USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.124 (180deg=-0.124) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 46:sc= 0.217 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0301 USER MOD Single : A 13 THR OG1 : rot 2:sc= 0.394 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -140:sc= -0.139 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 142:sc= 0.832 (180deg=-1.71) USER MOD Single : A 29 ASN : amide:sc= 0.313 X(o=0.31,f=-0.0013) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.169 6.758 1.569 1.00 0.00 N ATOM 2 CA GLY A 1 3.505 7.884 0.942 1.00 0.00 C ATOM 3 C GLY A 1 3.575 7.852 -0.577 1.00 0.00 C ATOM 4 O GLY A 1 2.810 8.540 -1.248 1.00 0.00 O ATOM 0 H2 GLY A 1 4.086 6.838 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.460 7.899 1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.956 8.809 1.301 1.00 0.00 H new ATOM 8 N LEU A 2 4.494 7.063 -1.125 1.00 0.00 N ATOM 9 CA LEU A 2 4.645 6.973 -2.573 1.00 0.00 C ATOM 10 C LEU A 2 3.850 5.796 -3.131 1.00 0.00 C ATOM 11 O LEU A 2 4.181 4.642 -2.872 1.00 0.00 O ATOM 12 CB LEU A 2 6.120 6.826 -2.962 1.00 0.00 C ATOM 13 CG LEU A 2 7.018 8.026 -2.639 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.312 9.337 -2.953 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.486 7.989 -1.189 1.00 0.00 C ATOM 0 H LEU A 2 5.141 6.481 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 2 4.257 7.897 -3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.524 5.948 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.176 6.632 -4.033 1.00 0.00 H new ATOM 0 HG LEU A 2 7.901 7.961 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.971 10.172 -2.715 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.056 9.368 -4.012 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.402 9.412 -2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.121 8.852 -0.989 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.621 8.014 -0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.052 7.074 -1.012 1.00 0.00 H new ATOM 27 N PRO A 3 2.796 6.061 -3.917 1.00 0.00 N ATOM 28 CA PRO A 3 1.965 5.006 -4.512 1.00 0.00 C ATOM 29 C PRO A 3 2.658 4.299 -5.678 1.00 0.00 C ATOM 30 O PRO A 3 2.038 3.995 -6.696 1.00 0.00 O ATOM 31 CB PRO A 3 0.733 5.770 -4.998 1.00 0.00 C ATOM 32 CG PRO A 3 1.230 7.146 -5.282 1.00 0.00 C ATOM 33 CD PRO A 3 2.332 7.410 -4.291 1.00 0.00 C ATOM 0 HA PRO A 3 1.741 4.211 -3.801 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.308 5.310 -5.890 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.051 5.780 -4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.600 7.222 -6.304 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.429 7.878 -5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.134 8.001 -4.732 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.968 7.963 -3.425 1.00 0.00 H new ATOM 41 N THR A 4 3.946 4.042 -5.520 1.00 0.00 N ATOM 42 CA THR A 4 4.737 3.385 -6.545 1.00 0.00 C ATOM 43 C THR A 4 4.855 1.889 -6.273 1.00 0.00 C ATOM 44 O THR A 4 5.885 1.276 -6.547 1.00 0.00 O ATOM 45 CB THR A 4 6.143 4.008 -6.608 1.00 0.00 C ATOM 46 OG1 THR A 4 6.802 3.849 -5.343 1.00 0.00 O ATOM 47 CG2 THR A 4 6.058 5.486 -6.951 1.00 0.00 C ATOM 0 H THR A 4 4.471 4.283 -4.679 1.00 0.00 H new ATOM 0 HA THR A 4 4.232 3.525 -7.501 1.00 0.00 H new ATOM 0 HB THR A 4 6.712 3.498 -7.385 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.697 4.245 -5.388 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.062 5.909 -6.991 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.574 5.607 -7.920 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.476 6.004 -6.188 1.00 0.00 H new ATOM 55 N CYS A 5 3.803 1.311 -5.720 1.00 0.00 N ATOM 56 CA CYS A 5 3.799 -0.109 -5.400 1.00 0.00 C ATOM 57 C CYS A 5 3.021 -0.900 -6.440 1.00 0.00 C ATOM 58 O CYS A 5 3.396 -2.016 -6.790 1.00 0.00 O ATOM 59 CB CYS A 5 3.193 -0.338 -4.016 1.00 0.00 C ATOM 60 SG CYS A 5 3.991 0.629 -2.696 1.00 0.00 S ATOM 0 H CYS A 5 2.940 1.801 -5.483 1.00 0.00 H new ATOM 0 HA CYS A 5 4.832 -0.458 -5.402 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.133 -0.087 -4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.262 -1.398 -3.770 1.00 0.00 H new ATOM 65 N GLY A 6 1.923 -0.322 -6.912 1.00 0.00 N ATOM 66 CA GLY A 6 1.091 -1.003 -7.885 1.00 0.00 C ATOM 67 C GLY A 6 0.327 -2.127 -7.227 1.00 0.00 C ATOM 68 O GLY A 6 0.135 -3.195 -7.804 1.00 0.00 O ATOM 0 H GLY A 6 1.595 0.604 -6.639 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.395 -0.296 -8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.710 -1.398 -8.690 1.00 0.00 H new ATOM 72 N GLU A 7 -0.095 -1.870 -6.001 1.00 0.00 N ATOM 73 CA GLU A 7 -0.830 -2.835 -5.209 1.00 0.00 C ATOM 74 C GLU A 7 -2.034 -2.162 -4.573 1.00 0.00 C ATOM 75 O GLU A 7 -2.019 -0.954 -4.321 1.00 0.00 O ATOM 76 CB GLU A 7 0.076 -3.408 -4.121 1.00 0.00 C ATOM 77 CG GLU A 7 -0.547 -4.531 -3.311 1.00 0.00 C ATOM 78 CD GLU A 7 0.393 -5.056 -2.248 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.136 -4.248 -1.661 1.00 0.00 O ATOM 80 OE2 GLU A 7 0.373 -6.270 -1.979 1.00 0.00 O ATOM 0 H GLU A 7 0.064 -0.981 -5.527 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.170 -3.645 -5.854 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.991 -3.776 -4.584 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.363 -2.604 -3.443 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.462 -4.173 -2.840 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.830 -5.345 -3.978 1.00 0.00 H new ATOM 87 N THR A 8 -3.060 -2.943 -4.311 1.00 0.00 N ATOM 88 CA THR A 8 -4.270 -2.435 -3.697 1.00 0.00 C ATOM 89 C THR A 8 -4.645 -3.284 -2.490 1.00 0.00 C ATOM 90 O THR A 8 -4.970 -4.465 -2.625 1.00 0.00 O ATOM 91 CB THR A 8 -5.441 -2.423 -4.699 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.519 -3.685 -5.374 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.279 -1.304 -5.718 1.00 0.00 C ATOM 0 H THR A 8 -3.080 -3.942 -4.516 1.00 0.00 H new ATOM 0 HA THR A 8 -4.076 -1.411 -3.377 1.00 0.00 H new ATOM 0 HB THR A 8 -6.362 -2.249 -4.143 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.431 -4.411 -4.722 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.119 -1.320 -6.412 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.252 -0.344 -5.203 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.350 -1.446 -6.270 1.00 0.00 H new ATOM 101 N CYS A 9 -4.603 -2.682 -1.315 1.00 0.00 N ATOM 102 CA CYS A 9 -4.939 -3.384 -0.092 1.00 0.00 C ATOM 103 C CYS A 9 -6.423 -3.277 0.208 1.00 0.00 C ATOM 104 O CYS A 9 -6.814 -2.749 1.243 1.00 0.00 O ATOM 105 CB CYS A 9 -4.126 -2.851 1.088 1.00 0.00 C ATOM 106 SG CYS A 9 -4.192 -1.045 1.320 1.00 0.00 S ATOM 0 H CYS A 9 -4.339 -1.706 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.690 -4.435 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.480 -3.332 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.085 -3.147 0.955 1.00 0.00 H new ATOM 111 N THR A 10 -7.245 -3.796 -0.693 1.00 0.00 N ATOM 112 CA THR A 10 -8.687 -3.775 -0.513 1.00 0.00 C ATOM 113 C THR A 10 -9.074 -4.463 0.794 1.00 0.00 C ATOM 114 O THR A 10 -9.993 -4.031 1.488 1.00 0.00 O ATOM 115 CB THR A 10 -9.388 -4.461 -1.696 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.620 -5.597 -2.117 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.562 -3.494 -2.857 1.00 0.00 C ATOM 0 H THR A 10 -6.935 -4.238 -1.558 1.00 0.00 H new ATOM 0 HA THR A 10 -9.010 -2.735 -0.470 1.00 0.00 H new ATOM 0 HB THR A 10 -10.376 -4.788 -1.373 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.069 -6.034 -2.870 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.060 -4.002 -3.682 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.166 -2.645 -2.536 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.585 -3.141 -3.186 1.00 0.00 H new ATOM 125 N LEU A 11 -8.346 -5.525 1.118 1.00 0.00 N ATOM 126 CA LEU A 11 -8.577 -6.283 2.342 1.00 0.00 C ATOM 127 C LEU A 11 -7.863 -5.630 3.527 1.00 0.00 C ATOM 128 O LEU A 11 -8.186 -5.900 4.681 1.00 0.00 O ATOM 129 CB LEU A 11 -8.095 -7.727 2.173 1.00 0.00 C ATOM 130 CG LEU A 11 -8.792 -8.523 1.067 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.197 -9.917 0.958 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.290 -8.601 1.327 1.00 0.00 C ATOM 0 H LEU A 11 -7.583 -5.884 0.544 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.649 -6.287 2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.024 -7.714 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.233 -8.252 3.118 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.634 -8.006 0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.705 -10.468 0.167 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.135 -9.842 0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.324 -10.442 1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.768 -9.171 0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.468 -9.094 2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.707 -7.594 1.354 1.00 0.00 H new ATOM 144 N GLY A 12 -6.891 -4.772 3.229 1.00 0.00 N ATOM 145 CA GLY A 12 -6.148 -4.098 4.275 1.00 0.00 C ATOM 146 C GLY A 12 -4.802 -4.746 4.528 1.00 0.00 C ATOM 147 O GLY A 12 -4.379 -4.900 5.671 1.00 0.00 O ATOM 0 H GLY A 12 -6.606 -4.532 2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.001 -3.054 3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.732 -4.105 5.196 1.00 0.00 H new ATOM 151 N THR A 13 -4.129 -5.132 3.454 1.00 0.00 N ATOM 152 CA THR A 13 -2.828 -5.773 3.548 1.00 0.00 C ATOM 153 C THR A 13 -2.038 -5.591 2.255 1.00 0.00 C ATOM 154 O THR A 13 -2.565 -5.812 1.165 1.00 0.00 O ATOM 155 CB THR A 13 -2.980 -7.285 3.835 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.581 -7.486 5.119 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.634 -8.000 3.781 1.00 0.00 C ATOM 0 H THR A 13 -4.467 -5.010 2.499 1.00 0.00 H new ATOM 0 HA THR A 13 -2.290 -5.301 4.370 1.00 0.00 H new ATOM 0 HB THR A 13 -3.622 -7.707 3.062 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.791 -6.617 5.521 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.777 -9.061 3.987 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.197 -7.879 2.790 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.965 -7.572 4.527 1.00 0.00 H new ATOM 165 N CYS A 14 -0.774 -5.207 2.387 1.00 0.00 N ATOM 166 CA CYS A 14 0.101 -5.026 1.239 1.00 0.00 C ATOM 167 C CYS A 14 1.308 -5.937 1.408 1.00 0.00 C ATOM 168 O CYS A 14 2.039 -5.825 2.393 1.00 0.00 O ATOM 169 CB CYS A 14 0.553 -3.566 1.127 1.00 0.00 C ATOM 170 SG CYS A 14 -0.812 -2.357 1.209 1.00 0.00 S ATOM 0 H CYS A 14 -0.331 -5.014 3.285 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.437 -5.280 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.261 -3.353 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.086 -3.433 0.186 1.00 0.00 H new ATOM 175 N TYR A 15 1.501 -6.856 0.473 1.00 0.00 N ATOM 176 CA TYR A 15 2.614 -7.791 0.556 1.00 0.00 C ATOM 177 C TYR A 15 3.907 -7.167 0.043 1.00 0.00 C ATOM 178 O TYR A 15 4.997 -7.653 0.349 1.00 0.00 O ATOM 179 CB TYR A 15 2.301 -9.106 -0.180 1.00 0.00 C ATOM 180 CG TYR A 15 2.026 -8.969 -1.664 1.00 0.00 C ATOM 181 CD1 TYR A 15 3.024 -8.578 -2.548 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.764 -9.235 -2.177 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.776 -8.452 -3.898 1.00 0.00 C ATOM 184 CE2 TYR A 15 0.505 -9.112 -3.531 1.00 0.00 C ATOM 185 CZ TYR A 15 1.513 -8.720 -4.387 1.00 0.00 C ATOM 186 OH TYR A 15 1.260 -8.597 -5.733 1.00 0.00 O ATOM 0 H TYR A 15 0.906 -6.974 -0.347 1.00 0.00 H new ATOM 0 HA TYR A 15 2.759 -8.029 1.610 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.141 -9.788 -0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.435 -9.570 0.292 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.014 -8.369 -2.170 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.028 -9.543 -1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.565 -8.146 -4.569 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.482 -9.322 -3.916 1.00 0.00 H new ATOM 0 HH TYR A 15 0.323 -8.823 -5.912 1.00 0.00 H new ATOM 196 N VAL A 16 3.784 -6.108 -0.753 1.00 0.00 N ATOM 197 CA VAL A 16 4.957 -5.448 -1.311 1.00 0.00 C ATOM 198 C VAL A 16 5.808 -4.827 -0.205 1.00 0.00 C ATOM 199 O VAL A 16 5.336 -4.000 0.575 1.00 0.00 O ATOM 200 CB VAL A 16 4.583 -4.369 -2.353 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.836 -3.748 -2.955 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.714 -4.962 -3.449 1.00 0.00 C ATOM 0 H VAL A 16 2.892 -5.693 -1.023 1.00 0.00 H new ATOM 0 HA VAL A 16 5.535 -6.217 -1.822 1.00 0.00 H new ATOM 0 HB VAL A 16 4.017 -3.588 -1.845 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.552 -2.991 -3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.428 -3.286 -2.165 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.426 -4.522 -3.445 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.461 -4.187 -4.172 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.257 -5.763 -3.950 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.799 -5.362 -3.012 1.00 0.00 H new ATOM 212 N PRO A 17 7.077 -5.253 -0.122 1.00 0.00 N ATOM 213 CA PRO A 17 8.025 -4.777 0.892 1.00 0.00 C ATOM 214 C PRO A 17 8.124 -3.253 0.973 1.00 0.00 C ATOM 215 O PRO A 17 8.256 -2.576 -0.049 1.00 0.00 O ATOM 216 CB PRO A 17 9.362 -5.360 0.431 1.00 0.00 C ATOM 217 CG PRO A 17 9.009 -6.556 -0.385 1.00 0.00 C ATOM 218 CD PRO A 17 7.672 -6.268 -1.010 1.00 0.00 C ATOM 0 HA PRO A 17 7.714 -5.086 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.925 -4.635 -0.157 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.986 -5.634 1.282 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.763 -6.740 -1.150 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.962 -7.450 0.237 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.779 -5.894 -2.028 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.054 -7.164 -1.063 1.00 0.00 H new ATOM 226 N ASP A 18 8.080 -2.740 2.210 1.00 0.00 N ATOM 227 CA ASP A 18 8.184 -1.300 2.500 1.00 0.00 C ATOM 228 C ASP A 18 6.925 -0.527 2.079 1.00 0.00 C ATOM 229 O ASP A 18 6.792 0.665 2.354 1.00 0.00 O ATOM 230 CB ASP A 18 9.446 -0.715 1.841 1.00 0.00 C ATOM 231 CG ASP A 18 9.767 0.703 2.282 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.783 0.965 3.498 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.047 1.552 1.402 1.00 0.00 O ATOM 0 H ASP A 18 7.970 -3.315 3.045 1.00 0.00 H new ATOM 0 HA ASP A 18 8.268 -1.186 3.581 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.296 -1.358 2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.319 -0.729 0.759 1.00 0.00 H new ATOM 238 N CYS A 19 5.985 -1.205 1.434 1.00 0.00 N ATOM 239 CA CYS A 19 4.750 -0.560 1.013 1.00 0.00 C ATOM 240 C CYS A 19 3.701 -0.625 2.113 1.00 0.00 C ATOM 241 O CYS A 19 3.426 -1.682 2.679 1.00 0.00 O ATOM 242 CB CYS A 19 4.216 -1.187 -0.275 1.00 0.00 C ATOM 243 SG CYS A 19 5.172 -0.727 -1.756 1.00 0.00 S ATOM 0 H CYS A 19 6.053 -2.194 1.193 1.00 0.00 H new ATOM 0 HA CYS A 19 4.973 0.488 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.221 -2.272 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.178 -0.885 -0.414 1.00 0.00 H new ATOM 248 N SER A 20 3.128 0.526 2.417 1.00 0.00 N ATOM 249 CA SER A 20 2.114 0.642 3.450 1.00 0.00 C ATOM 250 C SER A 20 0.719 0.689 2.837 1.00 0.00 C ATOM 251 O SER A 20 0.536 1.191 1.730 1.00 0.00 O ATOM 252 CB SER A 20 2.370 1.905 4.267 1.00 0.00 C ATOM 253 OG SER A 20 3.693 1.920 4.773 1.00 0.00 O ATOM 0 H SER A 20 3.353 1.407 1.955 1.00 0.00 H new ATOM 0 HA SER A 20 2.169 -0.232 4.099 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.204 2.785 3.645 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.660 1.959 5.092 1.00 0.00 H new ATOM 0 HG SER A 20 3.836 2.739 5.292 1.00 0.00 H new ATOM 259 N CYS A 21 -0.263 0.171 3.556 1.00 0.00 N ATOM 260 CA CYS A 21 -1.630 0.175 3.066 1.00 0.00 C ATOM 261 C CYS A 21 -2.237 1.564 3.170 1.00 0.00 C ATOM 262 O CYS A 21 -2.415 2.096 4.265 1.00 0.00 O ATOM 263 CB CYS A 21 -2.491 -0.825 3.840 1.00 0.00 C ATOM 264 SG CYS A 21 -4.247 -0.837 3.340 1.00 0.00 S ATOM 0 H CYS A 21 -0.140 -0.255 4.475 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.606 -0.121 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.079 -1.825 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.428 -0.596 4.904 1.00 0.00 H new ATOM 269 N SER A 22 -2.571 2.135 2.029 1.00 0.00 N ATOM 270 CA SER A 22 -3.183 3.445 1.973 1.00 0.00 C ATOM 271 C SER A 22 -4.526 3.291 1.278 1.00 0.00 C ATOM 272 O SER A 22 -4.824 3.991 0.308 1.00 0.00 O ATOM 273 CB SER A 22 -2.263 4.400 1.222 1.00 0.00 C ATOM 274 OG SER A 22 -0.997 4.474 1.860 1.00 0.00 O ATOM 0 H SER A 22 -2.425 1.703 1.117 1.00 0.00 H new ATOM 0 HA SER A 22 -3.339 3.860 2.969 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.139 4.062 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.714 5.391 1.180 1.00 0.00 H new ATOM 0 HG SER A 22 -0.679 5.401 1.849 1.00 0.00 H new ATOM 280 N TRP A 23 -5.271 2.297 1.780 1.00 0.00 N ATOM 281 CA TRP A 23 -6.581 1.874 1.273 1.00 0.00 C ATOM 282 C TRP A 23 -7.292 2.916 0.409 1.00 0.00 C ATOM 283 O TRP A 23 -7.429 4.081 0.788 1.00 0.00 O ATOM 284 CB TRP A 23 -7.496 1.480 2.440 1.00 0.00 C ATOM 285 CG TRP A 23 -8.716 0.732 1.991 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.869 -0.622 1.928 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.933 1.298 1.496 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.114 -0.934 1.439 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.786 0.230 1.163 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.385 2.607 1.307 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -12.062 0.435 0.646 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.647 2.808 0.793 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.472 1.731 0.468 1.00 0.00 C ATOM 0 H TRP A 23 -4.965 1.745 2.581 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.380 1.021 0.625 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.936 0.864 3.144 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.802 2.378 2.976 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.120 -1.344 2.220 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.479 -1.877 1.303 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.755 3.447 1.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.705 -0.396 0.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.004 3.816 0.639 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.456 1.923 0.067 1.00 0.00 H new ATOM 304 N PRO A 24 -7.760 2.489 -0.777 1.00 0.00 N ATOM 305 CA PRO A 24 -7.614 1.104 -1.248 1.00 0.00 C ATOM 306 C PRO A 24 -6.253 0.778 -1.880 1.00 0.00 C ATOM 307 O PRO A 24 -5.945 -0.387 -2.110 1.00 0.00 O ATOM 308 CB PRO A 24 -8.707 1.003 -2.302 1.00 0.00 C ATOM 309 CG PRO A 24 -8.789 2.374 -2.881 1.00 0.00 C ATOM 310 CD PRO A 24 -8.488 3.325 -1.750 1.00 0.00 C ATOM 0 HA PRO A 24 -7.687 0.401 -0.418 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.458 0.264 -3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.657 0.700 -1.862 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.074 2.497 -3.694 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.779 2.563 -3.296 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.884 4.168 -2.085 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.401 3.738 -1.320 1.00 0.00 H new ATOM 318 N ILE A 25 -5.460 1.792 -2.198 1.00 0.00 N ATOM 319 CA ILE A 25 -4.164 1.573 -2.842 1.00 0.00 C ATOM 320 C ILE A 25 -3.016 1.515 -1.830 1.00 0.00 C ATOM 321 O ILE A 25 -3.056 2.153 -0.792 1.00 0.00 O ATOM 322 CB ILE A 25 -3.870 2.678 -3.878 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.049 2.827 -4.844 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.591 2.378 -4.651 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.815 3.860 -5.923 1.00 0.00 C ATOM 0 H ILE A 25 -5.686 2.771 -2.023 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.228 0.607 -3.343 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.730 3.616 -3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.250 1.863 -5.312 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.940 3.099 -4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.408 3.173 -5.374 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.752 2.318 -3.957 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.697 1.428 -5.175 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.690 3.913 -6.571 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.644 4.834 -5.464 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.943 3.579 -6.513 1.00 0.00 H new ATOM 337 N CYS A 26 -1.979 0.763 -2.144 1.00 0.00 N ATOM 338 CA CYS A 26 -0.832 0.674 -1.255 1.00 0.00 C ATOM 339 C CYS A 26 0.220 1.708 -1.642 1.00 0.00 C ATOM 340 O CYS A 26 0.630 1.786 -2.804 1.00 0.00 O ATOM 341 CB CYS A 26 -0.215 -0.724 -1.277 1.00 0.00 C ATOM 342 SG CYS A 26 -1.340 -2.047 -0.728 1.00 0.00 S ATOM 0 H CYS A 26 -1.905 0.210 -2.998 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.183 0.876 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.120 -0.945 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.670 -0.728 -0.641 1.00 0.00 H new ATOM 347 N MET A 27 0.663 2.489 -0.668 1.00 0.00 N ATOM 348 CA MET A 27 1.679 3.502 -0.897 1.00 0.00 C ATOM 349 C MET A 27 2.901 3.192 -0.053 1.00 0.00 C ATOM 350 O MET A 27 2.795 2.875 1.128 1.00 0.00 O ATOM 351 CB MET A 27 1.167 4.903 -0.560 1.00 0.00 C ATOM 352 CG MET A 27 -0.107 5.288 -1.293 1.00 0.00 C ATOM 353 SD MET A 27 -0.610 6.988 -0.969 1.00 0.00 S ATOM 354 CE MET A 27 -2.141 7.068 -1.895 1.00 0.00 C ATOM 0 H MET A 27 0.331 2.439 0.295 1.00 0.00 H new ATOM 0 HA MET A 27 1.938 3.485 -1.956 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.989 4.965 0.514 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.944 5.630 -0.797 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.041 5.155 -2.365 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.910 4.613 -0.996 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.576 8.062 -1.793 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.941 6.865 -2.947 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.839 6.325 -1.509 1.00 0.00 H new ATOM 364 N LYS A 28 4.054 3.297 -0.660 1.00 0.00 N ATOM 365 CA LYS A 28 5.307 3.037 0.012 1.00 0.00 C ATOM 366 C LYS A 28 5.811 4.313 0.648 1.00 0.00 C ATOM 367 O LYS A 28 6.372 5.172 -0.032 1.00 0.00 O ATOM 368 CB LYS A 28 6.316 2.497 -0.987 1.00 0.00 C ATOM 369 CG LYS A 28 7.610 2.054 -0.365 1.00 0.00 C ATOM 370 CD LYS A 28 8.222 0.944 -1.182 1.00 0.00 C ATOM 371 CE LYS A 28 9.414 1.428 -1.981 1.00 0.00 C ATOM 372 NZ LYS A 28 10.493 1.941 -1.096 1.00 0.00 N ATOM 0 H LYS A 28 4.154 3.566 -1.639 1.00 0.00 H new ATOM 0 HA LYS A 28 5.161 2.292 0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.872 1.655 -1.518 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.526 3.267 -1.729 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.301 2.895 -0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.434 1.712 0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.531 0.134 -0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.472 0.534 -1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.800 0.611 -2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.099 2.215 -2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.419 1.668 -1.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.433 2.978 -1.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.383 1.536 -0.144 1.00 0.00 H new ATOM 386 N ASN A 29 5.581 4.436 1.948 1.00 0.00 N ATOM 387 CA ASN A 29 5.982 5.621 2.705 1.00 0.00 C ATOM 388 C ASN A 29 5.396 6.880 2.070 1.00 0.00 C ATOM 389 O ASN A 29 6.033 7.931 2.035 1.00 0.00 O ATOM 390 CB ASN A 29 7.509 5.722 2.796 1.00 0.00 C ATOM 391 CG ASN A 29 8.099 4.650 3.690 1.00 0.00 C ATOM 392 OD1 ASN A 29 7.862 4.634 4.896 1.00 0.00 O ATOM 393 ND2 ASN A 29 8.862 3.743 3.101 1.00 0.00 N ATOM 0 H ASN A 29 5.114 3.723 2.508 1.00 0.00 H new ATOM 0 HA ASN A 29 5.590 5.528 3.718 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.938 5.637 1.797 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.785 6.705 3.179 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.280 2.993 3.651 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.032 3.794 2.097 1.00 0.00 H new TER 400 ASN A 29