FMO DATABASE

FMODB ID: 3QLGL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2030635.677593
FMO2-HF: Nuclear repulsion	1954907.552802
FMO2-HF: Total energy	-75728.124791
FMO2-MP2: Total energy	-75951.830934

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.
-6.903	-0.951	8.184	-2.771	-11.365	-0.018

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 : 0.013 / 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	179	GLN	0	-0.021	-0.032	3.877	-0.351	0.952	-0.003	-0.536	-0.765	0.002
4	A	180	GLU	-1	-0.822	-0.905	3.037	-2.391	-1.424	0.084	-0.189	-0.861	0.000
5	A	181	LYS	1	0.775	0.868	2.338	-4.951	-2.651	5.625	-3.455	-4.470	-0.011
6	A	182	GLU	-1	-0.780	-0.877	3.017	2.681	0.347	0.161	2.786	-0.614	-0.002
7	A	183	ARG	1	0.824	0.931	4.520	1.031	1.136	-0.001	-0.007	-0.097	0.000
8	A	184	PHE	0	-0.045	-0.029	2.449	-0.558	0.552	0.816	-0.390	-1.536	0.000
9	A	185	GLN	0	0.023	0.016	2.958	-1.038	0.305	0.493	-0.703	-1.133	-0.006
10	A	186	VAL	0	0.019	0.005	2.385	-1.223	-0.436	0.990	-0.205	-1.572	-0.001
11	A	187	LEU	0	-0.029	-0.015	4.683	0.138	0.192	-0.001	-0.008	-0.045	0.000
12	A	188	PRO	0	0.006	0.014	8.428	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	189	GLY	0	0.059	0.026	11.547	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	190	ARG	1	0.771	0.855	14.374	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	191	ASP	-1	-0.787	-0.889	15.951	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	192	LYS	1	0.896	0.946	16.006	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	193	MET	0	-0.008	0.031	13.340	0.000	0.000	0.000	0.000	0.000	0.000
18	A	194	LEU	0	-0.008	-0.007	7.947	0.030	0.030	0.000	0.000	0.000	0.000
19	A	195	TYR	0	-0.036	-0.047	8.961	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	196	VAL	0	-0.010	-0.001	3.461	-0.266	0.051	0.020	-0.064	-0.272	0.000
21	A	197	ALA	0	0.002	-0.002	5.893	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	198	ALA	0	0.021	0.000	6.187	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	199	GLN	0	0.042	0.011	7.757	0.100	0.100	0.000	0.000	0.000	0.000
24	A	200	ASN	0	-0.050	-0.033	10.447	0.080	0.080	0.000	0.000	0.000	0.000
25	A	201	GLU	-1	-0.696	-0.823	12.364	-0.285	-0.285	0.000	0.000	0.000	0.000
26	A	202	ARG	1	0.894	0.930	11.830	0.521	0.521	0.000	0.000	0.000	0.000
27	A	203	ASP	-1	-0.753	-0.847	8.512	-0.741	-0.741	0.000	0.000	0.000	0.000
28	A	204	THR	0	-0.006	-0.016	8.988	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	205	LEU	0	0.013	-0.004	10.878	0.005	0.005	0.000	0.000	0.000	0.000
30	A	206	TRP	0	0.006	0.014	5.131	0.010	0.010	0.000	0.000	0.000	0.000
31	A	207	ALA	0	0.031	0.010	6.600	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	208	ARG	1	0.770	0.830	8.164	0.339	0.339	0.000	0.000	0.000	0.000
33	A	209	GLN	0	0.051	0.019	11.551	0.047	0.047	0.000	0.000	0.000	0.000
34	A	210	VAL	0	-0.048	-0.004	6.992	0.026	0.026	0.000	0.000	0.000	0.000
35	A	211	LEU	0	-0.017	-0.019	7.205	0.041	0.041	0.000	0.000	0.000	0.000
36	A	212	ALA	0	0.036	0.025	10.628	0.035	0.035	0.000	0.000	0.000	0.000
37	A	213	ARG	1	0.813	0.900	12.637	0.454	0.454	0.000	0.000	0.000	0.000
38	A	214	GLY	0	-0.004	0.010	11.771	0.009	0.009	0.000	0.000	0.000	0.000
39	A	215	ASP	-1	-0.834	-0.897	12.791	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	216	TYR	0	0.000	-0.003	8.746	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	217	ASP	-1	-0.805	-0.906	12.701	-0.222	-0.222	0.000	0.000	0.000	0.000
42	A	218	LYS	1	0.761	0.862	14.157	0.183	0.183	0.000	0.000	0.000	0.000
43	A	219	ASN	0	-0.058	-0.032	13.498	0.011	0.011	0.000	0.000	0.000	0.000
44	A	220	ALA	0	-0.010	0.001	8.865	0.026	0.026	0.000	0.000	0.000	0.000
45	A	221	ARG	1	0.907	0.957	10.146	0.076	0.076	0.000	0.000	0.000	0.000
46	A	222	VAL	0	0.013	0.017	8.065	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	223	ILE	0	-0.011	0.016	9.655	0.037	0.037	0.000	0.000	0.000	0.000
48	A	224	ASN	0	0.040	0.000	10.550	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	225	GLU	-1	-0.696	-0.822	12.955	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	226	ASN	0	-0.008	-0.006	15.644	0.042	0.042	0.000	0.000	0.000	0.000
51	A	227	GLU	-1	-0.838	-0.893	15.856	-0.223	-0.223	0.000	0.000	0.000	0.000
52	A	228	GLU	-1	-0.744	-0.805	14.836	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	229	ASN	0	-0.036	-0.032	17.903	0.029	0.029	0.000	0.000	0.000	0.000
54	A	230	LYS	1	0.844	0.925	19.012	0.188	0.188	0.000	0.000	0.000	0.000
55	A	231	ARG	1	0.774	0.848	17.253	0.099	0.099	0.000	0.000	0.000	0.000
56	A	232	ILE	0	-0.002	-0.009	19.361	0.010	0.010	0.000	0.000	0.000	0.000
57	A	233	SER	0	-0.006	-0.014	23.296	0.006	0.006	0.000	0.000	0.000	0.000
58	A	234	ILE	0	0.033	0.024	25.972	0.006	0.006	0.000	0.000	0.000	0.000
59	A	235	TRP	0	0.030	0.022	26.110	0.006	0.006	0.000	0.000	0.000	0.000
60	A	236	LEU	0	-0.001	-0.011	25.931	0.006	0.006	0.000	0.000	0.000	0.000
61	A	237	ASP	-1	-0.840	-0.904	29.256	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	238	THR	0	-0.041	-0.029	30.716	0.002	0.002	0.000	0.000	0.000	0.000
63	A	239	TYR	0	-0.056	-0.023	30.804	0.005	0.005	0.000	0.000	0.000	0.000
64	A	240	TYR	0	-0.036	-0.015	30.763	0.005	0.005	0.000	0.000	0.000	0.000
65	A	241	PRO	0	0.064	0.039	33.291	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	242	GLN	0	-0.029	-0.018	34.904	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	243	LEU	0	-0.028	0.001	29.815	0.002	0.002	0.000	0.000	0.000	0.000
68	A	244	ALA	0	0.012	0.007	32.911	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	245	TYR	0	-0.006	-0.001	26.631	0.001	0.001	0.000	0.000	0.000	0.000
70	A	246	TYR	0	-0.063	-0.054	27.427	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	247	ARG	1	0.795	0.881	19.124	0.107	0.107	0.000	0.000	0.000	0.000
72	A	248	ILE	0	-0.003	-0.002	18.925	0.011	0.011	0.000	0.000	0.000	0.000
73	A	249	HIS	1	0.823	0.898	18.087	0.056	0.056	0.000	0.000	0.000	0.000
74	A	250	PHE	0	0.008	-0.021	13.249	0.011	0.011	0.000	0.000	0.000	0.000
75	A	251	ASP	-1	-0.867	-0.929	12.813	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	252	GLU	-1	-0.824	-0.894	12.400	0.168	0.168	0.000	0.000	0.000	0.000
77	A	253	PRO	0	-0.024	-0.012	8.976	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	254	ARG	1	0.943	0.968	7.946	-0.335	-0.335	0.000	0.000	0.000	0.000
79	A	255	LYS	1	0.818	0.894	13.398	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	256	PRO	0	0.010	0.017	15.705	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	257	VAL	0	-0.010	-0.003	17.732	0.009	0.009	0.000	0.000	0.000	0.000
82	A	258	PHE	0	-0.010	-0.012	20.908	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	259	TRP	0	0.008	0.002	23.397	0.004	0.004	0.000	0.000	0.000	0.000
84	A	260	LEU	0	0.047	0.010	26.335	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	261	SER	0	-0.039	-0.039	29.921	0.002	0.002	0.000	0.000	0.000	0.000
86	A	262	ARG	1	0.873	0.919	32.300	0.004	0.004	0.000	0.000	0.000	0.000
87	A	263	GLN	0	-0.021	-0.020	35.271	0.001	0.001	0.000	0.000	0.000	0.000
88	A	264	ARG	1	0.879	0.917	34.319	0.027	0.027	0.000	0.000	0.000	0.000
89	A	265	ASN	0	-0.009	-0.002	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	266	THR	0	0.015	0.005	36.257	0.001	0.001	0.000	0.000	0.000	0.000
91	A	267	MET	0	-0.073	-0.002	32.415	0.000	0.000	0.000	0.000	0.000	0.000
92	A	268	SER	0	0.022	-0.028	36.428	0.002	0.002	0.000	0.000	0.000	0.000
93	A	269	LYS	1	0.924	0.928	32.770	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	270	LYS	1	0.922	0.964	33.470	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	271	GLU	-1	-0.787	-0.867	34.081	0.000	0.000	0.000	0.000	0.000	0.000
96	A	272	LEU	0	0.002	0.002	30.809	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	273	GLU	-1	-0.819	-0.894	29.553	0.022	0.022	0.000	0.000	0.000	0.000
98	A	274	VAL	0	-0.008	-0.008	29.161	0.001	0.001	0.000	0.000	0.000	0.000
99	A	275	LEU	0	-0.009	0.010	27.805	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	276	SER	0	-0.014	-0.024	24.655	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	277	GLN	0	-0.018	-0.018	24.540	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	278	LYS	1	0.900	0.950	25.294	0.008	0.008	0.000	0.000	0.000	0.000
103	A	279	LEU	0	0.037	0.017	22.505	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	280	ARG	1	0.883	0.924	20.451	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	281	ALA	0	-0.037	-0.012	20.464	0.003	0.003	0.000	0.000	0.000	0.000
106	A	282	LEU	0	-0.001	0.011	21.368	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	283	MET	0	-0.001	0.024	16.670	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	284	PRO	0	0.004	0.002	16.145	0.017	0.017	0.000	0.000	0.000	0.000
109	A	285	TYR	0	-0.038	-0.043	11.782	0.018	0.018	0.000	0.000	0.000	0.000
110	A	286	ALA	0	-0.023	0.013	13.454	0.023	0.023	0.000	0.000	0.000	0.000
111	A	287	ASP	-1	-0.821	-0.909	15.322	0.150	0.150	0.000	0.000	0.000	0.000
112	A	288	SER	0	-0.087	-0.038	17.552	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	289	VAL	0	0.064	0.034	19.025	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	290	ASN	0	0.034	0.042	21.259	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	291	ILE	0	0.007	0.004	23.297	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	292	THR	0	0.001	-0.001	25.502	0.006	0.006	0.000	0.000	0.000	0.000
117	A	293	LEU	0	-0.024	-0.004	27.536	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	294	MET	0	0.012	0.020	27.160	0.005	0.005	0.000	0.000	0.000	0.000
119	A	295	ASP	-1	-0.779	-0.880	30.627	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	296	ASP	-1	-0.708	-0.797	33.821	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	297	VAL	0	-0.019	0.000	35.753	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	298	THR	0	-0.017	-0.033	32.397	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	299	ALA	0	-0.005	0.012	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	300	ALA	0	0.004	0.006	33.070	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	301	GLY	0	0.010	0.007	36.055	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	302	GLN	0	0.041	0.009	29.171	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	303	ALA	0	-0.006	0.009	32.836	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	304	GLU	-1	-0.793	-0.882	33.832	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	305	ALA	0	-0.037	-0.008	33.894	0.000	0.000	0.000	0.000	0.000	0.000
130	A	306	GLY	0	0.070	0.030	32.447	0.000	0.000	0.000	0.000	0.000	0.000
131	A	307	LEU	0	-0.013	-0.002	33.284	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	308	LYS	1	0.884	0.936	36.300	0.026	0.026	0.000	0.000	0.000	0.000
133	A	309	GLN	0	-0.042	-0.025	32.256	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	310	GLN	0	-0.052	-0.038	32.349	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	311	ALA	0	-0.009	0.002	36.512	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	312	LEU	0	0.015	0.024	35.131	0.000	0.000	0.000	0.000	0.000	0.000
137	A	313	PRO	0	0.012	0.017	39.684	0.002	0.002	0.000	0.000	0.000	0.000
138	A	314	TYR	0	-0.058	-0.057	40.243	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	315	SER	0	0.015	0.003	42.249	0.003	0.003	0.000	0.000	0.000	0.000
140	A	316	ARG	1	0.842	0.919	40.398	0.024	0.024	0.000	0.000	0.000	0.000
141	A	317	ARG	1	0.885	0.927	41.805	0.031	0.031	0.000	0.000	0.000	0.000
142	A	318	ASN	0	0.065	0.038	42.089	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	319	HIS	0	0.033	0.036	41.001	0.000	0.000	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.909	0.937	43.126	0.025	0.025	0.000	0.000	0.000	0.000
145	A	321	GLY	0	0.060	0.032	39.715	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	322	GLY	0	0.028	0.009	37.690	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	323	VAL	0	-0.110	-0.046	37.573	0.003	0.003	0.000	0.000	0.000	0.000
148	A	324	THR	0	0.035	0.014	37.245	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	325	PHE	0	-0.026	-0.027	36.160	0.004	0.004	0.000	0.000	0.000	0.000
150	A	326	VAL	0	0.005	0.010	37.874	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	327	ILE	0	0.062	0.025	35.405	0.003	0.003	0.000	0.000	0.000	0.000
152	A	328	GLN	0	-0.052	-0.040	39.940	0.000	0.000	0.000	0.000	0.000	0.000
153	A	329	GLY	0	-0.001	0.003	43.005	0.000	0.000	0.000	0.000	0.000	0.000
154	A	330	ALA	0	-0.036	-0.021	42.970	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	331	LEU	0	-0.010	-0.004	38.005	0.002	0.002	0.000	0.000	0.000	0.000
156	A	332	ASP	-1	-0.801	-0.891	37.920	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	333	ASP	-1	-0.883	-0.956	35.549	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	334	VAL	0	-0.050	-0.028	33.220	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	335	GLU	-1	-0.879	-0.943	33.512	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	336	ILE	0	-0.014	-0.006	33.919	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	337	LEU	0	-0.050	-0.021	27.917	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	338	ARG	1	0.951	0.981	29.796	0.061	0.061	0.000	0.000	0.000	0.000
163	A	339	ALA	0	0.053	0.024	30.370	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	340	ARG	1	0.919	0.967	28.993	0.092	0.092	0.000	0.000	0.000	0.000
165	A	341	GLN	0	0.026	0.014	25.604	0.004	0.004	0.000	0.000	0.000	0.000
166	A	342	PHE	0	-0.034	0.002	26.050	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	343	VAL	0	0.019	0.011	27.651	0.000	0.000	0.000	0.000	0.000	0.000
168	A	344	ASP	-1	-0.896	-0.960	24.286	-0.114	-0.114	0.000	0.000	0.000	0.000
169	A	345	SER	0	-0.030	-0.035	23.209	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	346	TYR	0	-0.030	-0.011	24.261	0.003	0.003	0.000	0.000	0.000	0.000
171	A	347	TYR	0	0.012	0.005	25.978	0.005	0.005	0.000	0.000	0.000	0.000
172	A	348	ARG	1	0.902	0.958	19.279	0.133	0.133	0.000	0.000	0.000	0.000
173	A	349	THR	0	-0.033	-0.013	21.488	0.001	0.001	0.000	0.000	0.000	0.000
174	A	350	TRP	0	-0.001	-0.020	23.684	0.007	0.007	0.000	0.000	0.000	0.000
175	A	351	GLY	0	0.000	0.015	25.403	0.004	0.004	0.000	0.000	0.000	0.000
176	A	352	GLY	0	0.040	0.006	26.481	0.001	0.001	0.000	0.000	0.000	0.000
177	A	353	ARG	1	0.817	0.899	29.063	0.051	0.051	0.000	0.000	0.000	0.000
178	A	354	TYR	0	-0.052	-0.032	31.863	0.004	0.004	0.000	0.000	0.000	0.000
179	A	355	VAL	0	-0.006	0.018	32.514	0.002	0.002	0.000	0.000	0.000	0.000
180	A	356	GLN	0	-0.036	-0.024	32.584	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	357	PHE	0	0.015	-0.002	31.138	0.004	0.004	0.000	0.000	0.000	0.000
182	A	358	ALA	0	-0.007	-0.002	34.970	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	359	ILE	0	-0.003	0.008	37.360	0.001	0.001	0.000	0.000	0.000	0.000
184	A	360	GLU	-1	-0.772	-0.865	39.517	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	361	LEU	0	0.012	0.010	43.209	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	362	LYS	1	0.849	0.919	45.425	0.037	0.037	0.000	0.000	0.000	0.000

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