FMO DATABASE

FMODB ID: G5391

Calculation Name: 1S7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7H

Chain ID: A

ChEMBL ID:

UniProt ID: O34911

Base Structure: X-ray

Registration Date: 2023-09-24

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1964465.001431
FMO2-HF: Nuclear repulsion	1891766.576724
FMO2-HF: Total energy	-72698.424707
FMO2-MP2: Total energy	-72907.078539

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
-4.185	-1.853	10.438	-6.506	-6.263	-0.031

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.011

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	10	ILE	0	-0.035	-0.010	2.834	-0.542	1.762	0.243	-1.013	-1.534	0.004
4	A	11	ALA	0	0.026	0.024	5.280	-0.631	-0.606	-0.001	-0.003	-0.021	0.000
5	A	12	GLY	0	0.019	-0.014	9.075	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	13	PHE	0	0.003	-0.015	11.497	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.926	0.973	15.238	0.009	0.009	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.002	-0.005	17.581	0.001	0.001	0.000	0.000	0.000	0.000
9	A	16	SER	0	0.029	0.003	21.039	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.005	-0.006	24.503	0.006	0.006	0.000	0.000	0.000	0.000
11	A	18	TYR	0	-0.001	-0.023	27.229	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	19	PRO	0	-0.026	-0.002	30.709	0.001	0.001	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.056	-0.031	33.516	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	21	THR	0	0.007	-0.009	36.467	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.885	-0.947	37.783	0.021	0.021	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.936	-0.964	38.145	0.028	0.028	0.000	0.000	0.000	0.000
17	A	24	PHE	0	0.033	-0.002	32.813	0.003	0.003	0.000	0.000	0.000	0.000
18	A	25	ILE	0	0.004	-0.003	32.244	0.003	0.003	0.000	0.000	0.000	0.000
19	A	26	SER	0	-0.033	-0.021	32.061	0.002	0.002	0.000	0.000	0.000	0.000
20	A	27	VAL	0	0.016	0.021	31.783	0.005	0.005	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.002	0.001	27.209	0.006	0.006	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.933	0.972	27.791	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.028	-0.028	28.434	0.007	0.007	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.069	0.046	27.204	0.005	0.005	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.022	0.005	22.056	0.010	0.010	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.863	0.940	24.272	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.918	0.951	26.468	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.023	0.010	21.310	0.007	0.007	0.000	0.000	0.000	0.000
29	A	36	ASP	-1	-0.840	-0.899	20.845	0.164	0.164	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.008	-0.028	18.164	0.022	0.022	0.000	0.000	0.000	0.000
31	A	38	SER	0	-0.057	-0.043	17.142	0.017	0.017	0.000	0.000	0.000	0.000
32	A	39	LYS	1	0.857	0.939	14.363	-0.264	-0.264	0.000	0.000	0.000	0.000
33	A	40	VAL	0	0.012	-0.002	12.190	0.107	0.107	0.000	0.000	0.000	0.000
34	A	41	TRP	0	0.008	0.038	11.040	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	42	THR	0	-0.006	-0.020	12.875	0.004	0.004	0.000	0.000	0.000	0.000
36	A	43	LYS	1	0.947	0.980	15.812	0.033	0.033	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.011	0.001	17.690	0.011	0.011	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.914	-0.929	21.057	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	46	HIS	0	0.003	-0.012	23.399	0.009	0.009	0.000	0.000	0.000	0.000
40	A	47	ILE	0	-0.014	-0.002	24.342	0.004	0.004	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.021	-0.008	21.237	0.005	0.005	0.000	0.000	0.000	0.000
42	A	49	THR	0	0.002	0.000	18.725	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.078	-0.028	13.562	0.003	0.003	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.008	-0.006	14.202	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.796	0.892	6.245	0.509	0.509	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.075	0.039	8.387	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.013	-0.003	8.108	0.150	0.150	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.068	0.019	9.090	-0.190	-0.190	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.874	-0.929	11.257	0.480	0.480	0.000	0.000	0.000	0.000
50	A	57	HIS	0	0.013	0.001	12.293	0.002	0.002	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.014	0.011	11.284	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	59	PHE	0	0.049	0.014	14.266	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.903	-0.938	16.755	0.205	0.205	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.033	0.011	17.160	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.010	0.001	18.330	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.953	0.987	20.058	-0.194	-0.194	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.015	0.000	22.247	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	65	ILE	0	-0.008	-0.007	20.469	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.021	-0.036	24.293	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.036	0.009	26.277	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	68	HIS	0	-0.019	-0.014	26.006	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	69	ALA	0	-0.025	-0.011	28.332	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.018	0.010	30.083	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	71	ASN	0	-0.059	-0.033	32.020	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	72	SER	0	-0.076	-0.021	33.798	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.939	-0.988	35.465	0.041	0.041	0.000	0.000	0.000	0.000
67	A	74	GLN	0	-0.030	0.001	35.651	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	75	HIS	0	0.004	0.035	35.494	0.001	0.001	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.025	0.001	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.031	0.022	28.924	0.002	0.002	0.000	0.000	0.000	0.000
71	A	78	MET	0	-0.057	0.002	22.809	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	ASN	0	-0.003	0.002	25.193	0.003	0.003	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.035	0.006	21.085	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.047	-0.016	17.285	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	82	PHE	0	0.007	0.021	15.196	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.036	-0.027	12.625	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	84	ILE	0	0.047	0.019	7.496	0.043	0.043	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.046	0.021	7.878	0.029	0.029	0.000	0.000	0.000	0.000
79	A	86	CYS	0	-0.034	0.001	8.860	0.057	0.057	0.000	0.000	0.000	0.000
80	A	87	PRO	0	0.042	0.008	9.223	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	88	GLY	0	-0.017	-0.009	9.309	0.010	0.010	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.906	-0.938	6.395	-0.963	-0.963	0.000	0.000	0.000	0.000
83	A	90	THR	0	0.013	0.013	6.592	-0.507	-0.507	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.019	-0.020	2.148	-2.757	-3.115	10.186	-5.377	-4.451	-0.036
85	A	92	GLY	0	-0.012	-0.005	4.422	0.415	0.489	-0.001	-0.003	-0.069	0.000
86	A	93	ASP	-1	-0.917	-0.957	7.029	-0.192	-0.192	0.000	0.000	0.000	0.000
87	A	94	THR	0	0.022	-0.012	5.176	0.022	0.022	0.000	0.000	0.000	0.000
88	A	95	TYR	0	-0.013	0.017	8.386	-0.145	-0.145	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.030	-0.025	3.893	0.059	0.346	0.011	-0.110	-0.188	0.001
90	A	97	SER	0	0.007	-0.021	8.501	-0.221	-0.221	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.954	0.976	8.850	-0.591	-0.591	0.000	0.000	0.000	0.000
92	A	99	GLY	0	-0.002	-0.004	10.708	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	100	ASP	-1	-0.824	-0.880	13.930	0.284	0.284	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.929	0.968	15.284	-0.130	-0.130	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.790	0.862	15.456	-0.331	-0.331	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.011	-0.010	18.506	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	104	ASN	0	-0.014	-0.007	20.350	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	105	GLU	-1	-0.943	-0.960	21.907	0.171	0.171	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.911	-0.978	23.837	0.122	0.122	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.054	-0.017	26.467	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.016	-0.003	25.121	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.954	0.999	28.038	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.055	-0.031	28.901	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.044	-0.002	29.508	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.915	0.957	31.260	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	113	ALA	0	-0.001	-0.019	31.061	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	114	GLU	-1	-0.878	-0.921	31.645	0.078	0.078	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.034	-0.023	28.704	0.000	0.000	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.047	0.067	30.069	0.005	0.005	0.000	0.000	0.000	0.000
110	A	117	CYS	0	-0.069	-0.051	25.868	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	GLN	0	-0.013	0.013	28.802	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	119	PHE	0	0.008	-0.019	23.571	0.003	0.003	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.028	0.021	24.139	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.006	0.002	18.400	0.006	0.006	0.000	0.000	0.000	0.000
115	A	122	TYR	0	-0.032	-0.032	19.700	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	123	PRO	0	0.042	0.015	17.708	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	MET	0	-0.019	-0.017	16.362	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	125	ASN	0	-0.092	-0.051	17.249	0.011	0.011	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.761	-0.873	18.474	0.140	0.140	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.051	-0.037	20.336	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	128	ASP	-1	-0.901	-0.961	22.581	0.086	0.086	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.011	0.010	22.282	0.003	0.003	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.037	-0.023	23.211	0.003	0.003	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.044	0.030	25.832	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.024	0.012	18.788	0.002	0.002	0.000	0.000	0.000	0.000
126	A	133	ILE	0	-0.046	-0.014	22.926	0.006	0.006	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.040	-0.017	24.816	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.778	-0.910	22.504	0.139	0.139	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.045	-0.027	22.873	0.004	0.004	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.048	-0.022	24.180	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.903	-0.957	27.358	0.081	0.081	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.027	-0.005	21.509	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.019	-0.002	25.780	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.880	0.952	27.594	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.028	0.002	27.918	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	143	GLN	0	-0.038	-0.026	23.926	0.011	0.011	0.000	0.000	0.000	0.000
137	A	144	GLY	0	-0.051	-0.015	28.828	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.000	-0.014	27.483	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.029	-0.015	30.267	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.006	0.021	31.534	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.066	-0.049	33.417	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.003	0.015	32.718	0.005	0.005	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.017	-0.005	32.874	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	151	HIS	0	-0.005	-0.019	33.234	0.003	0.003	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.058	-0.042	30.068	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.007	0.011	28.658	0.002	0.002	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.009	0.014	27.538	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.900	-0.960	29.060	0.060	0.060	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.045	-0.037	25.703	0.004	0.004	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.859	-0.951	30.423	0.063	0.063	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.065	0.053	31.618	0.005	0.005	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.745	-0.895	30.588	0.096	0.096	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.029	-0.003	27.328	0.007	0.007	0.000	0.000	0.000	0.000
154	A	161	HIS	0	-0.085	-0.039	25.968	0.025	0.025	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.890	-0.942	25.413	0.121	0.121	0.000	0.000	0.000	0.000
156	A	163	VAL	0	0.008	0.017	25.909	0.010	0.010	0.000	0.000	0.000	0.000
157	A	164	PHE	0	-0.020	-0.048	21.308	0.010	0.010	0.000	0.000	0.000	0.000
158	A	165	SER	0	-0.033	0.006	21.209	0.025	0.025	0.000	0.000	0.000	0.000
159	A	166	THR	0	0.035	0.032	21.516	0.009	0.009	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.007	-0.010	20.800	0.008	0.008	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.737	-0.857	15.715	0.370	0.370	0.000	0.000	0.000	0.000
162	A	169	ALA	0	-0.007	0.009	17.038	0.031	0.031	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.000	0.000	18.671	0.007	0.007	0.000	0.000	0.000	0.000
164	A	171	PHE	0	-0.018	-0.026	11.981	0.014	0.014	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.802	0.881	11.469	-0.451	-0.451	0.000	0.000	0.000	0.000
166	A	173	MET	0	-0.038	0.029	14.692	0.014	0.014	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.040	0.000	16.644	0.002	0.002	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.962	-0.990	10.179	0.604	0.604	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.049	-0.018	11.306	0.012	0.012	0.000	0.000	0.000	0.000
170	A	177	GLN	0	-0.036	-0.010	13.394	0.004	0.004	0.000	0.000	0.000	0.000
171	A	178	THR	0	-0.003	-0.006	14.569	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	179	ASN	0	-0.022	-0.019	9.732	0.136	0.136	0.000	0.000	0.000	0.000
173	A	180	HIS	0	-0.008	0.010	10.870	0.013	0.013	0.000	0.000	0.000	0.000
174	A	181	ILE	0	0.037	0.036	12.840	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	182	THR	0	-0.041	-0.028	14.192	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	183	MET	0	0.015	0.006	16.767	0.010	0.010	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.023	0.001	19.338	0.007	0.007	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.025	0.003	21.431	0.007	0.007	0.000	0.000	0.000	0.000
179	A	186	ASN	0	0.002	-0.010	23.875	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.051	0.026	24.616	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.004	-0.005	28.580	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.071	0.033	31.316	0.002	0.002	0.000	0.000	0.000	0.000
183	A	190	ASN	0	-0.033	-0.035	33.223	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	191	SER	0	-0.024	-0.016	36.499	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	192	PRO	0	-0.014	-0.006	37.997	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	SER	0	-0.008	0.000	40.244	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)