#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mel s ARG 3 N 0.00 1.23 -0.02 4.33 0.52 -1.26 -1.76 118.95 121.99 3mel s ARG 3 Ca 0.00 -0.73 0.07 0.00 -0.52 0.00 0.00 55.73 54.55 3mel s ARG 3 Cb 0.00 -1.24 -0.02 0.00 0.52 0.00 0.00 34.95 34.21 3mel s ARG 3 CO 0.00 0.33 -0.23 0.08 0.02 0.00 0.00 175.30 175.50 3mel s VAL 4 N -0.63 1.81 -0.18 3.52 1.01 -1.04 -1.37 120.40 123.52 3mel s VAL 4 Ca 0.05 -0.98 -0.02 0.00 0.00 0.00 0.00 61.98 61.03 3mel s VAL 4 Cb -0.07 -1.50 -0.01 0.00 0.00 0.00 0.00 36.38 34.79 3mel s VAL 4 CO 0.01 0.51 -0.08 -0.22 0.00 0.00 0.00 175.10 175.32 3mel s LEU 5 N -0.51 2.83 -0.06 3.92 2.96 -0.74 -1.41 118.68 125.67 3mel s LEU 5 Ca 0.08 -0.36 0.02 0.00 -0.22 0.00 0.00 54.13 53.65 3mel s LEU 5 Cb -0.09 -1.69 -0.03 0.00 0.50 0.00 0.00 46.19 44.89 3mel s LEU 5 CO -0.01 0.06 -0.10 -0.76 -1.32 0.00 0.00 176.35 174.22 3mel s LEU 6 N 0.97 2.97 -0.30 -0.68 1.02 0.56 -0.60 118.68 122.63 3mel s LEU 6 Ca -0.01 -0.10 0.01 0.00 0.02 0.00 0.00 54.13 54.05 3mel s LEU 6 Cb -0.15 -1.63 0.09 0.00 0.02 0.00 0.00 46.19 44.52 3mel s LEU 6 CO -0.00 0.35 0.03 -0.69 0.02 0.00 0.00 176.35 176.06 3mel s VAL 7 N -0.75 1.60 0.74 -1.59 1.01 0.63 -1.27 120.40 120.76 3mel s VAL 7 Ca 0.11 -1.70 -0.12 0.00 0.00 0.00 0.00 61.98 60.27 3mel s VAL 7 Cb -0.11 -2.09 0.18 0.00 0.00 0.00 0.00 36.38 34.36 3mel s VAL 7 CO 0.01 -0.48 0.75 0.00 0.00 0.00 0.00 175.10 175.39 3mel n ALA 8 N 4.57 -1.81 0.69 5.51 0.00 -0.36 -0.62 120.51 128.49 3mel n ALA 8 Ca -0.03 -1.07 0.06 0.00 0.00 0.00 0.00 53.44 52.40 3mel n ALA 8 Cb 0.43 -0.07 0.17 0.00 0.00 0.00 0.00 19.45 19.98 3mel n ALA 8 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3mel n GLY 9 N -1.66 0.99 3.53 0.00 0.00 -1.21 -3.75 105.19 103.08 3mel n GLY 9 Ca 0.10 -0.41 -0.31 0.00 0.00 0.00 0.00 46.02 45.40 3mel n GLY 9 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3mel n GLY 10 N 0.97 -1.31 3.70 -0.02 0.00 0.82 -4.78 105.19 104.57 3mel n GLY 10 Ca 0.13 -0.84 -0.42 0.00 0.00 0.00 0.00 46.02 44.89 3mel n GLY 10 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3mel s ASN 11 N -2.38 6.68 0.59 1.61 2.47 -1.26 -4.88 114.94 117.78 3mel s ASN 11 Ca 0.64 2.41 0.38 0.00 0.42 0.00 0.00 52.86 56.72 3mel s ASN 11 Cb -0.22 -2.57 2.09 0.00 -1.45 0.00 0.00 41.25 39.10 3mel s ASN 11 CO 0.62 -0.80 2.18 -0.65 -3.72 0.00 0.00 177.10 174.73 3mel h PRO 12 N 7.69 0.00 -0.08 0.43 0.11 -1.96 -2.00 132.00 136.20 3mel h PRO 12 Ca -0.42 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.72 3mel h PRO 12 Cb 1.20 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 3mel h PRO 12 CO 0.91 0.00 0.09 0.77 -0.21 0.00 0.00 178.00 179.57 3mel h SER 13 N 0.00 0.00 -0.53 -2.05 0.02 -2.01 -1.13 113.55 107.85 3mel h SER 13 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3mel h SER 13 Cb 0.06 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.60 3mel h SER 13 CO 0.00 0.00 0.00 0.47 -1.14 0.00 0.00 176.83 176.16 3mel n ASP 14 N -3.79 4.12 -4.76 3.07 8.00 -0.75 -4.90 116.55 117.55 3mel n ASP 14 Ca -0.01 -2.38 -0.34 0.00 0.71 0.00 0.00 54.79 52.77 3mel n ASP 14 Cb 0.19 -0.48 0.05 0.00 -0.02 0.00 0.00 41.12 40.86 3mel n ASP 14 CO 0.00 0.00 0.00 0.26 -0.39 0.00 0.00 177.20 177.07 3mel s TRP 15 N -1.71 2.48 0.86 1.24 0.51 -0.43 0.13 118.94 122.02 3mel s TRP 15 Ca 0.43 1.56 -0.12 0.00 -2.12 0.00 0.00 56.10 55.85 3mel s TRP 15 Cb 0.27 -3.27 0.11 0.00 -0.81 0.00 0.00 33.47 29.77 3mel s TRP 15 CO 0.21 -1.92 1.10 -2.14 -0.51 0.00 0.00 176.95 173.69 3mel s PRO 16 N -3.90 1.54 0.05 4.98 0.02 -1.26 -3.30 135.00 133.14 3mel s PRO 16 Ca 0.70 0.62 -0.31 0.00 0.02 0.00 0.00 61.00 62.04 3mel s PRO 16 Cb -0.24 -1.86 -0.08 0.00 0.02 0.00 0.00 34.50 32.35 3mel s PRO 16 CO 0.40 -2.00 1.64 0.99 -0.33 0.00 0.00 177.00 177.70 3mel s THR 17 N -3.10 3.13 -0.10 0.99 2.01 -1.26 -4.92 115.64 112.39 3mel s THR 17 Ca 0.62 0.54 -0.02 0.00 0.31 0.00 0.00 61.69 63.14 3mel s THR 17 Cb -0.16 -3.35 -0.03 0.00 0.01 0.00 0.00 72.50 68.97 3mel s THR 17 CO 0.55 -0.01 -0.01 -0.51 -0.69 0.00 0.00 174.62 173.95 3mel s ILE 18 N 2.75 4.19 -0.28 1.82 2.07 -1.26 -5.10 121.20 125.39 3mel s ILE 18 Ca 0.73 -0.28 -0.03 0.00 -1.41 0.00 0.00 60.65 59.66 3mel s ILE 18 Cb -0.39 -2.78 0.03 0.00 0.13 0.00 0.00 42.46 39.46 3mel s ILE 18 CO 0.32 0.57 -0.00 -1.61 -1.91 0.00 0.00 174.94 172.31 3mel s GLU 19 N -0.56 2.75 0.21 3.50 8.01 -1.26 -5.03 118.70 126.32 3mel s GLU 19 Ca 0.09 -1.05 -0.06 0.00 0.01 0.00 0.00 54.97 53.96 3mel s GLU 19 Cb -0.12 -3.16 0.17 0.00 -4.31 0.00 0.00 34.13 26.71 3mel s GLU 19 CO 0.02 -0.49 1.66 -1.35 0.01 0.00 0.00 175.26 175.11 3mel h PRO 20 N 8.07 0.90 -1.23 0.39 0.11 -1.99 -2.72 132.00 135.53 3mel h PRO 20 Ca -0.28 -0.31 0.39 0.00 0.11 0.00 0.00 66.00 65.91 3mel h PRO 20 Cb 1.10 -0.07 -0.12 0.00 0.11 0.00 0.00 31.00 32.01 3mel h PRO 20 CO 0.57 0.95 0.79 0.00 -0.21 0.00 0.00 178.00 180.10 3mel h ALA 21 N 1.08 2.57 0.00 -0.75 0.00 -2.05 0.29 119.26 120.41 3mel h ALA 21 Ca 0.13 0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 3mel h ALA 21 Cb 0.61 0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.57 3mel h ALA 21 CO 0.04 -1.16 -0.07 1.79 0.00 0.00 0.00 179.25 179.85 3mel h THR 22 N 0.16 0.17 -2.69 0.00 1.35 -1.91 -3.43 112.91 106.56 3mel h THR 22 Ca 0.77 -0.77 -0.67 0.00 -0.55 0.00 0.00 66.41 65.18 3mel h THR 22 Cb 2.29 1.66 -0.07 0.00 -1.73 0.00 0.00 68.15 70.30 3mel h THR 22 CO -0.41 0.07 -0.49 -0.31 -0.25 0.00 0.00 175.52 174.13 3mel s TYR 23 N -3.59 3.58 -1.96 4.73 2.02 0.09 -4.33 117.35 117.88 3mel s TYR 23 Ca 0.02 0.50 0.17 0.00 -0.37 0.00 0.00 57.07 57.39 3mel s TYR 23 Cb 0.09 -1.92 0.26 0.00 -0.40 0.00 0.00 41.96 39.98 3mel s TYR 23 CO 0.59 0.72 1.18 -0.25 -1.57 0.00 0.00 175.55 176.22 3mel n ASP 24 N 1.89 2.82 -3.61 2.29 8.00 -0.47 -4.96 116.55 122.51 3mel n ASP 24 Ca -0.19 -1.83 -0.02 0.00 0.71 0.00 0.00 54.79 53.47 3mel n ASP 24 Cb 0.55 -0.13 -0.06 0.00 -0.02 0.00 0.00 41.12 41.46 3mel n ASP 24 CO 0.00 0.00 0.00 -0.47 -0.39 0.00 0.00 177.20 176.34 3mel s TYR 25 N -1.31 -0.57 -0.13 1.24 5.04 -1.25 -5.04 117.35 115.32 3mel s TYR 25 Ca 0.26 1.11 0.01 0.00 -2.44 0.00 0.00 57.07 56.00 3mel s TYR 25 Cb 0.16 0.34 -0.01 0.00 0.35 0.00 0.00 41.96 42.80 3mel s TYR 25 CO 0.23 -0.28 -0.15 -0.06 -1.34 0.00 0.00 175.55 173.95 3mel s PHE 26 N 1.50 2.77 -0.16 4.97 0.08 -1.26 -1.80 117.98 124.07 3mel s PHE 26 Ca -0.08 -0.81 0.01 0.00 0.12 0.00 0.00 56.93 56.18 3mel s PHE 26 Cb -0.04 -1.84 0.02 0.00 -0.57 0.00 0.00 43.02 40.59 3mel s PHE 26 CO -0.15 -0.31 -0.20 0.08 -0.10 0.00 0.00 175.22 174.54 3mel s VAL 27 N 0.48 2.02 0.01 -0.44 1.01 0.23 -1.18 120.40 122.53 3mel s VAL 27 Ca -0.11 -0.93 -0.09 0.00 0.00 0.00 0.00 61.98 60.86 3mel s VAL 27 Cb -0.16 -1.81 -0.05 0.00 0.00 0.00 0.00 36.38 34.35 3mel s VAL 27 CO 0.05 0.54 0.31 -0.83 0.00 0.00 0.00 175.10 175.16 3mel s GLY 28 N 1.14 2.30 -0.22 4.51 0.00 0.88 -0.27 107.32 115.67 3mel s GLY 28 Ca 0.01 -0.47 0.02 0.00 0.00 0.00 0.00 44.72 44.28 3mel s GLY 28 CO -0.09 -0.23 -0.12 -0.42 0.00 0.00 0.00 173.10 172.24 3mel s ILE 29 N -1.25 1.90 0.00 0.90 1.01 0.21 -1.42 121.20 122.55 3mel s ILE 29 Ca 0.27 -1.24 0.00 0.00 0.00 0.00 0.00 60.65 59.68 3mel s ILE 29 Cb -0.14 -1.95 0.00 0.00 0.01 0.00 0.00 42.46 40.38 3mel s ILE 29 CO 0.15 0.15 0.00 0.47 0.00 0.00 0.00 174.94 175.70 3mel n ASP 30 N 4.58 0.00 0.13 3.58 9.92 0.15 -0.10 116.55 134.82 3mel n ASP 30 Ca -0.15 0.00 0.12 0.00 -0.53 0.00 0.00 54.79 54.22 3mel n ASP 30 Cb 0.45 0.00 0.50 0.00 -0.64 0.00 0.00 41.12 41.44 3mel n ASP 30 CO 0.00 0.00 0.00 -1.14 0.13 0.00 0.00 177.20 176.19 3mel n ARG 31 N 14.00 0.18 0.27 -1.24 0.63 -1.26 -1.42 116.66 127.82 3mel n ARG 31 Ca 0.00 0.46 0.14 0.00 -0.92 0.00 0.00 57.85 57.53 3mel n ARG 31 Cb 0.00 -1.88 0.74 0.00 0.45 0.00 0.00 32.46 31.77 3mel n ARG 31 CO 0.00 0.00 0.00 0.78 -2.51 0.00 0.00 177.63 175.90 3mel h GLY 32 N 1.91 0.00 0.88 5.14 0.00 -0.59 -2.50 103.07 107.90 3mel h GLY 32 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 47.33 47.36 3mel h GLY 32 CO 0.00 0.00 0.50 0.00 0.00 0.00 0.00 176.54 177.04 3mel h LEU 34 N 0.97 0.92 -1.18 0.00 3.38 -1.63 -3.07 115.31 114.70 3mel h LEU 34 Ca 0.31 -0.47 0.03 0.00 0.09 0.00 0.00 57.88 57.85 3mel h LEU 34 Cb 0.01 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.45 3mel h LEU 34 CO -0.11 1.25 0.56 0.45 0.09 0.00 0.00 178.44 180.69 3mel h HIS 35 N 0.66 1.03 -0.21 1.13 3.86 -1.35 0.89 115.15 121.16 3mel h HIS 35 Ca 0.03 0.03 -0.00 0.00 -1.16 0.00 0.00 60.37 59.26 3mel h HIS 35 Cb 1.09 -0.35 -0.01 0.00 1.06 0.00 0.00 27.41 29.20 3mel h HIS 35 CO 0.06 0.60 0.12 -0.07 0.86 0.00 0.00 177.93 179.50 3mel h LEU 36 N 1.07 0.27 -0.42 2.43 3.38 -1.40 -2.91 115.31 117.74 3mel h LEU 36 Ca 0.34 -0.09 -0.18 0.00 0.09 0.00 0.00 57.88 58.04 3mel h LEU 36 Cb 0.02 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 3mel h LEU 36 CO -0.10 0.28 -0.70 -0.07 0.09 0.00 0.00 178.44 177.93 3mel h LEU 37 N 0.24 0.51 0.00 1.67 3.38 -1.27 -1.08 115.31 118.75 3mel h LEU 37 Ca 0.08 -0.32 0.00 0.00 0.09 0.00 0.00 57.88 57.72 3mel h LEU 37 Cb 0.07 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.67 3mel h LEU 37 CO -0.01 1.06 0.00 -1.84 0.09 0.00 0.00 178.44 177.73 3mel n GLU 38 N -3.86 0.64 -0.34 1.13 0.28 0.24 -1.52 120.64 117.22 3mel n GLU 38 Ca -0.04 0.02 0.09 0.00 -0.16 0.00 0.00 57.16 57.07 3mel n GLU 38 Cb 0.69 -1.50 0.22 0.00 1.43 0.00 0.00 31.44 32.28 3mel n GLU 38 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3mel n ALA 39 N -1.11 2.77 -2.17 -1.84 0.00 -0.91 -4.96 120.51 112.29 3mel n ALA 39 Ca 0.17 -2.33 -0.17 0.00 0.00 0.00 0.00 53.44 51.11 3mel n ALA 39 Cb 0.13 -0.61 -0.02 0.00 0.00 0.00 0.00 19.45 18.95 3mel n ALA 39 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 3mel n ASP 40 N -0.70 -4.79 -4.91 0.00 -0.08 -0.57 -4.96 116.55 100.54 3mel n ASP 40 Ca 0.19 0.17 -0.20 0.00 -1.51 0.00 0.00 54.79 53.44 3mel n ASP 40 Cb 0.80 -4.10 -0.02 0.00 2.34 0.00 0.00 41.12 40.14 3mel n ASP 40 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 3mel s LEU 41 N -5.40 3.80 0.81 -2.67 1.43 -0.46 -5.02 118.68 111.17 3mel s LEU 41 Ca 0.00 -0.33 -0.11 0.00 -1.03 0.00 0.00 54.13 52.66 3mel s LEU 41 Cb 0.00 -2.47 0.08 0.00 0.03 0.00 0.00 46.19 43.83 3mel s LEU 41 CO 0.00 -0.34 1.09 -2.84 0.23 0.00 0.00 176.35 174.49 3mel s PRO 42 N -4.05 1.95 -0.20 1.29 0.02 -1.26 -4.27 135.00 128.47 3mel s PRO 42 Ca 0.41 0.98 -0.05 0.00 0.02 0.00 0.00 61.00 62.36 3mel s PRO 42 Cb -0.08 -1.88 0.07 0.00 0.02 0.00 0.00 34.50 32.64 3mel s PRO 42 CO 0.28 -1.81 0.11 -1.17 -0.33 0.00 0.00 177.00 174.08 3mel s LEU 43 N -5.98 0.36 -0.01 -5.54 2.96 -1.26 -4.80 118.68 104.40 3mel s LEU 43 Ca 0.62 -0.74 0.09 0.00 -0.22 0.00 0.00 54.13 53.88 3mel s LEU 43 Cb -0.17 -0.23 -0.13 0.00 0.50 0.00 0.00 46.19 46.16 3mel s LEU 43 CO 0.56 -0.37 0.22 0.00 -1.32 0.00 0.00 176.35 175.45 3mel n GLN 44 N 5.28 0.94 -3.66 1.98 6.02 -0.32 -3.61 117.38 124.00 3mel n GLN 44 Ca -0.07 -0.07 -0.18 0.00 -0.01 0.00 0.00 57.00 56.67 3mel n GLN 44 Cb 0.48 -1.16 -0.16 0.00 1.02 0.00 0.00 30.24 30.41 3mel n GLN 44 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 3mel s LEU 45 N -3.41 0.00 -0.19 1.08 2.96 -1.01 -1.73 118.68 116.38 3mel s LEU 45 Ca -0.02 0.21 -0.04 0.00 -0.22 0.00 0.00 54.13 54.06 3mel s LEU 45 Cb 0.06 0.14 -0.02 0.00 0.50 0.00 0.00 46.19 46.87 3mel s LEU 45 CO 0.37 -0.25 -0.04 0.00 -1.32 0.00 0.00 176.35 175.11 3mel s ALA 46 N 2.25 2.89 0.01 5.97 0.00 0.26 -0.08 121.76 133.06 3mel s ALA 46 Ca 0.04 -1.03 0.03 0.00 0.00 0.00 0.00 51.96 51.01 3mel s ALA 46 Cb -0.12 -1.65 -0.01 0.00 0.00 0.00 0.00 23.12 21.34 3mel s ALA 46 CO -0.05 -0.16 -0.11 0.08 0.00 0.00 0.00 175.76 175.52 3mel s VAL 47 N 1.03 0.83 -5.00 0.00 1.01 -0.51 0.22 120.40 117.97 3mel s VAL 47 Ca 0.01 -0.63 0.00 0.00 0.00 0.00 0.00 61.98 61.36 3mel s VAL 47 Cb -0.15 -0.73 0.00 0.00 0.00 0.00 0.00 36.38 35.51 3mel s VAL 47 CO 0.01 0.10 0.00 0.61 0.00 0.00 0.00 175.10 175.81 3mel n GLY 48 N 2.45 0.92 0.00 4.51 0.00 -1.04 0.34 105.19 112.38 3mel n GLY 48 Ca -0.16 -1.88 0.06 0.00 0.00 0.00 0.00 46.02 44.04 3mel n GLY 48 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3mel n ASP 49 N 2.73 1.15 -1.93 1.61 5.68 -1.25 -0.07 116.55 124.48 3mel n ASP 49 Ca 0.00 -0.49 -0.20 0.00 -0.50 0.00 0.00 54.79 53.60 3mel n ASP 49 Cb 0.00 1.23 -0.05 0.00 -1.14 0.00 0.00 41.12 41.16 3mel n ASP 49 CO 0.00 0.00 0.00 0.49 -1.33 0.00 0.00 177.20 176.36 3mel n PHE 50 N -1.55 -0.48 0.26 2.11 3.72 -1.26 -4.83 117.46 115.42 3mel n PHE 50 Ca 0.01 0.00 0.15 0.00 -0.05 0.00 0.00 57.45 57.55 3mel n PHE 50 Cb 0.25 -3.63 0.62 0.00 -0.94 0.00 0.00 39.48 35.78 3mel n PHE 50 CO 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 176.76 177.09 3mel h ASP 51 N 0.00 0.00 1.07 4.37 3.04 -1.96 -1.81 116.42 121.14 3mel h ASP 51 Ca -0.45 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.34 3mel h ASP 51 Cb 1.34 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.63 3mel h ASP 51 CO 0.59 0.08 0.00 0.77 -2.04 0.00 0.00 179.24 178.64 3mel h SER 52 N 0.00 0.00 -3.06 4.15 4.64 -2.00 -3.45 113.55 113.82 3mel h SER 52 Ca -0.00 0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.72 3mel h SER 52 Cb 0.57 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.62 3mel h SER 52 CO 0.01 0.00 -0.25 -0.76 -0.87 0.00 0.00 176.83 174.96 3mel s LEU 53 N -4.70 4.38 0.87 5.97 1.02 -0.68 -5.03 118.68 120.50 3mel s LEU 53 Ca 0.06 0.82 -0.11 0.00 0.02 0.00 0.00 54.13 54.93 3mel s LEU 53 Cb 0.10 -2.85 0.11 0.00 0.02 0.00 0.00 46.19 43.58 3mel s LEU 53 CO 0.49 0.22 1.11 -0.94 0.02 0.00 0.00 176.35 177.24 3mel s SER 54 N -1.57 3.56 0.49 2.29 1.04 -1.26 -4.81 113.70 113.45 3mel s SER 54 Ca 0.30 1.87 0.17 0.00 0.48 0.00 0.00 55.95 58.77 3mel s SER 54 Cb -0.15 -2.46 1.21 0.00 0.10 0.00 0.00 66.02 64.72 3mel s SER 54 CO 0.16 -2.64 2.08 0.03 0.98 0.00 0.00 173.24 173.86 3mel h ARG 55 N -1.55 0.00 0.15 4.02 3.08 -1.98 -1.24 114.38 116.87 3mel h ARG 55 Ca -0.46 0.00 -0.29 0.00 0.07 0.00 0.00 59.98 59.30 3mel h ARG 55 Cb 1.26 0.00 0.01 0.00 0.08 0.00 0.00 29.97 31.32 3mel h ARG 55 CO 0.49 0.09 -1.33 1.49 -1.07 0.00 0.00 179.97 179.64 3mel h GLU 56 N 0.00 0.33 -0.22 0.04 4.81 -2.00 -2.74 114.58 114.80 3mel h GLU 56 Ca -0.00 -0.56 -0.16 0.00 -0.13 0.00 0.00 59.36 58.51 3mel h GLU 56 Cb 0.17 0.21 -0.01 0.00 0.63 0.00 0.00 28.75 29.75 3mel h GLU 56 CO 0.01 1.26 -0.52 0.93 -0.73 0.00 0.00 179.01 179.96 3mel h GLU 57 N 0.09 0.63 0.00 1.92 5.08 -1.82 -2.77 114.58 117.71 3mel h GLU 57 Ca -0.17 -0.38 0.00 0.00 -1.00 0.00 0.00 59.36 57.81 3mel h GLU 57 Cb 2.02 0.04 0.00 0.00 0.50 0.00 0.00 28.75 31.31 3mel h GLU 57 CO 0.21 0.99 0.00 -0.92 -1.00 0.00 0.00 179.01 178.30 3mel h TYR 58 N 0.49 0.00 0.17 4.33 3.20 -1.31 -1.52 116.97 122.33 3mel h TYR 58 Ca 0.02 0.00 -0.31 0.00 3.14 0.00 0.00 58.73 61.57 3mel h TYR 58 Cb 1.07 0.00 0.03 0.00 1.54 0.00 0.00 36.73 39.37 3mel h TYR 58 CO 0.05 0.00 -1.33 1.25 -1.64 0.00 0.00 178.16 176.49 3mel h HIS 59 N 0.00 1.01 -0.16 -3.82 2.76 -1.29 -3.08 115.15 110.57 3mel h HIS 59 Ca 0.00 -0.67 -0.09 0.00 -2.20 0.00 0.00 60.37 57.41 3mel h HIS 59 Cb 0.57 -0.07 -0.01 0.00 1.55 0.00 0.00 27.41 29.45 3mel h HIS 59 CO 0.00 1.51 -0.29 0.35 -1.30 0.00 0.00 177.93 178.20 3mel h PHE 60 N 0.22 0.35 0.00 5.26 3.57 -1.19 -2.17 116.94 122.98 3mel h PHE 60 Ca -0.21 -0.07 0.00 0.00 3.53 0.00 0.00 57.97 61.21 3mel h PHE 60 Cb 2.01 -0.08 0.00 0.00 2.79 0.00 0.00 35.95 40.66 3mel h PHE 60 CO 0.12 0.58 0.00 0.28 -2.23 0.00 0.00 178.31 177.06 3mel h VAL 61 N 0.27 0.00 0.03 1.41 2.07 -1.37 -2.85 116.25 115.81 3mel h VAL 61 Ca 0.04 -0.68 -0.30 0.00 0.82 0.00 0.00 66.70 66.59 3mel h VAL 61 Cb 0.66 1.64 -0.04 0.00 -1.52 0.00 0.00 31.29 32.04 3mel h VAL 61 CO 0.05 0.00 -1.68 -0.61 0.02 0.00 0.00 177.57 175.34 3mel h GLN 62 N 0.00 0.06 -0.01 1.57 4.15 -1.31 -2.71 115.11 116.85 3mel h GLN 62 Ca 0.00 -0.09 -0.20 0.00 0.77 0.00 0.00 58.65 59.12 3mel h GLN 62 Cb 0.76 0.04 0.02 0.00 0.21 0.00 0.00 27.48 28.50 3mel h GLN 62 CO 0.00 0.68 -0.79 0.93 -1.93 0.00 0.00 178.83 177.72 3mel h GLU 63 N 0.02 0.56 -0.00 1.69 4.39 -1.48 -3.39 114.58 116.37 3mel h GLU 63 Ca -0.28 -0.58 -0.01 0.00 0.34 0.00 0.00 59.36 58.83 3mel h GLU 63 Cb 2.00 0.16 0.00 0.00 -0.10 0.00 0.00 28.75 30.81 3mel h GLU 63 CO 0.09 1.20 -0.02 1.15 -1.16 0.00 0.00 179.01 180.27 3mel h THR 64 N 0.15 1.59 -2.67 1.13 2.02 -1.63 -3.46 112.91 110.04 3mel h THR 64 Ca -0.09 -1.75 -0.46 0.00 0.77 0.00 0.00 66.41 64.88 3mel h THR 64 Cb 1.47 2.76 0.23 0.00 -1.74 0.00 0.00 68.15 70.87 3mel h THR 64 CO 0.16 0.46 -0.73 1.07 0.37 0.00 0.00 175.52 176.85 3mel n THR 65 N -4.72 0.00 0.05 3.16 5.66 -1.02 -4.88 114.28 112.53 3mel n THR 65 Ca -0.09 -0.34 0.04 0.00 -3.05 0.00 0.00 64.05 60.61 3mel n THR 65 Cb 0.37 -0.73 -0.06 0.00 -1.55 0.00 0.00 70.33 68.37 3mel n THR 65 CO 0.00 0.00 0.00 -1.84 -3.05 0.00 0.00 175.07 170.18 3mel n GLU 66 N -2.93 0.93 -4.19 1.09 0.28 -1.23 -4.93 120.64 109.65 3mel n GLU 66 Ca 0.02 -0.06 -0.24 0.00 -0.16 0.00 0.00 57.16 56.72 3mel n GLU 66 Cb 0.59 -1.13 -0.17 0.00 1.43 0.00 0.00 31.44 32.17 3mel n GLU 66 CO 0.00 0.00 0.00 0.99 -0.16 0.00 0.00 177.13 177.96 3mel s THR 67 N -2.40 0.90 -0.24 3.84 2.01 -0.70 -5.01 115.64 114.04 3mel s THR 67 Ca -0.02 -0.28 -0.07 0.00 0.31 0.00 0.00 61.69 61.63 3mel s THR 67 Cb 0.05 -0.89 -0.03 0.00 0.01 0.00 0.00 72.50 71.64 3mel s THR 67 CO 0.32 0.32 0.06 -0.22 -0.69 0.00 0.00 174.62 174.41 3mel s LEU 68 N 1.19 3.41 -0.50 4.42 2.96 -1.26 -0.57 118.68 128.32 3mel s LEU 68 Ca -0.05 -0.20 -0.04 0.00 -0.22 0.00 0.00 54.13 53.62 3mel s LEU 68 Cb -0.14 -1.91 0.13 0.00 0.50 0.00 0.00 46.19 44.78 3mel s LEU 68 CO -0.02 -0.02 0.32 -0.63 -1.32 0.00 0.00 176.35 174.68 3mel s ILE 69 N 1.50 3.57 -0.25 6.68 1.01 0.13 -4.96 121.20 128.89 3mel s ILE 69 Ca 0.06 -2.39 -0.16 0.00 0.00 0.00 0.00 60.65 58.16 3mel s ILE 69 Cb -0.15 -3.39 -0.04 0.00 0.01 0.00 0.00 42.46 38.90 3mel s ILE 69 CO 0.03 -0.78 0.41 -1.58 0.00 0.00 0.00 174.94 173.02 3mel s GLN 70 N 0.68 4.07 0.30 2.79 0.74 -1.26 -2.49 119.66 124.50 3mel s GLN 70 Ca 0.11 0.14 0.11 0.00 0.05 0.00 0.00 55.36 55.78 3mel s GLN 70 Cb -0.22 -3.62 -0.05 0.00 1.10 0.00 0.00 33.01 30.21 3mel s GLN 70 CO -0.04 -0.22 -0.14 0.00 -0.55 0.00 0.00 175.29 174.34 3mel s ALA 71 N 1.90 2.87 0.29 1.58 0.00 0.91 -4.99 121.76 124.32 3mel s ALA 71 Ca 0.17 -1.94 -0.30 0.00 0.00 0.00 0.00 51.96 49.89 3mel s ALA 71 Cb -0.15 -0.22 -0.11 0.00 0.00 0.00 0.00 23.12 22.64 3mel s ALA 71 CO 0.09 0.20 1.49 -2.14 0.00 0.00 0.00 175.76 175.40 3mel s PRO 72 N -3.56 4.20 0.58 0.00 0.02 -1.26 -3.86 135.00 131.12 3mel s PRO 72 Ca 0.31 2.43 0.27 0.00 0.02 0.00 0.00 61.00 64.03 3mel s PRO 72 Cb -0.02 -3.06 1.63 0.00 0.02 0.00 0.00 34.50 33.06 3mel s PRO 72 CO 0.16 -0.49 2.12 0.00 -0.33 0.00 0.00 177.00 178.46 3mel h ALA 73 N 4.57 1.84 -2.27 -1.55 0.00 -1.95 -3.34 119.26 116.56 3mel h ALA 73 Ca -0.47 -0.01 -0.75 0.00 0.00 0.00 0.00 54.91 53.68 3mel h ALA 73 Cb 1.22 0.01 -0.23 0.00 0.00 0.00 0.00 17.79 18.79 3mel h ALA 73 CO 0.76 -0.25 0.01 -2.00 0.00 0.00 0.00 179.25 177.76 3mel s GLU 74 N -4.71 3.23 0.16 0.00 2.56 -1.26 -5.02 118.70 113.66 3mel s GLU 74 Ca -0.05 -1.87 -0.07 0.00 0.00 0.00 0.00 54.97 52.98 3mel s GLU 74 Cb 0.16 -4.37 -0.02 0.00 2.00 0.00 0.00 34.13 31.90 3mel s GLU 74 CO 0.57 -1.39 0.24 -1.59 -0.56 0.00 0.00 175.26 172.54 3mel s LYS 75 N 1.43 1.12 0.07 4.30 -2.85 -1.25 -5.05 119.74 117.50 3mel s LYS 75 Ca 0.11 -1.24 -0.20 0.00 -1.00 0.00 0.00 55.97 53.63 3mel s LYS 75 Cb -0.21 0.35 -0.11 0.00 -2.06 0.00 0.00 37.83 35.80 3mel s LYS 75 CO -0.01 -0.40 1.50 -0.44 0.10 0.00 0.00 175.35 176.10 3mel h ASP 76 N 2.60 0.31 -3.87 0.03 3.32 -1.95 -3.45 116.42 113.41 3mel h ASP 76 Ca -0.32 -0.31 -0.51 0.00 0.02 0.00 0.00 57.03 55.91 3mel h ASP 76 Cb 1.22 -0.08 0.03 0.00 0.22 0.00 0.00 39.33 40.73 3mel h ASP 76 CO 0.50 0.54 0.51 -1.81 -1.72 0.00 0.00 179.24 177.26 3mel s ASP 77 N -5.82 6.94 0.59 6.45 1.11 -1.26 -5.04 116.67 119.64 3mel s ASP 77 Ca -0.14 2.34 -0.17 0.00 0.18 0.00 0.00 52.55 54.77 3mel s ASP 77 Cb 0.06 -2.62 -0.03 0.00 1.07 0.00 0.00 42.92 41.39 3mel s ASP 77 CO 0.72 -0.38 1.09 0.42 1.18 0.00 0.00 175.17 178.20 3mel s THR 78 N -1.27 3.46 0.31 -1.27 -4.23 -1.26 -4.88 115.64 106.50 3mel s THR 78 Ca 0.50 0.76 0.08 0.00 -1.18 0.00 0.00 61.69 61.85 3mel s THR 78 Cb -0.32 -3.27 0.31 0.00 1.34 0.00 0.00 72.50 70.55 3mel s THR 78 CO 0.41 -0.34 1.70 0.44 -0.54 0.00 0.00 174.62 176.29 3mel h ASP 79 N 0.61 0.47 -0.30 3.99 3.32 -1.96 0.30 116.42 122.85 3mel h ASP 79 Ca -0.48 0.16 -0.13 0.00 0.02 0.00 0.00 57.03 56.60 3mel h ASP 79 Cb 1.24 0.11 -0.01 0.00 0.22 0.00 0.00 39.33 40.88 3mel h ASP 79 CO 0.56 -0.00 -0.28 0.74 -1.72 0.00 0.00 179.24 178.54 3mel h THR 80 N 0.44 1.28 -0.59 0.35 2.02 -1.93 -0.45 112.91 114.02 3mel h THR 80 Ca 0.63 -1.43 -0.00 0.00 0.77 0.00 0.00 66.41 66.38 3mel h THR 80 Cb 1.26 1.29 -0.03 0.00 -1.74 0.00 0.00 68.15 68.92 3mel h THR 80 CO -0.54 0.47 0.35 1.56 0.37 0.00 0.00 175.52 177.74 3mel h GLN 81 N 0.69 0.81 0.33 6.66 4.20 -1.34 -2.01 115.11 124.43 3mel h GLN 81 Ca 0.08 -0.08 -0.02 0.00 0.06 0.00 0.00 58.65 58.70 3mel h GLN 81 Cb 0.82 -0.17 0.00 0.00 0.30 0.00 0.00 27.48 28.44 3mel h GLN 81 CO 0.07 0.59 -0.16 1.25 -0.67 0.00 0.00 178.83 179.91 3mel h LEU 82 N 0.80 -0.37 -0.83 1.46 5.85 -1.04 -2.67 115.31 118.52 3mel h LEU 82 Ca 0.21 -0.06 0.09 0.00 0.84 0.00 0.00 57.88 58.95 3mel h LEU 82 Cb -0.01 0.10 -0.07 0.00 0.37 0.00 0.00 40.66 41.05 3mel h LEU 82 CO -0.04 -0.17 0.48 0.00 -0.34 0.00 0.00 178.44 178.38 3mel h ALA 83 N 0.08 1.17 -0.26 1.25 0.00 -1.07 -1.31 119.26 119.12 3mel h ALA 83 Ca -0.04 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 3mel h ALA 83 Cb 0.41 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3mel h ALA 83 CO 0.07 0.13 0.16 1.25 0.00 0.00 0.00 179.25 180.86 3mel h LEU 84 N 0.82 0.31 -0.53 0.00 5.85 -1.26 -1.22 115.31 119.28 3mel h LEU 84 Ca 0.39 -0.05 -0.02 0.00 0.84 0.00 0.00 57.88 59.04 3mel h LEU 84 Cb 0.32 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.25 3mel h LEU 84 CO -0.23 0.27 0.26 -0.61 -0.34 0.00 0.00 178.44 177.78 3mel h GLN 85 N 0.33 0.77 -0.32 1.25 4.15 -1.09 -0.35 115.11 119.84 3mel h GLN 85 Ca 0.09 -0.11 0.01 0.00 0.77 0.00 0.00 58.65 59.41 3mel h GLN 85 Cb 0.01 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 27.54 3mel h GLN 85 CO -0.02 0.63 0.18 0.93 -1.93 0.00 0.00 178.83 178.63 3mel h GLU 86 N 0.71 0.36 -0.49 1.69 4.39 -1.10 0.32 114.58 120.46 3mel h GLU 86 Ca 0.18 -0.02 -0.13 0.00 0.34 0.00 0.00 59.36 59.73 3mel h GLU 86 Cb 0.12 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 28.67 3mel h GLU 86 CO -0.02 0.24 -0.19 0.00 -1.16 0.00 0.00 179.01 177.87 3mel h ALA 87 N 1.14 0.72 0.00 3.43 0.00 -1.02 -1.11 119.26 122.42 3mel h ALA 87 Ca 0.13 -0.38 -0.03 0.00 0.00 0.00 0.00 54.91 54.62 3mel h ALA 87 Cb 0.00 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.62 3mel h ALA 87 CO -0.06 0.67 -0.16 -0.07 0.00 0.00 0.00 179.25 179.63 3mel h LEU 88 N 0.87 0.00 -1.25 0.00 3.38 -0.92 -0.15 115.31 117.24 3mel h LEU 88 Ca 0.12 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.03 3mel h LEU 88 Cb 0.77 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.50 3mel h LEU 88 CO 0.06 0.16 -0.12 -0.61 0.09 0.00 0.00 178.44 178.03 3mel h GLN 89 N 0.00 0.37 0.00 1.13 4.15 0.36 -2.36 115.11 118.76 3mel h GLN 89 Ca -0.00 -0.09 -0.05 0.00 0.77 0.00 0.00 58.65 59.27 3mel h GLN 89 Cb 0.51 -0.05 -0.01 0.00 0.21 0.00 0.00 27.48 28.15 3mel h GLN 89 CO 0.02 0.50 -1.51 0.54 -1.93 0.00 0.00 178.83 176.45 3mel n ARG 90 N -4.24 0.63 -3.17 1.69 1.74 -0.86 -4.56 116.66 107.89 3mel n ARG 90 Ca 0.00 0.02 -0.21 0.00 -0.77 0.00 0.00 57.85 56.89 3mel n ARG 90 Cb 0.29 -1.70 -0.05 0.00 -1.02 0.00 0.00 32.46 29.98 3mel n ARG 90 CO 0.00 0.00 0.00 1.19 -1.52 0.00 0.00 177.63 177.30 3mel n PHE 91 N -2.57 -0.27 0.41 -1.55 3.72 -0.12 -5.01 117.46 112.06 3mel n PHE 91 Ca -0.05 -3.59 0.04 0.00 -0.05 0.00 0.00 57.45 53.80 3mel n PHE 91 Cb 0.65 -0.30 0.22 0.00 -0.94 0.00 0.00 39.48 39.11 3mel n PHE 91 CO 0.00 0.00 0.00 -2.30 -0.05 0.00 0.00 176.76 174.41 3mel n PRO 92 N 0.95 0.11 -0.00 -1.08 -0.02 -0.90 -1.52 135.00 132.54 3mel n PRO 92 Ca 0.22 0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.92 3mel n PRO 92 Cb 0.59 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.57 3mel n PRO 92 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 3mel n GLN 93 N -1.32 0.02 -2.84 -0.52 6.02 -1.26 -5.04 117.38 112.44 3mel n GLN 93 Ca 0.04 -0.76 -0.33 0.00 -0.01 0.00 0.00 57.00 55.94 3mel n GLN 93 Cb 0.08 -1.00 -0.06 0.00 1.02 0.00 0.00 30.24 30.27 3mel n GLN 93 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3mel s ALA 94 N -0.26 3.13 0.83 -1.58 0.00 -0.58 -4.78 121.76 118.51 3mel s ALA 94 Ca 0.00 0.25 -0.02 0.00 0.00 0.00 0.00 51.96 52.19 3mel s ALA 94 Cb 0.00 -3.03 0.03 0.00 0.00 0.00 0.00 23.12 20.13 3mel s ALA 94 CO 0.00 0.12 0.21 -1.91 0.00 0.00 0.00 175.76 174.19 3mel n GLU 95 N -0.73 -0.00 -3.20 0.00 2.13 -0.72 -4.84 120.64 113.28 3mel n GLU 95 Ca 0.06 -0.39 0.04 0.00 0.66 0.00 0.00 57.16 57.53 3mel n GLU 95 Cb 0.54 -0.20 -0.04 0.00 0.27 0.00 0.00 31.44 32.01 3mel n GLU 95 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 3mel s THR 97 N -1.14 -0.10 -0.33 6.31 2.01 -0.50 -2.49 115.64 119.40 3mel s THR 97 Ca 0.12 0.00 -0.08 0.00 0.31 0.00 0.00 61.69 62.05 3mel s THR 97 Cb -0.00 -1.00 0.03 0.00 0.01 0.00 0.00 72.50 71.53 3mel s THR 97 CO 0.09 0.00 0.12 -0.63 -0.69 0.00 0.00 174.62 173.51 3mel s ILE 98 N 2.14 4.04 0.30 1.82 1.01 0.14 -0.32 121.20 130.32 3mel s ILE 98 Ca -0.00 -0.92 0.09 0.00 0.00 0.00 0.00 60.65 59.82 3mel s ILE 98 Cb -0.02 -3.21 -0.04 0.00 0.01 0.00 0.00 42.46 39.20 3mel s ILE 98 CO -0.16 -0.11 0.06 0.27 0.00 0.00 0.00 174.94 175.00 3mel s ILE 99 N 1.47 3.24 0.00 2.92 -4.36 -0.40 -1.59 121.20 122.48 3mel s ILE 99 Ca 0.01 -1.83 0.00 0.00 -0.26 0.00 0.00 60.65 58.57 3mel s ILE 99 Cb -0.19 -2.90 0.00 0.00 1.25 0.00 0.00 42.46 40.62 3mel s ILE 99 CO 0.04 -0.29 0.00 0.61 0.24 0.00 0.00 174.94 175.54 3mel n GLY 100 N -1.00 0.62 2.35 6.27 0.00 -1.26 -1.22 105.19 110.95 3mel n GLY 100 Ca -0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.65 3mel n GLY 100 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3mel n ALA 101 N 0.48 6.86 -0.13 4.61 0.00 -1.26 -0.13 120.51 130.94 3mel n ALA 101 Ca 0.00 -3.30 0.00 0.00 0.00 0.00 0.00 53.44 50.14 3mel n ALA 101 Cb 0.00 -2.71 0.00 0.00 0.00 0.00 0.00 19.45 16.74 3mel n ALA 101 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3mel n THR 102 N 2.17 0.53 0.14 0.00 -2.24 -1.26 -4.83 114.28 108.80 3mel n THR 102 Ca 0.60 -0.70 0.14 0.00 -2.27 0.00 0.00 64.05 61.83 3mel n THR 102 Cb 0.43 0.79 0.43 0.00 -2.10 0.00 0.00 70.33 69.87 3mel n THR 102 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 3mel h GLY 103 N 0.00 0.00 0.00 3.38 0.00 -1.92 -3.45 103.07 101.08 3mel h GLY 103 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3mel h GLY 103 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 3mel n GLY 104 N -1.50 0.35 3.66 4.60 0.00 -1.26 -5.07 105.19 105.97 3mel n GLY 104 Ca 0.07 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.68 3mel n GLY 104 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3mel s ARG 105 N -0.84 4.25 0.26 1.61 0.52 -1.26 -4.95 118.95 118.53 3mel s ARG 105 Ca 0.00 0.86 0.13 0.00 -0.52 0.00 0.00 55.73 56.21 3mel s ARG 105 Cb 0.00 -3.59 0.15 0.00 0.52 0.00 0.00 34.95 32.03 3mel s ARG 105 CO 0.00 -0.33 1.48 0.82 0.02 0.00 0.00 175.30 177.29 3mel h ILE 106 N 5.23 1.14 -0.63 1.52 2.04 -1.98 0.11 117.51 124.94 3mel h ILE 106 Ca -0.29 -2.38 0.05 0.00 1.00 0.00 0.00 64.86 63.24 3mel h ILE 106 Cb 1.13 2.41 -0.05 0.00 -0.74 0.00 0.00 36.82 39.57 3mel h ILE 106 CO 0.82 0.60 0.36 -2.24 0.00 0.00 0.00 178.15 177.69 3mel h ASP 107 N 0.00 0.55 -0.19 1.72 3.04 -1.99 -0.50 116.42 119.05 3mel h ASP 107 Ca -0.01 0.02 -0.16 0.00 -3.24 0.00 0.00 57.03 53.65 3mel h ASP 107 Cb 1.36 -0.09 -0.01 0.00 -1.04 0.00 0.00 39.33 39.55 3mel h ASP 107 CO 0.08 0.37 -0.44 0.45 -2.04 0.00 0.00 179.24 177.66 3mel h HIS 108 N 0.68 0.91 0.08 4.15 3.86 -1.85 0.18 115.15 123.15 3mel h HIS 108 Ca 0.27 -0.28 0.02 0.00 -1.16 0.00 0.00 60.37 59.22 3mel h HIS 108 Cb 0.12 -0.19 -0.05 0.00 1.06 0.00 0.00 27.41 28.36 3mel h HIS 108 CO -0.07 1.05 -0.35 1.25 0.86 0.00 0.00 177.93 180.68 3mel h LEU 109 N 0.60 -1.02 -1.47 2.43 5.85 -0.35 -0.82 115.31 120.53 3mel h LEU 109 Ca 0.04 0.12 -0.06 0.00 0.84 0.00 0.00 57.88 58.82 3mel h LEU 109 Cb 1.00 0.39 -0.01 0.00 0.37 0.00 0.00 40.66 42.42 3mel h LEU 109 CO 0.10 -0.42 -0.27 -0.07 -0.34 0.00 0.00 178.44 177.43 3mel h LEU 110 N -0.55 0.00 -0.46 2.25 3.38 -1.05 -0.04 115.31 118.83 3mel h LEU 110 Ca 0.04 0.00 0.06 0.00 0.09 0.00 0.00 57.88 58.07 3mel h LEU 110 Cb 0.60 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.30 3mel h LEU 110 CO -0.23 0.27 0.18 0.00 0.09 0.00 0.00 178.44 178.75 3mel h ALA 111 N 1.73 0.56 0.11 1.53 0.00 -0.22 -2.64 119.26 120.33 3mel h ALA 111 Ca -0.00 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3mel h ALA 111 Cb 0.52 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3mel h ALA 111 CO 0.04 -0.21 -0.05 -0.91 0.00 0.00 0.00 179.25 178.11 3mel h ASN 112 N 0.36 -0.12 0.00 0.00 2.35 -0.25 -3.28 115.58 114.63 3mel h ASN 112 Ca 0.22 -0.40 0.00 0.00 -0.55 0.00 0.00 56.30 55.57 3mel h ASN 112 Cb 0.20 0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.61 3mel h ASN 112 CO -0.21 0.38 0.11 0.25 -1.65 0.00 0.00 177.43 176.30 3mel h LEU 113 N -0.67 0.00 -3.03 1.61 5.85 -1.01 -1.10 115.31 116.96 3mel h LEU 113 Ca -0.01 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.71 3mel h LEU 113 Cb 0.52 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.55 3mel h LEU 113 CO 0.02 0.00 0.00 0.79 -0.34 0.00 0.00 178.44 178.91 3mel n TRP 114 N -2.37 0.63 -0.02 1.25 8.01 -1.00 -4.75 117.44 119.19 3mel n TRP 114 Ca -0.02 -0.64 -0.14 0.00 -1.31 0.00 0.00 57.50 55.40 3mel n TRP 114 Cb 0.14 -0.13 -0.08 0.00 -2.01 0.00 0.00 31.31 29.23 3mel n TRP 114 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.69 176.61 3mel h LEU 115 N 1.90 -1.56 -1.55 -0.99 3.38 -1.28 -1.59 115.31 113.62 3mel h LEU 115 Ca 0.00 0.20 0.25 0.00 0.09 0.00 0.00 57.88 58.42 3mel h LEU 115 Cb 0.99 0.62 -0.03 0.00 0.09 0.00 0.00 40.66 42.33 3mel h LEU 115 CO 0.08 -0.45 0.90 1.55 0.09 0.00 0.00 178.44 180.61 3mel h PRO 116 N -0.52 0.00 -0.27 1.13 0.13 -1.85 0.06 132.00 130.68 3mel h PRO 116 Ca 0.06 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 65.13 3mel h PRO 116 Cb 0.65 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.77 3mel h PRO 116 CO -0.44 0.00 -0.10 0.74 -0.23 0.00 0.00 178.00 177.97 3mel h PHE 117 N 0.00 0.46 -3.00 1.56 0.04 -1.64 -3.00 116.94 111.36 3mel h PHE 117 Ca 0.41 -0.06 -0.53 0.00 2.80 0.00 0.00 57.97 60.60 3mel h PHE 117 Cb 2.21 -0.13 0.05 0.00 2.20 0.00 0.00 35.95 40.29 3mel h PHE 117 CO 0.00 0.53 0.86 -1.21 -0.60 0.00 0.00 178.31 177.89 3mel s GLU 118 N -4.78 4.21 0.54 1.51 2.02 0.00 -4.72 118.70 117.48 3mel s GLU 118 Ca -0.07 2.39 0.27 0.00 0.02 0.00 0.00 54.97 57.58 3mel s GLU 118 Cb 0.15 -3.12 1.44 0.00 0.10 0.00 0.00 34.13 32.70 3mel s GLU 118 CO 0.76 -0.57 1.97 -1.35 0.02 0.00 0.00 175.26 176.08 3mel h PRO 119 N 6.15 0.00 0.00 0.39 0.11 -1.88 0.46 132.00 137.22 3mel h PRO 119 Ca -0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.67 3mel h PRO 119 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 3mel h PRO 119 CO 0.87 0.00 0.00 2.89 -0.21 0.00 0.00 178.00 181.55 3mel n ARG 120 N -4.24 0.87 0.00 1.05 1.85 -1.26 -3.64 116.66 111.29 3mel n ARG 120 Ca 0.11 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.96 3mel n ARG 120 Cb 0.68 -1.50 0.00 0.00 -1.05 0.00 0.00 32.46 30.59 3mel n ARG 120 CO 0.00 0.00 0.00 1.19 -0.01 0.00 0.00 177.63 178.81 3mel n PHE 121 N -1.05 0.00 -0.25 2.89 3.72 0.13 -4.80 117.46 118.10 3mel n PHE 121 Ca 0.22 0.00 0.02 0.00 -0.05 0.00 0.00 57.45 57.64 3mel n PHE 121 Cb 0.13 0.00 0.11 0.00 -0.94 0.00 0.00 39.48 38.78 3mel n PHE 121 CO 0.00 0.00 0.00 0.37 -0.05 0.00 0.00 176.76 177.08 3mel h GLN 122 N 0.00 0.03 0.00 -1.08 4.15 -0.69 0.14 115.11 117.67 3mel h GLN 122 Ca 0.00 -0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 3mel h GLN 122 Cb 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 27.48 27.68 3mel h GLN 122 CO 0.00 0.02 0.00 0.41 -1.93 0.00 0.00 178.83 177.33 3mel n GLY 123 N -1.45 -0.61 2.13 2.39 0.00 -1.26 -2.03 105.19 104.36 3mel n GLY 123 Ca 0.11 0.03 -0.06 0.00 0.00 0.00 0.00 46.02 46.10 3mel n GLY 123 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3mel n VAL 124 N -1.62 1.53 0.05 1.61 0.24 0.02 -4.86 118.33 115.29 3mel n VAL 124 Ca 0.00 -3.02 0.00 0.00 -2.04 0.00 0.00 64.34 59.28 3mel n VAL 124 Cb 0.02 0.37 0.31 0.00 -1.47 0.00 0.00 33.84 33.07 3mel n VAL 124 CO 0.00 0.00 0.00 0.17 -2.14 0.00 0.00 176.83 174.86 3mel h LEU 125 N 2.04 0.39 -0.71 1.34 8.10 -1.21 -0.70 115.31 124.56 3mel h LEU 125 Ca 0.01 -0.09 0.00 0.00 0.11 0.00 0.00 57.88 57.91 3mel h LEU 125 Cb 1.42 -0.10 0.00 0.00 -0.44 0.00 0.00 40.66 41.54 3mel h LEU 125 CO 0.32 0.53 0.00 -1.14 -4.11 0.00 0.00 178.44 174.04 3mel n ARG 126 N -4.24 0.13 0.00 0.17 3.00 -1.26 -2.62 116.66 111.85 3mel n ARG 126 Ca 0.00 0.46 0.11 0.00 -0.00 0.00 0.00 57.85 58.41 3mel n ARG 126 Cb 0.29 -1.80 -0.04 0.00 0.00 0.00 0.00 32.46 30.91 3mel n ARG 126 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.63 178.67 3mel n GLN 127 N -2.06 0.66 -3.98 -0.14 6.02 -0.27 -4.91 117.38 112.70 3mel n GLN 127 Ca 0.01 -0.54 -0.35 0.00 -0.01 0.00 0.00 57.00 56.11 3mel n GLN 127 Cb 0.15 -1.49 -0.11 0.00 1.02 0.00 0.00 30.24 29.82 3mel n GLN 127 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3mel s ILE 128 N -2.71 4.62 -0.01 5.09 1.01 -1.08 -4.37 121.20 123.76 3mel s ILE 128 Ca 0.14 -0.09 0.03 0.00 0.00 0.00 0.00 60.65 60.73 3mel s ILE 128 Cb 0.17 -3.10 -0.01 0.00 0.01 0.00 0.00 42.46 39.54 3mel s ILE 128 CO 0.70 0.43 -0.09 -0.13 0.00 0.00 0.00 174.94 175.85 3mel s ARG 129 N 0.69 0.72 -0.06 2.79 3.00 -1.26 -4.17 118.95 120.66 3mel s ARG 129 Ca 0.03 -0.32 0.05 0.00 0.00 0.00 0.00 55.73 55.49 3mel s ARG 129 Cb -0.13 -0.70 -0.01 0.00 0.00 0.00 0.00 34.95 34.11 3mel s ARG 129 CO 0.02 0.19 -0.23 -0.51 0.00 0.00 0.00 175.30 174.77 3mel s LEU 130 N -0.22 2.03 0.02 2.53 1.43 -1.11 0.26 118.68 123.62 3mel s LEU 130 Ca 0.03 -0.48 0.01 0.00 -1.03 0.00 0.00 54.13 52.67 3mel s LEU 130 Cb -0.03 -1.28 -0.01 0.00 0.03 0.00 0.00 46.19 44.89 3mel s LEU 130 CO -0.00 0.21 -0.04 0.00 0.23 0.00 0.00 176.35 176.75 3mel s ASP 132 N -0.97 2.62 0.34 0.00 1.11 0.22 -4.25 116.67 115.74 3mel s ASP 132 Ca -0.08 -1.19 0.14 0.00 0.18 0.00 0.00 52.55 51.61 3mel s ASP 132 Cb -0.07 -0.14 1.07 0.00 1.07 0.00 0.00 42.92 44.86 3mel s ASP 132 CO -0.00 -0.36 1.67 -0.09 1.18 0.00 0.00 175.17 177.57 3mel h ARG 133 N 2.32 0.33 0.00 8.23 2.43 0.11 -2.94 114.38 124.86 3mel h ARG 133 Ca -0.40 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 58.75 3mel h ARG 133 Cb 1.23 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 30.71 3mel h ARG 133 CO 0.67 0.22 -0.75 1.04 -1.51 0.00 0.00 179.97 179.63 3mel n GLN 134 N -5.04 2.18 -4.02 0.20 6.02 -1.26 -4.86 117.38 110.60 3mel n GLN 134 Ca 0.31 -0.01 -0.12 0.00 -0.01 0.00 0.00 57.00 57.18 3mel n GLN 134 Cb 0.97 -1.18 -0.12 0.00 1.02 0.00 0.00 30.24 30.93 3mel n GLN 134 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 3mel s ASN 135 N -2.44 0.52 -0.11 1.08 0.01 -1.11 -2.23 114.94 110.66 3mel s ASN 135 Ca 0.04 -0.43 -0.04 0.00 -0.71 0.00 0.00 52.86 51.73 3mel s ASN 135 Cb 0.11 0.04 0.06 0.00 0.41 0.00 0.00 41.25 41.86 3mel s ASN 135 CO 0.58 -0.19 0.21 -0.55 -1.51 0.00 0.00 177.10 175.65 3mel s SER 136 N -1.22 0.52 -0.11 -1.22 0.15 -0.13 0.70 113.70 112.39 3mel s SER 136 Ca -0.10 0.47 0.02 0.00 0.70 0.00 0.00 55.95 57.05 3mel s SER 136 Cb -0.08 0.49 -0.00 0.00 -1.71 0.00 0.00 66.02 64.72 3mel s SER 136 CO -0.00 -0.24 -0.20 -0.63 1.20 0.00 0.00 173.24 173.37 3mel s ILE 137 N 2.32 2.43 0.08 6.45 1.01 -0.12 -1.28 121.20 132.08 3mel s ILE 137 Ca 0.02 -0.89 0.07 0.00 0.00 0.00 0.00 60.65 59.85 3mel s ILE 137 Cb -0.12 -1.97 -0.03 0.00 0.01 0.00 0.00 42.46 40.35 3mel s ILE 137 CO -0.07 0.55 -0.19 -1.10 0.00 0.00 0.00 174.94 174.12 3mel s GLN 138 N 0.38 1.11 0.01 2.79 -0.21 -0.13 -2.74 119.66 120.87 3mel s GLN 138 Ca -0.15 -1.05 0.03 0.00 0.02 0.00 0.00 55.36 54.21 3mel s GLN 138 Cb -0.17 -1.28 -0.03 0.00 1.00 0.00 0.00 33.01 32.52 3mel s GLN 138 CO 0.07 0.31 -0.06 0.71 -2.12 0.00 0.00 175.29 174.20 3mel s TYR 139 N -1.07 2.91 -0.02 0.91 2.02 -1.26 -0.39 117.35 120.44 3mel s TYR 139 Ca 0.05 -0.03 0.01 0.00 -0.37 0.00 0.00 57.07 56.73 3mel s TYR 139 Cb -0.10 -1.61 0.01 0.00 -0.40 0.00 0.00 41.96 39.87 3mel s TYR 139 CO 0.03 0.39 -0.05 0.71 -1.57 0.00 0.00 175.55 175.06 3mel s TYR 140 N -1.01 0.60 0.55 2.71 2.02 -0.03 -4.29 117.35 117.89 3mel s TYR 140 Ca 0.17 -0.13 0.01 0.00 -0.37 0.00 0.00 57.07 56.76 3mel s TYR 140 Cb -0.11 -0.49 0.03 0.00 -0.40 0.00 0.00 41.96 40.99 3mel s TYR 140 CO 0.08 -0.10 0.77 0.00 -1.57 0.00 0.00 175.55 174.73 3mel s ALA 141 N 0.47 3.90 -0.06 3.71 0.00 -1.26 -2.04 121.76 126.47 3mel s ALA 141 Ca -0.06 -1.32 -0.37 0.00 0.00 0.00 0.00 51.96 50.21 3mel s ALA 141 Cb -0.09 -2.08 -0.15 0.00 0.00 0.00 0.00 23.12 20.80 3mel s ALA 141 CO -0.00 -0.73 1.62 -2.30 0.00 0.00 0.00 175.76 174.35 3mel n PRO 142 N -2.33 1.51 0.00 0.00 -0.02 -1.26 -4.87 135.00 128.03 3mel n PRO 142 Ca 0.08 0.55 0.00 0.00 -2.02 0.00 0.00 63.50 62.11 3mel n PRO 142 Cb 0.60 -2.26 0.00 0.00 -0.02 0.00 0.00 33.50 31.81 3mel n PRO 142 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3mel n GLY 143 N 3.60 1.14 2.99 -1.23 0.00 -0.94 -4.96 105.19 105.79 3mel n GLY 143 Ca 0.22 -0.49 -0.23 0.00 0.00 0.00 0.00 46.02 45.52 3mel n GLY 143 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3mel s SER 144 N 2.00 1.48 0.03 1.61 0.01 -1.26 -1.94 113.70 115.63 3mel s SER 144 Ca 0.00 -0.24 -0.01 0.00 1.31 0.00 0.00 55.95 57.01 3mel s SER 144 Cb 0.00 -0.65 -0.02 0.00 0.21 0.00 0.00 66.02 65.56 3mel s SER 144 CO 0.00 0.02 -0.01 -0.31 0.41 0.00 0.00 173.24 173.35 3mel s TYR 145 N 0.63 0.32 -0.10 2.43 2.02 -0.23 -5.01 117.35 117.41 3mel s TYR 145 Ca -0.12 -0.66 -0.02 0.00 -0.37 0.00 0.00 57.07 55.90 3mel s TYR 145 Cb -0.14 -0.23 -0.03 0.00 -0.40 0.00 0.00 41.96 41.15 3mel s TYR 145 CO 0.02 -0.26 0.00 0.96 -1.57 0.00 0.00 175.55 174.71 3mel s ILE 146 N -2.20 4.30 -0.42 2.71 -4.36 -1.26 -2.26 121.20 117.71 3mel s ILE 146 Ca -0.09 -0.24 0.03 0.00 -0.26 0.00 0.00 60.65 60.09 3mel s ILE 146 Cb -0.04 -2.82 0.11 0.00 1.25 0.00 0.00 42.46 40.95 3mel s ILE 146 CO -0.04 0.58 0.15 -0.69 0.24 0.00 0.00 174.94 175.18 3mel s VAL 147 N -0.65 2.52 0.14 8.37 1.01 0.49 -4.96 120.40 127.31 3mel s VAL 147 Ca 0.11 -2.67 -0.31 0.00 0.00 0.00 0.00 61.98 59.11 3mel s VAL 147 Cb -0.12 -2.80 -0.08 0.00 0.00 0.00 0.00 36.38 33.38 3mel s VAL 147 CO 0.02 -0.68 1.36 -2.84 0.00 0.00 0.00 175.10 172.96 3mel s PRO 148 N 0.49 4.34 0.27 2.72 0.02 -1.26 -1.75 135.00 139.83 3mel s PRO 148 Ca 0.13 2.06 -0.30 0.00 0.02 0.00 0.00 61.00 62.91 3mel s PRO 148 Cb -0.22 -3.23 -0.10 0.00 0.02 0.00 0.00 34.50 30.97 3mel s PRO 148 CO -0.05 -0.37 1.38 0.21 -0.33 0.00 0.00 177.00 177.84 3mel s LYS 149 N 0.71 4.31 -0.08 5.54 2.20 0.13 -4.97 119.74 127.58 3mel s LYS 149 Ca 0.62 2.25 -0.30 0.00 -0.36 0.00 0.00 55.97 58.18 3mel s LYS 149 Cb -0.36 -3.10 -0.02 0.00 -1.51 0.00 0.00 37.83 32.83 3mel s LYS 149 CO 0.33 -0.33 0.99 -1.21 -0.36 0.00 0.00 175.35 174.77 3mel s GLU 150 N -0.83 4.46 0.38 4.03 2.02 -1.26 -4.97 118.70 122.53 3mel s GLU 150 Ca 0.56 1.39 0.08 0.00 0.02 0.00 0.00 54.97 57.01 3mel s GLU 150 Cb -0.41 -3.52 0.81 0.00 0.10 0.00 0.00 34.13 31.11 3mel s GLU 150 CO 0.46 -0.25 1.96 -1.35 0.02 0.00 0.00 175.26 176.11 3mel h PRO 151 N 7.02 0.66 -0.12 0.39 0.11 -1.99 -1.83 132.00 136.24 3mel h PRO 151 Ca -0.34 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.74 3mel h PRO 151 Cb 1.17 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.13 3mel h PRO 151 CO 0.83 0.43 0.00 -0.40 -0.21 0.00 0.00 178.00 178.65 3mel n ASP 152 N -4.48 1.26 -4.73 -2.05 5.75 -1.26 -4.93 116.55 106.10 3mel n ASP 152 Ca 0.11 -1.62 -0.31 0.00 -0.01 0.00 0.00 54.79 52.96 3mel n ASP 152 Cb 0.26 -0.07 -0.07 0.00 -1.03 0.00 0.00 41.12 40.20 3mel n ASP 152 CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 3mel s LYS 153 N -1.85 2.75 -0.14 0.11 -0.14 -0.69 -4.87 119.74 114.91 3mel s LYS 153 Ca 0.32 -0.73 0.13 0.00 -1.36 0.00 0.00 55.97 54.33 3mel s LYS 153 Cb 0.17 -2.65 -0.18 0.00 -1.68 0.00 0.00 37.83 33.48 3mel s LYS 153 CO 0.26 0.57 0.06 0.39 -0.76 0.00 0.00 175.35 175.86 3mel n GLU 154 N 0.65 1.62 -4.36 1.68 1.02 -0.45 -4.90 120.64 115.90 3mel n GLU 154 Ca -0.10 -0.01 -0.26 0.00 -0.02 0.00 0.00 57.16 56.76 3mel n GLU 154 Cb 0.52 -1.37 -0.10 0.00 -0.02 0.00 0.00 31.44 30.47 3mel n GLU 154 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 3mel s TYR 155 N -2.37 2.47 0.03 -0.32 2.02 -0.37 -4.56 117.35 114.25 3mel s TYR 155 Ca -0.07 -0.29 0.05 0.00 -0.37 0.00 0.00 57.07 56.40 3mel s TYR 155 Cb 0.04 -1.19 -0.02 0.00 -0.40 0.00 0.00 41.96 40.40 3mel s TYR 155 CO 0.59 0.54 -0.16 -1.17 -1.57 0.00 0.00 175.55 173.79 3mel s LEU 156 N -2.93 2.14 -0.07 -1.29 2.96 0.19 -2.53 118.68 117.14 3mel s LEU 156 Ca 0.25 -0.43 -0.06 0.00 -0.22 0.00 0.00 54.13 53.67 3mel s LEU 156 Cb -0.08 -0.73 0.02 0.00 0.50 0.00 0.00 46.19 45.91 3mel s LEU 156 CO 0.14 0.10 0.19 0.00 -1.32 0.00 0.00 176.35 175.45 3mel s ALA 157 N -0.72 -0.46 -0.40 5.97 0.00 0.16 -0.95 121.76 125.37 3mel s ALA 157 Ca 0.04 0.59 -0.06 0.00 0.00 0.00 0.00 51.96 52.53 3mel s ALA 157 Cb -0.08 -0.35 0.09 0.00 0.00 0.00 0.00 23.12 22.78 3mel s ALA 157 CO 0.01 -0.10 0.21 0.71 0.00 0.00 0.00 175.76 176.59 3mel s TYR 158 N 0.30 3.42 -0.44 0.00 2.02 0.20 -1.43 117.35 121.42 3mel s TYR 158 Ca -0.02 -1.91 -0.15 0.00 -0.37 0.00 0.00 57.07 54.61 3mel s TYR 158 Cb -0.03 -2.99 0.05 0.00 -0.40 0.00 0.00 41.96 38.59 3mel s TYR 158 CO -0.01 -0.90 0.36 0.00 -1.57 0.00 0.00 175.55 173.43 3mel h LEU 161 N 10.50 0.00 -8.73 0.00 3.38 -1.92 -2.84 115.31 115.70 3mel h LEU 161 Ca -0.24 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.43 3mel h LEU 161 Cb 1.07 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.68 3mel h LEU 161 CO 1.03 0.06 -0.64 0.42 0.09 0.00 0.00 178.44 179.39 3mel s THR 162 N -3.36 0.56 0.08 0.22 -4.23 -1.26 -4.65 115.64 102.99 3mel s THR 162 Ca 0.05 -1.99 -0.35 0.00 -1.18 0.00 0.00 61.69 58.22 3mel s THR 162 Cb 0.07 -2.35 -0.15 0.00 1.34 0.00 0.00 72.50 71.41 3mel s THR 162 CO 0.64 -0.25 1.56 -2.65 -0.54 0.00 0.00 174.62 173.37 3mel n PRO 163 N -0.33 1.78 -4.15 3.99 -0.02 -1.26 -4.43 135.00 130.59 3mel n PRO 163 Ca -0.03 0.65 -0.28 0.00 -2.02 0.00 0.00 63.50 61.81 3mel n PRO 163 Cb 0.65 -2.38 -0.07 0.00 -0.02 0.00 0.00 33.50 31.67 3mel n PRO 163 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3mel s VAL 164 N 1.37 4.00 -0.02 -1.45 1.01 0.13 -4.33 120.40 121.11 3mel s VAL 164 Ca 0.84 -1.17 0.08 0.00 0.00 0.00 0.00 61.98 61.72 3mel s VAL 164 Cb -0.79 -2.97 -0.02 0.00 0.00 0.00 0.00 36.38 32.60 3mel s VAL 164 CO 0.44 -0.01 -0.24 -1.61 0.00 0.00 0.00 175.10 173.67 3mel s GLU 165 N -2.71 1.99 -1.04 2.72 2.02 -0.95 -0.75 118.70 119.99 3mel s GLU 165 Ca 0.27 -0.88 -0.13 0.00 0.02 0.00 0.00 54.97 54.26 3mel s GLU 165 Cb -0.10 -1.92 -0.02 0.00 0.10 0.00 0.00 34.13 32.18 3mel s GLU 165 CO 0.19 0.53 0.80 -1.71 0.02 0.00 0.00 175.26 175.09 3mel n ASN 166 N 2.48 -5.98 -4.43 -0.19 5.15 -0.94 -1.70 115.26 109.64 3mel n ASN 166 Ca -0.16 -0.81 -0.44 0.00 -0.60 0.00 0.00 54.58 52.58 3mel n ASN 166 Cb 0.52 -3.97 -0.06 0.00 -0.53 0.00 0.00 39.78 35.73 3mel n ASN 166 CO 0.00 0.00 0.00 -0.22 1.40 0.00 0.00 177.26 178.44 3mel s LEU 167 N -5.75 5.01 -0.01 1.20 2.96 0.13 -3.90 118.68 118.32 3mel s LEU 167 Ca 0.37 -1.00 0.00 0.00 -0.22 0.00 0.00 54.13 53.28 3mel s LEU 167 Cb -0.11 -2.43 -0.04 0.00 0.50 0.00 0.00 46.19 44.12 3mel s LEU 167 CO 0.82 -0.96 0.05 -0.89 -1.32 0.00 0.00 176.35 174.05 3mel s THR 168 N 2.72 4.52 -0.27 3.68 2.01 -0.38 -2.11 115.64 125.81 3mel s THR 168 Ca 0.15 -0.46 -0.03 0.00 0.31 0.00 0.00 61.69 61.66 3mel s THR 168 Cb -0.20 -3.04 0.15 0.00 0.01 0.00 0.00 72.50 69.42 3mel s THR 168 CO 0.11 0.38 0.50 -0.22 -0.69 0.00 0.00 174.62 174.70 3mel s LEU 169 N -1.62 -0.99 0.00 4.42 0.20 -0.76 -0.37 118.68 119.57 3mel s LEU 169 Ca 0.21 0.74 0.01 0.00 0.69 0.00 0.00 54.13 55.78 3mel s LEU 169 Cb -0.12 1.69 0.01 0.00 -0.43 0.00 0.00 46.19 47.34 3mel s LEU 169 CO 0.12 -0.27 0.06 0.54 -0.29 0.00 0.00 176.35 176.51 3mel n ARG 170 N 5.40 1.07 -1.27 1.98 5.12 0.34 -3.55 116.66 125.74 3mel n ARG 170 Ca -0.04 -2.65 -0.11 0.00 -1.93 0.00 0.00 57.85 53.11 3mel n ARG 170 Cb 0.50 0.63 -0.05 0.00 -1.16 0.00 0.00 32.46 32.39 3mel n ARG 170 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 3mel n ARG 171 N -1.02 -1.35 -3.19 5.56 1.74 -1.26 -2.45 116.66 114.69 3mel n ARG 171 Ca -0.13 0.68 -0.20 0.00 -0.77 0.00 0.00 57.85 57.43 3mel n ARG 171 Cb 0.46 -4.85 0.03 0.00 -1.02 0.00 0.00 32.46 27.09 3mel n ARG 171 CO 0.00 0.00 0.00 -1.12 -1.52 0.00 0.00 177.63 174.99 3mel s SER 172 N -1.95 5.15 -0.08 0.55 0.01 -1.26 -3.55 113.70 112.57 3mel s SER 172 Ca 0.00 -0.81 0.09 0.00 1.31 0.00 0.00 55.95 56.55 3mel s SER 172 Cb 0.00 0.05 0.41 0.00 0.21 0.00 0.00 66.02 66.69 3mel s SER 172 CO 0.00 -1.14 1.23 1.17 0.41 0.00 0.00 173.24 174.91 3mel n LYS 173 N -2.04 2.66 -3.64 12.44 0.00 0.12 -4.71 118.16 122.98 3mel n LYS 173 Ca 0.11 -1.61 -0.06 0.00 0.00 0.00 0.00 58.31 56.75 3mel n LYS 173 Cb 0.61 -1.68 -0.07 0.00 0.00 0.00 0.00 35.03 33.90 3mel n LYS 173 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.40 178.11 3mel s TYR 174 N -1.76 -0.53 0.18 5.64 2.02 -1.26 -4.84 117.35 116.79 3mel s TYR 174 Ca 0.29 1.17 0.10 0.00 -0.37 0.00 0.00 57.07 58.26 3mel s TYR 174 Cb 0.19 0.37 -0.04 0.00 -0.40 0.00 0.00 41.96 42.08 3mel s TYR 174 CO 0.13 -0.26 -0.22 -0.51 -1.57 0.00 0.00 175.55 173.12 3mel s LEU 175 N 0.76 2.43 0.17 -1.29 1.43 -1.26 -4.89 118.68 116.03 3mel s LEU 175 Ca -0.03 -0.85 0.07 0.00 -1.03 0.00 0.00 54.13 52.30 3mel s LEU 175 Cb -0.04 -1.02 -0.04 0.00 0.03 0.00 0.00 46.19 45.12 3mel s LEU 175 CO -0.11 0.06 -0.16 -0.76 0.23 0.00 0.00 176.35 175.61 3mel s LEU 176 N -2.62 2.47 -0.20 1.79 1.43 -1.23 -5.02 118.68 115.30 3mel s LEU 176 Ca 0.18 -0.90 -0.05 0.00 -1.03 0.00 0.00 54.13 52.33 3mel s LEU 176 Cb -0.07 -0.69 0.10 0.00 0.03 0.00 0.00 46.19 45.55 3mel s LEU 176 CO 0.08 -0.11 0.36 0.28 0.23 0.00 0.00 176.35 177.19 3mel s THR 177 N -2.39 -0.57 -1.72 5.49 -1.32 -1.24 -1.82 115.64 112.06 3mel s THR 177 Ca 0.16 0.09 -0.00 0.00 -1.21 0.00 0.00 61.69 60.72 3mel s THR 177 Cb -0.04 -0.68 0.00 0.00 -1.51 0.00 0.00 72.50 70.27 3mel s THR 177 CO 0.06 -0.01 0.06 0.59 -2.21 0.00 0.00 174.62 173.11 3mel n ASN 178 N 5.37 -5.83 -4.69 8.08 3.02 -1.18 -4.91 115.26 115.12 3mel n ASN 178 Ca -0.06 -0.04 -0.42 0.00 -0.03 0.00 0.00 54.58 54.02 3mel n ASN 178 Cb 0.50 -4.83 -0.03 0.00 -0.61 0.00 0.00 39.78 34.81 3mel n ASN 178 CO 0.00 0.00 0.00 -1.58 -2.62 0.00 0.00 177.26 173.06 3mel s GLN 179 N -5.08 4.35 -0.00 3.52 2.00 -0.90 -4.50 119.66 119.06 3mel s GLN 179 Ca 0.03 1.72 -0.19 0.00 -2.00 0.00 0.00 55.36 54.91 3mel s GLN 179 Cb -0.01 -3.54 -0.06 0.00 0.80 0.00 0.00 33.01 30.20 3mel s GLN 179 CO 0.03 -0.44 0.55 -0.51 -0.50 0.00 0.00 175.29 174.42 3mel s ASP 180 N 1.49 6.93 -0.32 6.67 1.11 -1.26 0.18 116.67 131.47 3mel s ASP 180 Ca 0.57 1.11 0.03 0.00 0.18 0.00 0.00 52.55 54.44 3mel s ASP 180 Cb -0.26 -2.34 0.09 0.00 1.07 0.00 0.00 42.92 41.48 3mel s ASP 180 CO 0.23 0.15 0.04 -0.69 1.18 0.00 0.00 175.17 176.08 3mel s VAL 181 N -0.38 1.98 -0.50 -1.27 1.01 0.07 -4.98 120.40 116.32 3mel s VAL 181 Ca 0.29 -2.04 0.25 0.00 0.00 0.00 0.00 61.98 60.48 3mel s VAL 181 Cb -0.18 -2.42 0.28 0.00 0.00 0.00 0.00 36.38 34.07 3mel s VAL 181 CO 0.16 -0.52 1.76 -0.65 0.00 0.00 0.00 175.10 175.85 3mel h PRO 182 N 7.73 0.00 -2.72 2.72 0.11 -1.94 0.40 132.00 138.30 3mel h PRO 182 Ca -0.08 0.00 0.08 0.00 0.11 0.00 0.00 66.00 66.11 3mel h PRO 182 Cb 1.02 0.00 -0.10 0.00 0.11 0.00 0.00 31.00 32.04 3mel h PRO 182 CO 0.50 0.00 0.33 1.52 -0.21 0.00 0.00 178.00 180.14 3mel s TYR 183 N -3.27 -0.30 -0.24 0.65 -0.85 -1.26 -4.64 117.35 107.43 3mel s TYR 183 Ca 0.06 0.01 -0.43 0.00 -0.52 0.00 0.00 57.07 56.19 3mel s TYR 183 Cb 0.10 0.62 -0.20 0.00 0.38 0.00 0.00 41.96 42.86 3mel s TYR 183 CO 0.49 -0.91 1.36 -2.30 -1.52 0.00 0.00 175.55 172.67 3mel n PRO 184 N -0.40 0.10 -3.75 -3.49 -0.02 -1.26 -4.58 135.00 121.59 3mel n PRO 184 Ca -0.09 0.04 -0.13 0.00 -2.02 0.00 0.00 63.50 61.30 3mel n PRO 184 Cb 0.62 -1.55 -0.13 0.00 -0.02 0.00 0.00 33.50 32.41 3mel n PRO 184 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3mel s THR 185 N 1.58 -0.03 -0.58 3.45 2.01 -1.07 -5.00 115.64 116.00 3mel s THR 185 Ca 0.98 0.13 -0.08 0.00 0.31 0.00 0.00 61.69 63.02 3mel s THR 185 Cb -1.35 -0.30 0.15 0.00 0.01 0.00 0.00 72.50 71.00 3mel s THR 185 CO 0.69 0.05 0.44 -0.55 -0.69 0.00 0.00 174.62 174.56 3mel s SER 186 N 0.96 5.74 -1.00 3.53 0.15 -1.26 -0.82 113.70 121.00 3mel s SER 186 Ca -0.07 -2.35 -0.23 0.00 0.70 0.00 0.00 55.95 54.00 3mel s SER 186 Cb -0.09 -1.99 0.04 0.00 -1.71 0.00 0.00 66.02 62.27 3mel s SER 186 CO -0.06 -0.57 1.49 -0.31 1.20 0.00 0.00 173.24 175.00 3mel s TYR 187 N 0.70 2.45 0.40 3.44 2.02 -0.13 -4.96 117.35 121.27 3mel s TYR 187 Ca 0.11 -0.67 0.08 0.00 -0.37 0.00 0.00 57.07 56.22 3mel s TYR 187 Cb -0.21 -4.64 -0.02 0.00 -0.40 0.00 0.00 41.96 36.69 3mel s TYR 187 CO -0.03 -1.93 0.34 0.00 -1.57 0.00 0.00 175.55 172.36 3mel s ALA 188 N 5.48 3.98 -1.83 3.71 0.00 -1.26 -0.63 121.76 131.20 3mel s ALA 188 Ca 0.48 -1.85 0.00 0.00 0.00 0.00 0.00 51.96 50.58 3mel s ALA 188 Cb -0.01 -1.00 0.00 0.00 0.00 0.00 0.00 23.12 22.11 3mel s ALA 188 CO -0.08 -0.17 0.00 0.43 0.00 0.00 0.00 175.76 175.94 3mel n SER 189 N -1.49 -5.13 -4.73 0.00 7.64 -1.22 -4.96 113.62 103.74 3mel n SER 189 Ca 0.02 0.43 -0.30 0.00 1.01 0.00 0.00 58.87 60.03 3mel n SER 189 Cb 0.61 -4.15 0.13 0.00 -1.01 0.00 0.00 64.21 59.79 3mel n SER 189 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 3mel s ASN 190 N -2.80 3.71 0.09 6.43 3.84 -0.12 -4.81 114.94 121.29 3mel s ASN 190 Ca 0.00 1.58 0.03 0.00 0.21 0.00 0.00 52.86 54.68 3mel s ASN 190 Cb 0.00 -2.26 -0.04 0.00 -0.55 0.00 0.00 41.25 38.40 3mel s ASN 190 CO 0.00 -2.50 -0.10 -1.61 -2.79 0.00 0.00 177.10 170.10 3mel s GLU 191 N -4.92 0.83 0.22 0.43 2.02 -1.26 0.54 118.70 116.56 3mel s GLU 191 Ca 0.63 -1.15 -0.30 0.00 0.02 0.00 0.00 54.97 54.17 3mel s GLU 191 Cb -0.18 -0.50 -0.09 0.00 0.10 0.00 0.00 34.13 33.47 3mel s GLU 191 CO 0.57 0.07 0.97 -0.06 0.02 0.00 0.00 175.26 176.83 3mel s PHE 192 N -2.47 3.90 -0.19 1.61 0.08 -1.26 -0.71 117.98 118.95 3mel s PHE 192 Ca 0.05 1.86 0.15 0.00 0.12 0.00 0.00 56.93 59.12 3mel s PHE 192 Cb -0.03 -3.04 -0.23 0.00 -0.57 0.00 0.00 43.02 39.16 3mel s PHE 192 CO -0.00 0.27 0.04 0.44 -0.10 0.00 0.00 175.22 175.87 3mel n ILE 193 N 1.69 1.30 -1.70 0.64 -5.35 -1.23 -4.80 119.36 109.90 3mel n ILE 193 Ca -0.01 -0.77 0.00 0.00 -0.27 0.00 0.00 62.75 61.70 3mel n ILE 193 Cb 0.47 -0.57 0.00 0.00 -1.74 0.00 0.00 39.64 37.80 3mel n ILE 193 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 3mel n GLU 194 N -2.74 3.81 0.00 6.28 1.02 -1.26 -5.01 120.64 122.74 3mel n GLU 194 Ca -0.32 0.00 0.12 0.00 -0.02 0.00 0.00 57.16 56.95 3mel n GLU 194 Cb 1.10 0.00 0.22 0.00 -0.02 0.00 0.00 31.44 32.74 3mel n GLU 194 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3mel n GLU 195 N 0.00 1.48 -3.76 3.49 -0.58 -1.26 -4.91 120.64 115.10 3mel n GLU 195 Ca 0.00 -1.09 -0.13 0.00 -0.42 0.00 0.00 57.16 55.52 3mel n GLU 195 Cb 0.00 -1.48 -0.10 0.00 -0.57 0.00 0.00 31.44 29.30 3mel n GLU 195 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3mel s ALA 196 N -2.27 -0.83 0.46 0.62 0.00 -1.26 0.18 121.76 118.65 3mel s ALA 196 Ca 0.26 0.64 0.06 0.00 0.00 0.00 0.00 51.96 52.92 3mel s ALA 196 Cb 0.19 -0.23 -0.03 0.00 0.00 0.00 0.00 23.12 23.06 3mel s ALA 196 CO 0.45 -0.22 0.18 0.00 0.00 0.00 0.00 175.76 176.18 3mel s ALA 197 N -0.62 3.86 0.06 0.00 0.00 -0.72 -4.83 121.76 119.50 3mel s ALA 197 Ca -0.07 -1.58 -0.04 0.00 0.00 0.00 0.00 51.96 50.26 3mel s ALA 197 Cb -0.04 -0.34 -0.02 0.00 0.00 0.00 0.00 23.12 22.72 3mel s ALA 197 CO 0.03 -0.20 0.06 0.00 0.00 0.00 0.00 175.76 175.65 3mel s ALA 198 N -2.70 0.16 -0.02 0.00 0.00 -1.03 -0.38 121.76 117.79 3mel s ALA 198 Ca 0.32 -0.88 -0.29 0.00 0.00 0.00 0.00 51.96 51.11 3mel s ALA 198 Cb 0.02 0.32 0.11 0.00 0.00 0.00 0.00 23.12 23.57 3mel s ALA 198 CO 0.18 -0.39 0.91 -0.59 0.00 0.00 0.00 175.76 175.87 3mel s PHE 199 N -3.51 -0.34 0.14 0.00 -0.12 -0.96 -0.51 117.98 112.68 3mel s PHE 199 Ca 0.03 0.23 -0.14 0.00 -0.05 0.00 0.00 56.93 57.00 3mel s PHE 199 Cb 0.04 0.53 0.02 0.00 -0.63 0.00 0.00 43.02 42.99 3mel s PHE 199 CO -0.09 -0.52 0.38 -1.54 -0.05 0.00 0.00 175.22 173.41 3mel s SER 200 N -2.38 -0.16 -0.04 1.98 1.04 0.50 -1.06 113.70 113.58 3mel s SER 200 Ca 0.05 -0.46 -0.30 0.00 0.48 0.00 0.00 55.95 55.72 3mel s SER 200 Cb -0.01 0.47 0.11 0.00 0.10 0.00 0.00 66.02 66.69 3mel s SER 200 CO -0.08 -0.88 0.96 0.72 0.98 0.00 0.00 173.24 174.94 3mel s PHE 201 N -3.84 -0.30 -0.10 5.02 -0.12 -0.82 -1.25 117.98 116.57 3mel s PHE 201 Ca 0.06 0.17 0.16 0.00 -0.05 0.00 0.00 56.93 57.27 3mel s PHE 201 Cb 0.02 0.54 -0.24 0.00 -0.63 0.00 0.00 43.02 42.71 3mel s PHE 201 CO -0.09 -0.48 0.21 -0.25 -0.05 0.00 0.00 175.22 174.56 3mel n ASP 202 N -0.22 0.95 -3.71 1.98 8.00 -0.69 -2.22 116.55 120.63 3mel n ASP 202 Ca -0.07 0.00 -0.14 0.00 0.71 0.00 0.00 54.79 55.30 3mel n ASP 202 Cb 0.61 1.31 -0.09 0.00 -0.02 0.00 0.00 41.12 42.93 3mel n ASP 202 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3mel s ALA 203 N -2.77 -1.12 0.00 2.24 0.00 -1.25 -4.74 121.76 114.11 3mel s ALA 203 Ca -0.07 1.13 0.00 0.00 0.00 0.00 0.00 51.96 53.02 3mel s ALA 203 Cb 0.08 -0.55 0.00 0.00 0.00 0.00 0.00 23.12 22.64 3mel s ALA 203 CO 0.70 -0.23 0.00 0.41 0.00 0.00 0.00 175.76 176.64 3mel n GLY 204 N 2.43 0.67 3.60 0.00 0.00 -1.26 -2.24 105.19 108.38 3mel n GLY 204 Ca -0.15 -1.32 -0.09 0.00 0.00 0.00 0.00 46.02 44.46 3mel n GLY 204 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3mel s ILE 206 N 0.00 0.00 -0.36 -0.61 1.01 -0.86 -4.02 121.20 116.35 3mel s ILE 206 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 60.65 60.60 3mel s ILE 206 Cb 0.00 -1.00 0.07 0.00 0.01 0.00 0.00 42.46 41.54 3mel s ILE 206 CO 0.00 0.00 0.13 0.00 0.00 0.00 0.00 174.94 175.07 3mel s ALA 207 N -0.66 3.06 -0.01 9.38 0.00 0.27 -0.86 121.76 132.95 3mel s ALA 207 Ca 0.01 -2.03 -0.30 0.00 0.00 0.00 0.00 51.96 49.64 3mel s ALA 207 Cb -0.02 -2.30 -0.04 0.00 0.00 0.00 0.00 23.12 20.76 3mel s ALA 207 CO -0.02 -1.50 1.12 0.08 0.00 0.00 0.00 175.76 175.44 3mel s VAL 208 N 1.31 4.40 -0.10 0.00 1.01 0.47 -2.26 120.40 125.24 3mel s VAL 208 Ca 0.01 1.72 0.03 0.00 0.00 0.00 0.00 61.98 63.73 3mel s VAL 208 Cb -0.21 -4.10 0.01 0.00 0.00 0.00 0.00 36.38 32.08 3mel s VAL 208 CO -0.00 0.08 -0.17 -0.63 0.00 0.00 0.00 175.10 174.37 3mel s ILE 209 N 1.52 1.59 -0.10 2.22 1.01 -0.52 -0.95 121.20 125.97 3mel s ILE 209 Ca 0.55 -0.73 0.01 0.00 0.00 0.00 0.00 60.65 60.48 3mel s ILE 209 Cb -0.24 -1.42 -0.02 0.00 0.01 0.00 0.00 42.46 40.78 3mel s ILE 209 CO 0.25 0.46 -0.11 -1.10 0.00 0.00 0.00 174.94 174.44 3mel s GLN 210 N 0.70 3.07 0.27 2.79 -0.21 -0.41 -0.66 119.66 125.20 3mel s GLN 210 Ca -0.12 -0.64 -0.04 0.00 0.02 0.00 0.00 55.36 54.58 3mel s GLN 210 Cb -0.16 -2.59 -0.02 0.00 1.00 0.00 0.00 33.01 31.24 3mel s GLN 210 CO 0.03 0.41 0.34 -1.54 -2.12 0.00 0.00 175.29 172.41 3mel s SER 211 N -0.16 0.44 0.25 5.90 1.04 -1.05 -0.95 113.70 119.17 3mel s SER 211 Ca 0.00 -1.32 -0.18 0.00 0.48 0.00 0.00 55.95 54.94 3mel s SER 211 Cb -0.13 0.53 0.01 0.00 0.10 0.00 0.00 66.02 66.54 3mel s SER 211 CO 0.03 -1.07 0.61 -1.59 0.98 0.00 0.00 173.24 172.20 3mel s LYS 212 N -3.75 1.63 0.72 4.02 -2.85 -0.95 -1.24 119.74 117.33 3mel s LYS 212 Ca 0.32 -1.04 -0.08 0.00 -1.00 0.00 0.00 55.97 54.17 3mel s LYS 212 Cb 0.02 0.55 0.06 0.00 -2.06 0.00 0.00 37.83 36.41 3mel s LYS 212 CO 0.15 -0.72 1.05 -0.51 0.10 0.00 0.00 175.35 175.42 3mel s ASP 213 N -2.94 4.79 0.00 0.03 1.01 -1.26 -4.85 116.67 113.45 3mel s ASP 213 Ca 0.14 0.56 0.29 0.00 0.71 0.00 0.00 52.55 54.25 3mel s ASP 213 Cb -0.03 -1.19 1.20 0.00 1.01 0.00 0.00 42.92 43.91 3mel s ASP 213 CO 0.05 -1.64 1.83 0.29 0.21 0.00 0.00 175.17 175.91