USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 217 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 10 THR OG1 : rot 180:sc= 0.0368 USER MOD Set 1.2: A 15 SER OG : rot 180:sc=-0.00064 USER MOD Set 2.1: A 2 TYR OH : rot 180:sc= 0.00613 USER MOD Set 2.2: A 8 HIS : no HD1:sc= -3.06 K(o=-3.1,f=-4.9) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 151:sc= -0.145 (180deg=-0.844) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -51:sc= 0.315 USER MOD Single : A 27 HIS : no HD1:sc= -0.0187 X(o=-0.019,f=-0.12) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.441 -0.279 -10.105 1.00 0.00 N ATOM 2 CA LYS A 1 9.585 0.712 -9.043 1.00 0.00 C ATOM 3 C LYS A 1 8.329 0.802 -8.209 1.00 0.00 C ATOM 4 O LYS A 1 7.227 0.464 -8.650 1.00 0.00 O ATOM 5 CB LYS A 1 9.938 2.090 -9.669 1.00 0.00 C ATOM 6 CG LYS A 1 11.196 2.748 -9.049 1.00 0.00 C ATOM 7 CD LYS A 1 12.433 2.762 -9.951 1.00 0.00 C ATOM 8 CE LYS A 1 12.285 3.870 -11.003 1.00 0.00 C ATOM 9 NZ LYS A 1 12.334 5.187 -10.344 1.00 0.00 N ATOM 0 H1 LYS A 1 10.318 -0.320 -10.662 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.253 -1.212 -9.686 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.649 -0.012 -10.724 1.00 0.00 H new ATOM 0 HA LYS A 1 10.393 0.405 -8.379 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.095 1.964 -10.740 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.089 2.763 -9.548 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.953 3.775 -8.776 1.00 0.00 H new ATOM 0 HG3 LYS A 1 11.444 2.223 -8.126 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.330 2.929 -9.354 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.551 1.795 -10.440 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.082 3.792 -11.742 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.342 3.754 -11.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.720 5.892 -11.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.374 5.468 -10.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.943 5.132 -9.503 1.00 0.00 H new ATOM 25 N TYR A 2 8.477 1.263 -6.981 1.00 0.00 N ATOM 26 CA TYR A 2 7.358 1.374 -6.048 1.00 0.00 C ATOM 27 C TYR A 2 7.291 2.756 -5.441 1.00 0.00 C ATOM 28 O TYR A 2 8.282 3.492 -5.386 1.00 0.00 O ATOM 29 CB TYR A 2 7.499 0.347 -4.887 1.00 0.00 C ATOM 30 CG TYR A 2 6.598 -0.893 -4.941 1.00 0.00 C ATOM 31 CD1 TYR A 2 6.755 -1.823 -5.973 1.00 0.00 C ATOM 32 CD2 TYR A 2 5.622 -1.107 -3.962 1.00 0.00 C ATOM 33 CE1 TYR A 2 5.942 -2.951 -6.030 1.00 0.00 C ATOM 34 CE2 TYR A 2 4.810 -2.237 -4.022 1.00 0.00 C ATOM 35 CZ TYR A 2 4.971 -3.157 -5.054 1.00 0.00 C ATOM 36 OH TYR A 2 4.169 -4.262 -5.110 1.00 0.00 O ATOM 0 H TYR A 2 9.371 1.571 -6.598 1.00 0.00 H new ATOM 0 HA TYR A 2 6.450 1.174 -6.617 1.00 0.00 H new ATOM 0 HB2 TYR A 2 8.536 0.011 -4.856 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.304 0.867 -3.949 1.00 0.00 H new ATOM 0 HD1 TYR A 2 7.510 -1.665 -6.729 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.498 -0.395 -3.159 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.064 -3.666 -6.830 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.055 -2.400 -3.267 1.00 0.00 H new ATOM 0 HH TYR A 2 3.546 -4.253 -4.353 1.00 0.00 H new ATOM 46 N TYR A 3 6.116 3.136 -4.975 1.00 0.00 N ATOM 47 CA TYR A 3 5.897 4.467 -4.412 1.00 0.00 C ATOM 48 C TYR A 3 5.171 4.395 -3.089 1.00 0.00 C ATOM 49 O TYR A 3 4.468 5.331 -2.685 1.00 0.00 O ATOM 50 CB TYR A 3 5.043 5.339 -5.380 1.00 0.00 C ATOM 51 CG TYR A 3 5.752 5.908 -6.615 1.00 0.00 C ATOM 52 CD1 TYR A 3 6.823 5.209 -7.182 1.00 0.00 C ATOM 53 CD2 TYR A 3 5.345 7.120 -7.182 1.00 0.00 C ATOM 54 CE1 TYR A 3 7.455 5.697 -8.321 1.00 0.00 C ATOM 55 CE2 TYR A 3 5.982 7.608 -8.321 1.00 0.00 C ATOM 56 CZ TYR A 3 7.033 6.895 -8.891 1.00 0.00 C ATOM 57 OH TYR A 3 7.652 7.375 -10.010 1.00 0.00 O ATOM 0 H TYR A 3 5.288 2.540 -4.973 1.00 0.00 H new ATOM 0 HA TYR A 3 6.881 4.913 -4.266 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.199 4.739 -5.721 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.632 6.173 -4.811 1.00 0.00 H new ATOM 0 HD1 TYR A 3 7.161 4.286 -6.733 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.535 7.679 -6.736 1.00 0.00 H new ATOM 0 HE1 TYR A 3 8.273 5.147 -8.763 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.660 8.540 -8.762 1.00 0.00 H new ATOM 0 HH TYR A 3 7.234 8.220 -10.278 1.00 0.00 H new ATOM 67 N GLY A 4 5.328 3.294 -2.378 1.00 0.00 N ATOM 68 CA GLY A 4 4.659 3.102 -1.094 1.00 0.00 C ATOM 69 C GLY A 4 3.161 3.007 -1.261 1.00 0.00 C ATOM 70 O GLY A 4 2.581 3.454 -2.253 1.00 0.00 O ATOM 0 H GLY A 4 5.916 2.512 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.032 2.194 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.900 3.931 -0.429 1.00 0.00 H new ATOM 74 N ASN A 5 2.510 2.405 -0.280 1.00 0.00 N ATOM 75 CA ASN A 5 1.052 2.333 -0.247 1.00 0.00 C ATOM 76 C ASN A 5 0.514 1.664 -1.489 1.00 0.00 C ATOM 77 O ASN A 5 -0.504 2.066 -2.059 1.00 0.00 O ATOM 78 CB ASN A 5 0.465 3.767 -0.094 1.00 0.00 C ATOM 79 CG ASN A 5 1.056 4.645 1.014 1.00 0.00 C ATOM 80 OD1 ASN A 5 1.891 5.508 0.787 1.00 0.00 O ATOM 81 ND2 ASN A 5 0.655 4.462 2.243 1.00 0.00 N ATOM 0 H ASN A 5 2.969 1.955 0.512 1.00 0.00 H new ATOM 0 HA ASN A 5 0.748 1.729 0.608 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.591 4.288 -1.043 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.607 3.678 0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.038 5.035 2.995 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.041 3.746 2.451 1.00 0.00 H new ATOM 88 N GLY A 6 1.192 0.618 -1.926 1.00 0.00 N ATOM 89 CA GLY A 6 0.726 -0.192 -3.047 1.00 0.00 C ATOM 90 C GLY A 6 0.509 0.654 -4.279 1.00 0.00 C ATOM 91 O GLY A 6 -0.535 0.594 -4.936 1.00 0.00 O ATOM 0 H GLY A 6 2.074 0.305 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.455 -0.973 -3.263 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.205 -0.691 -2.777 1.00 0.00 H new ATOM 95 N VAL A 7 1.494 1.469 -4.606 1.00 0.00 N ATOM 96 CA VAL A 7 1.470 2.263 -5.831 1.00 0.00 C ATOM 97 C VAL A 7 2.518 1.785 -6.807 1.00 0.00 C ATOM 98 O VAL A 7 3.669 1.518 -6.449 1.00 0.00 O ATOM 99 CB VAL A 7 1.682 3.789 -5.479 1.00 0.00 C ATOM 100 CG1 VAL A 7 1.908 4.752 -6.677 1.00 0.00 C ATOM 101 CG2 VAL A 7 0.520 4.413 -4.668 1.00 0.00 C ATOM 0 H VAL A 7 2.330 1.603 -4.038 1.00 0.00 H new ATOM 0 HA VAL A 7 0.498 2.142 -6.309 1.00 0.00 H new ATOM 0 HB VAL A 7 2.600 3.718 -4.895 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.040 5.769 -6.307 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.799 4.447 -7.226 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.044 4.717 -7.340 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.739 5.461 -4.466 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.404 4.340 -5.241 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.406 3.878 -3.725 1.00 0.00 H new ATOM 111 N HIS A 8 2.137 1.679 -8.066 1.00 0.00 N ATOM 112 CA HIS A 8 3.053 1.243 -9.116 1.00 0.00 C ATOM 113 C HIS A 8 2.780 1.971 -10.411 1.00 0.00 C ATOM 114 O HIS A 8 1.648 2.044 -10.895 1.00 0.00 O ATOM 115 CB HIS A 8 2.822 -0.268 -9.291 1.00 0.00 C ATOM 116 CG HIS A 8 2.296 -0.914 -8.043 1.00 0.00 C ATOM 117 ND1 HIS A 8 0.959 -0.972 -7.658 1.00 0.00 N ATOM 118 CD2 HIS A 8 3.119 -1.540 -7.118 1.00 0.00 C ATOM 119 CE1 HIS A 8 1.082 -1.649 -6.501 1.00 0.00 C ATOM 120 NE2 HIS A 8 2.330 -2.022 -6.106 1.00 0.00 N ATOM 0 H HIS A 8 1.194 1.889 -8.393 1.00 0.00 H new ATOM 0 HA HIS A 8 4.086 1.460 -8.844 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.118 -0.433 -10.107 1.00 0.00 H new ATOM 0 HB3 HIS A 8 3.759 -0.745 -9.577 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.193 -1.632 -7.184 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.215 -1.889 -5.903 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.608 -2.532 -5.268 1.00 0.00 H new ATOM 129 N CYS A 9 3.826 2.534 -10.989 1.00 0.00 N ATOM 130 CA CYS A 9 3.706 3.332 -12.206 1.00 0.00 C ATOM 131 C CYS A 9 3.848 2.465 -13.436 1.00 0.00 C ATOM 132 O CYS A 9 4.947 2.115 -13.871 1.00 0.00 O ATOM 133 CB CYS A 9 4.750 4.464 -12.154 1.00 0.00 C ATOM 134 SG CYS A 9 3.962 6.071 -12.406 1.00 0.00 S ATOM 0 H CYS A 9 4.779 2.455 -10.634 1.00 0.00 H new ATOM 0 HA CYS A 9 2.714 3.780 -12.268 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.261 4.451 -11.191 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.509 4.301 -12.919 1.00 0.00 H new ATOM 139 N THR A 10 2.714 2.117 -14.021 1.00 0.00 N ATOM 140 CA THR A 10 2.682 1.304 -15.232 1.00 0.00 C ATOM 141 C THR A 10 3.267 2.057 -16.403 1.00 0.00 C ATOM 142 O THR A 10 3.907 3.101 -16.255 1.00 0.00 O ATOM 143 CB THR A 10 1.219 0.841 -15.545 1.00 0.00 C ATOM 144 OG1 THR A 10 0.427 0.857 -14.364 1.00 0.00 O ATOM 145 CG2 THR A 10 1.059 -0.591 -16.101 1.00 0.00 C ATOM 0 H THR A 10 1.793 2.387 -13.675 1.00 0.00 H new ATOM 0 HA THR A 10 3.294 0.418 -15.063 1.00 0.00 H new ATOM 0 HB THR A 10 0.906 1.550 -16.311 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.484 0.567 -14.577 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.003 -0.797 -16.278 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.609 -0.681 -17.038 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.452 -1.307 -15.380 1.00 0.00 H new ATOM 153 N LYS A 11 3.044 1.535 -17.595 1.00 0.00 N ATOM 154 CA LYS A 11 3.608 2.114 -18.811 1.00 0.00 C ATOM 155 C LYS A 11 2.906 3.399 -19.180 1.00 0.00 C ATOM 156 O LYS A 11 3.508 4.337 -19.718 1.00 0.00 O ATOM 157 CB LYS A 11 3.514 1.079 -19.966 1.00 0.00 C ATOM 158 CG LYS A 11 2.075 0.891 -20.508 1.00 0.00 C ATOM 159 CD LYS A 11 1.980 0.125 -21.830 1.00 0.00 C ATOM 160 CE LYS A 11 0.769 0.631 -22.624 1.00 0.00 C ATOM 161 NZ LYS A 11 1.044 0.512 -24.067 1.00 0.00 N ATOM 0 H LYS A 11 2.473 0.705 -17.752 1.00 0.00 H new ATOM 0 HA LYS A 11 4.655 2.357 -18.633 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.163 1.396 -20.782 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.890 0.118 -19.615 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.485 0.365 -19.757 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.621 1.873 -20.640 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.893 0.263 -22.410 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.883 -0.944 -21.638 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.118 0.053 -22.363 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.560 1.669 -22.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.223 0.855 -24.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.880 1.081 -24.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.223 -0.484 -24.305 1.00 0.00 H new ATOM 175 N SER A 12 1.621 3.475 -18.891 1.00 0.00 N ATOM 176 CA SER A 12 0.807 4.617 -19.304 1.00 0.00 C ATOM 177 C SER A 12 0.479 5.533 -18.149 1.00 0.00 C ATOM 178 O SER A 12 -0.531 6.256 -18.172 1.00 0.00 O ATOM 179 CB SER A 12 -0.482 4.133 -20.019 1.00 0.00 C ATOM 180 OG SER A 12 -1.331 3.357 -19.166 1.00 0.00 O ATOM 0 H SER A 12 1.111 2.761 -18.371 1.00 0.00 H new ATOM 0 HA SER A 12 1.398 5.202 -20.009 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.035 4.998 -20.386 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.207 3.538 -20.890 1.00 0.00 H new ATOM 0 HG SER A 12 -2.128 3.079 -19.663 1.00 0.00 H new ATOM 186 N GLY A 13 1.309 5.546 -17.123 1.00 0.00 N ATOM 187 CA GLY A 13 1.146 6.485 -16.014 1.00 0.00 C ATOM 188 C GLY A 13 1.191 5.775 -14.683 1.00 0.00 C ATOM 189 O GLY A 13 1.827 4.731 -14.519 1.00 0.00 O ATOM 0 H GLY A 13 2.107 4.918 -17.029 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.933 7.238 -16.054 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.197 7.011 -16.116 1.00 0.00 H new ATOM 193 N CYS A 14 0.512 6.343 -13.703 1.00 0.00 N ATOM 194 CA CYS A 14 0.553 5.834 -12.335 1.00 0.00 C ATOM 195 C CYS A 14 -0.823 5.425 -11.865 1.00 0.00 C ATOM 196 O CYS A 14 -1.821 6.119 -12.077 1.00 0.00 O ATOM 197 CB CYS A 14 1.192 6.907 -11.432 1.00 0.00 C ATOM 198 SG CYS A 14 2.771 6.330 -10.770 1.00 0.00 S ATOM 0 H CYS A 14 -0.081 7.164 -13.826 1.00 0.00 H new ATOM 0 HA CYS A 14 1.164 4.932 -12.289 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.344 7.824 -12.001 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.515 7.149 -10.612 1.00 0.00 H new ATOM 203 N SER A 15 -0.892 4.273 -11.223 1.00 0.00 N ATOM 204 CA SER A 15 -2.161 3.688 -10.800 1.00 0.00 C ATOM 205 C SER A 15 -2.012 2.975 -9.478 1.00 0.00 C ATOM 206 O SER A 15 -1.036 2.259 -9.230 1.00 0.00 O ATOM 207 CB SER A 15 -2.728 2.748 -11.894 1.00 0.00 C ATOM 208 OG SER A 15 -2.242 3.061 -13.204 1.00 0.00 O ATOM 0 H SER A 15 -0.075 3.714 -10.978 1.00 0.00 H new ATOM 0 HA SER A 15 -2.878 4.496 -10.657 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.467 1.718 -11.652 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.816 2.810 -11.891 1.00 0.00 H new ATOM 0 HG SER A 15 -2.629 2.438 -13.854 1.00 0.00 H new ATOM 214 N VAL A 16 -2.977 3.168 -8.600 1.00 0.00 N ATOM 215 CA VAL A 16 -2.910 2.634 -7.242 1.00 0.00 C ATOM 216 C VAL A 16 -3.606 1.299 -7.140 1.00 0.00 C ATOM 217 O VAL A 16 -4.836 1.201 -7.248 1.00 0.00 O ATOM 218 CB VAL A 16 -3.560 3.672 -6.238 1.00 0.00 C ATOM 219 CG1 VAL A 16 -3.547 3.213 -4.761 1.00 0.00 C ATOM 220 CG2 VAL A 16 -2.961 5.105 -6.235 1.00 0.00 C ATOM 0 H VAL A 16 -3.827 3.695 -8.800 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.863 2.478 -6.982 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.571 3.709 -6.644 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.010 3.979 -4.138 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.104 2.281 -4.665 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.518 3.055 -4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.491 5.719 -5.507 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.905 5.057 -5.970 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.066 5.546 -7.226 1.00 0.00 H new ATOM 230 N ASN A 17 -2.842 0.247 -6.918 1.00 0.00 N ATOM 231 CA ASN A 17 -3.419 -1.074 -6.666 1.00 0.00 C ATOM 232 C ASN A 17 -4.112 -1.098 -5.325 1.00 0.00 C ATOM 233 O ASN A 17 -3.477 -1.101 -4.264 1.00 0.00 O ATOM 234 CB ASN A 17 -2.307 -2.161 -6.733 1.00 0.00 C ATOM 235 CG ASN A 17 -2.672 -3.485 -7.413 1.00 0.00 C ATOM 236 OD1 ASN A 17 -2.219 -3.808 -8.501 1.00 0.00 O ATOM 237 ND2 ASN A 17 -3.484 -4.303 -6.799 1.00 0.00 N ATOM 0 H ASN A 17 -1.822 0.273 -6.905 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.161 -1.289 -7.435 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.449 -1.737 -7.255 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.985 -2.380 -5.715 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.730 -5.195 -7.228 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.872 -4.050 -5.890 1.00 0.00 H new ATOM 244 N TRP A 18 -5.431 -1.115 -5.346 1.00 0.00 N ATOM 245 CA TRP A 18 -6.237 -1.051 -4.126 1.00 0.00 C ATOM 246 C TRP A 18 -6.404 -2.385 -3.439 1.00 0.00 C ATOM 247 O TRP A 18 -7.403 -2.620 -2.733 1.00 0.00 O ATOM 248 CB TRP A 18 -7.642 -0.486 -4.498 1.00 0.00 C ATOM 249 CG TRP A 18 -7.679 1.039 -4.641 1.00 0.00 C ATOM 250 CD1 TRP A 18 -7.933 1.750 -5.832 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.381 1.990 -3.688 1.00 0.00 C ATOM 252 NE1 TRP A 18 -7.808 3.140 -5.642 1.00 0.00 N ATOM 253 CE2 TRP A 18 -7.464 3.263 -4.305 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.008 1.870 -2.324 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -7.188 4.428 -3.556 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -6.751 3.036 -1.603 1.00 0.00 C ATOM 257 CH2 TRP A 18 -6.859 4.298 -2.204 1.00 0.00 C ATOM 0 H TRP A 18 -5.980 -1.173 -6.204 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.711 -0.406 -3.422 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.968 -0.937 -5.435 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.358 -0.787 -3.733 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -8.191 1.286 -6.773 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.940 3.883 -6.328 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.925 0.900 -1.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -7.230 5.402 -4.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.464 2.965 -0.564 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.685 5.185 -1.612 1.00 0.00 H new ATOM 268 N GLY A 19 -5.470 -3.296 -3.619 1.00 0.00 N ATOM 269 CA GLY A 19 -5.459 -4.556 -2.872 1.00 0.00 C ATOM 270 C GLY A 19 -4.127 -4.718 -2.165 1.00 0.00 C ATOM 271 O GLY A 19 -4.042 -4.952 -0.957 1.00 0.00 O ATOM 0 H GLY A 19 -4.699 -3.194 -4.279 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.271 -4.566 -2.145 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.627 -5.393 -3.549 1.00 0.00 H new ATOM 275 N GLU A 20 -3.061 -4.575 -2.933 1.00 0.00 N ATOM 276 CA GLU A 20 -1.706 -4.570 -2.383 1.00 0.00 C ATOM 277 C GLU A 20 -1.459 -3.389 -1.467 1.00 0.00 C ATOM 278 O GLU A 20 -0.525 -3.382 -0.660 1.00 0.00 O ATOM 279 CB GLU A 20 -0.701 -4.568 -3.569 1.00 0.00 C ATOM 280 CG GLU A 20 -0.554 -5.887 -4.397 1.00 0.00 C ATOM 281 CD GLU A 20 0.854 -6.355 -4.775 1.00 0.00 C ATOM 282 OE1 GLU A 20 1.233 -6.461 -5.933 1.00 0.00 O ATOM 283 OE2 GLU A 20 1.642 -6.639 -3.701 1.00 0.00 O ATOM 0 H GLU A 20 -3.103 -4.460 -3.946 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.572 -5.461 -1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.992 -3.772 -4.254 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.282 -4.307 -3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.030 -6.689 -3.832 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.122 -5.766 -5.319 1.00 0.00 H new ATOM 291 N ALA A 21 -2.302 -2.381 -1.572 1.00 0.00 N ATOM 292 CA ALA A 21 -2.246 -1.222 -0.687 1.00 0.00 C ATOM 293 C ALA A 21 -2.869 -1.535 0.653 1.00 0.00 C ATOM 294 O ALA A 21 -2.383 -1.125 1.711 1.00 0.00 O ATOM 295 CB ALA A 21 -2.937 -0.051 -1.407 1.00 0.00 C ATOM 0 H ALA A 21 -3.045 -2.337 -2.269 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.214 -0.946 -0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.912 0.833 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.416 0.160 -2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.973 -0.315 -1.620 1.00 0.00 H new ATOM 301 N PHE A 22 -3.970 -2.265 0.623 1.00 0.00 N ATOM 302 CA PHE A 22 -4.629 -2.713 1.848 1.00 0.00 C ATOM 303 C PHE A 22 -3.690 -3.545 2.689 1.00 0.00 C ATOM 304 O PHE A 22 -3.640 -3.428 3.918 1.00 0.00 O ATOM 305 CB PHE A 22 -5.889 -3.566 1.509 1.00 0.00 C ATOM 306 CG PHE A 22 -6.766 -4.004 2.694 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.263 -4.850 3.686 1.00 0.00 C ATOM 308 CD2 PHE A 22 -8.076 -3.520 2.801 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.060 -5.207 4.771 1.00 0.00 C ATOM 310 CE2 PHE A 22 -8.870 -3.875 3.887 1.00 0.00 C ATOM 311 CZ PHE A 22 -8.363 -4.720 4.871 1.00 0.00 C ATOM 0 H PHE A 22 -4.431 -2.563 -0.236 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.925 -1.826 2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.510 -2.996 0.818 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.562 -4.460 0.979 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.254 -5.228 3.611 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.472 -2.868 2.037 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.669 -5.862 5.536 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -9.878 -3.496 3.967 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.980 -4.999 5.713 1.00 0.00 H new ATOM 321 N SER A 23 -2.918 -4.394 2.036 1.00 0.00 N ATOM 322 CA SER A 23 -1.891 -5.181 2.713 1.00 0.00 C ATOM 323 C SER A 23 -0.753 -4.304 3.179 1.00 0.00 C ATOM 324 O SER A 23 -0.149 -4.522 4.233 1.00 0.00 O ATOM 325 CB SER A 23 -1.390 -6.330 1.802 1.00 0.00 C ATOM 326 OG SER A 23 -0.280 -5.949 0.981 1.00 0.00 O ATOM 0 H SER A 23 -2.980 -4.560 1.032 1.00 0.00 H new ATOM 0 HA SER A 23 -2.337 -5.632 3.600 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.102 -7.179 2.422 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.209 -6.664 1.165 1.00 0.00 H new ATOM 0 HG SER A 23 -0.491 -5.115 0.512 1.00 0.00 H new ATOM 332 N ALA A 24 -0.445 -3.287 2.395 1.00 0.00 N ATOM 333 CA ALA A 24 0.562 -2.298 2.772 1.00 0.00 C ATOM 334 C ALA A 24 0.175 -1.588 4.047 1.00 0.00 C ATOM 335 O ALA A 24 1.013 -1.259 4.892 1.00 0.00 O ATOM 336 CB ALA A 24 0.742 -1.335 1.585 1.00 0.00 C ATOM 0 H ALA A 24 -0.878 -3.119 1.487 1.00 0.00 H new ATOM 0 HA ALA A 24 1.516 -2.780 2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.490 -0.583 1.837 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.071 -1.894 0.709 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.207 -0.845 1.367 1.00 0.00 H new ATOM 342 N GLY A 25 -1.112 -1.339 4.208 1.00 0.00 N ATOM 343 CA GLY A 25 -1.626 -0.663 5.394 1.00 0.00 C ATOM 344 C GLY A 25 -1.694 -1.594 6.580 1.00 0.00 C ATOM 345 O GLY A 25 -1.589 -1.177 7.741 1.00 0.00 O ATOM 0 H GLY A 25 -1.828 -1.596 3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.987 0.187 5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.619 -0.266 5.185 1.00 0.00 H new ATOM 349 N VAL A 26 -1.872 -2.875 6.319 1.00 0.00 N ATOM 350 CA VAL A 26 -1.839 -3.888 7.372 1.00 0.00 C ATOM 351 C VAL A 26 -0.471 -3.945 8.013 1.00 0.00 C ATOM 352 O VAL A 26 -0.300 -3.821 9.228 1.00 0.00 O ATOM 353 CB VAL A 26 -2.230 -5.296 6.769 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.206 -6.509 7.736 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.627 -5.328 6.105 1.00 0.00 C ATOM 0 H VAL A 26 -2.042 -3.246 5.384 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.561 -3.620 8.143 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.424 -5.407 6.044 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.494 -7.411 7.196 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.201 -6.633 8.139 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.906 -6.337 8.553 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.822 -6.327 5.716 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.387 -5.072 6.843 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.658 -4.608 5.287 1.00 0.00 H new ATOM 365 N HIS A 27 0.532 -4.156 7.172 1.00 0.00 N ATOM 366 CA HIS A 27 1.928 -4.118 7.597 1.00 0.00 C ATOM 367 C HIS A 27 2.200 -2.898 8.447 1.00 0.00 C ATOM 368 O HIS A 27 2.794 -2.972 9.526 1.00 0.00 O ATOM 369 CB HIS A 27 2.773 -4.070 6.313 1.00 0.00 C ATOM 370 CG HIS A 27 2.754 -5.366 5.557 1.00 0.00 C ATOM 371 ND1 HIS A 27 2.155 -6.549 5.982 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.360 -5.518 4.317 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.462 -7.347 4.942 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.171 -6.814 3.910 1.00 0.00 N ATOM 0 H HIS A 27 0.404 -4.358 6.180 1.00 0.00 H new ATOM 0 HA HIS A 27 2.172 -4.991 8.203 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.402 -3.273 5.669 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.802 -3.819 6.570 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.887 -4.751 3.769 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.154 -8.382 4.927 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.483 -7.265 3.050 1.00 0.00 H new ATOM 383 N ARG A 28 1.752 -1.752 7.969 1.00 0.00 N ATOM 384 CA ARG A 28 1.842 -0.509 8.729 1.00 0.00 C ATOM 385 C ARG A 28 1.139 -0.640 10.060 1.00 0.00 C ATOM 386 O ARG A 28 1.637 -0.222 11.108 1.00 0.00 O ATOM 387 CB ARG A 28 1.241 0.645 7.881 1.00 0.00 C ATOM 388 CG ARG A 28 2.093 1.941 7.838 1.00 0.00 C ATOM 389 CD ARG A 28 1.575 3.017 8.800 1.00 0.00 C ATOM 390 NE ARG A 28 2.717 3.503 9.616 1.00 0.00 N ATOM 391 CZ ARG A 28 2.667 4.492 10.498 1.00 0.00 C ATOM 392 NH1 ARG A 28 1.597 5.177 10.773 1.00 0.00 N ATOM 393 NH2 ARG A 28 3.754 4.789 11.117 1.00 0.00 N ATOM 0 H ARG A 28 1.318 -1.651 7.051 1.00 0.00 H new ATOM 0 HA ARG A 28 2.888 -0.286 8.942 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.097 0.289 6.861 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.255 0.890 8.275 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.126 1.701 8.089 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.095 2.337 6.822 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.129 3.841 8.243 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.796 2.608 9.443 1.00 0.00 H new ATOM 0 HE ARG A 28 3.615 3.037 9.487 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.720 4.966 10.297 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.634 5.925 11.465 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.610 4.270 10.921 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.760 5.543 11.804 1.00 0.00 H new ATOM 407 N LEU A 29 -0.039 -1.235 10.031 1.00 0.00 N ATOM 408 CA LEU A 29 -0.843 -1.439 11.233 1.00 0.00 C ATOM 409 C LEU A 29 -0.111 -2.299 12.235 1.00 0.00 C ATOM 410 O LEU A 29 -0.206 -2.106 13.452 1.00 0.00 O ATOM 411 CB LEU A 29 -2.224 -2.054 10.865 1.00 0.00 C ATOM 412 CG LEU A 29 -2.646 -3.389 11.534 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.702 -3.299 13.068 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.014 -3.837 10.995 1.00 0.00 C ATOM 0 H LEU A 29 -0.469 -1.592 9.178 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.017 -0.469 11.698 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.989 -1.312 11.096 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.242 -2.205 9.786 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.881 -4.123 11.282 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.003 -4.263 13.478 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.718 -3.032 13.453 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.425 -2.538 13.362 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.303 -4.775 11.470 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.760 -3.074 11.216 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.951 -3.981 9.916 1.00 0.00 H new ATOM 426 N ALA A 30 0.647 -3.259 11.739 1.00 0.00 N ATOM 427 CA ALA A 30 1.337 -4.219 12.597 1.00 0.00 C ATOM 428 C ALA A 30 2.821 -3.937 12.647 1.00 0.00 C ATOM 429 O ALA A 30 3.658 -4.841 12.709 1.00 0.00 O ATOM 430 CB ALA A 30 1.016 -5.628 12.071 1.00 0.00 C ATOM 0 H ALA A 30 0.804 -3.399 10.741 1.00 0.00 H new ATOM 0 HA ALA A 30 0.991 -4.136 13.627 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.517 -6.371 12.691 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.061 -5.793 12.106 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.364 -5.720 11.042 1.00 0.00 H new ATOM 436 N ASN A 31 3.165 -2.662 12.608 1.00 0.00 N ATOM 437 CA ASN A 31 4.561 -2.235 12.605 1.00 0.00 C ATOM 438 C ASN A 31 4.948 -1.632 13.934 1.00 0.00 C ATOM 439 O ASN A 31 6.077 -1.779 14.412 1.00 0.00 O ATOM 440 CB ASN A 31 4.788 -1.216 11.450 1.00 0.00 C ATOM 441 CG ASN A 31 6.084 -0.399 11.489 1.00 0.00 C ATOM 442 OD1 ASN A 31 6.192 0.624 12.148 1.00 0.00 O ATOM 443 ND2 ASN A 31 7.105 -0.807 10.785 1.00 0.00 N ATOM 0 H ASN A 31 2.493 -1.895 12.578 1.00 0.00 H new ATOM 0 HA ASN A 31 5.195 -3.107 12.444 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.759 -1.761 10.507 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.949 -0.520 11.442 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.975 -0.274 10.791 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.033 -1.659 10.229 1.00 0.00 H new