FMO DATABASE

FMODB ID: ZY5JN

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	OptH
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	-1873102.919081
FMO2-HF: Nuclear repulsion	1797063.336486
FMO2-HF: Total energy	-76039.582595
FMO2-MP2: Total energy	-76252.937479

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.
-3.663	0.715	0.096	-1.977	-2.497	0.008

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 : 0.002 / q_NPA : -0.016

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	-0.018	0.003	3.197	-3.579	0.469	0.098	-1.932	-2.215	0.008
4	A	35	ILE	0	0.022	0.001	4.067	-1.042	-0.848	-0.001	-0.019	-0.174	0.000
5	A	36	LYS	1	0.836	0.931	4.933	1.313	1.449	-0.001	-0.026	-0.108	0.000
6	A	37	GLN	0	0.008	-0.008	6.366	0.245	0.245	0.000	0.000	0.000	0.000
7	A	38	GLY	0	-0.006	-0.002	9.107	0.074	0.074	0.000	0.000	0.000	0.000
8	A	39	GLU	-1	-0.840	-0.903	9.809	-0.945	-0.945	0.000	0.000	0.000	0.000
9	A	40	GLN	0	0.030	0.004	11.155	0.222	0.222	0.000	0.000	0.000	0.000
10	A	41	LEU	0	-0.006	-0.003	12.993	0.085	0.085	0.000	0.000	0.000	0.000
11	A	42	GLU	-1	-0.859	-0.932	14.494	-0.167	-0.167	0.000	0.000	0.000	0.000
12	A	43	GLN	0	-0.029	-0.024	13.998	0.072	0.072	0.000	0.000	0.000	0.000
13	A	44	MET	0	-0.047	-0.010	15.155	0.052	0.052	0.000	0.000	0.000	0.000
14	A	45	ALA	0	0.049	0.021	19.245	0.027	0.027	0.000	0.000	0.000	0.000
15	A	46	GLN	0	-0.039	-0.008	19.012	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	47	GLN	0	0.072	0.036	20.239	0.036	0.036	0.000	0.000	0.000	0.000
17	A	48	LEU	0	-0.013	0.017	23.228	0.019	0.019	0.000	0.000	0.000	0.000
18	A	49	GLU	-1	-0.900	-0.953	25.394	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	50	GLN	0	-0.031	-0.012	25.515	0.000	0.000	0.000	0.000	0.000	0.000
20	A	51	LEU	0	-0.031	-0.021	26.314	0.011	0.011	0.000	0.000	0.000	0.000
21	A	52	LYS	1	0.887	0.941	29.412	0.101	0.101	0.000	0.000	0.000	0.000
22	A	53	SER	0	0.017	0.013	31.030	0.009	0.009	0.000	0.000	0.000	0.000
23	A	54	GLN	0	0.007	-0.001	29.738	0.013	0.013	0.000	0.000	0.000	0.000
24	A	55	LEU	0	0.019	0.024	33.692	0.007	0.007	0.000	0.000	0.000	0.000
25	A	56	GLU	-1	-0.849	-0.918	35.532	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.030	-0.009	37.065	0.006	0.006	0.000	0.000	0.000	0.000
27	A	58	GLN	0	-0.055	-0.055	35.330	0.006	0.006	0.000	0.000	0.000	0.000
28	A	59	LYS	1	0.921	0.981	39.368	0.065	0.065	0.000	0.000	0.000	0.000
29	A	60	ASN	0	0.019	0.004	41.316	0.007	0.007	0.000	0.000	0.000	0.000
30	A	61	MET	0	-0.038	-0.031	40.194	0.004	0.004	0.000	0.000	0.000	0.000
31	A	62	TYR	0	-0.005	-0.044	43.375	0.004	0.004	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.867	-0.964	45.089	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	64	SER	0	-0.087	-0.036	47.047	0.004	0.004	0.000	0.000	0.000	0.000
34	A	65	MET	0	0.022	0.024	45.159	0.003	0.003	0.000	0.000	0.000	0.000
35	A	66	ALA	0	-0.020	0.004	49.390	0.002	0.002	0.000	0.000	0.000	0.000
36	A	67	LYS	1	0.821	0.931	48.999	0.045	0.045	0.000	0.000	0.000	0.000
37	A	68	THR	0	-0.058	-0.047	52.559	0.001	0.001	0.000	0.000	0.000	0.000
38	A	69	THR	0	0.001	0.030	53.173	0.001	0.001	0.000	0.000	0.000	0.000
39	A	70	ASN	0	-0.010	0.003	55.260	0.001	0.001	0.000	0.000	0.000	0.000
40	A	71	LEU	0	-0.005	-0.011	54.707	0.001	0.001	0.000	0.000	0.000	0.000
41	A	72	GLY	0	-0.012	-0.001	58.079	0.001	0.001	0.000	0.000	0.000	0.000
42	A	73	ASP	-1	-1.007	-0.998	60.290	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	74	LEU	0	-0.058	-0.051	59.153	0.000	0.000	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.001	0.012	58.296	0.000	0.000	0.000	0.000	0.000	0.000
45	A	76	GLY	0	0.012	0.019	62.400	0.001	0.001	0.000	0.000	0.000	0.000
46	A	77	THR	0	0.031	-0.010	66.182	0.000	0.000	0.000	0.000	0.000	0.000
47	A	78	SER	0	-0.055	-0.040	68.720	0.000	0.000	0.000	0.000	0.000	0.000
48	A	79	THR	0	-0.069	-0.014	64.785	0.000	0.000	0.000	0.000	0.000	0.000
49	A	80	ASN	0	0.020	-0.005	64.893	0.000	0.000	0.000	0.000	0.000	0.000
50	A	81	THR	0	-0.006	0.022	64.980	0.000	0.000	0.000	0.000	0.000	0.000
51	A	82	LEU	0	0.005	-0.015	65.631	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	83	ALA	0	0.063	0.035	62.029	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	84	ASN	0	-0.038	-0.024	60.836	0.000	0.000	0.000	0.000	0.000	0.000
54	A	85	ASN	0	0.069	-0.006	57.934	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	86	LEU	0	-0.059	-0.029	53.895	0.000	0.000	0.000	0.000	0.000	0.000
56	A	87	PRO	0	-0.007	0.037	52.326	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.838	-0.943	49.580	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	89	ASN	0	0.064	0.005	47.568	0.001	0.001	0.000	0.000	0.000	0.000
59	A	90	TRP	0	0.015	0.034	42.965	0.000	0.000	0.000	0.000	0.000	0.000
60	A	91	LYS	1	0.883	0.974	45.762	0.038	0.038	0.000	0.000	0.000	0.000
61	A	92	GLU	-1	-0.868	-0.941	42.867	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	93	VAL	0	-0.030	0.022	42.448	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.107	-0.098	42.827	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	95	SER	0	-0.029	-0.045	41.944	0.000	0.000	0.000	0.000	0.000	0.000
65	A	96	ASP	-1	-0.865	-0.941	38.280	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	97	ALA	0	-0.050	-0.051	38.929	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	98	MET	0	-0.072	-0.020	40.649	0.000	0.000	0.000	0.000	0.000	0.000
68	A	99	ASN	0	-0.010	0.007	37.280	0.003	0.003	0.000	0.000	0.000	0.000
69	A	100	SER	0	-0.064	-0.025	35.627	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	101	SER	0	0.000	0.008	31.584	0.003	0.003	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.057	-0.036	32.981	0.002	0.002	0.000	0.000	0.000	0.000
72	A	103	SER	0	-0.002	-0.014	34.951	0.000	0.000	0.000	0.000	0.000	0.000
73	A	104	VAL	0	-0.028	0.007	35.026	0.000	0.000	0.000	0.000	0.000	0.000
74	A	105	THR	0	-0.009	-0.023	37.351	0.005	0.005	0.000	0.000	0.000	0.000
75	A	106	PRO	0	-0.028	-0.007	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	107	SER	0	0.091	0.061	39.951	0.001	0.001	0.000	0.000	0.000	0.000
77	A	108	VAL	0	0.106	0.033	41.578	0.003	0.003	0.000	0.000	0.000	0.000
78	A	109	ASN	0	0.019	0.003	41.126	0.004	0.004	0.000	0.000	0.000	0.000
79	A	110	SER	0	-0.057	-0.019	43.361	0.003	0.003	0.000	0.000	0.000	0.000
80	A	111	MET	0	-0.098	-0.032	45.439	0.002	0.002	0.000	0.000	0.000	0.000
81	A	112	MET	0	-0.009	-0.011	47.510	0.003	0.003	0.000	0.000	0.000	0.000
82	A	113	GLY	0	-0.060	-0.029	48.922	0.000	0.000	0.000	0.000	0.000	0.000
83	A	114	GLN	0	-0.007	-0.024	47.135	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	115	PHE	0	0.083	0.032	44.095	0.000	0.000	0.000	0.000	0.000	0.000
85	A	116	ASN	0	-0.055	-0.046	46.127	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.018	0.003	48.401	0.001	0.001	0.000	0.000	0.000	0.000
87	A	118	GLU	-1	-0.837	-0.939	50.127	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	119	VAL	0	-0.081	-0.036	46.402	0.000	0.000	0.000	0.000	0.000	0.000
89	A	120	ASP	-1	-0.843	-0.899	49.856	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.975	-0.988	52.629	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	122	MET	0	-0.036	0.026	54.302	0.000	0.000	0.000	0.000	0.000	0.000
92	A	123	THR	0	0.059	0.047	55.324	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	124	PRO	0	0.031	0.003	55.164	0.000	0.000	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.043	-0.032	56.495	0.001	0.001	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.933	-0.976	58.509	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.002	-0.005	53.533	0.000	0.000	0.000	0.000	0.000	0.000
97	A	128	ILE	0	-0.022	0.001	53.310	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	129	ALA	0	0.055	0.033	55.394	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	130	TYR	0	0.000	0.006	52.015	0.000	0.000	0.000	0.000	0.000	0.000
100	A	131	MET	0	-0.033	-0.040	49.725	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	132	ASN	0	0.042	0.015	52.495	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	133	LYS	1	0.957	0.994	54.733	0.028	0.028	0.000	0.000	0.000	0.000
103	A	134	LYS	1	0.930	0.969	51.765	0.034	0.034	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.020	0.004	48.549	0.000	0.000	0.000	0.000	0.000	0.000
105	A	136	ALA	0	-0.028	-0.013	51.546	0.000	0.000	0.000	0.000	0.000	0.000
106	A	137	GLU	-1	-0.984	-0.992	54.583	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	138	LYS	1	0.864	0.935	49.770	0.035	0.035	0.000	0.000	0.000	0.000
108	A	139	GLY	0	0.037	0.017	49.819	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	140	ALA	0	0.014	0.027	48.058	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	141	TYR	0	-0.004	0.007	48.439	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	142	ASP	-1	-0.866	-0.913	50.139	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	143	ARG	1	0.969	0.954	48.166	0.038	0.038	0.000	0.000	0.000	0.000
113	A	144	VAL	0	0.002	0.044	47.427	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	145	MET	0	-0.040	-0.048	46.809	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	146	ALA	0	0.005	0.025	44.440	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.888	-0.965	42.910	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	148	LYS	1	0.890	0.964	42.356	0.036	0.036	0.000	0.000	0.000	0.000
118	A	149	ALA	0	-0.013	-0.003	40.071	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	150	TYR	0	-0.001	-0.090	38.387	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	151	ASN	0	-0.017	-0.017	37.762	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	152	ASN	0	-0.076	-0.035	36.288	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	153	GLN	0	0.086	0.037	31.305	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	154	MET	0	0.013	0.010	32.964	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	155	GLN	0	-0.061	-0.031	33.264	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	156	GLU	-1	-0.835	-0.917	29.676	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	157	LEU	0	-0.022	-0.016	28.026	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	158	SER	0	-0.044	-0.026	28.235	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	159	ASP	-1	-0.894	-0.941	28.883	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	160	MET	0	-0.061	-0.033	24.826	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	161	GLN	0	-0.018	0.000	24.056	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	162	ALA	0	0.059	0.031	24.049	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	163	LEU	0	-0.055	-0.027	22.427	0.005	0.005	0.000	0.000	0.000	0.000
133	A	164	THR	0	0.017	-0.024	19.043	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.995	-0.990	19.551	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	166	GLN	0	-0.010	-0.006	20.167	0.005	0.005	0.000	0.000	0.000	0.000
136	A	167	ILE	0	0.013	0.006	16.232	0.013	0.013	0.000	0.000	0.000	0.000
137	A	168	LYS	1	0.984	1.001	15.662	0.192	0.192	0.000	0.000	0.000	0.000
138	A	169	SER	0	-0.084	-0.053	16.629	0.003	0.003	0.000	0.000	0.000	0.000
139	A	170	THR	0	-0.194	-0.091	17.341	0.022	0.022	0.000	0.000	0.000	0.000
140	A	171	PRO	0	-0.032	-0.012	12.946	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	172	ASP	-1	-0.783	-0.892	13.992	0.034	0.034	0.000	0.000	0.000	0.000
142	A	173	LEU	0	0.013	-0.007	8.899	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	174	LYS	1	0.959	0.996	12.912	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	175	SER	0	-0.009	-0.017	16.469	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	176	ILE	0	-0.023	-0.009	12.101	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	177	ALA	0	0.018	0.019	15.172	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	178	ASP	-1	-0.903	-0.953	16.456	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	179	LEU	0	-0.041	-0.014	18.969	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	GLN	0	0.042	0.027	16.508	0.013	0.013	0.000	0.000	0.000	0.000
150	A	181	ALA	0	0.039	0.012	19.146	0.004	0.004	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.872	0.935	21.706	0.101	0.101	0.000	0.000	0.000	0.000
152	A	183	ILE	0	0.050	0.008	20.671	0.008	0.008	0.000	0.000	0.000	0.000
153	A	184	GLN	0	-0.040	-0.018	21.587	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	185	THR	0	-0.032	-0.014	24.169	0.011	0.011	0.000	0.000	0.000	0.000
155	A	186	SER	0	-0.004	-0.007	27.246	0.006	0.006	0.000	0.000	0.000	0.000
156	A	187	GLN	0	-0.040	-0.008	23.381	0.012	0.012	0.000	0.000	0.000	0.000
157	A	188	GLY	0	0.018	0.007	27.920	0.007	0.007	0.000	0.000	0.000	0.000
158	A	189	ALA	0	-0.014	0.006	30.183	0.007	0.007	0.000	0.000	0.000	0.000
159	A	190	ILE	0	0.044	0.021	30.298	0.007	0.007	0.000	0.000	0.000	0.000
160	A	191	GLN	0	0.001	0.004	28.259	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.026	0.004	32.902	0.005	0.005	0.000	0.000	0.000	0.000
162	A	193	GLU	-1	-0.737	-0.800	35.390	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	194	GLN	0	0.006	-0.018	35.647	0.009	0.009	0.000	0.000	0.000	0.000
164	A	195	ALA	0	0.019	0.045	37.598	0.004	0.004	0.000	0.000	0.000	0.000
165	A	196	LYS	1	0.847	0.907	39.334	0.059	0.059	0.000	0.000	0.000	0.000
166	A	197	LEU	0	0.000	0.017	39.173	0.004	0.004	0.000	0.000	0.000	0.000
167	A	198	ASN	0	0.046	0.027	38.989	0.004	0.004	0.000	0.000	0.000	0.000
168	A	199	LEU	0	0.028	0.018	43.119	0.003	0.003	0.000	0.000	0.000	0.000
169	A	200	MET	0	-0.016	-0.021	45.190	0.003	0.003	0.000	0.000	0.000	0.000
170	A	201	ASN	0	-0.043	-0.031	45.896	0.002	0.002	0.000	0.000	0.000	0.000
171	A	202	MET	0	-0.017	-0.013	47.155	0.002	0.002	0.000	0.000	0.000	0.000
172	A	203	LEU	0	-0.035	-0.034	48.782	0.003	0.003	0.000	0.000	0.000	0.000
173	A	204	GLN	0	0.093	0.037	50.310	0.002	0.002	0.000	0.000	0.000	0.000
174	A	205	GLN	0	0.036	0.022	50.687	0.003	0.003	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.042	-0.047	53.142	0.002	0.002	0.000	0.000	0.000	0.000
176	A	207	GLN	0	0.034	0.033	53.571	0.002	0.002	0.000	0.000	0.000	0.000
177	A	208	ASP	-1	-0.870	-0.935	55.961	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	209	LYS	1	0.806	0.920	55.048	0.040	0.040	0.000	0.000	0.000	0.000
179	A	210	LEU	0	0.042	0.030	59.245	0.001	0.001	0.000	0.000	0.000	0.000
180	A	211	LEU	0	0.031	0.032	60.807	0.001	0.001	0.000	0.000	0.000	0.000
181	A	212	ARG	1	0.855	0.903	59.411	0.033	0.033	0.000	0.000	0.000	0.000
182	A	213	ALA	0	-0.017	-0.009	63.791	0.001	0.001	0.000	0.000	0.000	0.000
183	A	214	GLN	0	0.064	0.054	64.917	0.001	0.001	0.000	0.000	0.000	0.000
184	A	215	LYS	1	0.827	0.933	65.099	0.027	0.027	0.000	0.000	0.000	0.000
185	A	216	ASP	-1	-0.923	-0.946	68.902	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	217	ARG	1	0.931	0.947	70.639	0.021	0.021	0.000	0.000	0.000	0.000
187	A	218	ALA	0	-0.029	0.000	72.824	0.001	0.001	0.000	0.000	0.000	0.000

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