#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kee s THR 4 N 0.00 5.38 -0.03 1.39 -4.23 -1.26 -4.94 115.64 111.95 3kee s THR 4 Ca 0.00 -0.34 -0.03 0.00 -1.18 0.00 0.00 61.69 60.14 3kee s THR 4 Cb 0.00 -3.60 0.01 0.00 1.34 0.00 0.00 72.50 70.25 3kee s THR 4 CO 0.00 0.18 0.09 0.00 -0.54 0.00 0.00 174.62 174.36 3kee s ALA 5 N -1.46 -0.23 0.02 3.99 0.00 -1.26 -5.14 121.76 117.67 3kee s ALA 5 Ca 0.33 0.25 0.00 0.00 0.00 0.00 0.00 51.96 52.54 3kee s ALA 5 Cb -0.13 -0.15 -0.02 0.00 0.00 0.00 0.00 23.12 22.83 3kee s ALA 5 CO 0.26 -0.05 -0.02 1.52 0.00 0.00 0.00 175.76 177.46 3kee s TYR 6 N 0.01 0.22 0.02 0.00 -0.85 -1.26 -4.88 117.35 110.61 3kee s TYR 6 Ca -0.00 -0.41 -0.02 0.00 -0.52 0.00 0.00 57.07 56.12 3kee s TYR 6 Cb -0.01 -0.16 -0.04 0.00 0.38 0.00 0.00 41.96 42.14 3kee s TYR 6 CO 0.00 -0.14 0.19 -1.54 -1.52 0.00 0.00 175.55 172.54 3kee s SER 7 N -1.13 6.36 -0.09 -0.18 1.04 -1.26 -4.97 113.70 113.46 3kee s SER 7 Ca -0.12 0.31 0.01 0.00 0.48 0.00 0.00 55.95 56.63 3kee s SER 7 Cb -0.08 -1.98 0.02 0.00 0.10 0.00 0.00 66.02 64.08 3kee s SER 7 CO -0.01 0.22 -0.09 -1.10 0.98 0.00 0.00 173.24 173.25 3kee s GLN 8 N -2.18 1.51 0.34 4.02 -0.21 -1.26 -5.12 119.66 116.77 3kee s GLN 8 Ca 0.30 -0.30 -0.25 0.00 0.02 0.00 0.00 55.36 55.13 3kee s GLN 8 Cb -0.13 -1.43 -0.10 0.00 1.00 0.00 0.00 33.01 32.35 3kee s GLN 8 CO 0.23 -0.13 0.98 -1.14 -2.12 0.00 0.00 175.29 173.10 3kee s GLN 9 N 1.22 4.47 0.00 2.91 0.74 -1.26 -4.97 119.66 122.77 3kee s GLN 9 Ca -0.04 1.39 0.00 0.00 0.05 0.00 0.00 55.36 56.76 3kee s GLN 9 Cb -0.14 -2.73 0.00 0.00 1.10 0.00 0.00 33.01 31.24 3kee s GLN 9 CO -0.03 0.16 0.00 0.25 -0.55 0.00 0.00 175.29 175.12 3kee n THR 10 N 0.38 0.00 -4.15 -0.34 -2.24 -1.26 -5.08 114.28 101.59 3kee n THR 10 Ca 0.03 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.71 3kee n THR 10 Cb 0.50 0.08 -0.10 0.00 -2.10 0.00 0.00 70.33 68.71 3kee n THR 10 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kee s ARG 11 N -0.74 0.83 0.00 -0.78 1.70 -1.26 -5.12 118.95 113.58 3kee s ARG 11 Ca 0.00 -1.36 0.00 0.00 -0.47 0.00 0.00 55.73 53.90 3kee s ARG 11 Cb 0.00 0.01 0.00 0.00 -0.57 0.00 0.00 34.95 34.39 3kee s ARG 11 CO 0.00 -0.12 0.00 0.41 -1.08 0.00 0.00 175.30 174.51 3kee n GLY 12 N -0.04 0.64 0.29 3.88 0.00 -1.26 -4.90 105.19 103.81 3kee n GLY 12 Ca -0.10 -1.92 -0.16 0.00 0.00 0.00 0.00 46.02 43.84 3kee n GLY 12 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3kee h LEU 13 N 0.00 -0.58 -0.46 0.99 5.85 -2.02 -2.60 115.31 116.48 3kee h LEU 13 Ca 0.00 -0.02 -0.15 0.00 0.84 0.00 0.00 57.88 58.56 3kee h LEU 13 Cb 0.00 0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.17 3kee h LEU 13 CO 0.00 -0.35 -0.31 0.25 -0.34 0.00 0.00 178.44 177.69 3kee h LEU 14 N -0.77 0.99 -1.56 2.25 5.85 -2.00 -2.03 115.31 118.03 3kee h LEU 14 Ca -0.07 -0.42 0.17 0.00 0.84 0.00 0.00 57.88 58.41 3kee h LEU 14 Cb 0.56 -0.28 -0.06 0.00 0.37 0.00 0.00 40.66 41.26 3kee h LEU 14 CO 0.12 1.21 0.54 1.23 -0.34 0.00 0.00 178.44 181.20 3kee h GLY 15 N 0.84 0.75 0.89 3.75 0.00 -1.94 -2.34 103.07 105.02 3kee h GLY 15 Ca 0.08 -0.18 -0.16 0.00 0.00 0.00 0.00 47.33 47.08 3kee h GLY 15 CO 0.08 0.04 -0.58 0.00 0.00 0.00 0.00 176.54 176.08 3kee h ILE 17 N 0.10 1.22 0.59 0.00 2.04 -1.11 -2.20 117.51 118.16 3kee h ILE 17 Ca -0.05 -0.69 -0.03 0.00 1.00 0.00 0.00 64.86 65.09 3kee h ILE 17 Cb 1.24 0.60 0.01 0.00 -0.74 0.00 0.00 36.82 37.93 3kee h ILE 17 CO 0.12 0.27 -0.28 0.40 0.00 0.00 0.00 178.15 178.65 3kee h ILE 18 N 0.79 0.37 -0.42 -0.67 2.04 -1.48 -2.20 117.51 115.93 3kee h ILE 18 Ca 0.19 -0.19 0.11 0.00 1.00 0.00 0.00 64.86 65.98 3kee h ILE 18 Cb 0.19 0.44 -0.02 0.00 -0.74 0.00 0.00 36.82 36.69 3kee h ILE 18 CO -0.02 0.03 0.30 0.74 0.00 0.00 0.00 178.15 179.20 3kee h THR 19 N -0.92 0.81 -0.60 -0.27 2.02 -1.52 0.20 112.91 112.63 3kee h THR 19 Ca -0.08 -0.01 -0.07 0.00 0.77 0.00 0.00 66.41 67.02 3kee h THR 19 Cb 0.65 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.80 3kee h THR 19 CO 0.13 0.01 0.10 -1.28 0.37 0.00 0.00 175.52 174.85 3kee h SER 20 N 0.04 0.94 -0.02 4.18 0.87 -1.04 0.14 113.55 118.67 3kee h SER 20 Ca 0.20 -0.26 -0.06 0.00 -1.23 0.00 0.00 61.79 60.44 3kee h SER 20 Cb 0.75 -0.25 0.00 0.00 -0.44 0.00 0.00 62.40 62.46 3kee h SER 20 CO -0.01 0.96 -0.24 -0.07 -0.53 0.00 0.00 176.83 176.94 3kee h LEU 21 N 0.89 0.24 -0.39 2.23 -0.00 -0.48 -3.35 115.31 114.45 3kee h LEU 21 Ca 0.18 -0.73 -0.12 0.00 -0.00 0.00 0.00 57.88 57.21 3kee h LEU 21 Cb 0.41 -0.07 -0.01 0.00 -0.00 0.00 0.00 40.66 40.99 3kee h LEU 21 CO 0.01 0.94 -0.21 0.71 -0.00 0.00 0.00 178.44 179.89 3kee h THR 22 N -0.43 1.28 0.00 0.22 1.35 -1.02 -3.47 112.91 110.84 3kee h THR 22 Ca -0.03 -1.35 0.00 0.00 -0.55 0.00 0.00 66.41 64.48 3kee h THR 22 Cb 0.96 1.31 0.00 0.00 -1.73 0.00 0.00 68.15 68.69 3kee h THR 22 CO 0.05 0.45 0.00 0.61 -0.25 0.00 0.00 175.52 176.38 3kee n GLY 23 N -0.04 0.76 3.21 5.82 0.00 0.48 -4.77 105.19 110.65 3kee n GLY 23 Ca -0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.66 3kee n GLY 23 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kee s ARG 24 N -0.25 2.97 -0.21 1.61 0.52 -1.25 -1.98 118.95 120.36 3kee s ARG 24 Ca 0.00 -0.88 0.00 0.00 -0.52 0.00 0.00 55.73 54.33 3kee s ARG 24 Cb 0.00 -2.93 0.05 0.00 0.52 0.00 0.00 34.95 32.59 3kee s ARG 24 CO 0.00 -0.33 -0.06 0.34 0.02 0.00 0.00 175.30 175.27 3kee s ASP 25 N 1.35 3.42 0.00 0.23 2.15 0.28 -4.80 116.67 119.30 3kee s ASP 25 Ca 0.02 -0.96 0.21 0.00 0.43 0.00 0.00 52.55 52.25 3kee s ASP 25 Cb -0.16 -1.08 -0.01 0.00 -0.30 0.00 0.00 42.92 41.38 3kee s ASP 25 CO -0.05 -0.21 1.04 0.29 -0.17 0.00 0.00 175.17 176.07 3kee n LYS 26 N 4.76 1.32 -1.11 4.34 4.76 -1.26 -2.17 118.16 128.79 3kee n LYS 26 Ca -0.12 -0.97 -0.34 0.00 -2.87 0.00 0.00 58.31 54.00 3kee n LYS 26 Cb 0.46 -1.44 0.11 0.00 -1.84 0.00 0.00 35.03 32.32 3kee n LYS 26 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 3kee n ASN 27 N -0.03 -0.23 -4.80 4.39 5.03 -1.26 -4.94 115.26 113.43 3kee n ASN 27 Ca 0.09 0.55 -0.39 0.00 0.87 0.00 0.00 54.58 55.70 3kee n ASN 27 Cb 0.44 -1.36 -0.06 0.00 -1.02 0.00 0.00 39.78 37.78 3kee n ASN 27 CO 0.00 0.00 0.00 -1.58 -1.83 0.00 0.00 177.26 173.85 3kee s GLN 28 N -3.58 4.27 -0.22 3.52 0.74 -1.26 -5.00 119.66 118.12 3kee s GLN 28 Ca 0.68 0.80 -0.06 0.00 0.05 0.00 0.00 55.36 56.83 3kee s GLN 28 Cb -0.30 -3.26 -0.02 0.00 1.10 0.00 0.00 33.01 30.53 3kee s GLN 28 CO 0.56 0.59 0.01 0.08 -0.55 0.00 0.00 175.29 175.98 3kee s VAL 29 N -0.97 3.92 0.27 1.34 1.01 -1.26 -5.10 120.40 119.62 3kee s VAL 29 Ca 0.30 -0.31 0.06 0.00 0.00 0.00 0.00 61.98 62.03 3kee s VAL 29 Cb -0.20 -2.80 -0.06 0.00 0.00 0.00 0.00 36.38 33.33 3kee s VAL 29 CO 0.20 0.40 -0.05 -1.83 0.00 0.00 0.00 175.10 173.81 3kee s GLU 30 N 1.34 1.53 0.00 2.72 -1.05 -1.26 -3.79 118.70 118.19 3kee s GLU 30 Ca 0.04 -1.77 0.00 0.00 -0.15 0.00 0.00 54.97 53.09 3kee s GLU 30 Cb -0.15 -1.09 0.00 0.00 -0.44 0.00 0.00 34.13 32.45 3kee s GLU 30 CO 0.01 0.02 0.00 0.41 0.95 0.00 0.00 175.26 176.65 3kee n GLY 31 N -0.57 0.70 0.08 -3.83 0.00 -1.26 -4.78 105.19 95.53 3kee n GLY 31 Ca -0.05 -1.73 -0.10 0.00 0.00 0.00 0.00 46.02 44.13 3kee n GLY 31 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3kee h GLU 32 N 0.00 0.09 -4.86 1.61 3.07 -1.94 -1.62 114.58 110.93 3kee h GLU 32 Ca 0.00 -0.16 -0.67 0.00 -0.50 0.00 0.00 59.36 58.02 3kee h GLU 32 Cb 0.00 0.06 -0.30 0.00 -0.84 0.00 0.00 28.75 27.67 3kee h GLU 32 CO 0.00 1.03 -0.71 0.08 -1.40 0.00 0.00 179.01 178.01 3kee s VAL 33 N -2.68 3.21 -0.00 3.13 1.01 -1.26 -2.39 120.40 121.42 3kee s VAL 33 Ca -0.02 -0.96 -0.13 0.00 0.00 0.00 0.00 61.98 60.88 3kee s VAL 33 Cb 0.09 -2.66 -0.05 0.00 0.00 0.00 0.00 36.38 33.76 3kee s VAL 33 CO 0.84 0.14 0.37 -1.10 0.00 0.00 0.00 175.10 175.35 3kee s GLN 34 N 1.37 3.82 -0.37 2.72 -1.52 -0.03 -4.97 119.66 120.67 3kee s GLN 34 Ca 0.00 0.29 -0.18 0.00 -1.95 0.00 0.00 55.36 53.52 3kee s GLN 34 Cb -0.17 -3.17 0.00 0.00 -0.22 0.00 0.00 33.01 29.45 3kee s GLN 34 CO -0.02 0.68 0.52 0.08 -0.25 0.00 0.00 175.29 176.30 3kee s VAL 35 N -1.14 5.00 0.19 1.09 1.01 -1.26 -1.19 120.40 124.11 3kee s VAL 35 Ca 0.24 0.20 0.10 0.00 0.00 0.00 0.00 61.98 62.52 3kee s VAL 35 Cb -0.16 -4.01 -0.04 0.00 0.00 0.00 0.00 36.38 32.17 3kee s VAL 35 CO 0.13 -0.30 -0.12 0.68 0.00 0.00 0.00 175.10 175.49 3kee s VAL 36 N 2.41 3.02 -0.07 2.92 -7.23 0.09 -4.98 120.40 116.56 3kee s VAL 36 Ca 0.18 -1.78 -0.06 0.00 -1.81 0.00 0.00 61.98 58.51 3kee s VAL 36 Cb -0.15 -2.50 0.02 0.00 0.56 0.00 0.00 36.38 34.30 3kee s VAL 36 CO 0.14 -0.15 0.18 -0.44 -0.31 0.00 0.00 175.10 174.53 3kee s SER 37 N -2.90 -0.19 0.47 4.85 0.01 -1.26 -1.30 113.70 113.38 3kee s SER 37 Ca 0.25 0.37 0.07 0.00 1.31 0.00 0.00 55.95 57.95 3kee s SER 37 Cb -0.08 0.36 0.07 0.00 0.21 0.00 0.00 66.02 66.57 3kee s SER 37 CO 0.15 -0.08 0.59 0.35 0.41 0.00 0.00 173.24 174.66 3kee n THR 38 N 3.20 0.00 0.05 1.44 -2.24 0.34 -5.00 114.28 112.07 3kee n THR 38 Ca -0.15 -1.63 0.12 0.00 -2.27 0.00 0.00 64.05 60.12 3kee n THR 38 Cb 0.58 -0.50 0.58 0.00 -2.10 0.00 0.00 70.33 68.89 3kee n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kee h ALA 39 N 0.29 2.10 0.00 6.98 0.00 -1.96 -3.27 119.26 123.40 3kee h ALA 39 Ca -0.24 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.66 3kee h ALA 39 Cb 1.03 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.78 3kee h ALA 39 CO 0.35 -0.18 -1.02 0.25 0.00 0.00 0.00 179.25 178.65 3kee n THR 40 N -4.47 0.00 -3.76 0.00 -2.24 -1.26 -5.05 114.28 97.50 3kee n THR 40 Ca 0.05 -0.23 -0.11 0.00 -2.27 0.00 0.00 64.05 61.49 3kee n THR 40 Cb 0.31 0.56 -0.07 0.00 -2.10 0.00 0.00 70.33 69.02 3kee n THR 40 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kee s GLN 41 N -2.27 0.83 0.06 -0.78 -2.07 -1.23 -5.16 119.66 109.02 3kee s GLN 41 Ca -0.01 -0.56 0.07 0.00 -1.82 0.00 0.00 55.36 53.04 3kee s GLN 41 Cb 0.05 0.36 -0.03 0.00 -1.09 0.00 0.00 33.01 32.30 3kee s GLN 41 CO 0.33 -0.27 -0.19 0.45 -1.32 0.00 0.00 175.29 174.29 3kee s SER 42 N -2.19 2.31 0.00 12.60 0.15 -1.26 -0.50 113.70 124.81 3kee s SER 42 Ca -0.04 -0.55 0.00 0.00 0.70 0.00 0.00 55.95 56.07 3kee s SER 42 Cb -0.00 -0.17 0.00 0.00 -1.71 0.00 0.00 66.02 64.14 3kee s SER 42 CO -0.05 0.11 0.00 2.22 1.20 0.00 0.00 173.24 176.72 3kee n PHE 43 N 1.69 -0.48 -4.36 3.44 -1.74 -0.42 -4.41 117.46 111.18 3kee n PHE 43 Ca -0.18 0.00 -0.26 0.00 -0.56 0.00 0.00 57.45 56.45 3kee n PHE 43 Cb 0.54 0.00 -0.10 0.00 1.52 0.00 0.00 39.48 41.44 3kee n PHE 43 CO 0.00 0.00 0.00 -0.51 -0.56 0.00 0.00 176.76 175.69 3kee s LEU 44 N 0.00 2.77 -0.02 5.98 1.43 -0.37 -0.74 118.68 127.74 3kee s LEU 44 Ca 0.00 -0.73 0.04 0.00 -1.03 0.00 0.00 54.13 52.41 3kee s LEU 44 Cb 0.00 -1.44 -0.01 0.00 0.03 0.00 0.00 46.19 44.77 3kee s LEU 44 CO 0.00 0.09 -0.15 0.00 0.23 0.00 0.00 176.35 176.52 3kee s ALA 45 N -1.85 1.29 -0.05 4.21 0.00 -0.33 -4.09 121.76 120.94 3kee s ALA 45 Ca 0.25 -0.63 0.06 0.00 0.00 0.00 0.00 51.96 51.64 3kee s ALA 45 Cb -0.08 -0.37 -0.01 0.00 0.00 0.00 0.00 23.12 22.66 3kee s ALA 45 CO 0.14 0.28 -0.25 0.99 0.00 0.00 0.00 175.76 176.92 3kee s THR 46 N -0.19 2.02 -0.18 0.00 2.01 0.04 -0.85 115.64 118.48 3kee s THR 46 Ca 0.02 -1.06 -0.18 0.00 0.31 0.00 0.00 61.69 60.79 3kee s THR 46 Cb -0.08 -1.70 -0.04 0.00 0.01 0.00 0.00 72.50 70.70 3kee s THR 46 CO 0.00 0.56 0.47 0.00 -0.69 0.00 0.00 174.62 174.97 3kee s VAL 48 N 1.34 -0.10 -1.16 0.00 1.01 -0.40 -0.57 120.40 120.53 3kee s VAL 48 Ca 0.23 0.30 -0.05 0.00 0.00 0.00 0.00 61.98 62.46 3kee s VAL 48 Cb -0.15 -0.15 0.01 0.00 0.00 0.00 0.00 36.38 36.09 3kee s VAL 48 CO 0.09 0.12 0.60 0.59 0.00 0.00 0.00 175.10 176.51 3kee n ASN 49 N 4.66 -5.19 -0.03 3.32 5.03 -1.25 -2.27 115.26 119.54 3kee n ASN 49 Ca -0.17 -0.28 -0.00 0.00 0.87 0.00 0.00 54.58 54.99 3kee n ASN 49 Cb 0.50 -3.96 -0.00 0.00 -1.02 0.00 0.00 39.78 35.30 3kee n ASN 49 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3kee n GLY 50 N -1.44 0.43 3.30 7.41 0.00 -1.26 -5.00 105.19 108.63 3kee n GLY 50 Ca -0.06 -0.08 -0.32 0.00 0.00 0.00 0.00 46.02 45.56 3kee n GLY 50 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kee s VAL 51 N -1.83 2.22 -0.24 1.61 1.01 -0.96 -2.37 120.40 119.84 3kee s VAL 51 Ca 0.00 -1.01 -0.19 0.00 0.00 0.00 0.00 61.98 60.78 3kee s VAL 51 Cb 0.00 -1.81 -0.03 0.00 0.00 0.00 0.00 36.38 34.54 3kee s VAL 51 CO 0.00 0.57 0.54 0.00 0.00 0.00 0.00 175.10 176.21 3kee s TRP 53 N 2.19 2.53 0.05 0.00 0.52 0.40 -1.05 118.94 123.58 3kee s TRP 53 Ca 0.23 -0.27 -0.02 0.00 0.02 0.00 0.00 56.10 56.06 3kee s TRP 53 Cb -0.16 -1.37 0.01 0.00 -1.15 0.00 0.00 33.47 30.80 3kee s TRP 53 CO 0.09 0.35 0.11 -2.37 0.02 0.00 0.00 176.95 175.14 3kee n THR 54 N 1.01 0.00 -3.37 2.01 5.66 -0.59 -0.78 114.28 118.22 3kee n THR 54 Ca -0.16 -0.13 -0.35 0.00 -3.05 0.00 0.00 64.05 60.36 3kee n THR 54 Cb 0.53 0.13 -0.06 0.00 -1.55 0.00 0.00 70.33 69.38 3kee n THR 54 CO 0.00 0.00 0.00 0.68 -3.05 0.00 0.00 175.07 172.70 3kee s VAL 55 N -2.88 4.87 0.28 1.08 -7.23 -1.26 -2.14 120.40 113.12 3kee s VAL 55 Ca 0.02 0.77 -0.00 0.00 -1.81 0.00 0.00 61.98 60.96 3kee s VAL 55 Cb -0.01 -3.72 0.11 0.00 0.56 0.00 0.00 36.38 33.33 3kee s VAL 55 CO 0.02 0.20 1.77 0.22 -0.31 0.00 0.00 175.10 176.99 3kee h TYR 56 N 3.41 0.73 0.00 2.82 3.20 -1.34 -2.00 116.97 123.78 3kee h TYR 56 Ca -0.48 -0.11 0.00 0.00 3.14 0.00 0.00 58.73 61.28 3kee h TYR 56 Cb 1.19 -0.20 0.00 0.00 1.54 0.00 0.00 36.73 39.26 3kee h TYR 56 CO 0.65 0.72 0.00 -2.39 -1.64 0.00 0.00 178.16 175.50 3kee n HIS 57 N -4.20 0.00 -0.06 -3.82 1.44 -1.26 0.09 115.22 107.40 3kee n HIS 57 Ca 0.02 0.00 -0.06 0.00 -2.01 0.00 0.00 57.72 55.67 3kee n HIS 57 Cb 0.32 -0.27 -0.02 0.00 0.12 0.00 0.00 29.99 30.14 3kee n HIS 57 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 3kee n GLY 58 N 0.66 -0.61 0.04 -1.39 0.00 -1.06 -4.75 105.19 98.08 3kee n GLY 58 Ca 0.11 -0.21 0.11 0.00 0.00 0.00 0.00 46.02 46.04 3kee n GLY 58 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kee n ALA 59 N -3.74 3.21 -0.54 4.61 0.00 -0.78 -4.92 120.51 118.35 3kee n ALA 59 Ca -0.09 -0.39 0.00 0.00 0.00 0.00 0.00 53.44 52.96 3kee n ALA 59 Cb 0.33 -0.97 0.00 0.00 0.00 0.00 0.00 19.45 18.80 3kee n ALA 59 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kee n GLY 60 N 1.33 3.17 1.45 0.00 0.00 0.11 -1.16 105.19 110.09 3kee n GLY 60 Ca 0.01 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.13 3kee n GLY 60 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3kee n SER 61 N 3.59 4.39 -4.74 1.61 2.88 -1.26 -4.82 113.62 115.27 3kee n SER 61 Ca 0.00 -2.28 -0.36 0.00 -1.33 0.00 0.00 58.87 54.90 3kee n SER 61 Cb 0.00 -0.53 0.06 0.00 -0.75 0.00 0.00 64.21 62.99 3kee n SER 61 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 3kee s LYS 62 N -1.52 2.66 0.87 -1.46 1.02 -0.31 -4.87 119.74 116.13 3kee s LYS 62 Ca 0.49 1.92 -0.12 0.00 0.02 0.00 0.00 55.97 58.28 3kee s LYS 62 Cb 0.29 -1.88 0.11 0.00 -0.52 0.00 0.00 37.83 35.84 3kee s LYS 62 CO 0.27 -1.47 1.10 0.95 -0.92 0.00 0.00 175.35 175.28 3kee s THR 63 N -1.57 2.72 -0.17 2.17 -4.23 -1.26 -4.62 115.64 108.67 3kee s THR 63 Ca 0.79 0.23 -0.04 0.00 -1.18 0.00 0.00 61.69 61.49 3kee s THR 63 Cb -0.33 -2.81 -0.03 0.00 1.34 0.00 0.00 72.50 70.67 3kee s THR 63 CO 0.38 -0.31 -0.02 -0.22 -0.54 0.00 0.00 174.62 173.91 3kee s LEU 64 N -6.09 3.25 0.17 4.79 2.96 -0.53 -4.90 118.68 118.33 3kee s LEU 64 Ca 0.63 -0.16 -0.32 0.00 -0.22 0.00 0.00 54.13 54.06 3kee s LEU 64 Cb -0.17 -1.80 -0.10 0.00 0.50 0.00 0.00 46.19 44.62 3kee s LEU 64 CO 0.56 0.12 1.60 0.00 -1.32 0.00 0.00 176.35 177.31 3kee s ALA 65 N 0.64 3.81 0.33 5.97 0.00 -1.26 -0.36 121.76 130.89 3kee s ALA 65 Ca -0.02 1.41 -0.00 0.00 0.00 0.00 0.00 51.96 53.36 3kee s ALA 65 Cb -0.14 -3.64 -0.01 0.00 0.00 0.00 0.00 23.12 19.33 3kee s ALA 65 CO 0.02 -0.81 0.40 0.20 0.00 0.00 0.00 175.76 175.58 3kee s GLY 66 N 1.15 1.67 0.46 0.00 0.00 -0.84 -4.57 107.32 105.20 3kee s GLY 66 Ca 0.71 -1.65 0.25 0.00 0.00 0.00 0.00 44.72 44.03 3kee s GLY 66 CO 0.31 -1.13 1.87 -2.55 0.00 0.00 0.00 173.10 171.60 3kee h PRO 67 N 2.15 0.00 -0.45 2.90 0.11 -1.76 0.10 132.00 135.05 3kee h PRO 67 Ca -0.28 0.00 -0.30 0.00 0.11 0.00 0.00 66.00 65.53 3kee h PRO 67 Cb 1.24 0.00 -0.20 0.00 0.11 0.00 0.00 31.00 32.15 3kee h PRO 67 CO 0.39 0.19 -0.32 1.63 -0.21 0.00 0.00 178.00 179.68 3kee n LYS 68 N -3.39 2.40 0.00 1.05 5.02 -1.26 -4.78 118.16 117.19 3kee n LYS 68 Ca -0.00 -3.53 0.00 0.00 -2.02 0.00 0.00 58.31 52.76 3kee n LYS 68 Cb 0.39 -1.96 0.00 0.00 -0.02 0.00 0.00 35.03 33.45 3kee n LYS 68 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kee n GLY 69 N -0.98 -1.85 3.67 0.72 0.00 -0.72 -4.95 105.19 101.08 3kee n GLY 69 Ca 0.36 -1.78 -0.43 0.00 0.00 0.00 0.00 46.02 44.17 3kee n GLY 69 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3kee n PRO 70 N 0.00 2.79 -2.96 1.61 -0.02 -0.91 -2.71 135.00 132.80 3kee n PRO 70 Ca 0.00 1.02 -0.41 0.00 -2.02 0.00 0.00 63.50 62.09 3kee n PRO 70 Cb 0.00 -2.95 -0.04 0.00 -0.02 0.00 0.00 33.50 30.49 3kee n PRO 70 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 3kee s ILE 71 N 3.85 4.96 0.39 4.25 1.01 0.51 -4.88 121.20 131.29 3kee s ILE 71 Ca 0.87 1.55 -0.20 0.00 0.00 0.00 0.00 60.65 62.87 3kee s ILE 71 Cb -0.47 -4.10 -0.10 0.00 0.01 0.00 0.00 42.46 37.80 3kee s ILE 71 CO 0.41 0.14 0.91 -0.89 0.00 0.00 0.00 174.94 175.51 3kee s THR 72 N 1.47 4.43 0.32 2.92 2.01 -1.26 -1.45 115.64 124.07 3kee s THR 72 Ca 0.38 1.43 -0.29 0.00 0.31 0.00 0.00 61.69 63.52 3kee s THR 72 Cb -0.17 -3.65 -0.11 0.00 0.01 0.00 0.00 72.50 68.58 3kee s THR 72 CO 0.16 -0.24 1.48 -1.10 -0.69 0.00 0.00 174.62 174.24 3kee s GLN 73 N -3.00 4.18 0.04 4.92 -0.21 -1.26 -4.52 119.66 119.81 3kee s GLN 73 Ca 0.59 2.46 0.03 0.00 0.02 0.00 0.00 55.36 58.46 3kee s GLN 73 Cb -0.10 -3.03 -0.25 0.00 1.00 0.00 0.00 33.01 30.63 3kee s GLN 73 CO 0.15 -0.49 0.97 0.52 -2.12 0.00 0.00 175.29 174.32 3kee h MET 74 N 4.08 0.13 -3.75 2.91 2.86 -1.01 -3.47 114.93 116.68 3kee h MET 74 Ca -0.48 -0.21 -0.20 0.00 -2.06 0.00 0.00 59.70 56.74 3kee h MET 74 Cb 1.23 0.08 -0.25 0.00 0.06 0.00 0.00 31.60 32.71 3kee h MET 74 CO 0.72 0.97 -0.68 0.71 1.06 0.00 0.00 176.91 179.69 3kee s TYR 75 N -2.65 0.06 -0.33 -0.22 2.02 -0.97 -5.01 117.35 110.26 3kee s TYR 75 Ca -0.05 -0.12 -0.01 0.00 -0.37 0.00 0.00 57.07 56.52 3kee s TYR 75 Cb 0.08 -0.05 0.13 0.00 -0.40 0.00 0.00 41.96 41.71 3kee s TYR 75 CO 0.84 -0.08 0.19 0.99 -1.57 0.00 0.00 175.55 175.91 3kee s THR 76 N -0.51 0.06 -0.73 -0.71 2.01 -1.26 -1.66 115.64 112.83 3kee s THR 76 Ca -0.06 -1.38 -0.02 0.00 0.31 0.00 0.00 61.69 60.54 3kee s THR 76 Cb -0.04 -1.06 0.18 0.00 0.01 0.00 0.00 72.50 71.60 3kee s THR 76 CO -0.00 -0.90 0.57 0.21 -0.69 0.00 0.00 174.62 173.81 3kee s ASN 77 N 1.42 5.46 0.26 3.53 3.04 0.74 -4.95 114.94 124.44 3kee s ASN 77 Ca 0.15 -3.27 -0.02 0.00 0.04 0.00 0.00 52.86 49.76 3kee s ASN 77 Cb -0.21 -1.85 0.48 0.00 -1.54 0.00 0.00 41.25 38.13 3kee s ASN 77 CO -0.11 -0.27 1.78 0.58 -3.04 0.00 0.00 177.10 176.03 3kee h VAL 78 N 4.75 0.79 -0.10 -5.21 2.07 -1.96 -1.85 116.25 114.74 3kee h VAL 78 Ca 0.06 -0.23 0.03 0.00 0.82 0.00 0.00 66.70 67.38 3kee h VAL 78 Cb 0.88 0.06 -0.00 0.00 -1.52 0.00 0.00 31.29 30.71 3kee h VAL 78 CO 0.76 0.12 0.14 0.44 0.02 0.00 0.00 177.57 179.06 3kee h ASP 79 N 0.67 0.00 -0.03 0.57 3.45 -1.94 -2.42 116.42 116.72 3kee h ASP 79 Ca 0.44 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.90 3kee h ASP 79 Cb 0.55 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.32 3kee h ASP 79 CO -0.32 0.00 0.00 0.00 -1.57 0.00 0.00 179.24 177.35 3kee n GLN 80 N -3.60 0.19 -2.73 3.56 1.13 -0.85 -4.98 117.38 110.11 3kee n GLN 80 Ca -0.00 -0.93 -0.19 0.00 -1.94 0.00 0.00 57.00 53.94 3kee n GLN 80 Cb 0.24 -1.09 0.02 0.00 0.11 0.00 0.00 30.24 29.52 3kee n GLN 80 CO 0.00 0.00 0.00 -3.47 -1.44 0.00 0.00 177.06 172.15 3kee n ASP 81 N 0.19 -5.41 -4.20 1.08 2.03 -0.91 -4.90 116.55 104.42 3kee n ASP 81 Ca 0.03 -0.18 -0.33 0.00 0.52 0.00 0.00 54.79 54.83 3kee n ASP 81 Cb 0.15 -4.31 -0.16 0.00 -0.72 0.00 0.00 41.12 36.07 3kee n ASP 81 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 3kee s LEU 82 N -5.58 2.28 0.13 -2.67 0.20 -0.76 -0.95 118.68 111.34 3kee s LEU 82 Ca 0.18 -0.56 0.08 0.00 0.69 0.00 0.00 54.13 54.52 3kee s LEU 82 Cb -0.08 -1.51 -0.04 0.00 -0.43 0.00 0.00 46.19 44.13 3kee s LEU 82 CO 0.22 0.06 -0.18 0.68 -0.29 0.00 0.00 176.35 176.85 3kee s VAL 83 N 0.95 1.64 -0.14 1.68 -7.23 -0.91 -0.18 120.40 116.20 3kee s VAL 83 Ca -0.03 -1.74 -0.13 0.00 -1.81 0.00 0.00 61.98 58.26 3kee s VAL 83 Cb -0.15 -1.66 0.04 0.00 0.56 0.00 0.00 36.38 35.17 3kee s VAL 83 CO -0.04 -0.27 0.38 -0.83 -0.31 0.00 0.00 175.10 174.03 3kee s GLY 84 N -2.38 -0.29 0.24 2.32 0.00 -0.66 -1.54 107.32 105.01 3kee s GLY 84 Ca 0.11 1.08 0.09 0.00 0.00 0.00 0.00 44.72 46.00 3kee s GLY 84 CO 0.05 0.94 0.02 -0.98 0.00 0.00 0.00 173.10 173.13 3kee s TRP 85 N 0.22 2.79 0.06 1.90 0.51 -0.21 -0.32 118.94 123.88 3kee s TRP 85 Ca -0.00 -0.18 -0.34 0.00 -2.12 0.00 0.00 56.10 53.46 3kee s TRP 85 Cb -0.03 -1.28 -0.13 0.00 -0.81 0.00 0.00 33.47 31.23 3kee s TRP 85 CO 0.00 0.57 1.73 0.94 -0.51 0.00 0.00 176.95 179.69 3kee n GLN 86 N -0.69 2.27 -1.96 4.98 7.27 -1.26 -0.51 117.38 127.48 3kee n GLN 86 Ca -0.08 0.83 -0.42 0.00 0.07 0.00 0.00 57.00 57.40 3kee n GLN 86 Cb 0.58 -2.64 -0.02 0.00 2.41 0.00 0.00 30.24 30.56 3kee n GLN 86 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 3kee s ALA 87 N 2.38 3.68 0.54 1.69 0.00 -1.00 -4.69 121.76 124.37 3kee s ALA 87 Ca 0.84 1.37 -0.21 0.00 0.00 0.00 0.00 51.96 53.97 3kee s ALA 87 Cb -0.65 -3.59 -0.05 0.00 0.00 0.00 0.00 23.12 18.84 3kee s ALA 87 CO 0.43 -0.79 1.29 -2.14 0.00 0.00 0.00 175.76 174.55 3kee s PRO 88 N -0.06 3.18 0.15 0.00 0.02 -1.26 -4.88 135.00 132.16 3kee s PRO 88 Ca 0.62 2.07 -0.34 0.00 0.02 0.00 0.00 61.00 63.38 3kee s PRO 88 Cb -0.43 -2.20 -0.14 0.00 0.02 0.00 0.00 34.50 31.75 3kee s PRO 88 CO 0.41 -1.10 1.59 -2.30 -0.33 0.00 0.00 177.00 175.27 3kee n PRO 89 N -1.08 2.16 0.00 5.54 -0.02 -1.26 -0.95 135.00 139.39 3kee n PRO 89 Ca 0.11 0.78 0.00 0.00 -2.02 0.00 0.00 63.50 62.37 3kee n PRO 89 Cb 0.47 -2.55 0.00 0.00 -0.02 0.00 0.00 33.50 31.39 3kee n PRO 89 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kee n GLY 90 N 3.46 2.48 3.67 -1.23 0.00 -1.26 -4.32 105.19 108.00 3kee n GLY 90 Ca 0.17 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.75 3kee n GLY 90 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kee n ALA 91 N -0.59 1.54 -2.13 4.61 0.00 -0.12 -4.23 120.51 119.59 3kee n ALA 91 Ca 0.00 0.26 -0.40 0.00 0.00 0.00 0.00 53.44 53.30 3kee n ALA 91 Cb 0.00 -2.62 -0.05 0.00 0.00 0.00 0.00 19.45 16.78 3kee n ALA 91 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3kee s ARG 92 N 3.93 4.62 -0.12 0.00 3.00 -0.61 -4.98 118.95 124.79 3kee s ARG 92 Ca 0.88 1.25 -0.08 0.00 0.00 0.00 0.00 55.73 57.78 3kee s ARG 92 Cb -0.51 -3.32 -0.04 0.00 0.00 0.00 0.00 34.95 31.08 3kee s ARG 92 CO 0.43 0.40 0.17 -1.12 0.00 0.00 0.00 175.30 175.18 3kee s SER 93 N -0.58 6.41 0.50 0.23 0.01 -1.26 -4.04 113.70 114.97 3kee s SER 93 Ca 0.40 0.49 -0.17 0.00 1.31 0.00 0.00 55.95 57.99 3kee s SER 93 Cb -0.23 -2.09 -0.08 0.00 0.21 0.00 0.00 66.02 63.83 3kee s SER 93 CO 0.27 0.37 0.97 -0.76 0.41 0.00 0.00 173.24 174.50 3kee s LEU 94 N -0.86 3.67 -0.10 2.44 1.43 0.27 -4.90 118.68 120.62 3kee s LEU 94 Ca 0.15 1.56 -0.13 0.00 -1.03 0.00 0.00 54.13 54.68 3kee s LEU 94 Cb -0.12 -4.49 -0.05 0.00 0.03 0.00 0.00 46.19 41.56 3kee s LEU 94 CO 0.04 -0.56 0.32 0.28 0.23 0.00 0.00 176.35 176.66 3kee s THR 95 N -2.57 5.24 0.12 5.49 -1.32 -1.26 -3.82 115.64 117.52 3kee s THR 95 Ca 0.59 0.61 -0.36 0.00 -1.21 0.00 0.00 61.69 61.32 3kee s THR 95 Cb -0.10 -3.63 -0.16 0.00 -1.51 0.00 0.00 72.50 67.11 3kee s THR 95 CO 0.29 0.49 1.44 -2.65 -2.21 0.00 0.00 174.62 171.98 3kee n PRO 96 N 2.71 1.56 -2.09 7.08 -0.02 -1.26 -1.72 135.00 141.26 3kee n PRO 96 Ca -0.14 0.56 -0.41 0.00 -2.02 0.00 0.00 63.50 61.50 3kee n PRO 96 Cb 0.53 -2.26 -0.02 0.00 -0.02 0.00 0.00 33.50 31.72 3kee n PRO 96 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kee n THR 98 N 1.12 0.40 -0.93 0.00 -2.24 -1.26 -4.86 114.28 106.52 3kee n THR 98 Ca 0.01 -0.42 0.08 0.00 -2.27 0.00 0.00 64.05 61.45 3kee n THR 98 Cb 0.41 0.73 0.36 0.00 -2.10 0.00 0.00 70.33 69.74 3kee n THR 98 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kee n GLY 100 N 0.29 -0.07 3.83 0.00 0.00 -1.26 -4.88 105.19 103.09 3kee n GLY 100 Ca 0.26 0.02 -0.33 0.00 0.00 0.00 0.00 46.02 45.97 3kee n GLY 100 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kee s SER 101 N -2.04 6.88 0.00 1.61 0.15 -1.26 -4.99 113.70 114.05 3kee s SER 101 Ca 0.13 1.62 0.16 0.00 0.70 0.00 0.00 55.95 58.55 3kee s SER 101 Cb -0.08 -2.51 0.25 0.00 -1.71 0.00 0.00 66.02 61.98 3kee s SER 101 CO 0.23 -0.36 1.15 -1.20 1.20 0.00 0.00 173.24 174.26 3kee n SER 102 N -0.69 2.74 -4.51 5.45 7.64 -1.26 -4.82 113.62 118.16 3kee n SER 102 Ca 0.06 -1.80 -0.43 0.00 1.01 0.00 0.00 58.87 57.71 3kee n SER 102 Cb 0.54 -0.14 -0.07 0.00 -1.01 0.00 0.00 64.21 63.54 3kee n SER 102 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 3kee s ASP 103 N -1.20 6.32 0.23 6.43 1.01 -1.26 -1.89 116.67 126.31 3kee s ASP 103 Ca 0.25 -0.38 0.11 0.00 0.71 0.00 0.00 52.55 53.24 3kee s ASP 103 Cb 0.15 -2.32 -0.05 0.00 1.01 0.00 0.00 42.92 41.71 3kee s ASP 103 CO 0.21 -0.80 -0.22 -0.76 0.21 0.00 0.00 175.17 173.82 3kee s LEU 104 N 2.83 2.50 -0.09 1.23 1.43 0.20 -3.89 118.68 122.89 3kee s LEU 104 Ca 0.22 -0.94 -0.02 0.00 -1.03 0.00 0.00 54.13 52.37 3kee s LEU 104 Cb -0.14 -1.11 0.03 0.00 0.03 0.00 0.00 46.19 45.00 3kee s LEU 104 CO 0.18 0.07 0.00 -0.31 0.23 0.00 0.00 176.35 176.53 3kee s TYR 105 N -2.08 0.73 0.02 0.29 2.02 -0.32 0.49 117.35 118.50 3kee s TYR 105 Ca 0.24 -0.27 -0.24 0.00 -0.37 0.00 0.00 57.07 56.43 3kee s TYR 105 Cb -0.06 -0.84 -0.05 0.00 -0.40 0.00 0.00 41.96 40.60 3kee s TYR 105 CO 0.12 -0.37 0.74 -1.17 -1.57 0.00 0.00 175.55 173.30 3kee s LEU 106 N 1.95 4.42 -0.21 -1.29 2.96 -0.70 -1.06 118.68 124.76 3kee s LEU 106 Ca 0.04 1.39 -0.08 0.00 -0.22 0.00 0.00 54.13 55.25 3kee s LEU 106 Cb -0.13 -3.18 -0.04 0.00 0.50 0.00 0.00 46.19 43.33 3kee s LEU 106 CO -0.06 -0.00 0.10 -0.69 -1.32 0.00 0.00 176.35 174.38 3kee s VAL 107 N 0.08 4.96 0.48 1.68 1.01 -0.50 -1.36 120.40 126.74 3kee s VAL 107 Ca 0.38 0.03 0.08 0.00 0.00 0.00 0.00 61.98 62.47 3kee s VAL 107 Cb -0.20 -3.27 0.02 0.00 0.00 0.00 0.00 36.38 32.94 3kee s VAL 107 CO 0.22 0.42 0.52 0.42 0.00 0.00 0.00 175.10 176.67 3kee s THR 108 N 0.67 2.36 -0.92 3.92 -4.23 -0.99 -4.16 115.64 112.30 3kee s THR 108 Ca 0.05 -1.24 0.08 0.00 -1.18 0.00 0.00 61.69 59.41 3kee s THR 108 Cb -0.13 -2.60 0.07 0.00 1.34 0.00 0.00 72.50 71.19 3kee s THR 108 CO 0.01 0.00 1.26 -2.11 -0.54 0.00 0.00 174.62 173.24 3kee n ARG 109 N -1.82 0.02 -0.11 3.99 1.85 -1.26 -1.65 116.66 117.68 3kee n ARG 109 Ca 0.06 0.41 0.11 0.00 -1.00 0.00 0.00 57.85 57.43 3kee n ARG 109 Cb 0.62 -1.55 0.16 0.00 -1.05 0.00 0.00 32.46 30.64 3kee n ARG 109 CO 0.00 0.00 0.00 0.72 -0.01 0.00 0.00 177.63 178.34 3kee n HIS 110 N -1.59 0.29 -1.65 2.89 8.25 -1.26 -4.94 115.22 117.21 3kee n HIS 110 Ca 0.01 -0.16 -0.14 0.00 -0.26 0.00 0.00 57.72 57.17 3kee n HIS 110 Cb 0.08 -0.00 -0.05 0.00 1.12 0.00 0.00 29.99 31.14 3kee n HIS 110 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3kee n ALA 111 N 1.33 -0.27 -1.91 -1.41 0.00 -0.66 -4.78 120.51 112.81 3kee n ALA 111 Ca 0.16 0.20 -0.41 0.00 0.00 0.00 0.00 53.44 53.39 3kee n ALA 111 Cb 0.57 -1.60 -0.04 0.00 0.00 0.00 0.00 19.45 18.38 3kee n ALA 111 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3kee s ASP 112 N -2.71 7.32 -0.28 0.00 1.01 -1.26 -4.57 116.67 116.18 3kee s ASP 112 Ca 0.00 2.14 -0.06 0.00 0.71 0.00 0.00 52.55 55.34 3kee s ASP 112 Cb 0.00 -2.61 0.01 0.00 1.01 0.00 0.00 42.92 41.32 3kee s ASP 112 CO 0.00 -0.14 0.05 0.68 0.21 0.00 0.00 175.17 175.98 3kee s VAL 113 N -0.72 3.80 -0.10 -1.27 -7.23 -1.26 -2.34 120.40 111.29 3kee s VAL 113 Ca 0.46 -0.69 0.03 0.00 -1.81 0.00 0.00 61.98 59.97 3kee s VAL 113 Cb -0.30 -2.93 -0.01 0.00 0.56 0.00 0.00 36.38 33.70 3kee s VAL 113 CO 0.37 0.14 -0.18 0.27 -0.31 0.00 0.00 175.10 175.38 3kee s ILE 114 N 1.48 2.64 0.28 -0.62 -4.36 -0.47 -4.90 121.20 115.25 3kee s ILE 114 Ca 0.03 -0.83 -0.29 0.00 -0.26 0.00 0.00 60.65 59.29 3kee s ILE 114 Cb -0.17 -2.05 -0.10 0.00 1.25 0.00 0.00 42.46 41.40 3kee s ILE 114 CO 0.01 0.55 1.27 -2.84 0.24 0.00 0.00 174.94 174.18 3kee s PRO 115 N 0.08 4.42 -0.03 0.37 0.02 -1.26 -1.72 135.00 136.88 3kee s PRO 115 Ca -0.08 2.09 0.03 0.00 0.02 0.00 0.00 61.00 63.06 3kee s PRO 115 Cb -0.15 -3.13 -0.00 0.00 0.02 0.00 0.00 34.50 31.24 3kee s PRO 115 CO 0.05 -0.14 -0.11 0.54 -0.33 0.00 0.00 177.00 177.01 3kee s VAL 116 N -0.71 0.95 -0.33 3.83 0.11 0.18 -2.73 120.40 121.70 3kee s VAL 116 Ca 0.51 -0.46 -0.22 0.00 -2.93 0.00 0.00 61.98 58.88 3kee s VAL 116 Cb -0.37 -0.83 0.00 0.00 -1.53 0.00 0.00 36.38 33.65 3kee s VAL 116 CO 0.46 0.29 0.72 -0.13 -3.33 0.00 0.00 175.10 173.10 3kee s ARG 117 N 0.09 3.85 0.30 1.54 0.52 0.25 -0.63 118.95 124.86 3kee s ARG 117 Ca -0.02 0.36 -0.29 0.00 -0.52 0.00 0.00 55.73 55.25 3kee s ARG 117 Cb -0.09 -3.76 -0.11 0.00 0.52 0.00 0.00 34.95 31.52 3kee s ARG 117 CO 0.01 -0.70 1.50 0.50 0.02 0.00 0.00 175.30 176.62 3kee s ARG 118 N 2.86 4.18 0.00 3.54 3.52 -0.79 -0.35 118.95 131.92 3kee s ARG 118 Ca 0.29 2.46 0.00 0.00 -0.13 0.00 0.00 55.73 58.35 3kee s ARG 118 Cb -0.14 -3.04 0.00 0.00 -1.56 0.00 0.00 34.95 30.21 3kee s ARG 118 CO 0.14 -0.51 0.00 0.54 -0.81 0.00 0.00 175.30 174.66 3kee n ARG 119 N 1.72 2.55 -3.37 5.12 1.74 0.30 -4.85 116.66 119.86 3kee n ARG 119 Ca 0.05 0.00 -0.07 0.00 -0.77 0.00 0.00 57.85 57.06 3kee n ARG 119 Cb 0.39 -0.73 0.02 0.00 -1.02 0.00 0.00 32.46 31.13 3kee n ARG 119 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kee n GLY 120 N 1.48 1.10 0.26 -0.13 0.00 -1.03 -4.93 105.19 101.94 3kee n GLY 120 Ca 0.00 -1.21 0.13 0.00 0.00 0.00 0.00 46.02 44.93 3kee n GLY 120 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3kee h ASP 121 N 1.69 0.00 0.00 1.61 3.45 -2.00 -2.95 116.42 118.21 3kee h ASP 121 Ca -0.28 0.00 -0.06 0.00 0.43 0.00 0.00 57.03 57.12 3kee h ASP 121 Cb 1.05 0.00 -0.11 0.00 -0.56 0.00 0.00 39.33 39.71 3kee h ASP 121 CO 0.36 0.00 -0.49 -1.54 -1.57 0.00 0.00 179.24 176.00 3kee n SER 122 N -2.56 0.12 -3.99 6.45 3.41 -1.26 -4.59 113.62 111.18 3kee n SER 122 Ca -0.02 -1.78 -0.14 0.00 -0.26 0.00 0.00 58.87 56.67 3kee n SER 122 Cb 0.30 -0.12 -0.13 0.00 -0.26 0.00 0.00 64.21 64.00 3kee n SER 122 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 3kee s ARG 123 N 0.00 0.42 0.02 4.33 1.81 -1.12 -2.55 118.95 121.87 3kee s ARG 123 Ca 0.08 -0.43 -0.13 0.00 -1.72 0.00 0.00 55.73 53.53 3kee s ARG 123 Cb 0.09 -0.29 0.02 0.00 -0.45 0.00 0.00 34.95 34.32 3kee s ARG 123 CO -0.04 0.07 0.28 0.20 -0.68 0.00 0.00 175.30 175.12 3kee s GLY 124 N -0.79 -0.10 -0.02 -3.53 0.00 -0.93 -0.54 107.32 101.41 3kee s GLY 124 Ca -0.04 0.05 -0.10 0.00 0.00 0.00 0.00 44.72 44.62 3kee s GLY 124 CO -0.00 -0.16 0.30 -1.35 0.00 0.00 0.00 173.10 171.89 3kee s SER 125 N -1.82 6.60 0.24 1.64 1.04 0.53 -0.11 113.70 121.82 3kee s SER 125 Ca -0.08 0.71 -0.30 0.00 0.48 0.00 0.00 55.95 56.76 3kee s SER 125 Cb -0.02 -2.16 -0.10 0.00 0.10 0.00 0.00 66.02 63.84 3kee s SER 125 CO -0.01 0.32 1.40 -0.76 0.98 0.00 0.00 173.24 175.17 3kee s LEU 126 N -1.31 4.39 0.20 2.42 1.43 0.15 -0.59 118.68 125.38 3kee s LEU 126 Ca 0.23 2.60 -0.11 0.00 -1.03 0.00 0.00 54.13 55.83 3kee s LEU 126 Cb -0.14 -3.62 0.14 0.00 0.03 0.00 0.00 46.19 42.60 3kee s LEU 126 CO 0.12 -0.65 1.87 -0.07 0.23 0.00 0.00 176.35 177.85 3kee h LEU 127 N 5.05 0.80 -8.47 1.79 3.38 -1.84 -3.38 115.31 112.64 3kee h LEU 127 Ca -0.46 -0.02 -0.69 0.00 0.09 0.00 0.00 57.88 56.80 3kee h LEU 127 Cb 1.22 -0.20 -0.31 0.00 0.09 0.00 0.00 40.66 41.45 3kee h LEU 127 CO 0.77 0.58 -0.88 -0.44 0.09 0.00 0.00 178.44 178.56 3kee s SER 128 N -5.83 3.11 1.05 -0.43 0.01 -1.26 -5.13 113.70 105.23 3kee s SER 128 Ca -0.13 -0.51 -0.15 0.00 1.31 0.00 0.00 55.95 56.47 3kee s SER 128 Cb 0.14 -0.94 0.11 0.00 0.21 0.00 0.00 66.02 65.54 3kee s SER 128 CO 0.77 0.23 0.39 -2.65 0.41 0.00 0.00 173.24 172.39 3kee n PRO 129 N 3.03 -1.16 -4.09 12.44 -0.02 -1.26 -5.01 135.00 138.93 3kee n PRO 129 Ca -0.18 -0.31 -0.08 0.00 -2.02 0.00 0.00 63.50 60.91 3kee n PRO 129 Cb 0.52 -1.88 -0.10 0.00 -0.02 0.00 0.00 33.50 32.02 3kee n PRO 129 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 3kee s ARG 130 N -3.75 0.60 0.17 -0.52 1.81 -0.76 -4.98 118.95 111.52 3kee s ARG 130 Ca 0.59 -1.12 -0.31 0.00 -1.72 0.00 0.00 55.73 53.17 3kee s ARG 130 Cb -0.18 0.09 -0.08 0.00 -0.45 0.00 0.00 34.95 34.33 3kee s ARG 130 CO 0.66 -0.07 1.35 -2.14 -0.68 0.00 0.00 175.30 174.41 3kee s PRO 131 N -3.39 4.36 0.27 3.54 0.02 -1.26 -0.34 135.00 138.20 3kee s PRO 131 Ca 0.03 2.07 -0.01 0.00 0.02 0.00 0.00 61.00 63.12 3kee s PRO 131 Cb 0.04 -3.21 0.62 0.00 0.02 0.00 0.00 34.50 31.96 3kee s PRO 131 CO -0.07 -0.34 1.67 0.28 -0.33 0.00 0.00 177.00 178.21 3kee h VAL 132 N 3.95 0.40 -1.05 3.83 2.07 -1.64 0.65 116.25 124.46 3kee h VAL 132 Ca -0.44 -0.09 0.30 0.00 0.82 0.00 0.00 66.70 67.30 3kee h VAL 132 Cb 1.21 0.13 -0.04 0.00 -1.52 0.00 0.00 31.29 31.07 3kee h VAL 132 CO 0.81 0.05 0.75 0.77 0.02 0.00 0.00 177.57 179.97 3kee h SER 133 N 0.25 0.02 1.30 0.57 4.64 -1.92 -1.15 113.55 117.26 3kee h SER 133 Ca 0.50 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.74 3kee h SER 133 Cb 0.95 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.03 3kee h SER 133 CO -0.59 0.01 -0.73 0.22 -0.87 0.00 0.00 176.83 174.86 3kee h TYR 134 N 0.02 0.00 0.00 4.77 3.20 -1.25 -3.30 116.97 120.41 3kee h TYR 134 Ca 0.50 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.37 3kee h TYR 134 Cb 1.98 0.00 0.00 0.00 1.54 0.00 0.00 36.73 40.25 3kee h TYR 134 CO -0.00 0.36 -1.21 1.28 -1.64 0.00 0.00 178.16 176.96 3kee n LEU 135 N -3.04 0.59 -4.67 2.82 7.99 -0.65 -4.93 117.00 115.12 3kee n LEU 135 Ca -0.01 -0.15 -0.42 0.00 -0.01 0.00 0.00 56.01 55.42 3kee n LEU 135 Cb 0.70 -0.05 -0.03 0.00 -0.11 0.00 0.00 43.42 43.93 3kee n LEU 135 CO 0.40 0.09 1.57 0.29 -1.51 0.00 0.00 177.39 178.23 3kee n LYS 136 N -1.89 2.85 -0.06 3.23 4.76 -0.53 -2.30 118.16 124.22 3kee n LYS 136 Ca 0.01 1.04 0.00 0.00 -2.87 0.00 0.00 58.31 56.49 3kee n LYS 136 Cb 0.43 -2.98 0.00 0.00 -1.84 0.00 0.00 35.03 30.64 3kee n LYS 136 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3kee n GLY 137 N 4.46 0.80 0.39 0.72 0.00 -1.26 -4.94 105.19 105.36 3kee n GLY 137 Ca 0.19 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.26 3kee n GLY 137 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3kee n SER 138 N 0.00 1.91 -4.70 1.61 7.64 -0.97 -3.79 113.62 115.32 3kee n SER 138 Ca 0.00 -1.47 -0.43 0.00 1.01 0.00 0.00 58.87 57.98 3kee n SER 138 Cb 0.00 -0.03 -0.02 0.00 -1.01 0.00 0.00 64.21 63.16 3kee n SER 138 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 3kee n SER 139 N 0.50 2.95 0.00 6.43 3.41 -1.26 -0.96 113.62 124.69 3kee n SER 139 Ca 0.06 1.17 0.00 0.00 -0.26 0.00 0.00 58.87 59.84 3kee n SER 139 Cb 0.25 -1.48 0.00 0.00 -0.26 0.00 0.00 64.21 62.72 3kee n SER 139 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kee n GLY 140 N 1.56 1.05 3.84 5.00 0.00 0.18 -1.23 105.19 115.59 3kee n GLY 140 Ca 0.08 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.78 3kee n GLY 140 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3kee s GLY 141 N -1.75 1.98 0.46 -0.02 0.00 -0.13 -2.89 107.32 104.97 3kee s GLY 141 Ca 0.00 0.16 -0.11 0.00 0.00 0.00 0.00 44.72 44.77 3kee s GLY 141 CO 0.00 0.44 0.84 2.56 0.00 0.00 0.00 173.10 176.94 3kee s PRO 142 N -4.34 3.75 -0.15 2.90 0.04 -1.26 -0.50 135.00 135.45 3kee s PRO 142 Ca 0.59 0.55 -0.03 0.00 0.04 0.00 0.00 61.00 62.15 3kee s PRO 142 Cb -0.11 -2.30 -0.03 0.00 0.04 0.00 0.00 34.50 32.10 3kee s PRO 142 CO 0.38 -0.17 -0.05 -0.51 0.04 0.00 0.00 177.00 176.69 3kee s LEU 143 N -4.18 3.18 0.07 -3.56 1.02 -0.34 -1.42 118.68 113.45 3kee s LEU 143 Ca 0.53 -0.16 0.07 0.00 0.02 0.00 0.00 54.13 54.59 3kee s LEU 143 Cb -0.10 -1.76 -0.04 0.00 0.02 0.00 0.00 46.19 44.31 3kee s LEU 143 CO 0.36 0.17 -0.16 -0.76 0.02 0.00 0.00 176.35 175.97 3kee s LEU 144 N 0.38 2.74 0.50 1.79 1.02 -0.23 0.54 118.68 125.42 3kee s LEU 144 Ca -0.05 -0.44 0.03 0.00 0.02 0.00 0.00 54.13 53.69 3kee s LEU 144 Cb -0.14 -1.60 0.02 0.00 0.02 0.00 0.00 46.19 44.49 3kee s LEU 144 CO 0.03 0.22 0.70 0.00 0.02 0.00 0.00 176.35 177.32 3kee h PRO 146 N 0.28 0.00 -0.01 0.00 0.11 -1.92 0.82 132.00 131.28 3kee h PRO 146 Ca -0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.69 3kee h PRO 146 Cb 1.29 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.40 3kee h PRO 146 CO 0.51 0.00 0.00 0.43 -0.21 0.00 0.00 178.00 178.73 3kee n SER 147 N -3.19 0.16 -1.34 -2.05 7.64 -1.26 -4.93 113.62 108.65 3kee n SER 147 Ca -0.02 -1.39 -0.13 0.00 1.01 0.00 0.00 58.87 58.34 3kee n SER 147 Cb 0.16 -0.01 -0.02 0.00 -1.01 0.00 0.00 64.21 63.34 3kee n SER 147 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3kee n GLY 148 N 0.85 0.21 3.92 0.23 0.00 0.29 -5.03 105.19 105.65 3kee n GLY 148 Ca 0.16 -0.37 -0.26 0.00 0.00 0.00 0.00 46.02 45.55 3kee n GLY 148 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kee s HIS 149 N -2.60 3.53 -0.20 1.61 3.76 -1.26 -4.78 115.29 115.36 3kee s HIS 149 Ca 0.00 0.60 -0.29 0.00 -0.15 0.00 0.00 55.06 55.22 3kee s HIS 149 Cb 0.00 -2.12 -0.00 0.00 1.11 0.00 0.00 32.58 31.57 3kee s HIS 149 CO 0.00 -0.10 1.14 0.00 -0.85 0.00 0.00 174.74 174.93 3kee s ALA 150 N -2.55 3.67 -0.17 -1.40 0.00 -0.70 -1.73 121.76 118.87 3kee s ALA 150 Ca 0.44 0.32 0.19 0.00 0.00 0.00 0.00 51.96 52.90 3kee s ALA 150 Cb -0.10 -3.58 -0.06 0.00 0.00 0.00 0.00 23.12 19.38 3kee s ALA 150 CO 0.41 -1.09 0.98 0.28 0.00 0.00 0.00 175.76 176.33 3kee h VAL 151 N 5.46 0.34 0.00 0.00 2.07 -0.24 -0.72 116.25 123.16 3kee h VAL 151 Ca -0.23 -1.63 0.00 0.00 0.82 0.00 0.00 66.70 65.66 3kee h VAL 151 Cb 1.08 1.88 0.00 0.00 -1.52 0.00 0.00 31.29 32.73 3kee h VAL 151 CO 0.97 0.19 0.00 0.61 0.02 0.00 0.00 177.57 179.36 3kee n GLY 152 N 1.30 -2.39 3.24 2.17 0.00 -1.22 -1.27 105.19 107.01 3kee n GLY 152 Ca -0.05 -1.24 -0.29 0.00 0.00 0.00 0.00 46.02 44.45 3kee n GLY 152 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3kee s ILE 153 N -2.06 1.79 -0.10 -0.61 -4.36 0.32 -1.20 121.20 114.99 3kee s ILE 153 Ca 0.00 -0.95 -0.36 0.00 -0.26 0.00 0.00 60.65 59.08 3kee s ILE 153 Cb 0.00 -1.50 -0.13 0.00 1.25 0.00 0.00 42.46 42.08 3kee s ILE 153 CO 0.00 0.50 1.77 0.33 0.24 0.00 0.00 174.94 177.78 3kee n PHE 154 N 2.73 2.19 -0.04 1.37 7.35 0.35 0.32 117.46 131.72 3kee n PHE 154 Ca -0.16 0.22 -0.09 0.00 -0.76 0.00 0.00 57.45 56.65 3kee n PHE 154 Cb 0.52 -2.57 -0.03 0.00 0.35 0.00 0.00 39.48 37.75 3kee n PHE 154 CO 0.00 0.00 0.00 -2.13 -0.76 0.00 0.00 176.76 173.87 3kee n ARG 155 N 5.59 0.20 -3.81 -4.13 0.63 -0.26 0.49 116.66 115.37 3kee n ARG 155 Ca 0.23 0.09 -0.10 0.00 -0.92 0.00 0.00 57.85 57.15 3kee n ARG 155 Cb 0.24 -0.84 -0.07 0.00 0.45 0.00 0.00 32.46 32.24 3kee n ARG 155 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3kee s ALA 156 N -2.20 -0.41 0.12 5.13 0.00 -1.09 -4.93 121.76 118.37 3kee s ALA 156 Ca -0.13 -0.39 0.08 0.00 0.00 0.00 0.00 51.96 51.52 3kee s ALA 156 Cb 0.05 0.46 -0.04 0.00 0.00 0.00 0.00 23.12 23.58 3kee s ALA 156 CO 0.17 -0.49 -0.14 0.00 0.00 0.00 0.00 175.76 175.30 3kee s ALA 157 N -3.44 2.81 -0.28 0.00 0.00 -1.26 -0.31 121.76 119.27 3kee s ALA 157 Ca 0.02 -1.32 -0.11 0.00 0.00 0.00 0.00 51.96 50.55 3kee s ALA 157 Cb 0.03 -0.75 -0.05 0.00 0.00 0.00 0.00 23.12 22.35 3kee s ALA 157 CO -0.09 0.61 0.18 0.08 0.00 0.00 0.00 175.76 176.54 3kee s VAL 158 N -1.21 5.18 -0.04 0.00 1.01 -0.29 -4.93 120.40 120.13 3kee s VAL 158 Ca 0.20 0.11 0.05 0.00 0.00 0.00 0.00 61.98 62.34 3kee s VAL 158 Cb -0.11 -3.47 -0.01 0.00 0.00 0.00 0.00 36.38 32.79 3kee s VAL 158 CO 0.12 0.25 -0.19 0.00 0.00 0.00 0.00 175.10 175.28 3kee s THR 160 N -0.08 3.47 -0.29 0.00 2.01 -0.67 -4.76 115.64 115.31 3kee s THR 160 Ca -0.02 -2.63 0.00 0.00 0.31 0.00 0.00 61.69 59.35 3kee s THR 160 Cb -0.11 -3.31 0.00 0.00 0.01 0.00 0.00 72.50 69.09 3kee s THR 160 CO 0.02 -0.80 0.00 0.54 -0.69 0.00 0.00 174.62 173.69 3kee n ARG 161 N 3.89 -0.21 0.00 4.92 5.12 -1.26 -3.25 116.66 125.87 3kee n ARG 161 Ca 0.04 0.46 0.00 0.00 -1.93 0.00 0.00 57.85 56.42 3kee n ARG 161 Cb 0.39 -4.10 0.00 0.00 -1.16 0.00 0.00 32.46 27.59 3kee n ARG 161 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3kee n GLY 162 N -2.14 2.41 3.70 -0.13 0.00 -1.26 -5.08 105.19 102.69 3kee n GLY 162 Ca -0.03 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.63 3kee n GLY 162 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kee s VAL 163 N -2.24 5.33 0.14 1.61 -7.23 -1.20 -1.56 120.40 115.25 3kee s VAL 163 Ca 0.00 0.36 -0.30 0.00 -1.81 0.00 0.00 61.98 60.23 3kee s VAL 163 Cb 0.00 -3.56 -0.07 0.00 0.56 0.00 0.00 36.38 33.30 3kee s VAL 163 CO 0.00 0.36 1.25 0.00 -0.31 0.00 0.00 175.10 176.40 3kee s ALA 164 N 0.79 3.46 -0.08 1.32 0.00 0.54 -1.67 121.76 126.12 3kee s ALA 164 Ca 0.12 0.97 0.07 0.00 0.00 0.00 0.00 51.96 53.12 3kee s ALA 164 Cb -0.13 -3.45 -0.10 0.00 0.00 0.00 0.00 23.12 19.44 3kee s ALA 164 CO 0.03 -0.45 0.03 1.63 0.00 0.00 0.00 175.76 177.00 3kee n LYS 165 N 3.12 2.62 -4.07 0.00 5.02 0.68 -1.82 118.16 123.70 3kee n LYS 165 Ca 0.07 -0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.25 3kee n LYS 165 Cb 0.44 -1.21 -0.08 0.00 -0.02 0.00 0.00 35.03 34.17 3kee n LYS 165 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kee s ALA 166 N -2.20 0.39 0.02 7.82 0.00 -1.16 -0.67 121.76 125.97 3kee s ALA 166 Ca -0.04 -1.21 0.06 0.00 0.00 0.00 0.00 51.96 50.77 3kee s ALA 166 Cb 0.02 1.10 -0.02 0.00 0.00 0.00 0.00 23.12 24.22 3kee s ALA 166 CO 0.33 -0.68 -0.17 0.14 0.00 0.00 0.00 175.76 175.39 3kee s VAL 167 N -4.05 1.32 0.00 0.00 -7.23 0.84 -1.13 120.40 110.14 3kee s VAL 167 Ca 0.27 -0.95 -0.00 0.00 -1.81 0.00 0.00 61.98 59.48 3kee s VAL 167 Cb 0.04 -1.15 -0.04 0.00 0.56 0.00 0.00 36.38 35.79 3kee s VAL 167 CO 0.07 0.17 0.09 -0.62 -0.31 0.00 0.00 175.10 174.50 3kee s ASP 168 N -0.91 5.75 0.04 4.85 2.15 0.57 -2.18 116.67 126.94 3kee s ASP 168 Ca 0.05 0.16 -0.13 0.00 0.43 0.00 0.00 52.55 53.06 3kee s ASP 168 Cb -0.08 -1.67 0.02 0.00 -0.30 0.00 0.00 42.92 40.90 3kee s ASP 168 CO 0.01 0.26 0.28 0.72 -0.17 0.00 0.00 175.17 176.27 3kee s PHE 169 N -1.22 -0.07 -0.24 -5.34 -0.12 -1.06 -1.11 117.98 108.82 3kee s PHE 169 Ca 0.24 -0.05 -0.29 0.00 -0.05 0.00 0.00 56.93 56.77 3kee s PHE 169 Cb -0.12 0.06 0.00 0.00 -0.63 0.00 0.00 43.02 42.34 3kee s PHE 169 CO 0.15 -0.47 1.13 0.08 -0.05 0.00 0.00 175.22 176.06 3kee s VAL 170 N -2.39 4.49 0.48 -2.49 1.01 0.15 -4.72 120.40 116.93 3kee s VAL 170 Ca -0.06 1.77 -0.23 0.00 0.00 0.00 0.00 61.98 63.46 3kee s VAL 170 Cb -0.02 -4.24 -0.07 0.00 0.00 0.00 0.00 36.38 32.06 3kee s VAL 170 CO -0.02 -0.27 1.20 -2.16 0.00 0.00 0.00 175.10 173.84 3kee s PRO 171 N 3.47 3.63 0.51 2.72 0.04 -1.26 -0.52 135.00 143.60 3kee s PRO 171 Ca 0.48 1.84 0.29 0.00 0.04 0.00 0.00 61.00 63.65 3kee s PRO 171 Cb -0.16 -2.36 1.35 0.00 0.04 0.00 0.00 34.50 33.37 3kee s PRO 171 CO 0.12 -0.68 2.00 -0.24 0.04 0.00 0.00 177.00 178.25 3kee h VAL 172 N 1.77 0.41 -0.05 -0.36 3.04 -1.50 -2.57 116.25 116.99 3kee h VAL 172 Ca -0.50 -0.67 -0.06 0.00 -1.01 0.00 0.00 66.70 64.46 3kee h VAL 172 Cb 1.26 1.48 -0.01 0.00 -2.01 0.00 0.00 31.29 32.01 3kee h VAL 172 CO 0.59 0.12 -0.26 1.05 -1.01 0.00 0.00 177.57 178.06 3kee h GLU 173 N 0.00 0.09 0.00 4.17 9.09 -1.92 -1.69 114.58 124.32 3kee h GLU 173 Ca -0.00 -0.03 -0.07 0.00 0.05 0.00 0.00 59.36 59.32 3kee h GLU 173 Cb 0.47 -0.01 -0.01 0.00 -1.65 0.00 0.00 28.75 27.55 3kee h GLU 173 CO 0.02 0.35 -0.71 0.66 0.05 0.00 0.00 179.01 179.38 3kee h SER 174 N 0.08 0.00 -0.39 3.06 4.64 -1.85 -0.06 113.55 119.02 3kee h SER 174 Ca 0.01 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.25 3kee h SER 174 Cb 0.51 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.58 3kee h SER 174 CO 0.04 0.27 -0.05 0.24 -0.87 0.00 0.00 176.83 176.45 3kee h MET 175 N 0.00 0.81 -0.16 4.77 2.86 -1.24 -2.18 114.93 119.79 3kee h MET 175 Ca -0.04 -0.24 -0.11 0.00 -2.06 0.00 0.00 59.70 57.25 3kee h MET 175 Cb 1.23 -0.08 0.00 0.00 0.06 0.00 0.00 31.60 32.81 3kee h MET 175 CO 0.03 0.85 -0.31 0.93 1.06 0.00 0.00 176.91 179.47 3kee h GLU 176 N 0.75 0.50 -0.25 1.72 5.08 -1.10 -2.92 114.58 118.36 3kee h GLU 176 Ca 0.14 -0.32 0.06 0.00 -1.00 0.00 0.00 59.36 58.24 3kee h GLU 176 Cb 0.52 0.04 -0.07 0.00 0.50 0.00 0.00 28.75 29.74 3kee h GLU 176 CO 0.03 0.92 -0.29 1.15 -1.00 0.00 0.00 179.01 179.82 3kee h THR 177 N 0.13 0.31 0.00 1.13 2.02 -1.03 -1.39 112.91 114.08 3kee h THR 177 Ca 0.01 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.18 3kee h THR 177 Cb 0.90 0.31 -0.00 0.00 -1.74 0.00 0.00 68.15 67.62 3kee h THR 177 CO 0.07 0.00 -0.03 0.71 0.37 0.00 0.00 175.52 176.64 3kee h THR 178 N -0.30 0.13 0.00 3.16 1.35 -1.39 1.18 112.91 117.04 3kee h THR 178 Ca 0.13 -0.30 0.00 0.00 -0.55 0.00 0.00 66.41 65.70 3kee h THR 178 Cb 0.51 1.25 0.00 0.00 -1.73 0.00 0.00 68.15 68.19 3kee h THR 178 CO -0.42 0.03 0.00 0.23 -0.25 0.00 0.00 175.52 175.11 3kee n MET 179 N -3.21 0.72 -0.30 4.72 2.00 -0.53 -5.04 117.12 115.48 3kee n MET 179 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.69 3kee n MET 179 Cb 0.19 -1.09 0.00 0.00 0.00 0.00 0.00 33.22 32.32 3kee n MET 179 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 175.97 173.84