USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 hydrogens (2 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 23 SER OG : rot 140:sc= 0 USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.0155 K(o=-0.03,f=0.89) USER MOD Set 1.3: A 30 LYS NZ :NH3+ 180:sc= -0.014 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -112:sc= 0.0505 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.155) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.443) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.383 4.271 0.374 1.00 0.00 N ATOM 2 CA GLU A 1 24.131 4.170 -1.077 1.00 0.00 C ATOM 3 C GLU A 1 22.883 3.335 -1.388 1.00 0.00 C ATOM 4 O GLU A 1 22.399 2.577 -0.545 1.00 0.00 O ATOM 5 CB GLU A 1 25.372 3.657 -1.828 1.00 0.00 C ATOM 6 CG GLU A 1 25.752 2.208 -1.487 1.00 0.00 C ATOM 7 CD GLU A 1 26.986 1.766 -2.271 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.794 1.240 -3.390 1.00 0.00 O ATOM 9 OE2 GLU A 1 28.102 1.964 -1.743 1.00 0.00 O ATOM 0 H1 GLU A 1 24.228 5.251 0.686 1.00 0.00 H new ATOM 0 H2 GLU A 1 23.734 3.639 0.884 1.00 0.00 H new ATOM 0 H3 GLU A 1 25.365 3.995 0.576 1.00 0.00 H new ATOM 0 HA GLU A 1 23.928 5.177 -1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.192 3.732 -2.900 1.00 0.00 H new ATOM 0 HB3 GLU A 1 26.217 4.307 -1.600 1.00 0.00 H new ATOM 0 HG2 GLU A 1 25.946 2.121 -0.418 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.916 1.546 -1.714 1.00 0.00 H new ATOM 18 N CYS A 2 22.371 3.495 -2.616 1.00 0.00 N ATOM 19 CA CYS A 2 21.163 2.839 -3.097 1.00 0.00 C ATOM 20 C CYS A 2 21.337 1.320 -3.223 1.00 0.00 C ATOM 21 O CYS A 2 22.425 0.832 -3.536 1.00 0.00 O ATOM 22 CB CYS A 2 20.729 3.478 -4.422 1.00 0.00 C ATOM 23 SG CYS A 2 21.787 3.175 -5.862 1.00 0.00 S ATOM 0 H CYS A 2 22.802 4.101 -3.314 1.00 0.00 H new ATOM 0 HA CYS A 2 20.373 2.986 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.726 3.123 -4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.659 4.555 -4.273 1.00 0.00 H new ATOM 28 N LYS A 3 20.245 0.585 -2.968 1.00 0.00 N ATOM 29 CA LYS A 3 20.196 -0.871 -3.043 1.00 0.00 C ATOM 30 C LYS A 3 20.023 -1.327 -4.494 1.00 0.00 C ATOM 31 O LYS A 3 19.132 -0.856 -5.199 1.00 0.00 O ATOM 32 CB LYS A 3 19.045 -1.405 -2.174 1.00 0.00 C ATOM 33 CG LYS A 3 19.361 -1.415 -0.669 1.00 0.00 C ATOM 34 CD LYS A 3 20.386 -2.490 -0.283 1.00 0.00 C ATOM 35 CE LYS A 3 20.584 -2.514 1.232 1.00 0.00 C ATOM 36 NZ LYS A 3 21.567 -3.537 1.624 1.00 0.00 N ATOM 0 H LYS A 3 19.354 1.002 -2.698 1.00 0.00 H new ATOM 0 HA LYS A 3 21.137 -1.272 -2.666 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.158 -0.795 -2.346 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.801 -2.419 -2.492 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.740 -0.436 -0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.440 -1.581 -0.110 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.046 -3.467 -0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.336 -2.290 -0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.919 -1.534 1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.632 -2.714 1.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 21.681 -3.531 2.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.234 -4.474 1.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.481 -3.331 1.173 1.00 0.00 H new ATOM 50 N GLY A 4 20.870 -2.275 -4.917 1.00 0.00 N ATOM 51 CA GLY A 4 20.808 -2.902 -6.227 1.00 0.00 C ATOM 52 C GLY A 4 19.679 -3.931 -6.316 1.00 0.00 C ATOM 53 O GLY A 4 18.986 -4.207 -5.337 1.00 0.00 O ATOM 0 H GLY A 4 21.632 -2.629 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.662 -2.136 -6.989 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.760 -3.388 -6.442 1.00 0.00 H new ATOM 57 N PHE A 5 19.504 -4.486 -7.521 1.00 0.00 N ATOM 58 CA PHE A 5 18.463 -5.413 -7.895 1.00 0.00 C ATOM 59 C PHE A 5 18.529 -6.700 -7.067 1.00 0.00 C ATOM 60 O PHE A 5 19.578 -7.340 -6.978 1.00 0.00 O ATOM 61 CB PHE A 5 18.657 -5.688 -9.388 1.00 0.00 C ATOM 62 CG PHE A 5 17.709 -6.714 -9.949 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.319 -6.518 -9.844 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.224 -7.886 -10.532 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.444 -7.507 -10.313 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.347 -8.867 -11.011 1.00 0.00 C ATOM 67 CZ PHE A 5 15.964 -8.670 -10.895 1.00 0.00 C ATOM 0 H PHE A 5 20.131 -4.278 -8.299 1.00 0.00 H new ATOM 0 HA PHE A 5 17.476 -4.995 -7.700 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.534 -4.755 -9.938 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.680 -6.024 -9.555 1.00 0.00 H new ATOM 0 HD1 PHE A 5 15.930 -5.611 -9.405 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.292 -8.029 -10.610 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.376 -7.373 -10.226 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.733 -9.767 -11.466 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.288 -9.428 -11.261 1.00 0.00 H new ATOM 77 N GLY A 6 17.386 -7.060 -6.470 1.00 0.00 N ATOM 78 CA GLY A 6 17.215 -8.248 -5.652 1.00 0.00 C ATOM 79 C GLY A 6 17.909 -8.131 -4.295 1.00 0.00 C ATOM 80 O GLY A 6 18.444 -9.128 -3.811 1.00 0.00 O ATOM 0 H GLY A 6 16.532 -6.508 -6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.151 -8.429 -5.498 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.611 -9.112 -6.185 1.00 0.00 H new ATOM 84 N LYS A 7 17.878 -6.935 -3.683 1.00 0.00 N ATOM 85 CA LYS A 7 18.395 -6.679 -2.343 1.00 0.00 C ATOM 86 C LYS A 7 17.312 -6.049 -1.466 1.00 0.00 C ATOM 87 O LYS A 7 16.513 -5.236 -1.932 1.00 0.00 O ATOM 88 CB LYS A 7 19.641 -5.788 -2.389 1.00 0.00 C ATOM 89 CG LYS A 7 20.774 -6.389 -3.231 1.00 0.00 C ATOM 90 CD LYS A 7 22.059 -5.574 -3.047 1.00 0.00 C ATOM 91 CE LYS A 7 23.194 -6.119 -3.920 1.00 0.00 C ATOM 92 NZ LYS A 7 22.958 -5.864 -5.352 1.00 0.00 N ATOM 0 H LYS A 7 17.482 -6.105 -4.123 1.00 0.00 H new ATOM 0 HA LYS A 7 18.686 -7.634 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.370 -4.814 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.999 -5.621 -1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.946 -7.424 -2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.489 -6.400 -4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.870 -4.531 -3.302 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.360 -5.597 -2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 7 24.136 -5.659 -3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.296 -7.191 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 23.003 -6.761 -5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 22.019 -5.436 -5.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.686 -5.215 -5.714 1.00 0.00 H new ATOM 106 N SER A 8 17.311 -6.449 -0.187 1.00 0.00 N ATOM 107 CA SER A 8 16.316 -6.070 0.807 1.00 0.00 C ATOM 108 C SER A 8 16.322 -4.555 1.035 1.00 0.00 C ATOM 109 O SER A 8 17.371 -3.964 1.297 1.00 0.00 O ATOM 110 CB SER A 8 16.588 -6.832 2.109 1.00 0.00 C ATOM 111 OG SER A 8 15.579 -6.562 3.059 1.00 0.00 O ATOM 0 H SER A 8 18.030 -7.066 0.190 1.00 0.00 H new ATOM 0 HA SER A 8 15.323 -6.336 0.444 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.630 -7.903 1.909 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.560 -6.544 2.510 1.00 0.00 H new ATOM 0 HG SER A 8 15.766 -7.057 3.884 1.00 0.00 H new ATOM 117 N CYS A 9 15.135 -3.950 0.910 1.00 0.00 N ATOM 118 CA CYS A 9 14.927 -2.507 0.958 1.00 0.00 C ATOM 119 C CYS A 9 14.391 -2.038 2.315 1.00 0.00 C ATOM 120 O CYS A 9 13.991 -2.837 3.165 1.00 0.00 O ATOM 121 CB CYS A 9 13.949 -2.122 -0.160 1.00 0.00 C ATOM 122 SG CYS A 9 12.227 -2.615 0.149 1.00 0.00 S ATOM 0 H CYS A 9 14.270 -4.471 0.769 1.00 0.00 H new ATOM 0 HA CYS A 9 15.889 -2.015 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.985 -1.042 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.283 -2.578 -1.092 1.00 0.00 H new ATOM 127 N VAL A 10 14.320 -0.709 2.456 1.00 0.00 N ATOM 128 CA VAL A 10 13.426 -0.028 3.385 1.00 0.00 C ATOM 129 C VAL A 10 12.006 -0.168 2.812 1.00 0.00 C ATOM 130 O VAL A 10 11.829 0.151 1.634 1.00 0.00 O ATOM 131 CB VAL A 10 13.821 1.461 3.503 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.743 2.299 4.214 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.136 1.605 4.280 1.00 0.00 C ATOM 0 H VAL A 10 14.898 -0.068 1.913 1.00 0.00 H new ATOM 0 HA VAL A 10 13.485 -0.462 4.383 1.00 0.00 H new ATOM 0 HB VAL A 10 13.934 1.833 2.485 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.069 3.338 4.271 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.810 2.242 3.654 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.586 1.912 5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.401 2.660 4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.015 1.190 5.280 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.928 1.068 3.758 1.00 0.00 H new ATOM 143 N PRO A 11 11.009 -0.624 3.600 1.00 0.00 N ATOM 144 CA PRO A 11 9.630 -0.796 3.154 1.00 0.00 C ATOM 145 C PRO A 11 8.903 0.556 3.043 1.00 0.00 C ATOM 146 O PRO A 11 8.057 0.915 3.863 1.00 0.00 O ATOM 147 CB PRO A 11 9.000 -1.751 4.171 1.00 0.00 C ATOM 148 CG PRO A 11 9.735 -1.411 5.466 1.00 0.00 C ATOM 149 CD PRO A 11 11.146 -1.087 4.976 1.00 0.00 C ATOM 0 HA PRO A 11 9.562 -1.213 2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.926 -1.591 4.263 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.144 -2.794 3.888 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.280 -0.564 5.979 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.731 -2.247 6.165 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.607 -0.321 5.599 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.786 -1.967 5.027 1.00 0.00 H new ATOM 157 N GLY A 12 9.249 1.285 1.980 1.00 0.00 N ATOM 158 CA GLY A 12 8.658 2.553 1.582 1.00 0.00 C ATOM 159 C GLY A 12 9.342 3.159 0.351 1.00 0.00 C ATOM 160 O GLY A 12 9.175 4.355 0.113 1.00 0.00 O ATOM 0 H GLY A 12 9.988 0.986 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.599 2.406 1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.722 3.256 2.412 1.00 0.00 H new ATOM 164 N LYS A 13 10.082 2.346 -0.429 1.00 0.00 N ATOM 165 CA LYS A 13 10.832 2.728 -1.620 1.00 0.00 C ATOM 166 C LYS A 13 11.766 3.910 -1.325 1.00 0.00 C ATOM 167 O LYS A 13 11.658 4.968 -1.947 1.00 0.00 O ATOM 168 CB LYS A 13 9.874 2.968 -2.806 1.00 0.00 C ATOM 169 CG LYS A 13 9.031 1.733 -3.162 1.00 0.00 C ATOM 170 CD LYS A 13 7.999 2.080 -4.240 1.00 0.00 C ATOM 171 CE LYS A 13 7.192 0.835 -4.611 1.00 0.00 C ATOM 172 NZ LYS A 13 6.176 1.135 -5.632 1.00 0.00 N ATOM 0 H LYS A 13 10.171 1.351 -0.224 1.00 0.00 H new ATOM 0 HA LYS A 13 11.484 1.907 -1.918 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.209 3.797 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.454 3.268 -3.679 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.680 0.932 -3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.524 1.362 -2.271 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.331 2.862 -3.878 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.502 2.474 -5.123 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.864 0.061 -4.982 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.707 0.436 -3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.647 0.269 -5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.520 1.855 -5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.642 1.493 -6.490 1.00 0.00 H new ATOM 186 N ASN A 14 12.679 3.709 -0.360 1.00 0.00 N ATOM 187 CA ASN A 14 13.620 4.726 0.115 1.00 0.00 C ATOM 188 C ASN A 14 15.090 4.305 -0.047 1.00 0.00 C ATOM 189 O ASN A 14 15.972 5.016 0.437 1.00 0.00 O ATOM 190 CB ASN A 14 13.302 5.089 1.576 1.00 0.00 C ATOM 191 CG ASN A 14 11.852 5.524 1.797 1.00 0.00 C ATOM 192 OD1 ASN A 14 11.111 4.868 2.525 1.00 0.00 O ATOM 193 ND2 ASN A 14 11.446 6.637 1.177 1.00 0.00 N ATOM 0 H ASN A 14 12.782 2.814 0.119 1.00 0.00 H new ATOM 0 HA ASN A 14 13.491 5.609 -0.512 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.515 4.228 2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.966 5.892 1.895 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.490 6.970 1.301 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.093 7.153 0.581 1.00 0.00 H new ATOM 200 N GLU A 15 15.360 3.186 -0.740 1.00 0.00 N ATOM 201 CA GLU A 15 16.705 2.678 -0.995 1.00 0.00 C ATOM 202 C GLU A 15 16.950 2.451 -2.484 1.00 0.00 C ATOM 203 O GLU A 15 17.941 2.966 -2.992 1.00 0.00 O ATOM 204 CB GLU A 15 16.960 1.385 -0.209 1.00 0.00 C ATOM 205 CG GLU A 15 17.193 1.619 1.288 1.00 0.00 C ATOM 206 CD GLU A 15 18.477 2.406 1.563 1.00 0.00 C ATOM 207 OE1 GLU A 15 18.351 3.571 2.000 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.563 1.830 1.334 1.00 0.00 O ATOM 0 H GLU A 15 14.628 2.602 -1.144 1.00 0.00 H new ATOM 0 HA GLU A 15 17.407 3.438 -0.654 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.108 0.717 -0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.828 0.878 -0.630 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.343 2.159 1.705 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.243 0.658 1.800 1.00 0.00 H new ATOM 215 N CYS A 16 16.100 1.659 -3.159 1.00 0.00 N ATOM 216 CA CYS A 16 16.376 1.084 -4.474 1.00 0.00 C ATOM 217 C CYS A 16 16.773 2.144 -5.513 1.00 0.00 C ATOM 218 O CYS A 16 16.154 3.208 -5.581 1.00 0.00 O ATOM 219 CB CYS A 16 15.168 0.269 -4.943 1.00 0.00 C ATOM 220 SG CYS A 16 14.686 -1.100 -3.857 1.00 0.00 S ATOM 0 H CYS A 16 15.184 1.399 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 16 17.238 0.424 -4.375 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.317 0.942 -5.051 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.384 -0.133 -5.933 1.00 0.00 H new ATOM 225 N CYS A 17 17.830 1.846 -6.288 1.00 0.00 N ATOM 226 CA CYS A 17 18.491 2.760 -7.225 1.00 0.00 C ATOM 227 C CYS A 17 17.571 3.254 -8.354 1.00 0.00 C ATOM 228 O CYS A 17 16.433 2.807 -8.497 1.00 0.00 O ATOM 229 CB CYS A 17 19.731 2.076 -7.831 1.00 0.00 C ATOM 230 SG CYS A 17 21.003 1.479 -6.682 1.00 0.00 S ATOM 0 H CYS A 17 18.262 0.922 -6.275 1.00 0.00 H new ATOM 0 HA CYS A 17 18.779 3.640 -6.649 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.391 1.229 -8.426 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.201 2.780 -8.518 1.00 0.00 H new ATOM 235 N SER A 18 18.094 4.189 -9.160 1.00 0.00 N ATOM 236 CA SER A 18 17.441 4.723 -10.350 1.00 0.00 C ATOM 237 C SER A 18 17.369 3.638 -11.430 1.00 0.00 C ATOM 238 O SER A 18 18.383 3.275 -12.027 1.00 0.00 O ATOM 239 CB SER A 18 18.199 5.957 -10.856 1.00 0.00 C ATOM 240 OG SER A 18 18.146 7.002 -9.906 1.00 0.00 O ATOM 0 H SER A 18 19.011 4.603 -8.991 1.00 0.00 H new ATOM 0 HA SER A 18 16.425 5.029 -10.102 1.00 0.00 H new ATOM 0 HB2 SER A 18 19.238 5.694 -11.057 1.00 0.00 H new ATOM 0 HB3 SER A 18 17.767 6.294 -11.798 1.00 0.00 H new ATOM 0 HG SER A 18 18.637 7.779 -10.247 1.00 0.00 H new ATOM 246 N GLY A 19 16.153 3.118 -11.642 1.00 0.00 N ATOM 247 CA GLY A 19 15.842 1.994 -12.520 1.00 0.00 C ATOM 248 C GLY A 19 15.320 0.780 -11.742 1.00 0.00 C ATOM 249 O GLY A 19 15.199 -0.297 -12.323 1.00 0.00 O ATOM 0 H GLY A 19 15.323 3.491 -11.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.096 2.303 -13.252 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.736 1.711 -13.076 1.00 0.00 H new ATOM 253 N LEU A 20 15.012 0.962 -10.447 1.00 0.00 N ATOM 254 CA LEU A 20 14.505 -0.041 -9.521 1.00 0.00 C ATOM 255 C LEU A 20 13.382 0.563 -8.665 1.00 0.00 C ATOM 256 O LEU A 20 13.207 1.781 -8.600 1.00 0.00 O ATOM 257 CB LEU A 20 15.632 -0.553 -8.605 1.00 0.00 C ATOM 258 CG LEU A 20 16.846 -1.182 -9.309 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.961 -1.419 -8.287 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.501 -2.512 -9.988 1.00 0.00 C ATOM 0 H LEU A 20 15.120 1.873 -10.000 1.00 0.00 H new ATOM 0 HA LEU A 20 14.115 -0.879 -10.098 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.983 0.280 -7.995 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.211 -1.292 -7.923 1.00 0.00 H new ATOM 0 HG LEU A 20 17.171 -0.486 -10.083 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.822 -1.865 -8.785 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.252 -0.469 -7.839 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.603 -2.092 -7.508 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.391 -2.916 -10.471 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.141 -3.219 -9.241 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.725 -2.348 -10.736 1.00 0.00 H new ATOM 272 N THR A 21 12.623 -0.323 -8.008 1.00 0.00 N ATOM 273 CA THR A 21 11.478 -0.011 -7.161 1.00 0.00 C ATOM 274 C THR A 21 11.180 -1.240 -6.297 1.00 0.00 C ATOM 275 O THR A 21 11.079 -2.351 -6.821 1.00 0.00 O ATOM 276 CB THR A 21 10.267 0.419 -8.021 1.00 0.00 C ATOM 277 OG1 THR A 21 9.216 0.820 -7.171 1.00 0.00 O ATOM 278 CG2 THR A 21 9.722 -0.640 -8.994 1.00 0.00 C ATOM 0 H THR A 21 12.805 -1.325 -8.059 1.00 0.00 H new ATOM 0 HA THR A 21 11.698 0.832 -6.506 1.00 0.00 H new ATOM 0 HB THR A 21 10.643 1.229 -8.646 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.446 1.095 -7.711 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.875 -0.228 -9.543 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.505 -0.926 -9.696 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.399 -1.517 -8.433 1.00 0.00 H new ATOM 286 N CYS A 22 11.069 -1.054 -4.973 1.00 0.00 N ATOM 287 CA CYS A 22 10.894 -2.171 -4.059 1.00 0.00 C ATOM 288 C CYS A 22 9.489 -2.769 -4.172 1.00 0.00 C ATOM 289 O CYS A 22 8.496 -2.068 -3.974 1.00 0.00 O ATOM 290 CB CYS A 22 11.217 -1.770 -2.620 1.00 0.00 C ATOM 291 SG CYS A 22 11.549 -3.253 -1.646 1.00 0.00 S ATOM 0 H CYS A 22 11.098 -0.140 -4.521 1.00 0.00 H new ATOM 0 HA CYS A 22 11.604 -2.946 -4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.082 -1.107 -2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.383 -1.217 -2.189 1.00 0.00 H new ATOM 296 N SER A 23 9.433 -4.073 -4.481 1.00 0.00 N ATOM 297 CA SER A 23 8.224 -4.875 -4.597 1.00 0.00 C ATOM 298 C SER A 23 7.352 -4.770 -3.343 1.00 0.00 C ATOM 299 O SER A 23 7.855 -4.870 -2.226 1.00 0.00 O ATOM 300 CB SER A 23 8.644 -6.328 -4.833 1.00 0.00 C ATOM 301 OG SER A 23 7.519 -7.134 -5.109 1.00 0.00 O ATOM 0 H SER A 23 10.277 -4.616 -4.664 1.00 0.00 H new ATOM 0 HA SER A 23 7.625 -4.506 -5.430 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.346 -6.378 -5.665 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.164 -6.709 -3.954 1.00 0.00 H new ATOM 0 HG SER A 23 7.740 -7.773 -5.818 1.00 0.00 H new ATOM 307 N ASN A 24 6.040 -4.587 -3.543 1.00 0.00 N ATOM 308 CA ASN A 24 5.045 -4.578 -2.478 1.00 0.00 C ATOM 309 C ASN A 24 5.027 -5.925 -1.738 1.00 0.00 C ATOM 310 O ASN A 24 5.060 -5.943 -0.508 1.00 0.00 O ATOM 311 CB ASN A 24 3.673 -4.229 -3.080 1.00 0.00 C ATOM 312 CG ASN A 24 2.598 -4.057 -2.006 1.00 0.00 C ATOM 313 OD1 ASN A 24 2.014 -5.035 -1.542 1.00 0.00 O ATOM 314 ND2 ASN A 24 2.327 -2.809 -1.615 1.00 0.00 N ATOM 0 H ASN A 24 5.639 -4.439 -4.469 1.00 0.00 H new ATOM 0 HA ASN A 24 5.300 -3.820 -1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.756 -3.310 -3.659 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.371 -5.016 -3.772 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.613 -2.640 -0.907 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.834 -2.025 -2.025 1.00 0.00 H new ATOM 321 N LYS A 25 4.967 -7.035 -2.491 1.00 0.00 N ATOM 322 CA LYS A 25 4.896 -8.396 -1.975 1.00 0.00 C ATOM 323 C LYS A 25 6.238 -8.831 -1.369 1.00 0.00 C ATOM 324 O LYS A 25 6.295 -9.133 -0.177 1.00 0.00 O ATOM 325 CB LYS A 25 4.441 -9.330 -3.112 1.00 0.00 C ATOM 326 CG LYS A 25 4.220 -10.780 -2.648 1.00 0.00 C ATOM 327 CD LYS A 25 3.736 -11.650 -3.814 1.00 0.00 C ATOM 328 CE LYS A 25 3.650 -13.114 -3.378 1.00 0.00 C ATOM 329 NZ LYS A 25 3.227 -13.980 -4.490 1.00 0.00 N ATOM 0 H LYS A 25 4.967 -7.000 -3.510 1.00 0.00 H new ATOM 0 HA LYS A 25 4.168 -8.447 -1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.515 -8.947 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.188 -9.318 -3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.149 -11.185 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.487 -10.802 -1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.759 -11.306 -4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.419 -11.553 -4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.621 -13.443 -3.007 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.945 -13.209 -2.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.178 -14.966 -4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.290 -13.680 -4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.914 -13.907 -5.268 1.00 0.00 H new ATOM 343 N HIS A 26 7.293 -8.904 -2.196 1.00 0.00 N ATOM 344 CA HIS A 26 8.564 -9.542 -1.856 1.00 0.00 C ATOM 345 C HIS A 26 9.470 -8.673 -0.973 1.00 0.00 C ATOM 346 O HIS A 26 10.330 -9.219 -0.283 1.00 0.00 O ATOM 347 CB HIS A 26 9.286 -9.946 -3.149 1.00 0.00 C ATOM 348 CG HIS A 26 8.516 -10.972 -3.945 1.00 0.00 C ATOM 349 ND1 HIS A 26 8.515 -12.332 -3.733 1.00 0.00 N ATOM 350 CD2 HIS A 26 7.646 -10.727 -4.974 1.00 0.00 C ATOM 351 CE1 HIS A 26 7.671 -12.883 -4.623 1.00 0.00 C ATOM 352 NE2 HIS A 26 7.117 -11.945 -5.408 1.00 0.00 N ATOM 0 H HIS A 26 7.281 -8.512 -3.137 1.00 0.00 H new ATOM 0 HA HIS A 26 8.335 -10.425 -1.259 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.447 -9.060 -3.763 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.270 -10.346 -2.902 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.409 -9.755 -5.381 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.466 -13.941 -4.697 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.449 -12.091 -6.164 1.00 0.00 H new ATOM 360 N LYS A 27 9.282 -7.343 -1.002 1.00 0.00 N ATOM 361 CA LYS A 27 10.117 -6.338 -0.345 1.00 0.00 C ATOM 362 C LYS A 27 11.613 -6.548 -0.624 1.00 0.00 C ATOM 363 O LYS A 27 12.442 -6.587 0.286 1.00 0.00 O ATOM 364 CB LYS A 27 9.746 -6.194 1.145 1.00 0.00 C ATOM 365 CG LYS A 27 8.372 -5.536 1.365 1.00 0.00 C ATOM 366 CD LYS A 27 8.384 -4.031 1.053 1.00 0.00 C ATOM 367 CE LYS A 27 7.010 -3.416 1.318 1.00 0.00 C ATOM 368 NZ LYS A 27 7.000 -1.975 1.017 1.00 0.00 N ATOM 0 H LYS A 27 8.503 -6.925 -1.511 1.00 0.00 H new ATOM 0 HA LYS A 27 9.901 -5.367 -0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.749 -7.180 1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.510 -5.602 1.648 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.632 -6.029 0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.062 -5.687 2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.136 -3.533 1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.665 -3.872 0.012 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.260 -3.922 0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.734 -3.573 2.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.028 -1.671 0.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.360 -1.447 1.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.605 -1.788 0.192 1.00 0.00 H new ATOM 382 N TRP A 28 11.935 -6.608 -1.923 1.00 0.00 N ATOM 383 CA TRP A 28 13.271 -6.398 -2.460 1.00 0.00 C ATOM 384 C TRP A 28 13.182 -5.600 -3.769 1.00 0.00 C ATOM 385 O TRP A 28 12.116 -5.508 -4.380 1.00 0.00 O ATOM 386 CB TRP A 28 14.024 -7.732 -2.598 1.00 0.00 C ATOM 387 CG TRP A 28 13.602 -8.739 -3.632 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.518 -8.701 -4.441 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.293 -9.976 -3.985 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.491 -9.809 -5.255 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.570 -10.633 -5.025 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.473 -10.603 -3.529 1.00 0.00 C ATOM 393 CZ2 TRP A 28 13.997 -11.846 -5.586 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.913 -11.819 -4.086 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.178 -12.440 -5.112 1.00 0.00 C ATOM 0 H TRP A 28 11.245 -6.811 -2.646 1.00 0.00 H new ATOM 0 HA TRP A 28 13.861 -5.801 -1.765 1.00 0.00 H new ATOM 0 HB2 TRP A 28 15.070 -7.493 -2.788 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.981 -8.228 -1.628 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.779 -7.913 -4.447 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.762 -9.997 -5.944 1.00 0.00 H new ATOM 0 HE3 TRP A 28 16.048 -10.142 -2.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.425 -12.317 -6.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.821 -12.278 -3.723 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.521 -13.373 -5.535 1.00 0.00 H new ATOM 406 N CYS A 29 14.301 -4.995 -4.184 1.00 0.00 N ATOM 407 CA CYS A 29 14.365 -4.160 -5.379 1.00 0.00 C ATOM 408 C CYS A 29 14.063 -4.977 -6.640 1.00 0.00 C ATOM 409 O CYS A 29 14.593 -6.073 -6.820 1.00 0.00 O ATOM 410 CB CYS A 29 15.736 -3.490 -5.468 1.00 0.00 C ATOM 411 SG CYS A 29 16.189 -2.470 -4.036 1.00 0.00 S ATOM 0 H CYS A 29 15.192 -5.075 -3.693 1.00 0.00 H new ATOM 0 HA CYS A 29 13.602 -3.385 -5.307 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.493 -4.263 -5.598 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.761 -2.866 -6.361 1.00 0.00 H new ATOM 416 N LYS A 30 13.193 -4.430 -7.499 1.00 0.00 N ATOM 417 CA LYS A 30 12.808 -5.001 -8.787 1.00 0.00 C ATOM 418 C LYS A 30 12.793 -3.920 -9.865 1.00 0.00 C ATOM 419 O LYS A 30 12.563 -2.751 -9.574 1.00 0.00 O ATOM 420 CB LYS A 30 11.439 -5.688 -8.715 1.00 0.00 C ATOM 421 CG LYS A 30 11.463 -6.960 -7.870 1.00 0.00 C ATOM 422 CD LYS A 30 10.160 -7.736 -8.089 1.00 0.00 C ATOM 423 CE LYS A 30 10.223 -9.094 -7.398 1.00 0.00 C ATOM 424 NZ LYS A 30 9.064 -9.929 -7.747 1.00 0.00 N ATOM 0 H LYS A 30 12.723 -3.546 -7.305 1.00 0.00 H new ATOM 0 HA LYS A 30 13.550 -5.757 -9.046 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.710 -4.993 -8.298 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.106 -5.933 -9.724 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.318 -7.577 -8.145 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.577 -6.708 -6.816 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.319 -7.162 -7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.986 -7.872 -9.156 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.142 -9.607 -7.683 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.259 -8.953 -6.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.137 -10.845 -7.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.189 -9.450 -7.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.044 -10.083 -8.775 1.00 0.00 H new ATOM 438 N VAL A 31 13.046 -4.334 -11.112 1.00 0.00 N ATOM 439 CA VAL A 31 13.311 -3.446 -12.241 1.00 0.00 C ATOM 440 C VAL A 31 12.087 -2.585 -12.581 1.00 0.00 C ATOM 441 O VAL A 31 11.094 -3.083 -13.113 1.00 0.00 O ATOM 442 CB VAL A 31 13.829 -4.246 -13.458 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.234 -3.297 -14.596 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.052 -5.110 -13.103 1.00 0.00 C ATOM 0 H VAL A 31 13.072 -5.321 -11.366 1.00 0.00 H new ATOM 0 HA VAL A 31 14.101 -2.753 -11.951 1.00 0.00 H new ATOM 0 HB VAL A 31 13.011 -4.895 -13.771 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.596 -3.879 -15.444 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.370 -2.708 -14.903 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.024 -2.630 -14.250 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.382 -5.654 -13.988 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.860 -4.469 -12.749 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.782 -5.819 -12.321 1.00 0.00 H new ATOM 454 N LEU A 32 12.199 -1.279 -12.290 1.00 0.00 N ATOM 455 CA LEU A 32 11.297 -0.236 -12.764 1.00 0.00 C ATOM 456 C LEU A 32 11.509 -0.029 -14.265 1.00 0.00 C ATOM 457 O LEU A 32 10.584 -0.201 -15.057 1.00 0.00 O ATOM 458 CB LEU A 32 11.536 1.051 -11.949 1.00 0.00 C ATOM 459 CG LEU A 32 10.671 2.265 -12.343 1.00 0.00 C ATOM 460 CD1 LEU A 32 9.165 1.987 -12.218 1.00 0.00 C ATOM 461 CD2 LEU A 32 11.052 3.460 -11.456 1.00 0.00 C ATOM 0 H LEU A 32 12.947 -0.916 -11.699 1.00 0.00 H new ATOM 0 HA LEU A 32 10.257 -0.526 -12.619 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.360 0.830 -10.896 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.585 1.330 -12.045 1.00 0.00 H new ATOM 0 HG LEU A 32 10.867 2.484 -13.393 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.606 2.876 -12.508 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.893 1.158 -12.871 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.927 1.729 -11.186 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.445 4.323 -11.728 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.876 3.208 -10.410 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.106 3.698 -11.599 1.00 0.00 H new ATOM 473 N LEU A 33 12.746 0.333 -14.619 1.00 0.00 N ATOM 474 CA LEU A 33 13.228 0.560 -15.977 1.00 0.00 C ATOM 475 C LEU A 33 14.623 -0.056 -16.120 1.00 0.00 C ATOM 476 O LEU A 33 15.544 0.283 -15.379 1.00 0.00 O ATOM 477 CB LEU A 33 13.267 2.069 -16.290 1.00 0.00 C ATOM 478 CG LEU A 33 11.885 2.735 -16.464 1.00 0.00 C ATOM 479 CD1 LEU A 33 12.057 4.259 -16.554 1.00 0.00 C ATOM 480 CD2 LEU A 33 11.142 2.231 -17.713 1.00 0.00 C ATOM 0 H LEU A 33 13.476 0.483 -13.923 1.00 0.00 H new ATOM 0 HA LEU A 33 12.550 0.088 -16.688 1.00 0.00 H new ATOM 0 HB2 LEU A 33 13.800 2.578 -15.487 1.00 0.00 H new ATOM 0 HB3 LEU A 33 13.844 2.221 -17.202 1.00 0.00 H new ATOM 0 HG LEU A 33 11.284 2.468 -15.595 1.00 0.00 H new ATOM 0 HD11 LEU A 33 11.081 4.729 -16.677 1.00 0.00 H new ATOM 0 HD12 LEU A 33 12.524 4.627 -15.641 1.00 0.00 H new ATOM 0 HD13 LEU A 33 12.688 4.504 -17.408 1.00 0.00 H new ATOM 0 HD21 LEU A 33 10.176 2.731 -17.788 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.734 2.450 -18.602 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.988 1.155 -17.635 1.00 0.00 H new HETATM 492 N NH2 A 34 14.784 -0.966 -17.085 1.00 0.00 N TER 495 NH2 A 34