USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 201 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0553 X(o=-0.055,f=-0.06) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 17 SER OG : rot 180:sc= 0.054 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -44:sc= 1.02 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -1.092 1.808 -5.870 1.00 72.33 N ATOM 32 CA CYS A 3 -1.056 2.887 -6.849 1.00 43.33 C ATOM 33 C CYS A 3 -2.455 3.184 -7.383 1.00 43.21 C ATOM 34 O CYS A 3 -3.378 2.389 -7.208 1.00 42.34 O ATOM 35 CB CYS A 3 -0.122 2.525 -8.005 1.00 55.12 C ATOM 36 SG CYS A 3 -0.393 0.856 -8.684 1.00 33.24 S ATOM 0 HA CYS A 3 -0.678 3.781 -6.353 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.249 3.256 -8.804 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.910 2.603 -7.663 1.00 55.12 H new ATOM 41 N ALA A 4 -2.602 4.332 -8.035 1.00 13.20 N ATOM 42 CA ALA A 4 -3.886 4.732 -8.597 1.00 44.14 C ATOM 43 C ALA A 4 -4.059 4.191 -10.011 1.00 41.44 C ATOM 44 O ALA A 4 -3.080 3.913 -10.703 1.00 21.54 O ATOM 45 CB ALA A 4 -4.015 6.249 -8.592 1.00 44.33 C ATOM 0 H ALA A 4 -1.848 5.002 -8.187 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.674 4.308 -7.975 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -4.979 6.534 -9.014 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -3.945 6.617 -7.568 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.214 6.684 -9.190 1.00 44.33 H new ATOM 51 N GLU A 5 -5.311 4.041 -10.434 1.00 12.14 N ATOM 52 CA GLU A 5 -5.610 3.531 -11.767 1.00 52.13 C ATOM 53 C GLU A 5 -6.146 4.641 -12.667 1.00 43.43 C ATOM 54 O GLU A 5 -6.294 5.786 -12.240 1.00 3.31 O ATOM 55 CB GLU A 5 -6.627 2.390 -11.683 1.00 55.21 C ATOM 56 CG GLU A 5 -6.004 1.042 -11.367 1.00 31.41 C ATOM 57 CD GLU A 5 -7.026 -0.079 -11.333 1.00 24.33 C ATOM 58 OE1 GLU A 5 -8.157 0.165 -10.865 1.00 15.22 O1- ATOM 59 OE2 GLU A 5 -6.693 -1.198 -11.775 1.00 0.02 O ATOM 0 H GLU A 5 -6.133 4.265 -9.873 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.684 3.152 -12.200 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.365 2.628 -10.917 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.162 2.321 -12.630 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.244 0.813 -12.114 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.498 1.097 -10.403 1.00 31.41 H new ATOM 66 N LYS A 6 -6.436 4.292 -13.916 1.00 53.43 N ATOM 67 CA LYS A 6 -6.956 5.256 -14.879 1.00 22.21 C ATOM 68 C LYS A 6 -8.240 5.899 -14.365 1.00 10.44 C ATOM 69 O LYS A 6 -9.224 5.212 -14.094 1.00 72.14 O ATOM 70 CB LYS A 6 -7.217 4.575 -16.224 1.00 73.14 C ATOM 71 CG LYS A 6 -7.367 5.549 -17.380 1.00 4.13 C ATOM 72 CD LYS A 6 -7.880 4.855 -18.630 1.00 53.41 C ATOM 73 CE LYS A 6 -8.293 5.859 -19.696 1.00 41.42 C ATOM 74 NZ LYS A 6 -8.821 5.187 -20.916 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.320 3.348 -14.285 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.208 6.037 -15.014 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.397 3.891 -16.441 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.122 3.973 -16.147 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.054 6.347 -17.098 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.405 6.016 -17.591 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -7.105 4.199 -19.027 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.731 4.224 -18.374 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.054 6.526 -19.291 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -7.436 6.477 -19.964 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -9.091 5.905 -21.618 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -8.087 4.569 -21.317 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.654 4.617 -20.665 1.00 73.04 H new ATOM 88 N GLY A 7 -8.223 7.222 -14.234 1.00 65.54 N ATOM 89 CA GLY A 7 -9.393 7.935 -13.754 1.00 35.34 C ATOM 90 C GLY A 7 -9.374 8.134 -12.251 1.00 65.24 C ATOM 91 O GLY A 7 -10.073 9.002 -11.726 1.00 13.33 O ATOM 0 H GLY A 7 -7.420 7.813 -14.452 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.450 8.906 -14.245 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.291 7.384 -14.033 1.00 35.34 H new ATOM 95 N ILE A 8 -8.577 7.329 -11.559 1.00 53.05 N ATOM 96 CA ILE A 8 -8.471 7.422 -10.108 1.00 25.51 C ATOM 97 C ILE A 8 -7.623 8.620 -9.694 1.00 21.01 C ATOM 98 O ILE A 8 -6.395 8.575 -9.753 1.00 10.01 O ATOM 99 CB ILE A 8 -7.861 6.142 -9.505 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.638 4.910 -9.976 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.855 6.223 -7.987 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.102 4.938 -9.596 1.00 31.12 C ATOM 0 H ILE A 8 -7.995 6.605 -11.979 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.484 7.548 -9.725 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.830 6.051 -9.848 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.554 4.830 -11.060 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.178 4.017 -9.553 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.421 5.312 -7.576 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.263 7.082 -7.671 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.877 6.334 -7.625 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.590 4.035 -9.962 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.195 4.987 -8.511 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.577 5.812 -10.041 1.00 31.12 H new ATOM 114 N LYS A 9 -8.288 9.689 -9.272 1.00 24.43 N ATOM 115 CA LYS A 9 -7.597 10.900 -8.844 1.00 63.34 C ATOM 116 C LYS A 9 -6.595 10.591 -7.736 1.00 64.35 C ATOM 117 O LYS A 9 -6.914 9.893 -6.774 1.00 64.23 O ATOM 118 CB LYS A 9 -8.606 11.943 -8.358 1.00 13.33 C ATOM 119 CG LYS A 9 -9.249 12.737 -9.481 1.00 43.05 C ATOM 120 CD LYS A 9 -10.650 13.194 -9.111 1.00 53.10 C ATOM 121 CE LYS A 9 -11.138 14.300 -10.034 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.429 14.879 -9.570 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.305 9.742 -9.217 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.054 11.301 -9.700 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.387 11.442 -7.786 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.105 12.632 -7.678 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.632 13.605 -9.713 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.291 12.125 -10.382 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.335 12.348 -9.162 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.658 13.549 -8.080 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -10.385 15.087 -10.088 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.259 13.905 -11.043 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -12.728 15.629 -10.225 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -13.154 14.134 -9.543 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -12.308 15.279 -8.618 1.00 32.34 H new ATOM 136 N CYS A 10 -5.383 11.118 -7.877 1.00 32.15 N ATOM 137 CA CYS A 10 -4.334 10.899 -6.888 1.00 13.41 C ATOM 138 C CYS A 10 -3.851 12.225 -6.307 1.00 5.45 C ATOM 139 O CYS A 10 -3.654 13.200 -7.034 1.00 62.30 O ATOM 140 CB CYS A 10 -3.160 10.147 -7.518 1.00 31.41 C ATOM 141 SG CYS A 10 -2.592 10.844 -9.102 1.00 21.53 S ATOM 0 H CYS A 10 -5.103 11.700 -8.667 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.750 10.298 -6.079 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.326 10.143 -6.816 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.450 9.108 -7.674 1.00 31.41 H new ATOM 146 N HIS A 11 -3.660 12.254 -4.992 1.00 42.42 N ATOM 147 CA HIS A 11 -3.198 13.459 -4.312 1.00 71.02 C ATOM 148 C HIS A 11 -1.680 13.445 -4.154 1.00 41.55 C ATOM 149 O HIS A 11 -1.002 14.412 -4.501 1.00 55.20 O ATOM 150 CB HIS A 11 -3.865 13.584 -2.942 1.00 11.35 C ATOM 151 CG HIS A 11 -5.217 14.228 -2.991 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.722 14.996 -1.963 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.170 14.214 -3.952 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.927 15.427 -2.289 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.222 14.966 -3.492 1.00 31.32 N ATOM 0 H HIS A 11 -3.818 11.457 -4.376 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.474 14.320 -4.921 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.960 12.592 -2.501 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.219 14.165 -2.284 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -6.113 13.706 -4.903 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.563 16.050 -1.677 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.091 15.141 -3.997 1.00 31.32 H new ATOM 163 N ASN A 12 -1.156 12.345 -3.626 1.00 53.42 N ATOM 164 CA ASN A 12 0.282 12.207 -3.419 1.00 34.40 C ATOM 165 C ASN A 12 0.774 10.849 -3.912 1.00 30.21 C ATOM 166 O ASN A 12 1.945 10.505 -3.747 1.00 3.20 O ATOM 167 CB ASN A 12 0.625 12.380 -1.939 1.00 60.31 C ATOM 168 CG ASN A 12 2.083 12.733 -1.720 1.00 4.41 C ATOM 169 OD1 ASN A 12 2.887 11.884 -1.334 1.00 15.32 O ATOM 170 ND2 ASN A 12 2.431 13.991 -1.968 1.00 31.33 N ATOM 0 H ASN A 12 -1.704 11.536 -3.333 1.00 53.42 H new ATOM 0 HA ASN A 12 0.783 12.986 -3.994 1.00 34.40 H new ATOM 0 HB2 ASN A 12 -0.003 13.162 -1.512 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.393 11.458 -1.405 1.00 60.31 H new ATOM 0 HD21 ASN A 12 3.399 14.287 -1.840 1.00 31.33 H new ATOM 0 HD22 ASN A 12 1.731 14.661 -2.286 1.00 31.33 H new ATOM 177 N ILE A 13 -0.127 10.084 -4.517 1.00 62.34 N ATOM 178 CA ILE A 13 0.216 8.764 -5.036 1.00 4.52 C ATOM 179 C ILE A 13 0.383 8.796 -6.551 1.00 72.33 C ATOM 180 O ILE A 13 -0.157 9.671 -7.228 1.00 32.32 O ATOM 181 CB ILE A 13 -0.854 7.720 -4.669 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.331 6.307 -4.935 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.133 7.974 -5.453 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.136 5.226 -4.247 1.00 23.52 C ATOM 0 H ILE A 13 -1.100 10.354 -4.661 1.00 62.34 H new ATOM 0 HA ILE A 13 1.162 8.479 -4.575 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.079 7.810 -3.606 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.334 6.123 -6.009 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.706 6.243 -4.604 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.880 7.228 -5.182 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.512 8.969 -5.218 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.924 7.908 -6.521 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.709 4.251 -4.480 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -1.112 5.385 -3.169 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.168 5.263 -4.596 1.00 23.52 H new ATOM 196 N HIS A 14 1.131 7.832 -7.078 1.00 34.25 N ATOM 197 CA HIS A 14 1.367 7.747 -8.515 1.00 73.30 C ATOM 198 C HIS A 14 0.525 6.638 -9.138 1.00 40.11 C ATOM 199 O HIS A 14 0.141 5.681 -8.465 1.00 51.13 O ATOM 200 CB HIS A 14 2.849 7.497 -8.796 1.00 72.22 C ATOM 201 CG HIS A 14 3.690 8.734 -8.722 1.00 52.12 C ATOM 202 ND1 HIS A 14 4.734 8.881 -7.834 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.635 9.885 -9.431 1.00 3.32 C ATOM 204 CE1 HIS A 14 5.287 10.070 -7.999 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.639 10.699 -8.964 1.00 71.45 N ATOM 0 H HIS A 14 1.584 7.099 -6.532 1.00 34.25 H new ATOM 0 HA HIS A 14 1.075 8.697 -8.963 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.228 6.767 -8.081 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.953 7.056 -9.787 1.00 72.22 H new ATOM 0 HD2 HIS A 14 2.933 10.120 -10.217 1.00 3.32 H new ATOM 0 HE1 HIS A 14 6.125 10.461 -7.441 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.850 11.636 -9.307 1.00 71.45 H new ATOM 213 N CYS A 15 0.240 6.774 -10.430 1.00 34.01 N ATOM 214 CA CYS A 15 -0.558 5.785 -11.145 1.00 30.12 C ATOM 215 C CYS A 15 0.272 4.545 -11.466 1.00 53.45 C ATOM 216 O CYS A 15 1.479 4.634 -11.691 1.00 43.32 O ATOM 217 CB CYS A 15 -1.117 6.387 -12.436 1.00 74.22 C ATOM 218 SG CYS A 15 -1.926 8.003 -12.214 1.00 33.34 S ATOM 0 H CYS A 15 0.550 7.559 -11.002 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.387 5.489 -10.502 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.305 6.495 -13.155 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.835 5.690 -12.868 1.00 74.22 H new ATOM 223 N CYS A 16 -0.384 3.390 -11.485 1.00 71.44 N ATOM 224 CA CYS A 16 0.291 2.132 -11.778 1.00 71.12 C ATOM 225 C CYS A 16 0.981 2.188 -13.138 1.00 21.02 C ATOM 226 O CYS A 16 0.882 3.184 -13.855 1.00 51.14 O ATOM 227 CB CYS A 16 -0.708 0.973 -11.747 1.00 75.41 C ATOM 228 SG CYS A 16 -1.673 0.863 -10.207 1.00 50.24 S ATOM 0 H CYS A 16 -1.383 3.299 -11.301 1.00 71.44 H new ATOM 0 HA CYS A 16 1.050 1.969 -11.012 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.395 1.077 -12.587 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.167 0.038 -11.892 1.00 75.41 H new ATOM 233 N SER A 17 1.680 1.112 -13.486 1.00 65.23 N ATOM 234 CA SER A 17 2.389 1.040 -14.758 1.00 11.12 C ATOM 235 C SER A 17 1.435 1.269 -15.926 1.00 42.44 C ATOM 236 O SER A 17 0.305 0.784 -15.922 1.00 2.52 O ATOM 237 CB SER A 17 3.078 -0.319 -14.906 1.00 40.10 C ATOM 238 OG SER A 17 3.455 -0.839 -13.643 1.00 74.44 O ATOM 0 H SER A 17 1.770 0.279 -12.905 1.00 65.23 H new ATOM 0 HA SER A 17 3.144 1.826 -14.769 1.00 11.12 H new ATOM 0 HB2 SER A 17 2.407 -1.018 -15.405 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.960 -0.216 -15.539 1.00 40.10 H new ATOM 0 HG SER A 17 3.891 -1.708 -13.764 1.00 74.44 H new ATOM 244 N GLY A 18 1.900 2.013 -16.925 1.00 33.02 N ATOM 245 CA GLY A 18 1.076 2.294 -18.086 1.00 44.11 C ATOM 246 C GLY A 18 0.405 3.650 -18.006 1.00 74.43 C ATOM 247 O GLY A 18 0.029 4.228 -19.026 1.00 64.43 O ATOM 0 H GLY A 18 2.832 2.426 -16.951 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.692 2.249 -18.984 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.314 1.520 -18.183 1.00 44.11 H new ATOM 251 N LEU A 19 0.253 4.162 -16.789 1.00 24.11 N ATOM 252 CA LEU A 19 -0.381 5.460 -16.579 1.00 60.22 C ATOM 253 C LEU A 19 0.556 6.408 -15.835 1.00 32.32 C ATOM 254 O LEU A 19 1.534 5.979 -15.223 1.00 42.01 O ATOM 255 CB LEU A 19 -1.683 5.293 -15.794 1.00 14.23 C ATOM 256 CG LEU A 19 -2.653 4.235 -16.322 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.478 3.653 -15.184 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.559 4.828 -17.391 1.00 41.13 C ATOM 0 H LEU A 19 0.560 3.699 -15.933 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.605 5.890 -17.555 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.433 5.046 -14.762 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.199 6.253 -15.775 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.073 3.430 -16.772 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.163 2.902 -15.578 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.815 3.191 -14.453 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.049 4.448 -14.705 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.242 4.061 -17.755 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.132 5.652 -16.966 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.953 5.196 -18.219 1.00 41.13 H new ATOM 270 N THR A 20 0.248 7.700 -15.891 1.00 60.22 N ATOM 271 CA THR A 20 1.061 8.708 -15.223 1.00 72.20 C ATOM 272 C THR A 20 0.188 9.720 -14.489 1.00 12.50 C ATOM 273 O THR A 20 -0.817 10.191 -15.023 1.00 35.11 O ATOM 274 CB THR A 20 1.962 9.456 -16.224 1.00 60.35 C ATOM 275 OG1 THR A 20 2.740 8.519 -16.977 1.00 31.33 O ATOM 276 CG2 THR A 20 2.886 10.424 -15.500 1.00 54.11 C ATOM 0 H THR A 20 -0.559 8.073 -16.392 1.00 60.22 H new ATOM 0 HA THR A 20 1.688 8.182 -14.503 1.00 72.20 H new ATOM 0 HB THR A 20 1.324 10.024 -16.901 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.309 9.002 -17.612 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.513 10.941 -16.227 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.291 11.153 -14.950 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.517 9.872 -14.804 1.00 54.11 H new ATOM 284 N CYS A 21 0.578 10.051 -13.263 1.00 62.33 N ATOM 285 CA CYS A 21 -0.170 11.008 -12.454 1.00 53.03 C ATOM 286 C CYS A 21 -0.040 12.418 -13.023 1.00 53.45 C ATOM 287 O CYS A 21 0.836 13.183 -12.621 1.00 43.23 O ATOM 288 CB CYS A 21 0.327 10.981 -11.008 1.00 22.12 C ATOM 289 SG CYS A 21 -0.900 11.555 -9.790 1.00 24.43 S ATOM 0 H CYS A 21 1.408 9.671 -12.807 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.222 10.722 -12.475 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.625 9.963 -10.756 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.219 11.602 -10.930 1.00 22.12 H new ATOM 294 N LYS A 22 -0.919 12.755 -13.959 1.00 73.52 N ATOM 295 CA LYS A 22 -0.907 14.073 -14.583 1.00 72.41 C ATOM 296 C LYS A 22 -1.659 15.087 -13.727 1.00 64.04 C ATOM 297 O LYS A 22 -2.643 14.751 -13.068 1.00 15.52 O ATOM 298 CB LYS A 22 -1.530 14.006 -15.978 1.00 23.13 C ATOM 299 CG LYS A 22 -0.643 13.327 -17.008 1.00 50.55 C ATOM 300 CD LYS A 22 -0.951 13.812 -18.415 1.00 32.32 C ATOM 301 CE LYS A 22 0.051 13.270 -19.423 1.00 23.25 C ATOM 302 NZ LYS A 22 -0.425 13.441 -20.825 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.650 12.133 -14.303 1.00 73.52 H new ATOM 0 HA LYS A 22 0.130 14.396 -14.671 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.478 13.471 -15.918 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.755 15.018 -16.315 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.403 13.524 -16.775 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.783 12.247 -16.955 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -1.957 13.500 -18.696 1.00 32.32 H new ATOM 0 HD3 LYS A 22 -0.937 14.902 -18.437 1.00 32.32 H new ATOM 0 HE2 LYS A 22 1.005 13.782 -19.298 1.00 23.25 H new ATOM 0 HE3 LYS A 22 0.229 12.213 -19.226 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 0.285 13.059 -21.482 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 -1.323 12.931 -20.951 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -0.570 14.452 -21.021 1.00 52.21 H new ATOM 316 N CYS A 23 -1.191 16.330 -13.743 1.00 43.22 N ATOM 317 CA CYS A 23 -1.819 17.395 -12.969 1.00 72.34 C ATOM 318 C CYS A 23 -1.899 18.683 -13.782 1.00 50.21 C ATOM 319 O CYS A 23 -0.877 19.273 -14.137 1.00 42.52 O ATOM 320 CB CYS A 23 -1.040 17.642 -11.676 1.00 75.34 C ATOM 321 SG CYS A 23 -1.359 16.414 -10.369 1.00 44.34 S ATOM 0 H CYS A 23 -0.378 16.625 -14.284 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.832 17.080 -12.720 1.00 72.34 H new ATOM 0 HB2 CYS A 23 0.026 17.647 -11.902 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.290 18.633 -11.297 1.00 75.34 H new ATOM 326 N LYS A 24 -3.120 19.117 -14.075 1.00 71.31 N ATOM 327 CA LYS A 24 -3.337 20.337 -14.845 1.00 64.23 C ATOM 328 C LYS A 24 -4.118 21.362 -14.030 1.00 23.40 C ATOM 329 O LYS A 24 -5.346 21.316 -13.969 1.00 51.42 O ATOM 330 CB LYS A 24 -4.087 20.020 -16.141 1.00 64.25 C ATOM 331 CG LYS A 24 -3.375 19.010 -17.024 1.00 44.21 C ATOM 332 CD LYS A 24 -2.348 19.680 -17.922 1.00 42.33 C ATOM 333 CE LYS A 24 -1.809 18.717 -18.967 1.00 52.03 C ATOM 334 NZ LYS A 24 -1.125 19.430 -20.080 1.00 44.35 N1+ ATOM 0 H LYS A 24 -3.976 18.641 -13.790 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.363 20.760 -15.091 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -5.078 19.639 -15.894 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.231 20.943 -16.703 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.883 18.264 -16.401 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -4.106 18.482 -17.637 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -2.801 20.539 -18.417 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -1.525 20.059 -17.316 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -1.111 18.025 -18.497 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -2.629 18.120 -19.368 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -0.772 18.737 -20.771 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -1.797 20.072 -20.546 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -0.327 19.979 -19.702 1.00 44.35 H new ATOM 348 N GLY A 25 -3.397 22.290 -13.406 1.00 2.54 N ATOM 349 CA GLY A 25 -4.040 23.315 -12.605 1.00 72.10 C ATOM 350 C GLY A 25 -4.316 22.855 -11.188 1.00 43.54 C ATOM 351 O GLY A 25 -3.389 22.629 -10.410 1.00 22.30 O ATOM 0 H GLY A 25 -2.379 22.350 -13.441 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.407 24.202 -12.579 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.978 23.607 -13.078 1.00 72.10 H new ATOM 355 N SER A 26 -5.595 22.717 -10.850 1.00 40.11 N ATOM 356 CA SER A 26 -5.990 22.286 -9.515 1.00 52.30 C ATOM 357 C SER A 26 -6.637 20.905 -9.558 1.00 21.41 C ATOM 358 O SER A 26 -7.420 20.547 -8.679 1.00 71.42 O ATOM 359 CB SER A 26 -6.958 23.296 -8.895 1.00 12.41 C ATOM 360 OG SER A 26 -7.299 22.930 -7.570 1.00 74.25 O ATOM 0 H SER A 26 -6.374 22.898 -11.483 1.00 40.11 H new ATOM 0 HA SER A 26 -5.092 22.228 -8.899 1.00 52.30 H new ATOM 0 HB2 SER A 26 -6.504 24.287 -8.896 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.861 23.358 -9.502 1.00 12.41 H new ATOM 0 HG SER A 26 -7.487 21.969 -7.534 1.00 74.25 H new ATOM 366 N SER A 27 -6.303 20.135 -10.588 1.00 31.30 N ATOM 367 CA SER A 27 -6.853 18.794 -10.750 1.00 43.10 C ATOM 368 C SER A 27 -5.738 17.761 -10.884 1.00 11.43 C ATOM 369 O SER A 27 -4.660 18.057 -11.399 1.00 1.23 O ATOM 370 CB SER A 27 -7.764 18.739 -11.978 1.00 65.12 C ATOM 371 OG SER A 27 -8.722 17.702 -11.856 1.00 30.54 O ATOM 0 H SER A 27 -5.654 20.416 -11.323 1.00 31.30 H new ATOM 0 HA SER A 27 -7.438 18.558 -9.861 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.272 19.695 -12.101 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.163 18.580 -12.874 1.00 65.12 H new ATOM 0 HG SER A 27 -9.293 17.689 -12.652 1.00 30.54 H new ATOM 377 N CYS A 28 -6.006 16.547 -10.414 1.00 21.43 N ATOM 378 CA CYS A 28 -5.027 15.469 -10.480 1.00 54.41 C ATOM 379 C CYS A 28 -5.697 14.146 -10.841 1.00 72.55 C ATOM 380 O CYS A 28 -6.366 13.530 -10.011 1.00 51.42 O ATOM 381 CB CYS A 28 -4.296 15.334 -9.142 1.00 40.22 C ATOM 382 SG CYS A 28 -2.891 16.477 -8.944 1.00 54.31 S ATOM 0 H CYS A 28 -6.893 16.286 -9.983 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.305 15.715 -11.259 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.006 15.505 -8.333 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.935 14.311 -9.039 1.00 40.22 H new ATOM 387 N VAL A 29 -5.514 13.716 -12.085 1.00 54.31 N ATOM 388 CA VAL A 29 -6.099 12.467 -12.557 1.00 63.51 C ATOM 389 C VAL A 29 -5.094 11.664 -13.375 1.00 11.25 C ATOM 390 O VAL A 29 -4.196 12.227 -14.001 1.00 72.41 O ATOM 391 CB VAL A 29 -7.354 12.723 -13.412 1.00 13.00 C ATOM 392 CG1 VAL A 29 -6.981 13.414 -14.714 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.089 11.419 -13.682 1.00 25.33 C ATOM 0 H VAL A 29 -4.965 14.215 -12.785 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.382 11.896 -11.673 1.00 63.51 H new ATOM 0 HB VAL A 29 -8.022 13.382 -12.858 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.880 13.587 -15.305 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.502 14.368 -14.495 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.293 12.783 -15.277 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -8.973 11.618 -14.287 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.430 10.734 -14.216 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.391 10.969 -12.736 1.00 25.33 H new ATOM 403 N CYS A 30 -5.252 10.344 -13.367 1.00 53.41 N ATOM 404 CA CYS A 30 -4.361 9.462 -14.108 1.00 41.30 C ATOM 405 C CYS A 30 -4.673 9.502 -15.602 1.00 25.25 C ATOM 406 O CYS A 30 -5.836 9.552 -16.001 1.00 21.13 O ATOM 407 CB CYS A 30 -4.479 8.029 -13.590 1.00 21.42 C ATOM 408 SG CYS A 30 -3.932 7.814 -11.865 1.00 35.13 S ATOM 0 H CYS A 30 -5.991 9.862 -12.854 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.339 9.812 -13.958 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.517 7.708 -13.673 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.890 7.373 -14.231 1.00 21.42 H new ATOM 413 N ARG A 31 -3.626 9.480 -16.421 1.00 40.45 N ATOM 414 CA ARG A 31 -3.790 9.514 -17.869 1.00 64.32 C ATOM 415 C ARG A 31 -2.768 8.609 -18.552 1.00 34.10 C ATOM 416 O ARG A 31 -1.595 8.588 -18.181 1.00 65.24 O ATOM 417 CB ARG A 31 -3.644 10.946 -18.386 1.00 12.21 C ATOM 418 CG ARG A 31 -4.586 11.934 -17.717 1.00 50.23 C ATOM 419 CD ARG A 31 -6.021 11.738 -18.182 1.00 54.31 C ATOM 420 NE ARG A 31 -6.266 12.364 -19.479 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.480 12.570 -19.977 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.553 12.202 -19.292 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.621 13.145 -21.164 1.00 55.12 N ATOM 0 H ARG A 31 -2.657 9.439 -16.107 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.790 9.149 -18.106 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.616 11.276 -18.233 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.825 10.955 -19.461 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -4.533 11.813 -16.635 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.266 12.952 -17.940 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.239 10.672 -18.247 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -6.702 12.158 -17.442 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.461 12.659 -20.032 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.448 11.759 -18.379 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.484 12.362 -19.678 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -6.797 13.429 -21.694 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -8.553 13.303 -21.547 1.00 55.12 H new