USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 7 THR OG1 : rot 180:sc= 0.0621 USER MOD Set 1.2: A 11 ASN : amide:sc= -1.41 X(o=-1.3,f=-1.1) USER MOD Single : A 2 SER OG : rot -40:sc= -2.63! USER MOD Single : A 6 ASN : amide:sc= -1.42 X(o=-1.4,f=-1.4) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0864 USER MOD Single : A 13 TYR OH : rot 37:sc= -4.07 USER MOD Single : A 14 ASN :FLIP amide:sc= -2.5 F(o=-4.4!,f=-2.5) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -62:sc= 0.117 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 122:sc= 0.238 USER MOD Single : A 33 LYS NZ :NH3+ -145:sc= -1.15 (180deg=-2.43!) USER MOD Single : A 36 SER OG : rot 96:sc= -0.0822 USER MOD Single : A 38 SER OG : rot 67:sc= 0.332 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0779 USER MOD Single : A 42 SER OG : rot 176:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.0688 USER MOD Single : A 46 LYS NZ :NH3+ 159:sc= 1.43 (180deg=0.228) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -4.064 4.313 -3.069 1.00 0.00 N ATOM 26 CA SER A 2 -2.801 3.836 -2.509 1.00 0.00 C ATOM 27 C SER A 2 -1.748 3.690 -3.605 1.00 0.00 C ATOM 28 O SER A 2 -2.074 3.688 -4.792 1.00 0.00 O ATOM 29 CB SER A 2 -2.996 2.509 -1.764 1.00 0.00 C ATOM 30 OG SER A 2 -2.927 1.405 -2.649 1.00 0.00 O ATOM 0 HA SER A 2 -2.449 4.576 -1.791 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.233 2.407 -0.993 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.962 2.512 -1.258 1.00 0.00 H new ATOM 0 HG SER A 2 -3.384 1.628 -3.486 1.00 0.00 H new ATOM 36 N CYS A 3 -0.483 3.583 -3.204 1.00 0.00 N ATOM 37 CA CYS A 3 0.612 3.457 -4.164 1.00 0.00 C ATOM 38 C CYS A 3 1.706 2.528 -3.642 1.00 0.00 C ATOM 39 O CYS A 3 2.076 2.590 -2.471 1.00 0.00 O ATOM 40 CB CYS A 3 1.198 4.838 -4.472 1.00 0.00 C ATOM 41 SG CYS A 3 1.078 5.327 -6.224 1.00 0.00 S ATOM 0 H CYS A 3 -0.192 3.581 -2.227 1.00 0.00 H new ATOM 0 HA CYS A 3 0.211 3.021 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.685 5.582 -3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.246 4.850 -4.174 1.00 0.00 H new ATOM 46 N CYS A 4 2.222 1.673 -4.523 1.00 0.00 N ATOM 47 CA CYS A 4 3.280 0.731 -4.159 1.00 0.00 C ATOM 48 C CYS A 4 4.347 0.678 -5.253 1.00 0.00 C ATOM 49 O CYS A 4 4.056 0.296 -6.387 1.00 0.00 O ATOM 50 CB CYS A 4 2.704 -0.672 -3.940 1.00 0.00 C ATOM 51 SG CYS A 4 2.434 -1.124 -2.193 1.00 0.00 S ATOM 0 H CYS A 4 1.924 1.613 -5.497 1.00 0.00 H new ATOM 0 HA CYS A 4 3.734 1.077 -3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.755 -0.747 -4.471 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.379 -1.401 -4.389 1.00 0.00 H new ATOM 56 N PRO A 5 5.600 1.056 -4.938 1.00 0.00 N ATOM 57 CA PRO A 5 6.693 1.044 -5.912 1.00 0.00 C ATOM 58 C PRO A 5 6.795 -0.274 -6.675 1.00 0.00 C ATOM 59 O PRO A 5 7.355 -0.319 -7.771 1.00 0.00 O ATOM 60 CB PRO A 5 7.955 1.276 -5.065 1.00 0.00 C ATOM 61 CG PRO A 5 7.515 1.166 -3.641 1.00 0.00 C ATOM 62 CD PRO A 5 6.057 1.520 -3.623 1.00 0.00 C ATOM 0 HA PRO A 5 6.541 1.801 -6.682 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.722 0.537 -5.296 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.386 2.257 -5.266 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.675 0.157 -3.261 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.087 1.841 -3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.528 1.021 -2.811 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.901 2.591 -3.494 1.00 0.00 H new ATOM 70 N ASN A 6 6.258 -1.348 -6.099 1.00 0.00 N ATOM 71 CA ASN A 6 6.303 -2.653 -6.747 1.00 0.00 C ATOM 72 C ASN A 6 5.318 -3.619 -6.101 1.00 0.00 C ATOM 73 O ASN A 6 4.905 -3.429 -4.957 1.00 0.00 O ATOM 74 CB ASN A 6 7.719 -3.229 -6.679 1.00 0.00 C ATOM 75 CG ASN A 6 8.583 -2.778 -7.841 1.00 0.00 C ATOM 76 OD1 ASN A 6 8.334 -3.139 -8.991 1.00 0.00 O ATOM 77 ND2 ASN A 6 9.605 -1.985 -7.545 1.00 0.00 N ATOM 0 H ASN A 6 5.791 -1.339 -5.192 1.00 0.00 H new ATOM 0 HA ASN A 6 6.019 -2.521 -7.791 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.187 -2.926 -5.743 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.665 -4.318 -6.671 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.221 -1.650 -8.285 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.774 -1.711 -6.577 1.00 0.00 H new ATOM 84 N THR A 7 4.948 -4.660 -6.841 1.00 0.00 N ATOM 85 CA THR A 7 4.014 -5.660 -6.338 1.00 0.00 C ATOM 86 C THR A 7 4.506 -6.244 -5.019 1.00 0.00 C ATOM 87 O THR A 7 3.710 -6.671 -4.181 1.00 0.00 O ATOM 88 CB THR A 7 3.819 -6.776 -7.366 1.00 0.00 C ATOM 89 OG1 THR A 7 3.214 -7.907 -6.768 1.00 0.00 O ATOM 90 CG2 THR A 7 5.111 -7.232 -8.010 1.00 0.00 C ATOM 0 H THR A 7 5.281 -4.832 -7.790 1.00 0.00 H new ATOM 0 HA THR A 7 3.056 -5.171 -6.164 1.00 0.00 H new ATOM 0 HB THR A 7 3.180 -6.348 -8.138 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.096 -8.609 -7.441 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.900 -8.024 -8.728 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.578 -6.392 -8.524 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.787 -7.609 -7.242 1.00 0.00 H new ATOM 98 N THR A 8 5.824 -6.254 -4.835 1.00 0.00 N ATOM 99 CA THR A 8 6.420 -6.779 -3.613 1.00 0.00 C ATOM 100 C THR A 8 5.862 -6.059 -2.390 1.00 0.00 C ATOM 101 O THR A 8 5.793 -6.627 -1.303 1.00 0.00 O ATOM 102 CB THR A 8 7.941 -6.634 -3.657 1.00 0.00 C ATOM 103 OG1 THR A 8 8.317 -5.506 -4.428 1.00 0.00 O ATOM 104 CG2 THR A 8 8.639 -7.844 -4.241 1.00 0.00 C ATOM 0 H THR A 8 6.497 -5.905 -5.517 1.00 0.00 H new ATOM 0 HA THR A 8 6.169 -7.837 -3.539 1.00 0.00 H new ATOM 0 HB THR A 8 8.251 -6.521 -2.618 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.294 -5.430 -4.442 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.716 -7.677 -4.244 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.410 -8.723 -3.638 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.294 -8.005 -5.262 1.00 0.00 H new ATOM 112 N GLY A 9 5.451 -4.809 -2.583 1.00 0.00 N ATOM 113 CA GLY A 9 4.887 -4.039 -1.493 1.00 0.00 C ATOM 114 C GLY A 9 3.379 -4.136 -1.476 1.00 0.00 C ATOM 115 O GLY A 9 2.767 -4.301 -0.420 1.00 0.00 O ATOM 0 H GLY A 9 5.499 -4.317 -3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.288 -4.399 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.186 -2.995 -1.590 1.00 0.00 H new ATOM 119 N ARG A 10 2.781 -4.050 -2.661 1.00 0.00 N ATOM 120 CA ARG A 10 1.333 -4.145 -2.800 1.00 0.00 C ATOM 121 C ARG A 10 0.832 -5.441 -2.171 1.00 0.00 C ATOM 122 O ARG A 10 -0.270 -5.497 -1.634 1.00 0.00 O ATOM 123 CB ARG A 10 0.949 -4.068 -4.291 1.00 0.00 C ATOM 124 CG ARG A 10 -0.361 -4.760 -4.662 1.00 0.00 C ATOM 125 CD ARG A 10 -1.546 -3.813 -4.570 1.00 0.00 C ATOM 126 NE ARG A 10 -1.987 -3.355 -5.887 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.483 -4.160 -6.824 1.00 0.00 C ATOM 128 NH1 ARG A 10 -2.609 -5.461 -6.594 1.00 0.00 N ATOM 129 NH2 ARG A 10 -2.857 -3.661 -7.994 1.00 0.00 N ATOM 0 H ARG A 10 3.279 -3.914 -3.540 1.00 0.00 H new ATOM 0 HA ARG A 10 0.861 -3.312 -2.279 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.881 -3.019 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.753 -4.508 -4.880 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.289 -5.155 -5.675 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.523 -5.610 -4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.372 -4.314 -4.066 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.275 -2.952 -3.959 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.910 -2.360 -6.100 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.325 -5.850 -5.695 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.990 -6.072 -7.316 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.764 -2.661 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.237 -4.277 -8.713 1.00 0.00 H new ATOM 143 N ASN A 11 1.654 -6.479 -2.243 1.00 0.00 N ATOM 144 CA ASN A 11 1.307 -7.771 -1.689 1.00 0.00 C ATOM 145 C ASN A 11 1.181 -7.711 -0.176 1.00 0.00 C ATOM 146 O ASN A 11 0.129 -8.020 0.366 1.00 0.00 O ATOM 147 CB ASN A 11 2.365 -8.794 -2.086 1.00 0.00 C ATOM 148 CG ASN A 11 2.296 -9.165 -3.554 1.00 0.00 C ATOM 149 OD1 ASN A 11 1.214 -9.376 -4.103 1.00 0.00 O ATOM 150 ND2 ASN A 11 3.455 -9.246 -4.198 1.00 0.00 N ATOM 0 H ASN A 11 2.573 -6.445 -2.685 1.00 0.00 H new ATOM 0 HA ASN A 11 0.338 -8.068 -2.091 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.354 -8.394 -1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.241 -9.693 -1.482 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.472 -9.491 -5.188 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.328 -9.063 -3.703 1.00 0.00 H new ATOM 157 N ILE A 12 2.250 -7.319 0.504 1.00 0.00 N ATOM 158 CA ILE A 12 2.223 -7.243 1.960 1.00 0.00 C ATOM 159 C ILE A 12 1.122 -6.318 2.445 1.00 0.00 C ATOM 160 O ILE A 12 0.371 -6.672 3.345 1.00 0.00 O ATOM 161 CB ILE A 12 3.584 -6.791 2.538 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.624 -7.898 2.361 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.455 -6.419 4.011 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.490 -7.722 1.135 1.00 0.00 C ATOM 0 H ILE A 12 3.137 -7.051 0.078 1.00 0.00 H new ATOM 0 HA ILE A 12 2.018 -8.251 2.322 1.00 0.00 H new ATOM 0 HB ILE A 12 3.910 -5.906 1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.261 -7.931 3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.113 -8.859 2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.426 -6.105 4.393 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.741 -5.603 4.119 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.105 -7.284 4.575 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.204 -8.543 1.073 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.863 -7.719 0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.029 -6.777 1.203 1.00 0.00 H new ATOM 176 N TYR A 13 1.021 -5.141 1.851 1.00 0.00 N ATOM 177 CA TYR A 13 -0.007 -4.191 2.245 1.00 0.00 C ATOM 178 C TYR A 13 -1.394 -4.796 2.048 1.00 0.00 C ATOM 179 O TYR A 13 -2.263 -4.698 2.921 1.00 0.00 O ATOM 180 CB TYR A 13 0.130 -2.906 1.432 1.00 0.00 C ATOM 181 CG TYR A 13 -0.860 -1.828 1.808 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.124 -1.791 1.233 1.00 0.00 C ATOM 183 CD2 TYR A 13 -0.528 -0.843 2.730 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.029 -0.801 1.565 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.428 0.149 3.066 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.676 0.165 2.481 1.00 0.00 C ATOM 187 OH TYR A 13 -3.576 1.153 2.811 1.00 0.00 O ATOM 0 H TYR A 13 1.633 -4.821 1.100 1.00 0.00 H new ATOM 0 HA TYR A 13 0.120 -3.955 3.302 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.140 -2.516 1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.008 -3.143 0.375 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.404 -2.548 0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.449 -0.853 3.191 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.008 -0.785 1.109 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.155 0.909 3.784 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.481 0.777 2.836 1.00 0.00 H new ATOM 197 N ASN A 14 -1.590 -5.423 0.895 1.00 0.00 N ATOM 198 CA ASN A 14 -2.857 -6.042 0.563 1.00 0.00 C ATOM 199 C ASN A 14 -3.173 -7.214 1.491 1.00 0.00 C ATOM 200 O ASN A 14 -4.214 -7.219 2.151 1.00 0.00 O ATOM 201 CB ASN A 14 -2.838 -6.499 -0.892 1.00 0.00 C ATOM 202 CG ASN A 14 -3.179 -5.372 -1.852 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.451 -4.260 -1.751 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -4.084 -5.497 -2.677 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.877 -5.514 0.171 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.645 -5.301 0.699 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.851 -6.894 -1.134 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.549 -7.314 -1.024 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.617 -6.365 -2.721 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.300 -4.732 -3.316 1.00 0.00 H new ATOM 211 N THR A 15 -2.285 -8.210 1.554 1.00 0.00 N ATOM 212 CA THR A 15 -2.531 -9.356 2.424 1.00 0.00 C ATOM 213 C THR A 15 -2.598 -8.911 3.876 1.00 0.00 C ATOM 214 O THR A 15 -3.454 -9.362 4.635 1.00 0.00 O ATOM 215 CB THR A 15 -1.470 -10.442 2.248 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.525 -11.373 3.315 1.00 0.00 O ATOM 217 CG2 THR A 15 -0.056 -9.911 2.183 1.00 0.00 C ATOM 0 H THR A 15 -1.412 -8.245 1.027 1.00 0.00 H new ATOM 0 HA THR A 15 -3.491 -9.787 2.138 1.00 0.00 H new ATOM 0 HB THR A 15 -1.704 -10.911 1.292 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.840 -12.061 3.184 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.639 -10.741 2.058 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.038 -9.228 1.338 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.176 -9.380 3.106 1.00 0.00 H new ATOM 225 N CYS A 16 -1.710 -7.999 4.253 1.00 0.00 N ATOM 226 CA CYS A 16 -1.695 -7.471 5.608 1.00 0.00 C ATOM 227 C CYS A 16 -3.100 -7.020 5.985 1.00 0.00 C ATOM 228 O CYS A 16 -3.663 -7.462 6.986 1.00 0.00 O ATOM 229 CB CYS A 16 -0.711 -6.302 5.699 1.00 0.00 C ATOM 230 SG CYS A 16 -0.942 -5.209 7.135 1.00 0.00 S ATOM 0 H CYS A 16 -0.993 -7.612 3.640 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.372 -8.246 6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.303 -6.702 5.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.795 -5.705 4.791 1.00 0.00 H new ATOM 235 N ARG A 17 -3.669 -6.154 5.152 1.00 0.00 N ATOM 236 CA ARG A 17 -5.019 -5.663 5.376 1.00 0.00 C ATOM 237 C ARG A 17 -6.006 -6.825 5.376 1.00 0.00 C ATOM 238 O ARG A 17 -6.985 -6.826 6.123 1.00 0.00 O ATOM 239 CB ARG A 17 -5.401 -4.654 4.292 1.00 0.00 C ATOM 240 CG ARG A 17 -5.342 -3.208 4.758 1.00 0.00 C ATOM 241 CD ARG A 17 -6.457 -2.379 4.141 1.00 0.00 C ATOM 242 NE ARG A 17 -7.770 -2.986 4.349 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.424 -2.960 5.508 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.892 -2.359 6.565 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.614 -3.534 5.611 1.00 0.00 N ATOM 0 H ARG A 17 -3.215 -5.780 4.318 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.054 -5.168 6.346 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.734 -4.780 3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.410 -4.873 3.942 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.418 -3.171 5.845 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.377 -2.778 4.491 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.447 -1.379 4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.275 -2.265 3.072 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.211 -3.457 3.559 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.977 -1.914 6.492 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.398 -2.342 7.451 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.029 -3.996 4.802 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.115 -3.514 6.499 1.00 0.00 H new ATOM 259 N LEU A 18 -5.732 -7.819 4.535 1.00 0.00 N ATOM 260 CA LEU A 18 -6.586 -8.993 4.437 1.00 0.00 C ATOM 261 C LEU A 18 -6.632 -9.739 5.767 1.00 0.00 C ATOM 262 O LEU A 18 -7.572 -10.487 6.039 1.00 0.00 O ATOM 263 CB LEU A 18 -6.088 -9.906 3.298 1.00 0.00 C ATOM 264 CG LEU A 18 -5.439 -11.222 3.731 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.489 -12.203 4.237 1.00 0.00 C ATOM 266 CD2 LEU A 18 -4.649 -11.835 2.580 1.00 0.00 C ATOM 0 H LEU A 18 -4.924 -7.832 3.912 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.603 -8.676 4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.932 -10.136 2.648 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.368 -9.348 2.700 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.750 -11.007 4.548 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.004 -13.131 4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.009 -11.770 5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.206 -12.410 3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.195 -12.770 2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.319 -12.031 1.743 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.868 -11.143 2.266 1.00 0.00 H new ATOM 278 N GLY A 19 -5.615 -9.528 6.594 1.00 0.00 N ATOM 279 CA GLY A 19 -5.562 -10.184 7.882 1.00 0.00 C ATOM 280 C GLY A 19 -5.839 -9.231 9.026 1.00 0.00 C ATOM 281 O GLY A 19 -5.468 -9.498 10.168 1.00 0.00 O ATOM 0 H GLY A 19 -4.826 -8.913 6.393 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.290 -10.995 7.904 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.579 -10.634 8.017 1.00 0.00 H new ATOM 285 N GLY A 20 -6.492 -8.113 8.720 1.00 0.00 N ATOM 286 CA GLY A 20 -6.799 -7.139 9.747 1.00 0.00 C ATOM 287 C GLY A 20 -5.554 -6.464 10.285 1.00 0.00 C ATOM 288 O GLY A 20 -5.258 -6.544 11.478 1.00 0.00 O ATOM 0 H GLY A 20 -6.812 -7.867 7.783 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.472 -6.385 9.340 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.327 -7.630 10.565 1.00 0.00 H new ATOM 292 N GLY A 21 -4.828 -5.794 9.400 1.00 0.00 N ATOM 293 CA GLY A 21 -3.620 -5.104 9.789 1.00 0.00 C ATOM 294 C GLY A 21 -3.656 -3.648 9.385 1.00 0.00 C ATOM 295 O GLY A 21 -3.838 -3.326 8.211 1.00 0.00 O ATOM 0 H GLY A 21 -5.060 -5.718 8.410 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.489 -5.179 10.868 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.759 -5.589 9.329 1.00 0.00 H new ATOM 299 N SER A 22 -3.495 -2.773 10.366 1.00 0.00 N ATOM 300 CA SER A 22 -3.516 -1.329 10.135 1.00 0.00 C ATOM 301 C SER A 22 -2.793 -0.963 8.848 1.00 0.00 C ATOM 302 O SER A 22 -1.916 -1.690 8.387 1.00 0.00 O ATOM 303 CB SER A 22 -2.883 -0.586 11.312 1.00 0.00 C ATOM 304 OG SER A 22 -2.752 -1.431 12.443 1.00 0.00 O ATOM 0 H SER A 22 -3.347 -3.037 11.340 1.00 0.00 H new ATOM 0 HA SER A 22 -4.559 -1.028 10.041 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.903 -0.208 11.022 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.494 0.279 11.570 1.00 0.00 H new ATOM 0 HG SER A 22 -3.640 -1.724 12.737 1.00 0.00 H new ATOM 310 N ARG A 23 -3.171 0.167 8.275 1.00 0.00 N ATOM 311 CA ARG A 23 -2.571 0.636 7.043 1.00 0.00 C ATOM 312 C ARG A 23 -1.098 0.957 7.249 1.00 0.00 C ATOM 313 O ARG A 23 -0.260 0.678 6.392 1.00 0.00 O ATOM 314 CB ARG A 23 -3.322 1.870 6.547 1.00 0.00 C ATOM 315 CG ARG A 23 -4.294 1.576 5.416 1.00 0.00 C ATOM 316 CD ARG A 23 -5.717 1.427 5.928 1.00 0.00 C ATOM 317 NE ARG A 23 -6.243 2.683 6.456 1.00 0.00 N ATOM 318 CZ ARG A 23 -7.534 2.904 6.698 1.00 0.00 C ATOM 319 NH1 ARG A 23 -8.431 1.956 6.459 1.00 0.00 N ATOM 320 NH2 ARG A 23 -7.927 4.076 7.180 1.00 0.00 N ATOM 0 H ARG A 23 -3.896 0.779 8.649 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.641 -0.152 6.293 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.869 2.311 7.380 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.600 2.614 6.210 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.253 2.380 4.682 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.993 0.662 4.905 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.358 1.077 5.119 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.744 0.666 6.708 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.583 3.436 6.651 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.133 1.054 6.088 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.419 2.130 6.646 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.241 4.807 7.365 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.916 4.246 7.365 1.00 0.00 H new ATOM 334 N GLU A 24 -0.801 1.551 8.391 1.00 0.00 N ATOM 335 CA GLU A 24 0.564 1.927 8.732 1.00 0.00 C ATOM 336 C GLU A 24 1.427 0.707 9.036 1.00 0.00 C ATOM 337 O GLU A 24 2.619 0.693 8.731 1.00 0.00 O ATOM 338 CB GLU A 24 0.564 2.888 9.922 1.00 0.00 C ATOM 339 CG GLU A 24 -0.661 3.788 9.966 1.00 0.00 C ATOM 340 CD GLU A 24 -0.455 5.016 10.830 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.672 5.552 10.842 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.423 5.444 11.494 1.00 0.00 O ATOM 0 H GLU A 24 -1.491 1.786 9.104 1.00 0.00 H new ATOM 0 HA GLU A 24 0.997 2.428 7.866 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.617 2.312 10.846 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.460 3.507 9.881 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.914 4.100 8.953 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.510 3.220 10.346 1.00 0.00 H new ATOM 349 N ARG A 25 0.826 -0.316 9.638 1.00 0.00 N ATOM 350 CA ARG A 25 1.562 -1.528 9.974 1.00 0.00 C ATOM 351 C ARG A 25 2.211 -2.121 8.729 1.00 0.00 C ATOM 352 O ARG A 25 3.412 -2.387 8.706 1.00 0.00 O ATOM 353 CB ARG A 25 0.632 -2.556 10.620 1.00 0.00 C ATOM 354 CG ARG A 25 1.365 -3.712 11.281 1.00 0.00 C ATOM 355 CD ARG A 25 0.461 -4.474 12.236 1.00 0.00 C ATOM 356 NE ARG A 25 0.819 -5.887 12.319 1.00 0.00 N ATOM 357 CZ ARG A 25 0.011 -6.829 12.801 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.198 -6.512 13.244 1.00 0.00 N ATOM 359 NH2 ARG A 25 0.416 -8.092 12.841 1.00 0.00 N ATOM 0 H ARG A 25 -0.160 -0.329 9.901 1.00 0.00 H new ATOM 0 HA ARG A 25 2.345 -1.267 10.686 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.014 -2.056 11.365 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.042 -2.952 9.860 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.741 -4.391 10.515 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.231 -3.332 11.823 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.522 -4.026 13.228 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.574 -4.381 11.907 1.00 0.00 H new ATOM 0 HE ARG A 25 1.742 -6.169 11.988 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.513 -5.542 13.217 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.813 -7.238 13.612 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.346 -8.340 12.503 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.202 -8.814 13.210 1.00 0.00 H new ATOM 373 N CYS A 26 1.405 -2.311 7.694 1.00 0.00 N ATOM 374 CA CYS A 26 1.897 -2.859 6.434 1.00 0.00 C ATOM 375 C CYS A 26 2.777 -1.839 5.720 1.00 0.00 C ATOM 376 O CYS A 26 3.783 -2.193 5.107 1.00 0.00 O ATOM 377 CB CYS A 26 0.748 -3.291 5.509 1.00 0.00 C ATOM 378 SG CYS A 26 -0.898 -3.364 6.293 1.00 0.00 S ATOM 0 H CYS A 26 0.408 -2.095 7.700 1.00 0.00 H new ATOM 0 HA CYS A 26 2.486 -3.744 6.674 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.701 -2.600 4.668 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.982 -4.274 5.101 1.00 0.00 H new ATOM 383 N ALA A 27 2.385 -0.571 5.803 1.00 0.00 N ATOM 384 CA ALA A 27 3.133 0.501 5.164 1.00 0.00 C ATOM 385 C ALA A 27 4.570 0.547 5.671 1.00 0.00 C ATOM 386 O ALA A 27 5.505 0.758 4.898 1.00 0.00 O ATOM 387 CB ALA A 27 2.443 1.837 5.396 1.00 0.00 C ATOM 0 H ALA A 27 1.553 -0.263 6.307 1.00 0.00 H new ATOM 0 HA ALA A 27 3.162 0.302 4.093 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.014 2.630 4.912 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.438 1.805 4.976 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.383 2.034 6.466 1.00 0.00 H new ATOM 393 N SER A 28 4.742 0.345 6.973 1.00 0.00 N ATOM 394 CA SER A 28 6.066 0.359 7.577 1.00 0.00 C ATOM 395 C SER A 28 6.874 -0.856 7.136 1.00 0.00 C ATOM 396 O SER A 28 8.085 -0.772 6.934 1.00 0.00 O ATOM 397 CB SER A 28 5.956 0.388 9.102 1.00 0.00 C ATOM 398 OG SER A 28 7.228 0.547 9.704 1.00 0.00 O ATOM 0 H SER A 28 3.980 0.170 7.629 1.00 0.00 H new ATOM 0 HA SER A 28 6.582 1.259 7.242 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.302 1.205 9.407 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.497 -0.536 9.454 1.00 0.00 H new ATOM 0 HG SER A 28 7.129 0.564 10.679 1.00 0.00 H new ATOM 404 N LEU A 29 6.190 -1.987 6.991 1.00 0.00 N ATOM 405 CA LEU A 29 6.836 -3.228 6.576 1.00 0.00 C ATOM 406 C LEU A 29 7.268 -3.159 5.114 1.00 0.00 C ATOM 407 O LEU A 29 8.439 -3.366 4.792 1.00 0.00 O ATOM 408 CB LEU A 29 5.887 -4.410 6.783 1.00 0.00 C ATOM 409 CG LEU A 29 6.530 -5.662 7.384 1.00 0.00 C ATOM 410 CD1 LEU A 29 6.312 -5.703 8.888 1.00 0.00 C ATOM 411 CD2 LEU A 29 5.971 -6.916 6.728 1.00 0.00 C ATOM 0 H LEU A 29 5.187 -2.070 7.155 1.00 0.00 H new ATOM 0 HA LEU A 29 7.726 -3.368 7.190 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.072 -4.092 7.433 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.445 -4.673 5.822 1.00 0.00 H new ATOM 0 HG LEU A 29 7.603 -5.624 7.193 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.776 -6.600 9.299 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.761 -4.821 9.345 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.243 -5.718 9.100 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.440 -7.796 7.168 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.894 -6.961 6.887 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.179 -6.891 5.658 1.00 0.00 H new ATOM 423 N SER A 30 6.314 -2.878 4.233 1.00 0.00 N ATOM 424 CA SER A 30 6.591 -2.792 2.804 1.00 0.00 C ATOM 425 C SER A 30 7.316 -1.494 2.456 1.00 0.00 C ATOM 426 O SER A 30 8.310 -1.503 1.730 1.00 0.00 O ATOM 427 CB SER A 30 5.290 -2.890 2.006 1.00 0.00 C ATOM 428 OG SER A 30 4.603 -1.651 1.995 1.00 0.00 O ATOM 0 H SER A 30 5.341 -2.706 4.484 1.00 0.00 H new ATOM 0 HA SER A 30 7.240 -3.626 2.540 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.509 -3.197 0.983 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.651 -3.660 2.439 1.00 0.00 H new ATOM 0 HG SER A 30 4.480 -1.353 1.069 1.00 0.00 H new ATOM 434 N GLY A 31 6.807 -0.380 2.971 1.00 0.00 N ATOM 435 CA GLY A 31 7.414 0.908 2.696 1.00 0.00 C ATOM 436 C GLY A 31 6.786 1.592 1.497 1.00 0.00 C ATOM 437 O GLY A 31 7.418 2.421 0.842 1.00 0.00 O ATOM 0 H GLY A 31 5.985 -0.347 3.574 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.314 1.549 3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.481 0.775 2.519 1.00 0.00 H new ATOM 441 N CYS A 32 5.538 1.238 1.211 1.00 0.00 N ATOM 442 CA CYS A 32 4.809 1.809 0.087 1.00 0.00 C ATOM 443 C CYS A 32 4.293 3.204 0.425 1.00 0.00 C ATOM 444 O CYS A 32 4.652 3.775 1.456 1.00 0.00 O ATOM 445 CB CYS A 32 3.649 0.889 -0.286 1.00 0.00 C ATOM 446 SG CYS A 32 4.146 -0.569 -1.256 1.00 0.00 S ATOM 0 H CYS A 32 5.007 0.552 1.748 1.00 0.00 H new ATOM 0 HA CYS A 32 5.486 1.900 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.155 0.555 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.915 1.459 -0.855 1.00 0.00 H new ATOM 451 N LYS A 33 3.454 3.754 -0.448 1.00 0.00 N ATOM 452 CA LYS A 33 2.900 5.083 -0.237 1.00 0.00 C ATOM 453 C LYS A 33 1.407 5.006 0.069 1.00 0.00 C ATOM 454 O LYS A 33 0.640 4.400 -0.676 1.00 0.00 O ATOM 455 CB LYS A 33 3.141 5.952 -1.474 1.00 0.00 C ATOM 456 CG LYS A 33 3.826 7.280 -1.172 1.00 0.00 C ATOM 457 CD LYS A 33 3.196 7.995 0.016 1.00 0.00 C ATOM 458 CE LYS A 33 1.698 8.194 -0.166 1.00 0.00 C ATOM 459 NZ LYS A 33 1.354 9.618 -0.435 1.00 0.00 N ATOM 0 H LYS A 33 3.145 3.299 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 33 3.401 5.534 0.620 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.750 5.394 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.185 6.149 -1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.882 7.104 -0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.773 7.923 -2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.377 7.419 0.923 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.676 8.964 0.152 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.347 7.574 -0.991 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.176 7.858 0.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.441 9.845 0.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.093 10.234 -0.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.286 9.771 -1.461 1.00 0.00 H new ATOM 473 N ILE A 34 1.006 5.623 1.176 1.00 0.00 N ATOM 474 CA ILE A 34 -0.389 5.623 1.586 1.00 0.00 C ATOM 475 C ILE A 34 -0.997 7.021 1.480 1.00 0.00 C ATOM 476 O ILE A 34 -1.027 7.774 2.454 1.00 0.00 O ATOM 477 CB ILE A 34 -0.543 5.103 3.031 1.00 0.00 C ATOM 478 CG1 ILE A 34 -2.021 5.022 3.420 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.223 5.988 4.007 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.571 3.615 3.388 1.00 0.00 C ATOM 0 H ILE A 34 1.630 6.129 1.804 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.923 4.955 0.910 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.121 4.099 3.079 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.149 5.432 4.422 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.603 5.648 2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.101 5.604 5.020 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.281 5.989 3.744 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.164 7.006 3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.623 3.629 3.674 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.474 3.209 2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.013 2.990 4.086 1.00 0.00 H new ATOM 492 N ILE A 35 -1.481 7.363 0.290 1.00 0.00 N ATOM 493 CA ILE A 35 -2.085 8.670 0.060 1.00 0.00 C ATOM 494 C ILE A 35 -3.333 8.864 0.917 1.00 0.00 C ATOM 495 O ILE A 35 -3.463 9.871 1.612 1.00 0.00 O ATOM 496 CB ILE A 35 -2.451 8.888 -1.424 1.00 0.00 C ATOM 497 CG1 ILE A 35 -2.901 7.581 -2.086 1.00 0.00 C ATOM 498 CG2 ILE A 35 -1.271 9.483 -2.175 1.00 0.00 C ATOM 499 CD1 ILE A 35 -4.093 7.750 -3.004 1.00 0.00 C ATOM 0 H ILE A 35 -1.467 6.754 -0.528 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.334 9.407 0.344 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.286 9.587 -1.465 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.069 7.166 -2.656 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.149 6.856 -1.310 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.542 9.632 -3.220 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.002 10.441 -1.730 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.421 8.803 -2.114 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.357 6.786 -3.438 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.939 8.136 -2.435 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.842 8.450 -3.801 1.00 0.00 H new ATOM 511 N SER A 36 -4.249 7.894 0.859 1.00 0.00 N ATOM 512 CA SER A 36 -5.499 7.943 1.625 1.00 0.00 C ATOM 513 C SER A 36 -6.591 8.690 0.862 1.00 0.00 C ATOM 514 O SER A 36 -7.777 8.523 1.143 1.00 0.00 O ATOM 515 CB SER A 36 -5.283 8.590 2.998 1.00 0.00 C ATOM 516 OG SER A 36 -4.003 8.275 3.516 1.00 0.00 O ATOM 0 H SER A 36 -4.147 7.058 0.284 1.00 0.00 H new ATOM 0 HA SER A 36 -5.825 6.914 1.773 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.388 9.672 2.914 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.053 8.248 3.690 1.00 0.00 H new ATOM 0 HG SER A 36 -3.378 9.000 3.307 1.00 0.00 H new ATOM 522 N ALA A 37 -6.188 9.505 -0.105 1.00 0.00 N ATOM 523 CA ALA A 37 -7.137 10.264 -0.907 1.00 0.00 C ATOM 524 C ALA A 37 -7.548 9.470 -2.139 1.00 0.00 C ATOM 525 O ALA A 37 -8.663 8.954 -2.217 1.00 0.00 O ATOM 526 CB ALA A 37 -6.539 11.602 -1.312 1.00 0.00 C ATOM 0 H ALA A 37 -5.210 9.657 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.026 10.451 -0.305 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.261 12.157 -1.911 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.292 12.175 -0.419 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.635 11.434 -1.897 1.00 0.00 H new ATOM 532 N SER A 38 -6.634 9.371 -3.095 1.00 0.00 N ATOM 533 CA SER A 38 -6.885 8.632 -4.328 1.00 0.00 C ATOM 534 C SER A 38 -5.748 8.835 -5.325 1.00 0.00 C ATOM 535 O SER A 38 -5.086 7.878 -5.730 1.00 0.00 O ATOM 536 CB SER A 38 -8.213 9.068 -4.956 1.00 0.00 C ATOM 537 OG SER A 38 -9.198 8.058 -4.817 1.00 0.00 O ATOM 0 H SER A 38 -5.708 9.795 -3.041 1.00 0.00 H new ATOM 0 HA SER A 38 -6.943 7.573 -4.078 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.559 9.986 -4.481 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.063 9.292 -6.012 1.00 0.00 H new ATOM 0 HG SER A 38 -9.421 7.946 -3.869 1.00 0.00 H new ATOM 543 N THR A 39 -5.524 10.086 -5.718 1.00 0.00 N ATOM 544 CA THR A 39 -4.466 10.412 -6.668 1.00 0.00 C ATOM 545 C THR A 39 -3.114 9.909 -6.173 1.00 0.00 C ATOM 546 O THR A 39 -2.683 10.242 -5.068 1.00 0.00 O ATOM 547 CB THR A 39 -4.408 11.923 -6.898 1.00 0.00 C ATOM 548 OG1 THR A 39 -5.697 12.498 -6.782 1.00 0.00 O ATOM 549 CG2 THR A 39 -3.857 12.301 -8.256 1.00 0.00 C ATOM 0 H THR A 39 -6.061 10.890 -5.393 1.00 0.00 H new ATOM 0 HA THR A 39 -4.694 9.915 -7.611 1.00 0.00 H new ATOM 0 HB THR A 39 -3.735 12.306 -6.131 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.638 13.465 -6.931 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.843 13.387 -8.354 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.843 11.915 -8.358 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.488 11.874 -9.036 1.00 0.00 H new ATOM 557 N CYS A 40 -2.449 9.104 -6.996 1.00 0.00 N ATOM 558 CA CYS A 40 -1.148 8.554 -6.638 1.00 0.00 C ATOM 559 C CYS A 40 -0.040 9.585 -6.855 1.00 0.00 C ATOM 560 O CYS A 40 -0.072 10.348 -7.820 1.00 0.00 O ATOM 561 CB CYS A 40 -0.865 7.294 -7.458 1.00 0.00 C ATOM 562 SG CYS A 40 -0.887 5.757 -6.481 1.00 0.00 S ATOM 0 H CYS A 40 -2.790 8.819 -7.914 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.167 8.293 -5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.605 7.217 -8.255 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.109 7.395 -7.936 1.00 0.00 H new ATOM 567 N PRO A 41 0.955 9.625 -5.952 1.00 0.00 N ATOM 568 CA PRO A 41 2.071 10.573 -6.047 1.00 0.00 C ATOM 569 C PRO A 41 2.926 10.352 -7.296 1.00 0.00 C ATOM 570 O PRO A 41 2.807 11.090 -8.274 1.00 0.00 O ATOM 571 CB PRO A 41 2.888 10.312 -4.777 1.00 0.00 C ATOM 572 CG PRO A 41 2.489 8.949 -4.323 1.00 0.00 C ATOM 573 CD PRO A 41 1.067 8.755 -4.768 1.00 0.00 C ATOM 0 HA PRO A 41 1.716 11.600 -6.129 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.958 10.361 -4.981 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.675 11.059 -4.012 1.00 0.00 H new ATOM 0 HG2 PRO A 41 3.139 8.189 -4.757 1.00 0.00 H new ATOM 0 HG3 PRO A 41 2.573 8.860 -3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.862 7.713 -5.015 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.360 9.043 -3.990 1.00 0.00 H new ATOM 581 N SER A 42 3.791 9.341 -7.258 1.00 0.00 N ATOM 582 CA SER A 42 4.662 9.042 -8.388 1.00 0.00 C ATOM 583 C SER A 42 3.863 8.486 -9.565 1.00 0.00 C ATOM 584 O SER A 42 3.447 9.237 -10.447 1.00 0.00 O ATOM 585 CB SER A 42 5.762 8.064 -7.971 1.00 0.00 C ATOM 586 OG SER A 42 7.027 8.703 -7.943 1.00 0.00 O ATOM 0 H SER A 42 3.906 8.718 -6.459 1.00 0.00 H new ATOM 0 HA SER A 42 5.130 9.972 -8.711 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.536 7.655 -6.986 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.790 7.225 -8.666 1.00 0.00 H new ATOM 0 HG SER A 42 7.703 8.076 -7.609 1.00 0.00 H new ATOM 592 N ASP A 43 3.642 7.169 -9.583 1.00 0.00 N ATOM 593 CA ASP A 43 2.887 6.550 -10.670 1.00 0.00 C ATOM 594 C ASP A 43 2.794 5.030 -10.520 1.00 0.00 C ATOM 595 O ASP A 43 2.751 4.311 -11.519 1.00 0.00 O ATOM 596 CB ASP A 43 3.520 6.894 -12.021 1.00 0.00 C ATOM 597 CG ASP A 43 2.491 7.314 -13.052 1.00 0.00 C ATOM 598 OD1 ASP A 43 1.401 6.707 -13.084 1.00 0.00 O ATOM 599 OD2 ASP A 43 2.776 8.253 -13.826 1.00 0.00 O ATOM 0 H ASP A 43 3.971 6.521 -8.867 1.00 0.00 H new ATOM 0 HA ASP A 43 1.875 6.952 -10.623 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.244 7.698 -11.886 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.070 6.029 -12.392 1.00 0.00 H new ATOM 604 N TYR A 44 2.743 4.537 -9.285 1.00 0.00 N ATOM 605 CA TYR A 44 2.632 3.099 -9.059 1.00 0.00 C ATOM 606 C TYR A 44 1.216 2.727 -8.615 1.00 0.00 C ATOM 607 O TYR A 44 0.923 2.685 -7.421 1.00 0.00 O ATOM 608 CB TYR A 44 3.651 2.594 -8.024 1.00 0.00 C ATOM 609 CG TYR A 44 4.358 3.668 -7.225 1.00 0.00 C ATOM 610 CD1 TYR A 44 5.487 4.305 -7.723 1.00 0.00 C ATOM 611 CD2 TYR A 44 3.909 4.026 -5.961 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.144 5.271 -6.985 1.00 0.00 C ATOM 613 CE2 TYR A 44 4.561 4.988 -5.216 1.00 0.00 C ATOM 614 CZ TYR A 44 5.678 5.608 -5.731 1.00 0.00 C ATOM 615 OH TYR A 44 6.330 6.567 -4.992 1.00 0.00 O ATOM 0 H TYR A 44 2.776 5.103 -8.437 1.00 0.00 H new ATOM 0 HA TYR A 44 2.852 2.613 -10.010 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.138 1.928 -7.330 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.402 1.997 -8.541 1.00 0.00 H new ATOM 0 HD1 TYR A 44 5.857 4.041 -8.703 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.033 3.543 -5.553 1.00 0.00 H new ATOM 0 HE1 TYR A 44 7.018 5.760 -7.388 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.197 5.253 -4.234 1.00 0.00 H new ATOM 0 HH TYR A 44 5.872 6.686 -4.134 1.00 0.00 H new ATOM 625 N PRO A 45 0.314 2.451 -9.578 1.00 0.00 N ATOM 626 CA PRO A 45 -1.076 2.085 -9.281 1.00 0.00 C ATOM 627 C PRO A 45 -1.177 0.885 -8.344 1.00 0.00 C ATOM 628 O PRO A 45 -1.179 -0.263 -8.786 1.00 0.00 O ATOM 629 CB PRO A 45 -1.673 1.748 -10.655 1.00 0.00 C ATOM 630 CG PRO A 45 -0.505 1.584 -11.568 1.00 0.00 C ATOM 631 CD PRO A 45 0.571 2.476 -11.026 1.00 0.00 C ATOM 0 HA PRO A 45 -1.600 2.891 -8.767 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.268 0.836 -10.611 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.333 2.543 -11.002 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.174 0.546 -11.596 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -0.766 1.863 -12.589 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.566 2.102 -11.267 1.00 0.00 H new ATOM 0 HD3 PRO A 45 0.503 3.485 -11.432 1.00 0.00 H new ATOM 639 N LYS A 46 -1.260 1.165 -7.049 1.00 0.00 N ATOM 640 CA LYS A 46 -1.362 0.121 -6.036 1.00 0.00 C ATOM 641 C LYS A 46 -2.819 -0.194 -5.719 1.00 0.00 C ATOM 642 O LYS A 46 -3.424 0.545 -4.915 1.00 0.00 O ATOM 643 CB LYS A 46 -0.625 0.570 -4.779 1.00 0.00 C ATOM 644 CG LYS A 46 -0.884 -0.272 -3.541 1.00 0.00 C ATOM 645 CD LYS A 46 -0.346 0.421 -2.300 1.00 0.00 C ATOM 646 CE LYS A 46 -0.438 -0.463 -1.071 1.00 0.00 C ATOM 647 NZ LYS A 46 0.446 0.023 0.022 1.00 0.00 N ATOM 648 OXT LYS A 46 -3.346 -1.180 -6.277 1.00 0.00 O ATOM 0 H LYS A 46 -1.259 2.113 -6.673 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.905 -0.791 -6.419 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.446 0.566 -4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.904 1.601 -4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.954 -0.447 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.411 -1.248 -3.653 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.693 0.705 -2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.905 1.341 -2.128 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.469 -0.492 -0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.163 -1.484 -1.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.115 -0.357 0.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.421 -0.296 -0.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.422 1.062 0.052 1.00 0.00 H new