FMO DATABASE

FMODB ID: R5GZ8

Calculation Name: 1R8I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L6G5

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1872143.810496
FMO2-HF: Nuclear repulsion	1796102.367437
FMO2-HF: Total energy	-76041.44306
FMO2-MP2: Total energy	-76254.5581

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR)

Summations of interaction energy for fragment #1(A:32:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.909	1.237	0.093	-1.916	-2.323	0.007

Interaction energy analysis for fragmet #1(A:32:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	34	LEU	0	-0.021	0.003	3.109	-3.212	0.731	0.094	-1.895	-2.142	0.007
4	A	35	ILE	0	0.020	0.001	3.994	-0.949	-0.746	-0.001	-0.021	-0.181	0.000
5	A	36	LYS	1	0.827	0.913	4.909	1.690	1.690	0.000	0.000	0.000	0.000
6	A	37	GLN	0	0.013	-0.004	6.367	0.321	0.321	0.000	0.000	0.000	0.000
7	A	38	GLY	0	-0.002	0.000	9.026	0.099	0.099	0.000	0.000	0.000	0.000
8	A	39	GLU	-1	-0.825	-0.884	9.847	-1.115	-1.115	0.000	0.000	0.000	0.000
9	A	40	GLN	0	0.023	0.002	10.795	0.231	0.231	0.000	0.000	0.000	0.000
10	A	41	LEU	0	-0.003	-0.001	12.914	0.096	0.096	0.000	0.000	0.000	0.000
11	A	42	GLU	-1	-0.796	-0.882	14.420	-0.188	-0.188	0.000	0.000	0.000	0.000
12	A	43	GLN	0	-0.018	-0.023	13.493	0.073	0.073	0.000	0.000	0.000	0.000
13	A	44	MET	0	-0.051	-0.010	15.144	0.059	0.059	0.000	0.000	0.000	0.000
14	A	45	ALA	0	0.044	0.020	19.171	0.032	0.032	0.000	0.000	0.000	0.000
15	A	46	GLN	0	-0.060	-0.020	19.197	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	47	GLN	0	0.064	0.031	19.524	0.040	0.040	0.000	0.000	0.000	0.000
17	A	48	LEU	0	-0.005	0.011	23.128	0.021	0.021	0.000	0.000	0.000	0.000
18	A	49	GLU	-1	-0.809	-0.870	25.325	-0.107	-0.107	0.000	0.000	0.000	0.000
19	A	50	GLN	0	-0.040	-0.016	25.529	0.002	0.002	0.000	0.000	0.000	0.000
20	A	51	LEU	0	-0.028	-0.021	26.314	0.013	0.013	0.000	0.000	0.000	0.000
21	A	52	LYS	1	0.795	0.863	29.217	0.120	0.120	0.000	0.000	0.000	0.000
22	A	53	SER	0	-0.010	0.003	30.970	0.010	0.010	0.000	0.000	0.000	0.000
23	A	54	GLN	0	0.016	-0.001	29.740	0.014	0.014	0.000	0.000	0.000	0.000
24	A	55	LEU	0	0.034	0.033	33.680	0.008	0.008	0.000	0.000	0.000	0.000
25	A	56	GLU	-1	-0.747	-0.844	35.459	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.040	-0.017	36.756	0.006	0.006	0.000	0.000	0.000	0.000
27	A	58	GLN	0	-0.060	-0.047	35.619	0.005	0.005	0.000	0.000	0.000	0.000
28	A	59	LYS	1	0.845	0.927	39.358	0.074	0.074	0.000	0.000	0.000	0.000
29	A	60	ASN	0	-0.042	-0.036	41.085	0.007	0.007	0.000	0.000	0.000	0.000
30	A	61	MET	0	-0.002	-0.012	40.360	0.005	0.005	0.000	0.000	0.000	0.000
31	A	62	TYR	0	-0.013	-0.044	43.324	0.004	0.004	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.734	-0.851	45.050	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	64	SER	0	-0.038	-0.014	46.999	0.003	0.003	0.000	0.000	0.000	0.000
34	A	65	MET	0	-0.040	0.014	45.078	0.003	0.003	0.000	0.000	0.000	0.000
35	A	66	ALA	0	-0.009	0.009	49.372	0.002	0.002	0.000	0.000	0.000	0.000
36	A	67	LYS	1	0.796	0.898	49.225	0.050	0.050	0.000	0.000	0.000	0.000
37	A	68	THR	0	-0.061	-0.046	52.466	0.001	0.001	0.000	0.000	0.000	0.000
38	A	69	THR	0	-0.001	0.022	53.042	0.001	0.001	0.000	0.000	0.000	0.000
39	A	70	ASN	0	-0.002	0.003	55.214	0.001	0.001	0.000	0.000	0.000	0.000
40	A	71	LEU	0	0.003	0.006	54.563	0.001	0.001	0.000	0.000	0.000	0.000
41	A	72	GLY	0	-0.006	0.000	58.040	0.001	0.001	0.000	0.000	0.000	0.000
42	A	73	ASP	-1	-1.002	-0.999	60.264	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	74	LEU	0	-0.060	-0.048	59.218	0.000	0.000	0.000	0.000	0.000	0.000
44	A	75	LEU	0	-0.005	0.002	58.182	0.000	0.000	0.000	0.000	0.000	0.000
45	A	76	GLY	0	0.011	0.019	62.373	0.001	0.001	0.000	0.000	0.000	0.000
46	A	77	THR	0	0.032	-0.007	66.156	0.000	0.000	0.000	0.000	0.000	0.000
47	A	78	SER	0	-0.068	-0.036	68.692	0.000	0.000	0.000	0.000	0.000	0.000
48	A	79	THR	0	0.003	0.010	64.163	0.000	0.000	0.000	0.000	0.000	0.000
49	A	80	ASN	0	-0.028	-0.019	64.859	0.000	0.000	0.000	0.000	0.000	0.000
50	A	81	THR	0	-0.008	0.015	64.937	0.000	0.000	0.000	0.000	0.000	0.000
51	A	82	LEU	0	0.014	-0.004	65.580	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	83	ALA	0	0.048	0.037	62.016	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	84	ASN	0	-0.019	-0.017	61.015	0.000	0.000	0.000	0.000	0.000	0.000
54	A	85	ASN	0	0.056	-0.005	58.153	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	86	LEU	0	-0.030	-0.019	53.601	0.000	0.000	0.000	0.000	0.000	0.000
56	A	87	PRO	0	-0.026	0.028	52.262	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.852	-0.946	49.527	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	89	ASN	0	0.059	0.016	47.498	0.001	0.001	0.000	0.000	0.000	0.000
59	A	90	TRP	0	0.017	0.025	42.843	0.000	0.000	0.000	0.000	0.000	0.000
60	A	91	LYS	1	0.916	0.986	45.691	0.041	0.041	0.000	0.000	0.000	0.000
61	A	92	GLU	-1	-0.877	-0.952	42.903	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	93	VAL	0	-0.036	-0.010	42.376	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.097	-0.089	42.776	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	95	SER	0	-0.015	-0.020	41.980	0.000	0.000	0.000	0.000	0.000	0.000
65	A	96	ASP	-1	-0.874	-0.938	38.240	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	97	ALA	0	-0.060	-0.053	38.893	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	98	MET	0	-0.068	-0.025	40.623	0.000	0.000	0.000	0.000	0.000	0.000
68	A	99	ASN	0	-0.020	-0.001	37.257	0.003	0.003	0.000	0.000	0.000	0.000
69	A	100	SER	0	-0.056	-0.021	35.600	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	101	SER	0	0.012	0.013	32.199	0.002	0.002	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.073	-0.046	32.881	0.001	0.001	0.000	0.000	0.000	0.000
72	A	103	SER	0	-0.014	-0.019	34.918	0.000	0.000	0.000	0.000	0.000	0.000
73	A	104	VAL	0	-0.028	-0.004	34.962	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	105	THR	0	-0.022	-0.027	37.341	0.006	0.006	0.000	0.000	0.000	0.000
75	A	106	PRO	0	0.001	-0.005	40.687	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	107	SER	0	0.047	0.038	39.839	0.000	0.000	0.000	0.000	0.000	0.000
77	A	108	VAL	0	0.088	0.016	41.549	0.003	0.003	0.000	0.000	0.000	0.000
78	A	109	ASN	0	0.031	0.011	40.627	0.005	0.005	0.000	0.000	0.000	0.000
79	A	110	SER	0	-0.005	0.022	43.316	0.002	0.002	0.000	0.000	0.000	0.000
80	A	111	MET	0	-0.063	-0.016	45.405	0.003	0.003	0.000	0.000	0.000	0.000
81	A	112	MET	0	-0.001	0.001	47.471	0.003	0.003	0.000	0.000	0.000	0.000
82	A	113	GLY	0	-0.059	-0.034	48.877	0.000	0.000	0.000	0.000	0.000	0.000
83	A	114	GLN	0	0.020	-0.004	46.997	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	115	PHE	0	0.060	0.033	44.061	0.000	0.000	0.000	0.000	0.000	0.000
85	A	116	ASN	0	-0.056	-0.045	46.108	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.010	0.004	48.376	0.002	0.002	0.000	0.000	0.000	0.000
87	A	118	GLU	-1	-0.819	-0.920	50.147	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	119	VAL	0	-0.109	-0.041	46.366	0.000	0.000	0.000	0.000	0.000	0.000
89	A	120	ASP	-1	-0.840	-0.905	49.814	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.966	-0.982	52.592	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	122	MET	0	-0.030	0.016	54.409	0.000	0.000	0.000	0.000	0.000	0.000
92	A	123	THR	0	0.067	0.049	55.279	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	124	PRO	0	0.033	0.005	55.038	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.042	-0.038	56.438	0.001	0.001	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.955	-0.981	58.454	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.000	-0.003	53.501	0.000	0.000	0.000	0.000	0.000	0.000
97	A	128	ILE	0	-0.013	0.003	52.734	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	129	ALA	0	0.047	0.031	55.347	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	130	TYR	0	0.028	0.004	51.840	0.000	0.000	0.000	0.000	0.000	0.000
100	A	131	MET	0	-0.046	-0.046	49.028	0.000	0.000	0.000	0.000	0.000	0.000
101	A	132	ASN	0	0.026	0.015	52.468	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	133	LYS	1	0.827	0.906	54.701	0.031	0.031	0.000	0.000	0.000	0.000
103	A	134	LYS	1	0.909	0.968	51.741	0.037	0.037	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.040	0.007	48.215	0.000	0.000	0.000	0.000	0.000	0.000
105	A	136	ALA	0	-0.036	-0.014	51.512	0.000	0.000	0.000	0.000	0.000	0.000
106	A	137	GLU	-1	-0.854	-0.911	54.556	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	138	LYS	1	0.798	0.903	49.288	0.040	0.040	0.000	0.000	0.000	0.000
108	A	139	GLY	0	0.041	0.019	49.803	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	140	ALA	0	0.009	0.024	48.044	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	141	TYR	0	0.009	0.004	48.422	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	142	ASP	-1	-0.865	-0.924	50.147	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	143	ARG	1	0.783	0.823	48.171	0.044	0.044	0.000	0.000	0.000	0.000
113	A	144	VAL	0	0.008	0.042	47.435	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	145	MET	0	-0.032	-0.034	46.816	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	146	ALA	0	0.013	0.028	44.431	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.799	-0.907	42.917	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	148	LYS	1	0.892	0.965	42.375	0.040	0.040	0.000	0.000	0.000	0.000
118	A	149	ALA	0	-0.002	0.005	40.137	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	150	TYR	0	0.008	-0.047	38.509	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	151	ASN	0	-0.037	-0.026	37.779	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	152	ASN	0	-0.051	-0.024	36.751	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	153	GLN	0	0.069	0.047	31.415	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	154	MET	0	0.025	0.012	32.987	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	155	GLN	0	-0.105	-0.054	33.299	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	156	GLU	-1	-0.795	-0.885	29.825	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	157	LEU	0	-0.016	-0.009	28.216	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	158	SER	0	-0.012	-0.019	28.276	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	159	ASP	-1	-0.856	-0.916	28.799	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	160	MET	0	-0.046	-0.019	24.832	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	161	GLN	0	-0.017	-0.001	24.110	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	162	ALA	0	0.058	0.030	23.965	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	163	LEU	0	-0.053	-0.027	22.085	0.004	0.004	0.000	0.000	0.000	0.000
133	A	164	THR	0	0.014	-0.018	19.069	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.973	-0.984	19.465	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	166	GLN	0	-0.010	-0.008	20.083	0.004	0.004	0.000	0.000	0.000	0.000
136	A	167	ILE	0	0.004	0.001	16.330	0.013	0.013	0.000	0.000	0.000	0.000
137	A	168	LYS	1	0.923	0.952	15.447	0.223	0.223	0.000	0.000	0.000	0.000
138	A	169	SER	0	-0.063	-0.048	16.545	0.006	0.006	0.000	0.000	0.000	0.000
139	A	170	THR	0	-0.211	-0.098	17.444	0.027	0.027	0.000	0.000	0.000	0.000
140	A	171	PRO	0	-0.008	0.006	12.902	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	172	ASP	-1	-0.722	-0.843	14.096	0.016	0.016	0.000	0.000	0.000	0.000
142	A	173	LEU	0	-0.030	-0.020	8.939	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	174	LYS	1	0.919	0.975	12.993	0.007	0.007	0.000	0.000	0.000	0.000
144	A	175	SER	0	-0.028	-0.047	16.539	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	176	ILE	0	-0.012	-0.003	12.269	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	177	ALA	0	0.009	0.012	15.099	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	178	ASP	-1	-0.892	-0.954	16.484	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	179	LEU	0	-0.028	-0.008	18.996	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	180	GLN	0	0.016	0.015	16.494	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	181	ALA	0	0.024	0.007	19.154	0.005	0.005	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.821	0.895	21.703	0.113	0.113	0.000	0.000	0.000	0.000
152	A	183	ILE	0	0.049	0.006	20.677	0.010	0.010	0.000	0.000	0.000	0.000
153	A	184	GLN	0	-0.028	-0.010	21.440	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	185	THR	0	-0.039	-0.024	24.147	0.012	0.012	0.000	0.000	0.000	0.000
155	A	186	SER	0	-0.009	-0.019	27.222	0.008	0.008	0.000	0.000	0.000	0.000
156	A	187	GLN	0	-0.041	-0.009	23.260	0.012	0.012	0.000	0.000	0.000	0.000
157	A	188	GLY	0	0.035	0.018	27.893	0.008	0.008	0.000	0.000	0.000	0.000
158	A	189	ALA	0	-0.016	0.004	30.145	0.008	0.008	0.000	0.000	0.000	0.000
159	A	190	ILE	0	0.054	0.023	30.647	0.007	0.007	0.000	0.000	0.000	0.000
160	A	191	GLN	0	-0.016	-0.005	28.204	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.029	0.006	32.862	0.006	0.006	0.000	0.000	0.000	0.000
162	A	193	GLU	-1	-0.755	-0.832	35.362	-0.066	-0.066	0.000	0.000	0.000	0.000
163	A	194	GLN	0	0.020	-0.002	35.159	0.010	0.010	0.000	0.000	0.000	0.000
164	A	195	ALA	0	0.015	0.038	37.543	0.004	0.004	0.000	0.000	0.000	0.000
165	A	196	LYS	1	0.860	0.911	39.287	0.064	0.064	0.000	0.000	0.000	0.000
166	A	197	LEU	0	-0.001	0.005	39.473	0.005	0.005	0.000	0.000	0.000	0.000
167	A	198	ASN	0	0.041	0.023	39.074	0.004	0.004	0.000	0.000	0.000	0.000
168	A	199	LEU	0	0.027	0.020	43.058	0.004	0.004	0.000	0.000	0.000	0.000
169	A	200	MET	0	-0.021	-0.024	45.143	0.003	0.003	0.000	0.000	0.000	0.000
170	A	201	ASN	0	-0.044	-0.046	45.794	0.003	0.003	0.000	0.000	0.000	0.000
171	A	202	MET	0	-0.031	-0.018	47.008	0.002	0.002	0.000	0.000	0.000	0.000
172	A	203	LEU	0	-0.022	-0.027	48.717	0.003	0.003	0.000	0.000	0.000	0.000
173	A	204	GLN	0	0.078	0.033	50.085	0.003	0.003	0.000	0.000	0.000	0.000
174	A	205	GLN	0	0.028	0.026	50.487	0.004	0.004	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.018	-0.020	53.074	0.002	0.002	0.000	0.000	0.000	0.000
176	A	207	GLN	0	0.012	0.004	53.176	0.002	0.002	0.000	0.000	0.000	0.000
177	A	208	ASP	-1	-0.799	-0.883	56.142	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	209	LYS	1	0.789	0.903	54.872	0.043	0.043	0.000	0.000	0.000	0.000
179	A	210	LEU	0	0.046	0.023	59.181	0.001	0.001	0.000	0.000	0.000	0.000
180	A	211	LEU	0	0.024	0.026	60.760	0.002	0.002	0.000	0.000	0.000	0.000
181	A	212	ARG	1	0.771	0.850	59.206	0.037	0.037	0.000	0.000	0.000	0.000
182	A	213	ALA	0	-0.015	-0.007	63.721	0.001	0.001	0.000	0.000	0.000	0.000
183	A	214	GLN	0	0.065	0.044	64.973	0.002	0.002	0.000	0.000	0.000	0.000
184	A	215	LYS	1	0.821	0.928	65.134	0.030	0.030	0.000	0.000	0.000	0.000
185	A	216	ASP	-1	-0.915	-0.946	68.903	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	217	ARG	1	0.922	0.943	70.568	0.023	0.023	0.000	0.000	0.000	0.000
187	A	218	ALA	0	-0.029	0.003	72.724	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR)