USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 352 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 35 CYS SG : rot 100:sc= 1.56 USER MOD Set 1.2: A 38 CYS SG : rot 29:sc= -0.0136 USER MOD Set 1.3: A 51 HIS : no HD1:sc= -0.153 K(o=0.68,f=-0.32) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.707 K(o=0.68,f=-0.65) USER MOD Set 2.1: A 6 CYS SG : rot -160:sc= 0.402 USER MOD Set 2.2: A 9 CYS SG : rot -82:sc= 0.735 USER MOD Set 2.3: A 22 HIS : no HE2:sc= 0.145 K(o=2.5,f=1) USER MOD Set 2.4: A 25 THR OG1 : rot -61:sc= 1.22 USER MOD Set 2.5: A 26 HIS : no HD1:sc= 0.00661 K(o=2.5,f=1.9) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 10 SER OG : rot -15:sc= 0.00545 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 15 SER OG : rot 180:sc= 0.265 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 33 TYR OH : rot 180:sc= -0.0473 USER MOD Single : A 34 MET CE :methyl -179:sc= -0.0257 (180deg=-0.0303) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0624 USER MOD Single : A 47 THR OG1 : rot -120:sc= -0.944 USER MOD Single : A 49 THR OG1 : rot 128:sc= 0.724 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -78:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.318 15.941 6.814 1.00 0.00 N ATOM 57 CA LYS A 5 -1.085 15.535 7.490 1.00 0.00 C ATOM 58 C LYS A 5 -0.976 14.008 7.452 1.00 0.00 C ATOM 59 O LYS A 5 -1.963 13.295 7.668 1.00 0.00 O ATOM 60 CB LYS A 5 -1.093 16.044 8.955 1.00 0.00 C ATOM 61 CG LYS A 5 0.167 15.678 9.780 1.00 0.00 C ATOM 62 CD LYS A 5 0.058 16.153 11.241 1.00 0.00 C ATOM 63 CE LYS A 5 1.252 15.721 12.102 1.00 0.00 C ATOM 64 NZ LYS A 5 1.095 16.165 13.510 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.224 15.969 6.982 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.202 17.129 8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.970 15.640 9.460 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.312 14.598 9.760 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.046 16.127 9.318 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.022 17.240 11.259 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.860 15.759 11.678 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.351 14.636 12.070 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.170 16.137 11.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.919 15.857 14.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.025 17.202 13.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.231 15.747 13.911 1.00 0.00 H new ATOM 78 N CYS A 6 0.231 13.527 7.177 1.00 0.00 N ATOM 79 CA CYS A 6 0.565 12.105 7.151 1.00 0.00 C ATOM 80 C CYS A 6 1.130 11.712 8.531 1.00 0.00 C ATOM 81 O CYS A 6 2.347 11.674 8.737 1.00 0.00 O ATOM 82 CB CYS A 6 1.574 11.874 6.013 1.00 0.00 C ATOM 83 SG CYS A 6 2.246 10.208 5.865 1.00 0.00 S ATOM 0 H CYS A 6 1.025 14.129 6.960 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.308 11.480 6.961 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.091 12.133 5.071 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.405 12.567 6.147 1.00 0.00 H new ATOM 0 HG CYS A 6 3.354 10.246 5.186 1.00 0.00 H new ATOM 88 N ASN A 7 0.195 11.458 9.471 1.00 0.00 N ATOM 89 CA ASN A 7 0.456 11.323 10.926 1.00 0.00 C ATOM 90 C ASN A 7 1.485 10.224 11.302 1.00 0.00 C ATOM 91 O ASN A 7 2.258 10.416 12.247 1.00 0.00 O ATOM 92 CB ASN A 7 -0.894 11.068 11.661 1.00 0.00 C ATOM 93 CG ASN A 7 -0.762 10.983 13.189 1.00 0.00 C ATOM 94 OD1 ASN A 7 -0.840 11.993 13.880 1.00 0.00 O ATOM 95 ND2 ASN A 7 -0.565 9.786 13.725 1.00 0.00 N ATOM 0 H ASN A 7 -0.790 11.337 9.236 1.00 0.00 H new ATOM 0 HA ASN A 7 0.911 12.260 11.246 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.590 11.868 11.410 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.329 10.139 11.291 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.474 9.689 14.736 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.504 8.963 13.126 1.00 0.00 H new ATOM 102 N VAL A 8 1.491 9.091 10.567 1.00 0.00 N ATOM 103 CA VAL A 8 2.293 7.884 10.932 1.00 0.00 C ATOM 104 C VAL A 8 3.809 8.211 11.025 1.00 0.00 C ATOM 105 O VAL A 8 4.485 7.795 11.969 1.00 0.00 O ATOM 106 CB VAL A 8 2.060 6.702 9.911 1.00 0.00 C ATOM 107 CG1 VAL A 8 2.786 5.402 10.347 1.00 0.00 C ATOM 108 CG2 VAL A 8 0.554 6.459 9.679 1.00 0.00 C ATOM 0 H VAL A 8 0.949 8.979 9.711 1.00 0.00 H new ATOM 0 HA VAL A 8 1.948 7.565 11.915 1.00 0.00 H new ATOM 0 HB VAL A 8 2.501 7.004 8.961 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.597 4.617 9.615 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.858 5.588 10.411 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.413 5.087 11.322 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.422 5.640 8.972 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.077 6.202 10.625 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.097 7.363 9.276 1.00 0.00 H new ATOM 118 N CYS A 9 4.317 8.946 10.026 1.00 0.00 N ATOM 119 CA CYS A 9 5.718 9.455 10.017 1.00 0.00 C ATOM 120 C CYS A 9 5.794 10.867 10.611 1.00 0.00 C ATOM 121 O CYS A 9 6.847 11.286 11.091 1.00 0.00 O ATOM 122 CB CYS A 9 6.278 9.502 8.590 1.00 0.00 C ATOM 123 SG CYS A 9 5.607 10.834 7.554 1.00 0.00 S ATOM 0 H CYS A 9 3.781 9.210 9.200 1.00 0.00 H new ATOM 0 HA CYS A 9 6.310 8.768 10.622 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.361 9.612 8.643 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.078 8.547 8.104 1.00 0.00 H new ATOM 0 HG CYS A 9 4.465 10.463 7.055 1.00 0.00 H new ATOM 128 N SER A 10 4.668 11.580 10.450 1.00 0.00 N ATOM 129 CA SER A 10 4.335 12.927 11.025 1.00 0.00 C ATOM 130 C SER A 10 4.550 14.078 10.013 1.00 0.00 C ATOM 131 O SER A 10 4.336 15.247 10.353 1.00 0.00 O ATOM 132 CB SER A 10 5.070 13.241 12.360 1.00 0.00 C ATOM 133 OG SER A 10 4.841 12.232 13.332 1.00 0.00 O ATOM 0 H SER A 10 3.903 11.221 9.879 1.00 0.00 H new ATOM 0 HA SER A 10 3.271 12.865 11.253 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.140 13.332 12.174 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.731 14.202 12.746 1.00 0.00 H new ATOM 0 HG SER A 10 4.086 11.674 13.052 1.00 0.00 H new ATOM 139 N ARG A 11 4.933 13.745 8.763 1.00 0.00 N ATOM 140 CA ARG A 11 5.230 14.750 7.722 1.00 0.00 C ATOM 141 C ARG A 11 3.935 15.254 7.076 1.00 0.00 C ATOM 142 O ARG A 11 2.977 14.501 6.937 1.00 0.00 O ATOM 143 CB ARG A 11 6.201 14.176 6.655 1.00 0.00 C ATOM 144 CG ARG A 11 7.598 13.790 7.200 1.00 0.00 C ATOM 145 CD ARG A 11 8.341 14.972 7.862 1.00 0.00 C ATOM 146 NE ARG A 11 9.705 14.590 8.285 1.00 0.00 N ATOM 147 CZ ARG A 11 10.448 15.230 9.207 1.00 0.00 C ATOM 148 NH1 ARG A 11 9.962 16.263 9.888 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 11.679 14.811 9.465 1.00 0.00 N ATOM 0 H ARG A 11 5.044 12.781 8.449 1.00 0.00 H new ATOM 0 HA ARG A 11 5.724 15.597 8.197 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.745 13.295 6.203 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.325 14.913 5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.488 12.986 7.927 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.205 13.400 6.383 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.397 15.805 7.162 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.775 15.320 8.727 1.00 0.00 H new ATOM 0 HE ARG A 11 10.119 13.771 7.840 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.009 16.584 9.716 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.542 16.734 10.582 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.059 14.007 8.966 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.246 15.293 10.163 1.00 0.00 H new ATOM 163 N THR A 12 3.929 16.528 6.694 1.00 0.00 N ATOM 164 CA THR A 12 2.747 17.204 6.135 1.00 0.00 C ATOM 165 C THR A 12 2.817 17.248 4.596 1.00 0.00 C ATOM 166 O THR A 12 3.848 16.903 3.995 1.00 0.00 O ATOM 167 CB THR A 12 2.612 18.650 6.721 1.00 0.00 C ATOM 168 OG1 THR A 12 1.385 19.266 6.287 1.00 0.00 O ATOM 169 CG2 THR A 12 3.798 19.552 6.341 1.00 0.00 C ATOM 0 H THR A 12 4.749 17.131 6.762 1.00 0.00 H new ATOM 0 HA THR A 12 1.863 16.633 6.419 1.00 0.00 H new ATOM 0 HB THR A 12 2.606 18.543 7.806 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.320 20.168 6.665 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.655 20.543 6.772 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.722 19.119 6.725 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.860 19.634 5.256 1.00 0.00 H new ATOM 177 N PHE A 13 1.700 17.664 3.980 1.00 0.00 N ATOM 178 CA PHE A 13 1.607 17.860 2.524 1.00 0.00 C ATOM 179 C PHE A 13 2.291 19.157 2.067 1.00 0.00 C ATOM 180 O PHE A 13 2.682 20.006 2.874 1.00 0.00 O ATOM 181 CB PHE A 13 0.117 17.889 2.069 1.00 0.00 C ATOM 182 CG PHE A 13 -0.727 19.114 2.503 1.00 0.00 C ATOM 183 CD1 PHE A 13 -0.743 19.564 3.824 1.00 0.00 C ATOM 184 CD2 PHE A 13 -1.519 19.799 1.580 1.00 0.00 C ATOM 185 CE1 PHE A 13 -1.517 20.644 4.201 1.00 0.00 C ATOM 186 CE2 PHE A 13 -2.291 20.879 1.958 1.00 0.00 C ATOM 187 CZ PHE A 13 -2.286 21.306 3.267 1.00 0.00 C ATOM 0 H PHE A 13 0.835 17.874 4.477 1.00 0.00 H new ATOM 0 HA PHE A 13 2.123 17.018 2.063 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.094 17.830 0.981 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.370 16.990 2.447 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.140 19.059 4.564 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.528 19.477 0.549 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.520 20.971 5.230 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.900 21.390 1.226 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.883 22.157 3.561 1.00 0.00 H new ATOM 197 N PHE A 14 2.431 19.265 0.743 1.00 0.00 N ATOM 198 CA PHE A 14 2.942 20.452 0.050 1.00 0.00 C ATOM 199 C PHE A 14 1.756 21.011 -0.743 1.00 0.00 C ATOM 200 O PHE A 14 1.321 22.146 -0.541 1.00 0.00 O ATOM 201 CB PHE A 14 4.114 20.060 -0.892 1.00 0.00 C ATOM 202 CG PHE A 14 5.202 19.226 -0.209 1.00 0.00 C ATOM 203 CD1 PHE A 14 5.114 17.827 -0.168 1.00 0.00 C ATOM 204 CD2 PHE A 14 6.305 19.833 0.389 1.00 0.00 C ATOM 205 CE1 PHE A 14 6.091 17.074 0.459 1.00 0.00 C ATOM 206 CE2 PHE A 14 7.281 19.078 1.010 1.00 0.00 C ATOM 207 CZ PHE A 14 7.178 17.702 1.043 1.00 0.00 C ATOM 0 H PHE A 14 2.185 18.508 0.105 1.00 0.00 H new ATOM 0 HA PHE A 14 3.335 21.195 0.744 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.716 19.499 -1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.564 20.968 -1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.274 17.331 -0.631 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.398 20.909 0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.006 15.998 0.493 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.127 19.566 1.471 1.00 0.00 H new ATOM 0 HZ PHE A 14 7.946 17.115 1.525 1.00 0.00 H new ATOM 217 N SER A 15 1.241 20.158 -1.640 1.00 0.00 N ATOM 218 CA SER A 15 -0.077 20.301 -2.266 1.00 0.00 C ATOM 219 C SER A 15 -0.946 19.129 -1.787 1.00 0.00 C ATOM 220 O SER A 15 -0.427 18.193 -1.154 1.00 0.00 O ATOM 221 CB SER A 15 0.059 20.294 -3.803 1.00 0.00 C ATOM 222 OG SER A 15 0.579 19.057 -4.275 1.00 0.00 O ATOM 0 H SER A 15 1.744 19.329 -1.957 1.00 0.00 H new ATOM 0 HA SER A 15 -0.538 21.248 -1.985 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.915 20.477 -4.256 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.714 21.108 -4.115 1.00 0.00 H new ATOM 0 HG SER A 15 0.651 19.084 -5.252 1.00 0.00 H new ATOM 228 N GLU A 16 -2.250 19.158 -2.088 1.00 0.00 N ATOM 229 CA GLU A 16 -3.184 18.112 -1.636 1.00 0.00 C ATOM 230 C GLU A 16 -2.882 16.772 -2.330 1.00 0.00 C ATOM 231 O GLU A 16 -3.009 15.710 -1.712 1.00 0.00 O ATOM 232 CB GLU A 16 -4.641 18.558 -1.870 1.00 0.00 C ATOM 233 CG GLU A 16 -5.050 19.803 -1.055 1.00 0.00 C ATOM 234 CD GLU A 16 -6.525 20.186 -1.233 1.00 0.00 C ATOM 235 OE1 GLU A 16 -7.380 19.672 -0.471 1.00 0.00 O1- ATOM 236 OE2 GLU A 16 -6.842 21.000 -2.122 1.00 0.00 O ATOM 0 H GLU A 16 -2.686 19.894 -2.643 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.049 17.961 -0.565 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.781 18.767 -2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.308 17.734 -1.617 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.855 19.618 0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.425 20.645 -1.352 1.00 0.00 H new ATOM 243 N ASN A 17 -2.453 16.842 -3.610 1.00 0.00 N ATOM 244 CA ASN A 17 -1.972 15.666 -4.368 1.00 0.00 C ATOM 245 C ASN A 17 -0.562 15.269 -3.889 1.00 0.00 C ATOM 246 O ASN A 17 -0.175 14.101 -3.970 1.00 0.00 O ATOM 247 CB ASN A 17 -1.962 15.952 -5.895 1.00 0.00 C ATOM 248 CG ASN A 17 -3.338 16.318 -6.463 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.373 15.889 -5.954 1.00 0.00 O ATOM 250 ND2 ASN A 17 -3.355 17.103 -7.528 1.00 0.00 N ATOM 0 H ASN A 17 -2.431 17.711 -4.144 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.657 14.838 -4.185 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.267 16.766 -6.098 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.585 15.073 -6.418 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.244 17.369 -7.951 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.479 17.442 -7.926 1.00 0.00 H new ATOM 257 N GLY A 18 0.192 16.278 -3.402 1.00 0.00 N ATOM 258 CA GLY A 18 1.513 16.079 -2.798 1.00 0.00 C ATOM 259 C GLY A 18 1.454 15.145 -1.591 1.00 0.00 C ATOM 260 O GLY A 18 2.365 14.342 -1.382 1.00 0.00 O ATOM 0 H GLY A 18 -0.106 17.253 -3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.194 15.667 -3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.921 17.042 -2.492 1.00 0.00 H new ATOM 264 N LEU A 19 0.353 15.247 -0.807 1.00 0.00 N ATOM 265 CA LEU A 19 0.057 14.317 0.302 1.00 0.00 C ATOM 266 C LEU A 19 -0.092 12.890 -0.238 1.00 0.00 C ATOM 267 O LEU A 19 0.481 11.956 0.306 1.00 0.00 O ATOM 268 CB LEU A 19 -1.246 14.755 1.051 1.00 0.00 C ATOM 269 CG LEU A 19 -1.537 14.118 2.469 1.00 0.00 C ATOM 270 CD1 LEU A 19 -2.157 12.703 2.382 1.00 0.00 C ATOM 271 CD2 LEU A 19 -0.270 14.122 3.368 1.00 0.00 C ATOM 0 H LEU A 19 -0.351 15.975 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 19 0.885 14.341 1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.214 15.838 1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.094 14.531 0.404 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.287 14.755 2.937 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.333 12.320 3.387 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.103 12.753 1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.473 12.038 1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.508 13.677 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.519 13.544 2.887 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.069 15.148 3.515 1.00 0.00 H new ATOM 283 N ARG A 20 -0.874 12.771 -1.319 1.00 0.00 N ATOM 284 CA ARG A 20 -1.272 11.479 -1.918 1.00 0.00 C ATOM 285 C ARG A 20 -0.049 10.707 -2.461 1.00 0.00 C ATOM 286 O ARG A 20 0.035 9.485 -2.316 1.00 0.00 O ATOM 287 CB ARG A 20 -2.305 11.722 -3.052 1.00 0.00 C ATOM 288 CG ARG A 20 -3.481 12.653 -2.675 1.00 0.00 C ATOM 289 CD ARG A 20 -4.269 12.195 -1.444 1.00 0.00 C ATOM 290 NE ARG A 20 -5.346 13.154 -1.123 1.00 0.00 N ATOM 291 CZ ARG A 20 -6.324 12.956 -0.226 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.395 11.839 0.480 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -7.253 13.884 -0.056 1.00 0.00 N ATOM 0 H ARG A 20 -1.256 13.577 -1.813 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.728 10.868 -1.139 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.786 12.147 -3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.709 10.760 -3.367 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.093 13.655 -2.493 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.161 12.724 -3.524 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.696 11.209 -1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.597 12.098 -0.592 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.346 14.042 -1.626 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.697 11.107 0.348 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.147 11.710 1.156 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.222 14.743 -0.605 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.999 13.740 0.624 1.00 0.00 H new ATOM 307 N GLU A 21 0.899 11.454 -3.069 1.00 0.00 N ATOM 308 CA GLU A 21 2.168 10.902 -3.573 1.00 0.00 C ATOM 309 C GLU A 21 3.058 10.468 -2.395 1.00 0.00 C ATOM 310 O GLU A 21 3.611 9.360 -2.377 1.00 0.00 O ATOM 311 CB GLU A 21 2.916 11.964 -4.424 1.00 0.00 C ATOM 312 CG GLU A 21 4.253 11.473 -5.023 1.00 0.00 C ATOM 313 CD GLU A 21 5.063 12.593 -5.684 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.853 12.871 -6.884 1.00 0.00 O1- ATOM 315 OE2 GLU A 21 5.903 13.218 -5.007 1.00 0.00 O ATOM 0 H GLU A 21 0.802 12.458 -3.222 1.00 0.00 H new ATOM 0 HA GLU A 21 1.947 10.036 -4.197 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.264 12.286 -5.236 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.109 12.839 -3.804 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.852 11.017 -4.235 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.050 10.696 -5.760 1.00 0.00 H new ATOM 322 N HIS A 22 3.175 11.379 -1.414 1.00 0.00 N ATOM 323 CA HIS A 22 3.952 11.164 -0.178 1.00 0.00 C ATOM 324 C HIS A 22 3.394 9.959 0.627 1.00 0.00 C ATOM 325 O HIS A 22 4.132 9.288 1.349 1.00 0.00 O ATOM 326 CB HIS A 22 3.953 12.475 0.677 1.00 0.00 C ATOM 327 CG HIS A 22 4.535 12.310 2.047 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.870 12.284 2.314 1.00 0.00 N ATOM 329 CD2 HIS A 22 3.921 11.992 3.206 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.024 11.935 3.591 1.00 0.00 C ATOM 331 NE2 HIS A 22 4.863 11.732 4.182 1.00 0.00 N ATOM 0 H HIS A 22 2.729 12.295 -1.456 1.00 0.00 H new ATOM 0 HA HIS A 22 4.982 10.923 -0.442 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.515 13.243 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.929 12.836 0.770 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.619 12.494 1.654 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.851 11.947 3.349 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.981 11.831 4.081 1.00 0.00 H new ATOM 339 N LEU A 23 2.087 9.708 0.491 1.00 0.00 N ATOM 340 CA LEU A 23 1.393 8.610 1.182 1.00 0.00 C ATOM 341 C LEU A 23 1.894 7.236 0.678 1.00 0.00 C ATOM 342 O LEU A 23 2.012 6.279 1.453 1.00 0.00 O ATOM 343 CB LEU A 23 -0.142 8.734 0.962 1.00 0.00 C ATOM 344 CG LEU A 23 -1.038 8.038 2.034 1.00 0.00 C ATOM 345 CD1 LEU A 23 -0.992 8.806 3.377 1.00 0.00 C ATOM 346 CD2 LEU A 23 -2.488 7.869 1.531 1.00 0.00 C ATOM 0 H LEU A 23 1.475 10.264 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 23 1.610 8.681 2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.402 9.792 0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.385 8.316 -0.015 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.636 7.040 2.208 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.624 8.301 4.107 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.034 8.835 3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.353 9.823 3.227 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.086 7.381 2.301 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.912 8.848 1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.491 7.258 0.628 1.00 0.00 H new ATOM 358 N GLN A 24 2.255 7.182 -0.625 1.00 0.00 N ATOM 359 CA GLN A 24 2.630 5.942 -1.329 1.00 0.00 C ATOM 360 C GLN A 24 4.028 5.455 -0.912 1.00 0.00 C ATOM 361 O GLN A 24 4.372 4.296 -1.145 1.00 0.00 O ATOM 362 CB GLN A 24 2.593 6.178 -2.858 1.00 0.00 C ATOM 363 CG GLN A 24 1.231 6.645 -3.401 1.00 0.00 C ATOM 364 CD GLN A 24 1.231 6.964 -4.900 1.00 0.00 C ATOM 365 OE1 GLN A 24 2.241 7.389 -5.465 1.00 0.00 O ATOM 366 NE2 GLN A 24 0.099 6.774 -5.550 1.00 0.00 N ATOM 0 H GLN A 24 2.293 8.009 -1.220 1.00 0.00 H new ATOM 0 HA GLN A 24 1.911 5.170 -1.056 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.347 6.922 -3.116 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.873 5.253 -3.362 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.489 5.871 -3.205 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.918 7.533 -2.852 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.720 6.421 -5.055 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.043 6.980 -6.547 1.00 0.00 H new ATOM 375 N THR A 25 4.828 6.351 -0.298 1.00 0.00 N ATOM 376 CA THR A 25 6.166 6.014 0.222 1.00 0.00 C ATOM 377 C THR A 25 6.081 5.064 1.449 1.00 0.00 C ATOM 378 O THR A 25 7.096 4.500 1.879 1.00 0.00 O ATOM 379 CB THR A 25 6.957 7.313 0.604 1.00 0.00 C ATOM 380 OG1 THR A 25 6.409 7.915 1.790 1.00 0.00 O ATOM 381 CG2 THR A 25 6.955 8.354 -0.537 1.00 0.00 C ATOM 0 H THR A 25 4.564 7.325 -0.150 1.00 0.00 H new ATOM 0 HA THR A 25 6.701 5.494 -0.573 1.00 0.00 H new ATOM 0 HB THR A 25 7.987 7.006 0.787 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.478 8.173 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.515 9.236 -0.226 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.420 7.923 -1.424 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.929 8.639 -0.768 1.00 0.00 H new ATOM 389 N HIS A 26 4.858 4.915 2.007 1.00 0.00 N ATOM 390 CA HIS A 26 4.582 4.043 3.172 1.00 0.00 C ATOM 391 C HIS A 26 3.618 2.908 2.769 1.00 0.00 C ATOM 392 O HIS A 26 3.544 1.873 3.444 1.00 0.00 O ATOM 393 CB HIS A 26 3.960 4.863 4.331 1.00 0.00 C ATOM 394 CG HIS A 26 4.639 6.176 4.608 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.806 6.301 5.309 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.244 7.443 4.320 1.00 0.00 C ATOM 397 CE1 HIS A 26 6.072 7.602 5.438 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.146 8.352 4.864 1.00 0.00 N ATOM 0 H HIS A 26 4.030 5.399 1.660 1.00 0.00 H new ATOM 0 HA HIS A 26 5.526 3.614 3.509 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.912 5.053 4.101 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.983 4.259 5.238 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.362 7.705 3.754 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.938 7.995 5.949 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.103 9.370 4.828 1.00 0.00 H new ATOM 501 N TYR A 33 14.390 -2.270 8.773 1.00 0.00 N ATOM 502 CA TYR A 33 15.825 -2.601 8.801 1.00 0.00 C ATOM 503 C TYR A 33 16.097 -4.103 8.595 1.00 0.00 C ATOM 504 O TYR A 33 15.842 -4.932 9.471 1.00 0.00 O ATOM 505 CB TYR A 33 16.455 -2.064 10.110 1.00 0.00 C ATOM 506 CG TYR A 33 16.538 -0.533 10.118 1.00 0.00 C ATOM 507 CD1 TYR A 33 17.616 0.118 9.521 1.00 0.00 C ATOM 508 CD2 TYR A 33 15.527 0.256 10.665 1.00 0.00 C ATOM 509 CE1 TYR A 33 17.691 1.492 9.484 1.00 0.00 C ATOM 510 CE2 TYR A 33 15.598 1.632 10.620 1.00 0.00 C ATOM 511 CZ TYR A 33 16.680 2.241 10.030 1.00 0.00 C ATOM 512 OH TYR A 33 16.744 3.616 9.982 1.00 0.00 O ATOM 0 HA TYR A 33 16.303 -2.108 7.955 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.864 -2.400 10.962 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.454 -2.482 10.230 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.408 -0.467 9.078 1.00 0.00 H new ATOM 0 HD2 TYR A 33 14.676 -0.218 11.131 1.00 0.00 H new ATOM 0 HE1 TYR A 33 18.541 1.977 9.028 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.806 2.230 11.047 1.00 0.00 H new ATOM 0 HH TYR A 33 15.949 3.996 10.412 1.00 0.00 H new ATOM 522 N MET A 34 16.612 -4.413 7.395 1.00 0.00 N ATOM 523 CA MET A 34 17.042 -5.753 6.990 1.00 0.00 C ATOM 524 C MET A 34 18.576 -5.812 7.108 1.00 0.00 C ATOM 525 O MET A 34 19.258 -4.839 6.765 1.00 0.00 O ATOM 526 CB MET A 34 16.594 -6.039 5.525 1.00 0.00 C ATOM 527 CG MET A 34 17.036 -7.406 4.967 1.00 0.00 C ATOM 528 SD MET A 34 16.742 -7.611 3.194 1.00 0.00 S ATOM 529 CE MET A 34 14.958 -7.562 3.091 1.00 0.00 C ATOM 0 H MET A 34 16.743 -3.716 6.662 1.00 0.00 H new ATOM 0 HA MET A 34 16.589 -6.510 7.631 1.00 0.00 H new ATOM 0 HB2 MET A 34 15.507 -5.976 5.474 1.00 0.00 H new ATOM 0 HB3 MET A 34 16.989 -5.254 4.880 1.00 0.00 H new ATOM 0 HG2 MET A 34 18.099 -7.541 5.166 1.00 0.00 H new ATOM 0 HG3 MET A 34 16.509 -8.194 5.505 1.00 0.00 H new ATOM 0 HE1 MET A 34 14.650 -7.695 2.054 1.00 0.00 H new ATOM 0 HE2 MET A 34 14.536 -8.361 3.701 1.00 0.00 H new ATOM 0 HE3 MET A 34 14.599 -6.600 3.455 1.00 0.00 H new ATOM 539 N CYS A 35 19.098 -6.944 7.585 1.00 0.00 N ATOM 540 CA CYS A 35 20.541 -7.155 7.798 1.00 0.00 C ATOM 541 C CYS A 35 21.349 -6.978 6.492 1.00 0.00 C ATOM 542 O CYS A 35 20.961 -7.526 5.460 1.00 0.00 O ATOM 543 CB CYS A 35 20.770 -8.560 8.368 1.00 0.00 C ATOM 544 SG CYS A 35 22.519 -9.069 8.459 1.00 0.00 S ATOM 0 H CYS A 35 18.529 -7.752 7.839 1.00 0.00 H new ATOM 0 HA CYS A 35 20.892 -6.402 8.504 1.00 0.00 H new ATOM 0 HB2 CYS A 35 20.340 -8.606 9.368 1.00 0.00 H new ATOM 0 HB3 CYS A 35 20.228 -9.279 7.754 1.00 0.00 H new ATOM 0 HG CYS A 35 22.954 -8.912 9.674 1.00 0.00 H new ATOM 549 N PRO A 36 22.461 -6.174 6.509 1.00 0.00 N ATOM 550 CA PRO A 36 23.386 -6.069 5.356 1.00 0.00 C ATOM 551 C PRO A 36 24.075 -7.412 5.038 1.00 0.00 C ATOM 552 O PRO A 36 24.213 -7.781 3.873 1.00 0.00 O ATOM 553 CB PRO A 36 24.432 -4.998 5.806 1.00 0.00 C ATOM 554 CG PRO A 36 23.749 -4.248 6.905 1.00 0.00 C ATOM 555 CD PRO A 36 22.871 -5.259 7.610 1.00 0.00 C ATOM 0 HA PRO A 36 22.862 -5.796 4.440 1.00 0.00 H new ATOM 0 HB2 PRO A 36 25.353 -5.465 6.156 1.00 0.00 H new ATOM 0 HB3 PRO A 36 24.703 -4.337 4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 36 24.475 -3.814 7.592 1.00 0.00 H new ATOM 0 HG3 PRO A 36 23.156 -3.425 6.507 1.00 0.00 H new ATOM 0 HD2 PRO A 36 23.414 -5.788 8.393 1.00 0.00 H new ATOM 0 HD3 PRO A 36 22.010 -4.786 8.083 1.00 0.00 H new ATOM 563 N ILE A 37 24.473 -8.143 6.104 1.00 0.00 N ATOM 564 CA ILE A 37 25.352 -9.313 5.986 1.00 0.00 C ATOM 565 C ILE A 37 24.584 -10.601 5.577 1.00 0.00 C ATOM 566 O ILE A 37 24.959 -11.259 4.598 1.00 0.00 O ATOM 567 CB ILE A 37 26.118 -9.533 7.347 1.00 0.00 C ATOM 568 CG1 ILE A 37 26.750 -8.186 7.854 1.00 0.00 C ATOM 569 CG2 ILE A 37 27.199 -10.629 7.203 1.00 0.00 C ATOM 570 CD1 ILE A 37 27.435 -8.252 9.212 1.00 0.00 C ATOM 0 H ILE A 37 24.192 -7.934 7.062 1.00 0.00 H new ATOM 0 HA ILE A 37 26.065 -9.112 5.187 1.00 0.00 H new ATOM 0 HB ILE A 37 25.396 -9.870 8.090 1.00 0.00 H new ATOM 0 HG12 ILE A 37 27.477 -7.846 7.116 1.00 0.00 H new ATOM 0 HG13 ILE A 37 25.965 -7.431 7.899 1.00 0.00 H new ATOM 0 HG21 ILE A 37 27.712 -10.761 8.155 1.00 0.00 H new ATOM 0 HG22 ILE A 37 26.729 -11.568 6.911 1.00 0.00 H new ATOM 0 HG23 ILE A 37 27.919 -10.332 6.441 1.00 0.00 H new ATOM 0 HD11 ILE A 37 27.836 -7.270 9.466 1.00 0.00 H new ATOM 0 HD12 ILE A 37 26.713 -8.556 9.970 1.00 0.00 H new ATOM 0 HD13 ILE A 37 28.248 -8.977 9.175 1.00 0.00 H new ATOM 582 N CYS A 38 23.513 -10.969 6.321 1.00 0.00 N ATOM 583 CA CYS A 38 22.705 -12.164 5.999 1.00 0.00 C ATOM 584 C CYS A 38 21.177 -11.902 5.881 1.00 0.00 C ATOM 585 O CYS A 38 20.401 -12.845 5.746 1.00 0.00 O ATOM 586 CB CYS A 38 23.055 -13.324 6.977 1.00 0.00 C ATOM 587 SG CYS A 38 22.912 -13.068 8.800 1.00 0.00 S ATOM 0 H CYS A 38 23.192 -10.457 7.143 1.00 0.00 H new ATOM 0 HA CYS A 38 22.982 -12.468 4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 38 22.419 -14.170 6.717 1.00 0.00 H new ATOM 0 HB3 CYS A 38 24.083 -13.623 6.771 1.00 0.00 H new ATOM 0 HG CYS A 38 21.989 -12.186 9.043 1.00 0.00 H new ATOM 592 N GLY A 39 20.768 -10.624 5.898 1.00 0.00 N ATOM 593 CA GLY A 39 19.432 -10.178 5.454 1.00 0.00 C ATOM 594 C GLY A 39 18.197 -10.672 6.214 1.00 0.00 C ATOM 595 O GLY A 39 17.142 -10.902 5.608 1.00 0.00 O ATOM 0 H GLY A 39 21.360 -9.860 6.224 1.00 0.00 H new ATOM 0 HA2 GLY A 39 19.422 -9.088 5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 39 19.316 -10.471 4.411 1.00 0.00 H new ATOM 599 N GLU A 40 18.326 -10.814 7.535 1.00 0.00 N ATOM 600 CA GLU A 40 17.193 -10.949 8.463 1.00 0.00 C ATOM 601 C GLU A 40 16.438 -9.611 8.549 1.00 0.00 C ATOM 602 O GLU A 40 17.045 -8.582 8.865 1.00 0.00 O ATOM 603 CB GLU A 40 17.684 -11.349 9.893 1.00 0.00 C ATOM 604 CG GLU A 40 18.401 -12.715 10.024 1.00 0.00 C ATOM 605 CD GLU A 40 19.714 -12.823 9.250 1.00 0.00 C ATOM 606 OE1 GLU A 40 20.476 -11.825 9.219 1.00 0.00 O1- ATOM 607 OE2 GLU A 40 19.988 -13.883 8.656 1.00 0.00 O ATOM 0 H GLU A 40 19.233 -10.839 8.001 1.00 0.00 H new ATOM 0 HA GLU A 40 16.534 -11.732 8.087 1.00 0.00 H new ATOM 0 HB2 GLU A 40 18.362 -10.573 10.250 1.00 0.00 H new ATOM 0 HB3 GLU A 40 16.822 -11.351 10.561 1.00 0.00 H new ATOM 0 HG2 GLU A 40 18.600 -12.906 11.079 1.00 0.00 H new ATOM 0 HG3 GLU A 40 17.726 -13.499 9.680 1.00 0.00 H new ATOM 614 N ARG A 41 15.138 -9.633 8.235 1.00 0.00 N ATOM 615 CA ARG A 41 14.249 -8.479 8.427 1.00 0.00 C ATOM 616 C ARG A 41 13.957 -8.305 9.925 1.00 0.00 C ATOM 617 O ARG A 41 13.649 -9.282 10.614 1.00 0.00 O ATOM 618 CB ARG A 41 12.916 -8.673 7.653 1.00 0.00 C ATOM 619 CG ARG A 41 13.076 -8.788 6.120 1.00 0.00 C ATOM 620 CD ARG A 41 11.730 -8.939 5.393 1.00 0.00 C ATOM 621 NE ARG A 41 11.905 -9.103 3.936 1.00 0.00 N ATOM 622 CZ ARG A 41 11.894 -10.275 3.270 1.00 0.00 C ATOM 623 NH1 ARG A 41 11.752 -11.424 3.921 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 12.023 -10.280 1.951 1.00 0.00 N ATOM 0 H ARG A 41 14.672 -10.450 7.841 1.00 0.00 H new ATOM 0 HA ARG A 41 14.744 -7.588 8.040 1.00 0.00 H new ATOM 0 HB2 ARG A 41 12.423 -9.572 8.023 1.00 0.00 H new ATOM 0 HB3 ARG A 41 12.256 -7.834 7.875 1.00 0.00 H new ATOM 0 HG2 ARG A 41 13.590 -7.903 5.745 1.00 0.00 H new ATOM 0 HG3 ARG A 41 13.708 -9.645 5.888 1.00 0.00 H new ATOM 0 HD2 ARG A 41 11.196 -9.801 5.794 1.00 0.00 H new ATOM 0 HD3 ARG A 41 11.112 -8.062 5.588 1.00 0.00 H new ATOM 0 HE ARG A 41 12.046 -8.256 3.386 1.00 0.00 H new ATOM 0 HH11 ARG A 41 11.650 -11.426 4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.745 -12.304 3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 41 12.130 -9.400 1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.015 -11.163 1.441 1.00 0.00 H new ATOM 638 N PHE A 42 14.089 -7.068 10.413 1.00 0.00 N ATOM 639 CA PHE A 42 13.761 -6.688 11.796 1.00 0.00 C ATOM 640 C PHE A 42 12.809 -5.475 11.788 1.00 0.00 C ATOM 641 O PHE A 42 12.834 -4.683 10.835 1.00 0.00 O ATOM 642 CB PHE A 42 15.052 -6.384 12.600 1.00 0.00 C ATOM 643 CG PHE A 42 15.869 -7.638 12.921 1.00 0.00 C ATOM 644 CD1 PHE A 42 15.451 -8.526 13.915 1.00 0.00 C ATOM 645 CD2 PHE A 42 17.033 -7.935 12.228 1.00 0.00 C ATOM 646 CE1 PHE A 42 16.183 -9.666 14.206 1.00 0.00 C ATOM 647 CE2 PHE A 42 17.761 -9.069 12.517 1.00 0.00 C ATOM 648 CZ PHE A 42 17.338 -9.935 13.506 1.00 0.00 C ATOM 0 H PHE A 42 14.432 -6.288 9.852 1.00 0.00 H new ATOM 0 HA PHE A 42 13.257 -7.521 12.287 1.00 0.00 H new ATOM 0 HB2 PHE A 42 15.671 -5.690 12.032 1.00 0.00 H new ATOM 0 HB3 PHE A 42 14.784 -5.884 13.531 1.00 0.00 H new ATOM 0 HD1 PHE A 42 14.544 -8.321 14.465 1.00 0.00 H new ATOM 0 HD2 PHE A 42 17.374 -7.268 11.450 1.00 0.00 H new ATOM 0 HE1 PHE A 42 15.849 -10.342 14.979 1.00 0.00 H new ATOM 0 HE2 PHE A 42 18.666 -9.281 11.968 1.00 0.00 H new ATOM 0 HZ PHE A 42 17.912 -10.822 13.730 1.00 0.00 H new ATOM 658 N PRO A 43 11.942 -5.316 12.848 1.00 0.00 N ATOM 659 CA PRO A 43 10.961 -4.207 12.917 1.00 0.00 C ATOM 660 C PRO A 43 11.620 -2.818 13.001 1.00 0.00 C ATOM 661 O PRO A 43 11.043 -1.831 12.522 1.00 0.00 O ATOM 662 CB PRO A 43 10.142 -4.529 14.202 1.00 0.00 C ATOM 663 CG PRO A 43 11.064 -5.366 15.036 1.00 0.00 C ATOM 664 CD PRO A 43 11.831 -6.207 14.047 1.00 0.00 C ATOM 0 HA PRO A 43 10.351 -4.150 12.016 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.851 -3.618 14.725 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.225 -5.067 13.963 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.735 -4.743 15.628 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.507 -5.989 15.735 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.812 -6.487 14.432 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.305 -7.132 13.813 1.00 0.00 H new ATOM 672 N SER A 44 12.843 -2.739 13.581 1.00 0.00 N ATOM 673 CA SER A 44 13.488 -1.450 13.909 1.00 0.00 C ATOM 674 C SER A 44 15.018 -1.593 14.066 1.00 0.00 C ATOM 675 O SER A 44 15.571 -2.704 14.031 1.00 0.00 O ATOM 676 CB SER A 44 12.878 -0.855 15.209 1.00 0.00 C ATOM 677 OG SER A 44 11.488 -0.635 15.094 1.00 0.00 O ATOM 0 H SER A 44 13.401 -3.556 13.830 1.00 0.00 H new ATOM 0 HA SER A 44 13.300 -0.773 13.076 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.069 -1.533 16.041 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.375 0.086 15.444 1.00 0.00 H new ATOM 0 HG SER A 44 11.145 -0.262 15.933 1.00 0.00 H new ATOM 683 N LEU A 45 15.677 -0.429 14.265 1.00 0.00 N ATOM 684 CA LEU A 45 17.135 -0.303 14.484 1.00 0.00 C ATOM 685 C LEU A 45 17.530 -0.572 15.961 1.00 0.00 C ATOM 686 O LEU A 45 18.364 0.133 16.537 1.00 0.00 O ATOM 687 CB LEU A 45 17.610 1.111 13.980 1.00 0.00 C ATOM 688 CG LEU A 45 16.741 2.367 14.372 1.00 0.00 C ATOM 689 CD1 LEU A 45 16.837 2.763 15.860 1.00 0.00 C ATOM 690 CD2 LEU A 45 17.069 3.581 13.480 1.00 0.00 C ATOM 0 H LEU A 45 15.197 0.471 14.278 1.00 0.00 H new ATOM 0 HA LEU A 45 17.649 -1.070 13.905 1.00 0.00 H new ATOM 0 HB2 LEU A 45 18.621 1.276 14.352 1.00 0.00 H new ATOM 0 HB3 LEU A 45 17.672 1.074 12.892 1.00 0.00 H new ATOM 0 HG LEU A 45 15.710 2.058 14.201 1.00 0.00 H new ATOM 0 HD11 LEU A 45 16.210 3.635 16.046 1.00 0.00 H new ATOM 0 HD12 LEU A 45 16.497 1.933 16.480 1.00 0.00 H new ATOM 0 HD13 LEU A 45 17.872 3.001 16.107 1.00 0.00 H new ATOM 0 HD21 LEU A 45 16.452 4.429 13.778 1.00 0.00 H new ATOM 0 HD22 LEU A 45 18.122 3.841 13.592 1.00 0.00 H new ATOM 0 HD23 LEU A 45 16.866 3.333 12.438 1.00 0.00 H new ATOM 702 N LEU A 46 16.969 -1.642 16.548 1.00 0.00 N ATOM 703 CA LEU A 46 17.203 -2.012 17.961 1.00 0.00 C ATOM 704 C LEU A 46 17.523 -3.508 17.970 1.00 0.00 C ATOM 705 O LEU A 46 18.584 -3.928 18.423 1.00 0.00 O ATOM 706 CB LEU A 46 15.968 -1.723 18.894 1.00 0.00 C ATOM 707 CG LEU A 46 15.569 -0.227 19.178 1.00 0.00 C ATOM 708 CD1 LEU A 46 16.788 0.625 19.581 1.00 0.00 C ATOM 709 CD2 LEU A 46 14.791 0.405 18.007 1.00 0.00 C ATOM 0 H LEU A 46 16.339 -2.278 16.059 1.00 0.00 H new ATOM 0 HA LEU A 46 18.018 -1.407 18.358 1.00 0.00 H new ATOM 0 HB2 LEU A 46 15.101 -2.219 18.458 1.00 0.00 H new ATOM 0 HB3 LEU A 46 16.160 -2.202 19.854 1.00 0.00 H new ATOM 0 HG LEU A 46 14.890 -0.243 20.031 1.00 0.00 H new ATOM 0 HD11 LEU A 46 16.469 1.650 19.768 1.00 0.00 H new ATOM 0 HD12 LEU A 46 17.236 0.214 20.485 1.00 0.00 H new ATOM 0 HD13 LEU A 46 17.522 0.614 18.775 1.00 0.00 H new ATOM 0 HD21 LEU A 46 14.539 1.437 18.252 1.00 0.00 H new ATOM 0 HD22 LEU A 46 15.407 0.386 17.108 1.00 0.00 H new ATOM 0 HD23 LEU A 46 13.876 -0.160 17.831 1.00 0.00 H new ATOM 721 N THR A 47 16.593 -4.290 17.393 1.00 0.00 N ATOM 722 CA THR A 47 16.754 -5.733 17.185 1.00 0.00 C ATOM 723 C THR A 47 17.830 -6.026 16.112 1.00 0.00 C ATOM 724 O THR A 47 18.566 -7.019 16.224 1.00 0.00 O ATOM 725 CB THR A 47 15.383 -6.377 16.790 1.00 0.00 C ATOM 726 OG1 THR A 47 14.751 -5.594 15.759 1.00 0.00 O ATOM 727 CG2 THR A 47 14.428 -6.498 17.992 1.00 0.00 C ATOM 0 H THR A 47 15.700 -3.930 17.056 1.00 0.00 H new ATOM 0 HA THR A 47 17.092 -6.179 18.121 1.00 0.00 H new ATOM 0 HB THR A 47 15.593 -7.383 16.426 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.883 -5.272 16.079 1.00 0.00 H new ATOM 0 HG21 THR A 47 13.491 -6.950 17.668 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.886 -7.122 18.759 1.00 0.00 H new ATOM 0 HG23 THR A 47 14.230 -5.507 18.401 1.00 0.00 H new ATOM 735 N LEU A 48 17.917 -5.154 15.074 1.00 0.00 N ATOM 736 CA LEU A 48 18.969 -5.251 14.034 1.00 0.00 C ATOM 737 C LEU A 48 20.349 -4.969 14.659 1.00 0.00 C ATOM 738 O LEU A 48 21.329 -5.643 14.336 1.00 0.00 O ATOM 739 CB LEU A 48 18.645 -4.284 12.838 1.00 0.00 C ATOM 740 CG LEU A 48 19.501 -4.407 11.506 1.00 0.00 C ATOM 741 CD1 LEU A 48 20.892 -3.728 11.601 1.00 0.00 C ATOM 742 CD2 LEU A 48 19.635 -5.881 11.058 1.00 0.00 C ATOM 0 H LEU A 48 17.270 -4.377 14.937 1.00 0.00 H new ATOM 0 HA LEU A 48 18.993 -6.263 13.629 1.00 0.00 H new ATOM 0 HB2 LEU A 48 17.597 -4.426 12.572 1.00 0.00 H new ATOM 0 HB3 LEU A 48 18.746 -3.262 13.203 1.00 0.00 H new ATOM 0 HG LEU A 48 18.946 -3.860 10.744 1.00 0.00 H new ATOM 0 HD11 LEU A 48 21.422 -3.851 10.657 1.00 0.00 H new ATOM 0 HD12 LEU A 48 20.765 -2.666 11.810 1.00 0.00 H new ATOM 0 HD13 LEU A 48 21.468 -4.189 12.403 1.00 0.00 H new ATOM 0 HD21 LEU A 48 20.226 -5.931 10.144 1.00 0.00 H new ATOM 0 HD22 LEU A 48 20.129 -6.456 11.841 1.00 0.00 H new ATOM 0 HD23 LEU A 48 18.644 -6.296 10.873 1.00 0.00 H new ATOM 754 N THR A 49 20.391 -3.977 15.567 1.00 0.00 N ATOM 755 CA THR A 49 21.618 -3.572 16.272 1.00 0.00 C ATOM 756 C THR A 49 22.156 -4.719 17.160 1.00 0.00 C ATOM 757 O THR A 49 23.356 -5.015 17.155 1.00 0.00 O ATOM 758 CB THR A 49 21.347 -2.311 17.150 1.00 0.00 C ATOM 759 OG1 THR A 49 20.691 -1.314 16.366 1.00 0.00 O ATOM 760 CG2 THR A 49 22.635 -1.715 17.740 1.00 0.00 C ATOM 0 H THR A 49 19.571 -3.432 15.832 1.00 0.00 H new ATOM 0 HA THR A 49 22.371 -3.334 15.521 1.00 0.00 H new ATOM 0 HB THR A 49 20.717 -2.628 17.981 1.00 0.00 H new ATOM 0 HG1 THR A 49 19.883 -1.011 16.831 1.00 0.00 H new ATOM 0 HG21 THR A 49 22.389 -0.840 18.342 1.00 0.00 H new ATOM 0 HG22 THR A 49 23.127 -2.459 18.366 1.00 0.00 H new ATOM 0 HG23 THR A 49 23.304 -1.422 16.931 1.00 0.00 H new ATOM 768 N GLU A 50 21.233 -5.363 17.901 1.00 0.00 N ATOM 769 CA GLU A 50 21.549 -6.529 18.752 1.00 0.00 C ATOM 770 C GLU A 50 22.085 -7.702 17.902 1.00 0.00 C ATOM 771 O GLU A 50 23.068 -8.338 18.276 1.00 0.00 O ATOM 772 CB GLU A 50 20.307 -6.974 19.566 1.00 0.00 C ATOM 773 CG GLU A 50 19.821 -5.944 20.609 1.00 0.00 C ATOM 774 CD GLU A 50 18.684 -6.476 21.495 1.00 0.00 C ATOM 775 OE1 GLU A 50 17.582 -6.733 20.971 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 18.888 -6.653 22.719 1.00 0.00 O ATOM 0 H GLU A 50 20.250 -5.091 17.927 1.00 0.00 H new ATOM 0 HA GLU A 50 22.328 -6.229 19.453 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.491 -7.184 18.874 1.00 0.00 H new ATOM 0 HB3 GLU A 50 20.539 -7.908 20.078 1.00 0.00 H new ATOM 0 HG2 GLU A 50 20.660 -5.652 21.241 1.00 0.00 H new ATOM 0 HG3 GLU A 50 19.482 -5.045 20.093 1.00 0.00 H new ATOM 783 N HIS A 51 21.435 -7.945 16.755 1.00 0.00 N ATOM 784 CA HIS A 51 21.851 -8.979 15.782 1.00 0.00 C ATOM 785 C HIS A 51 23.262 -8.686 15.225 1.00 0.00 C ATOM 786 O HIS A 51 24.063 -9.606 15.009 1.00 0.00 O ATOM 787 CB HIS A 51 20.804 -9.054 14.640 1.00 0.00 C ATOM 788 CG HIS A 51 21.165 -9.950 13.475 1.00 0.00 C ATOM 789 ND1 HIS A 51 21.131 -11.319 13.521 1.00 0.00 N ATOM 790 CD2 HIS A 51 21.566 -9.631 12.216 1.00 0.00 C ATOM 791 CE1 HIS A 51 21.501 -11.781 12.321 1.00 0.00 C ATOM 792 NE2 HIS A 51 21.784 -10.794 11.484 1.00 0.00 N ATOM 0 H HIS A 51 20.602 -7.430 16.470 1.00 0.00 H new ATOM 0 HA HIS A 51 21.900 -9.944 16.286 1.00 0.00 H new ATOM 0 HB2 HIS A 51 19.859 -9.399 15.060 1.00 0.00 H new ATOM 0 HB3 HIS A 51 20.635 -8.046 14.260 1.00 0.00 H new ATOM 0 HD2 HIS A 51 21.696 -8.627 11.841 1.00 0.00 H new ATOM 0 HE1 HIS A 51 21.561 -12.829 12.066 1.00 0.00 H new ATOM 0 HE2 HIS A 51 22.094 -10.870 10.515 1.00 0.00 H new ATOM 800 N LYS A 52 23.540 -7.391 15.007 1.00 0.00 N ATOM 801 CA LYS A 52 24.806 -6.911 14.425 1.00 0.00 C ATOM 802 C LYS A 52 25.994 -7.051 15.402 1.00 0.00 C ATOM 803 O LYS A 52 27.095 -7.424 14.986 1.00 0.00 O ATOM 804 CB LYS A 52 24.648 -5.444 13.959 1.00 0.00 C ATOM 805 CG LYS A 52 25.908 -4.828 13.314 1.00 0.00 C ATOM 806 CD LYS A 52 25.672 -3.388 12.825 1.00 0.00 C ATOM 807 CE LYS A 52 26.941 -2.757 12.240 1.00 0.00 C ATOM 808 NZ LYS A 52 26.702 -1.385 11.721 1.00 0.00 N1+ ATOM 0 H LYS A 52 22.887 -6.640 15.231 1.00 0.00 H new ATOM 0 HA LYS A 52 25.033 -7.541 13.565 1.00 0.00 H new ATOM 0 HB2 LYS A 52 23.828 -5.392 13.242 1.00 0.00 H new ATOM 0 HB3 LYS A 52 24.361 -4.835 14.816 1.00 0.00 H new ATOM 0 HG2 LYS A 52 26.723 -4.834 14.037 1.00 0.00 H new ATOM 0 HG3 LYS A 52 26.223 -5.447 12.474 1.00 0.00 H new ATOM 0 HD2 LYS A 52 24.887 -3.387 12.069 1.00 0.00 H new ATOM 0 HD3 LYS A 52 25.315 -2.779 13.655 1.00 0.00 H new ATOM 0 HE2 LYS A 52 27.714 -2.723 13.008 1.00 0.00 H new ATOM 0 HE3 LYS A 52 27.319 -3.387 11.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 27.588 -1.000 11.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 25.984 -1.418 10.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 26.367 -0.775 12.494 1.00 0.00 H new ATOM 822 N VAL A 53 25.782 -6.748 16.696 1.00 0.00 N ATOM 823 CA VAL A 53 26.867 -6.772 17.701 1.00 0.00 C ATOM 824 C VAL A 53 27.212 -8.218 18.130 1.00 0.00 C ATOM 825 O VAL A 53 28.345 -8.507 18.516 1.00 0.00 O ATOM 826 CB VAL A 53 26.513 -5.890 18.955 1.00 0.00 C ATOM 827 CG1 VAL A 53 26.328 -4.404 18.565 1.00 0.00 C ATOM 828 CG2 VAL A 53 25.278 -6.426 19.724 1.00 0.00 C ATOM 0 H VAL A 53 24.871 -6.484 17.072 1.00 0.00 H new ATOM 0 HA VAL A 53 27.750 -6.343 17.227 1.00 0.00 H new ATOM 0 HB VAL A 53 27.362 -5.956 19.635 1.00 0.00 H new ATOM 0 HG11 VAL A 53 26.084 -3.822 19.454 1.00 0.00 H new ATOM 0 HG12 VAL A 53 27.251 -4.026 18.125 1.00 0.00 H new ATOM 0 HG13 VAL A 53 25.518 -4.316 17.841 1.00 0.00 H new ATOM 0 HG21 VAL A 53 25.075 -5.783 20.580 1.00 0.00 H new ATOM 0 HG22 VAL A 53 24.412 -6.433 19.062 1.00 0.00 H new ATOM 0 HG23 VAL A 53 25.477 -7.440 20.071 1.00 0.00 H new ATOM 838 N THR A 54 26.211 -9.114 18.069 1.00 0.00 N ATOM 839 CA THR A 54 26.393 -10.552 18.348 1.00 0.00 C ATOM 840 C THR A 54 26.538 -11.374 17.047 1.00 0.00 C ATOM 841 O THR A 54 26.417 -12.601 17.080 1.00 0.00 O ATOM 842 CB THR A 54 25.203 -11.095 19.203 1.00 0.00 C ATOM 843 OG1 THR A 54 23.958 -10.909 18.502 1.00 0.00 O ATOM 844 CG2 THR A 54 25.120 -10.407 20.579 1.00 0.00 C ATOM 0 H THR A 54 25.253 -8.863 17.825 1.00 0.00 H new ATOM 0 HA THR A 54 27.318 -10.663 18.914 1.00 0.00 H new ATOM 0 HB THR A 54 25.383 -12.158 19.365 1.00 0.00 H new ATOM 0 HG1 THR A 54 23.677 -9.973 18.577 1.00 0.00 H new ATOM 0 HG21 THR A 54 24.279 -10.815 21.140 1.00 0.00 H new ATOM 0 HG22 THR A 54 26.043 -10.584 21.130 1.00 0.00 H new ATOM 0 HG23 THR A 54 24.979 -9.335 20.442 1.00 0.00 H new ATOM 852 N HIS A 55 26.781 -10.686 15.910 1.00 0.00 N ATOM 853 CA HIS A 55 26.956 -11.332 14.593 1.00 0.00 C ATOM 854 C HIS A 55 28.155 -12.323 14.613 1.00 0.00 C ATOM 855 O HIS A 55 27.934 -13.549 14.676 1.00 0.00 O ATOM 856 CB HIS A 55 27.141 -10.259 13.468 1.00 0.00 C ATOM 857 CG HIS A 55 26.442 -10.594 12.192 1.00 0.00 C ATOM 858 ND1 HIS A 55 26.813 -11.612 11.356 1.00 0.00 N ATOM 859 CD2 HIS A 55 25.335 -10.043 11.647 1.00 0.00 C ATOM 860 CE1 HIS A 55 25.936 -11.650 10.350 1.00 0.00 C ATOM 861 NE2 HIS A 55 25.007 -10.712 10.477 1.00 0.00 N ATOM 862 OXT HIS A 55 29.312 -11.867 14.605 1.00 0.00 O ATOM 0 H HIS A 55 26.861 -9.670 15.880 1.00 0.00 H new ATOM 0 HA HIS A 55 26.052 -11.901 14.375 1.00 0.00 H new ATOM 0 HB2 HIS A 55 26.774 -9.299 13.831 1.00 0.00 H new ATOM 0 HB3 HIS A 55 28.205 -10.137 13.267 1.00 0.00 H new ATOM 0 HD2 HIS A 55 24.788 -9.208 12.060 1.00 0.00 H new ATOM 0 HE1 HIS A 55 25.978 -12.357 9.534 1.00 0.00 H new ATOM 0 HE2 HIS A 55 24.223 -10.524 9.852 1.00 0.00 H new