#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu n SER 2 N 0.00 0.47 -3.28 6.43 3.41 -1.26 -5.02 113.62 114.37 2kpu n SER 2 Ca 0.00 0.21 -0.16 0.00 -0.26 0.00 0.00 58.87 58.66 2kpu n SER 2 Cb 0.00 -0.58 0.10 0.00 -0.26 0.00 0.00 64.21 63.47 2kpu n SER 2 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kpu n GLN 3 N -2.92 -0.38 0.08 4.33 6.02 -1.26 -4.95 117.38 118.31 2kpu n GLN 3 Ca -0.03 -1.38 -0.06 0.00 -0.01 0.00 0.00 57.00 55.53 2kpu n GLN 3 Cb 0.10 -0.64 0.10 0.00 1.02 0.00 0.00 30.24 30.82 2kpu n GLN 3 CO 0.00 0.00 0.00 1.15 -1.01 0.00 0.00 177.06 177.20 2kpu h THR 4 N -1.07 1.40 0.00 5.09 2.02 -1.96 -2.98 112.91 115.42 2kpu h THR 4 Ca -0.23 -2.07 0.00 0.00 0.77 0.00 0.00 66.41 64.88 2kpu h THR 4 Cb 0.71 2.06 0.00 0.00 -1.74 0.00 0.00 68.15 69.18 2kpu h THR 4 CO 0.19 0.61 0.00 -0.07 0.37 0.00 0.00 175.52 176.62 2kpu h LEU 5 N 0.17 0.00 -0.74 2.58 3.38 -1.94 0.11 115.31 118.87 2kpu h LEU 5 Ca -0.01 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.84 2kpu h LEU 5 Cb 1.16 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.90 2kpu h LEU 5 CO 0.10 0.00 -0.58 0.44 0.09 0.00 0.00 178.44 178.49 2kpu h ASP 6 N 0.00 0.00 0.00 -0.43 5.19 -1.89 -3.17 116.42 116.12 2kpu h ASP 6 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 2kpu h ASP 6 Cb 0.28 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.79 2kpu h ASP 6 CO 0.00 0.58 -1.11 -1.14 -3.12 0.00 0.00 179.24 174.45 2kpu n ARG 7 N -3.69 0.76 -3.47 3.56 0.63 -0.22 -4.79 116.66 109.44 2kpu n ARG 7 Ca -0.01 -0.04 -0.28 0.00 -0.92 0.00 0.00 57.85 56.61 2kpu n ARG 7 Cb 0.61 -1.40 -0.12 0.00 0.45 0.00 0.00 32.46 32.00 2kpu n ARG 7 CO 0.00 0.00 0.00 0.34 -2.51 0.00 0.00 177.63 175.46 2kpu s ASP 8 N -3.10 2.90 0.01 6.15 2.15 0.21 -4.66 116.67 120.33 2kpu s ASP 8 Ca 0.04 -1.86 -0.30 0.00 0.43 0.00 0.00 52.55 50.86 2kpu s ASP 8 Cb 0.14 -0.27 -0.03 0.00 -0.30 0.00 0.00 42.92 42.46 2kpu s ASP 8 CO 0.78 -0.34 0.97 -2.84 -0.17 0.00 0.00 175.17 173.56 2kpu s PRO 9 N 1.41 4.57 -0.36 4.34 0.02 -1.24 -4.30 135.00 139.43 2kpu s PRO 9 Ca 0.15 1.40 -0.10 0.00 0.02 0.00 0.00 61.00 62.48 2kpu s PRO 9 Cb -0.20 -3.45 0.03 0.00 0.02 0.00 0.00 34.50 30.89 2kpu s PRO 9 CO -0.10 -0.02 0.18 0.99 -0.33 0.00 0.00 177.00 177.71 2kpu s THR 10 N 0.92 4.35 -0.06 0.99 2.01 -1.26 -1.53 115.64 121.06 2kpu s THR 10 Ca 0.51 -0.92 -0.15 0.00 0.31 0.00 0.00 61.69 61.44 2kpu s THR 10 Cb -0.21 -3.43 -0.05 0.00 0.01 0.00 0.00 72.50 68.82 2kpu s THR 10 CO 0.28 -0.21 0.40 -0.22 -0.69 0.00 0.00 174.62 174.18 2kpu s LEU 11 N 1.51 4.38 -0.29 4.42 2.96 0.45 -4.88 118.68 127.24 2kpu s LEU 11 Ca 0.01 0.83 0.00 0.00 -0.22 0.00 0.00 54.13 54.75 2kpu s LEU 11 Cb -0.19 -2.56 0.06 0.00 0.50 0.00 0.00 46.19 43.99 2kpu s LEU 11 CO 0.06 0.20 -0.04 -0.89 -1.32 0.00 0.00 176.35 174.35 2kpu s THR 12 N -0.34 2.63 0.01 3.68 2.01 -1.26 0.39 115.64 122.76 2kpu s THR 12 Ca 0.23 -1.52 0.04 0.00 0.31 0.00 0.00 61.69 60.74 2kpu s THR 12 Cb -0.15 -2.54 -0.03 0.00 0.01 0.00 0.00 72.50 69.78 2kpu s THR 12 CO 0.11 -0.09 -0.08 -0.76 -0.69 0.00 0.00 174.62 173.10 2kpu s LEU 13 N 1.18 3.09 0.42 4.42 1.43 0.76 -4.89 118.68 125.08 2kpu s LEU 13 Ca -0.06 -0.18 -0.23 0.00 -1.03 0.00 0.00 54.13 52.63 2kpu s LEU 13 Cb -0.20 -1.77 -0.09 0.00 0.03 0.00 0.00 46.19 44.16 2kpu s LEU 13 CO -0.03 0.28 1.03 -0.44 0.23 0.00 0.00 176.35 177.42 2kpu s SER 14 N -1.39 6.72 -0.05 2.29 0.01 -1.26 0.57 113.70 120.58 2kpu s SER 14 Ca 0.17 1.96 -0.19 0.00 1.31 0.00 0.00 55.95 59.20 2kpu s SER 14 Cb -0.11 -2.57 -0.05 0.00 0.21 0.00 0.00 66.02 63.50 2kpu s SER 14 CO 0.07 -0.52 0.53 -0.22 0.41 0.00 0.00 173.24 173.51 2kpu s LEU 15 N -2.86 4.37 0.16 2.44 2.96 -0.64 -2.16 118.68 122.94 2kpu s LEU 15 Ca 0.60 1.00 0.08 0.00 -0.22 0.00 0.00 54.13 55.59 2kpu s LEU 15 Cb -0.19 -2.80 -0.04 0.00 0.50 0.00 0.00 46.19 43.66 2kpu s LEU 15 CO 0.24 0.08 -0.06 0.27 -1.32 0.00 0.00 176.35 175.56 2kpu s ILE 16 N 0.05 3.45 -0.53 6.68 -4.36 0.11 -4.80 121.20 121.79 2kpu s ILE 16 Ca 0.28 -1.48 -0.22 0.00 -0.26 0.00 0.00 60.65 58.97 2kpu s ILE 16 Cb -0.17 -2.70 0.05 0.00 1.25 0.00 0.00 42.46 40.89 2kpu s ILE 16 CO 0.14 -0.06 0.82 0.00 0.24 0.00 0.00 174.94 176.08 2kpu s ALA 17 N -1.61 3.25 -0.49 2.27 0.00 -1.26 -2.52 121.76 121.40 2kpu s ALA 17 Ca 0.25 -1.43 -0.19 0.00 0.00 0.00 0.00 51.96 50.58 2kpu s ALA 17 Cb -0.09 -3.59 0.05 0.00 0.00 0.00 0.00 23.12 19.49 2kpu s ALA 17 CO 0.16 -2.24 0.62 0.21 0.00 0.00 0.00 175.76 174.51 2kpu s LYS 18 N 3.44 3.15 -0.51 0.00 2.20 -0.40 -4.62 119.74 123.00 2kpu s LYS 18 Ca 0.24 -0.77 -0.16 0.00 -0.36 0.00 0.00 55.97 54.92 2kpu s LYS 18 Cb -0.15 -4.06 0.02 0.00 -1.51 0.00 0.00 37.83 32.13 2kpu s LYS 18 CO 0.16 -1.16 0.63 -1.71 -0.36 0.00 0.00 175.35 172.91 2kpu n ASN 19 N 6.17 -7.44 -4.69 1.43 2.85 -1.26 -1.60 115.26 110.73 2kpu n ASN 19 Ca -0.06 0.26 -0.35 0.00 -0.11 0.00 0.00 54.58 54.33 2kpu n ASN 19 Cb 0.46 -4.68 -0.09 0.00 1.24 0.00 0.00 39.78 36.71 2kpu n ASN 19 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 2kpu s THR 20 N -2.53 4.32 1.13 -0.44 -1.32 -1.26 -1.81 115.64 113.73 2kpu s THR 20 Ca 0.21 -0.26 -0.13 0.00 -1.21 0.00 0.00 61.69 60.31 2kpu s THR 20 Cb -0.05 -2.82 0.27 0.00 -1.51 0.00 0.00 72.50 68.38 2kpu s THR 20 CO 0.79 0.60 1.04 -2.84 -2.21 0.00 0.00 174.62 172.00 2kpu s PRO 21 N -0.92 -0.66 0.00 7.08 0.02 -1.26 -4.92 135.00 134.35 2kpu s PRO 21 Ca 0.14 0.79 0.14 0.00 0.02 0.00 0.00 61.00 62.09 2kpu s PRO 21 Cb -0.11 -1.59 0.57 0.00 0.02 0.00 0.00 34.50 33.39 2kpu s PRO 21 CO 0.03 -3.54 1.41 0.00 -0.33 0.00 0.00 177.00 174.57 2kpu n ALA 22 N -4.78 2.51 0.62 -1.55 0.00 -1.26 -3.25 120.51 112.81 2kpu n ALA 22 Ca 0.04 -0.38 0.07 0.00 0.00 0.00 0.00 53.44 53.16 2kpu n ALA 22 Cb 0.55 -1.08 -0.02 0.00 0.00 0.00 0.00 19.45 18.89 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 0.03 1.25 -4.25 0.00 4.13 -1.26 -4.73 115.26 110.43 2kpu n ASN 23 Ca 0.12 -1.12 -0.32 0.00 1.68 0.00 0.00 54.58 54.93 2kpu n ASN 23 Cb 0.21 0.62 -0.16 0.00 -1.54 0.00 0.00 39.78 38.91 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 0.28 0.00 0.00 177.26 176.60 2kpu s SER 24 N -1.87 3.34 -0.11 6.41 1.04 -1.20 -0.90 113.70 120.41 2kpu s SER 24 Ca 0.10 -0.51 0.02 0.00 0.48 0.00 0.00 55.95 56.04 2kpu s SER 24 Cb 0.11 -1.47 -0.01 0.00 0.10 0.00 0.00 66.02 64.75 2kpu s SER 24 CO 0.41 0.14 -0.16 -0.32 0.98 0.00 0.00 173.24 174.29 2kpu s MET 25 N 0.45 3.13 -0.56 4.02 1.75 0.13 -4.70 119.30 123.52 2kpu s MET 25 Ca -0.14 -0.74 -0.21 0.00 -1.25 0.00 0.00 55.69 53.34 2kpu s MET 25 Cb -0.17 -2.50 0.06 0.00 2.84 0.00 0.00 34.83 35.06 2kpu s MET 25 CO 0.06 0.28 0.81 0.42 -0.65 0.00 0.00 175.02 175.94 2kpu s ILE 26 N 0.15 4.59 0.09 10.11 1.01 -1.26 0.72 121.20 136.61 2kpu s ILE 26 Ca -0.09 -0.27 -0.11 0.00 0.00 0.00 0.00 60.65 60.18 2kpu s ILE 26 Cb -0.15 -4.49 -0.21 0.00 0.01 0.00 0.00 42.46 37.62 2kpu s ILE 26 CO 0.05 -1.09 1.24 0.24 0.00 0.00 0.00 174.94 175.38 2kpu h MET 27 N 9.25 0.64 -6.20 2.79 2.86 -1.76 -3.43 114.93 119.07 2kpu h MET 27 Ca -0.28 -0.66 -0.56 0.00 -2.06 0.00 0.00 59.70 56.14 2kpu h MET 27 Cb 1.08 0.18 -0.03 0.00 0.06 0.00 0.00 31.60 32.90 2kpu h MET 27 CO 1.07 1.26 0.99 0.99 1.06 0.00 0.00 176.91 182.27 2kpu s THR 28 N -3.36 3.97 -0.11 2.22 2.01 -1.21 -4.96 115.64 114.19 2kpu s THR 28 Ca -0.09 1.17 -0.29 0.00 0.31 0.00 0.00 61.69 62.79 2kpu s THR 28 Cb 0.08 -3.75 -0.03 0.00 0.01 0.00 0.00 72.50 68.80 2kpu s THR 28 CO 0.91 -0.10 1.43 -0.54 -0.69 0.00 0.00 174.62 175.63 2kpu s LYS 29 N 3.74 4.21 -0.15 4.92 1.02 -1.26 -4.90 119.74 127.32 2kpu s LYS 29 Ca 0.63 1.90 -0.34 0.00 0.02 0.00 0.00 55.97 58.18 2kpu s LYS 29 Cb -0.27 -3.86 -0.11 0.00 -0.52 0.00 0.00 37.83 33.07 2kpu s LYS 29 CO 0.21 -0.77 1.95 1.28 -0.92 0.00 0.00 175.35 177.11 2kpu n LEU 30 N 6.82 3.22 0.00 3.17 4.77 -1.26 -4.96 117.00 128.75 2kpu n LEU 30 Ca 0.15 0.83 0.00 0.00 -0.03 0.00 0.00 56.01 56.96 2kpu n LEU 30 Cb 0.44 -1.36 0.00 0.00 -2.33 0.00 0.00 43.42 40.16 2kpu n LEU 30 CO 0.59 -0.21 0.00 -0.81 -1.33 0.00 0.00 177.39 175.62 2kpu n PRO 31 N 7.03 0.61 -5.02 3.23 -0.04 -1.26 -4.62 135.00 134.91 2kpu n PRO 31 Ca 0.26 0.00 -0.29 0.00 -0.04 0.00 0.00 63.50 63.43 2kpu n PRO 31 Cb 0.29 0.00 -0.16 0.00 -0.04 0.00 0.00 33.50 33.59 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2kpu s SER 32 N -1.12 2.57 -0.00 3.54 0.01 -1.26 -1.63 113.70 115.81 2kpu s SER 32 Ca 0.00 -0.43 -0.24 0.00 1.31 0.00 0.00 55.95 56.59 2kpu s SER 32 Cb 0.00 -0.75 -0.05 0.00 0.21 0.00 0.00 66.02 65.44 2kpu s SER 32 CO 0.00 0.19 0.72 0.68 0.41 0.00 0.00 173.24 175.24 2kpu s VAL 33 N -0.01 4.87 -0.50 3.43 -7.23 0.19 -4.82 120.40 116.32 2kpu s VAL 33 Ca -0.05 1.51 -0.06 0.00 -1.81 0.00 0.00 61.98 61.58 2kpu s VAL 33 Cb -0.13 -4.06 0.13 0.00 0.56 0.00 0.00 36.38 32.88 2kpu s VAL 33 CO 0.03 0.33 0.34 -0.60 -0.31 0.00 0.00 175.10 174.89 2kpu s ARG 34 N 0.22 2.38 0.20 4.82 3.52 0.13 -0.17 118.95 130.06 2kpu s ARG 34 Ca 0.37 -2.00 0.05 0.00 -0.13 0.00 0.00 55.73 54.03 2kpu s ARG 34 Cb -0.19 -3.79 -0.03 0.00 -1.56 0.00 0.00 34.95 29.38 2kpu s ARG 34 CO 0.20 -1.15 0.25 0.14 -0.81 0.00 0.00 175.30 173.93 2kpu s VAL 35 N 0.90 4.88 -0.20 7.11 -7.23 0.16 -3.90 120.40 122.11 2kpu s VAL 35 Ca 0.10 -1.05 -0.12 0.00 -1.81 0.00 0.00 61.98 59.10 2kpu s VAL 35 Cb -0.23 -3.58 -0.05 0.00 0.56 0.00 0.00 36.38 33.09 2kpu s VAL 35 CO -0.03 -0.23 0.21 -0.54 -0.31 0.00 0.00 175.10 174.20 2kpu s LYS 36 N -3.56 4.18 0.05 4.82 -0.14 -0.56 -0.41 119.74 124.12 2kpu s LYS 36 Ca 0.33 -0.10 0.07 0.00 -1.36 0.00 0.00 55.97 54.91 2kpu s LYS 36 Cb -0.09 -3.46 -0.03 0.00 -1.68 0.00 0.00 37.83 32.56 2kpu s LYS 36 CO 0.26 0.19 -0.18 0.95 -0.76 0.00 0.00 175.35 175.81 2kpu s THR 37 N 0.67 2.82 -0.36 2.17 -4.23 -0.58 0.54 115.64 116.66 2kpu s THR 37 Ca 0.11 -1.23 -0.06 0.00 -1.18 0.00 0.00 61.69 59.34 2kpu s THR 37 Cb -0.13 -2.20 0.06 0.00 1.34 0.00 0.00 72.50 71.57 2kpu s THR 37 CO 0.02 0.30 0.14 -0.70 -0.54 0.00 0.00 174.62 173.84 2kpu s GLU 38 N -1.55 2.47 0.00 3.99 2.12 0.18 -3.84 118.70 122.07 2kpu s GLU 38 Ca 0.15 -1.37 0.00 0.00 0.36 0.00 0.00 54.97 54.11 2kpu s GLU 38 Cb -0.11 -3.51 0.00 0.00 0.26 0.00 0.00 34.13 30.78 2kpu s GLU 38 CO 0.06 -0.80 0.00 0.41 -0.54 0.00 0.00 175.26 174.39 2kpu n GLY 39 N 4.77 0.14 3.23 -1.50 0.00 -1.26 -2.47 105.19 108.10 2kpu n GLY 39 Ca -0.10 -1.29 -0.30 0.00 0.00 0.00 0.00 46.02 44.33 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kpu s TYR 40 N -3.62 2.21 -0.58 1.61 2.02 -1.26 -4.65 117.35 113.08 2kpu s TYR 40 Ca 0.00 -0.63 -0.10 0.00 -0.37 0.00 0.00 57.07 55.97 2kpu s TYR 40 Cb 0.00 -1.45 0.15 0.00 -0.40 0.00 0.00 41.96 40.25 2kpu s TYR 40 CO 0.00 -0.18 0.47 -0.80 -1.57 0.00 0.00 175.55 173.46 2kpu s ASN 41 N -0.15 5.90 0.00 2.29 -0.87 -1.26 -4.91 114.94 115.94 2kpu s ASN 41 Ca -0.02 -2.22 0.00 0.00 -1.57 0.00 0.00 52.86 49.05 2kpu s ASN 41 Cb -0.13 -2.05 0.00 0.00 -0.02 0.00 0.00 41.25 39.05 2kpu s ASN 41 CO 0.03 -0.63 0.02 -2.65 -2.57 0.00 0.00 177.10 171.29 2kpu n PRO 42 N 4.51 0.00 -3.15 -0.60 -0.02 -1.26 -4.96 135.00 129.53 2kpu n PRO 42 Ca -0.01 0.40 0.03 0.00 -2.02 0.00 0.00 63.50 61.90 2kpu n PRO 42 Cb 0.41 -0.91 -0.00 0.00 -0.02 0.00 0.00 33.50 32.98 2kpu n PRO 42 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 2kpu s SER 43 N -2.60 -1.40 0.15 2.55 0.15 -1.26 -5.16 113.70 106.13 2kpu s SER 43 Ca 0.00 -0.22 0.04 0.00 0.70 0.00 0.00 55.95 56.47 2kpu s SER 43 Cb 0.00 1.83 -0.04 0.00 -1.71 0.00 0.00 66.02 66.09 2kpu s SER 43 CO 0.00 -0.21 -0.08 -0.63 1.20 0.00 0.00 173.24 173.52 2kpu s ILE 44 N 2.41 1.02 0.00 6.45 1.01 -1.26 -5.03 121.20 125.80 2kpu s ILE 44 Ca 0.14 -2.03 -0.03 0.00 0.00 0.00 0.00 60.65 58.73 2kpu s ILE 44 Cb -0.06 -1.87 -0.14 0.00 0.01 0.00 0.00 42.46 40.39 2kpu s ILE 44 CO -0.18 -0.72 2.59 0.59 0.00 0.00 0.00 174.94 177.22 2kpu n ASN 45 N -0.19 4.46 0.10 3.58 4.13 -1.26 -4.43 115.26 121.66 2kpu n ASN 45 Ca -0.10 -2.28 -0.00 0.00 1.68 0.00 0.00 54.58 53.88 2kpu n ASN 45 Cb 0.61 -1.11 0.28 0.00 -1.54 0.00 0.00 39.78 38.03 2kpu n ASN 45 CO 0.00 0.00 0.00 -0.37 0.28 0.00 0.00 177.26 177.17 2kpu h VAL 46 N 1.77 1.26 -0.00 2.41 -1.51 -1.95 -1.44 116.25 116.79 2kpu h VAL 46 Ca 0.10 -1.25 0.00 0.00 -1.23 0.00 0.00 66.70 64.32 2kpu h VAL 46 Cb 1.12 1.51 0.00 0.00 -2.13 0.00 0.00 31.29 31.78 2kpu h VAL 46 CO 0.17 0.38 -0.09 0.59 -1.23 0.00 0.00 177.57 177.38 2kpu n ASN 47 N -4.12 0.11 0.01 4.19 3.02 -1.26 -2.44 115.26 114.77 2kpu n ASN 47 Ca -0.01 0.28 0.11 0.00 -0.03 0.00 0.00 54.58 54.93 2kpu n ASN 47 Cb 0.40 -0.34 0.02 0.00 -0.61 0.00 0.00 39.78 39.26 2kpu n ASN 47 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 2kpu n GLU 48 N -1.46 0.16 -2.67 3.52 1.02 -0.61 -4.80 120.64 115.80 2kpu n GLU 48 Ca 0.08 -0.01 -0.41 0.00 -0.02 0.00 0.00 57.16 56.80 2kpu n GLU 48 Cb 0.33 -1.54 -0.05 0.00 -0.02 0.00 0.00 31.44 30.16 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2kpu s LEU 49 N -3.48 4.53 0.32 -4.62 1.43 -0.82 -5.06 118.68 110.97 2kpu s LEU 49 Ca 0.06 1.93 0.03 0.00 -1.03 0.00 0.00 54.13 55.12 2kpu s LEU 49 Cb 0.15 -3.60 -0.05 0.00 0.03 0.00 0.00 46.19 42.72 2kpu s LEU 49 CO 0.80 -0.06 0.08 -0.36 0.23 0.00 0.00 176.35 177.05 2kpu s PHE 50 N -0.38 1.82 -0.08 0.29 0.08 -1.26 -4.70 117.98 113.74 2kpu s PHE 50 Ca 0.46 -1.07 -0.01 0.00 0.12 0.00 0.00 56.93 56.43 2kpu s PHE 50 Cb -0.26 -1.15 -0.03 0.00 -0.57 0.00 0.00 43.02 41.01 2kpu s PHE 50 CO 0.32 -0.14 -0.03 0.00 -0.10 0.00 0.00 175.22 175.27 2kpu s ALA 51 N -3.42 3.15 0.04 5.36 0.00 -0.92 -2.37 121.76 123.61 2kpu s ALA 51 Ca 0.35 -0.84 0.06 0.00 0.00 0.00 0.00 51.96 51.53 2kpu s ALA 51 Cb 0.08 -1.39 -0.02 0.00 0.00 0.00 0.00 23.12 21.79 2kpu s ALA 51 CO 0.15 0.57 -0.17 1.52 0.00 0.00 0.00 175.76 177.82 2kpu s TYR 52 N -0.80 1.49 -0.11 0.00 -0.85 0.41 0.09 117.35 117.59 2kpu s TYR 52 Ca 0.12 -0.36 0.03 0.00 -0.52 0.00 0.00 57.07 56.35 2kpu s TYR 52 Cb -0.11 -0.89 0.00 0.00 0.38 0.00 0.00 41.96 41.34 2kpu s TYR 52 CO 0.02 0.06 -0.23 0.14 -1.52 0.00 0.00 175.55 174.02 2kpu s VAL 53 N -0.81 2.13 -0.20 -3.49 -7.23 -1.05 -1.25 120.40 108.51 2kpu s VAL 53 Ca 0.04 -0.99 -0.29 0.00 -1.81 0.00 0.00 61.98 58.94 2kpu s VAL 53 Cb -0.08 -1.83 -0.01 0.00 0.56 0.00 0.00 36.38 35.03 2kpu s VAL 53 CO 0.01 0.56 1.21 -1.81 -0.31 0.00 0.00 175.10 174.76 2kpu s ASP 54 N 0.43 6.95 -0.26 4.85 1.01 -1.26 -1.28 116.67 127.11 2kpu s ASP 54 Ca -0.16 1.56 0.11 0.00 0.71 0.00 0.00 52.55 54.77 2kpu s ASP 54 Cb -0.17 -2.54 0.51 0.00 1.01 0.00 0.00 42.92 41.73 2kpu s ASP 54 CO 0.07 -0.78 1.46 0.18 0.21 0.00 0.00 175.17 176.31 2kpu n LEU 55 N 6.66 4.11 0.06 1.23 4.77 -0.62 -4.76 117.00 128.44 2kpu n LEU 55 Ca 0.14 -3.55 -0.05 0.00 -0.03 0.00 0.00 56.01 52.51 2kpu n LEU 55 Cb 0.45 -0.61 0.15 0.00 -2.33 0.00 0.00 43.42 41.08 2kpu n LEU 55 CO 0.56 1.08 0.56 0.28 -1.33 0.00 0.00 177.39 178.54 2kpu h SER 56 N 1.18 0.38 -1.53 -1.43 0.02 -1.56 -3.36 113.55 107.25 2kpu h SER 56 Ca 0.17 -0.18 -0.27 0.00 -0.84 0.00 0.00 61.79 60.68 2kpu h SER 56 Cb 1.63 -0.11 -0.25 0.00 0.14 0.00 0.00 62.40 63.81 2kpu h SER 56 CO 0.36 0.80 -0.62 -0.83 -1.14 0.00 0.00 176.83 175.41 2kpu s GLY 57 N -4.20 -0.48 0.04 -3.77 0.00 -1.26 -4.62 107.32 93.03 2kpu s GLY 57 Ca -0.05 -0.73 -0.05 0.00 0.00 0.00 0.00 44.72 43.89 2kpu s GLY 57 CO 0.80 3.11 0.08 -0.56 0.00 0.00 0.00 173.10 176.54 2kpu s SER 58 N 1.24 0.22 0.48 1.64 0.01 -1.26 -5.15 113.70 110.88 2kpu s SER 58 Ca 0.22 -0.61 -0.23 0.00 1.31 0.00 0.00 55.95 56.63 2kpu s SER 58 Cb -0.07 0.23 -0.07 0.00 0.21 0.00 0.00 66.02 66.33 2kpu s SER 58 CO -0.06 -0.54 1.28 -1.61 0.41 0.00 0.00 173.24 172.72 2kpu s GLU 59 N -2.89 3.56 -0.89 12.44 8.01 -1.26 -4.90 118.70 132.78 2kpu s GLU 59 Ca -0.03 2.06 -0.25 0.00 0.01 0.00 0.00 54.97 56.77 2kpu s GLU 59 Cb 0.00 -2.44 -0.03 0.00 -4.31 0.00 0.00 34.13 27.36 2kpu s GLU 59 CO -0.06 -0.80 1.86 -2.14 0.01 0.00 0.00 175.26 174.14 2kpu s PRO 60 N -2.67 2.71 0.00 0.39 0.02 -1.26 -4.76 135.00 129.43 2kpu s PRO 60 Ca 0.65 -0.31 0.00 0.00 0.02 0.00 0.00 61.00 61.36 2kpu s PRO 60 Cb -0.36 -5.02 0.00 0.00 0.02 0.00 0.00 34.50 29.14 2kpu s PRO 60 CO 0.44 -3.14 0.00 0.41 -0.33 0.00 0.00 177.00 174.38 2kpu n GLY 61 N 6.72 -1.05 3.62 0.52 0.00 -0.51 -4.74 105.19 109.74 2kpu n GLY 61 Ca 0.37 -0.91 -0.43 0.00 0.00 0.00 0.00 46.02 45.04 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 3.84 0.25 1.61 2.02 -1.25 -1.16 118.70 123.26 2kpu s GLU 62 Ca 0.00 1.02 0.02 0.00 0.02 0.00 0.00 54.97 56.03 2kpu s GLU 62 Cb 0.00 -3.88 -0.04 0.00 0.10 0.00 0.00 34.13 30.31 2kpu s GLU 62 CO 0.00 -1.21 0.19 -1.01 0.02 0.00 0.00 175.26 173.24 2kpu s HIS 63 N 4.44 1.41 -0.10 1.61 3.76 -0.58 -4.91 115.29 120.93 2kpu s HIS 63 Ca 0.53 -1.48 -0.15 0.00 -0.15 0.00 0.00 55.06 53.81 2kpu s HIS 63 Cb -0.13 -0.64 -0.05 0.00 1.11 0.00 0.00 32.58 32.87 2kpu s HIS 63 CO 0.25 -0.71 0.38 -0.51 -0.85 0.00 0.00 174.74 173.30 2kpu s ASP 64 N -3.25 6.63 -0.03 1.40 1.01 -1.26 -1.64 116.67 119.52 2kpu s ASP 64 Ca 0.39 0.74 0.03 0.00 0.71 0.00 0.00 52.55 54.42 2kpu s ASP 64 Cb 0.05 -2.23 0.00 0.00 1.01 0.00 0.00 42.92 41.75 2kpu s ASP 64 CO 0.18 0.14 -0.10 -0.31 0.21 0.00 0.00 175.17 175.29 2kpu s TYR 65 N 0.01 1.06 -0.08 4.23 2.02 0.47 -4.95 117.35 120.11 2kpu s TYR 65 Ca 0.22 -0.27 -0.30 0.00 -0.37 0.00 0.00 57.07 56.35 2kpu s TYR 65 Cb -0.15 -0.75 -0.02 0.00 -0.40 0.00 0.00 41.96 40.65 2kpu s TYR 65 CO 0.09 -0.11 1.05 -2.00 -1.57 0.00 0.00 175.55 173.01 2kpu s GLU 66 N 0.18 4.42 -0.49 -0.62 2.12 -1.26 -1.02 118.70 122.03 2kpu s GLU 66 Ca -0.03 1.47 -0.25 0.00 0.36 0.00 0.00 54.97 56.51 2kpu s GLU 66 Cb -0.09 -3.53 0.03 0.00 0.26 0.00 0.00 34.13 30.80 2kpu s GLU 66 CO 0.01 -0.32 0.94 0.08 -0.54 0.00 0.00 175.26 175.43 2kpu s VAL 67 N 1.94 4.43 -0.33 3.70 1.01 0.40 -4.52 120.40 127.03 2kpu s VAL 67 Ca 0.51 0.63 -0.13 0.00 0.00 0.00 0.00 61.98 62.98 2kpu s VAL 67 Cb -0.20 -4.47 -0.02 0.00 0.00 0.00 0.00 36.38 31.68 2kpu s VAL 67 CO 0.20 -0.93 0.25 -0.54 0.00 0.00 0.00 175.10 174.08 2kpu s LYS 68 N 3.85 3.55 0.04 2.72 1.02 -0.38 -4.91 119.74 125.63 2kpu s LYS 68 Ca 0.35 -0.59 -0.00 0.00 0.02 0.00 0.00 55.97 55.76 2kpu s LYS 68 Cb -0.11 -3.79 -0.04 0.00 -0.52 0.00 0.00 37.83 33.37 2kpu s LYS 68 CO 0.24 -0.42 0.17 0.08 -0.92 0.00 0.00 175.35 174.50 2kpu s VAL 69 N 1.75 5.17 0.47 3.17 1.01 -1.26 -0.44 120.40 130.26 2kpu s VAL 69 Ca 0.07 -0.41 -0.24 0.00 0.00 0.00 0.00 61.98 61.39 2kpu s VAL 69 Cb -0.17 -3.48 -0.07 0.00 0.00 0.00 0.00 36.38 32.66 2kpu s VAL 69 CO 0.11 0.20 1.34 -1.61 0.00 0.00 0.00 175.10 175.13 2kpu s GLU 70 N -2.29 3.62 0.36 2.72 0.41 -1.00 -5.00 118.70 117.53 2kpu s GLU 70 Ca 0.31 2.21 -0.18 0.00 -0.41 0.00 0.00 54.97 56.90 2kpu s GLU 70 Cb -0.13 -2.54 -0.10 0.00 -1.78 0.00 0.00 34.13 29.59 2kpu s GLU 70 CO 0.23 -0.80 0.82 -1.25 -0.49 0.00 0.00 175.26 173.78 2kpu s PRO 71 N -2.55 4.11 -0.20 0.39 0.04 -1.26 -4.95 135.00 130.58 2kpu s PRO 71 Ca 0.63 0.87 -0.00 0.00 0.04 0.00 0.00 61.00 62.54 2kpu s PRO 71 Cb -0.39 -2.36 0.02 0.00 0.04 0.00 0.00 34.50 31.80 2kpu s PRO 71 CO 0.49 0.10 -0.15 0.42 0.04 0.00 0.00 177.00 177.90 2kpu s ILE 72 N -2.03 2.40 -0.73 0.56 1.01 -1.26 -5.00 121.20 116.15 2kpu s ILE 72 Ca 0.57 -0.90 0.03 0.00 0.00 0.00 0.00 60.65 60.35 2kpu s ILE 72 Cb -0.10 -2.07 0.21 0.00 0.01 0.00 0.00 42.46 40.50 2kpu s ILE 72 CO 0.16 0.45 0.87 -0.81 0.00 0.00 0.00 174.94 175.61 2kpu n PRO 73 N 4.65 1.94 0.07 2.79 -0.04 -1.26 -3.88 135.00 139.26 2kpu n PRO 73 Ca -0.20 -0.81 0.00 0.00 -0.04 0.00 0.00 63.50 62.45 2kpu n PRO 73 Cb 0.49 -1.66 0.00 0.00 -0.04 0.00 0.00 33.50 32.30 2kpu n PRO 73 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 2kpu n ASN 74 N 0.15 0.24 -4.69 3.54 4.13 -1.26 -5.07 115.26 112.31 2kpu n ASN 74 Ca 0.08 0.22 -0.35 0.00 1.68 0.00 0.00 54.58 56.21 2kpu n ASN 74 Cb 0.53 0.06 -0.09 0.00 -1.54 0.00 0.00 39.78 38.73 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 2kpu s ILE 75 N -2.00 4.52 -0.04 2.41 1.01 -1.25 -4.96 121.20 120.89 2kpu s ILE 75 Ca 0.00 -0.16 -0.20 0.00 0.00 0.00 0.00 60.65 60.29 2kpu s ILE 75 Cb 0.00 -2.94 -0.05 0.00 0.01 0.00 0.00 42.46 39.48 2kpu s ILE 75 CO 0.00 0.58 0.56 -0.54 0.00 0.00 0.00 174.94 175.54 2kpu s LYS 76 N -0.64 4.31 -0.17 2.79 1.02 -1.03 -4.30 119.74 121.72 2kpu s LYS 76 Ca 0.11 0.65 -0.26 0.00 0.02 0.00 0.00 55.97 56.49 2kpu s LYS 76 Cb -0.12 -3.37 -0.01 0.00 -0.52 0.00 0.00 37.83 33.81 2kpu s LYS 76 CO 0.02 0.29 0.85 -1.50 -0.92 0.00 0.00 175.35 174.10 2kpu s ILE 77 N 0.11 4.86 -0.14 2.17 2.07 -1.26 0.47 121.20 129.48 2kpu s ILE 77 Ca 0.30 1.68 -0.12 0.00 -1.41 0.00 0.00 60.65 61.10 2kpu s ILE 77 Cb -0.17 -4.16 -0.04 0.00 0.13 0.00 0.00 42.46 38.22 2kpu s ILE 77 CO 0.15 0.01 -0.23 0.52 -1.91 0.00 0.00 174.94 173.48 2kpu n VAL 78 N 4.78 1.33 -5.17 4.00 0.31 0.19 -4.93 118.33 118.85 2kpu n VAL 78 Ca 0.05 0.21 -0.32 0.00 -0.01 0.00 0.00 64.34 64.28 2kpu n VAL 78 Cb 0.49 -2.30 -0.16 0.00 -0.91 0.00 0.00 33.84 30.95 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 -2.39 2.71 -0.34 5.55 2.12 -1.00 -4.94 118.70 120.40 2kpu s GLU 79 Ca -0.19 -0.86 -0.07 0.00 0.36 0.00 0.00 54.97 54.22 2kpu s GLU 79 Cb 0.03 -2.25 0.04 0.00 0.26 0.00 0.00 34.13 32.20 2kpu s GLU 79 CO 0.28 0.36 0.12 0.42 -0.54 0.00 0.00 175.26 175.90 2kpu s ILE 80 N -0.10 3.83 -0.07 -3.70 1.01 -1.26 -1.49 121.20 119.42 2kpu s ILE 80 Ca -0.05 -1.15 0.00 0.00 0.00 0.00 0.00 60.65 59.46 2kpu s ILE 80 Cb -0.14 -3.18 0.02 0.00 0.01 0.00 0.00 42.46 39.17 2kpu s ILE 80 CO 0.04 -0.20 -0.04 -0.44 0.00 0.00 0.00 174.94 174.30 2kpu s SER 81 N 1.45 1.47 0.26 3.58 0.01 -1.25 -2.44 113.70 116.78 2kpu s SER 81 Ca -0.01 -0.16 -0.26 0.00 1.31 0.00 0.00 55.95 56.83 2kpu s SER 81 Cb -0.20 -0.55 -0.09 0.00 0.21 0.00 0.00 66.02 65.39 2kpu s SER 81 CO 0.03 -0.11 0.88 -2.84 0.41 0.00 0.00 173.24 171.62 2kpu s PRO 82 N 1.41 4.60 0.07 12.44 0.02 -1.26 0.21 135.00 152.48 2kpu s PRO 82 Ca -0.03 1.27 -0.10 0.00 0.02 0.00 0.00 61.00 62.16 2kpu s PRO 82 Cb -0.13 -2.99 -0.27 0.00 0.02 0.00 0.00 34.50 31.12 2kpu s PRO 82 CO -0.03 0.40 1.12 0.00 -0.33 0.00 0.00 177.00 178.16 2kpu h ARG 83 N 3.61 0.47 -4.65 5.54 3.08 -1.83 -3.43 114.38 117.16 2kpu h ARG 83 Ca -0.47 -0.69 -0.61 0.00 0.07 0.00 0.00 59.98 58.28 2kpu h ARG 83 Cb 1.20 0.24 -0.36 0.00 0.08 0.00 0.00 29.97 31.12 2kpu h ARG 83 CO 0.66 1.31 -0.82 0.08 -1.07 0.00 0.00 179.97 180.12 2kpu s VAL 84 N -2.84 1.64 0.13 2.04 1.01 -1.26 -0.45 120.40 120.67 2kpu s VAL 84 Ca -0.07 -0.83 0.05 0.00 0.00 0.00 0.00 61.98 61.13 2kpu s VAL 84 Cb 0.06 -1.62 -0.04 0.00 0.00 0.00 0.00 36.38 34.78 2kpu s VAL 84 CO 0.91 0.33 0.06 0.68 0.00 0.00 0.00 175.10 177.09 2kpu s VAL 85 N 1.43 4.24 -0.47 2.92 -7.23 -0.19 -4.87 120.40 116.23 2kpu s VAL 85 Ca 0.02 -1.05 -0.07 0.00 -1.81 0.00 0.00 61.98 59.07 2kpu s VAL 85 Cb -0.14 -3.09 0.12 0.00 0.56 0.00 0.00 36.38 33.82 2kpu s VAL 85 CO -0.10 0.00 0.31 -0.89 -0.31 0.00 0.00 175.10 174.12 2kpu s THR 86 N -1.55 3.91 -0.06 5.32 2.01 -1.26 -0.40 115.64 123.61 2kpu s THR 86 Ca 0.29 -1.95 -0.03 0.00 0.31 0.00 0.00 61.69 60.30 2kpu s THR 86 Cb -0.11 -3.60 -0.04 0.00 0.01 0.00 0.00 72.50 68.76 2kpu s THR 86 CO 0.21 -0.76 0.10 -0.76 -0.69 0.00 0.00 174.62 172.72 2kpu s LEU 87 N 1.19 4.07 -0.47 4.42 1.43 -0.66 -4.79 118.68 123.88 2kpu s LEU 87 Ca 0.07 0.28 -0.17 0.00 -1.03 0.00 0.00 54.13 53.29 2kpu s LEU 87 Cb -0.24 -2.16 0.06 0.00 0.03 0.00 0.00 46.19 43.87 2kpu s LEU 87 CO -0.02 0.34 0.45 -1.58 0.23 0.00 0.00 176.35 175.77 2kpu s GLN 88 N -1.36 3.03 0.29 1.70 0.74 -1.26 -1.53 119.66 121.28 2kpu s GLN 88 Ca 0.19 -1.11 -0.11 0.00 0.05 0.00 0.00 55.36 54.38 2kpu s GLN 88 Cb -0.12 -4.08 -0.07 0.00 1.10 0.00 0.00 33.01 29.83 2kpu s GLN 88 CO 0.09 -1.03 0.64 -0.51 -0.55 0.00 0.00 175.29 173.93 2kpu s LEU 89 N 1.97 4.08 0.25 3.68 1.43 -0.30 -2.09 118.68 127.70 2kpu s LEU 89 Ca 0.08 1.04 0.03 0.00 -1.03 0.00 0.00 54.13 54.25 2kpu s LEU 89 Cb -0.21 -3.84 -0.05 0.00 0.03 0.00 0.00 46.19 42.12 2kpu s LEU 89 CO 0.09 -0.17 0.04 -0.70 0.23 0.00 0.00 176.35 175.84 2kpu s GLU 90 N -3.10 1.40 -0.31 1.70 2.56 0.22 -1.42 118.70 119.76 2kpu s GLU 90 Ca 0.50 -1.74 -0.29 0.00 0.00 0.00 0.00 54.97 53.44 2kpu s GLU 90 Cb -0.11 -0.54 -0.01 0.00 2.00 0.00 0.00 34.13 35.47 2kpu s GLU 90 CO 0.22 -0.17 1.45 -1.01 -0.56 0.00 0.00 175.26 175.19 2kpu s HIS 91 N -3.50 2.39 -0.83 5.30 3.76 -1.26 0.20 115.29 121.34 2kpu s HIS 91 Ca 0.32 0.71 -0.20 0.00 -0.15 0.00 0.00 55.06 55.74 2kpu s HIS 91 Cb 0.07 -4.05 0.11 0.00 1.11 0.00 0.00 32.58 29.82 2kpu s HIS 91 CO 0.11 -2.21 1.07 -1.58 -0.85 0.00 0.00 174.74 171.29 2kpu s HIS 92 N 5.05 2.93 0.20 1.40 2.46 -0.08 -4.74 115.29 122.51 2kpu s HIS 92 Ca 0.63 -1.06 0.05 0.00 0.47 0.00 0.00 55.06 55.15 2kpu s HIS 92 Cb -0.19 -4.30 -0.04 0.00 -0.13 0.00 0.00 32.58 27.93 2kpu s HIS 92 CO 0.28 -1.56 0.21 -1.01 -2.47 0.00 0.00 174.74 170.19 2kpu s HIS 93 N 3.27 3.24 -0.08 3.88 3.76 -1.26 -4.46 115.29 123.64 2kpu s HIS 93 Ca 0.29 -0.02 0.14 0.00 -0.15 0.00 0.00 55.06 55.32 2kpu s HIS 93 Cb -0.09 -1.52 -0.20 0.00 1.11 0.00 0.00 32.58 31.88 2kpu s HIS 93 CO -0.02 0.51 0.70 1.58 -0.85 0.00 0.00 174.74 176.66 2kpu n HIS 94 N -0.76 0.95 -3.34 1.40 -0.00 -1.26 -4.61 115.22 107.60 2kpu n HIS 94 Ca -0.08 0.33 -0.46 0.00 0.46 0.00 0.00 57.72 57.98 2kpu n HIS 94 Cb 0.56 -1.14 -0.04 0.00 -0.12 0.00 0.00 29.99 29.25 2kpu n HIS 94 CO 0.00 0.00 0.00 -1.01 0.46 0.00 0.00 176.34 175.79 2kpu s HIS 95 N -2.72 3.45 -2.31 1.57 3.76 -1.26 -5.35 115.29 112.44 2kpu s HIS 95 Ca -0.04 -1.61 0.18 0.00 -0.15 0.00 0.00 55.06 53.44 2kpu s HIS 95 Cb 0.08 -3.78 0.15 0.00 1.11 0.00 0.00 32.58 30.14 2kpu s HIS 95 CO 0.82 -1.00 1.08 1.58 -0.85 0.00 0.00 174.74 176.37