FMO DATABASE

FMODB ID: JL679

Calculation Name: 4GIW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GIW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BVN2

Base Structure: X-ray

Registration Date: 2023-06-21

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1888113.488426
FMO2-HF: Nuclear repulsion	1818980.522578
FMO2-HF: Total energy	-69132.965848
FMO2-MP2: Total energy	-69337.552166

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-6.731	-9.219	14.021	-3.914	-7.619	0.005

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	9	LYS	1	0.953	0.968	1.593	-13.377	-15.552	14.012	-4.999	-6.838	0.006
4	A	10	GLY	0	0.017	0.022	2.952	0.172	-0.561	0.011	1.125	-0.403	-0.001
5	A	11	LEU	0	-0.012	-0.010	5.019	0.542	0.768	-0.001	-0.021	-0.204	0.000
6	A	12	LEU	0	0.027	0.012	6.032	0.156	0.156	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.016	0.017	6.488	-0.172	-0.172	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.007	0.011	8.881	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.003	0.004	10.816	0.011	0.011	0.000	0.000	0.000	0.000
10	A	16	SER	0	0.032	0.009	11.566	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	17	VAL	0	0.008	0.010	12.942	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.045	-0.035	14.960	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.011	-0.007	16.349	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.877	-0.924	16.810	0.185	0.185	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.898	0.947	18.312	0.074	0.074	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.007	0.003	20.092	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	23	ILE	0	0.011	0.001	21.656	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.037	-0.022	23.503	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	25	HIS	0	-0.028	-0.005	25.401	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.005	-0.007	26.271	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	27	GLY	0	-0.048	-0.021	28.034	0.000	0.000	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.016	0.022	29.540	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.004	0.015	32.468	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.994	0.988	33.661	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.057	-0.032	36.234	0.008	0.008	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.100	0.024	33.442	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.021	0.023	35.552	0.004	0.004	0.000	0.000	0.000	0.000
28	A	34	GLN	0	0.025	-0.006	36.925	0.000	0.000	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.924	0.960	30.720	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	36	ALA	0	0.001	0.004	32.465	0.005	0.005	0.000	0.000	0.000	0.000
31	A	37	GLN	0	-0.009	-0.006	34.292	0.005	0.005	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.019	-0.001	31.320	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.047	0.019	30.153	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.875	-0.923	31.108	0.117	0.117	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.011	-0.004	31.359	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.826	0.909	33.146	-0.108	-0.108	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.057	-0.008	36.391	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.008	0.005	31.861	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.044	0.016	32.226	0.008	0.008	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.884	-0.943	29.657	0.026	0.026	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.054	-0.010	27.226	0.001	0.001	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.035	0.008	26.656	0.014	0.014	0.000	0.000	0.000	0.000
43	A	49	HIS	0	0.033	0.007	26.161	0.005	0.005	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.022	0.040	22.469	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.024	0.044	22.111	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.008	-0.013	21.159	0.017	0.017	0.000	0.000	0.000	0.000
47	A	53	THR	0	-0.068	-0.043	20.577	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.090	-0.073	17.847	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	55	LEU	0	0.063	0.019	16.356	0.001	0.001	0.000	0.000	0.000	0.000
50	A	56	CYS	0	-0.037	0.002	16.863	0.054	0.054	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.027	-0.016	15.447	0.042	0.042	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.016	0.022	12.577	0.001	0.001	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.023	0.004	12.323	0.104	0.104	0.000	0.000	0.000	0.000
54	A	60	HIS	0	-0.053	-0.021	14.516	0.067	0.067	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.003	-0.013	9.782	0.050	0.050	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.015	-0.001	9.338	0.069	0.069	0.000	0.000	0.000	0.000
57	A	63	VAL	0	0.001	0.010	11.076	0.167	0.167	0.000	0.000	0.000	0.000
58	A	64	ALA	0	0.016	0.007	12.608	0.009	0.009	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.783	-0.848	7.196	2.166	2.166	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.007	-0.019	10.076	0.161	0.161	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.038	-0.003	11.282	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.869	0.943	14.920	-0.524	-0.524	0.000	0.000	0.000	0.000
63	A	69	PRO	0	-0.004	0.006	17.305	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.012	-0.014	18.930	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.959	0.997	22.462	-0.197	-0.197	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.983	0.977	24.845	-0.228	-0.228	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.890	-0.972	28.453	0.144	0.144	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.041	0.018	31.338	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.025	0.022	34.035	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	76	THR	0	0.006	-0.013	31.042	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.010	0.043	32.003	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	GLN	0	-0.054	-0.052	26.877	0.022	0.022	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.963	0.989	26.348	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.925	0.956	18.420	-0.124	-0.124	0.000	0.000	0.000	0.000
75	A	81	SER	0	-0.004	0.013	19.651	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.031	-0.030	18.565	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.096	0.025	16.052	0.011	0.011	0.000	0.000	0.000	0.000
78	A	84	TRP	0	0.017	0.010	18.627	0.021	0.021	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.029	-0.014	21.587	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	86	VAL	0	0.033	0.022	17.797	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	87	VAL	0	-0.016	0.000	21.174	0.010	0.010	0.000	0.000	0.000	0.000
82	A	88	GLU	-1	-0.961	-0.990	23.570	0.224	0.224	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.035	-0.014	23.366	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	90	SER	0	0.010	0.013	22.730	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.047	-0.009	24.880	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.939	0.970	28.112	-0.232	-0.232	0.000	0.000	0.000	0.000
87	A	93	PRO	0	-0.047	-0.016	28.673	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.100	0.057	29.654	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.068	-0.045	29.893	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	SER	0	0.000	-0.001	25.490	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	97	THR	0	0.102	0.058	27.947	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	98	ARG	1	1.029	0.988	30.544	-0.218	-0.218	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.022	0.004	30.632	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.011	0.011	25.518	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.032	0.013	29.506	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.035	-0.016	32.206	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.021	0.046	27.310	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	104	TYR	0	0.044	0.015	28.055	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.069	-0.050	30.327	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.053	-0.040	32.945	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	107	VAL	0	0.019	0.010	27.552	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.010	-0.016	30.986	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.947	0.984	31.987	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.061	-0.004	32.591	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.010	-0.015	30.887	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	PRO	0	-0.024	0.001	32.600	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.049	0.009	32.869	0.001	0.001	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.001	0.016	28.769	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.080	0.034	24.580	0.013	0.013	0.000	0.000	0.000	0.000
110	A	116	SER	0	-0.022	-0.022	23.078	0.005	0.005	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.942	0.981	16.441	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	118	SER	0	0.064	0.035	21.931	0.010	0.010	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.924	0.974	25.010	-0.148	-0.148	0.000	0.000	0.000	0.000
114	A	120	PHE	0	-0.007	-0.009	17.659	0.007	0.007	0.000	0.000	0.000	0.000
115	A	121	HIS	0	0.034	0.009	18.754	0.055	0.055	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.050	0.026	22.822	0.012	0.012	0.000	0.000	0.000	0.000
117	A	123	PHE	0	0.006	-0.010	23.034	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	124	ILE	0	0.015	0.008	19.416	0.023	0.023	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.008	0.008	23.097	0.012	0.012	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.046	0.010	26.108	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.058	-0.028	22.113	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	LEU	0	-0.016	0.000	21.852	0.017	0.017	0.000	0.000	0.000	0.000
123	A	129	ASN	0	-0.024	0.003	25.386	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.061	-0.029	28.399	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.876	0.948	25.651	-0.274	-0.274	0.000	0.000	0.000	0.000
126	A	132	GLN	0	-0.006	-0.029	25.211	0.022	0.022	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.023	0.008	19.067	0.021	0.021	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.870	-0.933	19.058	0.632	0.632	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.009	0.007	20.111	0.044	0.044	0.000	0.000	0.000	0.000
130	A	136	TRP	0	0.000	-0.009	18.719	0.025	0.025	0.000	0.000	0.000	0.000
131	A	137	PHE	0	0.036	-0.010	16.293	0.020	0.020	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.015	0.005	17.749	0.053	0.053	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.001	-0.015	19.630	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.031	-0.006	17.154	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.080	-0.059	14.663	0.092	0.092	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.909	-0.951	17.673	0.710	0.710	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.882	-0.920	20.901	0.406	0.406	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.007	-0.024	20.382	0.034	0.034	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.007	0.003	21.112	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.010	0.018	19.252	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.000	-0.011	15.771	0.010	0.010	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.023	0.007	17.506	0.015	0.015	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.013	-0.012	19.563	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.072	-0.038	18.884	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	151	TYR	0	-0.053	-0.033	13.043	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	152	MET	0	-0.022	-0.011	12.033	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	153	PRO	0	0.033	0.012	12.545	0.158	0.158	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.013	-0.003	7.661	0.109	0.109	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.025	0.010	7.541	0.502	0.502	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.022	0.008	7.031	0.217	0.217	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.053	0.006	8.872	0.205	0.205	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.033	0.007	11.969	-0.176	-0.176	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.004	-0.022	6.334	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.059	-0.016	9.651	0.115	0.115	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.876	0.958	10.556	-1.138	-1.138	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.055	0.021	12.376	-0.171	-0.171	0.000	0.000	0.000	0.000
157	A	163	GLY	0	-0.013	-0.004	10.088	0.427	0.427	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.057	-0.013	11.110	-0.165	-0.165	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.051	0.021	10.407	-0.137	-0.137	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.038	0.020	9.513	0.465	0.465	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.057	0.005	4.167	0.131	0.325	-0.001	-0.019	-0.174	0.000
162	A	168	SER	0	-0.004	0.021	8.165	-0.435	-0.435	0.000	0.000	0.000	0.000
163	A	169	THR	0	0.036	0.014	11.851	-0.293	-0.293	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.865	-0.937	7.243	4.834	4.834	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.024	-0.009	10.845	-0.293	-0.293	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.011	-0.016	12.219	-0.257	-0.257	0.000	0.000	0.000	0.000
167	A	173	LEU	0	0.000	-0.001	13.777	-0.155	-0.155	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.025	-0.017	10.382	-0.137	-0.137	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.006	-0.008	14.836	-0.150	-0.150	0.000	0.000	0.000	0.000
170	A	176	GLN	0	0.045	0.039	17.575	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	177	PRO	0	0.014	0.021	18.787	-0.066	-0.066	0.000	0.000	0.000	0.000
172	A	178	LEU	0	0.031	0.002	19.606	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	179	SER	0	-0.040	-0.015	22.795	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	180	VAL	0	-0.015	-0.005	24.891	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.070	-0.012	24.294	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.043	-0.036	28.120	0.021	0.021	0.000	0.000	0.000	0.000
177	A	183	PHE	0	0.032	0.006	24.259	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	184	HIS	0	-0.019	-0.018	29.742	0.012	0.012	0.000	0.000	0.000	0.000
179	A	185	LEU	0	0.017	0.006	26.758	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	186	ASP	-1	-0.797	-0.893	31.101	0.115	0.115	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.037	-0.040	29.401	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.025	-0.034	29.762	0.002	0.002	0.000	0.000	0.000	0.000
183	A	189	PHE	0	-0.039	0.010	28.751	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.905	-0.954	24.846	0.068	0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)