FMO DATABASE

FMODB ID: 72MVK

Calculation Name: 4GM2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GM2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IL98

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2007530.908321
FMO2-HF: Nuclear repulsion	1935150.419402
FMO2-HF: Total energy	-72380.488919
FMO2-MP2: Total energy	-72594.065241

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:61:PRO)

Summations of interaction energy for fragment #1(A:61:PRO)

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.
-5.395	1.368	5.139	-4.391	-7.51	0.009

Interaction energy analysis for fragmet #1(A:61:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.035

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	63	LEU	0	-0.006	-0.003	2.129	-4.877	-0.169	1.687	-2.686	-3.708	0.008
4	A	64	LEU	0	0.036	0.018	2.028	-2.034	-0.550	3.447	-1.563	-3.368	0.001
5	A	65	LEU	0	0.077	0.048	3.819	0.368	0.939	0.005	-0.142	-0.434	0.000
6	A	66	SER	0	-0.089	-0.041	5.788	0.589	0.589	0.000	0.000	0.000	0.000
7	A	67	LYS	1	0.905	0.951	7.256	0.565	0.565	0.000	0.000	0.000	0.000
8	A	68	ARG	1	0.801	0.887	8.794	0.449	0.449	0.000	0.000	0.000	0.000
9	A	69	ILE	0	-0.040	-0.013	6.043	0.186	0.186	0.000	0.000	0.000	0.000
10	A	70	ILE	0	0.010	0.018	5.631	-0.554	-0.554	0.000	0.000	0.000	0.000
11	A	71	PHE	0	-0.031	-0.027	5.316	0.154	0.154	0.000	0.000	0.000	0.000
12	A	72	LEU	0	0.007	0.023	6.965	0.323	0.323	0.000	0.000	0.000	0.000
13	A	73	SER	0	-0.008	-0.012	8.788	0.017	0.017	0.000	0.000	0.000	0.000
14	A	74	SER	0	0.007	-0.002	10.508	0.051	0.051	0.000	0.000	0.000	0.000
15	A	75	PRO	0	-0.002	0.029	12.973	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	76	ILE	0	0.005	-0.003	14.111	0.040	0.040	0.000	0.000	0.000	0.000
17	A	77	TYR	0	0.003	-0.009	13.211	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	78	PRO	0	0.042	0.016	14.819	0.001	0.001	0.000	0.000	0.000	0.000
19	A	79	HIS	0	0.073	0.036	10.438	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	80	ILE	0	-0.043	-0.010	9.518	0.005	0.005	0.000	0.000	0.000	0.000
21	A	81	SER	0	-0.010	-0.039	11.051	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	82	GLU	-1	-0.912	-0.945	12.702	0.033	0.033	0.000	0.000	0.000	0.000
23	A	83	GLN	0	0.016	0.010	7.368	0.068	0.068	0.000	0.000	0.000	0.000
24	A	84	ILE	0	-0.012	0.002	9.081	-0.137	-0.137	0.000	0.000	0.000	0.000
25	A	85	ILE	0	0.054	0.026	10.661	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	86	SER	0	-0.027	-0.018	10.103	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	87	GLN	0	-0.042	-0.034	5.790	-0.437	-0.437	0.000	0.000	0.000	0.000
28	A	88	LEU	0	0.001	-0.001	9.510	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	89	LEU	0	0.004	0.002	12.850	0.002	0.002	0.000	0.000	0.000	0.000
30	A	90	TYR	0	-0.015	-0.008	9.842	0.021	0.021	0.000	0.000	0.000	0.000
31	A	91	LEU	0	0.020	0.006	9.021	0.010	0.010	0.000	0.000	0.000	0.000
32	A	92	GLU	-1	-0.719	-0.807	12.906	-0.134	-0.134	0.000	0.000	0.000	0.000
33	A	93	TYR	0	-0.053	-0.036	16.009	0.035	0.035	0.000	0.000	0.000	0.000
34	A	94	GLU	-1	-0.840	-0.875	13.479	-0.316	-0.316	0.000	0.000	0.000	0.000
35	A	95	SER	0	-0.051	-0.069	16.039	0.034	0.034	0.000	0.000	0.000	0.000
36	A	96	LYS	1	0.787	0.898	17.529	0.149	0.149	0.000	0.000	0.000	0.000
37	A	97	ARG	1	1.005	1.001	19.917	0.108	0.108	0.000	0.000	0.000	0.000
38	A	98	LYS	1	0.847	0.933	15.075	0.296	0.296	0.000	0.000	0.000	0.000
39	A	99	PRO	0	0.027	0.014	16.364	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	100	ILE	0	-0.020	-0.001	11.017	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	101	HIS	0	0.015	0.027	10.721	0.089	0.089	0.000	0.000	0.000	0.000
42	A	102	LEU	0	0.046	0.018	9.908	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	103	TYR	0	-0.008	-0.011	9.207	0.076	0.076	0.000	0.000	0.000	0.000
44	A	104	ILE	0	0.000	-0.009	10.513	0.048	0.048	0.000	0.000	0.000	0.000
45	A	105	ASN	0	-0.031	-0.018	12.531	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	106	SER	0	-0.003	-0.023	13.711	0.036	0.036	0.000	0.000	0.000	0.000
47	A	107	THR	0	-0.025	-0.035	15.721	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	108	GLY	0	0.028	0.018	17.811	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	109	ASP	-1	-0.796	-0.875	18.272	0.084	0.084	0.000	0.000	0.000	0.000
50	A	110	ILE	0	-0.008	0.002	20.592	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	111	ASP	-1	-0.801	-0.918	19.039	0.182	0.182	0.000	0.000	0.000	0.000
52	A	112	ASN	0	-0.024	-0.016	21.669	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	113	ASN	0	-0.029	-0.022	24.781	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	114	LYS	1	0.931	0.982	24.471	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	115	ILE	0	0.033	0.015	23.763	0.008	0.008	0.000	0.000	0.000	0.000
56	A	116	ILE	0	-0.053	-0.016	17.908	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	117	ASN	0	-0.013	-0.036	17.921	0.000	0.000	0.000	0.000	0.000	0.000
58	A	118	LEU	0	-0.008	-0.004	21.025	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	119	ASN	0	0.014	0.012	21.875	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	120	GLY	0	0.070	0.039	20.301	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	121	ILE	0	0.011	-0.005	21.013	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	122	THR	0	0.051	0.017	23.085	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	123	ASP	-1	-0.808	-0.856	18.055	0.041	0.041	0.000	0.000	0.000	0.000
64	A	124	VAL	0	-0.028	-0.020	18.720	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	125	ILE	0	-0.036	-0.020	19.813	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	126	SER	0	-0.009	-0.017	19.736	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	127	ILE	0	-0.036	-0.011	15.057	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	128	VAL	0	-0.007	-0.011	18.078	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	129	ASP	-1	-0.841	-0.898	20.512	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	130	VAL	0	-0.031	-0.016	16.549	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	131	ILE	0	-0.055	-0.034	16.009	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	132	ASN	0	-0.048	-0.021	19.058	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	133	TYR	0	-0.121	-0.065	21.941	0.002	0.002	0.000	0.000	0.000	0.000
74	A	134	ILE	0	-0.070	-0.023	16.637	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	135	SER	0	-0.054	-0.046	20.781	0.008	0.008	0.000	0.000	0.000	0.000
76	A	136	SER	0	-0.045	-0.035	16.825	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	137	ASP	-1	-0.783	-0.859	18.647	-0.108	-0.108	0.000	0.000	0.000	0.000
78	A	138	VAL	0	0.018	-0.003	14.768	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	139	TYR	0	-0.025	-0.009	15.577	0.027	0.027	0.000	0.000	0.000	0.000
80	A	140	THR	0	0.000	-0.012	14.643	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	141	TYR	0	-0.015	-0.015	13.357	0.017	0.017	0.000	0.000	0.000	0.000
82	A	142	CYS	0	-0.031	0.008	14.351	0.020	0.020	0.000	0.000	0.000	0.000
83	A	143	LEU	0	-0.003	-0.035	11.555	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	144	GLY	0	0.005	0.005	15.491	0.014	0.014	0.000	0.000	0.000	0.000
85	A	145	LYS	1	0.931	0.995	17.165	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	146	ALA	0	0.067	0.030	17.162	0.012	0.012	0.000	0.000	0.000	0.000
87	A	147	TYR	0	0.000	-0.005	19.142	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	148	GLY	0	0.088	0.044	20.877	0.007	0.007	0.000	0.000	0.000	0.000
89	A	149	ILE	0	0.001	0.000	19.070	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	150	ALA	0	0.021	0.004	17.071	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	151	CYS	0	-0.023	0.011	18.514	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	152	ILE	0	0.011	0.008	21.257	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	153	LEU	0	-0.001	0.020	14.269	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	154	ALA	0	0.039	0.012	17.734	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	155	SER	0	-0.029	0.007	18.666	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	156	SER	0	-0.009	-0.038	19.822	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	157	GLY	0	-0.019	0.013	19.036	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	158	LYS	1	0.814	0.888	19.690	0.105	0.105	0.000	0.000	0.000	0.000
99	A	159	LYS	1	0.843	0.913	22.001	0.038	0.038	0.000	0.000	0.000	0.000
100	A	160	GLY	0	-0.018	-0.005	24.923	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	161	TYR	0	-0.076	-0.055	19.890	0.000	0.000	0.000	0.000	0.000	0.000
102	A	162	ARG	1	0.764	0.890	19.349	0.027	0.027	0.000	0.000	0.000	0.000
103	A	163	PHE	0	0.027	0.008	18.038	0.009	0.009	0.000	0.000	0.000	0.000
104	A	164	SER	0	0.036	0.007	18.933	0.008	0.008	0.000	0.000	0.000	0.000
105	A	165	LEU	0	-0.016	0.012	16.353	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	166	LYS	1	1.008	0.991	20.304	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	167	ASN	0	-0.028	-0.021	22.498	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	168	SER	0	-0.035	-0.009	19.090	0.010	0.010	0.000	0.000	0.000	0.000
109	A	169	SER	0	-0.050	-0.018	21.440	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	170	PHE	0	0.015	-0.015	20.157	0.006	0.006	0.000	0.000	0.000	0.000
111	A	171	CYS	0	-0.026	-0.005	23.672	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	172	LEU	0	0.002	0.010	24.732	0.001	0.001	0.000	0.000	0.000	0.000
113	A	173	ASN	0	0.035	0.004	25.083	0.000	0.000	0.000	0.000	0.000	0.000
114	A	174	GLN	0	0.008	0.016	28.745	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	175	SER	0	-0.029	-0.030	31.269	0.002	0.002	0.000	0.000	0.000	0.000
116	A	176	TYR	0	-0.096	-0.073	24.613	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	177	SER	0	-0.017	-0.021	30.285	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	178	ILE	0	0.021	0.017	26.644	0.001	0.001	0.000	0.000	0.000	0.000
119	A	179	ILE	0	0.001	0.007	30.154	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	180	PRO	0	-0.011	-0.009	28.465	0.003	0.003	0.000	0.000	0.000	0.000
121	A	181	PHE	0	-0.006	-0.001	30.700	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	182	ASN	0	-0.021	-0.012	30.462	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	183	GLN	0	0.049	0.024	33.839	0.000	0.000	0.000	0.000	0.000	0.000
124	A	184	ALA	0	0.018	0.022	34.707	0.000	0.000	0.000	0.000	0.000	0.000
125	A	185	THR	0	0.003	-0.010	36.054	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	186	ASN	0	0.007	0.007	37.776	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	187	ILE	0	0.101	0.047	37.968	0.000	0.000	0.000	0.000	0.000	0.000
128	A	188	GLU	-1	-0.847	-0.904	39.273	0.004	0.004	0.000	0.000	0.000	0.000
129	A	189	ILE	0	-0.022	-0.029	35.384	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	190	GLN	0	0.075	0.040	33.637	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	191	ASN	0	-0.043	-0.045	35.237	0.001	0.001	0.000	0.000	0.000	0.000
132	A	192	LYS	1	0.895	0.943	37.433	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	193	GLU	-1	-0.912	-0.939	29.984	0.009	0.009	0.000	0.000	0.000	0.000
134	A	194	ILE	0	-0.007	-0.002	32.457	0.000	0.000	0.000	0.000	0.000	0.000
135	A	195	MET	0	-0.012	-0.006	33.450	0.000	0.000	0.000	0.000	0.000	0.000
136	A	196	ASN	0	-0.045	-0.033	32.867	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	197	THR	0	-0.018	-0.008	27.885	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	198	LYS	1	0.912	0.945	30.074	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	199	LYS	1	0.849	0.911	32.408	0.009	0.009	0.000	0.000	0.000	0.000
140	A	200	LYS	1	0.984	0.984	28.390	0.008	0.008	0.000	0.000	0.000	0.000
141	A	201	VAL	0	0.013	0.012	26.479	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	202	ILE	0	0.036	0.022	28.624	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	203	GLU	-1	-0.822	-0.871	30.821	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	204	ILE	0	-0.007	-0.004	24.502	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	205	ILE	0	0.020	0.013	26.622	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	206	SER	0	0.003	-0.014	28.307	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	207	LYS	1	0.937	0.991	25.496	0.041	0.041	0.000	0.000	0.000	0.000
148	A	208	ASN	0	-0.058	-0.050	23.905	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	209	THR	0	-0.018	-0.017	27.445	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	210	GLU	-1	-0.859	-0.895	29.817	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	211	LYS	1	0.827	0.923	32.140	0.011	0.011	0.000	0.000	0.000	0.000
152	A	212	ASP	-1	-0.846	-0.918	34.910	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	213	THR	0	0.013	-0.016	34.903	0.001	0.001	0.000	0.000	0.000	0.000
154	A	214	ASN	0	-0.016	-0.005	36.680	0.001	0.001	0.000	0.000	0.000	0.000
155	A	215	VAL	0	0.052	0.023	36.217	0.002	0.002	0.000	0.000	0.000	0.000
156	A	216	ILE	0	-0.004	0.001	31.767	0.002	0.002	0.000	0.000	0.000	0.000
157	A	217	SER	0	0.004	-0.014	34.311	0.002	0.002	0.000	0.000	0.000	0.000
158	A	218	ASN	0	-0.092	-0.035	36.353	0.001	0.001	0.000	0.000	0.000	0.000
159	A	219	VAL	0	-0.026	-0.004	32.695	0.002	0.002	0.000	0.000	0.000	0.000
160	A	220	LEU	0	-0.020	0.006	29.846	0.002	0.002	0.000	0.000	0.000	0.000
161	A	221	GLU	-1	-0.875	-0.929	33.755	0.012	0.012	0.000	0.000	0.000	0.000
162	A	222	ARG	1	0.855	0.910	35.187	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	223	ASP	-1	-0.814	-0.888	31.040	0.034	0.034	0.000	0.000	0.000	0.000
164	A	224	LYS	1	0.821	0.912	30.580	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	225	TYR	0	-0.014	-0.022	27.013	0.004	0.004	0.000	0.000	0.000	0.000
166	A	226	PHE	0	-0.001	-0.001	26.668	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	227	ASN	0	0.055	0.035	26.323	0.003	0.003	0.000	0.000	0.000	0.000
168	A	228	ALA	0	0.063	0.007	24.224	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	229	ASP	-1	-0.867	-0.938	25.719	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	230	GLU	-1	-0.838	-0.920	29.253	0.011	0.011	0.000	0.000	0.000	0.000
171	A	231	ALA	0	-0.050	-0.026	25.235	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	232	VAL	0	-0.009	-0.006	26.255	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	233	ASP	-1	-0.944	-0.954	28.198	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	234	PHE	0	-0.002	-0.013	29.624	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	235	LYS	1	0.866	0.922	28.659	0.019	0.019	0.000	0.000	0.000	0.000
176	A	236	LEU	0	-0.023	-0.013	24.612	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	237	ILE	0	-0.044	-0.029	20.953	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	238	ASP	-1	-0.794	-0.864	23.628	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	239	HIS	0	-0.007	-0.002	23.481	0.006	0.006	0.000	0.000	0.000	0.000
180	A	240	ILE	0	0.007	-0.002	22.960	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	241	LEU	0	-0.059	-0.024	17.769	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	242	GLU	-1	-0.928	-0.966	22.074	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	243	LYS	1	0.939	0.974	21.085	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:61:PRO)