new ATOM 0 HA HIS A 5 22.409 3.426 -0.990 1.00 1.00 H new ATOM 0 HB2 HIS A 5 24.111 4.138 0.777 1.00 1.00 H new ATOM 0 HB3 HIS A 5 25.125 2.805 0.261 1.00 1.00 H new ATOM 0 HD2 HIS A 5 26.768 3.475 -1.876 1.00 1.00 H new ATOM 0 HE1 HIS A 5 24.624 6.838 -3.259 1.00 1.00 H new ATOM 0 HE2 HIS A 5 26.743 5.448 -3.623 1.00 1.00 H new ATOM 93 N CYS A 6 23.987 2.088 -2.733 1.00 1.00 N ATOM 94 CA CYS A 6 24.394 1.143 -3.776 1.00 1.00 C ATOM 95 C CYS A 6 25.875 1.342 -4.110 1.00 1.00 C ATOM 96 O CYS A 6 26.261 2.378 -4.651 1.00 1.00 O ATOM 97 CB CYS A 6 23.523 1.373 -5.025 1.00 1.00 C ATOM 98 SG CYS A 6 22.029 0.349 -4.919 1.00 1.00 S ATOM 0 H CYS A 6 24.100 3.070 -2.984 1.00 1.00 H new ATOM 0 HA CYS A 6 24.257 0.120 -3.425 1.00 1.00 H new ATOM 0 HB2 CYS A 6 23.250 2.426 -5.102 1.00 1.00 H new ATOM 0 HB3 CYS A 6 24.085 1.122 -5.925 1.00 1.00 H new ATOM 103 N ARG A 7 26.700 0.343 -3.777 1.00 1.00 N ATOM 104 CA ARG A 7 28.142 0.430 -4.038 1.00 1.00 C ATOM 105 C ARG A 7 28.763 -0.944 -4.312 1.00 1.00 C ATOM 106 O ARG A 7 28.391 -1.942 -3.692 1.00 1.00 O ATOM 107 CB ARG A 7 28.836 1.086 -2.849 1.00 1.00 C ATOM 108 CG ARG A 7 28.585 0.258 -1.587 1.00 1.00 C ATOM 109 CD ARG A 7 29.310 0.908 -0.417 1.00 1.00 C ATOM 110 NE ARG A 7 28.700 2.200 -0.094 1.00 1.00 N ATOM 111 CZ ARG A 7 29.211 2.978 0.855 1.00 1.00 C ATOM 112 NH1 ARG A 7 30.269 2.594 1.515 1.00 1.00 N ATOM 113 NH2 ARG A 7 28.654 4.127 1.129 1.00 1.00 N ATOM 0 H ARG A 7 26.400 -0.524 -3.332 1.00 1.00 H new ATOM 0 HA ARG A 7 28.282 1.035 -4.934 1.00 1.00 H new ATOM 0 HB2 ARG A 7 29.907 1.164 -3.038 1.00 1.00 H new ATOM 0 HB3 ARG A 7 28.462 2.100 -2.711 1.00 1.00 H new ATOM 0 HG2 ARG A 7 27.516 0.199 -1.382 1.00 1.00 H new ATOM 0 HG3 ARG A 7 28.939 -0.763 -1.730 1.00 1.00 H new ATOM 0 HD2 ARG A 7 29.271 0.252 0.453 1.00 1.00 H new ATOM 0 HD3 ARG A 7 30.362 1.047 -0.665 1.00 1.00 H new ATOM 0 HE ARG A 7 27.872 2.507 -0.604 1.00 1.00 H new ATOM 0 HH11 ARG A 7 30.704 1.696 1.303 1.00 1.00 H new ATOM 0 HH12 ARG A 7 30.661 3.191 2.243 1.00 1.00 H new ATOM 0 HH21 ARG A 7 27.826 4.428 0.615 1.00 1.00 H new ATOM 0 HH22 ARG A 7 29.047 4.723 1.857 1.00 1.00 H new ATOM 127 N SER A 8 29.712 -0.983 -5.260 1.00 1.00 N ATOM 128 CA SER A 8 30.397 -2.226 -5.616 1.00 1.00 C ATOM 129 C SER A 8 31.208 -2.786 -4.454 1.00 1.00 C ATOM 130 O SER A 8 31.231 -3.998 -4.246 1.00 1.00 O ATOM 131 CB SER A 8 31.324 -1.984 -6.810 1.00 1.00 C ATOM 132 OG SER A 8 32.230 -0.932 -6.500 1.00 1.00 O ATOM 0 H SER A 8 30.019 -0.168 -5.790 1.00 1.00 H new ATOM 0 HA SER A 8 29.631 -2.958 -5.874 1.00 1.00 H new ATOM 0 HB2 SER A 8 31.874 -2.894 -7.047 1.00 1.00 H new ATOM 0 HB3 SER A 8 30.739 -1.726 -7.693 1.00 1.00 H new ATOM 0 HG SER A 8 32.825 -0.777 -7.263 1.00 1.00 H new ATOM 138 N ARG A 9 31.877 -1.911 -3.699 1.00 1.00 N ATOM 139 CA ARG A 9 32.695 -2.357 -2.565 1.00 1.00 C ATOM 140 C ARG A 9 32.185 -1.749 -1.262 1.00 1.00 C ATOM 141 O ARG A 9 32.092 -0.530 -1.124 1.00 1.00 O ATOM 142 CB ARG A 9 34.152 -1.939 -2.780 1.00 1.00 C ATOM 143 CG ARG A 9 35.012 -2.485 -1.640 1.00 1.00 C ATOM 144 CD ARG A 9 36.483 -2.172 -1.914 1.00 1.00 C ATOM 145 NE ARG A 9 36.707 -0.730 -1.874 1.00 1.00 N ATOM 146 CZ ARG A 9 37.886 -0.208 -2.200 1.00 1.00 C ATOM 147 NH1 ARG A 9 38.866 -0.988 -2.567 1.00 1.00 N ATOM 148 NH2 ARG A 9 38.063 1.084 -2.151 1.00 1.00 N ATOM 0 H ARG A 9 31.870 -0.902 -3.848 1.00 1.00 H new ATOM 0 HA ARG A 9 32.628 -3.443 -2.499 1.00 1.00 H new ATOM 0 HB2 ARG A 9 34.513 -2.318 -3.736 1.00 1.00 H new ATOM 0 HB3 ARG A 9 34.228 -0.852 -2.819 1.00 1.00 H new ATOM 0 HG2 ARG A 9 34.705 -2.040 -0.694 1.00 1.00 H new ATOM 0 HG3 ARG A 9 34.870 -3.562 -1.547 1.00 1.00 H new ATOM 0 HD2 ARG A 9 37.112 -2.666 -1.173 1.00 1.00 H new ATOM 0 HD3 ARG A 9 36.771 -2.565 -2.889 1.00 1.00 H new ATOM 0 HE ARG A 9 35.946 -0.112 -1.591 1.00 1.00 H new ATOM 0 HH11 ARG A 9 38.728 -1.998 -2.604 1.00 1.00 H new ATOM 0 HH12 ARG A 9 39.770 -0.588 -2.817 1.00 1.00 H new ATOM 0 HH21 ARG A 9 37.297 1.693 -1.863 1.00 1.00 H new ATOM 0 HH22 ARG A 9 38.967 1.485 -2.401 1.00 1.00 H new ATOM 162 N CYS A 10 31.856 -2.615 -0.305 1.00 1.00 N ATOM 163 CA CYS A 10 31.356 -2.169 0.996 1.00 1.00 C ATOM 164 C CYS A 10 32.444 -2.291 2.055 1.00 1.00 C ATOM 165 O CYS A 10 33.166 -3.286 2.112 1.00 1.00 O ATOM 166 CB CYS A 10 30.144 -3.009 1.397 1.00 1.00 C ATOM 167 SG CYS A 10 28.726 -2.541 0.373 1.00 1.00 S ATOM 0 H CYS A 10 31.926 -3.628 -0.405 1.00 1.00 H new ATOM 0 HA CYS A 10 31.062 -1.122 0.919 1.00 1.00 H new ATOM 0 HB2 CYS A 10 30.364 -4.069 1.271 1.00 1.00 H new ATOM 0 HB3 CYS A 10 29.913 -2.855 2.451 1.00 1.00 H new ATOM 172 N LEU A 11 32.551 -1.264 2.885 1.00 1.00 N ATOM 173 CA LEU A 11 33.544 -1.240 3.952 1.00 1.00 C ATOM 174 C LEU A 11 33.072 -2.108 5.117 1.00 1.00 C ATOM 175 O LEU A 11 31.908 -2.503 5.174 1.00 1.00 O ATOM 176 CB LEU A 11 33.769 0.207 4.415 1.00 1.00 C ATOM 177 CG LEU A 11 34.672 0.937 3.416 1.00 1.00 C ATOM 178 CD1 LEU A 11 34.006 0.968 2.034 1.00 1.00 C ATOM 179 CD2 LEU A 11 34.905 2.373 3.899 1.00 1.00 C ATOM 0 H LEU A 11 31.961 -0.433 2.841 1.00 1.00 H new ATOM 0 HA LEU A 11 34.488 -1.640 3.580 1.00 1.00 H new ATOM 0 HB2 LEU A 11 32.813 0.724 4.500 1.00 1.00 H new ATOM 0 HB3 LEU A 11 34.225 0.215 5.405 1.00 1.00 H new ATOM 0 HG LEU A 11 35.624 0.412 3.343 1.00 1.00 H new ATOM 0 HD11 LEU A 11 34.654 1.489 1.329 1.00 1.00 H new ATOM 0 HD12 LEU A 11 33.839 -0.052 1.688 1.00 1.00 H new ATOM 0 HD13 LEU A 11 33.051 1.489 2.102 1.00 1.00 H new ATOM 0 HD21 LEU A 11 35.547 2.896 3.190 1.00 1.00 H new ATOM 0 HD22 LEU A 11 33.949 2.892 3.973 1.00 1.00 H new ATOM 0 HD23 LEU A 11 35.384 2.354 4.878 1.00 1.00 H new ATOM 191 N ARG A 12 33.980 -2.419 6.037 1.00 1.00 N ATOM 192 CA ARG A 12 33.640 -3.261 7.186 1.00 1.00 C ATOM 193 C ARG A 12 32.596 -2.597 8.085 1.00 1.00 C ATOM 194 O ARG A 12 32.505 -2.911 9.272 1.00 1.00 O ATOM 195 CB ARG A 12 34.897 -3.552 8.009 1.00 1.00 C ATOM 196 CG ARG A 12 35.859 -4.416 7.188 1.00 1.00 C ATOM 197 CD ARG A 12 37.157 -4.616 7.971 1.00 1.00 C ATOM 198 NE ARG A 12 36.907 -5.422 9.162 1.00 1.00 N ATOM 199 CZ ARG A 12 37.869 -5.668 10.046 1.00 1.00 C ATOM 200 NH1 ARG A 12 39.066 -5.186 9.858 1.00 1.00 N ATOM 201 NH2 ARG A 12 37.615 -6.390 11.104 1.00 1.00 N ATOM 0 H ARG A 12 34.950 -2.105 6.013 1.00 1.00 H new ATOM 0 HA ARG A 12 33.220 -4.189 6.799 1.00 1.00 H new ATOM 0 HB2 ARG A 12 35.383 -2.618 8.293 1.00 1.00 H new ATOM 0 HB3 ARG A 12 34.629 -4.065 8.932 1.00 1.00 H new ATOM 0 HG2 ARG A 12 35.402 -5.381 6.969 1.00 1.00 H new ATOM 0 HG3 ARG A 12 36.069 -3.938 6.231 1.00 1.00 H new ATOM 0 HD2 ARG A 12 37.899 -5.106 7.340 1.00 1.00 H new ATOM 0 HD3 ARG A 12 37.570 -3.649 8.257 1.00 1.00 H new ATOM 0 HE ARG A 12 35.975 -5.805 9.319 1.00 1.00 H new ATOM 0 HH11 ARG A 12 39.264 -4.620 9.033 1.00 1.00 H new ATOM 0 HH12 ARG A 12 39.804 -5.375 10.536 1.00 1.00 H new ATOM 0 HH21 ARG A 12 36.678 -6.765 11.252 1.00 1.00 H new ATOM 0 HH22 ARG A 12 38.353 -6.579 11.782 1.00 1.00 H new ATOM 215 N ARG A 13 31.808 -1.682 7.518 1.00 1.00 N ATOM 216 CA ARG A 13 30.770 -0.980 8.278 1.00 1.00 C ATOM 217 C ARG A 13 29.384 -1.274 7.707 1.00 1.00 C ATOM 218 O ARG A 13 28.389 -1.212 8.428 1.00 1.00 O ATOM 219 CB ARG A 13 31.040 0.528 8.260 1.00 1.00 C ATOM 220 CG ARG A 13 32.300 0.822 9.074 1.00 1.00 C ATOM 221 CD ARG A 13 32.577 2.326 9.065 1.00 1.00 C ATOM 222 NE ARG A 13 33.795 2.619 9.811 1.00 1.00 N ATOM 223 CZ ARG A 13 34.108 3.866 10.151 1.00 1.00 C ATOM 224 NH1 ARG A 13 33.327 4.854 9.803 1.00 1.00 N ATOM 225 NH2 ARG A 13 35.197 4.103 10.828 1.00 1.00 N ATOM 0 H ARG A 13 31.868 -1.409 6.537 1.00 1.00 H new ATOM 0 HA ARG A 13 30.796 -1.336 9.308 1.00 1.00 H new ATOM 0 HB2 ARG A 13 31.166 0.875 7.234 1.00 1.00 H new ATOM 0 HB3 ARG A 13 30.189 1.067 8.677 1.00 1.00 H new ATOM 0 HG2 ARG A 13 32.173 0.471 10.098 1.00 1.00 H new ATOM 0 HG3 ARG A 13 33.150 0.283 8.655 1.00 1.00 H new ATOM 0 HD2 ARG A 13 32.677 2.678 8.038 1.00 1.00 H new ATOM 0 HD3 ARG A 13 31.735 2.861 9.505 1.00 1.00 H new ATOM 0 HE ARG A 13 34.417 1.855 10.076 1.00 1.00 H new ATOM 0 HH11 ARG A 13 32.477 4.669 9.270 1.00 1.00 H new ATOM 0 HH12 ARG A 13 33.567 5.810 10.064 1.00 1.00 H new ATOM 0 HH21 ARG A 13 35.808 3.332 11.097 1.00 1.00 H new ATOM 0 HH22 ARG A 13 35.437 5.059 11.089 1.00 1.00 H new ATOM 239 N GLU A 14 29.320 -1.589 6.408 1.00 1.00 N ATOM 240 CA GLU A 14 28.048 -1.890 5.754 1.00 1.00 C ATOM 241 C GLU A 14 27.940 -3.384 5.457 1.00 1.00 C ATOM 242 O GLU A 14 28.925 -4.115 5.556 1.00 1.00 O ATOM 243 CB GLU A 14 27.951 -1.105 4.446 1.00 1.00 C ATOM 244 CG GLU A 14 27.968 0.403 4.736 1.00 1.00 C ATOM 245 CD GLU A 14 29.402 0.886 4.937 1.00 1.00 C ATOM 246 OE1 GLU A 14 30.292 0.053 4.947 1.00 1.00 O ATOM 247 OE2 GLU A 14 29.589 2.084 5.074 1.00 1.00 O ATOM 0 H GLU A 14 30.133 -1.641 5.794 1.00 1.00 H new ATOM 0 HA GLU A 14 27.234 -1.604 6.420 1.00 1.00 H new ATOM 0 HB2 GLU A 14 28.783 -1.367 3.792 1.00 1.00 H new ATOM 0 HB3 GLU A 14 27.035 -1.372 3.919 1.00 1.00 H new ATOM 0 HG2 GLU A 14 27.507 0.945 3.910 1.00 1.00 H new ATOM 0 HG3 GLU A 14 27.377 0.616 5.627 1.00 1.00 H new ATOM 254 N SER A 15 26.738 -3.831 5.090 1.00 1.00 N ATOM 255 CA SER A 15 26.505 -5.245 4.773 1.00 1.00 C ATOM 256 C SER A 15 25.653 -5.364 3.516 1.00 1.00 C ATOM 257 O SER A 15 24.733 -4.577 3.304 1.00 1.00 O ATOM 258 CB SER A 15 25.793 -5.930 5.940 1.00 1.00 C ATOM 259 OG SER A 15 25.668 -7.318 5.662 1.00 1.00 O ATOM 0 H SER A 15 25.912 -3.239 5.004 1.00 1.00 H new ATOM 0 HA SER A 15 27.466 -5.730 4.602 1.00 1.00 H new ATOM 0 HB2 SER A 15 26.355 -5.781 6.862 1.00 1.00 H new ATOM 0 HB3 SER A 15 24.809 -5.487 6.091 1.00 1.00 H new ATOM 0 HG SER A 15 25.214 -7.761 6.408 1.00 1.00 H new ATOM 265 N ASN A 16 25.967 -6.351 2.682 1.00 1.00 N ATOM 266 CA ASN A 16 25.219 -6.561 1.441 1.00 1.00 C ATOM 267 C ASN A 16 23.862 -7.205 1.715 1.00 1.00 C ATOM 268 O ASN A 16 23.781 -8.294 2.282 1.00 1.00 O ATOM 269 CB ASN A 16 26.025 -7.453 0.496 1.00 1.00 C ATOM 270 CG ASN A 16 25.287 -7.614 -0.830 1.00 1.00 C ATOM 271 OD1 ASN A 16 24.429 -6.704 -1.202 1.00 1.00 O flip ATOM 272 ND2 ASN A 16 25.497 -8.597 -1.541 1.00 1.00 N flip ATOM 0 H ASN A 16 26.726 -7.014 2.838 1.00 1.00 H new ATOM 0 HA ASN A 16 25.051 -5.588 0.979 1.00 1.00 H new ATOM 0 HB2 ASN A 16 27.009 -7.017 0.323 1.00 1.00 H new ATOM 0 HB3 ASN A 16 26.185 -8.430 0.953 1.00 1.00 H new ATOM 0 HD21 ASN A 16 26.169 -9.306 -1.246 1.00 1.00 H new ATOM 0 HD22 ASN A 16 24.999 -8.703 -2.425 1.00 1.00 H new ATOM 279 N SER A 17 22.793 -6.517 1.304 1.00 1.00 N ATOM 280 CA SER A 17 21.430 -7.019 1.505 1.00 1.00 C ATOM 281 C SER A 17 20.721 -7.220 0.166 1.00 1.00 C ATOM 282 O SER A 17 19.568 -7.652 0.126 1.00 1.00 O ATOM 283 CB SER A 17 20.633 -6.025 2.350 1.00 1.00 C ATOM 284 OG SER A 17 20.443 -4.825 1.613 1.00 1.00 O ATOM 0 H SER A 17 22.844 -5.614 0.832 1.00 1.00 H new ATOM 0 HA SER A 17 21.492 -7.979 2.018 1.00 1.00 H new ATOM 0 HB2 SER A 17 19.669 -6.454 2.623 1.00 1.00 H new ATOM 0 HB3 SER A 17 21.162 -5.814 3.279 1.00 1.00 H new ATOM 0 HG SER A 17 20.438 -4.061 2.227 1.00 1.00 H new ATOM 290 N GLY A 18 21.412 -6.907 -0.927 1.00 1.00 N ATOM 291 CA GLY A 18 20.823 -7.062 -2.256 1.00 1.00 C ATOM 292 C GLY A 18 21.704 -6.426 -3.328 1.00 1.00 C ATOM 293 O GLY A 18 22.869 -6.115 -3.079 1.00 1.00 O ATOM 0 H GLY A 18 22.367 -6.549 -0.922 1.00 1.00 H new ATOM 0 HA2 GLY A 18 20.687 -8.121 -2.475 1.00 1.00 H new ATOM 0 HA3 GLY A 18 19.835 -6.603 -2.274 1.00 1.00 H new ATOM 297 N SER A 19 21.143 -6.239 -4.524 1.00 1.00 N ATOM 298 CA SER A 19 21.888 -5.649 -5.641 1.00 1.00 C ATOM 299 C SER A 19 21.041 -4.628 -6.395 1.00 1.00 C ATOM 300 O SER A 19 19.814 -4.623 -6.294 1.00 1.00 O ATOM 301 CB SER A 19 22.330 -6.748 -6.608 1.00 1.00 C ATOM 302 OG SER A 19 21.250 -7.073 -7.474 1.00 1.00 O ATOM 0 H SER A 19 20.178 -6.486 -4.745 1.00 1.00 H new ATOM 0 HA SER A 19 22.760 -5.140 -5.230 1.00 1.00 H new ATOM 0 HB2 SER A 19 23.189 -6.413 -7.189 1.00 1.00 H new ATOM 0 HB3 SER A 19 22.645 -7.632 -6.053 1.00 1.00 H new ATOM 0 HG SER A 19 21.530 -7.776 -8.097 1.00 1.00 H new ATOM 308 N CYS A 20 21.716 -3.767 -7.162 1.00 1.00 N ATOM 309 CA CYS A 20 21.043 -2.732 -7.948 1.00 1.00 C ATOM 310 C CYS A 20 21.833 -2.464 -9.232 1.00 1.00 C ATOM 311 O CYS A 20 23.026 -2.760 -9.309 1.00 1.00 O ATOM 312 CB CYS A 20 20.933 -1.439 -7.125 1.00 1.00 C ATOM 313 SG CYS A 20 22.419 -1.236 -6.108 1.00 1.00 S ATOM 0 H CYS A 20 22.732 -3.768 -7.255 1.00 1.00 H new ATOM 0 HA CYS A 20 20.041 -3.075 -8.207 1.00 1.00 H new ATOM 0 HB2 CYS A 20 20.815 -0.583 -7.789 1.00 1.00 H new ATOM 0 HB3 CYS A 20 20.048 -1.475 -6.490 1.00 1.00 H new ATOM 318 N ASN A 21 21.160 -1.906 -10.243 1.00 1.00 N ATOM 319 CA ASN A 21 21.803 -1.601 -11.528 1.00 1.00 C ATOM 320 C ASN A 21 21.673 -0.120 -11.862 1.00 1.00 C ATOM 321 O ASN A 21 20.580 0.366 -12.151 1.00 1.00 O ATOM 322 CB ASN A 21 21.157 -2.434 -12.639 1.00 1.00 C ATOM 323 CG ASN A 21 21.394 -3.922 -12.390 1.00 1.00 C ATOM 324 OD1 ASN A 21 22.339 -4.302 -11.567 1.00 1.00 O flip ATOM 325 ND2 ASN A 21 20.702 -4.764 -12.961 1.00 1.00 N flip ATOM 0 H ASN A 21 20.172 -1.656 -10.198 1.00 1.00 H new ATOM 0 HA ASN A 21 22.862 -1.848 -11.450 1.00 1.00 H new ATOM 0 HB2 ASN A 21 20.087 -2.231 -12.680 1.00 1.00 H new ATOM 0 HB3 ASN A 21 21.573 -2.149 -13.605 1.00 1.00 H new ATOM 0 HD21 ASN A 21 19.966 -4.469 -13.602 1.00 1.00 H new ATOM 0 HD22 ASN A 21 20.865 -5.757 -12.793 1.00 1.00 H new ATOM 332 N ILE A 22 22.800 0.596 -11.827 1.00 1.00 N ATOM 333 CA ILE A 22 22.807 2.032 -12.132 1.00 1.00 C ATOM 334 C ILE A 22 23.919 2.343 -13.134 1.00 1.00 C ATOM 335 O ILE A 22 25.085 2.021 -12.905 1.00 1.00 O ATOM 336 CB ILE A 22 23.032 2.841 -10.842 1.00 1.00 C ATOM 337 CG1 ILE A 22 22.052 2.357 -9.752 1.00 1.00 C ATOM 338 CG2 ILE A 22 22.771 4.325 -11.135 1.00 1.00 C ATOM 339 CD1 ILE A 22 22.480 2.861 -8.358 1.00 1.00 C ATOM 0 H ILE A 22 23.714 0.210 -11.592 1.00 1.00 H new ATOM 0 HA ILE A 22 21.845 2.308 -12.564 1.00 1.00 H new ATOM 0 HB ILE A 22 24.056 2.704 -10.494 1.00 1.00 H new ATOM 0 HG12 ILE A 22 21.047 2.713 -9.978 1.00 1.00 H new ATOM 0 HG13 ILE A 22 22.012 1.268 -9.752 1.00 1.00 H new ATOM 0 HG21 ILE A 22 22.928 4.908 -10.227 1.00 1.00 H new ATOM 0 HG22 ILE A 22 23.456 4.669 -11.910 1.00 1.00 H new ATOM 0 HG23 ILE A 22 21.744 4.453 -11.476 1.00 1.00 H new ATOM 0 HD11 ILE A 22 21.772 2.505 -7.609 1.00 1.00 H new ATOM 0 HD12 ILE A 22 23.475 2.483 -8.124 1.00 1.00 H new ATOM 0 HD13 ILE A 22 22.495 3.951 -8.354 1.00 1.00 H new ATOM 351 N ASN A 23 23.547 2.968 -14.245 1.00 1.00 N ATOM 352 CA ASN A 23 24.508 3.323 -15.288 1.00 1.00 C ATOM 353 C ASN A 23 25.245 2.086 -15.803 1.00 1.00 C ATOM 354 O ASN A 23 26.426 2.155 -16.142 1.00 1.00 O ATOM 355 CB ASN A 23 25.526 4.331 -14.753 1.00 1.00 C ATOM 356 CG ASN A 23 26.458 4.796 -15.874 1.00 1.00 C ATOM 357 OD1 ASN A 23 27.605 4.357 -15.942 1.00 1.00 O ATOM 358 ND2 ASN A 23 26.037 5.667 -16.758 1.00 1.00 N ATOM 0 H ASN A 23 22.586 3.241 -14.449 1.00 1.00 H new ATOM 0 HA ASN A 23 23.952 3.769 -16.113 1.00 1.00 H new ATOM 0 HB2 ASN A 23 25.007 5.188 -14.324 1.00 1.00 H new ATOM 0 HB3 ASN A 23 26.109 3.878 -13.951 1.00 1.00 H new ATOM 0 HD21 ASN A 23 26.660 5.981 -17.502 1.00 1.00 H new ATOM 0 HD22 ASN A 23 25.086 6.031 -16.702 1.00 1.00 H new ATOM 365 N GLY A 24 24.540 0.963 -15.878 1.00 1.00 N ATOM 366 CA GLY A 24 25.134 -0.274 -16.376 1.00 1.00 C ATOM 367 C GLY A 24 26.053 -0.919 -15.338 1.00 1.00 C ATOM 368 O GLY A 24 26.287 -2.127 -15.374 1.00 1.00 O ATOM 0 H GLY A 24 23.561 0.882 -15.602 1.00 1.00 H new ATOM 0 HA2 GLY A 24 24.343 -0.974 -16.647 1.00 1.00 H new ATOM 0 HA3 GLY A 24 25.700 -0.066 -17.284 1.00 1.00 H new ATOM 372 N ARG A 25 26.565 -0.114 -14.412 1.00 1.00 N ATOM 373 CA ARG A 25 27.453 -0.639 -13.377 1.00 1.00 C ATOM 374 C ARG A 25 26.650 -1.440 -12.368 1.00 1.00 C ATOM 375 O ARG A 25 25.533 -1.064 -12.010 1.00 1.00 O ATOM 376 CB ARG A 25 28.182 0.502 -12.661 1.00 1.00 C ATOM 377 CG ARG A 25 29.169 1.160 -13.629 1.00 1.00 C ATOM 378 CD ARG A 25 29.835 2.355 -12.949 1.00 1.00 C ATOM 379 NE ARG A 25 30.624 1.911 -11.805 1.00 1.00 N ATOM 380 CZ ARG A 25 31.871 1.475 -11.958 1.00 1.00 C ATOM 381 NH1 ARG A 25 32.409 1.437 -13.147 1.00 1.00 N ATOM 382 NH2 ARG A 25 32.555 1.086 -10.918 1.00 1.00 N ATOM 0 H ARG A 25 26.385 0.888 -14.355 1.00 1.00 H new ATOM 0 HA ARG A 25 28.192 -1.284 -13.851 1.00 1.00 H new ATOM 0 HB2 ARG A 25 27.463 1.238 -12.300 1.00 1.00 H new ATOM 0 HB3 ARG A 25 28.711 0.119 -11.788 1.00 1.00 H new ATOM 0 HG2 ARG A 25 29.924 0.438 -13.940 1.00 1.00 H new ATOM 0 HG3 ARG A 25 28.648 1.485 -14.530 1.00 1.00 H new ATOM 0 HD2 ARG A 25 30.475 2.877 -13.660 1.00 1.00 H new ATOM 0 HD3 ARG A 25 29.076 3.066 -12.622 1.00 1.00 H new ATOM 0 HE ARG A 25 30.212 1.935 -10.872 1.00 1.00 H new ATOM 0 HH11 ARG A 25 31.873 1.742 -13.959 1.00 1.00 H new ATOM 0 HH12 ARG A 25 33.366 1.102 -13.264 1.00 1.00 H new ATOM 0 HH21 ARG A 25 32.133 1.117 -9.990 1.00 1.00 H new ATOM 0 HH22 ARG A 25 33.512 0.751 -11.033 1.00 1.00 H new ATOM 396 N ILE A 26 27.218 -2.548 -11.906 1.00 1.00 N ATOM 397 CA ILE A 26 26.540 -3.383 -10.924 1.00 1.00 C ATOM 398 C ILE A 26 26.950 -2.959 -9.525 1.00 1.00 C ATOM 399 O ILE A 26 28.115 -3.081 -9.145 1.00 1.00 O ATOM 400 CB ILE A 26 26.908 -4.855 -11.141 1.00 1.00 C ATOM 401 CG1 ILE A 26 26.700 -5.232 -12.619 1.00 1.00 C ATOM 402 CG2 ILE A 26 26.035 -5.745 -10.251 1.00 1.00 C ATOM 403 CD1 ILE A 26 25.264 -4.906 -13.069 1.00 1.00 C ATOM 0 H ILE A 26 28.137 -2.886 -12.192 1.00 1.00 H new ATOM 0 HA ILE A 26 25.463 -3.264 -11.041 1.00 1.00 H new ATOM 0 HB ILE A 26 27.955 -5.004 -10.878 1.00 1.00 H new ATOM 0 HG12 ILE A 26 27.413 -4.690 -13.241 1.00 1.00 H new ATOM 0 HG13 ILE A 26 26.898 -6.295 -12.759 1.00 1.00 H new ATOM 0 HG21 ILE A 26 26.301 -6.790 -10.409 1.00 1.00 H new ATOM 0 HG22 ILE A 26 26.197 -5.484 -9.205 1.00 1.00 H new ATOM 0 HG23 ILE A 26 24.986 -5.595 -10.504 1.00 1.00 H new ATOM 0 HD11 ILE A 26 25.140 -5.181 -14.117 1.00 1.00 H new ATOM 0 HD12 ILE A 26 24.556 -5.468 -12.460 1.00 1.00 H new ATOM 0 HD13 ILE A 26 25.079 -3.839 -12.949 1.00 1.00 H new ATOM 415 N PHE A 27 25.982 -2.455 -8.761 1.00 1.00 N ATOM 416 CA PHE A 27 26.245 -1.994 -7.400 1.00 1.00 C ATOM 417 C PHE A 27 25.536 -2.888 -6.397 1.00 1.00 C ATOM 418 O PHE A 27 24.494 -3.468 -6.693 1.00 1.00 O ATOM 419 CB PHE A 27 25.770 -0.556 -7.225 1.00 1.00 C ATOM 420 CG PHE A 27 26.614 0.378 -8.069 1.00 1.00 C ATOM 421 CD1 PHE A 27 27.975 0.538 -7.795 1.00 1.00 C ATOM 422 CD2 PHE A 27 26.031 1.085 -9.123 1.00 1.00 C ATOM 423 CE1 PHE A 27 28.753 1.401 -8.576 1.00 1.00 C ATOM 424 CE2 PHE A 27 26.806 1.948 -9.906 1.00 1.00 C ATOM 425 CZ PHE A 27 28.167 2.105 -9.632 1.00 1.00 C ATOM 0 H PHE A 27 25.012 -2.356 -9.061 1.00 1.00 H new ATOM 0 HA PHE A 27 27.320 -2.038 -7.224 1.00 1.00 H new ATOM 0 HB2 PHE A 27 24.722 -0.473 -7.514 1.00 1.00 H new ATOM 0 HB3 PHE A 27 25.835 -0.269 -6.176 1.00 1.00 H new ATOM 0 HD1 PHE A 27 28.428 -0.005 -6.979 1.00 1.00 H new ATOM 0 HD2 PHE A 27 24.979 0.965 -9.334 1.00 1.00 H new ATOM 0 HE1 PHE A 27 29.805 1.523 -8.363 1.00 1.00 H new ATOM 0 HE2 PHE A 27 26.352 2.492 -10.721 1.00 1.00 H new ATOM 0 HZ PHE A 27 28.766 2.770 -10.236 1.00 1.00 H new ATOM 435 N SER A 28 26.119 -3.007 -5.209 1.00 1.00 N ATOM 436 CA SER A 28 25.553 -3.846 -4.161 1.00 1.00 C ATOM 437 C SER A 28 24.749 -3.008 -3.177 1.00 1.00 C ATOM 438 O SER A 28 25.264 -2.042 -2.609 1.00 1.00 O ATOM 439 CB SER A 28 26.679 -4.565 -3.417 1.00 1.00 C ATOM 440 OG SER A 28 26.131 -5.642 -2.670 1.00 1.00 O ATOM 0 H SER A 28 26.984 -2.533 -4.948 1.00 1.00 H new ATOM 0 HA SER A 28 24.888 -4.577 -4.622 1.00 1.00 H new ATOM 0 HB2 SER A 28 27.419 -4.937 -4.125 1.00 1.00 H new ATOM 0 HB3 SER A 28 27.194 -3.871 -2.753 1.00 1.00 H new ATOM 0 HG SER A 28 25.302 -5.351 -2.236 1.00 1.00 H new ATOM 446 N LEU A 29 23.493 -3.387 -2.960 1.00 1.00 N ATOM 447 CA LEU A 29 22.649 -2.659 -2.023 1.00 1.00 C ATOM 448 C LEU A 29 23.177 -2.893 -0.618 1.00 1.00 C ATOM 449 O LEU A 29 22.934 -3.941 -0.017 1.00 1.00 O ATOM 450 CB LEU A 29 21.197 -3.150 -2.126 1.00 1.00 C ATOM 451 CG LEU A 29 20.280 -2.309 -1.224 1.00 1.00 C ATOM 452 CD1 LEU A 29 20.248 -0.847 -1.700 1.00 1.00 C ATOM 453 CD2 LEU A 29 18.865 -2.895 -1.276 1.00 1.00 C ATOM 0 H LEU A 29 23.044 -4.182 -3.414 1.00 1.00 H new ATOM 0 HA LEU A 29 22.669 -1.595 -2.257 1.00 1.00 H new ATOM 0 HB2 LEU A 29 20.858 -3.087 -3.160 1.00 1.00 H new ATOM 0 HB3 LEU A 29 21.140 -4.199 -1.836 1.00 1.00 H new ATOM 0 HG LEU A 29 20.661 -2.332 -0.203 1.00 1.00 H new ATOM 0 HD11 LEU A 29 19.594 -0.267 -1.049 1.00 1.00 H new ATOM 0 HD12 LEU A 29 21.255 -0.431 -1.666 1.00 1.00 H new ATOM 0 HD13 LEU A 29 19.873 -0.805 -2.722 1.00 1.00 H new ATOM 0 HD21 LEU A 29 18.204 -2.307 -0.640 1.00 1.00 H new ATOM 0 HD22 LEU A 29 18.498 -2.870 -2.302 1.00 1.00 H new ATOM 0 HD23 LEU A 29 18.885 -3.926 -0.923 1.00 1.00 H new ATOM 465 N CYS A 30 23.930 -1.922 -0.103 1.00 1.00 N ATOM 466 CA CYS A 30 24.515 -2.037 1.230 1.00 1.00 C ATOM 467 C CYS A 30 23.693 -1.273 2.272 1.00 1.00 C ATOM 468 O CYS A 30 23.323 -0.117 2.070 1.00 1.00 O ATOM 469 CB CYS A 30 25.977 -1.522 1.199 1.00 1.00 C ATOM 470 SG CYS A 30 27.127 -2.881 1.558 1.00 1.00 S ATOM 0 H CYS A 30 24.148 -1.051 -0.587 1.00 1.00 H new ATOM 0 HA CYS A 30 24.509 -3.087 1.521 1.00 1.00 H new ATOM 0 HB2 CYS A 30 26.200 -1.096 0.221 1.00 1.00 H new ATOM 0 HB3 CYS A 30 26.105 -0.724 1.931 1.00 1.00 H new ATOM 475 N CYS A 31 23.424 -1.941 3.399 1.00 1.00 N ATOM 476 CA CYS A 31 22.652 -1.345 4.492 1.00 1.00 C ATOM 477 C CYS A 31 23.440 -1.413 5.796 1.00 1.00 C ATOM 478 O CYS A 31 24.408 -2.166 5.910 1.00 1.00 O ATOM 479 CB CYS A 31 21.325 -2.087 4.660 1.00 1.00 C ATOM 480 SG CYS A 31 20.344 -1.927 3.145 1.00 1.00 S ATOM 0 H CYS A 31 23.731 -2.897 3.577 1.00 1.00 H new ATOM 0 HA CYS A 31 22.456 -0.301 4.248 1.00 1.00 H new ATOM 0 HB2 CYS A 31 21.510 -3.139 4.876 1.00 1.00 H new ATOM 0 HB3 CYS A 31 20.773 -1.680 5.507 1.00 1.00 H new ATOM 485 N ARG A 32 23.017 -0.617 6.779 1.00 1.00 N ATOM 486 CA ARG A 32 23.682 -0.582 8.085 1.00 1.00 C ATOM 487 C ARG A 32 22.672 -0.283 9.188 1.00 1.00 C ATOM 488 O ARG A 32 22.008 0.736 9.099 1.00 1.00 O ATOM 489 CB ARG A 32 24.780 0.488 8.084 1.00 1.00 C ATOM 490 CG ARG A 32 25.541 0.460 9.414 1.00 1.00 C ATOM 491 CD ARG A 32 26.618 1.546 9.410 1.00 1.00 C ATOM 492 NE ARG A 32 27.458 1.429 10.596 1.00 1.00 N ATOM 493 CZ ARG A 32 28.227 2.436 10.994 1.00 1.00 C ATOM 494 NH1 ARG A 32 28.232 3.556 10.325 1.00 1.00 N ATOM 495 NH2 ARG A 32 28.975 2.307 12.055 1.00 1.00 N ATOM 496 OXT ARG A 32 22.579 -1.078 10.108 1.00 1.00 O ATOM 0 H ARG A 32 22.218 0.012 6.697 1.00 1.00 H new ATOM 0 HA ARG A 32 24.130 -1.558 8.274 1.00 1.00 H new ATOM 0 HB2 ARG A 32 25.469 0.313 7.258 1.00 1.00 H new ATOM 0 HB3 ARG A 32 24.339 1.473 7.928 1.00 1.00 H new ATOM 0 HG2 ARG A 32 24.851 0.620 10.243 1.00 1.00 H new ATOM 0 HG3 ARG A 32 25.997 -0.519 9.563 1.00 1.00 H new ATOM 0 HD2 ARG A 32 27.230 1.458 8.512 1.00 1.00 H new ATOM 0 HD3 ARG A 32 26.151 2.531 9.382 1.00 1.00 H new ATOM 0 HE ARG A 32 27.455 0.559 11.129 1.00 1.00 H new ATOM 0 HH11 ARG A 32 27.645 3.658 9.497 1.00 1.00 H new ATOM 0 HH12 ARG A 32 28.822 4.330 10.630 1.00 1.00 H new ATOM 0 HH21 ARG A 32 28.970 1.432 12.580 1.00 1.00 H new ATOM 0 HH22 ARG A 32 29.565 3.081 12.360 1.00 1.00 H new