USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 226 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 166:sc= 0.897 (180deg=0.765) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.43 K(o=-2.4,f=-3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -6.95! C(o=-6.9!,f=-15!) USER MOD Single : A 27 MET CE :methyl -146:sc= -0.199 (180deg=-0.957) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.351 2.865 -6.168 1.00 0.00 N ATOM 2 CA GLY A 1 -11.238 1.657 -5.300 1.00 0.00 C ATOM 3 C GLY A 1 -9.803 1.522 -4.780 1.00 0.00 C ATOM 4 O GLY A 1 -9.255 2.438 -4.189 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.327 2.951 -6.518 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.104 3.712 -5.618 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.701 2.775 -6.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.932 1.734 -4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.515 0.766 -5.863 1.00 0.00 H new ATOM 10 N CYS A 2 -9.186 0.387 -4.991 1.00 0.00 N ATOM 11 CA CYS A 2 -7.779 0.190 -4.509 1.00 0.00 C ATOM 12 C CYS A 2 -6.825 1.115 -5.273 1.00 0.00 C ATOM 13 O CYS A 2 -7.130 1.567 -6.364 1.00 0.00 O ATOM 14 CB CYS A 2 -7.453 -1.278 -4.806 1.00 0.00 C ATOM 15 SG CYS A 2 -7.353 -1.528 -6.600 1.00 0.00 S ATOM 0 H CYS A 2 -9.593 -0.413 -5.476 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.672 0.423 -3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.508 -1.553 -4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.220 -1.925 -4.381 1.00 0.00 H new ATOM 20 N LYS A 3 -5.671 1.399 -4.722 1.00 0.00 N ATOM 21 CA LYS A 3 -4.702 2.293 -5.435 1.00 0.00 C ATOM 22 C LYS A 3 -3.353 1.590 -5.603 1.00 0.00 C ATOM 23 O LYS A 3 -3.193 0.432 -5.251 1.00 0.00 O ATOM 24 CB LYS A 3 -4.564 3.541 -4.557 1.00 0.00 C ATOM 25 CG LYS A 3 -5.957 4.115 -4.257 1.00 0.00 C ATOM 26 CD LYS A 3 -5.838 5.308 -3.299 1.00 0.00 C ATOM 27 CE LYS A 3 -6.300 4.901 -1.893 1.00 0.00 C ATOM 28 NZ LYS A 3 -7.786 4.772 -1.979 1.00 0.00 N ATOM 0 H LYS A 3 -5.358 1.054 -3.815 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.048 2.550 -6.436 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.055 3.289 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.953 4.288 -5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.437 4.429 -5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.589 3.345 -3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.806 5.656 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.442 6.139 -3.663 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.842 3.960 -1.587 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.014 5.650 -1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.141 4.274 -1.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.214 5.718 -2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.039 4.233 -2.832 1.00 0.00 H new ATOM 42 N LEU A 4 -2.389 2.283 -6.151 1.00 0.00 N ATOM 43 CA LEU A 4 -1.040 1.680 -6.369 1.00 0.00 C ATOM 44 C LEU A 4 -0.123 1.995 -5.171 1.00 0.00 C ATOM 45 O LEU A 4 -0.530 1.907 -4.031 1.00 0.00 O ATOM 46 CB LEU A 4 -0.524 2.327 -7.676 1.00 0.00 C ATOM 47 CG LEU A 4 -1.273 1.775 -8.896 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.278 0.254 -8.858 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.713 2.285 -8.899 1.00 0.00 C ATOM 0 H LEU A 4 -2.480 3.251 -6.460 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.067 0.593 -6.452 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.651 3.408 -7.625 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.544 2.136 -7.783 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.767 2.113 -9.800 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.812 -0.130 -9.727 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.252 -0.114 -8.870 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.774 -0.086 -7.949 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.238 1.888 -9.768 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.217 1.957 -7.990 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.713 3.374 -8.941 1.00 0.00 H new ATOM 61 N THR A 5 1.113 2.342 -5.420 1.00 0.00 N ATOM 62 CA THR A 5 2.066 2.638 -4.312 1.00 0.00 C ATOM 63 C THR A 5 1.932 4.093 -3.822 1.00 0.00 C ATOM 64 O THR A 5 1.379 4.352 -2.773 1.00 0.00 O ATOM 65 CB THR A 5 3.463 2.394 -4.909 1.00 0.00 C ATOM 66 OG1 THR A 5 3.348 1.875 -6.236 1.00 0.00 O ATOM 67 CG2 THR A 5 4.228 1.397 -4.025 1.00 0.00 C ATOM 0 H THR A 5 1.506 2.434 -6.357 1.00 0.00 H new ATOM 0 HA THR A 5 1.872 2.010 -3.442 1.00 0.00 H new ATOM 0 HB THR A 5 4.006 3.338 -4.948 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.242 1.725 -6.607 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.218 1.223 -4.446 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.328 1.805 -3.019 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.681 0.455 -3.982 1.00 0.00 H new ATOM 75 N PHE A 6 2.432 5.050 -4.563 1.00 0.00 N ATOM 76 CA PHE A 6 2.342 6.479 -4.113 1.00 0.00 C ATOM 77 C PHE A 6 0.914 7.040 -4.220 1.00 0.00 C ATOM 78 O PHE A 6 0.725 8.201 -4.537 1.00 0.00 O ATOM 79 CB PHE A 6 3.300 7.251 -5.025 1.00 0.00 C ATOM 80 CG PHE A 6 4.430 7.814 -4.195 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.154 6.976 -3.336 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.748 9.171 -4.279 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.196 7.497 -2.562 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.793 9.696 -3.505 1.00 0.00 C ATOM 85 CZ PHE A 6 6.519 8.859 -2.645 1.00 0.00 C ATOM 0 H PHE A 6 2.898 4.907 -5.459 1.00 0.00 H new ATOM 0 HA PHE A 6 2.607 6.570 -3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.694 6.593 -5.799 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.769 8.057 -5.532 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.907 5.927 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.189 9.817 -4.940 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.752 6.850 -1.900 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.039 10.746 -3.571 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.324 9.262 -2.049 1.00 0.00 H new ATOM 95 N TRP A 7 -0.090 6.250 -3.924 1.00 0.00 N ATOM 96 CA TRP A 7 -1.481 6.759 -3.971 1.00 0.00 C ATOM 97 C TRP A 7 -1.941 6.971 -2.527 1.00 0.00 C ATOM 98 O TRP A 7 -2.055 6.017 -1.780 1.00 0.00 O ATOM 99 CB TRP A 7 -2.293 5.657 -4.644 1.00 0.00 C ATOM 100 CG TRP A 7 -1.956 5.603 -6.100 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.701 5.511 -6.603 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.854 5.631 -7.243 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.773 5.502 -7.982 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.076 5.565 -8.427 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.254 5.710 -7.369 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.670 5.572 -9.689 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -4.852 5.716 -8.639 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.061 5.647 -9.797 1.00 0.00 C ATOM 0 H TRP A 7 0.003 5.271 -3.652 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.588 7.699 -4.512 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.080 4.696 -4.175 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.359 5.846 -4.514 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.207 5.454 -6.021 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.040 5.454 -8.597 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.871 5.766 -6.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.058 5.520 -10.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.927 5.774 -8.726 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.528 5.652 -10.771 1.00 0.00 H new ATOM 119 N LYS A 8 -2.165 8.207 -2.126 1.00 0.00 N ATOM 120 CA LYS A 8 -2.583 8.510 -0.716 1.00 0.00 C ATOM 121 C LYS A 8 -3.459 7.386 -0.148 1.00 0.00 C ATOM 122 O LYS A 8 -4.619 7.251 -0.492 1.00 0.00 O ATOM 123 CB LYS A 8 -3.372 9.823 -0.796 1.00 0.00 C ATOM 124 CG LYS A 8 -2.531 10.973 -0.228 1.00 0.00 C ATOM 125 CD LYS A 8 -1.490 11.417 -1.265 1.00 0.00 C ATOM 126 CE LYS A 8 -1.017 12.841 -0.941 1.00 0.00 C ATOM 127 NZ LYS A 8 0.009 13.163 -1.975 1.00 0.00 N ATOM 0 H LYS A 8 -2.074 9.027 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.722 8.594 -0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.640 10.034 -1.831 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.304 9.732 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.176 11.811 0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.033 10.654 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.643 10.732 -1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.921 11.385 -2.265 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.846 13.548 -0.977 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.594 12.896 0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.375 14.123 -1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.790 12.479 -1.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.422 13.111 -2.920 1.00 0.00 H new ATOM 141 N CYS A 9 -2.894 6.563 0.692 1.00 0.00 N ATOM 142 CA CYS A 9 -3.674 5.428 1.266 1.00 0.00 C ATOM 143 C CYS A 9 -3.778 5.563 2.791 1.00 0.00 C ATOM 144 O CYS A 9 -2.943 6.182 3.431 1.00 0.00 O ATOM 145 CB CYS A 9 -2.890 4.173 0.857 1.00 0.00 C ATOM 146 SG CYS A 9 -2.616 3.093 2.285 1.00 0.00 S ATOM 0 H CYS A 9 -1.926 6.627 1.006 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.701 5.395 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.438 3.632 0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.932 4.462 0.425 1.00 0.00 H new ATOM 151 N LYS A 10 -4.801 4.987 3.366 1.00 0.00 N ATOM 152 CA LYS A 10 -4.989 5.064 4.841 1.00 0.00 C ATOM 153 C LYS A 10 -4.571 3.743 5.497 1.00 0.00 C ATOM 154 O LYS A 10 -4.027 3.730 6.587 1.00 0.00 O ATOM 155 CB LYS A 10 -6.489 5.313 5.044 1.00 0.00 C ATOM 156 CG LYS A 10 -6.723 5.877 6.447 1.00 0.00 C ATOM 157 CD LYS A 10 -8.228 6.060 6.681 1.00 0.00 C ATOM 158 CE LYS A 10 -8.477 7.361 7.459 1.00 0.00 C ATOM 159 NZ LYS A 10 -9.429 6.997 8.548 1.00 0.00 N ATOM 0 H LYS A 10 -5.521 4.462 2.869 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.383 5.850 5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.858 6.011 4.293 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.044 4.384 4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.307 5.202 7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.208 6.832 6.557 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.753 6.090 5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.625 5.211 7.237 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.548 7.759 7.867 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.897 8.131 6.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.642 7.840 9.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.308 6.629 8.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.001 6.268 9.154 1.00 0.00 H new ATOM 173 N ASN A 11 -4.819 2.626 4.856 1.00 0.00 N ATOM 174 CA ASN A 11 -4.427 1.315 5.476 1.00 0.00 C ATOM 175 C ASN A 11 -3.588 0.489 4.499 1.00 0.00 C ATOM 176 O ASN A 11 -3.736 0.588 3.303 1.00 0.00 O ATOM 177 CB ASN A 11 -5.744 0.605 5.817 1.00 0.00 C ATOM 178 CG ASN A 11 -6.617 0.474 4.565 1.00 0.00 C ATOM 179 OD1 ASN A 11 -7.255 1.420 4.159 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.681 -0.664 3.939 1.00 0.00 N ATOM 0 H ASN A 11 -5.269 2.562 3.943 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.814 1.454 6.366 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.537 -0.383 6.229 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.279 1.165 6.585 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.267 -0.757 3.109 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.145 -1.463 4.278 1.00 0.00 H new ATOM 187 N LYS A 12 -2.692 -0.318 5.009 1.00 0.00 N ATOM 188 CA LYS A 12 -1.815 -1.142 4.119 1.00 0.00 C ATOM 189 C LYS A 12 -2.646 -2.006 3.152 1.00 0.00 C ATOM 190 O LYS A 12 -2.220 -2.280 2.052 1.00 0.00 O ATOM 191 CB LYS A 12 -0.962 -2.008 5.063 1.00 0.00 C ATOM 192 CG LYS A 12 -1.813 -3.109 5.708 1.00 0.00 C ATOM 193 CD LYS A 12 -1.324 -3.380 7.134 1.00 0.00 C ATOM 194 CE LYS A 12 -0.081 -4.277 7.097 1.00 0.00 C ATOM 195 NZ LYS A 12 0.356 -4.389 8.519 1.00 0.00 N ATOM 0 H LYS A 12 -2.529 -0.443 6.008 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.190 -0.515 3.484 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.138 -2.457 4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.520 -1.382 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.860 -2.808 5.725 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.753 -4.021 5.114 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.090 -2.439 7.633 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.113 -3.860 7.713 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.313 -5.256 6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.702 -3.841 6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.204 -4.989 8.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.576 -3.443 8.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.407 -4.813 9.084 1.00 0.00 H new ATOM 209 N LYS A 13 -3.829 -2.412 3.537 1.00 0.00 N ATOM 210 CA LYS A 13 -4.675 -3.234 2.612 1.00 0.00 C ATOM 211 C LYS A 13 -5.445 -2.321 1.631 1.00 0.00 C ATOM 212 O LYS A 13 -6.374 -2.753 0.977 1.00 0.00 O ATOM 213 CB LYS A 13 -5.657 -4.008 3.512 1.00 0.00 C ATOM 214 CG LYS A 13 -4.910 -4.686 4.675 1.00 0.00 C ATOM 215 CD LYS A 13 -5.794 -5.788 5.278 1.00 0.00 C ATOM 216 CE LYS A 13 -5.483 -5.945 6.775 1.00 0.00 C ATOM 217 NZ LYS A 13 -6.810 -6.137 7.441 1.00 0.00 N ATOM 0 H LYS A 13 -4.246 -2.213 4.446 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.068 -3.910 2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.411 -3.327 3.906 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.182 -4.760 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.972 -5.112 4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.657 -3.949 5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.846 -5.539 5.140 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.619 -6.731 4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.828 -6.798 6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.972 -5.064 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.671 -6.251 8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.411 -5.307 7.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.271 -6.987 7.058 1.00 0.00 H new ATOM 231 N GLU A 14 -5.066 -1.066 1.526 1.00 0.00 N ATOM 232 CA GLU A 14 -5.771 -0.133 0.592 1.00 0.00 C ATOM 233 C GLU A 14 -5.106 -0.171 -0.799 1.00 0.00 C ATOM 234 O GLU A 14 -5.721 0.158 -1.804 1.00 0.00 O ATOM 235 CB GLU A 14 -5.620 1.256 1.241 1.00 0.00 C ATOM 236 CG GLU A 14 -6.023 2.349 0.251 1.00 0.00 C ATOM 237 CD GLU A 14 -6.980 3.333 0.916 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.656 3.820 1.981 1.00 0.00 O ATOM 239 OE2 GLU A 14 -8.018 3.595 0.337 1.00 0.00 O ATOM 0 H GLU A 14 -4.296 -0.649 2.050 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.818 -0.398 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.242 1.317 2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.588 1.406 1.560 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.136 2.875 -0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.498 1.902 -0.622 1.00 0.00 H new ATOM 246 N CYS A 15 -3.863 -0.579 -0.875 1.00 0.00 N ATOM 247 CA CYS A 15 -3.181 -0.645 -2.207 1.00 0.00 C ATOM 248 C CYS A 15 -3.579 -1.949 -2.905 1.00 0.00 C ATOM 249 O CYS A 15 -3.589 -2.998 -2.293 1.00 0.00 O ATOM 250 CB CYS A 15 -1.660 -0.612 -1.944 1.00 0.00 C ATOM 251 SG CYS A 15 -1.282 0.003 -0.273 1.00 0.00 S ATOM 0 H CYS A 15 -3.294 -0.867 -0.079 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.467 0.189 -2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.247 -1.614 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.176 0.024 -2.685 1.00 0.00 H new ATOM 256 N CYS A 16 -3.923 -1.895 -4.170 1.00 0.00 N ATOM 257 CA CYS A 16 -4.342 -3.149 -4.883 1.00 0.00 C ATOM 258 C CYS A 16 -3.245 -4.210 -4.788 1.00 0.00 C ATOM 259 O CYS A 16 -3.470 -5.300 -4.298 1.00 0.00 O ATOM 260 CB CYS A 16 -4.585 -2.745 -6.345 1.00 0.00 C ATOM 261 SG CYS A 16 -6.268 -3.217 -6.824 1.00 0.00 S ATOM 0 H CYS A 16 -3.933 -1.047 -4.737 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.239 -3.581 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.448 -1.670 -6.465 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.859 -3.233 -6.995 1.00 0.00 H new ATOM 266 N GLY A 17 -2.061 -3.900 -5.236 1.00 0.00 N ATOM 267 CA GLY A 17 -0.950 -4.887 -5.141 1.00 0.00 C ATOM 268 C GLY A 17 -0.419 -4.859 -3.714 1.00 0.00 C ATOM 269 O GLY A 17 0.301 -3.951 -3.352 1.00 0.00 O ATOM 0 H GLY A 17 -1.815 -3.007 -5.663 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.304 -5.886 -5.397 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.158 -4.639 -5.848 1.00 0.00 H new ATOM 273 N TRP A 18 -0.803 -5.833 -2.907 1.00 0.00 N ATOM 274 CA TRP A 18 -0.364 -5.905 -1.469 1.00 0.00 C ATOM 275 C TRP A 18 0.895 -5.075 -1.219 1.00 0.00 C ATOM 276 O TRP A 18 1.999 -5.474 -1.555 1.00 0.00 O ATOM 277 CB TRP A 18 -0.089 -7.390 -1.195 1.00 0.00 C ATOM 278 CG TRP A 18 -1.117 -7.949 -0.253 1.00 0.00 C ATOM 279 CD1 TRP A 18 -1.858 -7.230 0.629 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.527 -9.338 -0.087 1.00 0.00 C ATOM 281 NE1 TRP A 18 -2.683 -8.093 1.328 1.00 0.00 N ATOM 282 CE2 TRP A 18 -2.522 -9.400 0.916 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.135 -10.536 -0.709 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.107 -10.608 1.291 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.724 -11.753 -0.336 1.00 0.00 C ATOM 286 CH2 TRP A 18 -2.710 -11.789 0.661 1.00 0.00 C ATOM 0 H TRP A 18 -1.416 -6.596 -3.194 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.130 -5.499 -0.808 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.104 -7.948 -2.131 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.907 -7.509 -0.768 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.811 -6.159 0.763 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.331 -7.799 2.059 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.377 -10.519 -1.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.862 -10.630 2.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.416 -12.668 -0.820 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.162 -12.729 0.941 1.00 0.00 H new ATOM 297 N ASN A 19 0.721 -3.920 -0.650 1.00 0.00 N ATOM 298 CA ASN A 19 1.879 -3.021 -0.369 1.00 0.00 C ATOM 299 C ASN A 19 1.727 -2.408 1.034 1.00 0.00 C ATOM 300 O ASN A 19 0.681 -2.497 1.649 1.00 0.00 O ATOM 301 CB ASN A 19 1.797 -1.954 -1.461 1.00 0.00 C ATOM 302 CG ASN A 19 2.942 -0.958 -1.308 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.862 -0.065 -0.503 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.014 -1.079 -2.035 1.00 0.00 N ATOM 0 H ASN A 19 -0.185 -3.552 -0.362 1.00 0.00 H new ATOM 0 HA ASN A 19 2.841 -3.533 -0.379 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.842 -2.424 -2.443 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.841 -1.433 -1.400 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.784 -0.419 -1.923 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.085 -1.834 -2.717 1.00 0.00 H new ATOM 311 N ALA A 20 2.765 -1.812 1.558 1.00 0.00 N ATOM 312 CA ALA A 20 2.676 -1.223 2.927 1.00 0.00 C ATOM 313 C ALA A 20 2.450 0.285 2.882 1.00 0.00 C ATOM 314 O ALA A 20 3.192 1.018 2.249 1.00 0.00 O ATOM 315 CB ALA A 20 4.031 -1.512 3.565 1.00 0.00 C ATOM 0 H ALA A 20 3.670 -1.707 1.098 1.00 0.00 H new ATOM 0 HA ALA A 20 1.838 -1.647 3.480 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.049 -1.110 4.578 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.195 -2.589 3.599 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.818 -1.044 2.975 1.00 0.00 H new ATOM 321 N CYS A 21 1.468 0.762 3.601 1.00 0.00 N ATOM 322 CA CYS A 21 1.225 2.232 3.658 1.00 0.00 C ATOM 323 C CYS A 21 2.138 2.799 4.746 1.00 0.00 C ATOM 324 O CYS A 21 1.946 2.533 5.919 1.00 0.00 O ATOM 325 CB CYS A 21 -0.251 2.404 4.033 1.00 0.00 C ATOM 326 SG CYS A 21 -0.938 3.818 3.141 1.00 0.00 S ATOM 0 H CYS A 21 0.823 0.195 4.152 1.00 0.00 H new ATOM 0 HA CYS A 21 1.433 2.746 2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.808 1.500 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.349 2.556 5.108 1.00 0.00 H new ATOM 331 N ALA A 22 3.158 3.523 4.373 1.00 0.00 N ATOM 332 CA ALA A 22 4.105 4.051 5.402 1.00 0.00 C ATOM 333 C ALA A 22 4.276 5.566 5.298 1.00 0.00 C ATOM 334 O ALA A 22 3.806 6.304 6.138 1.00 0.00 O ATOM 335 CB ALA A 22 5.425 3.344 5.102 1.00 0.00 C ATOM 0 H ALA A 22 3.377 3.772 3.408 1.00 0.00 H new ATOM 0 HA ALA A 22 3.742 3.865 6.413 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.183 3.673 5.813 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.288 2.266 5.189 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.747 3.588 4.090 1.00 0.00 H new ATOM 341 N LEU A 23 4.967 6.034 4.294 1.00 0.00 N ATOM 342 CA LEU A 23 5.196 7.510 4.152 1.00 0.00 C ATOM 343 C LEU A 23 3.913 8.204 3.663 1.00 0.00 C ATOM 344 O LEU A 23 3.920 8.908 2.674 1.00 0.00 O ATOM 345 CB LEU A 23 6.319 7.630 3.107 1.00 0.00 C ATOM 346 CG LEU A 23 7.705 7.257 3.695 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.574 6.408 4.968 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.491 6.450 2.656 1.00 0.00 C ATOM 0 H LEU A 23 5.386 5.460 3.562 1.00 0.00 H new ATOM 0 HA LEU A 23 5.464 7.985 5.095 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.098 6.979 2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.350 8.650 2.725 1.00 0.00 H new ATOM 0 HG LEU A 23 8.220 8.184 3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.567 6.168 5.349 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.021 6.967 5.723 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.041 5.486 4.737 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.467 6.185 3.063 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.942 5.542 2.409 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.625 7.049 1.755 1.00 0.00 H new ATOM 360 N GLY A 24 2.808 8.004 4.342 1.00 0.00 N ATOM 361 CA GLY A 24 1.526 8.644 3.908 1.00 0.00 C ATOM 362 C GLY A 24 1.004 7.978 2.623 1.00 0.00 C ATOM 363 O GLY A 24 0.014 8.400 2.059 1.00 0.00 O ATOM 0 H GLY A 24 2.739 7.425 5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.782 8.556 4.699 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.683 9.709 3.736 1.00 0.00 H new ATOM 367 N ILE A 25 1.661 6.944 2.151 1.00 0.00 N ATOM 368 CA ILE A 25 1.202 6.257 0.903 1.00 0.00 C ATOM 369 C ILE A 25 1.668 4.800 0.915 1.00 0.00 C ATOM 370 O ILE A 25 2.317 4.355 1.849 1.00 0.00 O ATOM 371 CB ILE A 25 1.857 6.995 -0.286 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.596 8.263 0.164 1.00 0.00 C ATOM 373 CG2 ILE A 25 0.782 7.382 -1.296 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.168 8.982 -1.056 1.00 0.00 C ATOM 0 H ILE A 25 2.497 6.546 2.578 1.00 0.00 H new ATOM 0 HA ILE A 25 0.115 6.274 0.827 1.00 0.00 H new ATOM 0 HB ILE A 25 2.584 6.319 -0.736 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.914 8.922 0.701 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.398 8.003 0.855 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.242 7.903 -2.136 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.281 6.484 -1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.053 8.037 -0.819 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.692 9.882 -0.735 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.864 8.322 -1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.357 9.256 -1.731 1.00 0.00 H new ATOM 386 N CYS A 26 1.372 4.065 -0.126 1.00 0.00 N ATOM 387 CA CYS A 26 1.824 2.642 -0.190 1.00 0.00 C ATOM 388 C CYS A 26 3.259 2.612 -0.725 1.00 0.00 C ATOM 389 O CYS A 26 3.520 3.101 -1.803 1.00 0.00 O ATOM 390 CB CYS A 26 0.866 1.953 -1.178 1.00 0.00 C ATOM 391 SG CYS A 26 -0.825 1.959 -0.523 1.00 0.00 S ATOM 0 H CYS A 26 0.838 4.387 -0.933 1.00 0.00 H new ATOM 0 HA CYS A 26 1.812 2.146 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.893 2.467 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.191 0.928 -1.355 1.00 0.00 H new ATOM 396 N MET A 27 4.203 2.057 0.004 1.00 0.00 N ATOM 397 CA MET A 27 5.609 2.040 -0.522 1.00 0.00 C ATOM 398 C MET A 27 6.441 0.837 -0.015 1.00 0.00 C ATOM 399 O MET A 27 6.719 -0.057 -0.786 1.00 0.00 O ATOM 400 CB MET A 27 6.225 3.366 -0.058 1.00 0.00 C ATOM 401 CG MET A 27 6.087 4.410 -1.163 1.00 0.00 C ATOM 402 SD MET A 27 7.643 4.526 -2.081 1.00 0.00 S ATOM 403 CE MET A 27 8.594 5.419 -0.826 1.00 0.00 C ATOM 0 H MET A 27 4.067 1.625 0.918 1.00 0.00 H new ATOM 0 HA MET A 27 5.606 1.931 -1.607 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.727 3.713 0.848 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.276 3.223 0.191 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.275 4.137 -1.836 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.833 5.379 -0.733 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.294 6.098 -1.314 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.915 5.991 -0.194 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.147 4.707 -0.213 1.00 0.00 H new ATOM 413 N PRO A 28 6.860 0.879 1.236 1.00 0.00 N ATOM 414 CA PRO A 28 7.719 -0.207 1.798 1.00 0.00 C ATOM 415 C PRO A 28 6.948 -1.508 2.035 1.00 0.00 C ATOM 416 O PRO A 28 6.723 -1.909 3.164 1.00 0.00 O ATOM 417 CB PRO A 28 8.216 0.390 3.118 1.00 0.00 C ATOM 418 CG PRO A 28 7.173 1.387 3.509 1.00 0.00 C ATOM 419 CD PRO A 28 6.564 1.914 2.239 1.00 0.00 C ATOM 0 HA PRO A 28 8.521 -0.491 1.117 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.331 -0.380 3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.189 0.865 2.995 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.412 0.922 4.137 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.614 2.197 4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.490 2.068 2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.997 2.874 1.959 1.00 0.00 H new ATOM 427 N ARG A 29 6.563 -2.179 0.983 1.00 0.00 N ATOM 428 CA ARG A 29 5.820 -3.476 1.130 1.00 0.00 C ATOM 429 C ARG A 29 6.736 -4.572 1.715 1.00 0.00 C ATOM 430 O ARG A 29 7.944 -4.434 1.625 1.00 0.00 O ATOM 431 CB ARG A 29 5.354 -3.847 -0.291 1.00 0.00 C ATOM 432 CG ARG A 29 6.543 -4.329 -1.142 1.00 0.00 C ATOM 433 CD ARG A 29 6.912 -3.257 -2.181 1.00 0.00 C ATOM 434 NE ARG A 29 8.328 -3.563 -2.550 1.00 0.00 N ATOM 435 CZ ARG A 29 9.108 -2.648 -3.079 1.00 0.00 C ATOM 436 NH1 ARG A 29 8.663 -1.438 -3.294 1.00 0.00 N ATOM 437 NH2 ARG A 29 10.347 -2.951 -3.386 1.00 0.00 N ATOM 438 OXT ARG A 29 6.207 -5.526 2.255 1.00 0.00 O ATOM 0 H ARG A 29 6.730 -1.887 0.020 1.00 0.00 H new ATOM 0 HA ARG A 29 4.979 -3.383 1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.596 -4.629 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.888 -2.983 -0.764 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.400 -4.537 -0.501 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.287 -5.262 -1.644 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.256 -3.305 -3.050 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.818 -2.253 -1.766 1.00 0.00 H new ATOM 0 HE ARG A 29 8.696 -4.501 -2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.702 -1.197 -3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.277 -0.735 -3.705 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.699 -3.893 -3.214 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.958 -2.245 -3.797 1.00 0.00 H new TER 452 ARG A 29