USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 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 X(o=-0.13,f=-0.13) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.129 USER MOD Single : A 1 TYR N :NH3+ -102:sc= 0.0568 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.117 USER MOD Single : A 5 MET CE :methyl -162:sc= -0.034 (180deg=-0.385) USER MOD Single : A 6 ASN : amide:sc= 0.475 K(o=0.48,f=-0.45!) USER MOD Single : A 7 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.042) USER MOD Single : A 9 GLN : amide:sc= -2.07 K(o=-2.1,f=-4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 138:sc= 1.21 USER MOD Single : A 24 GLN : amide:sc= -0.51 X(o=-0.51,f=-0.044) 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 K(o=0,f=-2.2!) USER MOD Single : A 34 THR OG1 : rot 96:sc= -0.697 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0657) USER MOD Single : A 40 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.24) USER MOD Single : A 45 SER OG : rot 180:sc= 0 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= 0.187 X(o=0.19,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -0.354 6.700 18.750 1.00 3.00 N1+ ATOM 2 CA TYR A 1 0.271 6.959 17.458 1.00 34.33 C ATOM 3 C TYR A 1 0.719 5.658 16.799 1.00 1.42 C ATOM 4 O TYR A 1 0.980 4.664 17.476 1.00 54.31 O ATOM 5 CB TYR A 1 1.467 7.898 17.626 1.00 63.53 C ATOM 6 CG TYR A 1 1.941 8.512 16.328 1.00 60.15 C ATOM 7 CD1 TYR A 1 1.243 9.557 15.736 1.00 51.23 C ATOM 8 CD2 TYR A 1 3.088 8.049 15.695 1.00 74.45 C ATOM 9 CE1 TYR A 1 1.671 10.121 14.550 1.00 70.23 C ATOM 10 CE2 TYR A 1 3.525 8.608 14.509 1.00 3.34 C ATOM 11 CZ TYR A 1 2.813 9.644 13.941 1.00 14.20 C ATOM 12 OH TYR A 1 3.244 10.204 12.760 1.00 10.22 O ATOM 0 H1 TYR A 1 -1.388 6.761 18.654 1.00 3.00 H new ATOM 0 H2 TYR A 1 -0.092 5.748 19.078 1.00 3.00 H new ATOM 0 H3 TYR A 1 -0.028 7.406 19.441 1.00 3.00 H new ATOM 0 HA TYR A 1 -0.468 7.435 16.814 1.00 34.33 H new ATOM 0 HB2 TYR A 1 1.198 8.695 18.319 1.00 63.53 H new ATOM 0 HB3 TYR A 1 2.291 7.346 18.080 1.00 63.53 H new ATOM 0 HD1 TYR A 1 0.350 9.935 16.211 1.00 51.23 H new ATOM 0 HD2 TYR A 1 3.648 7.238 16.137 1.00 74.45 H new ATOM 0 HE1 TYR A 1 1.115 10.931 14.102 1.00 70.23 H new ATOM 0 HE2 TYR A 1 4.419 8.236 14.030 1.00 3.34 H new ATOM 0 HH TYR A 1 4.063 9.754 12.464 1.00 10.22 H new ATOM 21 N ARG A 2 0.806 5.674 15.472 1.00 24.03 N ATOM 22 CA ARG A 2 1.222 4.496 14.720 1.00 55.21 C ATOM 23 C ARG A 2 2.182 4.879 13.598 1.00 42.34 C ATOM 24 O ARG A 2 2.288 6.050 13.232 1.00 30.45 O ATOM 25 CB ARG A 2 0.002 3.778 14.140 1.00 2.30 C ATOM 26 CG ARG A 2 -0.820 4.641 13.196 1.00 21.23 C ATOM 27 CD ARG A 2 -0.471 4.364 11.742 1.00 3.42 C ATOM 28 NE ARG A 2 -1.637 4.473 10.869 1.00 61.30 N ATOM 29 CZ ARG A 2 -2.592 3.551 10.801 1.00 43.43 C ATOM 30 NH1 ARG A 2 -2.519 2.459 11.549 1.00 51.51 N ATOM 31 NH2 ARG A 2 -3.622 3.722 9.982 1.00 61.23 N ATOM 0 H ARG A 2 0.594 6.489 14.896 1.00 24.03 H new ATOM 0 HA ARG A 2 1.740 3.823 15.404 1.00 55.21 H new ATOM 0 HB2 ARG A 2 0.334 2.887 13.608 1.00 2.30 H new ATOM 0 HB3 ARG A 2 -0.634 3.442 14.959 1.00 2.30 H new ATOM 0 HG2 ARG A 2 -1.881 4.452 13.359 1.00 21.23 H new ATOM 0 HG3 ARG A 2 -0.646 5.694 13.419 1.00 21.23 H new ATOM 0 HD2 ARG A 2 0.295 5.066 11.413 1.00 3.42 H new ATOM 0 HD3 ARG A 2 -0.045 3.364 11.655 1.00 3.42 H new ATOM 0 HE ARG A 2 -1.723 5.301 10.280 1.00 61.30 H new ATOM 0 HH11 ARG A 2 -1.728 2.324 12.179 1.00 51.51 H new ATOM 0 HH12 ARG A 2 -3.254 1.753 11.494 1.00 51.51 H new ATOM 0 HH21 ARG A 2 -3.681 4.561 9.405 1.00 61.23 H new ATOM 0 HH22 ARG A 2 -4.355 3.015 9.930 1.00 61.23 H new ATOM 42 N GLN A 3 2.878 3.885 13.056 1.00 21.34 N ATOM 43 CA GLN A 3 3.829 4.119 11.977 1.00 43.23 C ATOM 44 C GLN A 3 3.783 2.987 10.955 1.00 51.00 C ATOM 45 O GLN A 3 2.898 2.133 11.001 1.00 70.10 O ATOM 46 CB GLN A 3 5.245 4.258 12.537 1.00 21.21 C ATOM 47 CG GLN A 3 5.330 5.161 13.758 1.00 24.22 C ATOM 48 CD GLN A 3 6.759 5.507 14.130 1.00 72.13 C ATOM 49 OE1 GLN A 3 7.434 6.255 13.421 1.00 14.41 O ATOM 50 NE2 GLN A 3 7.229 4.961 15.246 1.00 45.30 N ATOM 0 H GLN A 3 2.801 2.910 13.347 1.00 21.34 H new ATOM 0 HA GLN A 3 3.551 5.047 11.477 1.00 43.23 H new ATOM 0 HB2 GLN A 3 5.622 3.269 12.799 1.00 21.21 H new ATOM 0 HB3 GLN A 3 5.898 4.652 11.758 1.00 21.21 H new ATOM 0 HG2 GLN A 3 4.776 6.080 13.565 1.00 24.22 H new ATOM 0 HG3 GLN A 3 4.847 4.670 14.603 1.00 24.22 H new ATOM 0 HE21 GLN A 3 6.635 4.347 15.803 1.00 45.30 H new ATOM 0 HE22 GLN A 3 8.184 5.156 15.546 1.00 45.30 H new ATOM 57 N SER A 4 4.742 2.987 10.035 1.00 63.13 N ATOM 58 CA SER A 4 4.809 1.962 9.000 1.00 72.20 C ATOM 59 C SER A 4 4.794 0.566 9.616 1.00 54.11 C ATOM 60 O SER A 4 5.095 0.394 10.796 1.00 32.32 O ATOM 61 CB SER A 4 6.069 2.145 8.152 1.00 13.22 C ATOM 62 OG SER A 4 6.649 0.893 7.825 1.00 52.51 O ATOM 0 H SER A 4 5.484 3.686 9.985 1.00 63.13 H new ATOM 0 HA SER A 4 3.932 2.067 8.361 1.00 72.20 H new ATOM 0 HB2 SER A 4 5.821 2.685 7.238 1.00 13.22 H new ATOM 0 HB3 SER A 4 6.792 2.754 8.695 1.00 13.22 H new ATOM 0 HG SER A 4 7.452 1.036 7.282 1.00 52.51 H new ATOM 67 N MET A 5 4.441 -0.427 8.806 1.00 15.21 N ATOM 68 CA MET A 5 4.388 -1.809 9.270 1.00 41.31 C ATOM 69 C MET A 5 5.646 -2.568 8.862 1.00 11.02 C ATOM 70 O MET A 5 6.142 -3.410 9.608 1.00 72.54 O ATOM 71 CB MET A 5 3.149 -2.510 8.709 1.00 20.01 C ATOM 72 CG MET A 5 3.030 -2.414 7.196 1.00 41.20 C ATOM 73 SD MET A 5 1.597 -3.300 6.555 1.00 74.51 S ATOM 74 CE MET A 5 2.085 -4.996 6.859 1.00 72.33 C ATOM 0 H MET A 5 4.188 -0.301 7.826 1.00 15.21 H new ATOM 0 HA MET A 5 4.329 -1.799 10.358 1.00 41.31 H new ATOM 0 HB2 MET A 5 3.174 -3.561 8.997 1.00 20.01 H new ATOM 0 HB3 MET A 5 2.259 -2.076 9.164 1.00 20.01 H new ATOM 0 HG2 MET A 5 2.963 -1.365 6.906 1.00 41.20 H new ATOM 0 HG3 MET A 5 3.935 -2.814 6.738 1.00 41.20 H new ATOM 0 HE1 MET A 5 1.478 -5.664 6.248 1.00 72.33 H new ATOM 0 HE2 MET A 5 3.136 -5.124 6.601 1.00 72.33 H new ATOM 0 HE3 MET A 5 1.938 -5.234 7.913 1.00 72.33 H new ATOM 82 N ASN A 6 6.157 -2.263 7.673 1.00 34.25 N ATOM 83 CA ASN A 6 7.356 -2.918 7.167 1.00 62.44 C ATOM 84 C ASN A 6 7.736 -2.371 5.794 1.00 45.44 C ATOM 85 O ASN A 6 7.180 -1.374 5.336 1.00 52.12 O ATOM 86 CB ASN A 6 7.140 -4.431 7.083 1.00 45.41 C ATOM 87 CG ASN A 6 8.200 -5.209 7.839 1.00 5.11 C ATOM 88 OD1 ASN A 6 8.791 -6.150 7.310 1.00 1.13 O ATOM 89 ND2 ASN A 6 8.444 -4.817 9.085 1.00 61.54 N ATOM 0 H ASN A 6 5.759 -1.567 7.043 1.00 34.25 H new ATOM 0 HA ASN A 6 8.172 -2.712 7.860 1.00 62.44 H new ATOM 0 HB2 ASN A 6 6.157 -4.678 7.484 1.00 45.41 H new ATOM 0 HB3 ASN A 6 7.144 -4.738 6.037 1.00 45.41 H new ATOM 0 HD21 ASN A 6 9.146 -5.302 9.644 1.00 61.54 H new ATOM 0 HD22 ASN A 6 7.929 -4.031 9.482 1.00 61.54 H new ATOM 95 N ASN A 7 8.688 -3.032 5.142 1.00 44.43 N ATOM 96 CA ASN A 7 9.142 -2.611 3.821 1.00 25.34 C ATOM 97 C ASN A 7 10.158 -3.599 3.256 1.00 60.55 C ATOM 98 O ASN A 7 11.086 -4.017 3.949 1.00 61.45 O ATOM 99 CB ASN A 7 9.760 -1.213 3.892 1.00 31.43 C ATOM 100 CG ASN A 7 8.951 -0.184 3.126 1.00 30.11 C ATOM 101 OD1 ASN A 7 8.961 -0.161 1.896 1.00 63.25 O ATOM 102 ND2 ASN A 7 8.245 0.673 3.854 1.00 43.23 N ATOM 0 H ASN A 7 9.159 -3.860 5.506 1.00 44.43 H new ATOM 0 HA ASN A 7 8.277 -2.585 3.158 1.00 25.34 H new ATOM 0 HB2 ASN A 7 9.839 -0.906 4.935 1.00 31.43 H new ATOM 0 HB3 ASN A 7 10.773 -1.246 3.492 1.00 31.43 H new ATOM 0 HD21 ASN A 7 7.681 1.388 3.395 1.00 43.23 H new ATOM 0 HD22 ASN A 7 8.267 0.616 4.872 1.00 43.23 H new ATOM 108 N PHE A 8 9.975 -3.970 1.993 1.00 54.32 N ATOM 109 CA PHE A 8 10.874 -4.910 1.334 1.00 50.44 C ATOM 110 C PHE A 8 10.440 -5.158 -0.108 1.00 52.12 C ATOM 111 O PHE A 8 9.492 -4.543 -0.596 1.00 33.33 O ATOM 112 CB PHE A 8 10.915 -6.233 2.100 1.00 14.41 C ATOM 113 CG PHE A 8 9.573 -6.670 2.614 1.00 22.12 C ATOM 114 CD1 PHE A 8 8.535 -6.944 1.737 1.00 5.33 C ATOM 115 CD2 PHE A 8 9.349 -6.807 3.975 1.00 12.42 C ATOM 116 CE1 PHE A 8 7.300 -7.345 2.209 1.00 43.53 C ATOM 117 CE2 PHE A 8 8.115 -7.208 4.452 1.00 61.44 C ATOM 118 CZ PHE A 8 7.089 -7.478 3.567 1.00 60.21 C ATOM 0 H PHE A 8 9.212 -3.634 1.405 1.00 54.32 H new ATOM 0 HA PHE A 8 11.872 -4.473 1.325 1.00 50.44 H new ATOM 0 HB2 PHE A 8 11.316 -7.009 1.448 1.00 14.41 H new ATOM 0 HB3 PHE A 8 11.603 -6.136 2.940 1.00 14.41 H new ATOM 0 HD1 PHE A 8 8.693 -6.843 0.673 1.00 5.33 H new ATOM 0 HD2 PHE A 8 10.148 -6.598 4.671 1.00 12.42 H new ATOM 0 HE1 PHE A 8 6.499 -7.555 1.515 1.00 43.53 H new ATOM 0 HE2 PHE A 8 7.953 -7.310 5.515 1.00 61.44 H new ATOM 0 HZ PHE A 8 6.124 -7.792 3.937 1.00 60.21 H new ATOM 127 N GLN A 9 11.142 -6.061 -0.784 1.00 53.11 N ATOM 128 CA GLN A 9 10.830 -6.390 -2.170 1.00 51.03 C ATOM 129 C GLN A 9 9.471 -7.073 -2.276 1.00 13.04 C ATOM 130 O GLN A 9 8.662 -6.739 -3.141 1.00 14.34 O ATOM 131 CB GLN A 9 11.915 -7.293 -2.759 1.00 42.34 C ATOM 132 CG GLN A 9 12.171 -8.549 -1.942 1.00 72.43 C ATOM 133 CD GLN A 9 11.441 -9.760 -2.490 1.00 0.42 C ATOM 134 OE1 GLN A 9 10.697 -10.428 -1.771 1.00 51.01 O ATOM 135 NE2 GLN A 9 11.652 -10.050 -3.768 1.00 13.00 N ATOM 0 H GLN A 9 11.931 -6.578 -0.395 1.00 53.11 H new ATOM 0 HA GLN A 9 10.793 -5.460 -2.737 1.00 51.03 H new ATOM 0 HB2 GLN A 9 11.628 -7.580 -3.771 1.00 42.34 H new ATOM 0 HB3 GLN A 9 12.843 -6.727 -2.840 1.00 42.34 H new ATOM 0 HG2 GLN A 9 13.242 -8.753 -1.922 1.00 72.43 H new ATOM 0 HG3 GLN A 9 11.860 -8.377 -0.912 1.00 72.43 H new ATOM 0 HE21 GLN A 9 12.277 -9.469 -4.326 1.00 13.00 H new ATOM 0 HE22 GLN A 9 11.189 -10.854 -4.192 1.00 13.00 H new ATOM 142 N GLY A 10 9.226 -8.034 -1.388 1.00 45.41 N ATOM 143 CA GLY A 10 7.963 -8.749 -1.399 1.00 64.42 C ATOM 144 C GLY A 10 8.086 -10.148 -0.827 1.00 52.25 C ATOM 145 O GLY A 10 8.078 -11.132 -1.569 1.00 13.30 O ATOM 0 H GLY A 10 9.879 -8.329 -0.662 1.00 45.41 H new ATOM 0 HA2 GLY A 10 7.226 -8.188 -0.824 1.00 64.42 H new ATOM 0 HA3 GLY A 10 7.591 -8.809 -2.422 1.00 64.42 H new ATOM 149 N LEU A 11 8.200 -10.237 0.492 1.00 35.51 N ATOM 150 CA LEU A 11 8.326 -11.528 1.163 1.00 42.02 C ATOM 151 C LEU A 11 7.061 -11.859 1.947 1.00 53.13 C ATOM 152 O LEU A 11 6.496 -12.944 1.803 1.00 35.31 O ATOM 153 CB LEU A 11 9.534 -11.521 2.102 1.00 42.53 C ATOM 154 CG LEU A 11 9.831 -10.195 2.804 1.00 31.20 C ATOM 155 CD1 LEU A 11 10.136 -10.428 4.275 1.00 0.50 C ATOM 156 CD2 LEU A 11 10.988 -9.478 2.123 1.00 35.12 C ATOM 0 H LEU A 11 8.208 -9.433 1.119 1.00 35.51 H new ATOM 0 HA LEU A 11 8.470 -12.294 0.401 1.00 42.02 H new ATOM 0 HB2 LEU A 11 9.382 -12.286 2.863 1.00 42.53 H new ATOM 0 HB3 LEU A 11 10.415 -11.812 1.530 1.00 42.53 H new ATOM 0 HG LEU A 11 8.947 -9.562 2.733 1.00 31.20 H new ATOM 0 HD11 LEU A 11 10.345 -9.474 4.759 1.00 0.50 H new ATOM 0 HD12 LEU A 11 9.277 -10.898 4.755 1.00 0.50 H new ATOM 0 HD13 LEU A 11 11.005 -11.080 4.368 1.00 0.50 H new ATOM 0 HD21 LEU A 11 11.185 -8.537 2.636 1.00 35.12 H new ATOM 0 HD22 LEU A 11 11.878 -10.106 2.162 1.00 35.12 H new ATOM 0 HD23 LEU A 11 10.730 -9.277 1.083 1.00 35.12 H new ATOM 167 N ARG A 12 6.619 -10.918 2.774 1.00 15.14 N ATOM 168 CA ARG A 12 5.419 -11.110 3.581 1.00 44.25 C ATOM 169 C ARG A 12 4.239 -10.344 2.990 1.00 4.12 C ATOM 170 O ARG A 12 3.237 -10.110 3.666 1.00 51.11 O ATOM 171 CB ARG A 12 5.668 -10.656 5.020 1.00 42.33 C ATOM 172 CG ARG A 12 6.783 -11.419 5.716 1.00 42.25 C ATOM 173 CD ARG A 12 7.574 -10.518 6.651 1.00 21.54 C ATOM 174 NE ARG A 12 8.604 -11.255 7.379 1.00 64.55 N ATOM 175 CZ ARG A 12 8.356 -12.011 8.442 1.00 74.11 C ATOM 176 NH1 ARG A 12 7.117 -12.130 8.899 1.00 2.34 N ATOM 177 NH2 ARG A 12 9.347 -12.650 9.049 1.00 34.05 N ATOM 0 H ARG A 12 7.074 -10.014 2.903 1.00 15.14 H new ATOM 0 HA ARG A 12 5.177 -12.173 3.580 1.00 44.25 H new ATOM 0 HB2 ARG A 12 5.912 -9.594 5.020 1.00 42.33 H new ATOM 0 HB3 ARG A 12 4.748 -10.772 5.593 1.00 42.33 H new ATOM 0 HG2 ARG A 12 6.360 -12.250 6.281 1.00 42.25 H new ATOM 0 HG3 ARG A 12 7.452 -11.849 4.970 1.00 42.25 H new ATOM 0 HD2 ARG A 12 8.039 -9.717 6.076 1.00 21.54 H new ATOM 0 HD3 ARG A 12 6.895 -10.047 7.361 1.00 21.54 H new ATOM 0 HE ARG A 12 9.568 -11.185 7.052 1.00 64.55 H new ATOM 0 HH11 ARG A 12 6.353 -11.640 8.434 1.00 2.34 H new ATOM 0 HH12 ARG A 12 6.928 -12.711 9.716 1.00 2.34 H new ATOM 0 HH21 ARG A 12 10.301 -12.561 8.699 1.00 34.05 H new ATOM 0 HH22 ARG A 12 9.155 -13.230 9.866 1.00 34.05 H new ATOM 188 N SER A 13 4.366 -9.955 1.725 1.00 4.03 N ATOM 189 CA SER A 13 3.312 -9.211 1.045 1.00 41.45 C ATOM 190 C SER A 13 2.392 -10.153 0.276 1.00 34.45 C ATOM 191 O SER A 13 1.923 -9.830 -0.816 1.00 5.31 O ATOM 192 CB SER A 13 3.920 -8.182 0.090 1.00 72.32 C ATOM 193 OG SER A 13 3.264 -6.931 0.203 1.00 72.21 O ATOM 0 H SER A 13 5.188 -10.143 1.151 1.00 4.03 H new ATOM 0 HA SER A 13 2.722 -8.692 1.800 1.00 41.45 H new ATOM 0 HB2 SER A 13 4.981 -8.061 0.309 1.00 72.32 H new ATOM 0 HB3 SER A 13 3.845 -8.544 -0.935 1.00 72.32 H new ATOM 0 HG SER A 13 3.672 -6.290 -0.416 1.00 72.21 H new ATOM 198 N PHE A 14 2.136 -11.322 0.855 1.00 73.44 N ATOM 199 CA PHE A 14 1.272 -12.314 0.224 1.00 30.01 C ATOM 200 C PHE A 14 1.149 -13.561 1.096 1.00 4.32 C ATOM 201 O PHE A 14 2.073 -13.914 1.827 1.00 24.25 O ATOM 202 CB PHE A 14 1.817 -12.695 -1.155 1.00 1.44 C ATOM 203 CG PHE A 14 1.067 -13.821 -1.805 1.00 64.12 C ATOM 204 CD1 PHE A 14 1.205 -15.120 -1.344 1.00 33.41 C ATOM 205 CD2 PHE A 14 0.226 -13.581 -2.880 1.00 15.33 C ATOM 206 CE1 PHE A 14 0.516 -16.160 -1.941 1.00 22.14 C ATOM 207 CE2 PHE A 14 -0.467 -14.616 -3.479 1.00 63.41 C ATOM 208 CZ PHE A 14 -0.319 -15.908 -3.010 1.00 55.44 C ATOM 0 H PHE A 14 2.514 -11.605 1.759 1.00 73.44 H new ATOM 0 HA PHE A 14 0.282 -11.874 0.107 1.00 30.01 H new ATOM 0 HB2 PHE A 14 1.780 -11.821 -1.806 1.00 1.44 H new ATOM 0 HB3 PHE A 14 2.866 -12.976 -1.058 1.00 1.44 H new ATOM 0 HD1 PHE A 14 1.858 -15.323 -0.508 1.00 33.41 H new ATOM 0 HD2 PHE A 14 0.111 -12.574 -3.254 1.00 15.33 H new ATOM 0 HE1 PHE A 14 0.631 -17.168 -1.571 1.00 22.14 H new ATOM 0 HE2 PHE A 14 -1.124 -14.416 -4.313 1.00 63.41 H new ATOM 0 HZ PHE A 14 -0.856 -16.719 -3.480 1.00 55.44 H new ATOM 217 N GLY A 15 -0.001 -14.224 1.012 1.00 4.51 N ATOM 218 CA GLY A 15 -0.225 -15.422 1.799 1.00 1.11 C ATOM 219 C GLY A 15 -1.484 -16.159 1.387 1.00 60.04 C ATOM 220 O GLY A 15 -1.550 -17.385 1.468 1.00 71.43 O ATOM 0 H GLY A 15 -0.781 -13.952 0.413 1.00 4.51 H new ATOM 0 HA2 GLY A 15 0.632 -16.087 1.695 1.00 1.11 H new ATOM 0 HA3 GLY A 15 -0.294 -15.153 2.853 1.00 1.11 H new ATOM 224 N CYS A 16 -2.488 -15.410 0.943 1.00 42.32 N ATOM 225 CA CYS A 16 -3.753 -15.998 0.518 1.00 4.21 C ATOM 226 C CYS A 16 -4.026 -15.696 -0.953 1.00 60.41 C ATOM 227 O CYS A 16 -3.883 -14.559 -1.400 1.00 41.25 O ATOM 228 CB CYS A 16 -4.901 -15.468 1.380 1.00 23.45 C ATOM 229 SG CYS A 16 -5.137 -13.666 1.278 1.00 3.34 S ATOM 0 H CYS A 16 -2.450 -14.393 0.868 1.00 42.32 H new ATOM 0 HA CYS A 16 -3.683 -17.079 0.642 1.00 4.21 H new ATOM 0 HB2 CYS A 16 -5.825 -15.962 1.079 1.00 23.45 H new ATOM 0 HB3 CYS A 16 -4.717 -15.741 2.419 1.00 23.45 H new ATOM 233 N ARG A 17 -4.419 -16.723 -1.699 1.00 31.34 N ATOM 234 CA ARG A 17 -4.712 -16.569 -3.118 1.00 24.32 C ATOM 235 C ARG A 17 -5.789 -15.512 -3.340 1.00 32.41 C ATOM 236 O ARG A 17 -5.762 -14.782 -4.330 1.00 72.05 O ATOM 237 CB ARG A 17 -5.160 -17.904 -3.716 1.00 33.13 C ATOM 238 CG ARG A 17 -4.604 -18.167 -5.105 1.00 62.00 C ATOM 239 CD ARG A 17 -4.985 -17.062 -6.078 1.00 13.50 C ATOM 240 NE ARG A 17 -5.198 -17.571 -7.429 1.00 71.14 N ATOM 241 CZ ARG A 17 -5.270 -16.795 -8.505 1.00 51.11 C ATOM 242 NH1 ARG A 17 -5.145 -15.481 -8.387 1.00 12.55 N ATOM 243 NH2 ARG A 17 -5.466 -17.333 -9.702 1.00 21.44 N ATOM 0 H ARG A 17 -4.542 -17.671 -1.344 1.00 31.34 H new ATOM 0 HA ARG A 17 -3.800 -16.243 -3.618 1.00 24.32 H new ATOM 0 HB2 ARG A 17 -4.852 -18.711 -3.052 1.00 33.13 H new ATOM 0 HB3 ARG A 17 -6.249 -17.925 -3.760 1.00 33.13 H new ATOM 0 HG2 ARG A 17 -3.518 -18.249 -5.054 1.00 62.00 H new ATOM 0 HG3 ARG A 17 -4.979 -19.122 -5.473 1.00 62.00 H new ATOM 0 HD2 ARG A 17 -5.893 -16.569 -5.729 1.00 13.50 H new ATOM 0 HD3 ARG A 17 -4.199 -16.307 -6.095 1.00 13.50 H new ATOM 0 HE ARG A 17 -5.297 -18.578 -7.554 1.00 71.14 H new ATOM 0 HH11 ARG A 17 -4.993 -15.064 -7.469 1.00 12.55 H new ATOM 0 HH12 ARG A 17 -5.201 -14.887 -9.214 1.00 12.55 H new ATOM 0 HH21 ARG A 17 -5.562 -18.344 -9.797 1.00 21.44 H new ATOM 0 HH22 ARG A 17 -5.521 -16.736 -10.527 1.00 21.44 H new ATOM 254 N PHE A 18 -6.736 -15.436 -2.411 1.00 73.12 N ATOM 255 CA PHE A 18 -7.824 -14.470 -2.506 1.00 32.42 C ATOM 256 C PHE A 18 -8.454 -14.224 -1.137 1.00 21.34 C ATOM 257 O PHE A 18 -8.611 -15.147 -0.340 1.00 34.23 O ATOM 258 CB PHE A 18 -8.889 -14.963 -3.488 1.00 1.00 C ATOM 259 CG PHE A 18 -8.621 -14.566 -4.911 1.00 70.14 C ATOM 260 CD1 PHE A 18 -8.376 -13.243 -5.241 1.00 14.32 C ATOM 261 CD2 PHE A 18 -8.613 -15.516 -5.920 1.00 13.23 C ATOM 262 CE1 PHE A 18 -8.130 -12.875 -6.550 1.00 41.54 C ATOM 263 CE2 PHE A 18 -8.367 -15.154 -7.230 1.00 71.13 C ATOM 264 CZ PHE A 18 -8.125 -13.832 -7.546 1.00 5.23 C ATOM 0 H PHE A 18 -6.772 -16.032 -1.584 1.00 73.12 H new ATOM 0 HA PHE A 18 -7.410 -13.530 -2.871 1.00 32.42 H new ATOM 0 HB2 PHE A 18 -8.952 -16.050 -3.428 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -9.860 -14.570 -3.186 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -8.377 -12.491 -4.466 1.00 14.32 H new ATOM 0 HD2 PHE A 18 -8.801 -16.552 -5.679 1.00 13.23 H new ATOM 0 HE1 PHE A 18 -7.942 -11.840 -6.794 1.00 41.54 H new ATOM 0 HE2 PHE A 18 -8.364 -15.905 -8.007 1.00 71.13 H new ATOM 0 HZ PHE A 18 -7.932 -13.547 -8.570 1.00 5.23 H new ATOM 273 N GLY A 19 -8.810 -12.971 -0.873 1.00 51.22 N ATOM 274 CA GLY A 19 -9.417 -12.625 0.399 1.00 2.33 C ATOM 275 C GLY A 19 -9.044 -11.228 0.858 1.00 34.21 C ATOM 276 O GLY A 19 -9.447 -10.237 0.249 1.00 0.32 O ATOM 0 H GLY A 19 -8.689 -12.189 -1.517 1.00 51.22 H new ATOM 0 HA2 GLY A 19 -10.501 -12.699 0.313 1.00 2.33 H new ATOM 0 HA3 GLY A 19 -9.107 -13.347 1.154 1.00 2.33 H new ATOM 280 N THR A 20 -8.273 -11.148 1.938 1.00 61.43 N ATOM 281 CA THR A 20 -7.848 -9.864 2.480 1.00 25.14 C ATOM 282 C THR A 20 -6.337 -9.693 2.369 1.00 43.33 C ATOM 283 O THR A 20 -5.738 -8.892 3.088 1.00 43.23 O ATOM 284 CB THR A 20 -8.263 -9.713 3.956 1.00 4.03 C ATOM 285 OG1 THR A 20 -8.029 -10.939 4.659 1.00 54.43 O ATOM 286 CG2 THR A 20 -9.730 -9.330 4.069 1.00 52.21 C ATOM 0 H THR A 20 -7.930 -11.958 2.455 1.00 61.43 H new ATOM 0 HA THR A 20 -8.342 -9.092 1.890 1.00 25.14 H new ATOM 0 HB THR A 20 -7.662 -8.920 4.400 1.00 4.03 H new ATOM 0 HG1 THR A 20 -8.294 -10.834 5.597 1.00 54.43 H new ATOM 0 HG21 THR A 20 -10.000 -9.229 5.120 1.00 52.21 H new ATOM 0 HG22 THR A 20 -9.899 -8.382 3.558 1.00 52.21 H new ATOM 0 HG23 THR A 20 -10.345 -10.104 3.609 1.00 52.21 H new ATOM 294 N CYS A 21 -5.726 -10.448 1.463 1.00 63.01 N ATOM 295 CA CYS A 21 -4.284 -10.380 1.256 1.00 43.41 C ATOM 296 C CYS A 21 -3.902 -10.954 -0.105 1.00 13.52 C ATOM 297 O CYS A 21 -3.039 -11.826 -0.204 1.00 42.33 O ATOM 298 CB CYS A 21 -3.553 -11.138 2.365 1.00 70.22 C ATOM 299 SG CYS A 21 -4.290 -12.753 2.773 1.00 33.03 S ATOM 0 H CYS A 21 -6.207 -11.115 0.860 1.00 63.01 H new ATOM 0 HA CYS A 21 -3.987 -9.332 1.284 1.00 43.41 H new ATOM 0 HB2 CYS A 21 -2.516 -11.289 2.064 1.00 70.22 H new ATOM 0 HB3 CYS A 21 -3.538 -10.521 3.263 1.00 70.22 H new ATOM 303 N THR A 22 -4.551 -10.457 -1.153 1.00 43.34 N ATOM 304 CA THR A 22 -4.281 -10.919 -2.509 1.00 4.14 C ATOM 305 C THR A 22 -3.829 -9.770 -3.403 1.00 25.23 C ATOM 306 O THR A 22 -3.740 -8.624 -2.960 1.00 52.33 O ATOM 307 CB THR A 22 -5.523 -11.582 -3.134 1.00 63.11 C ATOM 308 OG1 THR A 22 -5.162 -12.251 -4.349 1.00 31.04 O ATOM 309 CG2 THR A 22 -6.602 -10.550 -3.420 1.00 44.53 C ATOM 0 H THR A 22 -5.268 -9.734 -1.089 1.00 43.34 H new ATOM 0 HA THR A 22 -3.481 -11.656 -2.438 1.00 4.14 H new ATOM 0 HB THR A 22 -5.917 -12.308 -2.422 1.00 63.11 H new ATOM 0 HG1 THR A 22 -5.612 -13.121 -4.390 1.00 31.04 H new ATOM 0 HG21 THR A 22 -7.469 -11.042 -3.861 1.00 44.53 H new ATOM 0 HG22 THR A 22 -6.895 -10.063 -2.490 1.00 44.53 H new ATOM 0 HG23 THR A 22 -6.217 -9.803 -4.114 1.00 44.53 H new ATOM 317 N VAL A 23 -3.543 -10.083 -4.662 1.00 52.44 N ATOM 318 CA VAL A 23 -3.101 -9.074 -5.620 1.00 34.14 C ATOM 319 C VAL A 23 -4.043 -7.876 -5.629 1.00 14.42 C ATOM 320 O VAL A 23 -3.622 -6.746 -5.868 1.00 5.34 O ATOM 321 CB VAL A 23 -3.011 -9.654 -7.043 1.00 70.03 C ATOM 322 CG1 VAL A 23 -2.130 -10.894 -7.060 1.00 1.40 C ATOM 323 CG2 VAL A 23 -4.399 -9.970 -7.579 1.00 35.12 C ATOM 0 H VAL A 23 -3.609 -11.027 -5.044 1.00 52.44 H new ATOM 0 HA VAL A 23 -2.109 -8.750 -5.305 1.00 34.14 H new ATOM 0 HB VAL A 23 -2.557 -8.906 -7.693 1.00 70.03 H new ATOM 0 HG11 VAL A 23 -2.078 -11.290 -8.074 1.00 1.40 H new ATOM 0 HG12 VAL A 23 -1.128 -10.633 -6.721 1.00 1.40 H new ATOM 0 HG13 VAL A 23 -2.552 -11.649 -6.397 1.00 1.40 H new ATOM 0 HG21 VAL A 23 -4.316 -10.379 -8.586 1.00 35.12 H new ATOM 0 HG22 VAL A 23 -4.882 -10.700 -6.930 1.00 35.12 H new ATOM 0 HG23 VAL A 23 -4.995 -9.058 -7.606 1.00 35.12 H new ATOM 333 N GLN A 24 -5.321 -8.132 -5.367 1.00 73.22 N ATOM 334 CA GLN A 24 -6.324 -7.074 -5.347 1.00 21.23 C ATOM 335 C GLN A 24 -6.113 -6.148 -4.153 1.00 3.40 C ATOM 336 O GLN A 24 -6.142 -4.925 -4.290 1.00 14.50 O ATOM 337 CB GLN A 24 -7.729 -7.674 -5.299 1.00 35.42 C ATOM 338 CG GLN A 24 -8.447 -7.652 -6.639 1.00 32.31 C ATOM 339 CD GLN A 24 -9.603 -8.631 -6.698 1.00 72.51 C ATOM 340 OE1 GLN A 24 -10.722 -8.266 -7.058 1.00 10.44 O ATOM 341 NE2 GLN A 24 -9.338 -9.884 -6.345 1.00 40.23 N ATOM 0 H GLN A 24 -5.686 -9.063 -5.166 1.00 73.22 H new ATOM 0 HA GLN A 24 -6.218 -6.490 -6.261 1.00 21.23 H new ATOM 0 HB2 GLN A 24 -7.663 -8.704 -4.949 1.00 35.42 H new ATOM 0 HB3 GLN A 24 -8.324 -7.126 -4.568 1.00 35.42 H new ATOM 0 HG2 GLN A 24 -8.818 -6.645 -6.831 1.00 32.31 H new ATOM 0 HG3 GLN A 24 -7.736 -7.887 -7.432 1.00 32.31 H new ATOM 0 HE21 GLN A 24 -8.396 -10.143 -6.053 1.00 40.23 H new ATOM 0 HE22 GLN A 24 -10.077 -10.587 -6.366 1.00 40.23 H new ATOM 348 N LYS A 25 -5.900 -6.739 -2.983 1.00 32.33 N ATOM 349 CA LYS A 25 -5.682 -5.968 -1.764 1.00 73.12 C ATOM 350 C LYS A 25 -4.289 -5.349 -1.753 1.00 3.31 C ATOM 351 O LYS A 25 -4.048 -4.348 -1.076 1.00 42.43 O ATOM 352 CB LYS A 25 -5.866 -6.859 -0.533 1.00 21.43 C ATOM 353 CG LYS A 25 -7.307 -6.963 -0.067 1.00 32.32 C ATOM 354 CD LYS A 25 -8.222 -7.432 -1.185 1.00 54.44 C ATOM 355 CE LYS A 25 -9.670 -7.506 -0.727 1.00 73.12 C ATOM 356 NZ LYS A 25 -10.311 -6.162 -0.690 1.00 64.14 N1+ ATOM 0 H LYS A 25 -5.874 -7.750 -2.852 1.00 32.33 H new ATOM 0 HA LYS A 25 -6.417 -5.164 -1.736 1.00 73.12 H new ATOM 0 HB2 LYS A 25 -5.493 -7.858 -0.759 1.00 21.43 H new ATOM 0 HB3 LYS A 25 -5.257 -6.468 0.282 1.00 21.43 H new ATOM 0 HG2 LYS A 25 -7.370 -7.657 0.771 1.00 32.32 H new ATOM 0 HG3 LYS A 25 -7.644 -5.992 0.297 1.00 32.32 H new ATOM 0 HD2 LYS A 25 -8.142 -6.751 -2.032 1.00 54.44 H new ATOM 0 HD3 LYS A 25 -7.899 -8.413 -1.533 1.00 54.44 H new ATOM 0 HE2 LYS A 25 -10.230 -8.157 -1.398 1.00 73.12 H new ATOM 0 HE3 LYS A 25 -9.714 -7.957 0.264 1.00 73.12 H new ATOM 0 HZ1 LYS A 25 -11.297 -6.256 -0.373 1.00 64.14 H new ATOM 0 HZ2 LYS A 25 -9.792 -5.548 -0.030 1.00 64.14 H new ATOM 0 HZ3 LYS A 25 -10.292 -5.742 -1.641 1.00 64.14 H new ATOM 366 N LEU A 26 -3.375 -5.947 -2.508 1.00 22.33 N ATOM 367 CA LEU A 26 -2.004 -5.453 -2.587 1.00 12.12 C ATOM 368 C LEU A 26 -1.891 -4.321 -3.603 1.00 14.22 C ATOM 369 O LEU A 26 -1.227 -3.315 -3.355 1.00 1.43 O ATOM 370 CB LEU A 26 -1.052 -6.589 -2.965 1.00 21.34 C ATOM 371 CG LEU A 26 0.320 -6.167 -3.492 1.00 71.11 C ATOM 372 CD1 LEU A 26 1.112 -5.453 -2.409 1.00 44.22 C ATOM 373 CD2 LEU A 26 1.087 -7.376 -4.008 1.00 72.21 C ATOM 0 H LEU A 26 -3.558 -6.775 -3.075 1.00 22.33 H new ATOM 0 HA LEU A 26 -1.727 -5.066 -1.606 1.00 12.12 H new ATOM 0 HB2 LEU A 26 -0.904 -7.219 -2.088 1.00 21.34 H new ATOM 0 HB3 LEU A 26 -1.536 -7.205 -3.723 1.00 21.34 H new ATOM 0 HG LEU A 26 0.173 -5.474 -4.320 1.00 71.11 H new ATOM 0 HD11 LEU A 26 2.085 -5.160 -2.803 1.00 44.22 H new ATOM 0 HD12 LEU A 26 0.569 -4.564 -2.087 1.00 44.22 H new ATOM 0 HD13 LEU A 26 1.251 -6.121 -1.559 1.00 44.22 H new ATOM 0 HD21 LEU A 26 2.061 -7.058 -4.379 1.00 72.21 H new ATOM 0 HD22 LEU A 26 1.224 -8.093 -3.198 1.00 72.21 H new ATOM 0 HD23 LEU A 26 0.526 -7.845 -4.817 1.00 72.21 H new ATOM 384 N ALA A 27 -2.547 -4.490 -4.745 1.00 71.55 N ATOM 385 CA ALA A 27 -2.524 -3.482 -5.797 1.00 40.34 C ATOM 386 C ALA A 27 -3.073 -2.151 -5.294 1.00 31.43 C ATOM 387 O ALA A 27 -2.827 -1.101 -5.889 1.00 75.33 O ATOM 388 CB ALA A 27 -3.318 -3.960 -7.005 1.00 2.23 C ATOM 0 H ALA A 27 -3.102 -5.317 -4.966 1.00 71.55 H new ATOM 0 HA ALA A 27 -1.487 -3.328 -6.096 1.00 40.34 H new ATOM 0 HB1 ALA A 27 -3.292 -3.197 -7.783 1.00 2.23 H new ATOM 0 HB2 ALA A 27 -2.880 -4.882 -7.387 1.00 2.23 H new ATOM 0 HB3 ALA A 27 -4.352 -4.144 -6.712 1.00 2.23 H new ATOM 394 N HIS A 28 -3.818 -2.202 -4.194 1.00 1.34 N ATOM 395 CA HIS A 28 -4.403 -1.000 -3.610 1.00 64.12 C ATOM 396 C HIS A 28 -3.337 0.070 -3.390 1.00 11.10 C ATOM 397 O HIS A 28 -3.632 1.265 -3.412 1.00 13.30 O ATOM 398 CB HIS A 28 -5.089 -1.333 -2.285 1.00 53.12 C ATOM 399 CG HIS A 28 -6.542 -0.969 -2.255 1.00 22.41 C ATOM 400 ND1 HIS A 28 -7.022 0.161 -1.628 1.00 3.22 N ATOM 401 CD2 HIS A 28 -7.621 -1.593 -2.781 1.00 42.51 C ATOM 402 CE1 HIS A 28 -8.334 0.216 -1.768 1.00 12.32 C ATOM 403 NE2 HIS A 28 -8.723 -0.837 -2.465 1.00 14.20 N ATOM 0 H HIS A 28 -4.031 -3.062 -3.689 1.00 1.34 H new ATOM 0 HA HIS A 28 -5.146 -0.611 -4.307 1.00 64.12 H new ATOM 0 HB2 HIS A 28 -4.986 -2.401 -2.090 1.00 53.12 H new ATOM 0 HB3 HIS A 28 -4.575 -0.811 -1.478 1.00 53.12 H new ATOM 0 HD2 HIS A 28 -7.617 -2.514 -3.345 1.00 42.51 H new ATOM 0 HE1 HIS A 28 -8.979 0.990 -1.379 1.00 12.32 H new ATOM 0 HE2 HIS A 28 -9.685 -1.053 -2.726 1.00 14.20 H new ATOM 410 N GLN A 29 -2.100 -0.368 -3.178 1.00 55.23 N ATOM 411 CA GLN A 29 -0.993 0.553 -2.952 1.00 41.55 C ATOM 412 C GLN A 29 -0.176 0.745 -4.226 1.00 62.24 C ATOM 413 O GLN A 29 0.536 1.738 -4.375 1.00 63.31 O ATOM 414 CB GLN A 29 -0.094 0.037 -1.828 1.00 61.05 C ATOM 415 CG GLN A 29 0.482 -1.343 -2.096 1.00 73.51 C ATOM 416 CD GLN A 29 1.839 -1.546 -1.450 1.00 72.12 C ATOM 417 OE1 GLN A 29 2.853 -1.048 -1.940 1.00 73.42 O ATOM 418 NE2 GLN A 29 1.865 -2.278 -0.342 1.00 72.02 N ATOM 0 H GLN A 29 -1.840 -1.354 -3.158 1.00 55.23 H new ATOM 0 HA GLN A 29 -1.409 1.517 -2.660 1.00 41.55 H new ATOM 0 HB2 GLN A 29 0.725 0.740 -1.677 1.00 61.05 H new ATOM 0 HB3 GLN A 29 -0.666 0.009 -0.900 1.00 61.05 H new ATOM 0 HG2 GLN A 29 -0.209 -2.099 -1.725 1.00 73.51 H new ATOM 0 HG3 GLN A 29 0.570 -1.493 -3.172 1.00 73.51 H new ATOM 0 HE21 GLN A 29 1.001 -2.672 0.029 1.00 72.02 H new ATOM 0 HE22 GLN A 29 2.749 -2.446 0.137 1.00 72.02 H new ATOM 425 N ILE A 30 -0.285 -0.213 -5.141 1.00 44.42 N ATOM 426 CA ILE A 30 0.444 -0.149 -6.403 1.00 10.01 C ATOM 427 C ILE A 30 0.185 1.172 -7.122 1.00 33.35 C ATOM 428 O ILE A 30 1.069 1.714 -7.785 1.00 33.14 O ATOM 429 CB ILE A 30 0.058 -1.313 -7.336 1.00 2.55 C ATOM 430 CG1 ILE A 30 0.942 -2.530 -7.060 1.00 25.32 C ATOM 431 CG2 ILE A 30 0.174 -0.884 -8.790 1.00 73.34 C ATOM 432 CD1 ILE A 30 1.132 -2.818 -5.588 1.00 21.54 C ATOM 0 H ILE A 30 -0.870 -1.042 -5.033 1.00 44.42 H new ATOM 0 HA ILE A 30 1.504 -0.225 -6.159 1.00 10.01 H new ATOM 0 HB ILE A 30 -0.978 -1.590 -7.141 1.00 2.55 H new ATOM 0 HG12 ILE A 30 0.502 -3.405 -7.539 1.00 25.32 H new ATOM 0 HG13 ILE A 30 1.918 -2.372 -7.520 1.00 25.32 H new ATOM 0 HG21 ILE A 30 -0.102 -1.716 -9.438 1.00 73.34 H new ATOM 0 HG22 ILE A 30 -0.494 -0.043 -8.976 1.00 73.34 H new ATOM 0 HG23 ILE A 30 1.201 -0.585 -9.000 1.00 73.34 H new ATOM 0 HD11 ILE A 30 1.769 -3.694 -5.468 1.00 21.54 H new ATOM 0 HD12 ILE A 30 1.601 -1.960 -5.107 1.00 21.54 H new ATOM 0 HD13 ILE A 30 0.163 -3.008 -5.126 1.00 21.54 H new ATOM 443 N TYR A 31 -1.033 1.684 -6.983 1.00 74.21 N ATOM 444 CA TYR A 31 -1.410 2.941 -7.619 1.00 63.51 C ATOM 445 C TYR A 31 -1.484 4.069 -6.595 1.00 2.23 C ATOM 446 O TYR A 31 -2.069 5.120 -6.855 1.00 72.22 O ATOM 447 CB TYR A 31 -2.756 2.793 -8.330 1.00 50.31 C ATOM 448 CG TYR A 31 -3.863 2.290 -7.433 1.00 33.34 C ATOM 449 CD1 TYR A 31 -4.534 3.152 -6.573 1.00 21.22 C ATOM 450 CD2 TYR A 31 -4.240 0.953 -7.445 1.00 31.13 C ATOM 451 CE1 TYR A 31 -5.546 2.696 -5.750 1.00 64.01 C ATOM 452 CE2 TYR A 31 -5.252 0.488 -6.626 1.00 3.23 C ATOM 453 CZ TYR A 31 -5.901 1.363 -5.780 1.00 62.20 C ATOM 454 OH TYR A 31 -6.910 0.906 -4.964 1.00 23.01 O ATOM 0 H TYR A 31 -1.776 1.248 -6.436 1.00 74.21 H new ATOM 0 HA TYR A 31 -0.644 3.191 -8.353 1.00 63.51 H new ATOM 0 HB2 TYR A 31 -3.046 3.758 -8.745 1.00 50.31 H new ATOM 0 HB3 TYR A 31 -2.640 2.107 -9.169 1.00 50.31 H new ATOM 0 HD1 TYR A 31 -4.259 4.196 -6.548 1.00 21.22 H new ATOM 0 HD2 TYR A 31 -3.734 0.265 -8.106 1.00 31.13 H new ATOM 0 HE1 TYR A 31 -6.056 3.379 -5.087 1.00 64.01 H new ATOM 0 HE2 TYR A 31 -5.533 -0.555 -6.648 1.00 3.23 H new ATOM 0 HH TYR A 31 -7.200 0.020 -5.267 1.00 23.01 H new ATOM 463 N GLN A 32 -0.886 3.842 -5.430 1.00 1.20 N ATOM 464 CA GLN A 32 -0.885 4.839 -4.366 1.00 44.01 C ATOM 465 C GLN A 32 0.417 5.635 -4.368 1.00 31.01 C ATOM 466 O GLN A 32 0.438 6.809 -3.997 1.00 64.51 O ATOM 467 CB GLN A 32 -1.082 4.165 -3.007 1.00 31.10 C ATOM 468 CG GLN A 32 -2.533 3.844 -2.692 1.00 33.45 C ATOM 469 CD GLN A 32 -3.263 5.006 -2.048 1.00 63.21 C ATOM 470 OE1 GLN A 32 -3.705 5.931 -2.730 1.00 55.31 O ATOM 471 NE2 GLN A 32 -3.391 4.966 -0.727 1.00 30.35 N ATOM 0 H GLN A 32 -0.396 2.977 -5.199 1.00 1.20 H new ATOM 0 HA GLN A 32 -1.711 5.527 -4.546 1.00 44.01 H new ATOM 0 HB2 GLN A 32 -0.501 3.243 -2.980 1.00 31.10 H new ATOM 0 HB3 GLN A 32 -0.685 4.815 -2.227 1.00 31.10 H new ATOM 0 HG2 GLN A 32 -3.046 3.562 -3.611 1.00 33.45 H new ATOM 0 HG3 GLN A 32 -2.574 2.981 -2.027 1.00 33.45 H new ATOM 0 HE21 GLN A 32 -3.009 4.180 -0.201 1.00 30.35 H new ATOM 0 HE22 GLN A 32 -3.871 5.721 -0.238 1.00 30.35 H new ATOM 478 N PHE A 33 1.499 4.989 -4.788 1.00 12.34 N ATOM 479 CA PHE A 33 2.804 5.637 -4.837 1.00 24.55 C ATOM 480 C PHE A 33 3.045 6.274 -6.202 1.00 54.22 C ATOM 481 O PHE A 33 3.974 7.064 -6.378 1.00 34.25 O ATOM 482 CB PHE A 33 3.911 4.624 -4.533 1.00 63.31 C ATOM 483 CG PHE A 33 4.152 3.647 -5.648 1.00 24.32 C ATOM 484 CD1 PHE A 33 5.004 3.965 -6.693 1.00 71.33 C ATOM 485 CD2 PHE A 33 3.528 2.410 -5.649 1.00 64.21 C ATOM 486 CE1 PHE A 33 5.227 3.067 -7.720 1.00 42.35 C ATOM 487 CE2 PHE A 33 3.748 1.509 -6.674 1.00 34.41 C ATOM 488 CZ PHE A 33 4.599 1.838 -7.711 1.00 35.23 C ATOM 0 H PHE A 33 1.498 4.018 -5.099 1.00 12.34 H new ATOM 0 HA PHE A 33 2.820 6.422 -4.081 1.00 24.55 H new ATOM 0 HB2 PHE A 33 4.836 5.161 -4.325 1.00 63.31 H new ATOM 0 HB3 PHE A 33 3.651 4.074 -3.629 1.00 63.31 H new ATOM 0 HD1 PHE A 33 5.499 4.925 -6.705 1.00 71.33 H new ATOM 0 HD2 PHE A 33 2.862 2.147 -4.840 1.00 64.21 H new ATOM 0 HE1 PHE A 33 5.893 3.327 -8.530 1.00 42.35 H new ATOM 0 HE2 PHE A 33 3.255 0.548 -6.664 1.00 34.41 H new ATOM 0 HZ PHE A 33 4.773 1.135 -8.513 1.00 35.23 H new ATOM 497 N THR A 34 2.200 5.927 -7.168 1.00 20.41 N ATOM 498 CA THR A 34 2.319 6.462 -8.518 1.00 23.11 C ATOM 499 C THR A 34 1.032 7.152 -8.951 1.00 53.20 C ATOM 500 O THR A 34 1.063 8.230 -9.547 1.00 74.40 O ATOM 501 CB THR A 34 2.662 5.356 -9.533 1.00 24.01 C ATOM 502 OG1 THR A 34 2.483 5.842 -10.868 1.00 2.43 O ATOM 503 CG2 THR A 34 1.789 4.130 -9.313 1.00 63.13 C ATOM 0 H THR A 34 1.425 5.277 -7.040 1.00 20.41 H new ATOM 0 HA THR A 34 3.130 7.190 -8.499 1.00 23.11 H new ATOM 0 HB THR A 34 3.704 5.071 -9.388 1.00 24.01 H new ATOM 0 HG1 THR A 34 3.343 6.152 -11.221 1.00 2.43 H new ATOM 0 HG21 THR A 34 2.050 3.362 -10.042 1.00 63.13 H new ATOM 0 HG22 THR A 34 1.950 3.744 -8.306 1.00 63.13 H new ATOM 0 HG23 THR A 34 0.741 4.403 -9.433 1.00 63.13 H new ATOM 511 N ASP A 35 -0.100 6.526 -8.649 1.00 74.12 N ATOM 512 CA ASP A 35 -1.401 7.081 -9.007 1.00 4.30 C ATOM 513 C ASP A 35 -1.450 7.438 -10.489 1.00 74.41 C ATOM 514 O ASP A 35 -1.829 8.549 -10.859 1.00 42.33 O ATOM 515 CB ASP A 35 -1.700 8.321 -8.162 1.00 21.14 C ATOM 516 CG ASP A 35 -3.103 8.849 -8.385 1.00 22.03 C ATOM 517 OD1 ASP A 35 -4.057 8.045 -8.320 1.00 2.45 O ATOM 518 OD2 ASP A 35 -3.247 10.066 -8.623 1.00 53.31 O ATOM 0 H ASP A 35 -0.143 5.634 -8.157 1.00 74.12 H new ATOM 0 HA ASP A 35 -2.159 6.323 -8.808 1.00 4.30 H new ATOM 0 HB2 ASP A 35 -1.570 8.078 -7.107 1.00 21.14 H new ATOM 0 HB3 ASP A 35 -0.979 9.102 -8.401 1.00 21.14 H new ATOM 522 N LYS A 36 -1.065 6.487 -11.334 1.00 4.52 N ATOM 523 CA LYS A 36 -1.065 6.699 -12.777 1.00 4.45 C ATOM 524 C LYS A 36 -2.490 6.735 -13.322 1.00 24.35 C ATOM 525 O LYS A 36 -2.807 7.535 -14.202 1.00 33.11 O ATOM 526 CB LYS A 36 -0.268 5.596 -13.475 1.00 53.13 C ATOM 527 CG LYS A 36 1.175 5.976 -13.763 1.00 33.13 C ATOM 528 CD LYS A 36 2.114 4.802 -13.547 1.00 73.15 C ATOM 529 CE LYS A 36 2.463 4.118 -14.861 1.00 15.34 C ATOM 530 NZ LYS A 36 3.640 4.748 -15.519 1.00 72.12 N1+ ATOM 0 H LYS A 36 -0.749 5.562 -11.044 1.00 4.52 H new ATOM 0 HA LYS A 36 -0.594 7.661 -12.978 1.00 4.45 H new ATOM 0 HB2 LYS A 36 -0.282 4.701 -12.853 1.00 53.13 H new ATOM 0 HB3 LYS A 36 -0.762 5.341 -14.413 1.00 53.13 H new ATOM 0 HG2 LYS A 36 1.261 6.328 -14.791 1.00 33.13 H new ATOM 0 HG3 LYS A 36 1.470 6.803 -13.117 1.00 33.13 H new ATOM 0 HD2 LYS A 36 3.027 5.149 -13.063 1.00 73.15 H new ATOM 0 HD3 LYS A 36 1.649 4.082 -12.873 1.00 73.15 H new ATOM 0 HE2 LYS A 36 2.671 3.064 -14.678 1.00 15.34 H new ATOM 0 HE3 LYS A 36 1.605 4.162 -15.532 1.00 15.34 H new ATOM 0 HZ1 LYS A 36 3.845 4.253 -16.411 1.00 72.12 H new ATOM 0 HZ2 LYS A 36 3.433 5.748 -15.717 1.00 72.12 H new ATOM 0 HZ3 LYS A 36 4.465 4.684 -14.889 1.00 72.12 H new ATOM 540 N ASP A 37 -3.342 5.866 -12.791 1.00 13.41 N ATOM 541 CA ASP A 37 -4.734 5.800 -13.222 1.00 32.11 C ATOM 542 C ASP A 37 -5.673 6.211 -12.092 1.00 4.11 C ATOM 543 O ASP A 37 -5.262 6.320 -10.936 1.00 72.44 O ATOM 544 CB ASP A 37 -5.076 4.387 -13.698 1.00 51.00 C ATOM 545 CG ASP A 37 -4.351 3.318 -12.906 1.00 24.44 C ATOM 546 OD1 ASP A 37 -4.780 3.027 -11.769 1.00 43.11 O ATOM 547 OD2 ASP A 37 -3.352 2.771 -13.421 1.00 12.20 O ATOM 0 H ASP A 37 -3.094 5.197 -12.062 1.00 13.41 H new ATOM 0 HA ASP A 37 -4.866 6.496 -14.050 1.00 32.11 H new ATOM 0 HB2 ASP A 37 -6.151 4.229 -13.616 1.00 51.00 H new ATOM 0 HB3 ASP A 37 -4.820 4.290 -14.753 1.00 51.00 H new ATOM 551 N LYS A 38 -6.936 6.438 -12.433 1.00 55.34 N ATOM 552 CA LYS A 38 -7.935 6.837 -11.449 1.00 15.44 C ATOM 553 C LYS A 38 -9.330 6.389 -11.876 1.00 70.23 C ATOM 554 O LYS A 38 -9.635 6.330 -13.067 1.00 72.34 O ATOM 555 CB LYS A 38 -7.913 8.356 -11.255 1.00 72.41 C ATOM 556 CG LYS A 38 -9.086 8.882 -10.446 1.00 43.24 C ATOM 557 CD LYS A 38 -8.698 10.110 -9.639 1.00 15.33 C ATOM 558 CE LYS A 38 -8.623 11.352 -10.513 1.00 24.54 C ATOM 559 NZ LYS A 38 -7.246 11.582 -11.032 1.00 71.25 N1+ ATOM 0 H LYS A 38 -7.293 6.352 -13.385 1.00 55.34 H new ATOM 0 HA LYS A 38 -7.690 6.352 -10.504 1.00 15.44 H new ATOM 0 HB2 LYS A 38 -6.984 8.637 -10.758 1.00 72.41 H new ATOM 0 HB3 LYS A 38 -7.911 8.839 -12.232 1.00 72.41 H new ATOM 0 HG2 LYS A 38 -9.909 9.130 -11.116 1.00 43.24 H new ATOM 0 HG3 LYS A 38 -9.445 8.102 -9.774 1.00 43.24 H new ATOM 0 HD2 LYS A 38 -9.425 10.268 -8.843 1.00 15.33 H new ATOM 0 HD3 LYS A 38 -7.733 9.942 -9.161 1.00 15.33 H new ATOM 0 HE2 LYS A 38 -9.314 11.250 -11.350 1.00 24.54 H new ATOM 0 HE3 LYS A 38 -8.944 12.221 -9.938 1.00 24.54 H new ATOM 0 HZ1 LYS A 38 -7.196 12.520 -11.479 1.00 71.25 H new ATOM 0 HZ2 LYS A 38 -6.567 11.536 -10.246 1.00 71.25 H new ATOM 0 HZ3 LYS A 38 -7.013 10.851 -11.734 1.00 71.25 H new ATOM 569 N ASP A 39 -10.172 6.076 -10.897 1.00 22.53 N ATOM 570 CA ASP A 39 -11.534 5.636 -11.172 1.00 72.53 C ATOM 571 C ASP A 39 -12.532 6.367 -10.280 1.00 21.21 C ATOM 572 O ASP A 39 -13.475 5.767 -9.764 1.00 65.34 O ATOM 573 CB ASP A 39 -11.656 4.125 -10.964 1.00 74.35 C ATOM 574 CG ASP A 39 -12.965 3.572 -11.493 1.00 53.10 C ATOM 575 OD1 ASP A 39 -13.713 4.334 -12.141 1.00 1.45 O ATOM 576 OD2 ASP A 39 -13.243 2.377 -11.257 1.00 41.14 O ATOM 0 H ASP A 39 -9.935 6.119 -9.906 1.00 22.53 H new ATOM 0 HA ASP A 39 -11.763 5.872 -12.211 1.00 72.53 H new ATOM 0 HB2 ASP A 39 -10.826 3.624 -11.462 1.00 74.35 H new ATOM 0 HB3 ASP A 39 -11.573 3.900 -9.901 1.00 74.35 H new ATOM 580 N ASN A 40 -12.316 7.665 -10.100 1.00 4.31 N ATOM 581 CA ASN A 40 -13.196 8.479 -9.268 1.00 43.10 C ATOM 582 C ASN A 40 -13.164 8.005 -7.818 1.00 64.11 C ATOM 583 O ASN A 40 -14.207 7.763 -7.209 1.00 42.43 O ATOM 584 CB ASN A 40 -14.628 8.427 -9.802 1.00 1.43 C ATOM 585 CG ASN A 40 -14.683 8.457 -11.317 1.00 4.13 C ATOM 586 OD1 ASN A 40 -14.959 7.445 -11.960 1.00 64.21 O ATOM 587 ND2 ASN A 40 -14.417 9.623 -11.895 1.00 50.53 N ATOM 0 H ASN A 40 -11.539 8.177 -10.519 1.00 4.31 H new ATOM 0 HA ASN A 40 -12.840 9.509 -9.303 1.00 43.10 H new ATOM 0 HB2 ASN A 40 -15.114 7.520 -9.442 1.00 1.43 H new ATOM 0 HB3 ASN A 40 -15.192 9.271 -9.404 1.00 1.43 H new ATOM 0 HD21 ASN A 40 -14.437 9.705 -12.912 1.00 50.53 H new ATOM 0 HD22 ASN A 40 -14.193 10.437 -11.322 1.00 50.53 H new ATOM 593 N VAL A 41 -11.960 7.875 -7.270 1.00 74.31 N ATOM 594 CA VAL A 41 -11.792 7.432 -5.891 1.00 22.15 C ATOM 595 C VAL A 41 -10.413 7.804 -5.359 1.00 64.43 C ATOM 596 O VAL A 41 -9.427 7.792 -6.096 1.00 54.21 O ATOM 597 CB VAL A 41 -11.986 5.909 -5.763 1.00 51.02 C ATOM 598 CG1 VAL A 41 -11.045 5.170 -6.703 1.00 55.21 C ATOM 599 CG2 VAL A 41 -11.772 5.464 -4.324 1.00 23.31 C ATOM 0 H VAL A 41 -11.087 8.070 -7.760 1.00 74.31 H new ATOM 0 HA VAL A 41 -12.555 7.939 -5.300 1.00 22.15 H new ATOM 0 HB VAL A 41 -13.010 5.666 -6.046 1.00 51.02 H new ATOM 0 HG11 VAL A 41 -11.196 4.096 -6.599 1.00 55.21 H new ATOM 0 HG12 VAL A 41 -11.250 5.467 -7.731 1.00 55.21 H new ATOM 0 HG13 VAL A 41 -10.013 5.417 -6.453 1.00 55.21 H new ATOM 0 HG21 VAL A 41 -11.913 4.386 -4.252 1.00 23.31 H new ATOM 0 HG22 VAL A 41 -10.760 5.719 -4.011 1.00 23.31 H new ATOM 0 HG23 VAL A 41 -12.490 5.968 -3.677 1.00 23.31 H new ATOM 609 N ALA A 42 -10.349 8.132 -4.072 1.00 53.54 N ATOM 610 CA ALA A 42 -9.090 8.505 -3.441 1.00 1.43 C ATOM 611 C ALA A 42 -9.079 8.115 -1.967 1.00 12.44 C ATOM 612 O ALA A 42 -10.122 7.904 -1.347 1.00 43.24 O ATOM 613 CB ALA A 42 -8.845 10.000 -3.594 1.00 63.24 C ATOM 0 H ALA A 42 -11.155 8.147 -3.447 1.00 53.54 H new ATOM 0 HA ALA A 42 -8.287 7.963 -3.941 1.00 1.43 H new ATOM 0 HB1 ALA A 42 -7.901 10.265 -3.118 1.00 63.24 H new ATOM 0 HB2 ALA A 42 -8.801 10.255 -4.653 1.00 63.24 H new ATOM 0 HB3 ALA A 42 -9.657 10.552 -3.121 1.00 63.24 H new ATOM 619 N PRO A 43 -7.872 8.015 -1.389 1.00 60.35 N ATOM 620 CA PRO A 43 -7.696 7.648 0.019 1.00 11.54 C ATOM 621 C PRO A 43 -8.167 8.746 0.967 1.00 41.41 C ATOM 622 O PRO A 43 -8.606 8.469 2.083 1.00 73.14 O ATOM 623 CB PRO A 43 -6.185 7.443 0.146 1.00 23.25 C ATOM 624 CG PRO A 43 -5.597 8.282 -0.936 1.00 31.43 C ATOM 625 CD PRO A 43 -6.586 8.252 -2.067 1.00 53.02 C ATOM 0 HA PRO A 43 -8.283 6.770 0.288 1.00 11.54 H new ATOM 0 HB2 PRO A 43 -5.825 7.752 1.127 1.00 23.25 H new ATOM 0 HB3 PRO A 43 -5.916 6.394 0.024 1.00 23.25 H new ATOM 0 HG2 PRO A 43 -5.429 9.302 -0.591 1.00 31.43 H new ATOM 0 HG3 PRO A 43 -4.630 7.890 -1.252 1.00 31.43 H new ATOM 0 HD2 PRO A 43 -6.591 9.190 -2.622 1.00 53.02 H new ATOM 0 HD3 PRO A 43 -6.356 7.461 -2.781 1.00 53.02 H new ATOM 630 N ARG A 44 -8.073 9.992 0.515 1.00 61.44 N ATOM 631 CA ARG A 44 -8.488 11.132 1.323 1.00 13.10 C ATOM 632 C ARG A 44 -10.006 11.289 1.302 1.00 33.54 C ATOM 633 O ARG A 44 -10.621 11.609 2.319 1.00 3.23 O ATOM 634 CB ARG A 44 -7.825 12.413 0.815 1.00 12.45 C ATOM 635 CG ARG A 44 -6.547 12.772 1.555 1.00 50.42 C ATOM 636 CD ARG A 44 -6.827 13.145 3.003 1.00 61.22 C ATOM 637 NE ARG A 44 -5.895 12.499 3.923 1.00 3.40 N ATOM 638 CZ ARG A 44 -5.719 12.886 5.182 1.00 24.11 C ATOM 639 NH1 ARG A 44 -6.407 13.910 5.667 1.00 51.32 N ATOM 640 NH2 ARG A 44 -4.852 12.248 5.958 1.00 14.35 N ATOM 0 H ARG A 44 -7.713 10.238 -0.407 1.00 61.44 H new ATOM 0 HA ARG A 44 -8.173 10.951 2.351 1.00 13.10 H new ATOM 0 HB2 ARG A 44 -7.601 12.300 -0.246 1.00 12.45 H new ATOM 0 HB3 ARG A 44 -8.531 13.238 0.906 1.00 12.45 H new ATOM 0 HG2 ARG A 44 -5.857 11.929 1.522 1.00 50.42 H new ATOM 0 HG3 ARG A 44 -6.056 13.605 1.052 1.00 50.42 H new ATOM 0 HD2 ARG A 44 -6.760 14.227 3.119 1.00 61.22 H new ATOM 0 HD3 ARG A 44 -7.847 12.860 3.260 1.00 61.22 H new ATOM 0 HE ARG A 44 -5.350 11.708 3.581 1.00 3.40 H new ATOM 0 HH11 ARG A 44 -7.074 14.403 5.073 1.00 51.32 H new ATOM 0 HH12 ARG A 44 -6.270 14.205 6.634 1.00 51.32 H new ATOM 0 HH21 ARG A 44 -4.320 11.460 5.588 1.00 14.35 H new ATOM 0 HH22 ARG A 44 -4.717 12.546 6.924 1.00 14.35 H new ATOM 651 N SER A 45 -10.603 11.061 0.138 1.00 51.13 N ATOM 652 CA SER A 45 -12.048 11.181 -0.017 1.00 32.11 C ATOM 653 C SER A 45 -12.774 10.147 0.839 1.00 11.43 C ATOM 654 O SER A 45 -13.784 10.448 1.475 1.00 4.53 O ATOM 655 CB SER A 45 -12.442 11.010 -1.486 1.00 21.22 C ATOM 656 OG SER A 45 -13.721 11.563 -1.739 1.00 50.44 O ATOM 0 H SER A 45 -10.109 10.792 -0.713 1.00 51.13 H new ATOM 0 HA SER A 45 -12.342 12.176 0.317 1.00 32.11 H new ATOM 0 HB2 SER A 45 -11.701 11.493 -2.123 1.00 21.22 H new ATOM 0 HB3 SER A 45 -12.443 9.951 -1.745 1.00 21.22 H new ATOM 0 HG SER A 45 -13.948 11.442 -2.685 1.00 50.44 H new ATOM 661 N LYS A 46 -12.252 8.926 0.849 1.00 32.33 N ATOM 662 CA LYS A 46 -12.847 7.845 1.627 1.00 23.32 C ATOM 663 C LYS A 46 -12.678 8.094 3.122 1.00 3.20 C ATOM 664 O LYS A 46 -13.641 8.418 3.819 1.00 3.30 O ATOM 665 CB LYS A 46 -12.211 6.506 1.248 1.00 50.04 C ATOM 666 CG LYS A 46 -12.632 5.999 -0.121 1.00 72.35 C ATOM 667 CD LYS A 46 -13.906 5.175 -0.043 1.00 72.23 C ATOM 668 CE LYS A 46 -13.952 4.115 -1.135 1.00 13.34 C ATOM 669 NZ LYS A 46 -13.404 2.812 -0.666 1.00 63.10 N1+ ATOM 0 H LYS A 46 -11.417 8.659 0.327 1.00 32.33 H new ATOM 0 HA LYS A 46 -13.913 7.812 1.400 1.00 23.32 H new ATOM 0 HB2 LYS A 46 -11.126 6.609 1.270 1.00 50.04 H new ATOM 0 HB3 LYS A 46 -12.476 5.762 1.999 1.00 50.04 H new ATOM 0 HG2 LYS A 46 -12.785 6.844 -0.792 1.00 72.35 H new ATOM 0 HG3 LYS A 46 -11.832 5.394 -0.548 1.00 72.35 H new ATOM 0 HD2 LYS A 46 -13.971 4.696 0.934 1.00 72.23 H new ATOM 0 HD3 LYS A 46 -14.771 5.831 -0.135 1.00 72.23 H new ATOM 0 HE2 LYS A 46 -14.982 3.978 -1.465 1.00 13.34 H new ATOM 0 HE3 LYS A 46 -13.383 4.459 -1.999 1.00 13.34 H new ATOM 0 HZ1 LYS A 46 -13.453 2.117 -1.438 1.00 63.10 H new ATOM 0 HZ2 LYS A 46 -12.414 2.937 -0.374 1.00 63.10 H new ATOM 0 HZ3 LYS A 46 -13.963 2.471 0.142 1.00 63.10 H new ATOM 679 N ILE A 47 -11.451 7.942 3.609 1.00 50.24 N ATOM 680 CA ILE A 47 -11.157 8.153 5.020 1.00 41.51 C ATOM 681 C ILE A 47 -10.375 9.445 5.232 1.00 64.43 C ATOM 682 O ILE A 47 -9.781 9.983 4.297 1.00 44.11 O ATOM 683 CB ILE A 47 -10.355 6.979 5.610 1.00 33.00 C ATOM 684 CG1 ILE A 47 -10.838 5.653 5.015 1.00 5.12 C ATOM 685 CG2 ILE A 47 -10.481 6.961 7.126 1.00 23.42 C ATOM 686 CD1 ILE A 47 -10.075 4.450 5.523 1.00 61.24 C ATOM 0 H ILE A 47 -10.644 7.673 3.046 1.00 50.24 H new ATOM 0 HA ILE A 47 -12.116 8.222 5.534 1.00 41.51 H new ATOM 0 HB ILE A 47 -9.304 7.110 5.353 1.00 33.00 H new ATOM 0 HG12 ILE A 47 -11.896 5.525 5.244 1.00 5.12 H new ATOM 0 HG13 ILE A 47 -10.750 5.697 3.929 1.00 5.12 H new ATOM 0 HG21 ILE A 47 -9.909 6.125 7.529 1.00 23.42 H new ATOM 0 HG22 ILE A 47 -10.095 7.895 7.534 1.00 23.42 H new ATOM 0 HG23 ILE A 47 -11.529 6.849 7.403 1.00 23.42 H new ATOM 0 HD11 ILE A 47 -10.470 3.546 5.060 1.00 61.24 H new ATOM 0 HD12 ILE A 47 -9.020 4.555 5.271 1.00 61.24 H new ATOM 0 HD13 ILE A 47 -10.184 4.380 6.605 1.00 61.24 H new ATOM 697 N SER A 48 -10.377 9.937 6.466 1.00 22.35 N ATOM 698 CA SER A 48 -9.668 11.167 6.801 1.00 73.53 C ATOM 699 C SER A 48 -9.020 11.063 8.178 1.00 52.01 C ATOM 700 O SER A 48 -9.471 11.668 9.151 1.00 32.42 O ATOM 701 CB SER A 48 -10.627 12.358 6.764 1.00 13.24 C ATOM 702 OG SER A 48 -9.926 13.581 6.909 1.00 13.25 O ATOM 0 H SER A 48 -10.862 9.503 7.251 1.00 22.35 H new ATOM 0 HA SER A 48 -8.883 11.318 6.061 1.00 73.53 H new ATOM 0 HB2 SER A 48 -11.175 12.359 5.822 1.00 13.24 H new ATOM 0 HB3 SER A 48 -11.364 12.261 7.561 1.00 13.24 H new ATOM 0 HG SER A 48 -10.561 14.327 6.881 1.00 13.25 H new ATOM 707 N PRO A 49 -7.937 10.278 8.264 1.00 71.31 N ATOM 708 CA PRO A 49 -7.202 10.075 9.516 1.00 40.30 C ATOM 709 C PRO A 49 -6.450 11.328 9.955 1.00 33.24 C ATOM 710 O PRO A 49 -6.127 11.486 11.132 1.00 10.22 O ATOM 711 CB PRO A 49 -6.219 8.954 9.173 1.00 22.25 C ATOM 712 CG PRO A 49 -6.030 9.052 7.699 1.00 4.14 C ATOM 713 CD PRO A 49 -7.344 9.527 7.144 1.00 32.31 C ATOM 0 HA PRO A 49 -7.867 9.837 10.346 1.00 40.30 H new ATOM 0 HB2 PRO A 49 -5.275 9.080 9.702 1.00 22.25 H new ATOM 0 HB3 PRO A 49 -6.616 7.979 9.457 1.00 22.25 H new ATOM 0 HG2 PRO A 49 -5.228 9.748 7.454 1.00 4.14 H new ATOM 0 HG3 PRO A 49 -5.754 8.086 7.276 1.00 4.14 H new ATOM 0 HD2 PRO A 49 -7.205 10.158 6.266 1.00 32.31 H new ATOM 0 HD3 PRO A 49 -7.977 8.693 6.840 1.00 32.31 H new ATOM 718 N GLN A 50 -6.176 12.212 9.003 1.00 51.32 N ATOM 719 CA GLN A 50 -5.462 13.450 9.293 1.00 71.13 C ATOM 720 C GLN A 50 -4.074 13.159 9.855 1.00 14.10 C ATOM 721 O GLN A 50 -3.681 13.709 10.882 1.00 1.32 O ATOM 722 CB GLN A 50 -6.258 14.303 10.284 1.00 63.24 C ATOM 723 CG GLN A 50 -7.668 14.621 9.816 1.00 73.03 C ATOM 724 CD GLN A 50 -8.671 14.631 10.952 1.00 35.41 C ATOM 725 OE1 GLN A 50 -9.063 15.690 11.441 1.00 3.43 O ATOM 726 NE2 GLN A 50 -9.095 13.446 11.378 1.00 10.42 N ATOM 0 H GLN A 50 -6.437 12.095 8.024 1.00 51.32 H new ATOM 0 HA GLN A 50 -5.348 14.001 8.360 1.00 71.13 H new ATOM 0 HB2 GLN A 50 -6.310 13.781 11.240 1.00 63.24 H new ATOM 0 HB3 GLN A 50 -5.723 15.236 10.459 1.00 63.24 H new ATOM 0 HG2 GLN A 50 -7.673 15.593 9.324 1.00 73.03 H new ATOM 0 HG3 GLN A 50 -7.974 13.886 9.072 1.00 73.03 H new ATOM 0 HE21 GLN A 50 -8.744 12.592 10.944 1.00 10.42 H new ATOM 0 HE22 GLN A 50 -9.772 13.390 12.139 1.00 10.42 H new ATOM 733 N GLY A 51 -3.336 12.288 9.174 1.00 42.21 N ATOM 734 CA GLY A 51 -2.001 11.938 9.621 1.00 44.15 C ATOM 735 C GLY A 51 -1.971 11.492 11.069 1.00 53.21 C ATOM 736 O GLY A 51 -1.567 12.250 11.951 1.00 0.10 O ATOM 0 H GLY A 51 -3.639 11.819 8.321 1.00 42.21 H new ATOM 0 HA2 GLY A 51 -1.608 11.140 8.991 1.00 44.15 H new ATOM 0 HA3 GLY A 51 -1.342 12.797 9.495 1.00 44.15 H new ATOM 740 N TYR A 52 -2.403 10.261 11.316 1.00 54.11 N ATOM 741 CA TYR A 52 -2.429 9.717 12.669 1.00 0.11 C ATOM 742 C TYR A 52 -1.505 8.510 12.789 1.00 64.13 C ATOM 743 O TYR A 52 -1.657 7.723 13.723 1.00 63.24 O ATOM 744 CB TYR A 52 -3.855 9.321 13.055 1.00 73.05 C ATOM 745 CG TYR A 52 -4.595 10.392 13.824 1.00 41.20 C ATOM 746 CD1 TYR A 52 -4.465 11.733 13.486 1.00 72.33 C ATOM 747 CD2 TYR A 52 -5.424 10.062 14.889 1.00 62.32 C ATOM 748 CE1 TYR A 52 -5.137 12.715 14.187 1.00 2.21 C ATOM 749 CE2 TYR A 52 -6.102 11.037 15.595 1.00 20.14 C ATOM 750 CZ TYR A 52 -5.955 12.362 15.241 1.00 21.23 C ATOM 751 OH TYR A 52 -6.627 13.337 15.941 1.00 13.04 O ATOM 0 H TYR A 52 -2.740 9.620 10.597 1.00 54.11 H new ATOM 0 HA TYR A 52 -2.076 10.491 13.351 1.00 0.11 H new ATOM 0 HB2 TYR A 52 -4.414 9.083 12.150 1.00 73.05 H new ATOM 0 HB3 TYR A 52 -3.820 8.412 13.656 1.00 73.05 H new ATOM 0 HD1 TYR A 52 -3.827 12.013 12.661 1.00 72.33 H new ATOM 0 HD2 TYR A 52 -5.540 9.026 15.170 1.00 62.32 H new ATOM 0 HE1 TYR A 52 -5.023 13.753 13.912 1.00 2.21 H new ATOM 0 HE2 TYR A 52 -6.744 10.763 16.420 1.00 20.14 H new ATOM 0 HH TYR A 52 -7.160 12.922 16.651 1.00 13.04 H new HETATM 760 N NH2 A 53 -0.576 8.391 11.851 1.00 44.21 N TER 763 NH2 A 53