USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc=-0.00777 USER MOD Set 1.2: A 30 ASN : amide:sc= -0.322 X(o=-0.33,f=-0.23) USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0317) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -1:sc= 0.757! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -145:sc=-0.00544 (180deg=-1.02) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= -0.676 (180deg=-0.892) USER MOD Single : A 16 ASN : amide:sc= -0.0986 K(o=-0.099,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.91 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.617 F(o=-2.3,f=-0.62) USER MOD Single : A 25 ASN : amide:sc= -0.876 K(o=-0.88,f=-3.9!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.38 F(o=-2.6!,f=-1.4) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 50:sc= 0.463 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.564 -28.193 -6.349 1.00 0.00 N ATOM 2 CA GLY A 1 -6.741 -28.717 -5.680 1.00 0.00 C ATOM 3 C GLY A 1 -6.903 -28.166 -4.277 1.00 0.00 C ATOM 4 O GLY A 1 -7.247 -28.900 -3.350 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.450 -28.662 -7.270 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.674 -27.169 -6.493 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.723 -28.372 -5.763 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.627 -28.475 -6.267 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.676 -29.804 -5.635 1.00 0.00 H new ATOM 8 N SER A 2 -6.655 -26.870 -4.120 1.00 0.00 N ATOM 9 CA SER A 2 -6.770 -26.222 -2.819 1.00 0.00 C ATOM 10 C SER A 2 -7.471 -24.873 -2.944 1.00 0.00 C ATOM 11 O SER A 2 -6.914 -23.919 -3.487 1.00 0.00 O ATOM 12 CB SER A 2 -5.386 -26.034 -2.194 1.00 0.00 C ATOM 13 OG SER A 2 -5.464 -26.003 -0.780 1.00 0.00 O ATOM 0 H SER A 2 -6.373 -26.248 -4.878 1.00 0.00 H new ATOM 0 HA SER A 2 -7.368 -26.865 -2.173 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.729 -26.845 -2.507 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.943 -25.107 -2.557 1.00 0.00 H new ATOM 0 HG SER A 2 -4.566 -25.884 -0.405 1.00 0.00 H new ATOM 19 N SER A 3 -8.698 -24.801 -2.437 1.00 0.00 N ATOM 20 CA SER A 3 -9.479 -23.571 -2.494 1.00 0.00 C ATOM 21 C SER A 3 -10.651 -23.625 -1.520 1.00 0.00 C ATOM 22 O SER A 3 -11.532 -24.475 -1.638 1.00 0.00 O ATOM 23 CB SER A 3 -9.993 -23.335 -3.916 1.00 0.00 C ATOM 24 OG SER A 3 -11.119 -24.149 -4.193 1.00 0.00 O ATOM 0 H SER A 3 -9.173 -25.581 -1.982 1.00 0.00 H new ATOM 0 HA SER A 3 -8.830 -22.744 -2.207 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.260 -22.285 -4.040 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.200 -23.549 -4.633 1.00 0.00 H new ATOM 0 HG SER A 3 -11.316 -24.711 -3.415 1.00 0.00 H new ATOM 30 N GLY A 4 -10.654 -22.710 -0.555 1.00 0.00 N ATOM 31 CA GLY A 4 -11.722 -22.670 0.427 1.00 0.00 C ATOM 32 C GLY A 4 -11.551 -21.541 1.423 1.00 0.00 C ATOM 33 O GLY A 4 -12.486 -20.781 1.677 1.00 0.00 O ATOM 0 H GLY A 4 -9.936 -21.996 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.678 -22.557 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.756 -23.620 0.961 1.00 0.00 H new ATOM 37 N SER A 5 -10.355 -21.430 1.991 1.00 0.00 N ATOM 38 CA SER A 5 -10.066 -20.389 2.970 1.00 0.00 C ATOM 39 C SER A 5 -10.482 -19.018 2.444 1.00 0.00 C ATOM 40 O SER A 5 -10.041 -18.591 1.377 1.00 0.00 O ATOM 41 CB SER A 5 -8.576 -20.384 3.318 1.00 0.00 C ATOM 42 OG SER A 5 -8.195 -21.598 3.942 1.00 0.00 O ATOM 0 H SER A 5 -9.570 -22.049 1.790 1.00 0.00 H new ATOM 0 HA SER A 5 -10.641 -20.603 3.871 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.988 -20.237 2.412 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.357 -19.546 3.980 1.00 0.00 H new ATOM 0 HG SER A 5 -7.238 -21.571 4.153 1.00 0.00 H new ATOM 48 N SER A 6 -11.333 -18.334 3.201 1.00 0.00 N ATOM 49 CA SER A 6 -11.812 -17.013 2.810 1.00 0.00 C ATOM 50 C SER A 6 -10.649 -16.107 2.420 1.00 0.00 C ATOM 51 O SER A 6 -10.651 -15.499 1.351 1.00 0.00 O ATOM 52 CB SER A 6 -12.609 -16.378 3.951 1.00 0.00 C ATOM 53 OG SER A 6 -13.145 -15.125 3.563 1.00 0.00 O ATOM 0 H SER A 6 -11.705 -18.672 4.088 1.00 0.00 H new ATOM 0 HA SER A 6 -12.463 -17.131 1.944 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.417 -17.046 4.250 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.965 -16.248 4.820 1.00 0.00 H new ATOM 0 HG SER A 6 -13.651 -14.741 4.309 1.00 0.00 H new ATOM 59 N GLY A 7 -9.654 -16.021 3.299 1.00 0.00 N ATOM 60 CA GLY A 7 -8.497 -15.187 3.030 1.00 0.00 C ATOM 61 C GLY A 7 -8.154 -14.278 4.194 1.00 0.00 C ATOM 62 O GLY A 7 -8.954 -13.426 4.581 1.00 0.00 O ATOM 0 H GLY A 7 -9.629 -16.514 4.192 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.640 -15.822 2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.688 -14.581 2.144 1.00 0.00 H new ATOM 66 N SER A 8 -6.963 -14.461 4.754 1.00 0.00 N ATOM 67 CA SER A 8 -6.519 -13.654 5.885 1.00 0.00 C ATOM 68 C SER A 8 -5.360 -12.747 5.483 1.00 0.00 C ATOM 69 O SER A 8 -4.385 -12.602 6.219 1.00 0.00 O ATOM 70 CB SER A 8 -6.095 -14.556 7.047 1.00 0.00 C ATOM 71 OG SER A 8 -7.215 -14.948 7.822 1.00 0.00 O ATOM 0 H SER A 8 -6.288 -15.160 4.444 1.00 0.00 H new ATOM 0 HA SER A 8 -7.354 -13.030 6.204 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.589 -15.440 6.659 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.378 -14.030 7.678 1.00 0.00 H new ATOM 0 HG SER A 8 -6.919 -15.525 8.557 1.00 0.00 H new ATOM 77 N GLY A 9 -5.475 -12.136 4.307 1.00 0.00 N ATOM 78 CA GLY A 9 -4.432 -11.250 3.826 1.00 0.00 C ATOM 79 C GLY A 9 -4.402 -11.157 2.313 1.00 0.00 C ATOM 80 O GLY A 9 -3.403 -11.502 1.684 1.00 0.00 O ATOM 0 H GLY A 9 -6.272 -12.239 3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.583 -10.255 4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.465 -11.604 4.184 1.00 0.00 H new ATOM 84 N GLU A 10 -5.502 -10.691 1.729 1.00 0.00 N ATOM 85 CA GLU A 10 -5.597 -10.557 0.280 1.00 0.00 C ATOM 86 C GLU A 10 -6.035 -9.147 -0.108 1.00 0.00 C ATOM 87 O GLU A 10 -7.224 -8.880 -0.285 1.00 0.00 O ATOM 88 CB GLU A 10 -6.582 -11.582 -0.286 1.00 0.00 C ATOM 89 CG GLU A 10 -6.295 -11.972 -1.726 1.00 0.00 C ATOM 90 CD GLU A 10 -7.434 -12.747 -2.359 1.00 0.00 C ATOM 91 OE1 GLU A 10 -7.481 -13.983 -2.183 1.00 0.00 O ATOM 92 OE2 GLU A 10 -8.278 -12.118 -3.030 1.00 0.00 O ATOM 0 H GLU A 10 -6.338 -10.401 2.236 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.609 -10.742 -0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.559 -12.477 0.335 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.592 -11.176 -0.223 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.104 -11.072 -2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.387 -12.574 -1.761 1.00 0.00 H new ATOM 99 N LYS A 11 -5.065 -8.248 -0.237 1.00 0.00 N ATOM 100 CA LYS A 11 -5.348 -6.865 -0.605 1.00 0.00 C ATOM 101 C LYS A 11 -4.595 -6.475 -1.872 1.00 0.00 C ATOM 102 O LYS A 11 -3.517 -6.992 -2.167 1.00 0.00 O ATOM 103 CB LYS A 11 -4.964 -5.924 0.539 1.00 0.00 C ATOM 104 CG LYS A 11 -5.800 -6.118 1.793 1.00 0.00 C ATOM 105 CD LYS A 11 -5.270 -7.259 2.645 1.00 0.00 C ATOM 106 CE LYS A 11 -4.187 -6.784 3.602 1.00 0.00 C ATOM 107 NZ LYS A 11 -4.122 -7.627 4.828 1.00 0.00 N ATOM 0 H LYS A 11 -4.076 -8.452 -0.092 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.417 -6.777 -0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.913 -6.076 0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.066 -4.893 0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.802 -5.197 2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.834 -6.321 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.089 -7.702 3.212 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.869 -8.041 2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.222 -6.803 3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.379 -5.749 3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.876 -7.033 5.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.046 -8.075 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.398 -8.363 4.705 1.00 0.00 H new ATOM 121 N PRO A 12 -5.173 -5.540 -2.641 1.00 0.00 N ATOM 122 CA PRO A 12 -4.573 -5.058 -3.888 1.00 0.00 C ATOM 123 C PRO A 12 -3.321 -4.223 -3.644 1.00 0.00 C ATOM 124 O PRO A 12 -2.574 -3.920 -4.575 1.00 0.00 O ATOM 125 CB PRO A 12 -5.678 -4.196 -4.504 1.00 0.00 C ATOM 126 CG PRO A 12 -6.504 -3.754 -3.346 1.00 0.00 C ATOM 127 CD PRO A 12 -6.458 -4.880 -2.350 1.00 0.00 C ATOM 0 HA PRO A 12 -4.247 -5.879 -4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.262 -3.344 -5.042 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.272 -4.765 -5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.109 -2.834 -2.914 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.529 -3.547 -3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.498 -4.512 -1.325 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.298 -5.563 -2.476 1.00 0.00 H new ATOM 135 N TYR A 13 -3.097 -3.854 -2.388 1.00 0.00 N ATOM 136 CA TYR A 13 -1.935 -3.052 -2.022 1.00 0.00 C ATOM 137 C TYR A 13 -0.724 -3.939 -1.752 1.00 0.00 C ATOM 138 O TYR A 13 -0.472 -4.337 -0.615 1.00 0.00 O ATOM 139 CB TYR A 13 -2.244 -2.202 -0.788 1.00 0.00 C ATOM 140 CG TYR A 13 -3.193 -1.058 -1.063 1.00 0.00 C ATOM 141 CD1 TYR A 13 -3.995 -1.052 -2.198 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.288 0.018 -0.189 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.863 -0.008 -2.454 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.154 1.065 -0.437 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.939 1.048 -1.570 1.00 0.00 C ATOM 146 OH TYR A 13 -5.802 2.090 -1.821 1.00 0.00 O ATOM 0 H TYR A 13 -3.705 -4.097 -1.606 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.701 -2.394 -2.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.672 -2.841 -0.015 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.311 -1.802 -0.390 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.939 -1.878 -2.892 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.674 0.036 0.699 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.479 -0.019 -3.341 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.216 1.893 0.254 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.734 2.751 -1.101 1.00 0.00 H new ATOM 156 N LYS A 14 0.024 -4.245 -2.807 1.00 0.00 N ATOM 157 CA LYS A 14 1.211 -5.083 -2.687 1.00 0.00 C ATOM 158 C LYS A 14 2.461 -4.321 -3.115 1.00 0.00 C ATOM 159 O LYS A 14 2.383 -3.361 -3.883 1.00 0.00 O ATOM 160 CB LYS A 14 1.056 -6.347 -3.535 1.00 0.00 C ATOM 161 CG LYS A 14 2.271 -7.258 -3.498 1.00 0.00 C ATOM 162 CD LYS A 14 1.991 -8.590 -4.173 1.00 0.00 C ATOM 163 CE LYS A 14 3.176 -9.536 -4.053 1.00 0.00 C ATOM 164 NZ LYS A 14 3.264 -10.145 -2.697 1.00 0.00 N ATOM 0 H LYS A 14 -0.171 -3.925 -3.756 1.00 0.00 H new ATOM 0 HA LYS A 14 1.320 -5.366 -1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.185 -6.903 -3.188 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.859 -6.059 -4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.109 -6.768 -3.993 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.567 -7.429 -2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.111 -9.049 -3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.761 -8.424 -5.226 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.088 -10.325 -4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.097 -8.994 -4.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.998 -10.882 -2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.508 -9.411 -2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.348 -10.568 -2.446 1.00 0.00 H new ATOM 178 N CYS A 15 3.613 -4.754 -2.615 1.00 0.00 N ATOM 179 CA CYS A 15 4.880 -4.114 -2.946 1.00 0.00 C ATOM 180 C CYS A 15 5.488 -4.729 -4.203 1.00 0.00 C ATOM 181 O CYS A 15 5.297 -5.912 -4.483 1.00 0.00 O ATOM 182 CB CYS A 15 5.860 -4.240 -1.778 1.00 0.00 C ATOM 183 SG CYS A 15 7.517 -3.564 -2.121 1.00 0.00 S ATOM 0 H CYS A 15 3.695 -5.547 -1.978 1.00 0.00 H new ATOM 0 HA CYS A 15 4.686 -3.058 -3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.443 -3.728 -0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.957 -5.292 -1.511 1.00 0.00 H new ATOM 188 N ASN A 16 6.222 -3.917 -4.958 1.00 0.00 N ATOM 189 CA ASN A 16 6.858 -4.381 -6.185 1.00 0.00 C ATOM 190 C ASN A 16 8.377 -4.383 -6.043 1.00 0.00 C ATOM 191 O ASN A 16 9.100 -4.115 -7.003 1.00 0.00 O ATOM 192 CB ASN A 16 6.446 -3.496 -7.364 1.00 0.00 C ATOM 193 CG ASN A 16 6.605 -4.199 -8.698 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.674 -5.427 -8.761 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.664 -3.422 -9.773 1.00 0.00 N ATOM 0 H ASN A 16 6.391 -2.935 -4.741 1.00 0.00 H new ATOM 0 HA ASN A 16 6.527 -5.402 -6.373 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.407 -3.190 -7.239 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.049 -2.588 -7.361 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.771 -3.838 -10.698 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.603 -2.409 -9.674 1.00 0.00 H new ATOM 202 N GLU A 17 8.853 -4.687 -4.840 1.00 0.00 N ATOM 203 CA GLU A 17 10.287 -4.723 -4.574 1.00 0.00 C ATOM 204 C GLU A 17 10.669 -5.999 -3.829 1.00 0.00 C ATOM 205 O GLU A 17 11.762 -6.536 -4.015 1.00 0.00 O ATOM 206 CB GLU A 17 10.708 -3.498 -3.759 1.00 0.00 C ATOM 207 CG GLU A 17 11.128 -2.314 -4.613 1.00 0.00 C ATOM 208 CD GLU A 17 12.541 -2.451 -5.146 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.963 -3.595 -5.418 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.224 -1.416 -5.290 1.00 0.00 O ATOM 0 H GLU A 17 8.268 -4.912 -4.035 1.00 0.00 H new ATOM 0 HA GLU A 17 10.809 -4.710 -5.531 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.880 -3.197 -3.117 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.534 -3.774 -3.104 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.437 -2.211 -5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.053 -1.401 -4.023 1.00 0.00 H new ATOM 217 N CYS A 18 9.762 -6.479 -2.985 1.00 0.00 N ATOM 218 CA CYS A 18 10.003 -7.690 -2.210 1.00 0.00 C ATOM 219 C CYS A 18 8.807 -8.635 -2.292 1.00 0.00 C ATOM 220 O CYS A 18 8.968 -9.851 -2.384 1.00 0.00 O ATOM 221 CB CYS A 18 10.290 -7.338 -0.749 1.00 0.00 C ATOM 222 SG CYS A 18 8.900 -6.530 0.108 1.00 0.00 S ATOM 0 H CYS A 18 8.853 -6.047 -2.820 1.00 0.00 H new ATOM 0 HA CYS A 18 10.872 -8.194 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.554 -8.249 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.159 -6.681 -0.709 1.00 0.00 H new ATOM 227 N GLY A 19 7.606 -8.065 -2.257 1.00 0.00 N ATOM 228 CA GLY A 19 6.401 -8.869 -2.328 1.00 0.00 C ATOM 229 C GLY A 19 5.569 -8.781 -1.064 1.00 0.00 C ATOM 230 O GLY A 19 4.834 -9.710 -0.729 1.00 0.00 O ATOM 0 H GLY A 19 7.447 -7.060 -2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.801 -8.544 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.672 -9.909 -2.509 1.00 0.00 H new ATOM 234 N LYS A 20 5.686 -7.662 -0.357 1.00 0.00 N ATOM 235 CA LYS A 20 4.940 -7.455 0.878 1.00 0.00 C ATOM 236 C LYS A 20 3.490 -7.088 0.583 1.00 0.00 C ATOM 237 O LYS A 20 3.167 -6.618 -0.508 1.00 0.00 O ATOM 238 CB LYS A 20 5.596 -6.354 1.715 1.00 0.00 C ATOM 239 CG LYS A 20 5.403 -6.531 3.211 1.00 0.00 C ATOM 240 CD LYS A 20 6.526 -7.351 3.825 1.00 0.00 C ATOM 241 CE LYS A 20 6.161 -7.841 5.218 1.00 0.00 C ATOM 242 NZ LYS A 20 7.276 -8.601 5.848 1.00 0.00 N ATOM 0 H LYS A 20 6.291 -6.884 -0.619 1.00 0.00 H new ATOM 0 HA LYS A 20 4.952 -8.388 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.663 -6.329 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.187 -5.389 1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.360 -5.554 3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.448 -7.021 3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.747 -8.205 3.184 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.432 -6.748 3.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.902 -6.989 5.846 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.276 -8.475 5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.988 -8.918 6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.507 -9.428 5.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.113 -7.988 5.927 1.00 0.00 H new ATOM 256 N VAL A 21 2.618 -7.305 1.563 1.00 0.00 N ATOM 257 CA VAL A 21 1.202 -6.995 1.409 1.00 0.00 C ATOM 258 C VAL A 21 0.687 -6.178 2.588 1.00 0.00 C ATOM 259 O VAL A 21 1.124 -6.363 3.724 1.00 0.00 O ATOM 260 CB VAL A 21 0.357 -8.277 1.279 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.117 -7.932 1.128 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.840 -9.116 0.105 1.00 0.00 C ATOM 0 H VAL A 21 2.868 -7.694 2.472 1.00 0.00 H new ATOM 0 HA VAL A 21 1.104 -6.410 0.495 1.00 0.00 H new ATOM 0 HB VAL A 21 0.476 -8.864 2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.698 -8.850 1.038 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.452 -7.375 2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.259 -7.323 0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.232 -10.018 0.028 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.752 -8.539 -0.815 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.883 -9.393 0.261 1.00 0.00 H new ATOM 272 N PHE A 22 -0.246 -5.272 2.311 1.00 0.00 N ATOM 273 CA PHE A 22 -0.821 -4.425 3.349 1.00 0.00 C ATOM 274 C PHE A 22 -2.280 -4.101 3.040 1.00 0.00 C ATOM 275 O PHE A 22 -2.814 -4.508 2.008 1.00 0.00 O ATOM 276 CB PHE A 22 -0.017 -3.130 3.483 1.00 0.00 C ATOM 277 CG PHE A 22 1.459 -3.316 3.277 1.00 0.00 C ATOM 278 CD1 PHE A 22 1.979 -3.477 2.003 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.327 -3.331 4.357 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.337 -3.648 1.809 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.685 -3.502 4.170 1.00 0.00 C ATOM 282 CZ PHE A 22 4.191 -3.662 2.894 1.00 0.00 C ATOM 0 H PHE A 22 -0.619 -5.106 1.376 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.780 -4.970 4.292 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.388 -2.405 2.759 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.187 -2.707 4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.315 -3.469 1.151 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.937 -3.208 5.357 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.729 -3.770 0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.351 -3.511 5.020 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.252 -3.798 2.746 1.00 0.00 H new ATOM 292 N THR A 23 -2.921 -3.366 3.944 1.00 0.00 N ATOM 293 CA THR A 23 -4.318 -2.989 3.771 1.00 0.00 C ATOM 294 C THR A 23 -4.444 -1.534 3.335 1.00 0.00 C ATOM 295 O THR A 23 -5.004 -1.240 2.279 1.00 0.00 O ATOM 296 CB THR A 23 -5.121 -3.196 5.069 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.766 -4.446 5.671 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.616 -3.168 4.791 1.00 0.00 C ATOM 0 H THR A 23 -2.494 -3.020 4.803 1.00 0.00 H new ATOM 0 HA THR A 23 -4.726 -3.635 2.994 1.00 0.00 H new ATOM 0 HB THR A 23 -4.879 -2.382 5.753 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.280 -4.569 6.496 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.162 -3.316 5.723 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.888 -2.204 4.360 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.871 -3.963 4.091 1.00 0.00 H new ATOM 306 N GLN A 24 -3.920 -0.628 4.154 1.00 0.00 N ATOM 307 CA GLN A 24 -3.975 0.797 3.852 1.00 0.00 C ATOM 308 C GLN A 24 -2.764 1.227 3.031 1.00 0.00 C ATOM 309 O GLN A 24 -1.660 0.718 3.222 1.00 0.00 O ATOM 310 CB GLN A 24 -4.045 1.612 5.144 1.00 0.00 C ATOM 311 CG GLN A 24 -5.464 1.873 5.623 1.00 0.00 C ATOM 312 CD GLN A 24 -6.349 0.646 5.521 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.009 -0.394 6.274 1.00 0.00 O flip ATOM 314 NE2 GLN A 24 -7.328 0.633 4.775 1.00 0.00 N flip ATOM 0 H GLN A 24 -3.453 -0.856 5.032 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.874 0.983 3.264 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.498 1.086 5.926 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.541 2.566 4.990 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.437 2.212 6.659 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.899 2.680 5.034 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.553 1.455 4.214 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.915 -0.199 4.718 1.00 0.00 H new ATOM 323 N ASN A 25 -2.978 2.167 2.116 1.00 0.00 N ATOM 324 CA ASN A 25 -1.903 2.664 1.265 1.00 0.00 C ATOM 325 C ASN A 25 -0.732 3.165 2.105 1.00 0.00 C ATOM 326 O ASN A 25 0.415 2.780 1.880 1.00 0.00 O ATOM 327 CB ASN A 25 -2.417 3.789 0.364 1.00 0.00 C ATOM 328 CG ASN A 25 -1.291 4.565 -0.292 1.00 0.00 C ATOM 329 OD1 ASN A 25 -0.164 4.079 -0.392 1.00 0.00 O ATOM 330 ND2 ASN A 25 -1.592 5.777 -0.742 1.00 0.00 N ATOM 0 H ASN A 25 -3.886 2.600 1.945 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.554 1.840 0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.061 3.367 -0.407 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.030 4.471 0.953 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.875 6.346 -1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.540 6.139 -0.637 1.00 0.00 H new ATOM 337 N SER A 26 -1.030 4.025 3.073 1.00 0.00 N ATOM 338 CA SER A 26 -0.002 4.582 3.945 1.00 0.00 C ATOM 339 C SER A 26 0.949 3.491 4.427 1.00 0.00 C ATOM 340 O SER A 26 2.169 3.659 4.401 1.00 0.00 O ATOM 341 CB SER A 26 -0.645 5.281 5.144 1.00 0.00 C ATOM 342 OG SER A 26 0.332 5.652 6.101 1.00 0.00 O ATOM 0 H SER A 26 -1.975 4.352 3.274 1.00 0.00 H new ATOM 0 HA SER A 26 0.570 5.312 3.372 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.183 6.167 4.807 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.378 4.619 5.605 1.00 0.00 H new ATOM 0 HG SER A 26 -0.104 6.098 6.857 1.00 0.00 H new ATOM 348 N HIS A 27 0.382 2.373 4.869 1.00 0.00 N ATOM 349 CA HIS A 27 1.179 1.253 5.357 1.00 0.00 C ATOM 350 C HIS A 27 2.116 0.737 4.269 1.00 0.00 C ATOM 351 O HIS A 27 3.227 0.288 4.553 1.00 0.00 O ATOM 352 CB HIS A 27 0.268 0.124 5.840 1.00 0.00 C ATOM 353 CG HIS A 27 -0.797 0.578 6.790 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.142 1.820 7.205 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -1.653 -0.291 7.433 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -2.190 1.679 8.081 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -2.479 0.396 8.201 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.626 2.218 4.899 1.00 0.00 H new ATOM 0 HA HIS A 27 1.783 1.606 6.193 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.203 -0.346 4.977 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.876 -0.639 6.326 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.649 -1.366 7.325 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.696 2.486 8.589 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.215 0.003 8.787 1.00 0.00 H new ATOM 365 N LEU A 28 1.659 0.802 3.023 1.00 0.00 N ATOM 366 CA LEU A 28 2.456 0.341 1.891 1.00 0.00 C ATOM 367 C LEU A 28 3.450 1.411 1.453 1.00 0.00 C ATOM 368 O LEU A 28 4.664 1.217 1.531 1.00 0.00 O ATOM 369 CB LEU A 28 1.546 -0.036 0.721 1.00 0.00 C ATOM 370 CG LEU A 28 2.216 -0.122 -0.650 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.222 -1.263 -0.682 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.173 -0.297 -1.744 1.00 0.00 C ATOM 0 H LEU A 28 0.741 1.169 2.771 1.00 0.00 H new ATOM 0 HA LEU A 28 3.015 -0.540 2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.087 -1.000 0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.740 0.695 0.664 1.00 0.00 H new ATOM 0 HG LEU A 28 2.750 0.811 -0.831 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.689 -1.309 -1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.987 -1.095 0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.711 -2.204 -0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.669 -0.356 -2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.611 -1.214 -1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.492 0.554 -1.736 1.00 0.00 H new ATOM 384 N THR A 29 2.928 2.544 0.993 1.00 0.00 N ATOM 385 CA THR A 29 3.769 3.646 0.543 1.00 0.00 C ATOM 386 C THR A 29 4.909 3.903 1.522 1.00 0.00 C ATOM 387 O THR A 29 5.986 4.350 1.131 1.00 0.00 O ATOM 388 CB THR A 29 2.953 4.941 0.372 1.00 0.00 C ATOM 389 OG1 THR A 29 3.817 6.017 -0.011 1.00 0.00 O ATOM 390 CG2 THR A 29 2.230 5.300 1.662 1.00 0.00 C ATOM 0 H THR A 29 1.926 2.722 0.922 1.00 0.00 H new ATOM 0 HA THR A 29 4.182 3.355 -0.423 1.00 0.00 H new ATOM 0 HB THR A 29 2.210 4.776 -0.408 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.291 6.837 -0.119 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.661 6.218 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.552 4.492 1.936 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.959 5.448 2.459 1.00 0.00 H new ATOM 398 N ASN A 30 4.665 3.615 2.796 1.00 0.00 N ATOM 399 CA ASN A 30 5.673 3.815 3.832 1.00 0.00 C ATOM 400 C ASN A 30 6.677 2.666 3.842 1.00 0.00 C ATOM 401 O ASN A 30 7.862 2.866 4.111 1.00 0.00 O ATOM 402 CB ASN A 30 5.007 3.938 5.204 1.00 0.00 C ATOM 403 CG ASN A 30 4.513 5.344 5.482 1.00 0.00 C ATOM 404 OD1 ASN A 30 5.266 6.312 5.374 1.00 0.00 O ATOM 405 ND2 ASN A 30 3.240 5.463 5.844 1.00 0.00 N ATOM 0 H ASN A 30 3.779 3.242 3.136 1.00 0.00 H new ATOM 0 HA ASN A 30 6.207 4.739 3.611 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.169 3.243 5.262 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.717 3.646 5.977 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.851 6.384 6.045 1.00 0.00 H new ATOM 0 HD22 ASN A 30 2.652 4.633 5.921 1.00 0.00 H new ATOM 412 N HIS A 31 6.194 1.463 3.548 1.00 0.00 N ATOM 413 CA HIS A 31 7.049 0.282 3.522 1.00 0.00 C ATOM 414 C HIS A 31 8.190 0.459 2.524 1.00 0.00 C ATOM 415 O HIS A 31 9.334 0.099 2.804 1.00 0.00 O ATOM 416 CB HIS A 31 6.231 -0.959 3.164 1.00 0.00 C ATOM 417 CG HIS A 31 7.060 -2.098 2.656 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.736 -2.967 3.486 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.320 -2.509 1.393 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.376 -3.862 2.756 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.140 -3.607 1.482 1.00 0.00 N ATOM 0 H HIS A 31 5.216 1.281 3.325 1.00 0.00 H new ATOM 0 HA HIS A 31 7.476 0.152 4.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.679 -1.287 4.045 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.493 -0.692 2.407 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.741 -2.925 4.505 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.951 -2.057 0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.989 -4.666 3.136 1.00 0.00 H new ATOM 429 N TRP A 32 7.871 1.013 1.360 1.00 0.00 N ATOM 430 CA TRP A 32 8.869 1.236 0.321 1.00 0.00 C ATOM 431 C TRP A 32 10.093 1.948 0.885 1.00 0.00 C ATOM 432 O TRP A 32 11.163 1.938 0.277 1.00 0.00 O ATOM 433 CB TRP A 32 8.269 2.055 -0.823 1.00 0.00 C ATOM 434 CG TRP A 32 7.633 1.213 -1.887 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.457 0.525 -1.794 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.140 0.968 -3.204 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.202 -0.132 -2.974 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.219 0.124 -3.855 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.281 1.382 -3.897 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.407 -0.313 -5.163 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.465 0.947 -5.195 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.532 0.107 -5.818 1.00 0.00 C ATOM 0 H TRP A 32 6.929 1.316 1.112 1.00 0.00 H new ATOM 0 HA TRP A 32 9.182 0.265 -0.062 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.524 2.740 -0.418 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.052 2.666 -1.273 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.821 0.501 -0.922 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.387 -0.716 -3.163 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.005 2.030 -3.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.690 -0.961 -5.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.344 1.260 -5.740 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.705 -0.215 -6.834 1.00 0.00 H new ATOM 453 N ARG A 33 9.928 2.565 2.051 1.00 0.00 N ATOM 454 CA ARG A 33 11.021 3.283 2.696 1.00 0.00 C ATOM 455 C ARG A 33 12.234 2.376 2.879 1.00 0.00 C ATOM 456 O ARG A 33 13.345 2.720 2.473 1.00 0.00 O ATOM 457 CB ARG A 33 10.570 3.828 4.052 1.00 0.00 C ATOM 458 CG ARG A 33 9.697 5.069 3.950 1.00 0.00 C ATOM 459 CD ARG A 33 9.470 5.703 5.313 1.00 0.00 C ATOM 460 NE ARG A 33 10.495 6.692 5.635 1.00 0.00 N ATOM 461 CZ ARG A 33 10.507 7.925 5.143 1.00 0.00 C ATOM 462 NH1 ARG A 33 9.554 8.320 4.310 1.00 0.00 N ATOM 463 NH2 ARG A 33 11.475 8.768 5.483 1.00 0.00 N ATOM 0 H ARG A 33 9.049 2.582 2.568 1.00 0.00 H new ATOM 0 HA ARG A 33 11.305 4.116 2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.021 3.050 4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.450 4.061 4.651 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.168 5.793 3.285 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.737 4.805 3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.489 6.178 5.333 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.463 4.926 6.077 1.00 0.00 H new ATOM 0 HE ARG A 33 11.243 6.421 6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.809 7.676 4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.566 9.268 3.934 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.211 8.469 6.123 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.483 9.715 5.104 1.00 0.00 H new ATOM 477 N ILE A 34 12.014 1.218 3.491 1.00 0.00 N ATOM 478 CA ILE A 34 13.090 0.262 3.727 1.00 0.00 C ATOM 479 C ILE A 34 13.726 -0.183 2.415 1.00 0.00 C ATOM 480 O ILE A 34 14.765 -0.844 2.409 1.00 0.00 O ATOM 481 CB ILE A 34 12.584 -0.978 4.487 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.599 -1.767 3.621 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.933 -0.567 5.798 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.601 -3.253 3.904 1.00 0.00 C ATOM 0 H ILE A 34 11.101 0.918 3.833 1.00 0.00 H new ATOM 0 HA ILE A 34 13.837 0.771 4.336 1.00 0.00 H new ATOM 0 HB ILE A 34 13.436 -1.620 4.713 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.594 -1.376 3.781 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.841 -1.605 2.571 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.581 -1.455 6.323 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.661 -0.044 6.418 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.090 0.093 5.594 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.880 -3.748 3.254 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.596 -3.658 3.717 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.329 -3.425 4.945 1.00 0.00 H new ATOM 496 N HIS A 35 13.096 0.184 1.303 1.00 0.00 N ATOM 497 CA HIS A 35 13.602 -0.176 -0.017 1.00 0.00 C ATOM 498 C HIS A 35 14.349 0.994 -0.650 1.00 0.00 C ATOM 499 O HIS A 35 15.346 0.804 -1.348 1.00 0.00 O ATOM 500 CB HIS A 35 12.453 -0.614 -0.925 1.00 0.00 C ATOM 501 CG HIS A 35 11.896 -1.961 -0.579 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.686 -3.033 -0.223 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.618 -2.406 -0.535 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.919 -4.080 0.024 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.659 -3.725 -0.158 1.00 0.00 N ATOM 0 H HIS A 35 12.235 0.730 1.290 1.00 0.00 H new ATOM 0 HA HIS A 35 14.298 -1.007 0.102 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.654 0.126 -0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.802 -0.629 -1.958 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.704 -3.020 -0.160 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.731 -1.830 -0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.263 -5.059 0.324 1.00 0.00 H new ATOM 513 N THR A 36 13.860 2.205 -0.403 1.00 0.00 N ATOM 514 CA THR A 36 14.480 3.406 -0.950 1.00 0.00 C ATOM 515 C THR A 36 15.598 3.908 -0.044 1.00 0.00 C ATOM 516 O THR A 36 15.394 4.807 0.771 1.00 0.00 O ATOM 517 CB THR A 36 13.447 4.532 -1.145 1.00 0.00 C ATOM 518 OG1 THR A 36 12.740 4.765 0.079 1.00 0.00 O ATOM 519 CG2 THR A 36 12.460 4.177 -2.247 1.00 0.00 C ATOM 0 H THR A 36 13.036 2.380 0.172 1.00 0.00 H new ATOM 0 HA THR A 36 14.897 3.134 -1.920 1.00 0.00 H new ATOM 0 HB THR A 36 13.980 5.438 -1.435 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.382 4.872 0.812 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.741 4.987 -2.366 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.998 4.029 -3.183 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.933 3.260 -1.982 1.00 0.00 H new ATOM 527 N GLY A 37 16.783 3.323 -0.194 1.00 0.00 N ATOM 528 CA GLY A 37 17.917 3.726 0.617 1.00 0.00 C ATOM 529 C GLY A 37 18.861 2.576 0.905 1.00 0.00 C ATOM 530 O GLY A 37 18.748 1.916 1.937 1.00 0.00 O ATOM 0 H GLY A 37 16.978 2.578 -0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 37 18.462 4.520 0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 37 17.557 4.141 1.558 1.00 0.00 H new ATOM 534 N GLU A 38 19.795 2.335 -0.010 1.00 0.00 N ATOM 535 CA GLU A 38 20.761 1.255 0.151 1.00 0.00 C ATOM 536 C GLU A 38 21.475 1.359 1.495 1.00 0.00 C ATOM 537 O GLU A 38 22.454 2.091 1.636 1.00 0.00 O ATOM 538 CB GLU A 38 21.784 1.282 -0.986 1.00 0.00 C ATOM 539 CG GLU A 38 21.256 0.720 -2.295 1.00 0.00 C ATOM 540 CD GLU A 38 22.328 0.620 -3.363 1.00 0.00 C ATOM 541 OE1 GLU A 38 22.570 1.630 -4.056 1.00 0.00 O ATOM 542 OE2 GLU A 38 22.925 -0.468 -3.505 1.00 0.00 O ATOM 0 H GLU A 38 19.903 2.873 -0.870 1.00 0.00 H new ATOM 0 HA GLU A 38 20.219 0.310 0.120 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.109 2.310 -1.147 1.00 0.00 H new ATOM 0 HB3 GLU A 38 22.664 0.713 -0.685 1.00 0.00 H new ATOM 0 HG2 GLU A 38 20.833 -0.269 -2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.446 1.353 -2.657 1.00 0.00 H new ATOM 549 N LYS A 39 20.976 0.621 2.482 1.00 0.00 N ATOM 550 CA LYS A 39 21.565 0.628 3.816 1.00 0.00 C ATOM 551 C LYS A 39 22.948 -0.015 3.804 1.00 0.00 C ATOM 552 O LYS A 39 23.952 0.610 4.145 1.00 0.00 O ATOM 553 CB LYS A 39 20.656 -0.111 4.801 1.00 0.00 C ATOM 554 CG LYS A 39 21.412 -0.831 5.903 1.00 0.00 C ATOM 555 CD LYS A 39 20.473 -1.619 6.801 1.00 0.00 C ATOM 556 CE LYS A 39 21.011 -1.718 8.220 1.00 0.00 C ATOM 557 NZ LYS A 39 20.174 -2.611 9.069 1.00 0.00 N ATOM 0 H LYS A 39 20.165 0.011 2.383 1.00 0.00 H new ATOM 0 HA LYS A 39 21.669 1.665 4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.966 0.603 5.252 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.053 -0.835 4.253 1.00 0.00 H new ATOM 0 HG2 LYS A 39 22.146 -1.505 5.461 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.965 -0.106 6.500 1.00 0.00 H new ATOM 0 HD2 LYS A 39 19.494 -1.140 6.815 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.333 -2.620 6.393 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.034 -2.094 8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.048 -0.724 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.573 -2.652 10.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.204 -2.239 9.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.159 -3.567 8.659 1.00 0.00 H new ATOM 571 N PRO A 40 23.004 -1.293 3.400 1.00 0.00 N ATOM 572 CA PRO A 40 24.259 -2.047 3.332 1.00 0.00 C ATOM 573 C PRO A 40 25.173 -1.553 2.216 1.00 0.00 C ATOM 574 O PRO A 40 24.978 -0.462 1.679 1.00 0.00 O ATOM 575 CB PRO A 40 23.797 -3.479 3.050 1.00 0.00 C ATOM 576 CG PRO A 40 22.476 -3.326 2.379 1.00 0.00 C ATOM 577 CD PRO A 40 21.846 -2.100 2.979 1.00 0.00 C ATOM 0 HA PRO A 40 24.845 -1.945 4.245 1.00 0.00 H new ATOM 0 HB2 PRO A 40 24.507 -4.005 2.412 1.00 0.00 H new ATOM 0 HB3 PRO A 40 23.709 -4.055 3.971 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.596 -3.215 1.301 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.852 -4.205 2.541 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.229 -1.570 2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 40 21.203 -2.351 3.823 1.00 0.00 H new ATOM 585 N SER A 41 26.169 -2.362 1.871 1.00 0.00 N ATOM 586 CA SER A 41 27.115 -2.004 0.820 1.00 0.00 C ATOM 587 C SER A 41 26.411 -1.889 -0.528 1.00 0.00 C ATOM 588 O SER A 41 26.468 -0.850 -1.184 1.00 0.00 O ATOM 589 CB SER A 41 28.234 -3.044 0.737 1.00 0.00 C ATOM 590 OG SER A 41 28.992 -3.075 1.934 1.00 0.00 O ATOM 0 H SER A 41 26.342 -3.269 2.303 1.00 0.00 H new ATOM 0 HA SER A 41 27.547 -1.035 1.068 1.00 0.00 H new ATOM 0 HB2 SER A 41 27.806 -4.029 0.548 1.00 0.00 H new ATOM 0 HB3 SER A 41 28.887 -2.814 -0.105 1.00 0.00 H new ATOM 0 HG SER A 41 29.699 -3.749 1.856 1.00 0.00 H new ATOM 596 N GLY A 42 25.746 -2.966 -0.936 1.00 0.00 N ATOM 597 CA GLY A 42 25.041 -2.966 -2.204 1.00 0.00 C ATOM 598 C GLY A 42 25.362 -4.185 -3.046 1.00 0.00 C ATOM 599 O GLY A 42 26.429 -4.786 -2.925 1.00 0.00 O ATOM 0 H GLY A 42 25.683 -3.838 -0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.967 -2.928 -2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 42 25.300 -2.065 -2.760 1.00 0.00 H new ATOM 603 N PRO A 43 24.422 -4.568 -3.923 1.00 0.00 N ATOM 604 CA PRO A 43 24.587 -5.727 -4.805 1.00 0.00 C ATOM 605 C PRO A 43 25.637 -5.489 -5.885 1.00 0.00 C ATOM 606 O PRO A 43 26.422 -4.545 -5.803 1.00 0.00 O ATOM 607 CB PRO A 43 23.201 -5.894 -5.434 1.00 0.00 C ATOM 608 CG PRO A 43 22.591 -4.537 -5.374 1.00 0.00 C ATOM 609 CD PRO A 43 23.125 -3.898 -4.122 1.00 0.00 C ATOM 0 HA PRO A 43 24.933 -6.607 -4.262 1.00 0.00 H new ATOM 0 HB2 PRO A 43 23.273 -6.250 -6.462 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.603 -6.621 -4.886 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.855 -3.951 -6.254 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.503 -4.599 -5.347 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.243 -2.821 -4.240 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.458 -4.055 -3.275 1.00 0.00 H new ATOM 617 N SER A 44 25.644 -6.350 -6.898 1.00 0.00 N ATOM 618 CA SER A 44 26.600 -6.235 -7.993 1.00 0.00 C ATOM 619 C SER A 44 25.950 -5.593 -9.215 1.00 0.00 C ATOM 620 O SER A 44 25.476 -6.285 -10.116 1.00 0.00 O ATOM 621 CB SER A 44 27.154 -7.612 -8.360 1.00 0.00 C ATOM 622 OG SER A 44 28.355 -7.497 -9.104 1.00 0.00 O ATOM 0 H SER A 44 24.998 -7.135 -6.983 1.00 0.00 H new ATOM 0 HA SER A 44 27.420 -5.598 -7.662 1.00 0.00 H new ATOM 0 HB2 SER A 44 27.338 -8.187 -7.452 1.00 0.00 H new ATOM 0 HB3 SER A 44 26.414 -8.162 -8.941 1.00 0.00 H new ATOM 0 HG SER A 44 28.690 -8.391 -9.325 1.00 0.00 H new ATOM 628 N SER A 45 25.933 -4.264 -9.238 1.00 0.00 N ATOM 629 CA SER A 45 25.339 -3.527 -10.347 1.00 0.00 C ATOM 630 C SER A 45 25.656 -2.038 -10.241 1.00 0.00 C ATOM 631 O SER A 45 25.594 -1.454 -9.160 1.00 0.00 O ATOM 632 CB SER A 45 23.824 -3.737 -10.374 1.00 0.00 C ATOM 633 OG SER A 45 23.178 -2.911 -9.421 1.00 0.00 O ATOM 0 H SER A 45 26.324 -3.676 -8.502 1.00 0.00 H new ATOM 0 HA SER A 45 25.767 -3.907 -11.274 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.441 -3.517 -11.370 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.595 -4.783 -10.169 1.00 0.00 H new ATOM 0 HG SER A 45 22.211 -3.062 -9.459 1.00 0.00 H new ATOM 639 N GLY A 46 25.996 -1.429 -11.374 1.00 0.00 N ATOM 640 CA GLY A 46 26.317 -0.014 -11.388 1.00 0.00 C ATOM 641 C GLY A 46 27.675 0.278 -10.781 1.00 0.00 C ATOM 642 O GLY A 46 28.274 1.298 -11.117 1.00 0.00 O ATOM 0 H GLY A 46 26.055 -1.891 -12.282 1.00 0.00 H new ATOM 0 HA2 GLY A 46 26.296 0.350 -12.415 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.552 0.535 -10.839 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 8.828 -4.318 -0.280 1.00 0.00 ZN