FMO DATABASE

FMODB ID: N1K6Q

Calculation Name: 3GR0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GR0

Chain ID: A

ChEMBL ID:

UniProt ID: P41783

Base Structure: X-ray

Registration Date: 2023-06-19

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	-2026470.256462
FMO2-HF: Nuclear repulsion	1950743.790601
FMO2-HF: Total energy	-75726.465861
FMO2-MP2: Total energy	-75950.186402

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:177:LEU)

Summations of interaction energy for fragment #1(A:177:LEU)

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.
-12.531	-4.817	8.36	-3.892	-12.182	-0.016

Interaction energy analysis for fragmet #1(A:177:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.006

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	179	GLN	0	-0.005	-0.005	3.823	-0.312	1.169	-0.013	-0.600	-0.869	0.002
4	A	180	GLU	-1	-0.844	-0.933	2.442	-3.269	-2.033	0.642	-0.485	-1.392	-0.002
5	A	181	LYS	1	0.874	0.925	2.289	-8.779	-5.770	4.320	-2.738	-4.591	-0.003
6	A	182	GLU	-1	-0.889	-0.942	3.217	1.821	0.488	0.119	1.693	-0.479	-0.001
7	A	183	ARG	1	0.824	0.926	4.881	1.127	1.127	0.000	0.000	0.000	0.000
8	A	184	PHE	0	-0.031	-0.017	2.426	-0.536	0.460	0.823	-0.373	-1.445	-0.001
9	A	185	GLN	0	0.002	0.000	2.810	-1.232	0.339	0.736	-0.962	-1.345	-0.010
10	A	186	VAL	0	0.006	0.011	2.147	-1.318	-0.819	1.733	-0.390	-1.842	-0.001
11	A	187	LEU	0	-0.053	-0.029	4.384	0.334	0.409	-0.001	-0.014	-0.061	0.000
12	A	188	PRO	0	0.011	0.009	8.060	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	189	GLY	0	0.056	0.028	11.152	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	190	ARG	1	0.785	0.855	14.177	0.001	0.001	0.000	0.000	0.000	0.000
15	A	191	ASP	-1	-0.776	-0.853	16.070	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	192	LYS	1	0.893	0.939	16.202	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	193	MET	0	-0.020	0.025	13.471	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	194	LEU	0	-0.018	-0.008	8.265	0.052	0.052	0.000	0.000	0.000	0.000
19	A	195	TYR	0	-0.050	-0.073	9.090	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	196	VAL	0	0.005	0.004	4.006	-0.141	0.039	0.001	-0.023	-0.158	0.000
21	A	197	ALA	0	-0.014	-0.011	6.048	0.069	0.069	0.000	0.000	0.000	0.000
22	A	198	ALA	0	0.041	0.017	6.531	-0.264	-0.264	0.000	0.000	0.000	0.000
23	A	199	GLN	0	0.067	0.029	8.698	0.126	0.126	0.000	0.000	0.000	0.000
24	A	200	ASN	0	-0.011	-0.002	11.077	0.067	0.067	0.000	0.000	0.000	0.000
25	A	201	GLU	-1	-0.805	-0.893	12.484	-0.425	-0.425	0.000	0.000	0.000	0.000
26	A	202	ARG	1	0.967	0.977	13.169	0.499	0.499	0.000	0.000	0.000	0.000
27	A	203	ASP	-1	-0.859	-0.935	8.462	-1.094	-1.094	0.000	0.000	0.000	0.000
28	A	204	THR	0	-0.009	-0.016	9.187	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	205	LEU	0	-0.016	-0.014	11.089	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	206	TRP	0	0.003	0.013	5.468	0.076	0.076	0.000	0.000	0.000	0.000
31	A	207	ALA	0	0.019	0.004	6.984	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	208	ARG	1	0.775	0.830	8.447	0.486	0.486	0.000	0.000	0.000	0.000
33	A	209	GLN	0	-0.011	0.004	11.426	0.086	0.086	0.000	0.000	0.000	0.000
34	A	210	VAL	0	-0.030	-0.008	6.964	0.068	0.068	0.000	0.000	0.000	0.000
35	A	211	LEU	0	-0.029	-0.023	7.181	0.041	0.041	0.000	0.000	0.000	0.000
36	A	212	ALA	0	0.018	0.012	10.676	0.058	0.058	0.000	0.000	0.000	0.000
37	A	213	ARG	1	0.869	0.947	12.721	0.646	0.646	0.000	0.000	0.000	0.000
38	A	214	GLY	0	-0.004	0.002	12.083	0.039	0.039	0.000	0.000	0.000	0.000
39	A	215	ASP	-1	-0.877	-0.927	13.079	-0.243	-0.243	0.000	0.000	0.000	0.000
40	A	216	TYR	0	-0.005	-0.014	9.380	0.001	0.001	0.000	0.000	0.000	0.000
41	A	217	ASP	-1	-0.871	-0.936	12.686	-0.368	-0.368	0.000	0.000	0.000	0.000
42	A	218	LYS	1	0.860	0.928	14.423	0.283	0.283	0.000	0.000	0.000	0.000
43	A	219	ASN	0	-0.053	-0.033	13.428	0.021	0.021	0.000	0.000	0.000	0.000
44	A	220	ALA	0	-0.002	0.004	8.844	0.030	0.030	0.000	0.000	0.000	0.000
45	A	221	ARG	1	0.940	0.972	10.403	0.185	0.185	0.000	0.000	0.000	0.000
46	A	222	VAL	0	-0.004	0.015	8.033	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	223	ILE	0	-0.016	0.006	9.712	0.087	0.087	0.000	0.000	0.000	0.000
48	A	224	ASN	0	0.039	-0.001	10.753	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	225	GLU	-1	-0.809	-0.917	13.307	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	226	ASN	0	0.002	-0.014	15.951	0.054	0.054	0.000	0.000	0.000	0.000
51	A	227	GLU	-1	-0.806	-0.872	16.057	-0.325	-0.325	0.000	0.000	0.000	0.000
52	A	228	GLU	-1	-0.734	-0.813	15.174	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	229	ASN	0	-0.035	-0.033	18.208	0.044	0.044	0.000	0.000	0.000	0.000
54	A	230	LYS	1	0.928	0.965	21.133	0.220	0.220	0.000	0.000	0.000	0.000
55	A	231	ARG	1	0.789	0.871	17.758	0.163	0.163	0.000	0.000	0.000	0.000
56	A	232	ILE	0	0.009	-0.005	19.669	0.014	0.014	0.000	0.000	0.000	0.000
57	A	233	SER	0	-0.002	0.009	23.599	0.016	0.016	0.000	0.000	0.000	0.000
58	A	234	ILE	0	0.031	0.043	25.818	0.007	0.007	0.000	0.000	0.000	0.000
59	A	235	TRP	0	0.015	0.004	26.064	0.010	0.010	0.000	0.000	0.000	0.000
60	A	236	LEU	0	-0.037	-0.035	26.582	0.010	0.010	0.000	0.000	0.000	0.000
61	A	237	ASP	-1	-0.891	-0.935	29.599	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	238	THR	0	-0.072	-0.030	31.449	0.005	0.005	0.000	0.000	0.000	0.000
63	A	239	TYR	0	-0.046	-0.026	30.295	0.007	0.007	0.000	0.000	0.000	0.000
64	A	240	TYR	0	-0.073	-0.050	30.933	0.007	0.007	0.000	0.000	0.000	0.000
65	A	241	PRO	0	0.073	0.044	33.377	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	242	GLN	0	-0.018	-0.011	35.361	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	243	LEU	0	-0.047	-0.001	29.846	0.003	0.003	0.000	0.000	0.000	0.000
68	A	244	ALA	0	0.003	0.003	33.523	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	245	TYR	0	-0.027	-0.059	26.648	0.007	0.007	0.000	0.000	0.000	0.000
70	A	246	TYR	0	-0.061	-0.049	27.624	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	247	ARG	1	0.900	0.953	20.580	0.130	0.130	0.000	0.000	0.000	0.000
72	A	248	ILE	0	0.009	0.008	19.101	0.015	0.015	0.000	0.000	0.000	0.000
73	A	249	HIS	1	0.853	0.941	18.611	0.058	0.058	0.000	0.000	0.000	0.000
74	A	250	PHE	0	0.008	-0.014	13.524	0.017	0.017	0.000	0.000	0.000	0.000
75	A	251	ASP	-1	-0.885	-0.939	13.273	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	252	GLU	-1	-0.912	-0.951	12.917	0.216	0.216	0.000	0.000	0.000	0.000
77	A	253	PRO	0	0.004	-0.001	9.467	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	254	ARG	1	0.973	0.987	8.334	-0.494	-0.494	0.000	0.000	0.000	0.000
79	A	255	LYS	1	0.911	0.962	13.496	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	256	PRO	0	0.036	0.034	16.118	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	257	VAL	0	-0.005	0.002	17.771	0.012	0.012	0.000	0.000	0.000	0.000
82	A	258	PHE	0	-0.014	-0.018	21.108	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	259	TRP	0	0.028	0.012	23.646	0.005	0.005	0.000	0.000	0.000	0.000
84	A	260	LEU	0	0.037	-0.002	26.421	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	261	SER	0	-0.058	-0.045	29.889	0.004	0.004	0.000	0.000	0.000	0.000
86	A	262	ARG	1	0.941	0.957	32.575	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	263	GLN	0	0.030	0.017	35.229	0.001	0.001	0.000	0.000	0.000	0.000
88	A	264	ARG	1	0.850	0.911	34.063	0.034	0.034	0.000	0.000	0.000	0.000
89	A	265	ASN	0	-0.010	0.001	34.907	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	266	THR	0	-0.010	-0.005	36.735	0.002	0.002	0.000	0.000	0.000	0.000
91	A	267	MET	0	-0.014	0.018	33.388	0.000	0.000	0.000	0.000	0.000	0.000
92	A	268	SER	0	0.027	0.022	36.868	0.003	0.003	0.000	0.000	0.000	0.000
93	A	269	LYS	1	1.016	0.986	33.315	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	270	LYS	1	1.014	1.008	33.638	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	271	GLU	-1	-0.873	-0.946	34.074	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	272	LEU	0	-0.008	-0.005	31.097	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	273	GLU	-1	-0.909	-0.961	29.667	0.028	0.028	0.000	0.000	0.000	0.000
98	A	274	VAL	0	-0.031	-0.010	29.299	0.000	0.000	0.000	0.000	0.000	0.000
99	A	275	LEU	0	-0.015	0.009	27.975	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	276	SER	0	0.000	-0.001	25.095	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	277	GLN	0	0.028	-0.001	24.633	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	278	LYS	1	0.889	0.947	25.332	0.018	0.018	0.000	0.000	0.000	0.000
103	A	279	LEU	0	0.025	0.013	22.811	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	280	ARG	1	0.933	0.965	20.395	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	281	ALA	0	-0.059	-0.024	20.346	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	282	LEU	0	0.013	0.017	21.645	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	283	MET	0	-0.028	0.007	16.770	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	284	PRO	0	0.000	0.004	16.062	0.026	0.026	0.000	0.000	0.000	0.000
109	A	285	TYR	0	-0.010	-0.023	11.688	0.026	0.026	0.000	0.000	0.000	0.000
110	A	286	ALA	0	-0.020	0.004	13.405	0.034	0.034	0.000	0.000	0.000	0.000
111	A	287	ASP	-1	-0.913	-0.946	15.909	0.181	0.181	0.000	0.000	0.000	0.000
112	A	288	SER	0	-0.103	-0.057	17.728	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	289	VAL	0	0.071	0.035	19.210	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	290	ASN	0	-0.004	0.005	21.485	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	291	ILE	0	0.016	0.012	23.602	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	292	THR	0	-0.009	-0.002	25.890	0.009	0.009	0.000	0.000	0.000	0.000
117	A	293	LEU	0	-0.026	-0.009	27.750	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	294	MET	0	-0.026	-0.014	27.691	0.006	0.006	0.000	0.000	0.000	0.000
119	A	295	ASP	-1	-0.830	-0.930	31.224	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	296	ASP	-1	-0.673	-0.793	34.114	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	297	VAL	0	-0.036	-0.011	35.918	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	298	THR	0	-0.022	-0.011	32.379	0.000	0.000	0.000	0.000	0.000	0.000
123	A	299	ALA	0	0.017	0.016	32.197	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	300	ALA	0	-0.025	0.009	33.190	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	301	GLY	0	0.027	0.017	36.080	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	302	GLN	0	0.017	-0.004	29.531	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	303	ALA	0	-0.004	0.012	32.992	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	304	GLU	-1	-0.833	-0.889	33.927	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	305	ALA	0	-0.032	-0.006	34.530	0.000	0.000	0.000	0.000	0.000	0.000
130	A	306	GLY	0	0.053	0.013	32.895	0.001	0.001	0.000	0.000	0.000	0.000
131	A	307	LEU	0	0.002	-0.003	33.719	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	308	LYS	1	0.935	0.967	36.623	0.025	0.025	0.000	0.000	0.000	0.000
133	A	309	GLN	0	-0.064	-0.035	32.645	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	310	GLN	0	-0.044	-0.018	31.783	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	311	ALA	0	-0.017	0.002	37.109	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	312	LEU	0	0.022	0.023	35.935	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	313	PRO	0	0.001	0.018	40.372	0.003	0.003	0.000	0.000	0.000	0.000
138	A	314	TYR	0	-0.021	-0.077	40.414	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	315	SER	0	-0.031	-0.012	42.468	0.004	0.004	0.000	0.000	0.000	0.000
140	A	316	ARG	1	0.870	0.930	40.209	0.027	0.027	0.000	0.000	0.000	0.000
141	A	317	ARG	1	0.917	0.954	42.325	0.039	0.039	0.000	0.000	0.000	0.000
142	A	318	ASN	0	0.060	0.043	42.519	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	319	HIS	0	0.057	0.073	40.828	0.000	0.000	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.902	0.946	43.201	0.030	0.030	0.000	0.000	0.000	0.000
145	A	321	GLY	0	0.051	0.021	40.129	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	322	GLY	0	0.032	0.017	38.133	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	323	VAL	0	-0.084	-0.024	37.934	0.004	0.004	0.000	0.000	0.000	0.000
148	A	324	THR	0	0.049	-0.025	37.709	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	325	PHE	0	-0.046	-0.023	36.705	0.005	0.005	0.000	0.000	0.000	0.000
150	A	326	VAL	0	-0.015	-0.013	38.463	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	327	ILE	0	0.031	0.008	35.776	0.004	0.004	0.000	0.000	0.000	0.000
152	A	328	GLN	0	-0.046	-0.028	40.338	0.000	0.000	0.000	0.000	0.000	0.000
153	A	329	GLY	0	0.005	0.010	42.967	0.000	0.000	0.000	0.000	0.000	0.000
154	A	330	ALA	0	-0.034	-0.012	43.269	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	331	LEU	0	0.007	-0.008	38.319	0.002	0.002	0.000	0.000	0.000	0.000
156	A	332	ASP	-1	-0.809	-0.887	38.880	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	333	ASP	-1	-0.863	-0.949	36.065	-0.084	-0.084	0.000	0.000	0.000	0.000
158	A	334	VAL	0	-0.052	-0.029	34.215	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	335	GLU	-1	-0.886	-0.957	34.111	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	336	ILE	0	-0.047	-0.015	34.136	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	337	LEU	0	-0.043	-0.027	29.472	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	338	ARG	1	0.961	0.978	30.341	0.068	0.068	0.000	0.000	0.000	0.000
163	A	339	ALA	0	0.066	0.037	31.024	0.000	0.000	0.000	0.000	0.000	0.000
164	A	340	ARG	1	0.932	0.964	29.569	0.109	0.109	0.000	0.000	0.000	0.000
165	A	341	GLN	0	0.028	0.014	25.640	0.004	0.004	0.000	0.000	0.000	0.000
166	A	342	PHE	0	-0.032	0.011	26.660	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	343	VAL	0	0.014	0.006	28.324	0.001	0.001	0.000	0.000	0.000	0.000
168	A	344	ASP	-1	-0.922	-0.962	24.469	-0.146	-0.146	0.000	0.000	0.000	0.000
169	A	345	SER	0	-0.063	-0.046	23.691	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	346	TYR	0	-0.031	-0.040	24.567	0.002	0.002	0.000	0.000	0.000	0.000
171	A	347	TYR	0	0.018	0.006	26.220	0.007	0.007	0.000	0.000	0.000	0.000
172	A	348	ARG	1	0.919	0.973	19.615	0.159	0.159	0.000	0.000	0.000	0.000
173	A	349	THR	0	0.001	0.014	22.002	0.001	0.001	0.000	0.000	0.000	0.000
174	A	350	TRP	0	-0.005	-0.020	23.866	0.008	0.008	0.000	0.000	0.000	0.000
175	A	351	GLY	0	-0.005	0.006	25.777	0.004	0.004	0.000	0.000	0.000	0.000
176	A	352	GLY	0	0.018	-0.006	26.786	0.003	0.003	0.000	0.000	0.000	0.000
177	A	353	ARG	1	0.922	0.967	28.789	0.072	0.072	0.000	0.000	0.000	0.000
178	A	354	TYR	0	-0.031	0.000	31.912	0.005	0.005	0.000	0.000	0.000	0.000
179	A	355	VAL	0	-0.004	-0.001	33.163	0.002	0.002	0.000	0.000	0.000	0.000
180	A	356	GLN	0	-0.022	-0.008	32.924	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	357	PHE	0	0.020	0.003	31.212	0.005	0.005	0.000	0.000	0.000	0.000
182	A	358	ALA	0	-0.010	-0.003	35.548	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	359	ILE	0	0.002	0.011	37.955	0.002	0.002	0.000	0.000	0.000	0.000
184	A	360	GLU	-1	-0.886	-0.957	39.772	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	361	LEU	0	0.001	0.007	43.539	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	362	LYS	1	0.947	0.983	45.433	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:177:LEU)