FMO DATABASE

FMODB ID: LZM99

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	OptAll
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	-1896705.789552
FMO2-HF: Nuclear repulsion	1827572.03606
FMO2-HF: Total energy	-69133.753492
FMO2-MP2: Total energy	-69338.330698

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.
-17.958	-12.327	4.396	-3.765	-6.261	0.034

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 : 0.086 / q_NPA : 0.041

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	0.862	0.899	2.229	-19.198	-14.392	4.387	-3.532	-5.661	0.033
4	A	10	GLY	0	0.021	0.019	3.249	-2.156	-1.634	0.011	-0.217	-0.316	0.001
5	A	11	LEU	0	-0.017	-0.008	5.183	0.015	0.192	-0.001	-0.012	-0.164	0.000
6	A	12	LEU	0	0.034	0.016	6.822	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.016	0.017	5.989	-0.317	-0.317	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.004	0.006	9.027	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.006	0.009	11.068	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	16	SER	0	-0.001	0.001	11.894	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	17	VAL	0	0.008	0.002	12.853	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.057	-0.046	15.012	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	19	VAL	0	0.002	-0.003	16.619	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.841	-0.918	15.919	0.172	0.172	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.894	0.956	17.907	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.008	0.005	20.526	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	23	ILE	0	0.001	-0.006	21.544	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.005	-0.007	23.380	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	25	HIS	0	-0.071	-0.025	25.290	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.029	0.000	26.576	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	27	GLY	0	-0.012	-0.002	27.970	0.000	0.000	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.001	0.007	29.396	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.012	0.023	32.574	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.990	0.994	33.804	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.021	-0.019	36.387	0.003	0.003	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.106	0.033	34.048	0.000	0.000	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.028	0.030	35.490	0.005	0.005	0.000	0.000	0.000	0.000
28	A	34	GLN	0	0.012	-0.010	36.823	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.858	0.915	30.654	-0.105	-0.105	0.000	0.000	0.000	0.000
30	A	36	ALA	0	0.013	0.014	32.453	0.006	0.006	0.000	0.000	0.000	0.000
31	A	37	GLN	0	-0.010	-0.014	34.272	0.006	0.006	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.020	-0.005	31.249	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.062	0.022	30.248	0.003	0.003	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.856	-0.914	31.198	0.098	0.098	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.011	-0.009	31.888	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.791	0.858	33.404	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.048	-0.020	36.878	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.008	0.013	31.868	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.037	0.024	32.075	0.007	0.007	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.878	-0.951	29.784	0.040	0.040	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.042	-0.004	27.210	0.003	0.003	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.034	0.010	26.586	0.016	0.016	0.000	0.000	0.000	0.000
43	A	49	HIS	0	0.016	0.007	26.425	0.010	0.010	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.017	0.038	21.954	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.008	0.011	22.391	0.009	0.009	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.008	-0.001	21.740	0.022	0.022	0.000	0.000	0.000	0.000
47	A	53	THR	0	-0.069	-0.052	21.141	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.085	-0.052	17.956	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	55	LEU	0	0.063	0.030	16.835	0.016	0.016	0.000	0.000	0.000	0.000
50	A	56	CYS	0	-0.035	-0.005	17.545	0.058	0.058	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.020	-0.021	16.442	0.033	0.033	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.025	0.027	13.165	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.022	0.003	12.894	0.110	0.110	0.000	0.000	0.000	0.000
54	A	60	HIS	0	-0.026	-0.004	14.849	0.034	0.034	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.004	-0.012	10.400	0.019	0.019	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.017	-0.009	9.422	0.015	0.015	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.010	0.008	11.223	0.160	0.160	0.000	0.000	0.000	0.000
58	A	64	ALA	0	0.018	0.012	12.235	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.810	-0.879	6.370	1.249	1.249	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.035	0.007	9.445	0.208	0.208	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.035	0.000	10.547	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.858	0.924	14.207	-0.468	-0.468	0.000	0.000	0.000	0.000
63	A	69	PRO	0	0.015	0.004	16.302	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	70	PHE	0	-0.006	-0.015	17.990	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.899	0.953	21.546	-0.174	-0.174	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.938	0.949	23.920	-0.170	-0.170	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.817	-0.901	27.546	0.131	0.131	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.022	0.007	30.472	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.015	0.012	33.570	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	76	THR	0	0.013	-0.005	30.402	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.019	0.034	31.269	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	78	GLN	0	-0.043	-0.043	25.890	0.021	0.021	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.900	0.953	25.661	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.887	0.932	17.754	-0.113	-0.113	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.018	0.022	18.798	0.001	0.001	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.013	-0.023	18.466	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.069	0.022	15.793	0.011	0.011	0.000	0.000	0.000	0.000
78	A	84	TRP	0	0.030	0.013	18.376	0.020	0.020	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.057	-0.041	21.499	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	86	VAL	0	0.024	0.026	17.353	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	87	VAL	0	-0.016	0.022	20.820	0.012	0.012	0.000	0.000	0.000	0.000
82	A	88	GLU	-1	-0.819	-0.897	23.682	0.192	0.192	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.045	-0.011	23.257	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	90	SER	0	0.016	-0.012	22.758	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.096	-0.042	24.909	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.966	0.982	28.045	-0.191	-0.191	0.000	0.000	0.000	0.000
87	A	93	PRO	0	-0.054	-0.011	28.819	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.094	0.056	29.844	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.052	-0.047	29.835	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.003	-0.003	25.193	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	97	THR	0	0.097	0.048	28.142	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	98	ARG	1	1.016	0.999	30.522	-0.167	-0.167	0.000	0.000	0.000	0.000
93	A	99	SER	0	0.007	0.016	30.762	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.029	0.023	25.551	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.038	0.012	29.275	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.063	-0.035	31.974	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.032	0.050	27.436	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	104	TYR	0	0.035	0.012	27.670	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.046	-0.037	30.390	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.033	-0.024	33.008	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	107	VAL	0	0.021	0.003	27.436	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.011	-0.009	30.917	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.881	0.942	31.988	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.052	-0.008	32.729	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.000	-0.010	30.632	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	PRO	0	-0.013	-0.003	32.651	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.039	0.017	32.782	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.029	0.032	29.410	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.060	0.033	24.385	0.014	0.014	0.000	0.000	0.000	0.000
110	A	116	SER	0	0.020	-0.010	22.969	0.006	0.006	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.878	0.948	16.851	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	118	SER	0	0.051	-0.009	22.193	0.017	0.017	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.860	0.939	25.430	-0.135	-0.135	0.000	0.000	0.000	0.000
114	A	120	PHE	0	-0.019	-0.007	17.601	0.005	0.005	0.000	0.000	0.000	0.000
115	A	121	HIS	0	0.046	0.008	18.946	0.047	0.047	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.055	0.030	23.145	0.010	0.010	0.000	0.000	0.000	0.000
117	A	123	PHE	0	0.002	-0.009	23.310	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	124	ILE	0	0.010	0.001	19.691	0.017	0.017	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.015	0.009	23.453	0.006	0.006	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.046	0.012	26.673	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.058	-0.015	22.113	0.001	0.001	0.000	0.000	0.000	0.000
122	A	128	LEU	0	-0.017	0.003	22.396	0.015	0.015	0.000	0.000	0.000	0.000
123	A	129	ASN	0	-0.022	-0.010	25.679	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.068	-0.044	28.314	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.836	0.926	25.525	-0.219	-0.219	0.000	0.000	0.000	0.000
126	A	132	GLN	0	0.004	-0.020	24.792	0.012	0.012	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.014	0.014	19.542	0.022	0.022	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.840	-0.928	18.873	0.524	0.524	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.006	0.011	19.860	0.039	0.039	0.000	0.000	0.000	0.000
130	A	136	TRP	0	-0.002	-0.003	18.928	0.021	0.021	0.000	0.000	0.000	0.000
131	A	137	PHE	0	0.035	-0.013	16.001	0.027	0.027	0.000	0.000	0.000	0.000
132	A	138	SER	0	0.018	0.012	17.462	0.061	0.061	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.044	-0.034	19.272	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.041	-0.015	16.864	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.052	0.001	14.425	0.161	0.161	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.875	-0.947	17.611	0.597	0.597	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.839	-0.897	21.084	0.338	0.338	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.009	-0.027	19.997	0.034	0.034	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.002	0.009	21.077	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.007	-0.008	19.655	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.005	-0.008	15.756	0.008	0.008	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.024	0.001	18.110	0.010	0.010	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.035	-0.017	20.276	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.048	-0.028	18.640	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	151	TYR	0	-0.032	-0.023	12.737	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	152	MET	0	-0.002	0.011	12.106	-0.074	-0.074	0.000	0.000	0.000	0.000
147	A	153	PRO	0	0.035	0.016	13.049	0.125	0.125	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.021	0.010	8.343	0.101	0.101	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.029	0.013	8.093	0.309	0.309	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.017	0.008	6.992	0.193	0.193	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.053	0.006	9.416	0.171	0.171	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.052	-0.016	12.342	-0.190	-0.190	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.001	-0.010	6.492	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.039	-0.014	9.901	0.049	0.049	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.871	0.940	10.719	-0.993	-0.993	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.046	0.026	11.778	-0.224	-0.224	0.000	0.000	0.000	0.000
157	A	163	GLY	0	-0.012	-0.007	10.321	0.374	0.374	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.020	-0.006	11.191	-0.093	-0.093	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.044	0.022	10.808	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.013	0.034	10.414	0.219	0.219	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.036	0.000	4.543	0.125	0.251	-0.001	-0.004	-0.120	0.000
162	A	168	SER	0	-0.024	-0.014	8.549	-0.218	-0.218	0.000	0.000	0.000	0.000
163	A	169	THR	0	0.013	-0.009	12.180	-0.223	-0.223	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.811	-0.888	7.247	3.625	3.625	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.010	-0.001	11.036	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.002	-0.006	12.241	-0.221	-0.221	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.003	-0.003	14.157	-0.125	-0.125	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.025	-0.017	10.582	-0.097	-0.097	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.020	-0.006	14.931	-0.113	-0.113	0.000	0.000	0.000	0.000
170	A	176	GLN	0	0.055	0.037	17.640	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	177	PRO	0	-0.005	0.010	18.869	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	178	LEU	0	0.029	0.001	19.644	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	179	SER	0	-0.047	-0.026	22.987	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	180	VAL	0	-0.002	-0.001	25.023	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.059	0.004	24.573	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.031	-0.032	28.156	0.014	0.014	0.000	0.000	0.000	0.000
177	A	183	PHE	0	0.029	0.005	24.672	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	184	HIS	0	-0.033	-0.017	30.270	0.011	0.011	0.000	0.000	0.000	0.000
179	A	185	LEU	0	0.030	0.016	27.010	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	186	ASP	-1	-0.759	-0.854	31.343	0.104	0.104	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.026	-0.024	29.747	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.007	-0.004	30.082	0.004	0.004	0.000	0.000	0.000	0.000
183	A	189	PHE	0	-0.037	-0.004	29.233	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.890	-0.917	25.090	0.084	0.084	0.000	0.000	0.000	0.000

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