#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu s SER 2 N 0.00 4.84 0.00 -3.46 0.15 -1.26 -4.99 113.70 108.99 2kpu s SER 2 Ca 0.00 -0.17 0.29 0.00 0.70 0.00 0.00 55.95 56.78 2kpu s SER 2 Cb 0.00 -0.48 1.33 0.00 -1.71 0.00 0.00 66.02 65.16 2kpu s SER 2 CO 0.00 -1.48 1.91 0.00 1.20 0.00 0.00 173.24 174.86 2kpu n GLN 3 N -2.58 1.19 -0.13 5.44 6.02 -1.26 -3.51 117.38 122.55 2kpu n GLN 3 Ca 0.11 -0.48 0.02 0.00 -0.01 0.00 0.00 57.00 56.64 2kpu n GLN 3 Cb 0.60 -1.49 0.07 0.00 1.02 0.00 0.00 30.24 30.44 2kpu n GLN 3 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 2kpu n THR 4 N -0.48 0.39 -0.67 5.09 -2.24 -1.26 -3.36 114.28 111.74 2kpu n THR 4 Ca 0.19 -0.22 0.07 0.00 -2.27 0.00 0.00 64.05 61.82 2kpu n THR 4 Cb 0.26 -0.28 0.20 0.00 -2.10 0.00 0.00 70.33 68.41 2kpu n THR 4 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2kpu n LEU 5 N 0.04 3.34 -4.10 3.22 7.94 -1.23 -4.90 117.00 121.30 2kpu n LEU 5 Ca 0.05 -2.63 -0.35 0.00 -1.11 0.00 0.00 56.01 51.97 2kpu n LEU 5 Cb 0.32 -0.40 -0.12 0.00 0.53 0.00 0.00 43.42 43.75 2kpu n LEU 5 CO 0.05 0.69 -0.17 -0.62 -1.11 0.00 0.00 177.39 176.22 2kpu s ASP 6 N -1.64 5.18 0.00 1.96 2.15 -1.21 -4.97 116.67 118.13 2kpu s ASP 6 Ca 0.33 -2.13 0.00 0.00 0.43 0.00 0.00 52.55 51.18 2kpu s ASP 6 Cb 0.24 -1.80 0.00 0.00 -0.30 0.00 0.00 42.92 41.06 2kpu s ASP 6 CO 0.10 -0.51 0.00 0.54 -0.17 0.00 0.00 175.17 175.13 2kpu n ARG 7 N 4.44 0.00 -1.79 4.34 1.74 -1.26 -4.80 116.66 119.34 2kpu n ARG 7 Ca -0.01 0.00 -0.43 0.00 -0.77 0.00 0.00 57.85 56.65 2kpu n ARG 7 Cb 0.41 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 31.82 2kpu n ARG 7 CO 0.00 0.00 0.00 0.16 -1.52 0.00 0.00 177.63 176.27 2kpu s ASP 8 N -3.58 5.83 0.50 0.55 -4.77 -1.15 -4.70 116.67 109.35 2kpu s ASP 8 Ca 0.00 1.82 0.08 0.00 -3.30 0.00 0.00 52.55 51.15 2kpu s ASP 8 Cb 0.00 -2.52 0.04 0.00 -1.09 0.00 0.00 42.92 39.35 2kpu s ASP 8 CO 0.00 -1.67 0.68 -2.16 0.70 0.00 0.00 175.17 172.72 2kpu s PRO 9 N 5.68 2.58 -0.16 2.11 0.04 -1.20 -4.87 135.00 139.18 2kpu s PRO 9 Ca 0.90 -1.37 -0.05 0.00 0.04 0.00 0.00 61.00 60.52 2kpu s PRO 9 Cb -0.31 -2.69 -0.03 0.00 0.04 0.00 0.00 34.50 31.51 2kpu s PRO 9 CO 0.35 -0.56 -0.01 0.99 0.04 0.00 0.00 177.00 177.82 2kpu s THR 10 N -2.52 4.18 -0.14 1.26 2.01 -1.26 -0.70 115.64 118.46 2kpu s THR 10 Ca 0.58 -0.26 -0.06 0.00 0.31 0.00 0.00 61.69 62.26 2kpu s THR 10 Cb -0.08 -2.84 -0.04 0.00 0.01 0.00 0.00 72.50 69.55 2kpu s THR 10 CO 0.36 0.50 0.08 -0.22 -0.69 0.00 0.00 174.62 174.65 2kpu s LEU 11 N 0.23 3.99 -0.45 4.42 2.96 0.14 -4.96 118.68 125.01 2kpu s LEU 11 Ca -0.00 0.23 -0.15 0.00 -0.22 0.00 0.00 54.13 53.99 2kpu s LEU 11 Cb -0.13 -1.98 0.06 0.00 0.50 0.00 0.00 46.19 44.64 2kpu s LEU 11 CO 0.02 0.30 0.36 -0.89 -1.32 0.00 0.00 176.35 174.82 2kpu s THR 12 N -0.36 5.14 0.22 3.68 2.01 -1.26 -1.90 115.64 123.17 2kpu s THR 12 Ca 0.10 -1.00 0.05 0.00 0.31 0.00 0.00 61.69 61.15 2kpu s THR 12 Cb -0.12 -4.02 -0.03 0.00 0.01 0.00 0.00 72.50 68.33 2kpu s THR 12 CO 0.02 -0.51 0.26 -0.76 -0.69 0.00 0.00 174.62 172.94 2kpu s LEU 13 N 1.63 4.08 -0.09 4.42 1.43 -0.57 -4.94 118.68 124.63 2kpu s LEU 13 Ca 0.04 -0.05 -0.10 0.00 -1.03 0.00 0.00 54.13 52.99 2kpu s LEU 13 Cb -0.23 -2.63 -0.05 0.00 0.03 0.00 0.00 46.19 43.31 2kpu s LEU 13 CO 0.07 -0.02 0.23 -0.55 0.23 0.00 0.00 176.35 176.31 2kpu s SER 14 N -3.67 6.50 -0.12 2.29 0.15 -1.26 0.06 113.70 117.65 2kpu s SER 14 Ca 0.33 0.59 -0.29 0.00 0.70 0.00 0.00 55.95 57.28 2kpu s SER 14 Cb -0.09 -2.13 -0.01 0.00 -1.71 0.00 0.00 66.02 62.08 2kpu s SER 14 CO 0.27 0.35 1.02 -0.22 1.20 0.00 0.00 173.24 175.85 2kpu s LEU 15 N -0.84 4.22 0.23 3.45 2.96 -0.96 -2.50 118.68 125.24 2kpu s LEU 15 Ca 0.17 1.51 0.10 0.00 -0.22 0.00 0.00 54.13 55.70 2kpu s LEU 15 Cb -0.13 -3.55 -0.04 0.00 0.50 0.00 0.00 46.19 42.96 2kpu s LEU 15 CO 0.06 -0.48 -0.13 0.27 -1.32 0.00 0.00 176.35 174.75 2kpu s ILE 16 N 2.20 2.90 -0.28 6.68 -4.36 0.72 -4.73 121.20 124.33 2kpu s ILE 16 Ca 0.48 -1.97 -0.22 0.00 -0.26 0.00 0.00 60.65 58.67 2kpu s ILE 16 Cb -0.18 -2.48 -0.01 0.00 1.25 0.00 0.00 42.46 41.05 2kpu s ILE 16 CO 0.16 -0.24 0.72 0.00 0.24 0.00 0.00 174.94 175.82 2kpu s ALA 17 N -2.03 3.58 -0.10 2.27 0.00 -1.26 -2.22 121.76 121.99 2kpu s ALA 17 Ca 0.27 -0.40 0.02 0.00 0.00 0.00 0.00 51.96 51.84 2kpu s ALA 17 Cb -0.07 -3.18 -0.01 0.00 0.00 0.00 0.00 23.12 19.86 2kpu s ALA 17 CO 0.15 -1.00 -0.16 0.21 0.00 0.00 0.00 175.76 174.96 2kpu s LYS 18 N 2.73 3.10 -1.92 0.00 2.20 -0.80 -4.56 119.74 120.48 2kpu s LYS 18 Ca 0.30 -0.74 0.00 0.00 -0.36 0.00 0.00 55.97 55.16 2kpu s LYS 18 Cb -0.15 -2.48 0.00 0.00 -1.51 0.00 0.00 37.83 33.69 2kpu s LYS 18 CO 0.10 0.29 0.00 0.09 -0.36 0.00 0.00 175.35 175.47 2kpu n ASN 19 N 3.27 -5.73 -4.66 1.43 3.02 -1.26 -1.15 115.26 110.18 2kpu n ASN 19 Ca -0.18 0.18 -0.43 0.00 -0.03 0.00 0.00 54.58 54.12 2kpu n ASN 19 Cb 0.53 -4.85 -0.02 0.00 -0.61 0.00 0.00 39.78 34.82 2kpu n ASN 19 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 2kpu s THR 20 N -2.93 4.62 0.85 3.41 2.01 -1.26 -3.28 115.64 119.06 2kpu s THR 20 Ca 0.00 1.95 -0.11 0.00 0.31 0.00 0.00 61.69 63.84 2kpu s THR 20 Cb 0.00 -4.30 0.11 0.00 0.01 0.00 0.00 72.50 68.32 2kpu s THR 20 CO 0.00 -0.22 1.15 -2.84 -0.69 0.00 0.00 174.62 172.02 2kpu s PRO 21 N 3.29 1.48 0.00 4.92 0.02 -1.26 -4.92 135.00 138.53 2kpu s PRO 21 Ca 0.45 1.53 0.29 0.00 0.02 0.00 0.00 61.00 63.29 2kpu s PRO 21 Cb -0.15 -1.78 1.36 0.00 0.02 0.00 0.00 34.50 33.94 2kpu s PRO 21 CO 0.08 -2.29 1.98 0.00 -0.33 0.00 0.00 177.00 176.44 2kpu n ALA 22 N -3.78 2.39 1.24 -1.55 0.00 -1.26 -2.71 120.51 114.83 2kpu n ALA 22 Ca 0.12 -0.12 0.13 0.00 0.00 0.00 0.00 53.44 53.57 2kpu n ALA 22 Cb 0.52 -1.47 0.44 0.00 0.00 0.00 0.00 19.45 18.93 2kpu n ALA 22 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2kpu n ASN 23 N -1.40 0.75 -4.37 0.00 3.02 -1.26 -4.62 115.26 107.37 2kpu n ASN 23 Ca 0.10 -0.65 -0.33 0.00 -0.03 0.00 0.00 54.58 53.67 2kpu n ASN 23 Cb 0.29 0.07 -0.14 0.00 -0.61 0.00 0.00 39.78 39.38 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 2kpu s SER 24 N -2.59 3.94 -0.14 6.41 1.04 -1.10 -0.27 113.70 120.99 2kpu s SER 24 Ca 0.23 -0.33 0.00 0.00 0.48 0.00 0.00 55.95 56.34 2kpu s SER 24 Cb 0.19 -1.50 0.02 0.00 0.10 0.00 0.00 66.02 64.83 2kpu s SER 24 CO 0.53 0.19 -0.14 -0.32 0.98 0.00 0.00 173.24 174.48 2kpu s MET 25 N 0.22 2.24 -0.16 4.02 0.00 0.10 -4.72 119.30 120.99 2kpu s MET 25 Ca -0.09 -0.54 -0.27 0.00 0.00 0.00 0.00 55.69 54.79 2kpu s MET 25 Cb -0.15 -2.05 -0.01 0.00 0.00 0.00 0.00 34.83 32.62 2kpu s MET 25 CO 0.05 -0.22 0.93 0.42 0.00 0.00 0.00 175.02 176.20 2kpu s ILE 26 N 1.45 4.81 -0.06 10.11 1.01 -1.26 0.55 121.20 137.80 2kpu s ILE 26 Ca 0.04 1.85 -0.14 0.00 0.00 0.00 0.00 60.65 62.39 2kpu s ILE 26 Cb -0.13 -4.23 -0.10 0.00 0.01 0.00 0.00 42.46 38.01 2kpu s ILE 26 CO -0.10 -0.02 0.56 -0.03 0.00 0.00 0.00 174.94 175.36 2kpu h MET 27 N 7.28 -0.26 -7.18 2.79 1.85 -1.86 -3.45 114.93 114.10 2kpu h MET 27 Ca -0.28 0.02 -0.50 0.00 -0.61 0.00 0.00 59.70 58.33 2kpu h MET 27 Cb 1.12 0.06 0.09 0.00 0.43 0.00 0.00 31.60 33.30 2kpu h MET 27 CO 0.87 0.02 0.38 -0.08 -0.40 0.00 0.00 176.91 177.70 2kpu s THR 28 N -2.84 3.33 0.01 -0.77 -1.32 -1.26 -5.02 115.64 107.77 2kpu s THR 28 Ca -0.08 0.65 -0.13 0.00 -1.21 0.00 0.00 61.69 60.92 2kpu s THR 28 Cb 0.00 -3.18 -0.06 0.00 -1.51 0.00 0.00 72.50 67.76 2kpu s THR 28 CO 0.29 -0.35 0.38 -0.54 -2.21 0.00 0.00 174.62 172.19 2kpu s LYS 29 N -3.96 3.83 -0.21 7.08 1.02 -1.26 -4.96 119.74 121.29 2kpu s LYS 29 Ca 0.67 0.31 -0.29 0.00 0.02 0.00 0.00 55.97 56.68 2kpu s LYS 29 Cb -0.20 -3.17 -0.03 0.00 -0.52 0.00 0.00 37.83 33.91 2kpu s LYS 29 CO 0.38 0.67 1.74 -0.51 -0.92 0.00 0.00 175.35 176.72 2kpu s LEU 30 N -1.26 3.85 1.00 3.17 1.43 -1.26 -4.98 118.68 120.63 2kpu s LEU 30 Ca 0.25 1.73 -0.14 0.00 -1.03 0.00 0.00 54.13 54.93 2kpu s LEU 30 Cb -0.16 -3.53 0.19 0.00 0.03 0.00 0.00 46.19 42.72 2kpu s LEU 30 CO 0.14 -1.37 1.15 -2.84 0.23 0.00 0.00 176.35 173.66 2kpu s PRO 31 N 4.96 0.40 0.07 1.29 0.02 -1.26 -4.52 135.00 135.96 2kpu s PRO 31 Ca 0.77 0.13 -0.27 0.00 0.02 0.00 0.00 61.00 61.66 2kpu s PRO 31 Cb -0.27 -1.77 -0.05 0.00 0.02 0.00 0.00 34.50 32.42 2kpu s PRO 31 CO 0.32 -2.67 0.86 -1.12 -0.33 0.00 0.00 177.00 174.06 2kpu s SER 32 N -4.04 7.34 -0.06 2.53 0.01 -1.26 -2.25 113.70 115.97 2kpu s SER 32 Ca 0.67 1.61 -0.13 0.00 1.31 0.00 0.00 55.95 59.41 2kpu s SER 32 Cb -0.13 -2.52 -0.05 0.00 0.21 0.00 0.00 66.02 63.53 2kpu s SER 32 CO 0.54 -0.03 0.33 0.68 0.41 0.00 0.00 173.24 175.17 2kpu s VAL 33 N 0.02 5.19 -0.45 3.43 -7.23 0.11 -4.79 120.40 116.68 2kpu s VAL 33 Ca 0.43 0.65 -0.11 0.00 -1.81 0.00 0.00 61.98 61.13 2kpu s VAL 33 Cb -0.22 -3.63 0.09 0.00 0.56 0.00 0.00 36.38 33.18 2kpu s VAL 33 CO 0.26 0.55 0.32 -0.60 -0.31 0.00 0.00 175.10 175.32 2kpu s ARG 34 N -0.77 2.69 -0.14 4.82 3.52 0.18 -1.51 118.95 127.74 2kpu s ARG 34 Ca 0.21 -1.51 0.01 0.00 -0.13 0.00 0.00 55.73 54.30 2kpu s ARG 34 Cb -0.15 -3.92 0.00 0.00 -1.56 0.00 0.00 34.95 29.32 2kpu s ARG 34 CO 0.10 -1.04 -0.17 0.14 -0.81 0.00 0.00 175.30 173.51 2kpu s VAL 35 N 1.47 2.49 0.04 7.11 -7.23 -0.80 -2.00 120.40 121.48 2kpu s VAL 35 Ca 0.04 -0.84 -0.13 0.00 -1.81 0.00 0.00 61.98 59.24 2kpu s VAL 35 Cb -0.24 -2.03 -0.06 0.00 0.56 0.00 0.00 36.38 34.61 2kpu s VAL 35 CO 0.03 0.53 0.43 -0.75 -0.31 0.00 0.00 175.10 175.02 2kpu s LYS 36 N 0.74 3.89 0.04 4.82 2.20 -0.82 0.28 119.74 130.89 2kpu s LYS 36 Ca -0.07 0.37 0.08 0.00 -0.36 0.00 0.00 55.97 55.99 2kpu s LYS 36 Cb -0.16 -3.13 -0.03 0.00 -1.51 0.00 0.00 37.83 33.00 2kpu s LYS 36 CO 0.01 0.63 -0.23 0.95 -0.36 0.00 0.00 175.35 176.35 2kpu s THR 37 N -1.21 2.42 -0.46 3.43 -4.23 0.12 0.17 115.64 115.88 2kpu s THR 37 Ca 0.28 -1.29 -0.18 0.00 -1.18 0.00 0.00 61.69 59.32 2kpu s THR 37 Cb -0.16 -1.98 0.05 0.00 1.34 0.00 0.00 72.50 71.75 2kpu s THR 37 CO 0.15 0.36 0.50 -0.70 -0.54 0.00 0.00 174.62 174.40 2kpu s GLU 38 N -1.31 3.09 0.00 3.99 2.12 0.24 -3.23 118.70 123.60 2kpu s GLU 38 Ca 0.13 -0.92 0.00 0.00 0.36 0.00 0.00 54.97 54.54 2kpu s GLU 38 Cb -0.10 -4.05 0.00 0.00 0.26 0.00 0.00 34.13 30.24 2kpu s GLU 38 CO 0.03 -1.03 0.00 0.41 -0.54 0.00 0.00 175.26 174.13 2kpu n GLY 39 N 5.15 0.20 3.14 -1.50 0.00 -1.26 -2.42 105.19 108.49 2kpu n GLY 39 Ca -0.08 -1.00 -0.12 0.00 0.00 0.00 0.00 46.02 44.83 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 2kpu s TYR 40 N -3.49 -0.49 -0.38 1.61 5.04 -1.26 -2.95 117.35 115.43 2kpu s TYR 40 Ca 0.00 1.07 -0.11 0.00 -2.44 0.00 0.00 57.07 55.59 2kpu s TYR 40 Cb 0.00 0.13 0.04 0.00 0.35 0.00 0.00 41.96 42.48 2kpu s TYR 40 CO 0.00 -0.32 0.22 0.54 -1.34 0.00 0.00 175.55 174.65 2kpu s ASN 41 N 1.70 5.73 -0.01 4.32 2.20 -1.26 -4.96 114.94 122.66 2kpu s ASN 41 Ca -0.06 -1.09 -0.23 0.00 -0.94 0.00 0.00 52.86 50.53 2kpu s ASN 41 Cb -0.10 -2.02 -0.19 0.00 -2.00 0.00 0.00 41.25 36.94 2kpu s ASN 41 CO -0.10 -0.42 1.23 -0.65 -2.94 0.00 0.00 177.10 174.22 2kpu h PRO 42 N 8.44 0.18 0.00 3.55 0.11 -2.03 -3.46 132.00 138.79 2kpu h PRO 42 Ca -0.25 -0.12 0.00 0.00 0.11 0.00 0.00 66.00 65.74 2kpu h PRO 42 Cb 1.10 0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.22 2kpu h PRO 42 CO 0.69 0.70 0.00 0.43 -0.21 0.00 0.00 178.00 179.60 2kpu n SER 43 N -4.65 0.05 -1.81 -2.05 7.64 -1.26 -5.15 113.62 106.38 2kpu n SER 43 Ca -0.08 0.05 0.00 0.00 1.01 0.00 0.00 58.87 59.85 2kpu n SER 43 Cb 0.36 0.01 0.00 0.00 -1.01 0.00 0.00 64.21 63.57 2kpu n SER 43 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 2kpu n ILE 44 N -2.63-11.12 -2.73 0.44 2.08 -1.26 -4.82 119.36 99.31 2kpu n ILE 44 Ca 0.00 2.66 -0.42 0.00 0.56 0.00 0.00 62.75 65.55 2kpu n ILE 44 Cb 0.00 -4.96 -0.03 0.00 -0.75 0.00 0.00 39.64 33.90 2kpu n ILE 44 CO 0.00 0.00 0.00 0.21 0.56 0.00 0.00 176.55 177.32 2kpu s ASN 45 N -0.42 6.54 0.00 4.38 2.47 -1.26 -4.79 114.94 121.86 2kpu s ASN 45 Ca 0.00 -1.67 0.08 0.00 0.42 0.00 0.00 52.86 51.70 2kpu s ASN 45 Cb 0.00 -2.49 0.51 0.00 -1.45 0.00 0.00 41.25 37.82 2kpu s ASN 45 CO 0.00 -1.32 1.25 0.52 -3.72 0.00 0.00 177.10 173.84 2kpu n VAL 46 N 6.22 0.00 0.19 -5.21 0.31 -1.26 -2.28 118.33 116.30 2kpu n VAL 46 Ca 0.27 0.00 0.11 0.00 -0.01 0.00 0.00 64.34 64.71 2kpu n VAL 46 Cb 0.50 -0.19 0.12 0.00 -0.91 0.00 0.00 33.84 33.36 2kpu n VAL 46 CO 0.00 0.00 0.00 0.78 -1.32 0.00 0.00 176.83 176.29 2kpu h ASN 47 N 0.00 0.00 0.00 4.52 2.35 -2.01 -3.35 115.58 117.09 2kpu h ASN 47 Ca 0.00 0.00 -0.25 0.00 -0.55 0.00 0.00 56.30 55.50 2kpu h ASN 47 Cb 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 38.32 38.32 2kpu h ASN 47 CO 0.00 0.02 -1.93 -0.62 -1.65 0.00 0.00 177.43 173.25 2kpu n GLU 48 N -3.00 1.11 -2.83 0.81 -0.58 -0.97 -4.97 120.64 110.22 2kpu n GLU 48 Ca 0.03 0.05 -0.42 0.00 -0.42 0.00 0.00 57.16 56.40 2kpu n GLU 48 Cb 0.55 -1.34 -0.04 0.00 -0.57 0.00 0.00 31.44 30.04 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 2kpu s LEU 49 N -5.49 4.21 0.30 -4.62 1.43 -1.04 -5.02 118.68 108.45 2kpu s LEU 49 Ca -0.15 1.30 -0.04 0.00 -1.03 0.00 0.00 54.13 54.21 2kpu s LEU 49 Cb 0.05 -3.34 -0.01 0.00 0.03 0.00 0.00 46.19 42.93 2kpu s LEU 49 CO 0.46 -0.40 0.42 -0.36 0.23 0.00 0.00 176.35 176.70 2kpu s PHE 50 N 2.02 0.97 -0.03 0.29 0.08 -1.26 -4.71 117.98 115.33 2kpu s PHE 50 Ca 0.42 -1.21 0.06 0.00 0.12 0.00 0.00 56.93 56.32 2kpu s PHE 50 Cb -0.17 -0.12 -0.01 0.00 -0.57 0.00 0.00 43.02 42.15 2kpu s PHE 50 CO 0.14 -1.03 -0.21 0.00 -0.10 0.00 0.00 175.22 174.03 2kpu s ALA 51 N -3.42 1.78 0.10 5.36 0.00 -1.04 -2.16 121.76 122.38 2kpu s ALA 51 Ca 0.30 -0.87 0.01 0.00 0.00 0.00 0.00 51.96 51.41 2kpu s ALA 51 Cb 0.01 -0.52 -0.04 0.00 0.00 0.00 0.00 23.12 22.56 2kpu s ALA 51 CO 0.17 0.38 -0.05 1.52 0.00 0.00 0.00 175.76 177.78 2kpu s TYR 52 N -0.24 0.89 -0.17 0.00 -0.85 -0.07 -0.20 117.35 116.71 2kpu s TYR 52 Ca 0.01 -0.96 -0.02 0.00 -0.52 0.00 0.00 57.07 55.58 2kpu s TYR 52 Cb -0.11 -0.52 -0.01 0.00 0.38 0.00 0.00 41.96 41.70 2kpu s TYR 52 CO 0.01 -0.21 -0.09 0.14 -1.52 0.00 0.00 175.55 173.88 2kpu s VAL 53 N -3.69 3.20 -0.58 -3.49 -7.23 -0.94 -0.33 120.40 107.33 2kpu s VAL 53 Ca 0.13 -0.59 -0.21 0.00 -1.81 0.00 0.00 61.98 59.51 2kpu s VAL 53 Cb 0.06 -2.39 0.07 0.00 0.56 0.00 0.00 36.38 34.68 2kpu s VAL 53 CO -0.04 0.49 0.78 -0.62 -0.31 0.00 0.00 175.10 175.40 2kpu s ASP 54 N 0.79 6.21 -0.08 4.85 -1.08 -1.26 -1.91 116.67 124.19 2kpu s ASP 54 Ca -0.03 -1.02 0.12 0.00 -0.52 0.00 0.00 52.55 51.09 2kpu s ASP 54 Cb -0.15 -2.35 0.48 0.00 -1.46 0.00 0.00 42.92 39.44 2kpu s ASP 54 CO 0.01 -1.15 1.33 0.18 0.52 0.00 0.00 175.17 176.06 2kpu n LEU 55 N 6.81 3.34 -4.58 -1.34 4.77 -0.30 -4.82 117.00 120.87 2kpu n LEU 55 Ca -0.06 -1.69 -0.42 0.00 -0.03 0.00 0.00 56.01 53.82 2kpu n LEU 55 Cb 0.45 -0.48 -0.03 0.00 -2.33 0.00 0.00 43.42 41.04 2kpu n LEU 55 CO 0.59 0.57 1.35 -0.55 -1.33 0.00 0.00 177.39 178.02 2kpu s SER 56 N -0.74 6.01 0.00 -1.43 0.15 -1.21 -2.33 113.70 114.15 2kpu s SER 56 Ca 0.34 0.57 0.00 0.00 0.70 0.00 0.00 55.95 57.56 2kpu s SER 56 Cb 0.22 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.99 2kpu s SER 56 CO 0.16 -1.75 0.00 0.61 1.20 0.00 0.00 173.24 173.46 2kpu n GLY 57 N 5.31 1.16 3.35 9.45 0.00 -1.26 -5.10 105.19 118.10 2kpu n GLY 57 Ca 0.16 -0.31 -0.30 0.00 0.00 0.00 0.00 46.02 45.58 2kpu n GLY 57 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kpu s SER 58 N -2.40 3.18 0.18 1.61 0.01 -0.98 -5.14 113.70 110.16 2kpu s SER 58 Ca 0.00 -0.63 0.00 0.00 1.31 0.00 0.00 55.95 56.63 2kpu s SER 58 Cb 0.00 -0.27 -0.04 0.00 0.21 0.00 0.00 66.02 65.92 2kpu s SER 58 CO 0.00 0.24 0.35 -1.61 0.41 0.00 0.00 173.24 172.62 2kpu s GLU 59 N -1.45 3.49 1.11 12.44 2.02 -1.26 -5.07 118.70 129.98 2kpu s GLU 59 Ca 0.12 -0.42 -0.13 0.00 0.02 0.00 0.00 54.97 54.57 2kpu s GLU 59 Cb -0.10 -2.89 0.25 0.00 0.10 0.00 0.00 34.13 31.49 2kpu s GLU 59 CO 0.03 0.45 1.05 -2.14 0.02 0.00 0.00 175.26 174.67 2kpu s PRO 60 N -3.23 -0.46 0.00 0.39 0.02 -1.26 -4.87 135.00 125.59 2kpu s PRO 60 Ca 0.37 0.66 0.00 0.00 0.02 0.00 0.00 61.00 62.05 2kpu s PRO 60 Cb -0.11 -1.62 0.00 0.00 0.02 0.00 0.00 34.50 32.79 2kpu s PRO 60 CO 0.29 -3.37 0.00 0.41 -0.33 0.00 0.00 177.00 174.00 2kpu n GLY 61 N -0.00 -3.49 3.57 0.52 0.00 0.16 -4.86 105.19 101.08 2kpu n GLY 61 Ca 0.04 -2.12 -0.43 0.00 0.00 0.00 0.00 46.02 43.51 2kpu n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kpu s GLU 62 N -0.77 3.57 0.10 1.61 2.02 -1.26 -0.72 118.70 123.25 2kpu s GLU 62 Ca 0.00 0.15 0.06 0.00 0.02 0.00 0.00 54.97 55.20 2kpu s GLU 62 Cb 0.00 -3.89 -0.03 0.00 0.10 0.00 0.00 34.13 30.30 2kpu s GLU 62 CO 0.00 -1.08 -0.15 -1.01 0.02 0.00 0.00 175.26 173.03 2kpu s HIS 63 N 3.44 1.40 -0.58 1.61 3.76 -0.59 -4.94 115.29 119.41 2kpu s HIS 63 Ca 0.34 -0.49 -0.22 0.00 -0.15 0.00 0.00 55.06 54.54 2kpu s HIS 63 Cb -0.12 -0.76 0.06 0.00 1.11 0.00 0.00 32.58 32.88 2kpu s HIS 63 CO 0.22 0.12 0.83 -0.51 -0.85 0.00 0.00 174.74 174.56 2kpu s ASP 64 N -2.05 6.24 0.06 1.40 1.01 -1.26 -0.51 116.67 121.56 2kpu s ASP 64 Ca 0.04 -0.84 -0.05 0.00 0.71 0.00 0.00 52.55 52.41 2kpu s ASP 64 Cb -0.08 -2.37 -0.05 0.00 1.01 0.00 0.00 42.92 41.43 2kpu s ASP 64 CO 0.03 -1.19 0.29 -0.31 0.21 0.00 0.00 175.17 174.20 2kpu s TYR 65 N 3.46 3.53 -0.16 4.23 2.02 0.11 -4.82 117.35 125.72 2kpu s TYR 65 Ca 0.21 0.50 -0.22 0.00 -0.37 0.00 0.00 57.07 57.20 2kpu s TYR 65 Cb -0.17 -1.95 -0.03 0.00 -0.40 0.00 0.00 41.96 39.41 2kpu s TYR 65 CO 0.13 0.55 0.67 -1.21 -1.57 0.00 0.00 175.55 174.12 2kpu s GLU 66 N -2.18 4.28 -0.40 -0.62 2.02 -1.26 -0.46 118.70 120.08 2kpu s GLU 66 Ca 0.33 0.74 -0.29 0.00 0.02 0.00 0.00 54.97 55.77 2kpu s GLU 66 Cb -0.13 -3.54 0.01 0.00 0.10 0.00 0.00 34.13 30.57 2kpu s GLU 66 CO 0.21 -0.17 1.42 0.08 0.02 0.00 0.00 175.26 176.82 2kpu s VAL 67 N 1.64 3.91 -0.44 2.63 1.01 0.51 -4.54 120.40 125.12 2kpu s VAL 67 Ca 0.32 0.94 -0.14 0.00 0.00 0.00 0.00 61.98 63.10 2kpu s VAL 67 Cb -0.16 -4.17 0.06 0.00 0.00 0.00 0.00 36.38 32.11 2kpu s VAL 67 CO 0.12 -0.71 0.34 -0.54 0.00 0.00 0.00 175.10 174.31 2kpu s LYS 68 N 4.88 2.88 -0.03 2.72 1.02 0.55 -4.92 119.74 126.85 2kpu s LYS 68 Ca 0.62 -1.31 -0.17 0.00 0.02 0.00 0.00 55.97 55.13 2kpu s LYS 68 Cb -0.14 -4.00 -0.05 0.00 -0.52 0.00 0.00 37.83 33.11 2kpu s LYS 68 CO 0.32 -0.95 0.47 0.08 -0.92 0.00 0.00 175.35 174.34 2kpu s VAL 69 N 1.59 5.02 -0.12 3.17 1.01 -1.26 -0.89 120.40 128.92 2kpu s VAL 69 Ca 0.04 0.96 -0.30 0.00 0.00 0.00 0.00 61.98 62.68 2kpu s VAL 69 Cb -0.23 -3.79 -0.02 0.00 0.00 0.00 0.00 36.38 32.34 2kpu s VAL 69 CO 0.06 0.48 1.25 -1.61 0.00 0.00 0.00 175.10 175.28 2kpu s GLU 70 N -0.47 4.28 0.41 2.72 0.41 -0.92 -4.99 118.70 120.15 2kpu s GLU 70 Ca 0.26 1.68 -0.26 0.00 -0.41 0.00 0.00 54.97 56.24 2kpu s GLU 70 Cb -0.17 -3.69 -0.10 0.00 -1.78 0.00 0.00 34.13 28.40 2kpu s GLU 70 CO 0.13 -0.61 1.26 -2.30 -0.49 0.00 0.00 175.26 173.25 2kpu n PRO 71 N 6.07 1.92 -2.76 0.39 -0.02 -1.26 -4.76 135.00 134.57 2kpu n PRO 71 Ca 0.13 0.68 -0.42 0.00 -2.02 0.00 0.00 63.50 61.87 2kpu n PRO 71 Cb 0.45 -2.36 -0.03 0.00 -0.02 0.00 0.00 33.50 31.54 2kpu n PRO 71 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2kpu s ILE 72 N -1.19 4.75 0.49 4.25 -1.09 -1.26 -5.02 121.20 122.12 2kpu s ILE 72 Ca 0.60 1.83 -0.23 0.00 -2.23 0.00 0.00 60.65 60.62 2kpu s ILE 72 Cb -0.52 -4.22 -0.07 0.00 -1.58 0.00 0.00 42.46 36.07 2kpu s ILE 72 CO 0.58 -0.13 1.25 -2.84 -1.23 0.00 0.00 174.94 172.57 2kpu s PRO 73 N 3.02 3.55 0.00 2.79 0.02 -1.26 -3.54 135.00 139.58 2kpu s PRO 73 Ca 0.40 1.98 0.00 0.00 0.02 0.00 0.00 61.00 63.40 2kpu s PRO 73 Cb -0.15 -2.38 0.00 0.00 0.02 0.00 0.00 34.50 31.98 2kpu s PRO 73 CO 0.07 -0.78 0.00 0.09 -0.33 0.00 0.00 177.00 176.05 2kpu n ASN 74 N -0.63 0.00 -4.88 2.53 3.02 -1.26 -4.91 115.26 109.14 2kpu n ASN 74 Ca 0.08 0.00 -0.24 0.00 -0.03 0.00 0.00 54.58 54.39 2kpu n ASN 74 Cb 0.47 0.00 -0.04 0.00 -0.61 0.00 0.00 39.78 39.60 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2kpu s ILE 75 N 0.00 4.85 0.12 2.41 1.01 -1.23 -5.06 121.20 123.30 2kpu s ILE 75 Ca 0.00 -1.05 -0.11 0.00 0.00 0.00 0.00 60.65 59.49 2kpu s ILE 75 Cb 0.00 -3.56 -0.06 0.00 0.01 0.00 0.00 42.46 38.85 2kpu s ILE 75 CO 0.00 -0.22 0.45 -0.75 0.00 0.00 0.00 174.94 174.43 2kpu s LYS 76 N -3.53 3.81 0.05 2.79 2.20 -1.02 -4.58 119.74 119.47 2kpu s LYS 76 Ca 0.33 0.25 -0.09 0.00 -0.36 0.00 0.00 55.97 56.09 2kpu s LYS 76 Cb -0.09 -2.93 -0.05 0.00 -1.51 0.00 0.00 37.83 33.25 2kpu s LYS 76 CO 0.26 0.50 0.36 -1.50 -0.36 0.00 0.00 175.35 174.61 2kpu s ILE 77 N -1.49 5.16 0.00 5.43 2.07 -1.26 0.83 121.20 131.94 2kpu s ILE 77 Ca 0.37 0.39 0.00 0.00 -1.41 0.00 0.00 60.65 60.00 2kpu s ILE 77 Cb -0.14 -3.62 0.00 0.00 0.13 0.00 0.00 42.46 38.83 2kpu s ILE 77 CO 0.19 0.34 0.00 0.52 -1.91 0.00 0.00 174.94 174.08 2kpu n VAL 78 N 1.05 0.00 -4.40 4.00 0.31 0.13 -4.71 118.33 114.70 2kpu n VAL 78 Ca -0.10 0.12 -0.30 0.00 -0.01 0.00 0.00 64.34 64.06 2kpu n VAL 78 Cb 0.52 -1.09 -0.12 0.00 -0.91 0.00 0.00 33.84 32.25 2kpu n VAL 78 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 2kpu s GLU 79 N -0.91 1.83 -0.24 5.55 2.56 -1.01 -4.93 118.70 121.55 2kpu s GLU 79 Ca 0.00 -1.14 -0.02 0.00 0.00 0.00 0.00 54.97 53.81 2kpu s GLU 79 Cb 0.00 -2.12 0.07 0.00 2.00 0.00 0.00 34.13 34.09 2kpu s GLU 79 CO 0.00 0.49 0.04 0.42 -0.56 0.00 0.00 175.26 175.65 2kpu s ILE 80 N -1.08 0.82 -0.04 -3.70 1.01 -1.26 -1.94 121.20 115.01 2kpu s ILE 80 Ca 0.17 -0.94 -0.00 0.00 0.00 0.00 0.00 60.65 59.88 2kpu s ILE 80 Cb -0.11 -1.37 0.03 0.00 0.01 0.00 0.00 42.46 41.02 2kpu s ILE 80 CO 0.09 -0.33 0.01 -0.55 0.00 0.00 0.00 174.94 174.16 2kpu s SER 81 N 1.70 0.74 0.92 3.58 0.15 -0.85 -4.11 113.70 115.84 2kpu s SER 81 Ca 0.01 -0.02 -0.14 0.00 0.70 0.00 0.00 55.95 56.50 2kpu s SER 81 Cb -0.17 -0.25 0.18 0.00 -1.71 0.00 0.00 66.02 64.07 2kpu s SER 81 CO -0.13 -0.14 1.27 -2.16 1.20 0.00 0.00 173.24 173.29 2kpu s PRO 82 N 1.35 0.84 -0.10 5.44 0.04 -1.26 0.49 135.00 141.80 2kpu s PRO 82 Ca -0.05 -0.47 -0.04 0.00 0.04 0.00 0.00 61.00 60.48 2kpu s PRO 82 Cb -0.13 -1.91 -0.05 0.00 0.04 0.00 0.00 34.50 32.45 2kpu s PRO 82 CO -0.02 -2.25 -0.12 -2.13 0.04 0.00 0.00 177.00 172.52 2kpu n ARG 83 N -3.62 0.22 -4.12 4.56 0.63 -1.26 -4.83 116.66 108.25 2kpu n ARG 83 Ca 0.15 0.09 -0.29 0.00 -0.92 0.00 0.00 57.85 56.87 2kpu n ARG 83 Cb 0.60 -0.95 -0.17 0.00 0.45 0.00 0.00 32.46 32.39 2kpu n ARG 83 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 2kpu s VAL 84 N -2.19 1.47 -0.10 5.15 1.01 -1.26 -0.36 120.40 124.12 2kpu s VAL 84 Ca -0.14 -0.58 0.00 0.00 0.00 0.00 0.00 61.98 61.26 2kpu s VAL 84 Cb 0.05 -1.38 -0.02 0.00 0.00 0.00 0.00 36.38 35.02 2kpu s VAL 84 CO 0.19 0.44 -0.09 0.68 0.00 0.00 0.00 175.10 176.32 2kpu s VAL 85 N 1.38 3.47 -0.46 2.92 -7.23 0.39 -4.88 120.40 116.00 2kpu s VAL 85 Ca 0.02 -0.54 -0.27 0.00 -1.81 0.00 0.00 61.98 59.38 2kpu s VAL 85 Cb -0.13 -2.44 0.03 0.00 0.56 0.00 0.00 36.38 34.39 2kpu s VAL 85 CO -0.08 0.56 1.01 -0.89 -0.31 0.00 0.00 175.10 175.39 2kpu s THR 86 N -0.29 4.38 -0.15 5.32 2.01 -1.26 0.05 115.64 125.69 2kpu s THR 86 Ca 0.03 0.95 -0.03 0.00 0.31 0.00 0.00 61.69 62.95 2kpu s THR 86 Cb -0.13 -4.50 -0.02 0.00 0.01 0.00 0.00 72.50 67.86 2kpu s THR 86 CO 0.03 -0.89 -0.06 -0.76 -0.69 0.00 0.00 174.62 172.24 2kpu s LEU 87 N 4.01 3.07 -0.48 4.42 1.43 0.34 -4.91 118.68 126.56 2kpu s LEU 87 Ca 0.41 -0.21 -0.20 0.00 -1.03 0.00 0.00 54.13 53.11 2kpu s LEU 87 Cb -0.09 -1.73 0.04 0.00 0.03 0.00 0.00 46.19 44.44 2kpu s LEU 87 CO 0.28 0.15 0.62 -1.58 0.23 0.00 0.00 176.35 176.06 2kpu s GLN 88 N 0.45 3.17 -0.22 1.70 0.74 -1.26 -1.53 119.66 122.71 2kpu s GLN 88 Ca -0.05 -0.70 -0.17 0.00 0.05 0.00 0.00 55.36 54.48 2kpu s GLN 88 Cb -0.15 -4.04 -0.03 0.00 1.10 0.00 0.00 33.01 29.89 2kpu s GLN 88 CO 0.03 -1.14 0.45 -0.51 -0.55 0.00 0.00 175.29 173.58 2kpu s LEU 89 N 2.69 4.13 0.28 3.68 1.43 0.10 -2.41 118.68 128.58 2kpu s LEU 89 Ca 0.18 0.55 0.06 0.00 -1.03 0.00 0.00 54.13 53.88 2kpu s LEU 89 Cb -0.17 -2.59 -0.02 0.00 0.03 0.00 0.00 46.19 43.43 2kpu s LEU 89 CO 0.14 -0.15 0.38 -1.61 0.23 0.00 0.00 176.35 175.35 2kpu s GLU 90 N 1.63 3.27 -0.28 1.70 2.02 0.19 0.40 118.70 127.62 2kpu s GLU 90 Ca 0.21 -0.89 -0.27 0.00 0.02 0.00 0.00 54.97 54.04 2kpu s GLU 90 Cb -0.15 -2.83 0.01 0.00 0.10 0.00 0.00 34.13 31.26 2kpu s GLU 90 CO 0.09 0.29 0.95 -1.01 0.02 0.00 0.00 175.26 175.60 2kpu s HIS 91 N -2.07 3.23 -0.88 1.61 3.76 -1.26 0.03 115.29 119.71 2kpu s HIS 91 Ca 0.38 1.14 -0.20 0.00 -0.15 0.00 0.00 55.06 56.24 2kpu s HIS 91 Cb -0.09 -3.38 0.12 0.00 1.11 0.00 0.00 32.58 30.34 2kpu s HIS 91 CO 0.29 -0.60 1.10 -1.58 -0.85 0.00 0.00 174.74 173.11 2kpu s HIS 92 N 3.24 3.02 -0.24 1.40 2.46 0.63 -4.81 115.29 120.99 2kpu s HIS 92 Ca 0.40 -1.22 -0.12 0.00 0.47 0.00 0.00 55.06 54.58 2kpu s HIS 92 Cb -0.14 -4.29 -0.05 0.00 -0.13 0.00 0.00 32.58 27.97 2kpu s HIS 92 CO 0.11 -1.53 0.25 -1.01 -2.47 0.00 0.00 174.74 170.09 2kpu s HIS 93 N 3.00 3.31 -0.24 3.88 3.76 -1.26 -4.39 115.29 123.35 2kpu s HIS 93 Ca 0.31 0.34 -0.08 0.00 -0.15 0.00 0.00 55.06 55.47 2kpu s HIS 93 Cb -0.07 -2.38 -0.04 0.00 1.11 0.00 0.00 32.58 31.21 2kpu s HIS 93 CO -0.06 -0.00 0.09 -1.58 -0.85 0.00 0.00 174.74 172.34 2kpu s HIS 94 N 1.29 3.14 0.04 1.40 2.46 -1.26 -5.02 115.29 117.34 2kpu s HIS 94 Ca 0.11 -0.22 -0.20 0.00 0.47 0.00 0.00 55.06 55.22 2kpu s HIS 94 Cb -0.14 -2.23 -0.10 0.00 -0.13 0.00 0.00 32.58 29.97 2kpu s HIS 94 CO 0.07 -0.22 1.30 1.25 -2.47 0.00 0.00 174.74 174.66 2kpu h HIS 95 N 7.97 -0.73 0.00 3.88 2.76 -2.05 -3.55 115.15 123.43 2kpu h HIS 95 Ca -0.37 -0.00 0.00 0.00 -2.20 0.00 0.00 60.37 57.80 2kpu h HIS 95 Cb 1.18 0.27 0.00 0.00 1.55 0.00 0.00 27.41 30.41 2kpu h HIS 95 CO 0.67 -0.38 0.00 1.58 -1.30 0.00 0.00 177.93 178.50