USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 208 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN : amide:sc= -0.56 K(o=-0.56,f=-1.1) USER MOD Set 1.2: A 25 GLN : amide:sc= 0 K(o=-0.56,f=-1.1) USER MOD Set 2.1: A 8 TYR OH : rot 30:sc= 0.223 USER MOD Set 2.2: A 12 GLN :FLIP amide:sc= 0.855 F(o=-2.4!,f=1.1) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.108 F(o=-2.7!,f=-0.11) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.075 (180deg=-0.369) USER MOD Single : A 10 TYR OH : rot 100:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0673 X(o=-0.067,f=-0.1) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 17 LYS NZ :NH3+ -158:sc= -0.0878 (180deg=-0.589) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 152:sc= -0.384 (180deg=-1.13) USER MOD Single : A 28 SER OG : rot -93:sc= -2.34! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -9.976 5.833 -2.464 1.00 0.00 N ATOM 36 CA GLN A 4 -8.881 6.738 -2.123 1.00 0.00 C ATOM 37 C GLN A 4 -8.054 6.188 -0.973 1.00 0.00 C ATOM 38 O GLN A 4 -6.831 6.292 -0.978 1.00 0.00 O ATOM 39 CB GLN A 4 -9.409 8.134 -1.776 1.00 0.00 C ATOM 40 CG GLN A 4 -9.959 8.898 -2.984 1.00 0.00 C ATOM 41 CD GLN A 4 -8.877 9.587 -3.806 1.00 0.00 C ATOM 42 OE1 GLN A 4 -7.650 9.093 -3.737 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -9.142 10.578 -4.480 1.00 0.00 N flip ATOM 0 HA GLN A 4 -8.238 6.820 -3.000 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.195 8.040 -1.027 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.606 8.715 -1.324 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -10.506 8.206 -3.624 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -10.673 9.645 -2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.098 10.933 -4.511 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.406 11.047 -5.009 1.00 0.00 H new ATOM 52 N GLN A 5 -8.727 5.587 -0.006 1.00 0.00 N ATOM 53 CA GLN A 5 -8.049 4.986 1.139 1.00 0.00 C ATOM 54 C GLN A 5 -7.125 3.867 0.683 1.00 0.00 C ATOM 55 O GLN A 5 -5.988 3.754 1.142 1.00 0.00 O ATOM 56 CB GLN A 5 -9.054 4.433 2.151 1.00 0.00 C ATOM 57 CG GLN A 5 -9.836 5.492 2.921 1.00 0.00 C ATOM 58 CD GLN A 5 -10.958 4.890 3.749 1.00 0.00 C ATOM 59 OE1 GLN A 5 -10.767 3.661 4.212 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -11.985 5.525 3.973 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.743 5.500 0.012 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.463 5.768 1.621 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.761 3.790 1.626 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.521 3.805 2.865 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.157 6.038 3.576 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.252 6.215 2.220 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.094 6.468 3.599 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.729 5.110 4.533 1.00 0.00 H new ATOM 69 N ALA A 6 -7.621 3.043 -0.229 1.00 0.00 N ATOM 70 CA ALA A 6 -6.825 1.953 -0.773 1.00 0.00 C ATOM 71 C ALA A 6 -5.671 2.496 -1.600 1.00 0.00 C ATOM 72 O ALA A 6 -4.545 2.012 -1.499 1.00 0.00 O ATOM 73 CB ALA A 6 -7.686 1.018 -1.609 1.00 0.00 C ATOM 0 H ALA A 6 -8.566 3.108 -0.606 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.415 1.383 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.069 0.211 -2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.477 0.598 -0.987 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.130 1.574 -2.435 1.00 0.00 H new ATOM 79 N LYS A 7 -5.949 3.523 -2.393 1.00 0.00 N ATOM 80 CA LYS A 7 -4.933 4.121 -3.246 1.00 0.00 C ATOM 81 C LYS A 7 -3.837 4.757 -2.390 1.00 0.00 C ATOM 82 O LYS A 7 -2.654 4.679 -2.717 1.00 0.00 O ATOM 83 CB LYS A 7 -5.561 5.163 -4.180 1.00 0.00 C ATOM 84 CG LYS A 7 -4.632 5.634 -5.289 1.00 0.00 C ATOM 85 CD LYS A 7 -4.308 4.493 -6.260 1.00 0.00 C ATOM 86 CE LYS A 7 -3.449 4.968 -7.430 1.00 0.00 C ATOM 87 NZ LYS A 7 -4.081 6.095 -8.167 1.00 0.00 N ATOM 0 H LYS A 7 -6.869 3.958 -2.462 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.486 3.339 -3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.461 4.740 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.873 6.025 -3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.097 6.457 -5.832 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.709 6.020 -4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.787 3.699 -5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.236 4.066 -6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.473 5.280 -7.059 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.279 4.137 -8.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.607 6.219 -9.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.088 5.887 -8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.990 6.968 -7.610 1.00 0.00 H new ATOM 101 N TYR A 8 -4.247 5.368 -1.282 1.00 0.00 N ATOM 102 CA TYR A 8 -3.315 5.957 -0.329 1.00 0.00 C ATOM 103 C TYR A 8 -2.445 4.874 0.301 1.00 0.00 C ATOM 104 O TYR A 8 -1.232 5.043 0.441 1.00 0.00 O ATOM 105 CB TYR A 8 -4.086 6.715 0.760 1.00 0.00 C ATOM 106 CG TYR A 8 -3.206 7.385 1.789 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.997 6.804 3.032 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.595 8.599 1.520 1.00 0.00 C ATOM 109 CE1 TYR A 8 -2.204 7.416 3.980 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.798 9.219 2.462 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.607 8.624 3.691 1.00 0.00 C ATOM 112 OH TYR A 8 -0.820 9.239 4.636 1.00 0.00 O ATOM 0 H TYR A 8 -5.228 5.468 -1.022 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.669 6.658 -0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.713 7.471 0.287 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.754 6.019 1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.463 5.857 3.261 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.744 9.068 0.559 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.052 6.951 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.327 10.165 2.237 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.401 8.560 5.205 1.00 0.00 H new ATOM 122 N CYS A 9 -3.076 3.760 0.662 1.00 0.00 N ATOM 123 CA CYS A 9 -2.370 2.638 1.275 1.00 0.00 C ATOM 124 C CYS A 9 -1.276 2.137 0.338 1.00 0.00 C ATOM 125 O CYS A 9 -0.128 1.962 0.745 1.00 0.00 O ATOM 126 CB CYS A 9 -3.358 1.503 1.609 1.00 0.00 C ATOM 127 SG CYS A 9 -2.688 0.204 2.703 1.00 0.00 S ATOM 0 H CYS A 9 -4.078 3.610 0.540 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.908 2.975 2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.241 1.935 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.687 1.041 0.678 1.00 0.00 H new ATOM 132 N TYR A 10 -1.633 1.959 -0.931 1.00 0.00 N ATOM 133 CA TYR A 10 -0.698 1.457 -1.932 1.00 0.00 C ATOM 134 C TYR A 10 0.356 2.497 -2.303 1.00 0.00 C ATOM 135 O TYR A 10 1.520 2.150 -2.514 1.00 0.00 O ATOM 136 CB TYR A 10 -1.443 0.993 -3.188 1.00 0.00 C ATOM 137 CG TYR A 10 -2.105 -0.352 -3.025 1.00 0.00 C ATOM 138 CD1 TYR A 10 -3.466 -0.465 -2.768 1.00 0.00 C ATOM 139 CD2 TYR A 10 -1.359 -1.511 -3.128 1.00 0.00 C ATOM 140 CE1 TYR A 10 -4.059 -1.702 -2.621 1.00 0.00 C ATOM 141 CE2 TYR A 10 -1.943 -2.748 -2.984 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.294 -2.841 -2.730 1.00 0.00 C ATOM 143 OH TYR A 10 -3.881 -4.076 -2.586 1.00 0.00 O ATOM 0 H TYR A 10 -2.567 2.156 -1.291 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.183 0.605 -1.488 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.199 1.734 -3.448 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.742 0.947 -4.022 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.068 0.428 -2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.299 -1.444 -3.325 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.118 -1.776 -2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.345 -3.643 -3.070 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.045 -4.465 -3.470 1.00 0.00 H new ATOM 153 N GLU A 11 -0.040 3.763 -2.389 1.00 0.00 N ATOM 154 CA GLU A 11 0.899 4.816 -2.753 1.00 0.00 C ATOM 155 C GLU A 11 1.970 4.972 -1.679 1.00 0.00 C ATOM 156 O GLU A 11 3.160 5.048 -1.984 1.00 0.00 O ATOM 157 CB GLU A 11 0.185 6.159 -2.976 1.00 0.00 C ATOM 158 CG GLU A 11 1.109 7.240 -3.521 1.00 0.00 C ATOM 159 CD GLU A 11 0.479 8.615 -3.505 1.00 0.00 C ATOM 160 OE1 GLU A 11 1.001 9.506 -2.802 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.537 8.818 -4.200 1.00 0.00 O ATOM 0 H GLU A 11 -0.993 4.081 -2.214 1.00 0.00 H new ATOM 0 HA GLU A 11 1.370 4.522 -3.691 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.643 6.013 -3.669 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.244 6.497 -2.033 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.026 7.259 -2.931 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.392 6.988 -4.543 1.00 0.00 H new ATOM 168 N GLN A 12 1.555 4.985 -0.415 1.00 0.00 N ATOM 169 CA GLN A 12 2.488 5.198 0.676 1.00 0.00 C ATOM 170 C GLN A 12 3.440 4.024 0.822 1.00 0.00 C ATOM 171 O GLN A 12 4.525 4.171 1.377 1.00 0.00 O ATOM 172 CB GLN A 12 1.740 5.454 1.985 1.00 0.00 C ATOM 173 CG GLN A 12 1.070 6.812 2.020 1.00 0.00 C ATOM 174 CD GLN A 12 2.014 7.931 2.422 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.301 7.755 2.175 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.595 8.938 2.987 1.00 0.00 N flip ATOM 0 H GLN A 12 0.586 4.851 -0.127 1.00 0.00 H new ATOM 0 HA GLN A 12 3.081 6.082 0.441 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.987 4.678 2.126 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.438 5.376 2.819 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.654 7.031 1.036 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.235 6.781 2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.596 9.045 3.164 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.246 9.667 3.279 1.00 0.00 H new ATOM 185 N CYS A 13 3.045 2.870 0.305 1.00 0.00 N ATOM 186 CA CYS A 13 3.902 1.699 0.355 1.00 0.00 C ATOM 187 C CYS A 13 5.231 1.957 -0.359 1.00 0.00 C ATOM 188 O CYS A 13 6.297 1.758 0.220 1.00 0.00 O ATOM 189 CB CYS A 13 3.210 0.462 -0.233 1.00 0.00 C ATOM 190 SG CYS A 13 1.972 -0.296 0.867 1.00 0.00 S ATOM 0 H CYS A 13 2.144 2.721 -0.150 1.00 0.00 H new ATOM 0 HA CYS A 13 4.108 1.498 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.725 0.741 -1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.968 -0.283 -0.476 1.00 0.00 H new ATOM 195 N ASN A 14 5.183 2.428 -1.599 1.00 0.00 N ATOM 196 CA ASN A 14 6.414 2.681 -2.342 1.00 0.00 C ATOM 197 C ASN A 14 7.072 3.976 -1.881 1.00 0.00 C ATOM 198 O ASN A 14 8.293 4.118 -1.957 1.00 0.00 O ATOM 199 CB ASN A 14 6.158 2.710 -3.855 1.00 0.00 C ATOM 200 CG ASN A 14 5.111 3.738 -4.271 1.00 0.00 C ATOM 201 OD1 ASN A 14 3.933 3.405 -4.402 1.00 0.00 O ATOM 202 ND2 ASN A 14 5.513 4.989 -4.481 1.00 0.00 N ATOM 0 H ASN A 14 4.323 2.640 -2.105 1.00 0.00 H new ATOM 0 HA ASN A 14 7.098 1.858 -2.136 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.094 2.926 -4.371 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.835 1.721 -4.181 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.838 5.702 -4.758 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.496 5.235 -4.365 1.00 0.00 H new ATOM 209 N VAL A 15 6.263 4.915 -1.402 1.00 0.00 N ATOM 210 CA VAL A 15 6.785 6.163 -0.862 1.00 0.00 C ATOM 211 C VAL A 15 7.662 5.886 0.354 1.00 0.00 C ATOM 212 O VAL A 15 8.764 6.425 0.467 1.00 0.00 O ATOM 213 CB VAL A 15 5.659 7.153 -0.470 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.234 8.372 0.245 1.00 0.00 C ATOM 215 CG2 VAL A 15 4.870 7.595 -1.698 1.00 0.00 C ATOM 0 H VAL A 15 5.246 4.835 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 15 7.377 6.627 -1.651 1.00 0.00 H new ATOM 0 HB VAL A 15 4.983 6.634 0.210 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.425 9.053 0.511 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.751 8.053 1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.937 8.882 -0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.086 8.289 -1.396 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.540 8.088 -2.403 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.420 6.724 -2.174 1.00 0.00 H new ATOM 225 N ASN A 16 7.186 5.026 1.250 1.00 0.00 N ATOM 226 CA ASN A 16 7.947 4.719 2.452 1.00 0.00 C ATOM 227 C ASN A 16 9.015 3.673 2.149 1.00 0.00 C ATOM 228 O ASN A 16 10.184 4.024 1.974 1.00 0.00 O ATOM 229 CB ASN A 16 7.016 4.216 3.568 1.00 0.00 C ATOM 230 CG ASN A 16 5.959 5.244 3.958 1.00 0.00 C ATOM 231 OD1 ASN A 16 6.174 6.449 3.826 1.00 0.00 O ATOM 232 ND2 ASN A 16 4.812 4.789 4.450 1.00 0.00 N ATOM 0 H ASN A 16 6.294 4.539 1.168 1.00 0.00 H new ATOM 0 HA ASN A 16 8.435 5.632 2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.524 3.301 3.240 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.611 3.961 4.445 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.082 5.444 4.730 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.662 3.785 4.548 1.00 0.00 H new ATOM 239 N LYS A 17 8.603 2.402 2.051 1.00 0.00 N ATOM 240 CA LYS A 17 9.465 1.324 1.559 1.00 0.00 C ATOM 241 C LYS A 17 8.775 -0.038 1.729 1.00 0.00 C ATOM 242 O LYS A 17 8.972 -0.705 2.748 1.00 0.00 O ATOM 243 CB LYS A 17 10.815 1.301 2.280 1.00 0.00 C ATOM 244 CG LYS A 17 11.797 0.305 1.680 1.00 0.00 C ATOM 245 CD LYS A 17 13.176 0.426 2.320 1.00 0.00 C ATOM 246 CE LYS A 17 14.089 -0.705 1.872 1.00 0.00 C ATOM 247 NZ LYS A 17 13.545 -2.036 2.253 1.00 0.00 N ATOM 0 H LYS A 17 7.665 2.095 2.310 1.00 0.00 H new ATOM 0 HA LYS A 17 9.644 1.515 0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.254 2.298 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.655 1.056 3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.419 -0.708 1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.877 0.473 0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.621 1.384 2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 17 13.079 0.411 3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.219 -0.661 0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.075 -0.574 2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.318 -2.732 2.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.101 -1.974 3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.836 -2.334 1.553 1.00 0.00 H new ATOM 261 N VAL A 18 7.968 -0.463 0.760 1.00 0.00 N ATOM 262 CA VAL A 18 7.348 -1.790 0.823 1.00 0.00 C ATOM 263 C VAL A 18 6.907 -2.247 -0.572 1.00 0.00 C ATOM 264 O VAL A 18 6.277 -1.489 -1.315 1.00 0.00 O ATOM 265 CB VAL A 18 6.150 -1.865 1.836 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.697 -0.482 2.271 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.974 -2.641 1.249 1.00 0.00 C ATOM 0 H VAL A 18 7.728 0.081 -0.069 1.00 0.00 H new ATOM 0 HA VAL A 18 8.112 -2.471 1.198 1.00 0.00 H new ATOM 0 HB VAL A 18 6.512 -2.397 2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.867 -0.575 2.971 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.525 0.036 2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.374 0.086 1.399 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.162 -2.675 1.975 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.629 -2.147 0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.291 -3.657 1.011 1.00 0.00 H new ATOM 277 N PRO A 19 7.276 -3.489 -0.945 1.00 0.00 N ATOM 278 CA PRO A 19 6.884 -4.108 -2.223 1.00 0.00 C ATOM 279 C PRO A 19 5.366 -4.222 -2.385 1.00 0.00 C ATOM 280 O PRO A 19 4.634 -4.351 -1.402 1.00 0.00 O ATOM 281 CB PRO A 19 7.495 -5.513 -2.146 1.00 0.00 C ATOM 282 CG PRO A 19 8.583 -5.412 -1.139 1.00 0.00 C ATOM 283 CD PRO A 19 8.130 -4.383 -0.144 1.00 0.00 C ATOM 0 HA PRO A 19 7.225 -3.513 -3.070 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.750 -6.250 -1.847 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.883 -5.827 -3.115 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.757 -6.373 -0.655 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.522 -5.116 -1.607 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.578 -4.836 0.679 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.973 -3.848 0.294 1.00 0.00 H new ATOM 291 N PHE A 20 4.911 -4.210 -3.638 1.00 0.00 N ATOM 292 CA PHE A 20 3.485 -4.249 -3.957 1.00 0.00 C ATOM 293 C PHE A 20 2.815 -5.504 -3.400 1.00 0.00 C ATOM 294 O PHE A 20 1.691 -5.442 -2.908 1.00 0.00 O ATOM 295 CB PHE A 20 3.268 -4.181 -5.475 1.00 0.00 C ATOM 296 CG PHE A 20 1.822 -4.049 -5.872 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.234 -2.800 -5.974 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.057 -5.171 -6.146 1.00 0.00 C ATOM 299 CE1 PHE A 20 -0.092 -2.671 -6.343 1.00 0.00 C ATOM 300 CE2 PHE A 20 -0.269 -5.050 -6.513 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.844 -3.798 -6.613 1.00 0.00 C ATOM 0 H PHE A 20 5.518 -4.173 -4.457 1.00 0.00 H new ATOM 0 HA PHE A 20 3.027 -3.379 -3.486 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.825 -3.334 -5.876 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.681 -5.079 -5.933 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.818 -1.916 -5.763 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.503 -6.152 -6.072 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.539 -1.691 -6.420 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.855 -5.933 -6.721 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.880 -3.700 -6.902 1.00 0.00 H new ATOM 311 N ASP A 21 3.504 -6.640 -3.475 1.00 0.00 N ATOM 312 CA ASP A 21 2.935 -7.905 -3.008 1.00 0.00 C ATOM 313 C ASP A 21 2.702 -7.879 -1.497 1.00 0.00 C ATOM 314 O ASP A 21 1.663 -8.335 -1.017 1.00 0.00 O ATOM 315 CB ASP A 21 3.820 -9.099 -3.402 1.00 0.00 C ATOM 316 CG ASP A 21 5.225 -9.037 -2.831 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.126 -8.513 -3.517 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.440 -9.525 -1.703 1.00 0.00 O ATOM 0 H ASP A 21 4.449 -6.713 -3.851 1.00 0.00 H new ATOM 0 HA ASP A 21 1.970 -8.030 -3.499 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.342 -10.019 -3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.882 -9.150 -4.489 1.00 0.00 H new ATOM 323 N GLN A 22 3.658 -7.337 -0.752 1.00 0.00 N ATOM 324 CA GLN A 22 3.495 -7.154 0.685 1.00 0.00 C ATOM 325 C GLN A 22 2.465 -6.060 0.967 1.00 0.00 C ATOM 326 O GLN A 22 1.692 -6.153 1.918 1.00 0.00 O ATOM 327 CB GLN A 22 4.838 -6.816 1.339 1.00 0.00 C ATOM 328 CG GLN A 22 4.724 -6.441 2.806 1.00 0.00 C ATOM 329 CD GLN A 22 4.236 -7.579 3.682 1.00 0.00 C ATOM 330 OE1 GLN A 22 3.038 -7.738 3.900 1.00 0.00 O ATOM 331 NE2 GLN A 22 5.157 -8.364 4.204 1.00 0.00 N ATOM 0 H GLN A 22 4.554 -7.017 -1.119 1.00 0.00 H new ATOM 0 HA GLN A 22 3.132 -8.087 1.116 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.505 -7.673 1.243 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.299 -5.990 0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.698 -6.108 3.165 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.042 -5.597 2.906 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.143 -8.200 3.999 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.884 -9.136 4.813 1.00 0.00 H new ATOM 340 N CYS A 23 2.449 -5.029 0.129 1.00 0.00 N ATOM 341 CA CYS A 23 1.453 -3.965 0.264 1.00 0.00 C ATOM 342 C CYS A 23 0.056 -4.550 0.111 1.00 0.00 C ATOM 343 O CYS A 23 -0.854 -4.212 0.869 1.00 0.00 O ATOM 344 CB CYS A 23 1.670 -2.848 -0.767 1.00 0.00 C ATOM 345 SG CYS A 23 0.757 -1.313 -0.404 1.00 0.00 S ATOM 0 H CYS A 23 3.104 -4.905 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 23 1.563 -3.525 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.735 -2.621 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.371 -3.212 -1.750 1.00 0.00 H new ATOM 350 N TYR A 24 -0.100 -5.453 -0.855 1.00 0.00 N ATOM 351 CA TYR A 24 -1.357 -6.157 -1.047 1.00 0.00 C ATOM 352 C TYR A 24 -1.740 -6.904 0.221 1.00 0.00 C ATOM 353 O TYR A 24 -2.905 -6.969 0.573 1.00 0.00 O ATOM 354 CB TYR A 24 -1.271 -7.148 -2.219 1.00 0.00 C ATOM 355 CG TYR A 24 -2.600 -7.789 -2.549 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.490 -7.175 -3.418 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.969 -9.001 -1.982 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.710 -7.750 -3.713 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.184 -9.584 -2.272 1.00 0.00 C ATOM 360 CZ TYR A 24 -5.053 -8.956 -3.138 1.00 0.00 C ATOM 361 OH TYR A 24 -6.270 -9.533 -3.426 1.00 0.00 O ATOM 0 H TYR A 24 0.633 -5.712 -1.516 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.120 -5.414 -1.279 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.896 -6.628 -3.100 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.548 -7.927 -1.977 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.224 -6.231 -3.871 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.292 -9.496 -1.301 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.392 -7.258 -4.390 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.454 -10.528 -1.823 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.354 -10.380 -2.940 1.00 0.00 H new ATOM 371 N GLN A 25 -0.749 -7.426 0.929 1.00 0.00 N ATOM 372 CA GLN A 25 -1.009 -8.246 2.111 1.00 0.00 C ATOM 373 C GLN A 25 -1.644 -7.400 3.210 1.00 0.00 C ATOM 374 O GLN A 25 -2.505 -7.867 3.956 1.00 0.00 O ATOM 375 CB GLN A 25 0.287 -8.893 2.640 1.00 0.00 C ATOM 376 CG GLN A 25 0.912 -9.957 1.724 1.00 0.00 C ATOM 377 CD GLN A 25 2.191 -10.533 2.303 1.00 0.00 C ATOM 378 OE1 GLN A 25 2.355 -10.625 3.520 1.00 0.00 O ATOM 379 NE2 GLN A 25 3.110 -10.918 1.433 1.00 0.00 N ATOM 0 H GLN A 25 0.239 -7.299 0.710 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.696 -9.040 1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.023 -8.107 2.810 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.077 -9.349 3.608 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.194 -10.761 1.562 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.123 -9.516 0.749 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.936 -10.825 0.432 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.993 -11.308 1.763 1.00 0.00 H new ATOM 388 N MET A 26 -1.226 -6.146 3.291 1.00 0.00 N ATOM 389 CA MET A 26 -1.718 -5.243 4.317 1.00 0.00 C ATOM 390 C MET A 26 -2.963 -4.476 3.860 1.00 0.00 C ATOM 391 O MET A 26 -3.927 -4.343 4.615 1.00 0.00 O ATOM 392 CB MET A 26 -0.605 -4.267 4.713 1.00 0.00 C ATOM 393 CG MET A 26 -1.068 -3.101 5.580 1.00 0.00 C ATOM 394 SD MET A 26 0.258 -1.927 5.935 1.00 0.00 S ATOM 395 CE MET A 26 0.841 -1.521 4.287 1.00 0.00 C ATOM 0 H MET A 26 -0.545 -5.731 2.656 1.00 0.00 H new ATOM 0 HA MET A 26 -2.010 -5.840 5.181 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.170 -4.816 5.248 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.147 -3.871 3.807 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.883 -2.581 5.077 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.467 -3.487 6.518 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.262 -0.516 4.287 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.608 -2.235 3.986 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.008 -1.565 3.585 1.00 0.00 H new ATOM 405 N CYS A 27 -2.948 -3.980 2.629 1.00 0.00 N ATOM 406 CA CYS A 27 -4.033 -3.126 2.140 1.00 0.00 C ATOM 407 C CYS A 27 -5.246 -3.928 1.652 1.00 0.00 C ATOM 408 O CYS A 27 -6.331 -3.363 1.500 1.00 0.00 O ATOM 409 CB CYS A 27 -3.533 -2.208 1.013 1.00 0.00 C ATOM 410 SG CYS A 27 -2.040 -1.248 1.437 1.00 0.00 S ATOM 0 H CYS A 27 -2.204 -4.150 1.952 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.358 -2.524 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.323 -2.814 0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.331 -1.517 0.742 1.00 0.00 H new ATOM 415 N SER A 28 -5.082 -5.232 1.410 1.00 0.00 N ATOM 416 CA SER A 28 -6.191 -6.046 0.902 1.00 0.00 C ATOM 417 C SER A 28 -7.418 -6.032 1.835 1.00 0.00 C ATOM 418 O SER A 28 -8.518 -5.773 1.358 1.00 0.00 O ATOM 419 CB SER A 28 -5.750 -7.484 0.567 1.00 0.00 C ATOM 420 OG SER A 28 -4.975 -8.063 1.604 1.00 0.00 O ATOM 0 H SER A 28 -4.209 -5.740 1.554 1.00 0.00 H new ATOM 0 HA SER A 28 -6.504 -5.577 -0.031 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.631 -8.100 0.388 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.171 -7.479 -0.357 1.00 0.00 H new ATOM 0 HG SER A 28 -4.024 -7.907 1.428 1.00 0.00 H new ATOM 426 N PRO A 29 -7.273 -6.281 3.168 1.00 0.00 N ATOM 427 CA PRO A 29 -8.416 -6.236 4.102 1.00 0.00 C ATOM 428 C PRO A 29 -9.175 -4.908 4.054 1.00 0.00 C ATOM 429 O PRO A 29 -10.377 -4.855 4.316 1.00 0.00 O ATOM 430 CB PRO A 29 -7.762 -6.421 5.473 1.00 0.00 C ATOM 431 CG PRO A 29 -6.524 -7.196 5.186 1.00 0.00 C ATOM 432 CD PRO A 29 -6.028 -6.670 3.864 1.00 0.00 C ATOM 0 HA PRO A 29 -9.161 -6.993 3.857 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.533 -5.462 5.937 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.418 -6.958 6.158 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.780 -7.055 5.970 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.732 -8.265 5.132 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.357 -5.821 3.994 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.477 -7.429 3.309 1.00 0.00 H new ATOM 440 N LEU A 30 -8.458 -3.846 3.722 1.00 0.00 N ATOM 441 CA LEU A 30 -9.043 -2.516 3.589 1.00 0.00 C ATOM 442 C LEU A 30 -9.922 -2.479 2.343 1.00 0.00 C ATOM 443 O LEU A 30 -11.105 -2.135 2.403 1.00 0.00 O ATOM 444 CB LEU A 30 -7.913 -1.465 3.482 1.00 0.00 C ATOM 445 CG LEU A 30 -8.295 0.016 3.701 1.00 0.00 C ATOM 446 CD1 LEU A 30 -7.059 0.891 3.555 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.367 0.482 2.722 1.00 0.00 C ATOM 0 H LEU A 30 -7.455 -3.879 3.537 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.653 -2.287 4.463 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.142 -1.725 4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.463 -1.554 2.493 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.703 0.105 4.708 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.332 1.935 3.710 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.315 0.597 4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.643 0.769 2.555 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.604 1.529 2.913 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.000 0.374 1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.265 -0.123 2.851 1.00 0.00 H new ATOM 459 N GLU A 31 -9.327 -2.853 1.223 1.00 0.00 N ATOM 460 CA GLU A 31 -9.981 -2.747 -0.077 1.00 0.00 C ATOM 461 C GLU A 31 -11.103 -3.778 -0.202 1.00 0.00 C ATOM 462 O GLU A 31 -12.225 -3.440 -0.586 1.00 0.00 O ATOM 463 CB GLU A 31 -8.937 -2.920 -1.197 1.00 0.00 C ATOM 464 CG GLU A 31 -9.373 -2.427 -2.583 1.00 0.00 C ATOM 465 CD GLU A 31 -10.464 -3.264 -3.218 1.00 0.00 C ATOM 466 OE1 GLU A 31 -11.594 -2.753 -3.372 1.00 0.00 O ATOM 467 OE2 GLU A 31 -10.195 -4.428 -3.582 1.00 0.00 O ATOM 0 H GLU A 31 -8.383 -3.237 1.185 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.432 -1.759 -0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.029 -2.389 -0.910 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.679 -3.976 -1.270 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.721 -1.398 -2.498 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.506 -2.417 -3.243 1.00 0.00 H new