USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=6 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 Single : A 5 HIS : no HD1:sc= -4.1! C(o=-4.1!,f=-8.1!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0712 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.37 K(o=-1.4,f=-8.5!) USER MOD Single : A 17 SER OG : rot -62:sc= 0.151 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0212 F(o=-1.3!,f=-0.021) USER MOD Single : A 23 ASN : amide:sc= -0.862 X(o=-0.86,f=-0.9) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 4 19.240 0.190 4.142 1.00 1.00 N ATOM 66 CA CYS A 4 19.706 -0.420 2.892 1.00 1.00 C ATOM 67 C CYS A 4 19.824 0.622 1.789 1.00 1.00 C ATOM 68 O CYS A 4 18.942 1.462 1.616 1.00 1.00 O ATOM 69 CB CYS A 4 18.742 -1.532 2.448 1.00 1.00 C ATOM 70 SG CYS A 4 18.132 -2.419 3.904 1.00 1.00 S ATOM 0 HA CYS A 4 20.691 -0.848 3.075 1.00 1.00 H new ATOM 0 HB2 CYS A 4 17.907 -1.104 1.893 1.00 1.00 H new ATOM 0 HB3 CYS A 4 19.251 -2.222 1.775 1.00 1.00 H new ATOM 75 N HIS A 5 20.925 0.553 1.045 1.00 1.00 N ATOM 76 CA HIS A 5 21.175 1.486 -0.051 1.00 1.00 C ATOM 77 C HIS A 5 21.978 0.791 -1.146 1.00 1.00 C ATOM 78 O HIS A 5 22.418 -0.344 -0.976 1.00 1.00 O ATOM 79 CB HIS A 5 21.951 2.703 0.463 1.00 1.00 C ATOM 80 CG HIS A 5 21.987 3.762 -0.605 1.00 1.00 C ATOM 81 ND1 HIS A 5 23.018 3.847 -1.527 1.00 1.00 N ATOM 82 CD2 HIS A 5 21.126 4.787 -0.907 1.00 1.00 C ATOM 83 CE1 HIS A 5 22.755 4.892 -2.333 1.00 1.00 C ATOM 84 NE2 HIS A 5 21.612 5.500 -2.000 1.00 1.00 N ATOM 0 H HIS A 5 21.660 -0.141 1.181 1.00 1.00 H new ATOM 0 HA HIS A 5 20.220 1.818 -0.459 1.00 1.00 H new ATOM 0 HB2 HIS A 5 21.478 3.095 1.363 1.00 1.00 H new ATOM 0 HB3 HIS A 5 22.965 2.412 0.736 1.00 1.00 H new ATOM 0 HD2 HIS A 5 20.211 5.007 -0.378 1.00 1.00 H new ATOM 0 HE1 HIS A 5 23.390 5.202 -3.150 1.00 1.00 H new ATOM 0 HE2 HIS A 5 21.187 6.311 -2.450 1.00 1.00 H new ATOM 93 N CYS A 6 22.166 1.477 -2.272 1.00 1.00 N ATOM 94 CA CYS A 6 22.913 0.913 -3.402 1.00 1.00 C ATOM 95 C CYS A 6 24.170 1.746 -3.665 1.00 1.00 C ATOM 96 O CYS A 6 24.100 2.965 -3.814 1.00 1.00 O ATOM 97 CB CYS A 6 22.004 0.904 -4.646 1.00 1.00 C ATOM 98 SG CYS A 6 21.101 -0.667 -4.734 1.00 1.00 S ATOM 0 H CYS A 6 21.814 2.421 -2.429 1.00 1.00 H new ATOM 0 HA CYS A 6 23.220 -0.107 -3.171 1.00 1.00 H new ATOM 0 HB2 CYS A 6 21.301 1.736 -4.601 1.00 1.00 H new ATOM 0 HB3 CYS A 6 22.603 1.041 -5.546 1.00 1.00 H new ATOM 103 N ARG A 7 25.327 1.073 -3.706 1.00 1.00 N ATOM 104 CA ARG A 7 26.602 1.764 -3.934 1.00 1.00 C ATOM 105 C ARG A 7 27.605 0.877 -4.675 1.00 1.00 C ATOM 106 O ARG A 7 27.387 -0.325 -4.840 1.00 1.00 O ATOM 107 CB ARG A 7 27.183 2.207 -2.597 1.00 1.00 C ATOM 108 CG ARG A 7 27.189 1.030 -1.624 1.00 1.00 C ATOM 109 CD ARG A 7 27.751 1.507 -0.291 1.00 1.00 C ATOM 110 NE ARG A 7 26.810 2.419 0.362 1.00 1.00 N ATOM 111 CZ ARG A 7 27.121 3.020 1.506 1.00 1.00 C ATOM 112 NH1 ARG A 7 28.283 2.803 2.061 1.00 1.00 N ATOM 113 NH2 ARG A 7 26.267 3.827 2.074 1.00 1.00 N ATOM 0 H ARG A 7 25.407 0.063 -3.586 1.00 1.00 H new ATOM 0 HA ARG A 7 26.409 2.634 -4.562 1.00 1.00 H new ATOM 0 HB2 ARG A 7 28.197 2.582 -2.736 1.00 1.00 H new ATOM 0 HB3 ARG A 7 26.594 3.027 -2.187 1.00 1.00 H new ATOM 0 HG2 ARG A 7 26.179 0.643 -1.492 1.00 1.00 H new ATOM 0 HG3 ARG A 7 27.794 0.214 -2.020 1.00 1.00 H new ATOM 0 HD2 ARG A 7 27.946 0.652 0.356 1.00 1.00 H new ATOM 0 HD3 ARG A 7 28.704 2.011 -0.450 1.00 1.00 H new ATOM 0 HE ARG A 7 25.902 2.596 -0.068 1.00 1.00 H new ATOM 0 HH11 ARG A 7 28.951 2.173 1.617 1.00 1.00 H new ATOM 0 HH12 ARG A 7 28.523 3.264 2.939 1.00 1.00 H new ATOM 0 HH21 ARG A 7 25.360 3.997 1.640 1.00 1.00 H new ATOM 0 HH22 ARG A 7 26.507 4.288 2.952 1.00 1.00 H new ATOM 127 N SER A 8 28.702 1.487 -5.138 1.00 1.00 N ATOM 128 CA SER A 8 29.731 0.765 -5.884 1.00 1.00 C ATOM 129 C SER A 8 30.308 -0.388 -5.064 1.00 1.00 C ATOM 130 O SER A 8 30.489 -1.490 -5.583 1.00 1.00 O ATOM 131 CB SER A 8 30.862 1.723 -6.259 1.00 1.00 C ATOM 132 OG SER A 8 31.412 2.287 -5.076 1.00 1.00 O ATOM 0 H SER A 8 28.897 2.480 -5.008 1.00 1.00 H new ATOM 0 HA SER A 8 29.268 0.355 -6.782 1.00 1.00 H new ATOM 0 HB2 SER A 8 31.634 1.192 -6.815 1.00 1.00 H new ATOM 0 HB3 SER A 8 30.485 2.512 -6.910 1.00 1.00 H new ATOM 0 HG SER A 8 32.139 2.900 -5.313 1.00 1.00 H new ATOM 138 N ARG A 9 30.603 -0.139 -3.787 1.00 1.00 N ATOM 139 CA ARG A 9 31.164 -1.182 -2.922 1.00 1.00 C ATOM 140 C ARG A 9 30.695 -1.007 -1.481 1.00 1.00 C ATOM 141 O ARG A 9 30.653 0.108 -0.962 1.00 1.00 O ATOM 142 CB ARG A 9 32.697 -1.145 -2.964 1.00 1.00 C ATOM 143 CG ARG A 9 33.190 -1.640 -4.325 1.00 1.00 C ATOM 144 CD ARG A 9 34.720 -1.632 -4.351 1.00 1.00 C ATOM 145 NE ARG A 9 35.203 -2.079 -5.652 1.00 1.00 N ATOM 146 CZ ARG A 9 36.501 -2.110 -5.932 1.00 1.00 C ATOM 147 NH1 ARG A 9 37.372 -1.741 -5.033 1.00 1.00 N ATOM 148 NH2 ARG A 9 36.906 -2.509 -7.107 1.00 1.00 N ATOM 0 H ARG A 9 30.466 0.763 -3.332 1.00 1.00 H new ATOM 0 HA ARG A 9 30.813 -2.145 -3.293 1.00 1.00 H new ATOM 0 HB2 ARG A 9 33.050 -0.129 -2.786 1.00 1.00 H new ATOM 0 HB3 ARG A 9 33.107 -1.769 -2.170 1.00 1.00 H new ATOM 0 HG2 ARG A 9 32.818 -2.647 -4.513 1.00 1.00 H new ATOM 0 HG3 ARG A 9 32.799 -1.003 -5.118 1.00 1.00 H new ATOM 0 HD2 ARG A 9 35.089 -0.628 -4.143 1.00 1.00 H new ATOM 0 HD3 ARG A 9 35.108 -2.283 -3.567 1.00 1.00 H new ATOM 0 HE ARG A 9 34.531 -2.374 -6.361 1.00 1.00 H new ATOM 0 HH11 ARG A 9 37.056 -1.429 -4.115 1.00 1.00 H new ATOM 0 HH12 ARG A 9 38.369 -1.765 -5.248 1.00 1.00 H new ATOM 0 HH21 ARG A 9 36.226 -2.797 -7.810 1.00 1.00 H new ATOM 0 HH22 ARG A 9 37.903 -2.533 -7.322 1.00 1.00 H new ATOM 162 N CYS A 10 30.351 -2.119 -0.837 1.00 1.00 N ATOM 163 CA CYS A 10 29.892 -2.078 0.549 1.00 1.00 C ATOM 164 C CYS A 10 31.084 -1.988 1.495 1.00 1.00 C ATOM 165 O CYS A 10 31.891 -2.913 1.587 1.00 1.00 O ATOM 166 CB CYS A 10 29.076 -3.332 0.873 1.00 1.00 C ATOM 167 SG CYS A 10 27.768 -3.557 -0.362 1.00 1.00 S ATOM 0 H CYS A 10 30.381 -3.052 -1.248 1.00 1.00 H new ATOM 0 HA CYS A 10 29.263 -1.197 0.679 1.00 1.00 H new ATOM 0 HB2 CYS A 10 29.727 -4.206 0.888 1.00 1.00 H new ATOM 0 HB3 CYS A 10 28.638 -3.244 1.867 1.00 1.00 H new ATOM 172 N LEU A 11 31.180 -0.867 2.199 1.00 1.00 N ATOM 173 CA LEU A 11 32.270 -0.653 3.144 1.00 1.00 C ATOM 174 C LEU A 11 32.098 -1.572 4.354 1.00 1.00 C ATOM 175 O LEU A 11 31.046 -2.187 4.532 1.00 1.00 O ATOM 176 CB LEU A 11 32.294 0.822 3.582 1.00 1.00 C ATOM 177 CG LEU A 11 32.985 1.675 2.511 1.00 1.00 C ATOM 178 CD1 LEU A 11 32.184 1.616 1.207 1.00 1.00 C ATOM 179 CD2 LEU A 11 33.066 3.125 2.994 1.00 1.00 C ATOM 0 H LEU A 11 30.518 -0.093 2.134 1.00 1.00 H new ATOM 0 HA LEU A 11 33.219 -0.890 2.663 1.00 1.00 H new ATOM 0 HB2 LEU A 11 31.277 1.179 3.743 1.00 1.00 H new ATOM 0 HB3 LEU A 11 32.820 0.920 4.532 1.00 1.00 H new ATOM 0 HG LEU A 11 33.989 1.290 2.334 1.00 1.00 H new ATOM 0 HD11 LEU A 11 32.678 2.223 0.449 1.00 1.00 H new ATOM 0 HD12 LEU A 11 32.125 0.583 0.863 1.00 1.00 H new ATOM 0 HD13 LEU A 11 31.178 1.999 1.380 1.00 1.00 H new ATOM 0 HD21 LEU A 11 33.557 3.734 2.235 1.00 1.00 H new ATOM 0 HD22 LEU A 11 32.060 3.506 3.171 1.00 1.00 H new ATOM 0 HD23 LEU A 11 33.639 3.168 3.920 1.00 1.00 H new ATOM 191 N ARG A 12 33.140 -1.678 5.174 1.00 1.00 N ATOM 192 CA ARG A 12 33.096 -2.546 6.352 1.00 1.00 C ATOM 193 C ARG A 12 32.078 -2.051 7.384 1.00 1.00 C ATOM 194 O ARG A 12 32.180 -2.377 8.568 1.00 1.00 O ATOM 195 CB ARG A 12 34.480 -2.604 7.001 1.00 1.00 C ATOM 196 CG ARG A 12 35.442 -3.368 6.087 1.00 1.00 C ATOM 197 CD ARG A 12 36.842 -3.366 6.706 1.00 1.00 C ATOM 198 NE ARG A 12 37.771 -4.096 5.850 1.00 1.00 N ATOM 199 CZ ARG A 12 39.055 -4.212 6.171 1.00 1.00 C ATOM 200 NH1 ARG A 12 39.506 -3.666 7.267 1.00 1.00 N ATOM 201 NH2 ARG A 12 39.866 -4.870 5.389 1.00 1.00 N ATOM 0 H ARG A 12 34.020 -1.178 5.048 1.00 1.00 H new ATOM 0 HA ARG A 12 32.791 -3.538 6.021 1.00 1.00 H new ATOM 0 HB2 ARG A 12 34.853 -1.595 7.177 1.00 1.00 H new ATOM 0 HB3 ARG A 12 34.417 -3.095 7.972 1.00 1.00 H new ATOM 0 HG2 ARG A 12 35.095 -4.392 5.950 1.00 1.00 H new ATOM 0 HG3 ARG A 12 35.468 -2.905 5.100 1.00 1.00 H new ATOM 0 HD2 ARG A 12 37.187 -2.341 6.839 1.00 1.00 H new ATOM 0 HD3 ARG A 12 36.811 -3.823 7.695 1.00 1.00 H new ATOM 0 HE ARG A 12 37.429 -4.525 4.990 1.00 1.00 H new ATOM 0 HH11 ARG A 12 38.873 -3.150 7.878 1.00 1.00 H new ATOM 0 HH12 ARG A 12 40.492 -3.755 7.513 1.00 1.00 H new ATOM 0 HH21 ARG A 12 39.514 -5.295 4.531 1.00 1.00 H new ATOM 0 HH22 ARG A 12 40.852 -4.959 5.635 1.00 1.00 H new ATOM 215 N ARG A 13 31.097 -1.267 6.934 1.00 1.00 N ATOM 216 CA ARG A 13 30.060 -0.735 7.822 1.00 1.00 C ATOM 217 C ARG A 13 28.678 -1.240 7.408 1.00 1.00 C ATOM 218 O ARG A 13 27.761 -1.288 8.228 1.00 1.00 O ATOM 219 CB ARG A 13 30.087 0.795 7.790 1.00 1.00 C ATOM 220 CG ARG A 13 31.371 1.286 8.463 1.00 1.00 C ATOM 221 CD ARG A 13 31.449 2.811 8.375 1.00 1.00 C ATOM 222 NE ARG A 13 32.670 3.288 9.015 1.00 1.00 N ATOM 223 CZ ARG A 13 33.018 4.571 8.961 1.00 1.00 C ATOM 224 NH1 ARG A 13 32.267 5.424 8.320 1.00 1.00 N ATOM 225 NH2 ARG A 13 34.112 4.975 9.545 1.00 1.00 N ATOM 0 H ARG A 13 30.998 -0.986 5.959 1.00 1.00 H new ATOM 0 HA ARG A 13 30.262 -1.081 8.836 1.00 1.00 H new ATOM 0 HB2 ARG A 13 30.042 1.151 6.761 1.00 1.00 H new ATOM 0 HB3 ARG A 13 29.215 1.198 8.305 1.00 1.00 H new ATOM 0 HG2 ARG A 13 31.389 0.971 9.506 1.00 1.00 H new ATOM 0 HG3 ARG A 13 32.240 0.839 7.980 1.00 1.00 H new ATOM 0 HD2 ARG A 13 31.430 3.124 7.331 1.00 1.00 H new ATOM 0 HD3 ARG A 13 30.579 3.256 8.857 1.00 1.00 H new ATOM 0 HE ARG A 13 33.267 2.627 9.512 1.00 1.00 H new ATOM 0 HH11 ARG A 13 31.413 5.107 7.860 1.00 1.00 H new ATOM 0 HH12 ARG A 13 32.534 6.408 8.279 1.00 1.00 H new ATOM 0 HH21 ARG A 13 34.701 4.307 10.043 1.00 1.00 H new ATOM 0 HH22 ARG A 13 34.379 5.959 9.504 1.00 1.00 H new ATOM 239 N GLU A 14 28.527 -1.612 6.131 1.00 1.00 N ATOM 240 CA GLU A 14 27.244 -2.106 5.623 1.00 1.00 C ATOM 241 C GLU A 14 27.375 -3.556 5.160 1.00 1.00 C ATOM 242 O GLU A 14 28.281 -3.896 4.399 1.00 1.00 O ATOM 243 CB GLU A 14 26.792 -1.243 4.443 1.00 1.00 C ATOM 244 CG GLU A 14 26.670 0.215 4.882 1.00 1.00 C ATOM 245 CD GLU A 14 25.606 0.355 5.965 1.00 1.00 C ATOM 246 OE1 GLU A 14 24.760 -0.519 6.054 1.00 1.00 O ATOM 247 OE2 GLU A 14 25.644 1.342 6.681 1.00 1.00 O ATOM 0 H GLU A 14 29.273 -1.580 5.436 1.00 1.00 H new ATOM 0 HA GLU A 14 26.509 -2.053 6.426 1.00 1.00 H new ATOM 0 HB2 GLU A 14 27.507 -1.327 3.625 1.00 1.00 H new ATOM 0 HB3 GLU A 14 25.833 -1.600 4.066 1.00 1.00 H new ATOM 0 HG2 GLU A 14 27.630 0.570 5.258 1.00 1.00 H new ATOM 0 HG3 GLU A 14 26.412 0.839 4.026 1.00 1.00 H new ATOM 254 N SER A 15 26.460 -4.405 5.621 1.00 1.00 N ATOM 255 CA SER A 15 26.478 -5.816 5.241 1.00 1.00 C ATOM 256 C SER A 15 25.947 -5.989 3.819 1.00 1.00 C ATOM 257 O SER A 15 25.005 -5.311 3.417 1.00 1.00 O ATOM 258 CB SER A 15 25.620 -6.625 6.218 1.00 1.00 C ATOM 259 OG SER A 15 26.323 -6.770 7.446 1.00 1.00 O ATOM 0 H SER A 15 25.703 -4.144 6.253 1.00 1.00 H new ATOM 0 HA SER A 15 27.506 -6.178 5.278 1.00 1.00 H new ATOM 0 HB2 SER A 15 24.668 -6.122 6.387 1.00 1.00 H new ATOM 0 HB3 SER A 15 25.393 -7.604 5.797 1.00 1.00 H new ATOM 0 HG SER A 15 25.778 -7.286 8.076 1.00 1.00 H new ATOM 265 N ASN A 16 26.556 -6.901 3.063 1.00 1.00 N ATOM 266 CA ASN A 16 26.131 -7.147 1.682 1.00 1.00 C ATOM 267 C ASN A 16 24.951 -8.115 1.641 1.00 1.00 C ATOM 268 O ASN A 16 25.086 -9.290 1.984 1.00 1.00 O ATOM 269 CB ASN A 16 27.294 -7.723 0.875 1.00 1.00 C ATOM 270 CG ASN A 16 27.748 -9.045 1.485 1.00 1.00 C ATOM 271 OD1 ASN A 16 27.418 -9.346 2.632 1.00 1.00 O ATOM 272 ND2 ASN A 16 28.490 -9.858 0.782 1.00 1.00 N ATOM 0 H ASN A 16 27.337 -7.477 3.377 1.00 1.00 H new ATOM 0 HA ASN A 16 25.818 -6.198 1.246 1.00 1.00 H new ATOM 0 HB2 ASN A 16 26.988 -7.877 -0.160 1.00 1.00 H new ATOM 0 HB3 ASN A 16 28.123 -7.016 0.861 1.00 1.00 H new ATOM 0 HD21 ASN A 16 28.797 -10.744 1.183 1.00 1.00 H new ATOM 0 HD22 ASN A 16 28.762 -9.607 -0.168 1.00 1.00 H new ATOM 279 N SER A 17 23.792 -7.609 1.218 1.00 1.00 N ATOM 280 CA SER A 17 22.579 -8.427 1.129 1.00 1.00 C ATOM 281 C SER A 17 22.345 -8.908 -0.301 1.00 1.00 C ATOM 282 O SER A 17 22.130 -10.097 -0.535 1.00 1.00 O ATOM 283 CB SER A 17 21.372 -7.611 1.593 1.00 1.00 C ATOM 284 OG SER A 17 21.025 -6.671 0.583 1.00 1.00 O ATOM 0 H SER A 17 23.666 -6.638 0.932 1.00 1.00 H new ATOM 0 HA SER A 17 22.708 -9.298 1.771 1.00 1.00 H new ATOM 0 HB2 SER A 17 20.529 -8.271 1.797 1.00 1.00 H new ATOM 0 HB3 SER A 17 21.604 -7.093 2.524 1.00 1.00 H new ATOM 0 HG SER A 17 21.770 -6.050 0.444 1.00 1.00 H new ATOM 290 N GLY A 18 22.383 -7.980 -1.256 1.00 1.00 N ATOM 291 CA GLY A 18 22.167 -8.328 -2.662 1.00 1.00 C ATOM 292 C GLY A 18 22.927 -7.385 -3.590 1.00 1.00 C ATOM 293 O GLY A 18 24.045 -6.964 -3.286 1.00 1.00 O ATOM 0 H GLY A 18 22.560 -6.990 -1.086 1.00 1.00 H new ATOM 0 HA2 GLY A 18 22.490 -9.354 -2.839 1.00 1.00 H new ATOM 0 HA3 GLY A 18 21.102 -8.286 -2.890 1.00 1.00 H new ATOM 297 N SER A 19 22.314 -7.056 -4.726 1.00 1.00 N ATOM 298 CA SER A 19 22.946 -6.165 -5.698 1.00 1.00 C ATOM 299 C SER A 19 21.900 -5.435 -6.539 1.00 1.00 C ATOM 300 O SER A 19 20.739 -5.840 -6.597 1.00 1.00 O ATOM 301 CB SER A 19 23.865 -6.972 -6.616 1.00 1.00 C ATOM 302 OG SER A 19 23.147 -8.084 -7.137 1.00 1.00 O ATOM 0 H SER A 19 21.388 -7.390 -4.995 1.00 1.00 H new ATOM 0 HA SER A 19 23.527 -5.423 -5.151 1.00 1.00 H new ATOM 0 HB2 SER A 19 24.228 -6.344 -7.430 1.00 1.00 H new ATOM 0 HB3 SER A 19 24.740 -7.315 -6.064 1.00 1.00 H new ATOM 0 HG SER A 19 23.732 -8.603 -7.728 1.00 1.00 H new ATOM 308 N CYS A 20 22.331 -4.355 -7.191 1.00 1.00 N ATOM 309 CA CYS A 20 21.447 -3.556 -8.039 1.00 1.00 C ATOM 310 C CYS A 20 22.234 -3.016 -9.234 1.00 1.00 C ATOM 311 O CYS A 20 23.375 -2.578 -9.090 1.00 1.00 O ATOM 312 CB CYS A 20 20.859 -2.391 -7.229 1.00 1.00 C ATOM 313 SG CYS A 20 22.123 -1.736 -6.108 1.00 1.00 S ATOM 0 H CYS A 20 23.291 -4.013 -7.147 1.00 1.00 H new ATOM 0 HA CYS A 20 20.631 -4.182 -8.400 1.00 1.00 H new ATOM 0 HB2 CYS A 20 20.511 -1.606 -7.901 1.00 1.00 H new ATOM 0 HB3 CYS A 20 19.993 -2.730 -6.660 1.00 1.00 H new ATOM 318 N ASN A 21 21.620 -3.059 -10.415 1.00 1.00 N ATOM 319 CA ASN A 21 22.276 -2.579 -11.635 1.00 1.00 C ATOM 320 C ASN A 21 21.945 -1.113 -11.903 1.00 1.00 C ATOM 321 O ASN A 21 20.832 -0.785 -12.312 1.00 1.00 O ATOM 322 CB ASN A 21 21.823 -3.428 -12.826 1.00 1.00 C ATOM 323 CG ASN A 21 22.345 -4.857 -12.688 1.00 1.00 C ATOM 324 OD1 ASN A 21 23.429 -5.089 -11.996 1.00 1.00 O flip ATOM 325 ND2 ASN A 21 21.749 -5.789 -13.229 1.00 1.00 N flip ATOM 0 H ASN A 21 20.676 -3.418 -10.555 1.00 1.00 H new ATOM 0 HA ASN A 21 23.354 -2.667 -11.499 1.00 1.00 H new ATOM 0 HB2 ASN A 21 20.735 -3.435 -12.883 1.00 1.00 H new ATOM 0 HB3 ASN A 21 22.188 -2.988 -13.754 1.00 1.00 H new ATOM 0 HD21 ASN A 21 20.903 -5.608 -13.769 1.00 1.00 H new ATOM 0 HD22 ASN A 21 22.101 -6.742 -13.137 1.00 1.00 H new ATOM 332 N ILE A 22 22.929 -0.232 -11.685 1.00 1.00 N ATOM 333 CA ILE A 22 22.744 1.206 -11.921 1.00 1.00 C ATOM 334 C ILE A 22 23.826 1.727 -12.868 1.00 1.00 C ATOM 335 O ILE A 22 25.021 1.567 -12.613 1.00 1.00 O ATOM 336 CB ILE A 22 22.808 1.973 -10.591 1.00 1.00 C ATOM 337 CG1 ILE A 22 21.652 1.507 -9.685 1.00 1.00 C ATOM 338 CG2 ILE A 22 22.678 3.480 -10.863 1.00 1.00 C ATOM 339 CD1 ILE A 22 21.822 2.047 -8.250 1.00 1.00 C ATOM 0 H ILE A 22 23.857 -0.487 -11.347 1.00 1.00 H new ATOM 0 HA ILE A 22 21.766 1.362 -12.376 1.00 1.00 H new ATOM 0 HB ILE A 22 23.760 1.779 -10.097 1.00 1.00 H new ATOM 0 HG12 ILE A 22 20.702 1.849 -10.096 1.00 1.00 H new ATOM 0 HG13 ILE A 22 21.617 0.418 -9.666 1.00 1.00 H new ATOM 0 HG21 ILE A 22 22.723 4.025 -9.920 1.00 1.00 H new ATOM 0 HG22 ILE A 22 23.493 3.805 -11.509 1.00 1.00 H new ATOM 0 HG23 ILE A 22 21.725 3.680 -11.353 1.00 1.00 H new ATOM 0 HD11 ILE A 22 20.993 1.703 -7.631 1.00 1.00 H new ATOM 0 HD12 ILE A 22 22.761 1.683 -7.833 1.00 1.00 H new ATOM 0 HD13 ILE A 22 21.832 3.137 -8.270 1.00 1.00 H new ATOM 351 N ASN A 23 23.398 2.357 -13.959 1.00 1.00 N ATOM 352 CA ASN A 23 24.329 2.909 -14.942 1.00 1.00 C ATOM 353 C ASN A 23 25.315 1.845 -15.423 1.00 1.00 C ATOM 354 O ASN A 23 26.281 2.155 -16.122 1.00 1.00 O ATOM 355 CB ASN A 23 25.106 4.081 -14.340 1.00 1.00 C ATOM 356 CG ASN A 23 24.139 5.116 -13.771 1.00 1.00 C ATOM 357 OD1 ASN A 23 24.406 5.703 -12.722 1.00 1.00 O ATOM 358 ND2 ASN A 23 23.027 5.376 -14.403 1.00 1.00 N ATOM 0 H ASN A 23 22.414 2.498 -14.185 1.00 1.00 H new ATOM 0 HA ASN A 23 23.744 3.257 -15.793 1.00 1.00 H new ATOM 0 HB2 ASN A 23 25.770 3.721 -13.554 1.00 1.00 H new ATOM 0 HB3 ASN A 23 25.735 4.540 -15.103 1.00 1.00 H new ATOM 0 HD21 ASN A 23 22.377 6.067 -14.028 1.00 1.00 H new ATOM 0 HD22 ASN A 23 22.808 4.888 -15.272 1.00 1.00 H new ATOM 365 N GLY A 24 25.065 0.595 -15.053 1.00 1.00 N ATOM 366 CA GLY A 24 25.938 -0.501 -15.465 1.00 1.00 C ATOM 367 C GLY A 24 27.235 -0.520 -14.659 1.00 1.00 C ATOM 368 O GLY A 24 28.203 -1.175 -15.048 1.00 1.00 O ATOM 0 H GLY A 24 24.273 0.315 -14.474 1.00 1.00 H new ATOM 0 HA2 GLY A 24 25.416 -1.450 -15.338 1.00 1.00 H new ATOM 0 HA3 GLY A 24 26.169 -0.404 -16.526 1.00 1.00 H new ATOM 372 N ARG A 25 27.253 0.191 -13.534 1.00 1.00 N ATOM 373 CA ARG A 25 28.442 0.237 -12.680 1.00 1.00 C ATOM 374 C ARG A 25 28.378 -0.854 -11.618 1.00 1.00 C ATOM 375 O ARG A 25 29.266 -0.966 -10.774 1.00 1.00 O ATOM 376 CB ARG A 25 28.559 1.609 -12.008 1.00 1.00 C ATOM 377 CG ARG A 25 28.925 2.658 -13.057 1.00 1.00 C ATOM 378 CD ARG A 25 28.920 4.043 -12.411 1.00 1.00 C ATOM 379 NE ARG A 25 29.928 4.114 -11.360 1.00 1.00 N ATOM 380 CZ ARG A 25 30.013 5.170 -10.559 1.00 1.00 C ATOM 381 NH1 ARG A 25 29.188 6.172 -10.708 1.00 1.00 N ATOM 382 NH2 ARG A 25 30.922 5.208 -9.623 1.00 1.00 N ATOM 0 H ARG A 25 26.465 0.740 -13.192 1.00 1.00 H new ATOM 0 HA ARG A 25 29.320 0.070 -13.304 1.00 1.00 H new ATOM 0 HB2 ARG A 25 27.617 1.872 -11.528 1.00 1.00 H new ATOM 0 HB3 ARG A 25 29.318 1.580 -11.226 1.00 1.00 H new ATOM 0 HG2 ARG A 25 29.908 2.443 -13.475 1.00 1.00 H new ATOM 0 HG3 ARG A 25 28.214 2.627 -13.882 1.00 1.00 H new ATOM 0 HD2 ARG A 25 29.117 4.805 -13.166 1.00 1.00 H new ATOM 0 HD3 ARG A 25 27.935 4.254 -11.995 1.00 1.00 H new ATOM 0 HE ARG A 25 30.580 3.339 -11.238 1.00 1.00 H new ATOM 0 HH11 ARG A 25 28.478 6.144 -11.440 1.00 1.00 H new ATOM 0 HH12 ARG A 25 29.254 6.983 -10.092 1.00 1.00 H new ATOM 0 HH21 ARG A 25 31.567 4.427 -9.507 1.00 1.00 H new ATOM 0 HH22 ARG A 25 30.987 6.019 -9.008 1.00 1.00 H new ATOM 396 N ILE A 26 27.319 -1.653 -11.667 1.00 1.00 N ATOM 397 CA ILE A 26 27.144 -2.738 -10.703 1.00 1.00 C ATOM 398 C ILE A 26 27.198 -2.189 -9.284 1.00 1.00 C ATOM 399 O ILE A 26 28.272 -2.064 -8.696 1.00 1.00 O ATOM 400 CB ILE A 26 28.245 -3.792 -10.888 1.00 1.00 C ATOM 401 CG1 ILE A 26 28.162 -4.412 -12.301 1.00 1.00 C ATOM 402 CG2 ILE A 26 28.100 -4.885 -9.825 1.00 1.00 C ATOM 403 CD1 ILE A 26 26.797 -5.101 -12.533 1.00 1.00 C ATOM 0 H ILE A 26 26.572 -1.573 -12.357 1.00 1.00 H new ATOM 0 HA ILE A 26 26.172 -3.202 -10.872 1.00 1.00 H new ATOM 0 HB ILE A 26 29.217 -3.311 -10.776 1.00 1.00 H new ATOM 0 HG12 ILE A 26 28.312 -3.635 -13.051 1.00 1.00 H new ATOM 0 HG13 ILE A 26 28.965 -5.138 -12.430 1.00 1.00 H new ATOM 0 HG21 ILE A 26 28.884 -5.631 -9.961 1.00 1.00 H new ATOM 0 HG22 ILE A 26 28.188 -4.442 -8.833 1.00 1.00 H new ATOM 0 HG23 ILE A 26 27.125 -5.362 -9.924 1.00 1.00 H new ATOM 0 HD11 ILE A 26 26.770 -5.527 -13.536 1.00 1.00 H new ATOM 0 HD12 ILE A 26 26.660 -5.894 -11.798 1.00 1.00 H new ATOM 0 HD13 ILE A 26 25.997 -4.368 -12.429 1.00 1.00 H new ATOM 415 N PHE A 27 26.025 -1.855 -8.739 1.00 1.00 N ATOM 416 CA PHE A 27 25.932 -1.308 -7.383 1.00 1.00 C ATOM 417 C PHE A 27 25.494 -2.386 -6.400 1.00 1.00 C ATOM 418 O PHE A 27 24.445 -3.003 -6.561 1.00 1.00 O ATOM 419 CB PHE A 27 24.938 -0.122 -7.361 1.00 1.00 C ATOM 420 CG PHE A 27 25.669 1.191 -7.593 1.00 1.00 C ATOM 421 CD1 PHE A 27 26.730 1.255 -8.498 1.00 1.00 C ATOM 422 CD2 PHE A 27 25.276 2.338 -6.884 1.00 1.00 C ATOM 423 CE1 PHE A 27 27.408 2.462 -8.699 1.00 1.00 C ATOM 424 CE2 PHE A 27 25.955 3.547 -7.089 1.00 1.00 C ATOM 425 CZ PHE A 27 27.021 3.608 -7.995 1.00 1.00 C ATOM 0 H PHE A 27 25.128 -1.954 -9.215 1.00 1.00 H new ATOM 0 HA PHE A 27 26.916 -0.950 -7.081 1.00 1.00 H new ATOM 0 HB2 PHE A 27 24.178 -0.263 -8.130 1.00 1.00 H new ATOM 0 HB3 PHE A 27 24.420 -0.092 -6.402 1.00 1.00 H new ATOM 0 HD1 PHE A 27 27.028 0.372 -9.044 1.00 1.00 H new ATOM 0 HD2 PHE A 27 24.455 2.289 -6.184 1.00 1.00 H new ATOM 0 HE1 PHE A 27 28.230 2.510 -9.398 1.00 1.00 H new ATOM 0 HE2 PHE A 27 25.656 4.432 -6.548 1.00 1.00 H new ATOM 0 HZ PHE A 27 27.545 4.540 -8.151 1.00 1.00 H new ATOM 435 N SER A 28 26.309 -2.599 -5.376 1.00 1.00 N ATOM 436 CA SER A 28 25.998 -3.594 -4.361 1.00 1.00 C ATOM 437 C SER A 28 24.901 -3.078 -3.435 1.00 1.00 C ATOM 438 O SER A 28 24.875 -1.889 -3.097 1.00 1.00 O ATOM 439 CB SER A 28 27.255 -3.902 -3.544 1.00 1.00 C ATOM 440 OG SER A 28 28.273 -4.383 -4.412 1.00 1.00 O ATOM 0 H SER A 28 27.185 -2.099 -5.227 1.00 1.00 H new ATOM 0 HA SER A 28 25.648 -4.502 -4.852 1.00 1.00 H new ATOM 0 HB2 SER A 28 27.596 -3.005 -3.027 1.00 1.00 H new ATOM 0 HB3 SER A 28 27.032 -4.646 -2.779 1.00 1.00 H new ATOM 0 HG SER A 28 29.080 -4.580 -3.892 1.00 1.00 H new ATOM 446 N LEU A 29 24.002 -3.971 -3.013 1.00 1.00 N ATOM 447 CA LEU A 29 22.922 -3.590 -2.103 1.00 1.00 C ATOM 448 C LEU A 29 23.378 -3.836 -0.673 1.00 1.00 C ATOM 449 O LEU A 29 23.233 -4.938 -0.143 1.00 1.00 O ATOM 450 CB LEU A 29 21.662 -4.417 -2.396 1.00 1.00 C ATOM 451 CG LEU A 29 20.502 -3.977 -1.489 1.00 1.00 C ATOM 452 CD1 LEU A 29 20.049 -2.549 -1.842 1.00 1.00 C ATOM 453 CD2 LEU A 29 19.333 -4.947 -1.677 1.00 1.00 C ATOM 0 H LEU A 29 24.001 -4.954 -3.285 1.00 1.00 H new ATOM 0 HA LEU A 29 22.683 -2.536 -2.243 1.00 1.00 H new ATOM 0 HB2 LEU A 29 21.378 -4.299 -3.442 1.00 1.00 H new ATOM 0 HB3 LEU A 29 21.871 -5.475 -2.240 1.00 1.00 H new ATOM 0 HG LEU A 29 20.836 -3.986 -0.451 1.00 1.00 H new ATOM 0 HD11 LEU A 29 19.227 -2.256 -1.189 1.00 1.00 H new ATOM 0 HD12 LEU A 29 20.882 -1.859 -1.708 1.00 1.00 H new ATOM 0 HD13 LEU A 29 19.716 -2.519 -2.880 1.00 1.00 H new ATOM 0 HD21 LEU A 29 18.503 -4.645 -1.038 1.00 1.00 H new ATOM 0 HD22 LEU A 29 19.013 -4.933 -2.719 1.00 1.00 H new ATOM 0 HD23 LEU A 29 19.650 -5.955 -1.408 1.00 1.00 H new ATOM 465 N CYS A 30 23.954 -2.808 -0.061 1.00 1.00 N ATOM 466 CA CYS A 30 24.462 -2.922 1.303 1.00 1.00 C ATOM 467 C CYS A 30 23.427 -2.420 2.315 1.00 1.00 C ATOM 468 O CYS A 30 22.772 -1.401 2.098 1.00 1.00 O ATOM 469 CB CYS A 30 25.770 -2.112 1.442 1.00 1.00 C ATOM 470 SG CYS A 30 26.578 -1.936 -0.169 1.00 1.00 S ATOM 0 H CYS A 30 24.081 -1.889 -0.485 1.00 1.00 H new ATOM 0 HA CYS A 30 24.662 -3.973 1.511 1.00 1.00 H new ATOM 0 HB2 CYS A 30 25.553 -1.128 1.857 1.00 1.00 H new ATOM 0 HB3 CYS A 30 26.442 -2.611 2.140 1.00 1.00 H new ATOM 475 N CYS A 31 23.302 -3.142 3.427 1.00 1.00 N ATOM 476 CA CYS A 31 22.360 -2.772 4.482 1.00 1.00 C ATOM 477 C CYS A 31 22.878 -3.215 5.844 1.00 1.00 C ATOM 478 O CYS A 31 23.851 -3.964 5.933 1.00 1.00 O ATOM 479 CB CYS A 31 20.993 -3.410 4.216 1.00 1.00 C ATOM 480 SG CYS A 31 19.721 -2.522 5.151 1.00 1.00 S ATOM 0 H CYS A 31 23.841 -3.986 3.621 1.00 1.00 H new ATOM 0 HA CYS A 31 22.256 -1.687 4.483 1.00 1.00 H new ATOM 0 HB2 CYS A 31 20.766 -3.378 3.150 1.00 1.00 H new ATOM 0 HB3 CYS A 31 21.007 -4.460 4.507 1.00 1.00 H new ATOM 485 N ARG A 32 22.223 -2.746 6.907 1.00 1.00 N ATOM 486 CA ARG A 32 22.627 -3.102 8.267 1.00 1.00 C ATOM 487 C ARG A 32 21.411 -3.142 9.189 1.00 1.00 C ATOM 488 O ARG A 32 21.248 -4.134 9.879 1.00 1.00 O ATOM 489 CB ARG A 32 23.640 -2.082 8.796 1.00 1.00 C ATOM 490 CG ARG A 32 24.136 -2.514 10.179 1.00 1.00 C ATOM 491 CD ARG A 32 25.158 -1.498 10.695 1.00 1.00 C ATOM 492 NE ARG A 32 24.526 -0.194 10.868 1.00 1.00 N ATOM 493 CZ ARG A 32 25.234 0.871 11.229 1.00 1.00 C ATOM 494 NH1 ARG A 32 26.517 0.759 11.440 1.00 1.00 N ATOM 495 NH2 ARG A 32 24.647 2.026 11.374 1.00 1.00 N ATOM 496 OXT ARG A 32 20.662 -2.179 9.190 1.00 1.00 O ATOM 0 H ARG A 32 21.417 -2.124 6.853 1.00 1.00 H new ATOM 0 HA ARG A 32 23.087 -4.090 8.245 1.00 1.00 H new ATOM 0 HB2 ARG A 32 24.481 -2.000 8.107 1.00 1.00 H new ATOM 0 HB3 ARG A 32 23.180 -1.096 8.856 1.00 1.00 H new ATOM 0 HG2 ARG A 32 23.297 -2.586 10.872 1.00 1.00 H new ATOM 0 HG3 ARG A 32 24.588 -3.504 10.122 1.00 1.00 H new ATOM 0 HD2 ARG A 32 25.573 -1.838 11.644 1.00 1.00 H new ATOM 0 HD3 ARG A 32 25.989 -1.418 9.994 1.00 1.00 H new ATOM 0 HE ARG A 32 23.523 -0.098 10.709 1.00 1.00 H new ATOM 0 HH11 ARG A 32 26.975 -0.145 11.328 1.00 1.00 H new ATOM 0 HH12 ARG A 32 27.061 1.576 11.717 1.00 1.00 H new ATOM 0 HH21 ARG A 32 23.644 2.112 11.210 1.00 1.00 H new ATOM 0 HH22 ARG A 32 25.191 2.843 11.651 1.00 1.00 H new