FMO DATABASE

FMODB ID: M3RQZ

Calculation Name: 1F6F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F6F

Chain ID: A

ChEMBL ID:

UniProt ID: P16038

Base Structure: X-ray

Registration Date: 2023-03-13

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2007800.396212
FMO2-HF: Nuclear repulsion	1932294.409633
FMO2-HF: Total energy	-75505.986579
FMO2-MP2: Total energy	-75725.468099

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:1:ALA)

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

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.
-0.869	0.765	-0.003	-0.899	-0.732	0.001

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.002

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	3	HIS	0	0.016	0.009	3.505	-2.016	-0.382	-0.003	-0.899	-0.732	0.001
4	A	4	PRO	0	-0.001	-0.005	6.243	0.420	0.420	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.043	0.011	9.824	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.098	0.017	12.656	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.011	0.008	9.702	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.959	1.001	9.906	0.321	0.321	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.066	-0.064	12.587	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.047	0.013	14.360	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.014	0.013	14.991	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.067	0.029	13.047	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.912	0.971	11.695	0.235	0.235	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.022	0.003	11.915	0.032	0.032	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.027	-0.001	14.565	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.043	0.021	16.006	0.012	0.012	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.075	0.026	19.035	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.044	0.023	22.467	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.014	0.001	18.304	0.013	0.013	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.033	-0.013	19.554	0.016	0.016	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.088	0.032	22.186	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.888	-0.937	23.396	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.956	0.958	16.227	0.077	0.077	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.041	0.038	24.218	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.021	-0.024	27.015	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.057	-0.024	26.224	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.054	0.037	26.077	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.026	0.000	28.917	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.034	-0.019	31.820	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.037	-0.013	31.054	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.051	0.014	32.049	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.012	0.002	34.798	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.896	0.959	35.803	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.052	0.026	34.055	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.023	0.010	38.206	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.025	0.013	40.663	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.929	-0.962	39.174	0.023	0.023	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.082	-0.043	39.154	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.005	0.001	44.126	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.019	0.017	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.889	0.948	44.781	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.035	-0.017	48.313	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.817	-0.922	50.050	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-1.006	-0.983	51.781	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.045	-0.049	51.037	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.062	0.004	51.594	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	VAL	0	-0.004	-0.011	56.331	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.005	-0.002	50.340	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.029	-0.025	52.490	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	60	CYS	0	-0.109	-0.053	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.084	0.044	43.462	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.057	-0.038	42.791	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	SER	0	-0.080	-0.032	45.893	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	64	SER	0	0.019	0.013	47.901	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.004	0.018	41.851	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	66	THR	0	-0.006	-0.012	45.772	0.001	0.001	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.033	-0.015	43.049	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.014	0.038	42.852	0.001	0.001	0.000	0.000	0.000	0.000
59	A	69	ASN	0	0.060	0.014	44.951	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.025	0.018	47.452	0.001	0.001	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.997	0.978	44.437	0.023	0.023	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.002	0.000	45.242	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.864	-0.935	46.346	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.002	0.011	42.060	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	75	ILE	0	-0.057	-0.042	41.238	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.023	0.001	41.666	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.053	-0.005	40.649	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.851	-0.931	38.777	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.834	-0.928	33.617	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	80	LYS	1	0.951	0.990	35.004	0.064	0.064	0.000	0.000	0.000	0.000
71	A	81	ILE	0	0.027	0.007	36.346	0.001	0.001	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.017	-0.002	36.363	0.003	0.003	0.000	0.000	0.000	0.000
73	A	83	PHE	0	0.024	-0.002	29.735	0.002	0.002	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.915	0.973	34.319	0.049	0.049	0.000	0.000	0.000	0.000
75	A	85	LEU	0	0.013	0.010	36.717	0.003	0.003	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.032	-0.014	32.952	0.003	0.003	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.007	0.001	31.107	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	SER	0	0.021	0.013	34.484	0.003	0.003	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.021	0.000	37.929	0.003	0.003	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.026	-0.019	31.925	0.003	0.003	0.000	0.000	0.000	0.000
81	A	91	HIS	0	0.013	0.012	32.203	0.006	0.006	0.000	0.000	0.000	0.000
82	A	92	SER	0	-0.026	-0.022	36.535	0.003	0.003	0.000	0.000	0.000	0.000
83	A	93	TRP	0	-0.070	-0.055	38.380	0.003	0.003	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.872	-0.938	35.514	0.005	0.005	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.852	-0.945	37.964	0.001	0.001	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.006	0.005	41.260	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.011	-0.006	37.681	0.002	0.002	0.000	0.000	0.000	0.000
88	A	98	HIS	0	0.000	0.004	39.618	0.004	0.004	0.000	0.000	0.000	0.000
89	A	99	HIS	0	-0.021	-0.010	40.889	0.002	0.002	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.017	0.000	43.293	0.001	0.001	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.014	-0.019	39.247	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.021	-0.001	42.572	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.831	-0.890	44.635	0.013	0.013	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.080	-0.054	44.421	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.023	0.026	43.463	0.002	0.002	0.000	0.000	0.000	0.000
96	A	106	ASN	0	-0.059	0.003	45.388	0.002	0.002	0.000	0.000	0.000	0.000
97	A	107	SER	0	0.035	0.002	47.757	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.912	0.963	49.611	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.052	0.031	49.563	0.002	0.002	0.000	0.000	0.000	0.000
100	A	110	THR	0	-0.068	-0.062	46.910	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	111	SER	0	0.086	0.048	44.281	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	PRO	0	-0.039	-0.007	46.005	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	ALA	0	0.001	-0.018	42.905	0.001	0.001	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.024	0.003	42.062	0.001	0.001	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.036	0.022	41.172	0.000	0.000	0.000	0.000	0.000	0.000
106	A	116	THR	0	0.007	0.011	37.467	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.881	0.929	37.414	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.034	0.017	37.633	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	119	GLN	0	0.006	-0.004	35.871	0.000	0.000	0.000	0.000	0.000	0.000
110	A	120	GLU	-1	-0.813	-0.904	31.531	0.040	0.040	0.000	0.000	0.000	0.000
111	A	121	ILE	0	-0.030	-0.013	32.969	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.887	0.966	34.215	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.957	-0.980	30.161	0.024	0.024	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.885	0.937	26.998	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	125	ALA	0	-0.004	0.008	29.926	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.987	0.987	29.550	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.019	0.006	24.658	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.040	-0.028	26.225	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	129	VAL	0	-0.005	-0.006	28.132	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.881	-0.923	23.153	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	131	GLY	0	-0.013	-0.009	23.881	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	132	VAL	0	-0.037	-0.039	24.888	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.904	-0.950	26.925	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.039	-0.012	20.880	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.069	-0.042	24.098	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.037	0.016	25.442	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.936	0.967	25.423	0.068	0.068	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.818	0.917	18.403	0.181	0.181	0.000	0.000	0.000	0.000
129	A	139	ILE	0	-0.021	-0.020	24.752	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	140	HIS	0	-0.058	-0.039	27.860	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	141	PRO	0	-0.011	-0.004	26.858	0.005	0.005	0.000	0.000	0.000	0.000
132	A	142	GLY	0	-0.029	-0.012	29.008	0.004	0.004	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.859	-0.918	31.346	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.902	0.937	32.579	0.051	0.051	0.000	0.000	0.000	0.000
135	A	145	ASN	0	-0.001	-0.021	32.365	0.002	0.002	0.000	0.000	0.000	0.000
136	A	146	GLU	-1	-0.903	-0.948	36.103	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	147	PRO	0	-0.040	-0.006	39.328	0.001	0.001	0.000	0.000	0.000	0.000
138	A	148	TYR	0	0.009	0.001	37.744	0.000	0.000	0.000	0.000	0.000	0.000
139	A	149	PRO	0	-0.032	-0.011	42.004	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	VAL	0	0.067	0.029	43.812	0.001	0.001	0.000	0.000	0.000	0.000
141	A	151	TRP	0	-0.024	-0.010	46.135	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	SER	0	0.035	-0.001	48.243	0.001	0.001	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.903	-0.957	50.883	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	154	GLN	0	0.024	0.030	45.867	0.002	0.002	0.000	0.000	0.000	0.000
145	A	155	SER	0	0.041	0.023	49.880	0.001	0.001	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.047	-0.046	51.977	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.035	-0.022	47.268	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.017	-0.012	50.252	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.065	-0.015	52.796	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	GLN	0	0.016	-0.006	56.456	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.910	-0.938	58.939	0.006	0.006	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.848	-0.961	58.533	0.010	0.010	0.000	0.000	0.000	0.000
153	A	163	ASN	0	-0.022	-0.006	58.188	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.005	-0.005	57.214	0.000	0.000	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.896	0.942	51.519	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.924	0.956	53.723	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.021	0.005	54.066	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	ALA	0	0.007	0.018	51.882	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	169	PHE	0	0.026	-0.005	46.796	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	170	TYR	0	0.001	0.022	49.265	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.879	0.933	50.190	0.001	0.001	0.000	0.000	0.000	0.000
162	A	172	LEU	0	0.011	0.016	44.584	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	173	PHE	0	0.035	0.004	43.860	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	HIS	0	0.036	0.021	45.346	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.045	0.040	39.980	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	HIS	0	0.002	0.004	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.949	0.966	42.421	0.006	0.006	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.752	-0.872	40.608	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.013	0.002	37.934	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.015	-0.006	37.795	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.898	0.944	39.660	0.013	0.013	0.000	0.000	0.000	0.000
172	A	183	ILE	0	0.028	0.024	34.276	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	TYR	0	0.026	0.009	33.245	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.046	-0.040	35.406	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	186	TYR	0	0.005	-0.011	36.801	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.020	0.014	30.108	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.898	0.963	32.368	0.016	0.016	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.017	0.002	34.154	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	LEU	0	0.013	0.009	31.940	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.911	0.983	27.919	0.039	0.039	0.000	0.000	0.000	0.000
181	A	197	CYS	0	-0.096	-0.067	29.755	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.857	0.941	33.526	0.048	0.048	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.008	-0.005	29.711	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	195	THR	0	-0.093	-0.032	26.181	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	196	SER	0	0.018	0.020	28.002	0.004	0.004	0.000	0.000	0.000	0.000

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