USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 HIS : no HD1:sc= -0.0779 X(o=-0.2,f=-0.12) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.123 USER MOD Set 2.1: A 1 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 3 GLN : amide:sc= 0 X(o=0,f=0.36) USER MOD Single : A 1 TYR N :NH3+ -130:sc= 1.47 (180deg=-0.136) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc=-0.00022 F(o=-1,f=-0.00022) USER MOD Single : A 7 ASN : amide:sc= 0.145 X(o=0.14,f=-0.0059) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -34:sc= 0.911 USER MOD Single : A 22 THR OG1 : rot -168:sc= 1.06 USER MOD Single : A 24 GLN : amide:sc= -0.0212 X(o=-0.021,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 34 THR OG1 : rot 140:sc= -1.21 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.0214 X(o=-0.021,f=0) USER MOD Single : A 45 SER OG : rot 47:sc= 0.485 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.331 X(o=0.33,f=-0.02) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 14.659 -7.342 18.594 1.00 52.22 N1+ ATOM 2 CA TYR A 1 13.582 -7.654 19.525 1.00 24.11 C ATOM 3 C TYR A 1 12.221 -7.352 18.906 1.00 72.32 C ATOM 4 O TYR A 1 11.306 -8.175 18.957 1.00 65.20 O ATOM 5 CB TYR A 1 13.752 -6.859 20.820 1.00 24.33 C ATOM 6 CG TYR A 1 14.257 -5.449 20.604 1.00 75.02 C ATOM 7 CD1 TYR A 1 15.616 -5.185 20.499 1.00 33.50 C ATOM 8 CD2 TYR A 1 13.372 -4.383 20.505 1.00 2.24 C ATOM 9 CE1 TYR A 1 16.081 -3.899 20.302 1.00 61.25 C ATOM 10 CE2 TYR A 1 13.828 -3.094 20.307 1.00 44.00 C ATOM 11 CZ TYR A 1 15.183 -2.858 20.206 1.00 44.42 C ATOM 12 OH TYR A 1 15.641 -1.575 20.009 1.00 2.22 O ATOM 0 H1 TYR A 1 15.307 -8.153 18.529 1.00 52.22 H new ATOM 0 H2 TYR A 1 14.259 -7.142 17.655 1.00 52.22 H new ATOM 0 H3 TYR A 1 15.180 -6.508 18.933 1.00 52.22 H new ATOM 0 HA TYR A 1 13.630 -8.719 19.751 1.00 24.11 H new ATOM 0 HB2 TYR A 1 12.794 -6.817 21.339 1.00 24.33 H new ATOM 0 HB3 TYR A 1 14.446 -7.388 21.473 1.00 24.33 H new ATOM 0 HD1 TYR A 1 16.322 -5.999 20.573 1.00 33.50 H new ATOM 0 HD2 TYR A 1 12.310 -4.565 20.584 1.00 2.24 H new ATOM 0 HE1 TYR A 1 17.142 -3.711 20.224 1.00 61.25 H new ATOM 0 HE2 TYR A 1 13.127 -2.276 20.232 1.00 44.00 H new ATOM 0 HH TYR A 1 14.880 -0.959 19.963 1.00 2.22 H new ATOM 21 N ARG A 2 12.095 -6.166 18.320 1.00 71.41 N ATOM 22 CA ARG A 2 10.847 -5.754 17.690 1.00 54.42 C ATOM 23 C ARG A 2 11.112 -5.073 16.350 1.00 32.33 C ATOM 24 O ARG A 2 10.354 -5.244 15.396 1.00 24.31 O ATOM 25 CB ARG A 2 10.075 -4.806 18.610 1.00 33.32 C ATOM 26 CG ARG A 2 10.736 -3.449 18.780 1.00 2.22 C ATOM 27 CD ARG A 2 10.191 -2.436 17.784 1.00 32.42 C ATOM 28 NE ARG A 2 9.994 -1.123 18.392 1.00 0.33 N ATOM 29 CZ ARG A 2 9.015 -0.848 19.246 1.00 1.33 C ATOM 30 NH1 ARG A 2 8.149 -1.789 19.593 1.00 54.54 N ATOM 31 NH2 ARG A 2 8.902 0.372 19.757 1.00 21.11 N ATOM 0 H ARG A 2 12.842 -5.474 18.268 1.00 71.41 H new ATOM 0 HA ARG A 2 10.248 -6.647 17.513 1.00 54.42 H new ATOM 0 HB2 ARG A 2 9.071 -4.664 18.211 1.00 33.32 H new ATOM 0 HB3 ARG A 2 9.966 -5.273 19.589 1.00 33.32 H new ATOM 0 HG2 ARG A 2 10.572 -3.088 19.795 1.00 2.22 H new ATOM 0 HG3 ARG A 2 11.813 -3.548 18.647 1.00 2.22 H new ATOM 0 HD2 ARG A 2 10.880 -2.347 16.944 1.00 32.42 H new ATOM 0 HD3 ARG A 2 9.244 -2.796 17.383 1.00 32.42 H new ATOM 0 HE ARG A 2 10.644 -0.376 18.147 1.00 0.33 H new ATOM 0 HH11 ARG A 2 8.233 -2.728 19.204 1.00 54.54 H new ATOM 0 HH12 ARG A 2 7.398 -1.574 20.249 1.00 54.54 H new ATOM 0 HH21 ARG A 2 9.567 1.099 19.494 1.00 21.11 H new ATOM 0 HH22 ARG A 2 8.150 0.583 20.413 1.00 21.11 H new ATOM 42 N GLN A 3 12.193 -4.302 16.288 1.00 41.13 N ATOM 43 CA GLN A 3 12.557 -3.595 15.066 1.00 32.31 C ATOM 44 C GLN A 3 12.791 -4.574 13.920 1.00 42.41 C ATOM 45 O GLN A 3 12.861 -5.785 14.129 1.00 14.42 O ATOM 46 CB GLN A 3 13.812 -2.751 15.295 1.00 42.21 C ATOM 47 CG GLN A 3 13.765 -1.923 16.569 1.00 31.10 C ATOM 48 CD GLN A 3 14.796 -0.812 16.582 1.00 2.01 C ATOM 49 OE1 GLN A 3 14.483 0.344 16.300 1.00 43.45 O ATOM 50 NE2 GLN A 3 16.034 -1.158 16.911 1.00 25.43 N ATOM 0 H GLN A 3 12.831 -4.151 17.069 1.00 41.13 H new ATOM 0 HA GLN A 3 11.730 -2.938 14.796 1.00 32.31 H new ATOM 0 HB2 GLN A 3 14.680 -3.409 15.331 1.00 42.21 H new ATOM 0 HB3 GLN A 3 13.952 -2.085 14.444 1.00 42.21 H new ATOM 0 HG2 GLN A 3 12.770 -1.492 16.681 1.00 31.10 H new ATOM 0 HG3 GLN A 3 13.928 -2.575 17.427 1.00 31.10 H new ATOM 0 HE21 GLN A 3 16.249 -2.129 17.138 1.00 25.43 H new ATOM 0 HE22 GLN A 3 16.771 -0.453 16.937 1.00 25.43 H new ATOM 57 N SER A 4 12.910 -4.041 12.708 1.00 13.21 N ATOM 58 CA SER A 4 13.132 -4.868 11.528 1.00 14.20 C ATOM 59 C SER A 4 14.588 -4.798 11.080 1.00 44.42 C ATOM 60 O SER A 4 15.311 -3.865 11.428 1.00 41.42 O ATOM 61 CB SER A 4 12.213 -4.423 10.388 1.00 71.44 C ATOM 62 OG SER A 4 12.055 -5.454 9.428 1.00 63.30 O ATOM 0 H SER A 4 12.856 -3.040 12.518 1.00 13.21 H new ATOM 0 HA SER A 4 12.901 -5.901 11.790 1.00 14.20 H new ATOM 0 HB2 SER A 4 11.239 -4.144 10.790 1.00 71.44 H new ATOM 0 HB3 SER A 4 12.626 -3.536 9.909 1.00 71.44 H new ATOM 0 HG SER A 4 11.462 -5.145 8.711 1.00 63.30 H new ATOM 67 N MET A 5 15.012 -5.791 10.306 1.00 74.11 N ATOM 68 CA MET A 5 16.382 -5.842 9.809 1.00 35.41 C ATOM 69 C MET A 5 16.424 -5.599 8.304 1.00 31.22 C ATOM 70 O MET A 5 17.010 -4.623 7.840 1.00 61.40 O ATOM 71 CB MET A 5 17.016 -7.195 10.137 1.00 33.45 C ATOM 72 CG MET A 5 16.784 -7.644 11.571 1.00 22.03 C ATOM 73 SD MET A 5 17.410 -9.305 11.889 1.00 4.02 S ATOM 74 CE MET A 5 15.878 -10.218 12.052 1.00 70.21 C ATOM 0 H MET A 5 14.427 -6.572 10.009 1.00 74.11 H new ATOM 0 HA MET A 5 16.950 -5.053 10.302 1.00 35.41 H new ATOM 0 HB2 MET A 5 16.615 -7.949 9.460 1.00 33.45 H new ATOM 0 HB3 MET A 5 18.089 -7.139 9.952 1.00 33.45 H new ATOM 0 HG2 MET A 5 17.267 -6.942 12.250 1.00 22.03 H new ATOM 0 HG3 MET A 5 15.716 -7.615 11.789 1.00 22.03 H new ATOM 0 HE1 MET A 5 16.099 -11.267 12.252 1.00 70.21 H new ATOM 0 HE2 MET A 5 15.295 -9.807 12.876 1.00 70.21 H new ATOM 0 HE3 MET A 5 15.306 -10.137 11.128 1.00 70.21 H new ATOM 82 N ASN A 6 15.797 -6.495 7.548 1.00 50.32 N ATOM 83 CA ASN A 6 15.764 -6.377 6.093 1.00 30.43 C ATOM 84 C ASN A 6 14.663 -7.252 5.503 1.00 44.23 C ATOM 85 O ASN A 6 14.150 -8.154 6.163 1.00 25.15 O ATOM 86 CB ASN A 6 17.118 -6.770 5.499 1.00 24.10 C ATOM 87 CG ASN A 6 17.267 -8.271 5.344 1.00 31.54 C ATOM 88 OD1 ASN A 6 16.947 -9.010 6.401 1.00 20.00 O flip ATOM 89 ND2 ASN A 6 17.667 -8.761 4.288 1.00 12.42 N flip ATOM 0 H ASN A 6 15.306 -7.309 7.917 1.00 50.32 H new ATOM 0 HA ASN A 6 15.552 -5.338 5.841 1.00 30.43 H new ATOM 0 HB2 ASN A 6 17.237 -6.293 4.526 1.00 24.10 H new ATOM 0 HB3 ASN A 6 17.916 -6.392 6.139 1.00 24.10 H new ATOM 0 HD21 ASN A 6 17.901 -8.155 3.501 1.00 12.42 H new ATOM 0 HD22 ASN A 6 17.764 -9.773 4.200 1.00 12.42 H new ATOM 95 N ASN A 7 14.304 -6.978 4.252 1.00 3.33 N ATOM 96 CA ASN A 7 13.264 -7.739 3.572 1.00 55.24 C ATOM 97 C ASN A 7 13.333 -7.525 2.062 1.00 71.00 C ATOM 98 O ASN A 7 13.321 -6.390 1.583 1.00 32.34 O ATOM 99 CB ASN A 7 11.883 -7.334 4.092 1.00 33.12 C ATOM 100 CG ASN A 7 11.798 -5.856 4.417 1.00 10.42 C ATOM 101 OD1 ASN A 7 11.820 -5.463 5.584 1.00 44.42 O ATOM 102 ND2 ASN A 7 11.700 -5.028 3.383 1.00 11.41 N ATOM 0 H ASN A 7 14.719 -6.235 3.690 1.00 3.33 H new ATOM 0 HA ASN A 7 13.428 -8.796 3.780 1.00 55.24 H new ATOM 0 HB2 ASN A 7 11.129 -7.583 3.345 1.00 33.12 H new ATOM 0 HB3 ASN A 7 11.650 -7.914 4.985 1.00 33.12 H new ATOM 0 HD21 ASN A 7 11.639 -4.022 3.539 1.00 11.41 H new ATOM 0 HD22 ASN A 7 11.685 -5.398 2.433 1.00 11.41 H new ATOM 108 N PHE A 8 13.405 -8.623 1.317 1.00 15.04 N ATOM 109 CA PHE A 8 13.475 -8.556 -0.138 1.00 21.43 C ATOM 110 C PHE A 8 12.295 -7.773 -0.705 1.00 33.03 C ATOM 111 O PHE A 8 11.441 -7.293 0.039 1.00 32.33 O ATOM 112 CB PHE A 8 13.500 -9.966 -0.733 1.00 63.04 C ATOM 113 CG PHE A 8 12.550 -10.917 -0.064 1.00 11.43 C ATOM 114 CD1 PHE A 8 11.194 -10.638 -0.008 1.00 5.23 C ATOM 115 CD2 PHE A 8 13.013 -12.090 0.511 1.00 14.13 C ATOM 116 CE1 PHE A 8 10.316 -11.510 0.608 1.00 43.23 C ATOM 117 CE2 PHE A 8 12.139 -12.966 1.128 1.00 61.45 C ATOM 118 CZ PHE A 8 10.790 -12.675 1.177 1.00 61.52 C ATOM 0 H PHE A 8 13.416 -9.570 1.697 1.00 15.04 H new ATOM 0 HA PHE A 8 14.395 -8.038 -0.409 1.00 21.43 H new ATOM 0 HB2 PHE A 8 13.256 -9.908 -1.794 1.00 63.04 H new ATOM 0 HB3 PHE A 8 14.512 -10.365 -0.660 1.00 63.04 H new ATOM 0 HD1 PHE A 8 10.818 -9.728 -0.451 1.00 5.23 H new ATOM 0 HD2 PHE A 8 14.067 -12.322 0.477 1.00 14.13 H new ATOM 0 HE1 PHE A 8 9.261 -11.280 0.644 1.00 43.23 H new ATOM 0 HE2 PHE A 8 12.511 -13.878 1.572 1.00 61.45 H new ATOM 0 HZ PHE A 8 10.107 -13.358 1.660 1.00 61.52 H new ATOM 127 N GLN A 9 12.255 -7.650 -2.027 1.00 43.24 N ATOM 128 CA GLN A 9 11.181 -6.924 -2.695 1.00 34.24 C ATOM 129 C GLN A 9 9.818 -7.477 -2.291 1.00 33.14 C ATOM 130 O GLN A 9 8.911 -6.723 -1.939 1.00 74.41 O ATOM 131 CB GLN A 9 11.348 -7.005 -4.213 1.00 63.13 C ATOM 132 CG GLN A 9 11.513 -8.424 -4.732 1.00 65.43 C ATOM 133 CD GLN A 9 11.919 -8.469 -6.192 1.00 52.11 C ATOM 134 OE1 GLN A 9 11.281 -7.849 -7.043 1.00 54.33 O ATOM 135 NE2 GLN A 9 12.983 -9.205 -6.489 1.00 51.51 N ATOM 0 H GLN A 9 12.954 -8.044 -2.657 1.00 43.24 H new ATOM 0 HA GLN A 9 11.236 -5.880 -2.387 1.00 34.24 H new ATOM 0 HB2 GLN A 9 10.480 -6.551 -4.690 1.00 63.13 H new ATOM 0 HB3 GLN A 9 12.217 -6.416 -4.506 1.00 63.13 H new ATOM 0 HG2 GLN A 9 12.264 -8.940 -4.134 1.00 65.43 H new ATOM 0 HG3 GLN A 9 10.576 -8.965 -4.603 1.00 65.43 H new ATOM 0 HE21 GLN A 9 13.481 -9.702 -5.751 1.00 51.51 H new ATOM 0 HE22 GLN A 9 13.302 -9.273 -7.455 1.00 51.51 H new ATOM 142 N GLY A 10 9.682 -8.798 -2.344 1.00 15.11 N ATOM 143 CA GLY A 10 8.426 -9.430 -1.982 1.00 14.44 C ATOM 144 C GLY A 10 8.210 -10.747 -2.701 1.00 4.10 C ATOM 145 O GLY A 10 7.094 -11.060 -3.118 1.00 63.10 O ATOM 0 H GLY A 10 10.419 -9.442 -2.631 1.00 15.11 H new ATOM 0 HA2 GLY A 10 8.406 -9.600 -0.906 1.00 14.44 H new ATOM 0 HA3 GLY A 10 7.603 -8.754 -2.214 1.00 14.44 H new ATOM 149 N LEU A 11 9.280 -11.520 -2.848 1.00 22.04 N ATOM 150 CA LEU A 11 9.204 -12.811 -3.523 1.00 15.11 C ATOM 151 C LEU A 11 8.297 -13.772 -2.760 1.00 51.54 C ATOM 152 O LEU A 11 7.334 -14.303 -3.313 1.00 52.53 O ATOM 153 CB LEU A 11 10.601 -13.417 -3.667 1.00 70.02 C ATOM 154 CG LEU A 11 11.526 -13.267 -2.459 1.00 43.50 C ATOM 155 CD1 LEU A 11 11.905 -14.630 -1.904 1.00 74.43 C ATOM 156 CD2 LEU A 11 12.771 -12.476 -2.835 1.00 50.11 C ATOM 0 H LEU A 11 10.210 -11.276 -2.509 1.00 22.04 H new ATOM 0 HA LEU A 11 8.781 -12.650 -4.514 1.00 15.11 H new ATOM 0 HB2 LEU A 11 10.493 -14.479 -3.887 1.00 70.02 H new ATOM 0 HB3 LEU A 11 11.086 -12.960 -4.530 1.00 70.02 H new ATOM 0 HG LEU A 11 10.992 -12.718 -1.683 1.00 43.50 H new ATOM 0 HD11 LEU A 11 12.564 -14.503 -1.045 1.00 74.43 H new ATOM 0 HD12 LEU A 11 11.004 -15.160 -1.595 1.00 74.43 H new ATOM 0 HD13 LEU A 11 12.419 -15.206 -2.673 1.00 74.43 H new ATOM 0 HD21 LEU A 11 13.418 -12.379 -1.963 1.00 50.11 H new ATOM 0 HD22 LEU A 11 13.307 -12.997 -3.628 1.00 50.11 H new ATOM 0 HD23 LEU A 11 12.481 -11.485 -3.183 1.00 50.11 H new ATOM 167 N ARG A 12 8.611 -13.989 -1.488 1.00 30.01 N ATOM 168 CA ARG A 12 7.825 -14.885 -0.649 1.00 10.33 C ATOM 169 C ARG A 12 6.813 -14.101 0.183 1.00 33.24 C ATOM 170 O ARG A 12 6.363 -14.567 1.231 1.00 54.13 O ATOM 171 CB ARG A 12 8.741 -15.693 0.272 1.00 61.00 C ATOM 172 CG ARG A 12 9.567 -16.739 -0.458 1.00 63.54 C ATOM 173 CD ARG A 12 10.784 -17.155 0.354 1.00 4.21 C ATOM 174 NE ARG A 12 11.592 -18.152 -0.342 1.00 33.53 N ATOM 175 CZ ARG A 12 12.707 -18.674 0.158 1.00 21.30 C ATOM 176 NH1 ARG A 12 13.144 -18.294 1.351 1.00 12.00 N ATOM 177 NH2 ARG A 12 13.386 -19.578 -0.535 1.00 24.11 N ATOM 0 H ARG A 12 9.405 -13.556 -1.015 1.00 30.01 H new ATOM 0 HA ARG A 12 7.283 -15.570 -1.301 1.00 10.33 H new ATOM 0 HB2 ARG A 12 9.412 -15.010 0.793 1.00 61.00 H new ATOM 0 HB3 ARG A 12 8.135 -16.186 1.032 1.00 61.00 H new ATOM 0 HG2 ARG A 12 8.949 -17.613 -0.664 1.00 63.54 H new ATOM 0 HG3 ARG A 12 9.889 -16.343 -1.421 1.00 63.54 H new ATOM 0 HD2 ARG A 12 11.395 -16.278 0.567 1.00 4.21 H new ATOM 0 HD3 ARG A 12 10.459 -17.557 1.314 1.00 4.21 H new ATOM 0 HE ARG A 12 11.284 -18.465 -1.263 1.00 33.53 H new ATOM 0 HH11 ARG A 12 12.624 -17.599 1.887 1.00 12.00 H new ATOM 0 HH12 ARG A 12 14.000 -18.696 1.732 1.00 12.00 H new ATOM 0 HH21 ARG A 12 13.052 -19.873 -1.453 1.00 24.11 H new ATOM 0 HH22 ARG A 12 14.242 -19.978 -0.150 1.00 24.11 H new ATOM 188 N SER A 13 6.462 -12.910 -0.289 1.00 10.23 N ATOM 189 CA SER A 13 5.507 -12.060 0.413 1.00 72.41 C ATOM 190 C SER A 13 4.086 -12.317 -0.079 1.00 43.45 C ATOM 191 O SER A 13 3.496 -11.486 -0.770 1.00 41.03 O ATOM 192 CB SER A 13 5.867 -10.585 0.222 1.00 71.53 C ATOM 193 OG SER A 13 6.644 -10.105 1.305 1.00 54.21 O ATOM 0 H SER A 13 6.824 -12.511 -1.155 1.00 10.23 H new ATOM 0 HA SER A 13 5.554 -12.303 1.474 1.00 72.41 H new ATOM 0 HB2 SER A 13 6.419 -10.460 -0.709 1.00 71.53 H new ATOM 0 HB3 SER A 13 4.956 -9.994 0.134 1.00 71.53 H new ATOM 0 HG SER A 13 6.862 -9.161 1.158 1.00 54.21 H new ATOM 198 N PHE A 14 3.542 -13.474 0.281 1.00 32.02 N ATOM 199 CA PHE A 14 2.191 -13.843 -0.124 1.00 14.41 C ATOM 200 C PHE A 14 1.823 -15.228 0.402 1.00 44.21 C ATOM 201 O PHE A 14 2.666 -16.121 0.471 1.00 23.10 O ATOM 202 CB PHE A 14 2.066 -13.815 -1.649 1.00 4.43 C ATOM 203 CG PHE A 14 0.824 -14.484 -2.162 1.00 64.25 C ATOM 204 CD1 PHE A 14 0.692 -15.862 -2.109 1.00 20.33 C ATOM 205 CD2 PHE A 14 -0.211 -13.735 -2.699 1.00 34.51 C ATOM 206 CE1 PHE A 14 -0.450 -16.481 -2.581 1.00 34.32 C ATOM 207 CE2 PHE A 14 -1.356 -14.349 -3.171 1.00 23.31 C ATOM 208 CZ PHE A 14 -1.476 -15.724 -3.113 1.00 24.41 C ATOM 0 H PHE A 14 4.016 -14.173 0.853 1.00 32.02 H new ATOM 0 HA PHE A 14 1.501 -13.116 0.304 1.00 14.41 H new ATOM 0 HB2 PHE A 14 2.077 -12.779 -1.987 1.00 4.43 H new ATOM 0 HB3 PHE A 14 2.938 -14.302 -2.086 1.00 4.43 H new ATOM 0 HD1 PHE A 14 1.490 -16.459 -1.694 1.00 20.33 H new ATOM 0 HD2 PHE A 14 -0.122 -12.660 -2.749 1.00 34.51 H new ATOM 0 HE1 PHE A 14 -0.540 -17.556 -2.534 1.00 34.32 H new ATOM 0 HE2 PHE A 14 -2.157 -13.754 -3.585 1.00 23.31 H new ATOM 0 HZ PHE A 14 -2.369 -16.206 -3.482 1.00 24.41 H new ATOM 217 N GLY A 15 0.557 -15.398 0.771 1.00 31.32 N ATOM 218 CA GLY A 15 0.101 -16.675 1.286 1.00 55.24 C ATOM 219 C GLY A 15 -1.411 -16.788 1.298 1.00 73.31 C ATOM 220 O GLY A 15 -1.973 -17.617 2.015 1.00 54.22 O ATOM 0 H GLY A 15 -0.160 -14.674 0.722 1.00 31.32 H new ATOM 0 HA2 GLY A 15 0.518 -17.478 0.678 1.00 55.24 H new ATOM 0 HA3 GLY A 15 0.481 -16.812 2.299 1.00 55.24 H new ATOM 224 N CYS A 16 -2.072 -15.952 0.505 1.00 52.34 N ATOM 225 CA CYS A 16 -3.528 -15.959 0.428 1.00 22.32 C ATOM 226 C CYS A 16 -3.998 -15.718 -1.003 1.00 62.34 C ATOM 227 O CYS A 16 -3.756 -14.656 -1.577 1.00 61.22 O ATOM 228 CB CYS A 16 -4.114 -14.892 1.355 1.00 42.33 C ATOM 229 SG CYS A 16 -2.892 -14.116 2.460 1.00 1.04 S ATOM 0 H CYS A 16 -1.622 -15.260 -0.094 1.00 52.34 H new ATOM 0 HA CYS A 16 -3.879 -16.940 0.747 1.00 22.32 H new ATOM 0 HB2 CYS A 16 -4.584 -14.117 0.749 1.00 42.33 H new ATOM 0 HB3 CYS A 16 -4.900 -15.344 1.960 1.00 42.33 H new ATOM 233 N ARG A 17 -4.672 -16.712 -1.574 1.00 65.20 N ATOM 234 CA ARG A 17 -5.175 -16.610 -2.939 1.00 1.12 C ATOM 235 C ARG A 17 -6.103 -15.407 -3.087 1.00 21.12 C ATOM 236 O ARG A 17 -5.915 -14.570 -3.970 1.00 1.13 O ATOM 237 CB ARG A 17 -5.915 -17.890 -3.329 1.00 14.40 C ATOM 238 CG ARG A 17 -6.089 -18.060 -4.829 1.00 61.03 C ATOM 239 CD ARG A 17 -4.994 -18.935 -5.421 1.00 62.10 C ATOM 240 NE ARG A 17 -3.823 -18.155 -5.813 1.00 73.01 N ATOM 241 CZ ARG A 17 -2.731 -18.689 -6.351 1.00 34.54 C ATOM 242 NH1 ARG A 17 -2.661 -19.996 -6.557 1.00 74.30 N ATOM 243 NH2 ARG A 17 -1.707 -17.914 -6.681 1.00 44.24 N ATOM 0 H ARG A 17 -4.882 -17.597 -1.112 1.00 65.20 H new ATOM 0 HA ARG A 17 -4.323 -16.474 -3.605 1.00 1.12 H new ATOM 0 HB2 ARG A 17 -5.371 -18.748 -2.935 1.00 14.40 H new ATOM 0 HB3 ARG A 17 -6.897 -17.891 -2.856 1.00 14.40 H new ATOM 0 HG2 ARG A 17 -7.063 -18.504 -5.035 1.00 61.03 H new ATOM 0 HG3 ARG A 17 -6.076 -17.083 -5.311 1.00 61.03 H new ATOM 0 HD2 ARG A 17 -4.699 -19.690 -4.692 1.00 62.10 H new ATOM 0 HD3 ARG A 17 -5.384 -19.466 -6.290 1.00 62.10 H new ATOM 0 HE ARG A 17 -3.844 -17.146 -5.666 1.00 73.01 H new ATOM 0 HH11 ARG A 17 -3.446 -20.595 -6.303 1.00 74.30 H new ATOM 0 HH12 ARG A 17 -1.822 -20.403 -6.970 1.00 74.30 H new ATOM 0 HH21 ARG A 17 -1.757 -16.908 -6.522 1.00 44.24 H new ATOM 0 HH22 ARG A 17 -0.869 -18.324 -7.094 1.00 44.24 H new ATOM 254 N PHE A 18 -7.104 -15.328 -2.217 1.00 14.14 N ATOM 255 CA PHE A 18 -8.062 -14.229 -2.252 1.00 20.31 C ATOM 256 C PHE A 18 -8.739 -14.055 -0.895 1.00 54.23 C ATOM 257 O PHE A 18 -8.915 -15.018 -0.149 1.00 42.22 O ATOM 258 CB PHE A 18 -9.116 -14.477 -3.333 1.00 72.44 C ATOM 259 CG PHE A 18 -8.666 -14.083 -4.710 1.00 63.04 C ATOM 260 CD1 PHE A 18 -8.531 -12.748 -5.054 1.00 13.30 C ATOM 261 CD2 PHE A 18 -8.378 -15.049 -5.662 1.00 44.44 C ATOM 262 CE1 PHE A 18 -8.117 -12.381 -6.321 1.00 11.14 C ATOM 263 CE2 PHE A 18 -7.962 -14.688 -6.930 1.00 53.22 C ATOM 264 CZ PHE A 18 -7.834 -13.352 -7.260 1.00 74.54 C ATOM 0 H PHE A 18 -7.273 -16.012 -1.479 1.00 14.14 H new ATOM 0 HA PHE A 18 -7.519 -13.314 -2.488 1.00 20.31 H new ATOM 0 HB2 PHE A 18 -9.381 -15.534 -3.335 1.00 72.44 H new ATOM 0 HB3 PHE A 18 -10.020 -13.922 -3.082 1.00 72.44 H new ATOM 0 HD1 PHE A 18 -8.752 -11.984 -4.323 1.00 13.30 H new ATOM 0 HD2 PHE A 18 -8.480 -16.094 -5.410 1.00 44.44 H new ATOM 0 HE1 PHE A 18 -8.015 -11.336 -6.575 1.00 11.14 H new ATOM 0 HE2 PHE A 18 -7.737 -15.449 -7.662 1.00 53.22 H new ATOM 0 HZ PHE A 18 -7.513 -13.068 -8.251 1.00 74.54 H new ATOM 273 N GLY A 19 -9.119 -12.819 -0.584 1.00 61.14 N ATOM 274 CA GLY A 19 -9.772 -12.541 0.681 1.00 2.34 C ATOM 275 C GLY A 19 -8.903 -11.719 1.613 1.00 11.05 C ATOM 276 O GLY A 19 -8.088 -12.265 2.357 1.00 0.50 O ATOM 0 H GLY A 19 -8.986 -12.006 -1.186 1.00 61.14 H new ATOM 0 HA2 GLY A 19 -10.705 -12.009 0.496 1.00 2.34 H new ATOM 0 HA3 GLY A 19 -10.032 -13.482 1.167 1.00 2.34 H new ATOM 280 N THR A 20 -9.076 -10.402 1.573 1.00 41.14 N ATOM 281 CA THR A 20 -8.300 -9.503 2.419 1.00 42.55 C ATOM 282 C THR A 20 -6.806 -9.776 2.285 1.00 43.04 C ATOM 283 O THR A 20 -6.029 -9.496 3.198 1.00 35.12 O ATOM 284 CB THR A 20 -8.704 -9.635 3.899 1.00 70.32 C ATOM 285 OG1 THR A 20 -8.098 -10.801 4.469 1.00 3.54 O ATOM 286 CG2 THR A 20 -10.215 -9.722 4.041 1.00 15.55 C ATOM 0 H THR A 20 -9.747 -9.934 0.964 1.00 41.14 H new ATOM 0 HA THR A 20 -8.513 -8.489 2.082 1.00 42.55 H new ATOM 0 HB THR A 20 -8.356 -8.749 4.429 1.00 70.32 H new ATOM 0 HG1 THR A 20 -8.041 -11.505 3.790 1.00 3.54 H new ATOM 0 HG21 THR A 20 -10.477 -9.815 5.095 1.00 15.55 H new ATOM 0 HG22 THR A 20 -10.671 -8.821 3.632 1.00 15.55 H new ATOM 0 HG23 THR A 20 -10.582 -10.593 3.498 1.00 15.55 H new ATOM 294 N CYS A 21 -6.410 -10.323 1.140 1.00 45.24 N ATOM 295 CA CYS A 21 -5.008 -10.633 0.885 1.00 14.14 C ATOM 296 C CYS A 21 -4.822 -11.193 -0.522 1.00 2.01 C ATOM 297 O CYS A 21 -4.907 -12.401 -0.739 1.00 34.51 O ATOM 298 CB CYS A 21 -4.491 -11.638 1.918 1.00 13.23 C ATOM 299 SG CYS A 21 -2.769 -12.164 1.646 1.00 42.25 S ATOM 0 H CYS A 21 -7.040 -10.561 0.374 1.00 45.24 H new ATOM 0 HA CYS A 21 -4.436 -9.709 0.968 1.00 14.14 H new ATOM 0 HB2 CYS A 21 -4.572 -11.196 2.911 1.00 13.23 H new ATOM 0 HB3 CYS A 21 -5.134 -12.518 1.907 1.00 13.23 H new ATOM 303 N THR A 22 -4.566 -10.304 -1.477 1.00 42.51 N ATOM 304 CA THR A 22 -4.368 -10.707 -2.863 1.00 43.31 C ATOM 305 C THR A 22 -3.943 -9.522 -3.725 1.00 74.20 C ATOM 306 O THR A 22 -3.814 -8.401 -3.235 1.00 64.20 O ATOM 307 CB THR A 22 -5.647 -11.327 -3.457 1.00 4.35 C ATOM 308 OG1 THR A 22 -5.358 -11.929 -4.723 1.00 30.23 O ATOM 309 CG2 THR A 22 -6.731 -10.271 -3.626 1.00 71.40 C ATOM 0 H THR A 22 -4.491 -9.300 -1.315 1.00 42.51 H new ATOM 0 HA THR A 22 -3.576 -11.456 -2.864 1.00 43.31 H new ATOM 0 HB THR A 22 -6.009 -12.090 -2.768 1.00 4.35 H new ATOM 0 HG1 THR A 22 -6.197 -12.145 -5.182 1.00 30.23 H new ATOM 0 HG21 THR A 22 -7.625 -10.731 -4.047 1.00 71.40 H new ATOM 0 HG22 THR A 22 -6.970 -9.836 -2.655 1.00 71.40 H new ATOM 0 HG23 THR A 22 -6.376 -9.489 -4.297 1.00 71.40 H new ATOM 317 N VAL A 23 -3.730 -9.780 -5.011 1.00 61.12 N ATOM 318 CA VAL A 23 -3.322 -8.734 -5.943 1.00 21.33 C ATOM 319 C VAL A 23 -4.247 -7.526 -5.852 1.00 21.31 C ATOM 320 O VAL A 23 -3.825 -6.392 -6.076 1.00 54.11 O ATOM 321 CB VAL A 23 -3.308 -9.249 -7.394 1.00 74.13 C ATOM 322 CG1 VAL A 23 -2.498 -10.532 -7.497 1.00 53.25 C ATOM 323 CG2 VAL A 23 -4.728 -9.463 -7.896 1.00 40.33 C ATOM 0 H VAL A 23 -3.833 -10.703 -5.432 1.00 61.12 H new ATOM 0 HA VAL A 23 -2.312 -8.436 -5.662 1.00 21.33 H new ATOM 0 HB VAL A 23 -2.834 -8.497 -8.024 1.00 74.13 H new ATOM 0 HG11 VAL A 23 -2.499 -10.881 -8.530 1.00 53.25 H new ATOM 0 HG12 VAL A 23 -1.473 -10.341 -7.180 1.00 53.25 H new ATOM 0 HG13 VAL A 23 -2.941 -11.294 -6.856 1.00 53.25 H new ATOM 0 HG21 VAL A 23 -4.700 -9.827 -8.923 1.00 40.33 H new ATOM 0 HG22 VAL A 23 -5.230 -10.196 -7.265 1.00 40.33 H new ATOM 0 HG23 VAL A 23 -5.273 -8.519 -7.860 1.00 40.33 H new ATOM 333 N GLN A 24 -5.510 -7.778 -5.522 1.00 44.21 N ATOM 334 CA GLN A 24 -6.496 -6.710 -5.402 1.00 64.30 C ATOM 335 C GLN A 24 -6.219 -5.851 -4.172 1.00 54.51 C ATOM 336 O GLN A 24 -6.240 -4.622 -4.242 1.00 43.34 O ATOM 337 CB GLN A 24 -7.906 -7.296 -5.324 1.00 22.11 C ATOM 338 CG GLN A 24 -8.664 -7.232 -6.640 1.00 75.51 C ATOM 339 CD GLN A 24 -9.644 -8.378 -6.805 1.00 10.22 C ATOM 340 OE1 GLN A 24 -10.746 -8.351 -6.257 1.00 11.14 O ATOM 341 NE2 GLN A 24 -9.247 -9.393 -7.563 1.00 23.22 N ATOM 0 H GLN A 24 -5.874 -8.712 -5.333 1.00 44.21 H new ATOM 0 HA GLN A 24 -6.422 -6.079 -6.288 1.00 64.30 H new ATOM 0 HB2 GLN A 24 -7.841 -8.335 -5.001 1.00 22.11 H new ATOM 0 HB3 GLN A 24 -8.472 -6.760 -4.562 1.00 22.11 H new ATOM 0 HG2 GLN A 24 -9.203 -6.286 -6.699 1.00 75.51 H new ATOM 0 HG3 GLN A 24 -7.953 -7.245 -7.466 1.00 75.51 H new ATOM 0 HE21 GLN A 24 -8.325 -9.374 -7.998 1.00 23.22 H new ATOM 0 HE22 GLN A 24 -9.864 -10.192 -7.710 1.00 23.22 H new ATOM 348 N LYS A 25 -5.963 -6.506 -3.045 1.00 14.31 N ATOM 349 CA LYS A 25 -5.683 -5.804 -1.798 1.00 3.52 C ATOM 350 C LYS A 25 -4.278 -5.209 -1.812 1.00 12.01 C ATOM 351 O LYS A 25 -3.979 -4.279 -1.063 1.00 22.01 O ATOM 352 CB LYS A 25 -5.835 -6.753 -0.608 1.00 71.55 C ATOM 353 CG LYS A 25 -7.259 -6.854 -0.087 1.00 42.03 C ATOM 354 CD LYS A 25 -8.230 -7.238 -1.191 1.00 51.20 C ATOM 355 CE LYS A 25 -9.599 -7.590 -0.630 1.00 41.41 C ATOM 356 NZ LYS A 25 -10.346 -6.380 -0.189 1.00 51.03 N1+ ATOM 0 H LYS A 25 -5.944 -7.523 -2.969 1.00 14.31 H new ATOM 0 HA LYS A 25 -6.402 -4.991 -1.699 1.00 3.52 H new ATOM 0 HB2 LYS A 25 -5.493 -7.746 -0.900 1.00 71.55 H new ATOM 0 HB3 LYS A 25 -5.185 -6.416 0.200 1.00 71.55 H new ATOM 0 HG2 LYS A 25 -7.304 -7.594 0.712 1.00 42.03 H new ATOM 0 HG3 LYS A 25 -7.558 -5.899 0.346 1.00 42.03 H new ATOM 0 HD2 LYS A 25 -8.326 -6.413 -1.896 1.00 51.20 H new ATOM 0 HD3 LYS A 25 -7.834 -8.088 -1.747 1.00 51.20 H new ATOM 0 HE2 LYS A 25 -10.178 -8.117 -1.388 1.00 41.41 H new ATOM 0 HE3 LYS A 25 -9.482 -8.271 0.213 1.00 41.41 H new ATOM 0 HZ1 LYS A 25 -11.274 -6.663 0.187 1.00 51.03 H new ATOM 0 HZ2 LYS A 25 -9.806 -5.890 0.553 1.00 51.03 H new ATOM 0 HZ3 LYS A 25 -10.481 -5.741 -0.998 1.00 51.03 H new ATOM 366 N LEU A 26 -3.421 -5.752 -2.670 1.00 0.34 N ATOM 367 CA LEU A 26 -2.047 -5.274 -2.783 1.00 23.00 C ATOM 368 C LEU A 26 -1.955 -4.107 -3.761 1.00 1.12 C ATOM 369 O LEU A 26 -1.248 -3.131 -3.512 1.00 61.11 O ATOM 370 CB LEU A 26 -1.127 -6.409 -3.238 1.00 0.33 C ATOM 371 CG LEU A 26 0.238 -5.989 -3.783 1.00 13.12 C ATOM 372 CD1 LEU A 26 1.075 -5.345 -2.688 1.00 73.41 C ATOM 373 CD2 LEU A 26 0.965 -7.185 -4.379 1.00 23.31 C ATOM 0 H LEU A 26 -3.653 -6.523 -3.297 1.00 0.34 H new ATOM 0 HA LEU A 26 -1.727 -4.927 -1.800 1.00 23.00 H new ATOM 0 HB2 LEU A 26 -0.968 -7.081 -2.395 1.00 0.33 H new ATOM 0 HB3 LEU A 26 -1.643 -6.981 -4.009 1.00 0.33 H new ATOM 0 HG LEU A 26 0.082 -5.254 -4.572 1.00 13.12 H new ATOM 0 HD11 LEU A 26 2.043 -5.053 -3.095 1.00 73.41 H new ATOM 0 HD12 LEU A 26 0.560 -4.463 -2.307 1.00 73.41 H new ATOM 0 HD13 LEU A 26 1.223 -6.057 -1.876 1.00 73.41 H new ATOM 0 HD21 LEU A 26 1.935 -6.867 -4.762 1.00 23.31 H new ATOM 0 HD22 LEU A 26 1.109 -7.943 -3.610 1.00 23.31 H new ATOM 0 HD23 LEU A 26 0.372 -7.602 -5.193 1.00 23.31 H new ATOM 384 N ALA A 27 -2.676 -4.214 -4.872 1.00 71.41 N ATOM 385 CA ALA A 27 -2.678 -3.166 -5.885 1.00 72.12 C ATOM 386 C ALA A 27 -3.173 -1.846 -5.306 1.00 5.42 C ATOM 387 O ALA A 27 -2.936 -0.779 -5.877 1.00 32.41 O ATOM 388 CB ALA A 27 -3.538 -3.580 -7.070 1.00 34.53 C ATOM 0 H ALA A 27 -3.266 -5.016 -5.093 1.00 71.41 H new ATOM 0 HA ALA A 27 -1.653 -3.022 -6.227 1.00 72.12 H new ATOM 0 HB1 ALA A 27 -3.531 -2.788 -7.819 1.00 34.53 H new ATOM 0 HB2 ALA A 27 -3.140 -4.496 -7.506 1.00 34.53 H new ATOM 0 HB3 ALA A 27 -4.561 -3.753 -6.735 1.00 34.53 H new ATOM 394 N HIS A 28 -3.860 -1.922 -4.171 1.00 42.14 N ATOM 395 CA HIS A 28 -4.387 -0.730 -3.516 1.00 34.04 C ATOM 396 C HIS A 28 -3.289 0.309 -3.309 1.00 73.42 C ATOM 397 O HIS A 28 -3.557 1.510 -3.278 1.00 62.54 O ATOM 398 CB HIS A 28 -5.016 -1.099 -2.171 1.00 21.20 C ATOM 399 CG HIS A 28 -6.512 -1.041 -2.173 1.00 41.51 C ATOM 400 ND1 HIS A 28 -7.226 -0.002 -1.615 1.00 4.30 N ATOM 401 CD2 HIS A 28 -7.431 -1.901 -2.671 1.00 1.32 C ATOM 402 CE1 HIS A 28 -8.519 -0.225 -1.768 1.00 52.13 C ATOM 403 NE2 HIS A 28 -8.671 -1.372 -2.407 1.00 24.22 N ATOM 0 H HIS A 28 -4.065 -2.796 -3.686 1.00 42.14 H new ATOM 0 HA HIS A 28 -5.152 -0.299 -4.162 1.00 34.04 H new ATOM 0 HB2 HIS A 28 -4.700 -2.105 -1.895 1.00 21.20 H new ATOM 0 HB3 HIS A 28 -4.636 -0.424 -1.404 1.00 21.20 H new ATOM 0 HD2 HIS A 28 -7.227 -2.831 -3.181 1.00 1.32 H new ATOM 0 HE1 HIS A 28 -9.316 0.420 -1.429 1.00 52.13 H new ATOM 0 HE2 HIS A 28 -9.563 -1.795 -2.662 1.00 24.22 H new ATOM 410 N GLN A 29 -2.054 -0.163 -3.169 1.00 13.41 N ATOM 411 CA GLN A 29 -0.917 0.725 -2.965 1.00 23.25 C ATOM 412 C GLN A 29 -0.166 0.958 -4.272 1.00 62.11 C ATOM 413 O GLN A 29 0.554 1.947 -4.418 1.00 32.30 O ATOM 414 CB GLN A 29 0.031 0.142 -1.915 1.00 13.23 C ATOM 415 CG GLN A 29 0.561 -1.237 -2.273 1.00 22.10 C ATOM 416 CD GLN A 29 1.946 -1.493 -1.713 1.00 72.13 C ATOM 417 OE1 GLN A 29 2.946 -1.383 -2.423 1.00 0.21 O ATOM 418 NE2 GLN A 29 2.012 -1.837 -0.432 1.00 72.20 N ATOM 0 H GLN A 29 -1.816 -1.155 -3.193 1.00 13.41 H new ATOM 0 HA GLN A 29 -1.296 1.683 -2.610 1.00 23.25 H new ATOM 0 HB2 GLN A 29 0.872 0.822 -1.780 1.00 13.23 H new ATOM 0 HB3 GLN A 29 -0.490 0.085 -0.959 1.00 13.23 H new ATOM 0 HG2 GLN A 29 -0.125 -1.995 -1.896 1.00 22.10 H new ATOM 0 HG3 GLN A 29 0.587 -1.342 -3.358 1.00 22.10 H new ATOM 0 HE21 GLN A 29 1.158 -1.916 0.119 1.00 72.20 H new ATOM 0 HE22 GLN A 29 2.917 -2.022 0.000 1.00 72.20 H new ATOM 425 N ILE A 30 -0.338 0.042 -5.218 1.00 72.44 N ATOM 426 CA ILE A 30 0.323 0.148 -6.513 1.00 20.44 C ATOM 427 C ILE A 30 0.050 1.500 -7.161 1.00 21.05 C ATOM 428 O ILE A 30 0.892 2.037 -7.881 1.00 0.31 O ATOM 429 CB ILE A 30 -0.133 -0.970 -7.471 1.00 4.45 C ATOM 430 CG1 ILE A 30 0.741 -2.212 -7.294 1.00 33.34 C ATOM 431 CG2 ILE A 30 -0.085 -0.483 -8.912 1.00 22.15 C ATOM 432 CD1 ILE A 30 0.998 -2.569 -5.846 1.00 1.34 C ATOM 0 H ILE A 30 -0.930 -0.782 -5.112 1.00 72.44 H new ATOM 0 HA ILE A 30 1.393 0.045 -6.330 1.00 20.44 H new ATOM 0 HB ILE A 30 -1.162 -1.237 -7.231 1.00 4.45 H new ATOM 0 HG12 ILE A 30 0.262 -3.057 -7.789 1.00 33.34 H new ATOM 0 HG13 ILE A 30 1.695 -2.049 -7.795 1.00 33.34 H new ATOM 0 HG21 ILE A 30 -0.410 -1.283 -9.577 1.00 22.15 H new ATOM 0 HG22 ILE A 30 -0.746 0.376 -9.028 1.00 22.15 H new ATOM 0 HG23 ILE A 30 0.935 -0.193 -9.164 1.00 22.15 H new ATOM 0 HD11 ILE A 30 1.624 -3.460 -5.797 1.00 1.34 H new ATOM 0 HD12 ILE A 30 1.505 -1.741 -5.352 1.00 1.34 H new ATOM 0 HD13 ILE A 30 0.050 -2.764 -5.346 1.00 1.34 H new ATOM 443 N TYR A 31 -1.131 2.048 -6.898 1.00 5.14 N ATOM 444 CA TYR A 31 -1.516 3.339 -7.454 1.00 42.54 C ATOM 445 C TYR A 31 -1.536 4.416 -6.373 1.00 74.50 C ATOM 446 O TYR A 31 -2.176 5.455 -6.530 1.00 3.33 O ATOM 447 CB TYR A 31 -2.890 3.243 -8.119 1.00 33.03 C ATOM 448 CG TYR A 31 -3.969 2.709 -7.204 1.00 22.23 C ATOM 449 CD1 TYR A 31 -4.576 3.530 -6.260 1.00 40.23 C ATOM 450 CD2 TYR A 31 -4.381 1.385 -7.281 1.00 22.23 C ATOM 451 CE1 TYR A 31 -5.561 3.048 -5.422 1.00 35.43 C ATOM 452 CE2 TYR A 31 -5.367 0.894 -6.446 1.00 52.13 C ATOM 453 CZ TYR A 31 -5.954 1.729 -5.518 1.00 71.13 C ATOM 454 OH TYR A 31 -6.935 1.243 -4.686 1.00 12.14 O ATOM 0 H TYR A 31 -1.839 1.618 -6.303 1.00 5.14 H new ATOM 0 HA TYR A 31 -0.775 3.617 -8.204 1.00 42.54 H new ATOM 0 HB2 TYR A 31 -3.182 4.231 -8.474 1.00 33.03 H new ATOM 0 HB3 TYR A 31 -2.816 2.599 -8.995 1.00 33.03 H new ATOM 0 HD1 TYR A 31 -4.271 4.563 -6.181 1.00 40.23 H new ATOM 0 HD2 TYR A 31 -3.923 0.728 -8.006 1.00 22.23 H new ATOM 0 HE1 TYR A 31 -6.022 3.700 -4.695 1.00 35.43 H new ATOM 0 HE2 TYR A 31 -5.676 -0.138 -6.520 1.00 52.13 H new ATOM 0 HH TYR A 31 -7.262 0.386 -5.032 1.00 12.14 H new ATOM 463 N GLN A 32 -0.831 4.156 -5.277 1.00 44.44 N ATOM 464 CA GLN A 32 -0.767 5.102 -4.169 1.00 10.34 C ATOM 465 C GLN A 32 0.564 5.848 -4.165 1.00 74.32 C ATOM 466 O GLN A 32 0.636 7.009 -3.762 1.00 64.44 O ATOM 467 CB GLN A 32 -0.962 4.375 -2.838 1.00 61.11 C ATOM 468 CG GLN A 32 -2.415 4.051 -2.529 1.00 1.33 C ATOM 469 CD GLN A 32 -3.113 5.165 -1.772 1.00 61.34 C ATOM 470 OE1 GLN A 32 -3.536 6.159 -2.361 1.00 11.42 O ATOM 471 NE2 GLN A 32 -3.237 5.002 -0.460 1.00 74.35 N ATOM 0 H GLN A 32 -0.297 3.299 -5.132 1.00 44.44 H new ATOM 0 HA GLN A 32 -1.569 5.829 -4.299 1.00 10.34 H new ATOM 0 HB2 GLN A 32 -0.387 3.449 -2.852 1.00 61.11 H new ATOM 0 HB3 GLN A 32 -0.557 4.990 -2.035 1.00 61.11 H new ATOM 0 HG2 GLN A 32 -2.947 3.861 -3.461 1.00 1.33 H new ATOM 0 HG3 GLN A 32 -2.462 3.133 -1.943 1.00 1.33 H new ATOM 0 HE21 GLN A 32 -2.871 4.161 -0.014 1.00 74.35 H new ATOM 0 HE22 GLN A 32 -3.698 5.718 0.101 1.00 74.35 H new ATOM 478 N PHE A 33 1.616 5.171 -4.615 1.00 0.53 N ATOM 479 CA PHE A 33 2.946 5.768 -4.661 1.00 13.50 C ATOM 480 C PHE A 33 3.174 6.486 -5.989 1.00 33.13 C ATOM 481 O PHE A 33 4.061 7.332 -6.107 1.00 52.12 O ATOM 482 CB PHE A 33 4.017 4.696 -4.459 1.00 21.44 C ATOM 483 CG PHE A 33 4.171 3.770 -5.632 1.00 14.52 C ATOM 484 CD1 PHE A 33 4.936 4.139 -6.726 1.00 63.21 C ATOM 485 CD2 PHE A 33 3.548 2.533 -5.641 1.00 31.02 C ATOM 486 CE1 PHE A 33 5.078 3.290 -7.807 1.00 23.15 C ATOM 487 CE2 PHE A 33 3.685 1.680 -6.719 1.00 61.43 C ATOM 488 CZ PHE A 33 4.453 2.058 -7.803 1.00 42.43 C ATOM 0 H PHE A 33 1.573 4.209 -4.953 1.00 0.53 H new ATOM 0 HA PHE A 33 3.017 6.499 -3.855 1.00 13.50 H new ATOM 0 HB2 PHE A 33 4.973 5.182 -4.263 1.00 21.44 H new ATOM 0 HB3 PHE A 33 3.770 4.110 -3.574 1.00 21.44 H new ATOM 0 HD1 PHE A 33 5.427 5.101 -6.734 1.00 63.21 H new ATOM 0 HD2 PHE A 33 2.948 2.232 -4.795 1.00 31.02 H new ATOM 0 HE1 PHE A 33 5.677 3.589 -8.654 1.00 23.15 H new ATOM 0 HE2 PHE A 33 3.192 0.719 -6.714 1.00 61.43 H new ATOM 0 HZ PHE A 33 4.565 1.392 -8.646 1.00 42.43 H new ATOM 497 N THR A 34 2.366 6.141 -6.987 1.00 20.41 N ATOM 498 CA THR A 34 2.479 6.749 -8.307 1.00 24.30 C ATOM 499 C THR A 34 1.109 7.114 -8.864 1.00 54.00 C ATOM 500 O THR A 34 0.935 8.170 -9.472 1.00 23.22 O ATOM 501 CB THR A 34 3.191 5.810 -9.299 1.00 31.33 C ATOM 502 OG1 THR A 34 3.253 6.420 -10.593 1.00 10.00 O ATOM 503 CG2 THR A 34 2.465 4.475 -9.397 1.00 3.05 C ATOM 0 H THR A 34 1.626 5.444 -6.906 1.00 20.41 H new ATOM 0 HA THR A 34 3.072 7.656 -8.187 1.00 24.30 H new ATOM 0 HB THR A 34 4.202 5.631 -8.933 1.00 31.33 H new ATOM 0 HG1 THR A 34 4.126 6.238 -10.999 1.00 10.00 H new ATOM 0 HG21 THR A 34 2.986 3.829 -10.103 1.00 3.05 H new ATOM 0 HG22 THR A 34 2.444 3.999 -8.417 1.00 3.05 H new ATOM 0 HG23 THR A 34 1.444 4.640 -9.741 1.00 3.05 H new ATOM 511 N ASP A 35 0.136 6.234 -8.653 1.00 21.33 N ATOM 512 CA ASP A 35 -1.222 6.465 -9.132 1.00 22.24 C ATOM 513 C ASP A 35 -1.261 6.496 -10.656 1.00 52.12 C ATOM 514 O ASP A 35 -1.654 7.496 -11.258 1.00 41.11 O ATOM 515 CB ASP A 35 -1.768 7.777 -8.568 1.00 11.13 C ATOM 516 CG ASP A 35 -3.266 7.910 -8.759 1.00 55.11 C ATOM 517 OD1 ASP A 35 -3.831 7.149 -9.573 1.00 41.43 O ATOM 518 OD2 ASP A 35 -3.875 8.773 -8.092 1.00 53.44 O ATOM 0 H ASP A 35 0.263 5.354 -8.153 1.00 21.33 H new ATOM 0 HA ASP A 35 -1.848 5.642 -8.787 1.00 22.24 H new ATOM 0 HB2 ASP A 35 -1.533 7.838 -7.505 1.00 11.13 H new ATOM 0 HB3 ASP A 35 -1.267 8.614 -9.054 1.00 11.13 H new ATOM 522 N LYS A 36 -0.852 5.394 -11.276 1.00 43.05 N ATOM 523 CA LYS A 36 -0.840 5.294 -12.732 1.00 32.15 C ATOM 524 C LYS A 36 -2.136 4.673 -13.244 1.00 72.53 C ATOM 525 O LYS A 36 -2.575 4.962 -14.357 1.00 15.34 O ATOM 526 CB LYS A 36 0.356 4.461 -13.196 1.00 62.52 C ATOM 527 CG LYS A 36 1.522 5.296 -13.696 1.00 1.15 C ATOM 528 CD LYS A 36 2.819 4.915 -13.003 1.00 20.41 C ATOM 529 CE LYS A 36 3.438 3.672 -13.622 1.00 64.54 C ATOM 530 NZ LYS A 36 3.911 2.712 -12.587 1.00 63.55 N1+ ATOM 0 H LYS A 36 -0.524 4.557 -10.793 1.00 43.05 H new ATOM 0 HA LYS A 36 -0.754 6.301 -13.141 1.00 32.15 H new ATOM 0 HB2 LYS A 36 0.695 3.836 -12.370 1.00 62.52 H new ATOM 0 HB3 LYS A 36 0.033 3.789 -13.992 1.00 62.52 H new ATOM 0 HG2 LYS A 36 1.631 5.163 -14.772 1.00 1.15 H new ATOM 0 HG3 LYS A 36 1.314 6.352 -13.525 1.00 1.15 H new ATOM 0 HD2 LYS A 36 3.524 5.744 -13.067 1.00 20.41 H new ATOM 0 HD3 LYS A 36 2.629 4.739 -11.944 1.00 20.41 H new ATOM 0 HE2 LYS A 36 2.705 3.182 -14.263 1.00 64.54 H new ATOM 0 HE3 LYS A 36 4.275 3.961 -14.258 1.00 64.54 H new ATOM 0 HZ1 LYS A 36 4.326 1.879 -13.050 1.00 63.55 H new ATOM 0 HZ2 LYS A 36 4.629 3.170 -11.991 1.00 63.55 H new ATOM 0 HZ3 LYS A 36 3.108 2.415 -11.996 1.00 63.55 H new ATOM 540 N ASP A 37 -2.743 3.821 -12.425 1.00 64.53 N ATOM 541 CA ASP A 37 -3.989 3.161 -12.796 1.00 30.24 C ATOM 542 C ASP A 37 -5.069 4.186 -13.126 1.00 1.20 C ATOM 543 O ASP A 37 -4.820 5.392 -13.116 1.00 73.20 O ATOM 544 CB ASP A 37 -4.463 2.249 -11.663 1.00 74.25 C ATOM 545 CG ASP A 37 -3.636 0.983 -11.554 1.00 4.24 C ATOM 546 OD1 ASP A 37 -3.836 0.070 -12.381 1.00 63.24 O ATOM 547 OD2 ASP A 37 -2.788 0.906 -10.640 1.00 64.52 O ATOM 0 H ASP A 37 -2.392 3.571 -11.500 1.00 64.53 H new ATOM 0 HA ASP A 37 -3.803 2.558 -13.685 1.00 30.24 H new ATOM 0 HB2 ASP A 37 -4.416 2.792 -10.719 1.00 74.25 H new ATOM 0 HB3 ASP A 37 -5.508 1.984 -11.827 1.00 74.25 H new ATOM 551 N LYS A 38 -6.270 3.700 -13.420 1.00 74.43 N ATOM 552 CA LYS A 38 -7.389 4.572 -13.753 1.00 70.34 C ATOM 553 C LYS A 38 -7.566 5.658 -12.697 1.00 34.21 C ATOM 554 O LYS A 38 -7.141 5.498 -11.553 1.00 1.33 O ATOM 555 CB LYS A 38 -8.677 3.756 -13.883 1.00 1.22 C ATOM 556 CG LYS A 38 -9.712 4.393 -14.796 1.00 64.33 C ATOM 557 CD LYS A 38 -11.088 3.784 -14.590 1.00 72.10 C ATOM 558 CE LYS A 38 -11.187 2.403 -15.221 1.00 21.25 C ATOM 559 NZ LYS A 38 -11.437 2.479 -16.686 1.00 65.32 N1+ ATOM 0 H LYS A 38 -6.493 2.705 -13.434 1.00 74.43 H new ATOM 0 HA LYS A 38 -7.172 5.051 -14.708 1.00 70.34 H new ATOM 0 HB2 LYS A 38 -8.432 2.764 -14.262 1.00 1.22 H new ATOM 0 HB3 LYS A 38 -9.113 3.620 -12.893 1.00 1.22 H new ATOM 0 HG2 LYS A 38 -9.756 5.465 -14.605 1.00 64.33 H new ATOM 0 HG3 LYS A 38 -9.409 4.266 -15.835 1.00 64.33 H new ATOM 0 HD2 LYS A 38 -11.300 3.714 -13.523 1.00 72.10 H new ATOM 0 HD3 LYS A 38 -11.845 4.438 -15.023 1.00 72.10 H new ATOM 0 HE2 LYS A 38 -10.264 1.853 -15.038 1.00 21.25 H new ATOM 0 HE3 LYS A 38 -11.991 1.843 -14.744 1.00 21.25 H new ATOM 0 HZ1 LYS A 38 -11.498 1.518 -17.078 1.00 65.32 H new ATOM 0 HZ2 LYS A 38 -12.331 2.981 -16.860 1.00 65.32 H new ATOM 0 HZ3 LYS A 38 -10.657 2.991 -17.145 1.00 65.32 H new ATOM 569 N ASP A 39 -8.198 6.759 -13.088 1.00 60.31 N ATOM 570 CA ASP A 39 -8.434 7.870 -12.173 1.00 44.45 C ATOM 571 C ASP A 39 -9.740 8.583 -12.508 1.00 74.41 C ATOM 572 O ASP A 39 -9.746 9.765 -12.847 1.00 25.53 O ATOM 573 CB ASP A 39 -7.269 8.861 -12.229 1.00 53.40 C ATOM 574 CG ASP A 39 -6.140 8.481 -11.293 1.00 25.11 C ATOM 575 OD1 ASP A 39 -5.429 7.499 -11.589 1.00 63.15 O ATOM 576 OD2 ASP A 39 -5.967 9.165 -10.262 1.00 14.50 O ATOM 0 H ASP A 39 -8.556 6.906 -14.032 1.00 60.31 H new ATOM 0 HA ASP A 39 -8.510 7.466 -11.163 1.00 44.45 H new ATOM 0 HB2 ASP A 39 -6.889 8.913 -13.249 1.00 53.40 H new ATOM 0 HB3 ASP A 39 -7.630 9.857 -11.972 1.00 53.40 H new ATOM 580 N ASN A 40 -10.847 7.853 -12.413 1.00 74.41 N ATOM 581 CA ASN A 40 -12.161 8.413 -12.709 1.00 22.24 C ATOM 582 C ASN A 40 -12.166 9.097 -14.072 1.00 53.04 C ATOM 583 O ASN A 40 -12.808 10.131 -14.258 1.00 31.34 O ATOM 584 CB ASN A 40 -12.567 9.412 -11.623 1.00 51.12 C ATOM 585 CG ASN A 40 -12.431 8.836 -10.227 1.00 10.05 C ATOM 586 OD1 ASN A 40 -13.372 8.250 -9.691 1.00 21.43 O ATOM 587 ND2 ASN A 40 -11.255 9.000 -9.631 1.00 14.01 N ATOM 0 H ASN A 40 -10.860 6.872 -12.133 1.00 74.41 H new ATOM 0 HA ASN A 40 -12.882 7.595 -12.730 1.00 22.24 H new ATOM 0 HB2 ASN A 40 -11.949 10.306 -11.706 1.00 51.12 H new ATOM 0 HB3 ASN A 40 -13.599 9.722 -11.786 1.00 51.12 H new ATOM 0 HD21 ASN A 40 -11.104 8.633 -8.691 1.00 14.01 H new ATOM 0 HD22 ASN A 40 -10.503 9.492 -10.113 1.00 14.01 H new ATOM 593 N VAL A 41 -11.446 8.511 -15.025 1.00 2.43 N ATOM 594 CA VAL A 41 -11.370 9.063 -16.372 1.00 44.44 C ATOM 595 C VAL A 41 -12.674 8.844 -17.130 1.00 61.24 C ATOM 596 O VAL A 41 -13.333 7.818 -16.969 1.00 23.22 O ATOM 597 CB VAL A 41 -10.212 8.434 -17.170 1.00 53.32 C ATOM 598 CG1 VAL A 41 -10.348 6.919 -17.205 1.00 12.30 C ATOM 599 CG2 VAL A 41 -10.165 9.005 -18.580 1.00 3.15 C ATOM 0 H VAL A 41 -10.908 7.655 -14.888 1.00 2.43 H new ATOM 0 HA VAL A 41 -11.191 10.133 -16.267 1.00 44.44 H new ATOM 0 HB VAL A 41 -9.275 8.680 -16.671 1.00 53.32 H new ATOM 0 HG11 VAL A 41 -9.521 6.492 -17.773 1.00 12.30 H new ATOM 0 HG12 VAL A 41 -10.329 6.528 -16.188 1.00 12.30 H new ATOM 0 HG13 VAL A 41 -11.291 6.649 -17.680 1.00 12.30 H new ATOM 0 HG21 VAL A 41 -9.341 8.550 -19.130 1.00 3.15 H new ATOM 0 HG22 VAL A 41 -11.104 8.791 -19.091 1.00 3.15 H new ATOM 0 HG23 VAL A 41 -10.016 10.084 -18.531 1.00 3.15 H new ATOM 609 N ALA A 42 -13.039 9.815 -17.960 1.00 11.31 N ATOM 610 CA ALA A 42 -14.263 9.728 -18.747 1.00 12.55 C ATOM 611 C ALA A 42 -14.089 8.783 -19.931 1.00 34.40 C ATOM 612 O ALA A 42 -12.974 8.477 -20.352 1.00 71.53 O ATOM 613 CB ALA A 42 -14.681 11.109 -19.229 1.00 3.32 C ATOM 0 H ALA A 42 -12.504 10.671 -18.105 1.00 11.31 H new ATOM 0 HA ALA A 42 -15.048 9.326 -18.107 1.00 12.55 H new ATOM 0 HB1 ALA A 42 -15.596 11.028 -19.815 1.00 3.32 H new ATOM 0 HB2 ALA A 42 -14.856 11.757 -18.370 1.00 3.32 H new ATOM 0 HB3 ALA A 42 -13.890 11.533 -19.848 1.00 3.32 H new ATOM 619 N PRO A 43 -15.217 8.307 -20.480 1.00 43.22 N ATOM 620 CA PRO A 43 -15.214 7.389 -21.623 1.00 50.12 C ATOM 621 C PRO A 43 -14.756 8.067 -22.910 1.00 32.13 C ATOM 622 O PRO A 43 -14.338 7.402 -23.858 1.00 63.13 O ATOM 623 CB PRO A 43 -16.680 6.961 -21.737 1.00 31.42 C ATOM 624 CG PRO A 43 -17.450 8.079 -21.125 1.00 45.33 C ATOM 625 CD PRO A 43 -16.581 8.630 -20.029 1.00 4.42 C ATOM 0 HA PRO A 43 -14.523 6.559 -21.478 1.00 50.12 H new ATOM 0 HB2 PRO A 43 -16.967 6.805 -22.777 1.00 31.42 H new ATOM 0 HB3 PRO A 43 -16.860 6.023 -21.213 1.00 31.42 H new ATOM 0 HG2 PRO A 43 -17.678 8.846 -21.865 1.00 45.33 H new ATOM 0 HG3 PRO A 43 -18.402 7.726 -20.728 1.00 45.33 H new ATOM 0 HD2 PRO A 43 -16.720 9.704 -19.908 1.00 4.42 H new ATOM 0 HD3 PRO A 43 -16.806 8.169 -19.067 1.00 4.42 H new ATOM 630 N ARG A 44 -14.837 9.393 -22.936 1.00 52.02 N ATOM 631 CA ARG A 44 -14.431 10.160 -24.108 1.00 34.12 C ATOM 632 C ARG A 44 -12.914 10.317 -24.157 1.00 33.25 C ATOM 633 O ARG A 44 -12.316 10.322 -25.232 1.00 21.52 O ATOM 634 CB ARG A 44 -15.097 11.538 -24.097 1.00 42.42 C ATOM 635 CG ARG A 44 -14.821 12.357 -25.347 1.00 3.12 C ATOM 636 CD ARG A 44 -15.785 12.004 -26.469 1.00 0.44 C ATOM 637 NE ARG A 44 -17.077 12.666 -26.308 1.00 31.41 N ATOM 638 CZ ARG A 44 -18.036 12.640 -27.227 1.00 63.51 C ATOM 639 NH1 ARG A 44 -17.848 11.988 -28.366 1.00 53.14 N ATOM 640 NH2 ARG A 44 -19.185 13.266 -27.007 1.00 74.24 N ATOM 0 H ARG A 44 -15.180 9.959 -22.159 1.00 52.02 H new ATOM 0 HA ARG A 44 -14.751 9.616 -24.996 1.00 34.12 H new ATOM 0 HB2 ARG A 44 -16.174 11.411 -23.986 1.00 42.42 H new ATOM 0 HB3 ARG A 44 -14.750 12.093 -23.225 1.00 42.42 H new ATOM 0 HG2 ARG A 44 -14.906 13.418 -25.114 1.00 3.12 H new ATOM 0 HG3 ARG A 44 -13.797 12.184 -25.678 1.00 3.12 H new ATOM 0 HD2 ARG A 44 -15.348 12.290 -27.426 1.00 0.44 H new ATOM 0 HD3 ARG A 44 -15.931 10.924 -26.495 1.00 0.44 H new ATOM 0 HE ARG A 44 -17.253 13.176 -25.442 1.00 31.41 H new ATOM 0 HH11 ARG A 44 -16.966 11.505 -28.538 1.00 53.14 H new ATOM 0 HH12 ARG A 44 -18.585 11.969 -29.070 1.00 53.14 H new ATOM 0 HH21 ARG A 44 -19.333 13.768 -26.131 1.00 74.24 H new ATOM 0 HH22 ARG A 44 -19.920 13.245 -27.713 1.00 74.24 H new ATOM 651 N SER A 45 -12.301 10.444 -22.985 1.00 45.22 N ATOM 652 CA SER A 45 -10.853 10.605 -22.894 1.00 13.31 C ATOM 653 C SER A 45 -10.138 9.308 -23.261 1.00 13.13 C ATOM 654 O SER A 45 -9.119 9.320 -23.950 1.00 3.11 O ATOM 655 CB SER A 45 -10.456 11.038 -21.481 1.00 62.34 C ATOM 656 OG SER A 45 -11.467 10.714 -20.544 1.00 71.14 O ATOM 0 H SER A 45 -12.783 10.439 -22.086 1.00 45.22 H new ATOM 0 HA SER A 45 -10.552 11.377 -23.602 1.00 13.31 H new ATOM 0 HB2 SER A 45 -9.523 10.551 -21.197 1.00 62.34 H new ATOM 0 HB3 SER A 45 -10.272 12.112 -21.465 1.00 62.34 H new ATOM 0 HG SER A 45 -11.760 9.789 -20.685 1.00 71.14 H new ATOM 661 N LYS A 46 -10.682 8.188 -22.795 1.00 65.43 N ATOM 662 CA LYS A 46 -10.098 6.881 -23.073 1.00 0.22 C ATOM 663 C LYS A 46 -11.160 5.907 -23.573 1.00 52.12 C ATOM 664 O LYS A 46 -12.299 5.922 -23.105 1.00 51.42 O ATOM 665 CB LYS A 46 -9.428 6.320 -21.816 1.00 41.44 C ATOM 666 CG LYS A 46 -8.050 6.901 -21.553 1.00 20.32 C ATOM 667 CD LYS A 46 -7.029 6.394 -22.558 1.00 3.22 C ATOM 668 CE LYS A 46 -5.609 6.536 -22.030 1.00 54.34 C ATOM 669 NZ LYS A 46 -5.077 7.912 -22.233 1.00 63.20 N1+ ATOM 0 H LYS A 46 -11.526 8.160 -22.223 1.00 65.43 H new ATOM 0 HA LYS A 46 -9.347 7.005 -23.853 1.00 0.22 H new ATOM 0 HB2 LYS A 46 -10.067 6.517 -20.955 1.00 41.44 H new ATOM 0 HB3 LYS A 46 -9.345 5.237 -21.911 1.00 41.44 H new ATOM 0 HG2 LYS A 46 -8.098 7.989 -21.599 1.00 20.32 H new ATOM 0 HG3 LYS A 46 -7.730 6.639 -20.544 1.00 20.32 H new ATOM 0 HD2 LYS A 46 -7.230 5.347 -22.786 1.00 3.22 H new ATOM 0 HD3 LYS A 46 -7.129 6.949 -23.491 1.00 3.22 H new ATOM 0 HE2 LYS A 46 -5.590 6.292 -20.968 1.00 54.34 H new ATOM 0 HE3 LYS A 46 -4.961 5.818 -22.533 1.00 54.34 H new ATOM 0 HZ1 LYS A 46 -4.108 7.968 -21.860 1.00 63.20 H new ATOM 0 HZ2 LYS A 46 -5.071 8.135 -23.249 1.00 63.20 H new ATOM 0 HZ3 LYS A 46 -5.681 8.595 -21.732 1.00 63.20 H new ATOM 679 N ILE A 47 -10.780 5.061 -24.524 1.00 52.22 N ATOM 680 CA ILE A 47 -11.699 4.079 -25.085 1.00 33.21 C ATOM 681 C ILE A 47 -11.664 2.777 -24.291 1.00 64.10 C ATOM 682 O ILE A 47 -10.718 2.517 -23.547 1.00 42.32 O ATOM 683 CB ILE A 47 -11.371 3.777 -26.559 1.00 32.34 C ATOM 684 CG1 ILE A 47 -10.927 5.054 -27.276 1.00 74.25 C ATOM 685 CG2 ILE A 47 -12.577 3.164 -27.255 1.00 75.12 C ATOM 686 CD1 ILE A 47 -10.554 4.833 -28.726 1.00 14.31 C ATOM 0 H ILE A 47 -9.841 5.036 -24.922 1.00 52.22 H new ATOM 0 HA ILE A 47 -12.698 4.512 -25.025 1.00 33.21 H new ATOM 0 HB ILE A 47 -10.552 3.059 -26.595 1.00 32.34 H new ATOM 0 HG12 ILE A 47 -11.730 5.789 -27.224 1.00 74.25 H new ATOM 0 HG13 ILE A 47 -10.072 5.478 -26.750 1.00 74.25 H new ATOM 0 HG21 ILE A 47 -12.330 2.956 -28.296 1.00 75.12 H new ATOM 0 HG22 ILE A 47 -12.852 2.235 -26.755 1.00 75.12 H new ATOM 0 HG23 ILE A 47 -13.414 3.861 -27.213 1.00 75.12 H new ATOM 0 HD11 ILE A 47 -10.249 5.780 -29.172 1.00 14.31 H new ATOM 0 HD12 ILE A 47 -9.730 4.122 -28.785 1.00 14.31 H new ATOM 0 HD13 ILE A 47 -11.414 4.438 -29.267 1.00 14.31 H new ATOM 697 N SER A 48 -12.700 1.961 -24.456 1.00 30.12 N ATOM 698 CA SER A 48 -12.789 0.686 -23.754 1.00 45.30 C ATOM 699 C SER A 48 -13.631 -0.312 -24.543 1.00 72.13 C ATOM 700 O SER A 48 -14.768 -0.621 -24.188 1.00 35.23 O ATOM 701 CB SER A 48 -13.389 0.888 -22.361 1.00 32.04 C ATOM 702 OG SER A 48 -13.242 -0.278 -21.568 1.00 52.33 O ATOM 0 H SER A 48 -13.490 2.160 -25.070 1.00 30.12 H new ATOM 0 HA SER A 48 -11.781 0.284 -23.653 1.00 45.30 H new ATOM 0 HB2 SER A 48 -12.901 1.730 -21.870 1.00 32.04 H new ATOM 0 HB3 SER A 48 -14.446 1.140 -22.450 1.00 32.04 H new ATOM 0 HG SER A 48 -13.632 -0.123 -20.682 1.00 52.33 H new ATOM 707 N PRO A 49 -13.059 -0.828 -25.642 1.00 33.43 N ATOM 708 CA PRO A 49 -13.739 -1.799 -26.505 1.00 62.42 C ATOM 709 C PRO A 49 -13.902 -3.157 -25.833 1.00 32.23 C ATOM 710 O PRO A 49 -14.862 -3.880 -26.100 1.00 34.42 O ATOM 711 CB PRO A 49 -12.807 -1.910 -27.714 1.00 44.20 C ATOM 712 CG PRO A 49 -11.463 -1.533 -27.193 1.00 64.34 C ATOM 713 CD PRO A 49 -11.707 -0.504 -26.124 1.00 41.22 C ATOM 0 HA PRO A 49 -14.751 -1.483 -26.756 1.00 62.42 H new ATOM 0 HB2 PRO A 49 -12.805 -2.921 -28.120 1.00 44.20 H new ATOM 0 HB3 PRO A 49 -13.121 -1.244 -28.518 1.00 44.20 H new ATOM 0 HG2 PRO A 49 -10.944 -2.401 -26.787 1.00 64.34 H new ATOM 0 HG3 PRO A 49 -10.836 -1.129 -27.988 1.00 64.34 H new ATOM 0 HD2 PRO A 49 -10.969 -0.572 -25.325 1.00 41.22 H new ATOM 0 HD3 PRO A 49 -11.654 0.509 -26.522 1.00 41.22 H new ATOM 718 N GLN A 50 -12.960 -3.498 -24.959 1.00 34.20 N ATOM 719 CA GLN A 50 -13.001 -4.771 -24.248 1.00 60.25 C ATOM 720 C GLN A 50 -12.966 -5.941 -25.226 1.00 63.14 C ATOM 721 O GLN A 50 -13.988 -6.318 -25.797 1.00 33.32 O ATOM 722 CB GLN A 50 -14.258 -4.854 -23.381 1.00 33.43 C ATOM 723 CG GLN A 50 -14.379 -3.720 -22.375 1.00 54.31 C ATOM 724 CD GLN A 50 -15.817 -3.301 -22.140 1.00 74.12 C ATOM 725 OE1 GLN A 50 -16.414 -3.636 -21.116 1.00 41.22 O ATOM 726 NE2 GLN A 50 -16.381 -2.563 -23.088 1.00 12.44 N ATOM 0 H GLN A 50 -12.159 -2.911 -24.726 1.00 34.20 H new ATOM 0 HA GLN A 50 -12.121 -4.830 -23.607 1.00 60.25 H new ATOM 0 HB2 GLN A 50 -15.136 -4.851 -24.027 1.00 33.43 H new ATOM 0 HB3 GLN A 50 -14.259 -5.804 -22.847 1.00 33.43 H new ATOM 0 HG2 GLN A 50 -13.935 -4.030 -21.429 1.00 54.31 H new ATOM 0 HG3 GLN A 50 -13.808 -2.862 -22.729 1.00 54.31 H new ATOM 0 HE21 GLN A 50 -15.849 -2.309 -23.920 1.00 12.44 H new ATOM 0 HE22 GLN A 50 -17.346 -2.250 -22.984 1.00 12.44 H new ATOM 733 N GLY A 51 -11.780 -6.512 -25.415 1.00 73.32 N ATOM 734 CA GLY A 51 -11.633 -7.634 -26.324 1.00 54.24 C ATOM 735 C GLY A 51 -12.371 -8.868 -25.847 1.00 62.43 C ATOM 736 O GLY A 51 -11.862 -9.622 -25.017 1.00 73.53 O ATOM 0 H GLY A 51 -10.919 -6.218 -24.955 1.00 73.32 H new ATOM 0 HA2 GLY A 51 -12.004 -7.351 -27.309 1.00 54.24 H new ATOM 0 HA3 GLY A 51 -10.575 -7.869 -26.438 1.00 54.24 H new ATOM 740 N TYR A 52 -13.575 -9.076 -26.369 1.00 44.25 N ATOM 741 CA TYR A 52 -14.387 -10.225 -25.988 1.00 64.44 C ATOM 742 C TYR A 52 -13.720 -11.529 -26.417 1.00 63.24 C ATOM 743 O TYR A 52 -12.833 -11.501 -27.270 1.00 75.20 O ATOM 744 CB TYR A 52 -15.779 -10.122 -26.611 1.00 70.24 C ATOM 745 CG TYR A 52 -16.651 -9.064 -25.973 1.00 33.31 C ATOM 746 CD1 TYR A 52 -16.486 -7.720 -26.282 1.00 72.04 C ATOM 747 CD2 TYR A 52 -17.641 -9.410 -25.061 1.00 25.51 C ATOM 748 CE1 TYR A 52 -17.280 -6.751 -25.701 1.00 4.23 C ATOM 749 CE2 TYR A 52 -18.441 -8.447 -24.476 1.00 22.24 C ATOM 750 CZ TYR A 52 -18.256 -7.119 -24.799 1.00 13.21 C ATOM 751 OH TYR A 52 -19.050 -6.157 -24.218 1.00 65.13 O ATOM 0 H TYR A 52 -14.010 -8.463 -27.058 1.00 44.25 H new ATOM 0 HA TYR A 52 -14.482 -10.226 -24.902 1.00 64.44 H new ATOM 0 HB2 TYR A 52 -15.677 -9.904 -27.674 1.00 70.24 H new ATOM 0 HB3 TYR A 52 -16.277 -11.088 -26.530 1.00 70.24 H new ATOM 0 HD1 TYR A 52 -15.724 -7.428 -26.989 1.00 72.04 H new ATOM 0 HD2 TYR A 52 -17.788 -10.449 -24.805 1.00 25.51 H new ATOM 0 HE1 TYR A 52 -17.137 -5.710 -25.952 1.00 4.23 H new ATOM 0 HE2 TYR A 52 -19.207 -8.733 -23.770 1.00 22.24 H new ATOM 0 HH TYR A 52 -19.687 -6.584 -23.608 1.00 65.13 H new HETATM 760 N NH2 A 53 -14.157 -12.630 -25.825 1.00 20.32 N TER 763 NH2 A 53