FMO DATABASE

FMODB ID: J3NK9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2028262.537107
FMO2-HF: Nuclear repulsion	1952534.836135
FMO2-HF: Total energy	-75727.700972
FMO2-MP2: Total energy	-75951.413774

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.
-8.547	-0.953	6.879	-3.25	-11.223	-0.02

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 : 0.020 / 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	-0.048	-0.034	3.823	-0.525	0.975	-0.013	-0.615	-0.872	0.002
4	A	180	GLU	-1	-0.815	-0.912	2.804	-2.570	-1.381	0.203	-0.306	-1.086	-0.001
5	A	181	LYS	1	0.794	0.882	2.399	-5.467	-2.679	3.774	-2.613	-3.949	-0.009
6	A	182	GLU	-1	-0.816	-0.904	3.184	2.168	0.629	0.132	1.909	-0.502	-0.001
7	A	183	ARG	1	0.825	0.933	4.790	0.869	0.962	-0.001	-0.004	-0.087	0.000
8	A	184	PHE	0	-0.026	-0.022	2.538	-0.510	0.544	0.622	-0.309	-1.367	0.000
9	A	185	GLN	0	0.022	0.011	2.823	-1.269	0.184	0.851	-0.906	-1.398	-0.009
10	A	186	VAL	0	0.020	0.015	2.339	-1.332	-0.560	1.310	-0.361	-1.722	-0.002
11	A	187	LEU	0	-0.059	-0.029	4.414	0.191	0.265	-0.001	-0.013	-0.060	0.000
12	A	188	PRO	0	0.011	0.006	8.083	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	189	GLY	0	0.060	0.030	11.186	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	190	ARG	1	0.787	0.858	14.210	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	191	ASP	-1	-0.784	-0.887	15.989	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	192	LYS	1	0.894	0.940	16.084	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	193	MET	0	-0.015	0.031	13.451	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	194	LEU	0	-0.015	-0.004	8.170	0.036	0.036	0.000	0.000	0.000	0.000
19	A	195	TYR	0	-0.026	-0.041	9.088	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	196	VAL	0	-0.003	0.000	3.883	-0.190	0.020	0.002	-0.032	-0.180	0.000
21	A	197	ALA	0	-0.018	-0.008	6.050	0.026	0.026	0.000	0.000	0.000	0.000
22	A	198	ALA	0	0.031	0.013	6.511	-0.182	-0.182	0.000	0.000	0.000	0.000
23	A	199	GLN	0	0.043	0.016	8.113	0.094	0.094	0.000	0.000	0.000	0.000
24	A	200	ASN	0	-0.060	-0.038	10.929	0.074	0.074	0.000	0.000	0.000	0.000
25	A	201	GLU	-1	-0.778	-0.877	12.690	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	202	ARG	1	0.905	0.943	12.259	0.470	0.470	0.000	0.000	0.000	0.000
27	A	203	ASP	-1	-0.768	-0.878	8.615	-0.718	-0.718	0.000	0.000	0.000	0.000
28	A	204	THR	0	0.018	-0.003	9.321	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	205	LEU	0	0.002	-0.007	11.227	0.000	0.000	0.000	0.000	0.000	0.000
30	A	206	TRP	0	0.013	0.016	5.456	0.021	0.021	0.000	0.000	0.000	0.000
31	A	207	ALA	0	0.016	0.001	7.102	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	208	ARG	1	0.785	0.830	8.472	0.344	0.344	0.000	0.000	0.000	0.000
33	A	209	GLN	0	-0.002	0.010	11.556	0.053	0.053	0.000	0.000	0.000	0.000
34	A	210	VAL	0	-0.041	-0.021	7.169	0.045	0.045	0.000	0.000	0.000	0.000
35	A	211	LEU	0	-0.024	-0.017	7.123	0.025	0.025	0.000	0.000	0.000	0.000
36	A	212	ALA	0	0.026	0.015	10.737	0.037	0.037	0.000	0.000	0.000	0.000
37	A	213	ARG	1	0.866	0.944	12.605	0.498	0.498	0.000	0.000	0.000	0.000
38	A	214	GLY	0	-0.008	0.001	12.037	0.028	0.028	0.000	0.000	0.000	0.000
39	A	215	ASP	-1	-0.820	-0.880	13.045	-0.177	-0.177	0.000	0.000	0.000	0.000
40	A	216	TYR	0	-0.006	-0.011	8.924	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	217	ASP	-1	-0.818	-0.900	12.669	-0.265	-0.265	0.000	0.000	0.000	0.000
42	A	218	LYS	1	0.763	0.856	14.442	0.218	0.218	0.000	0.000	0.000	0.000
43	A	219	ASN	0	-0.058	-0.040	13.293	0.014	0.014	0.000	0.000	0.000	0.000
44	A	220	ALA	0	-0.004	0.001	8.827	0.021	0.021	0.000	0.000	0.000	0.000
45	A	221	ARG	1	0.920	0.969	10.413	0.121	0.121	0.000	0.000	0.000	0.000
46	A	222	VAL	0	0.001	0.019	8.388	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	223	ILE	0	-0.010	0.003	9.827	0.052	0.052	0.000	0.000	0.000	0.000
48	A	224	ASN	0	0.024	-0.004	10.897	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	225	GLU	-1	-0.702	-0.847	13.295	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	226	ASN	0	-0.009	-0.009	15.932	0.043	0.043	0.000	0.000	0.000	0.000
51	A	227	GLU	-1	-0.830	-0.883	16.326	-0.229	-0.229	0.000	0.000	0.000	0.000
52	A	228	GLU	-1	-0.733	-0.799	15.072	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	229	ASN	0	-0.021	-0.028	18.204	0.030	0.030	0.000	0.000	0.000	0.000
54	A	230	LYS	1	0.912	0.977	20.351	0.175	0.175	0.000	0.000	0.000	0.000
55	A	231	ARG	1	0.784	0.861	17.654	0.113	0.113	0.000	0.000	0.000	0.000
56	A	232	ILE	0	0.018	-0.010	19.595	0.010	0.010	0.000	0.000	0.000	0.000
57	A	233	SER	0	-0.008	-0.014	23.599	0.011	0.011	0.000	0.000	0.000	0.000
58	A	234	ILE	0	0.036	0.037	26.144	0.005	0.005	0.000	0.000	0.000	0.000
59	A	235	TRP	0	0.005	0.006	26.157	0.007	0.007	0.000	0.000	0.000	0.000
60	A	236	LEU	0	-0.021	-0.024	26.620	0.007	0.007	0.000	0.000	0.000	0.000
61	A	237	ASP	-1	-0.849	-0.920	29.600	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	238	THR	0	-0.051	-0.016	31.329	0.003	0.003	0.000	0.000	0.000	0.000
63	A	239	TYR	0	-0.045	-0.028	30.539	0.006	0.006	0.000	0.000	0.000	0.000
64	A	240	TYR	0	-0.057	-0.033	30.965	0.006	0.006	0.000	0.000	0.000	0.000
65	A	241	PRO	0	0.075	0.043	33.373	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	242	GLN	0	-0.031	-0.014	35.358	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	243	LEU	0	-0.033	0.002	29.915	0.002	0.002	0.000	0.000	0.000	0.000
68	A	244	ALA	0	0.000	0.006	33.511	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	245	TYR	0	-0.019	-0.039	26.646	0.005	0.005	0.000	0.000	0.000	0.000
70	A	246	TYR	0	-0.054	-0.050	27.651	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	247	ARG	1	0.806	0.887	19.592	0.099	0.099	0.000	0.000	0.000	0.000
72	A	248	ILE	0	-0.001	0.008	19.032	0.011	0.011	0.000	0.000	0.000	0.000
73	A	249	HIS	1	0.829	0.914	18.575	0.047	0.047	0.000	0.000	0.000	0.000
74	A	250	PHE	0	0.003	-0.024	13.578	0.011	0.011	0.000	0.000	0.000	0.000
75	A	251	ASP	-1	-0.886	-0.940	13.243	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	252	GLU	-1	-0.802	-0.885	12.869	0.171	0.171	0.000	0.000	0.000	0.000
77	A	253	PRO	0	0.001	0.002	9.218	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	254	ARG	1	0.983	0.990	8.118	-0.333	-0.333	0.000	0.000	0.000	0.000
79	A	255	LYS	1	0.810	0.896	13.491	-0.138	-0.138	0.000	0.000	0.000	0.000
80	A	256	PRO	0	0.020	0.025	15.788	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	257	VAL	0	-0.009	-0.003	17.756	0.010	0.010	0.000	0.000	0.000	0.000
82	A	258	PHE	0	-0.014	-0.015	21.088	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	259	TRP	0	0.016	0.009	23.648	0.004	0.004	0.000	0.000	0.000	0.000
84	A	260	LEU	0	0.042	0.004	26.398	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	261	SER	0	-0.038	-0.038	29.869	0.003	0.003	0.000	0.000	0.000	0.000
86	A	262	ARG	1	0.889	0.933	32.117	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	263	GLN	0	-0.021	-0.026	35.205	0.000	0.000	0.000	0.000	0.000	0.000
88	A	264	ARG	1	0.856	0.900	34.440	0.025	0.025	0.000	0.000	0.000	0.000
89	A	265	ASN	0	-0.002	0.007	34.893	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	266	THR	0	0.020	0.007	36.718	0.000	0.000	0.000	0.000	0.000	0.000
91	A	267	MET	0	-0.091	-0.020	32.857	0.000	0.000	0.000	0.000	0.000	0.000
92	A	268	SER	0	0.013	-0.027	36.857	0.002	0.002	0.000	0.000	0.000	0.000
93	A	269	LYS	1	0.933	0.930	33.213	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	270	LYS	1	1.004	1.006	33.633	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	271	GLU	-1	-0.820	-0.882	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	272	LEU	0	0.000	0.004	31.090	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	273	GLU	-1	-0.839	-0.912	29.673	0.022	0.022	0.000	0.000	0.000	0.000
98	A	274	VAL	0	-0.025	-0.013	29.301	0.000	0.000	0.000	0.000	0.000	0.000
99	A	275	LEU	0	-0.007	0.009	28.164	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	276	SER	0	-0.002	-0.012	24.966	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	277	GLN	0	-0.012	-0.014	24.636	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	278	LYS	1	0.897	0.941	25.343	0.011	0.011	0.000	0.000	0.000	0.000
103	A	279	LEU	0	0.019	0.009	22.859	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	280	ARG	1	0.912	0.944	20.542	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	281	ALA	0	-0.060	-0.020	20.359	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	282	LEU	0	0.017	0.024	21.660	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	283	MET	0	-0.015	0.013	16.794	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	284	PRO	0	-0.006	-0.002	16.153	0.017	0.017	0.000	0.000	0.000	0.000
109	A	285	TYR	0	-0.032	-0.036	11.689	0.018	0.018	0.000	0.000	0.000	0.000
110	A	286	ALA	0	-0.017	0.006	13.414	0.024	0.024	0.000	0.000	0.000	0.000
111	A	287	ASP	-1	-0.894	-0.942	15.638	0.132	0.132	0.000	0.000	0.000	0.000
112	A	288	SER	0	-0.083	-0.042	17.734	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	289	VAL	0	0.071	0.039	19.206	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	290	ASN	0	0.011	0.028	21.479	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	291	ILE	0	0.019	0.012	23.589	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	292	THR	0	-0.004	-0.003	25.804	0.006	0.006	0.000	0.000	0.000	0.000
117	A	293	LEU	0	-0.021	-0.003	27.728	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	294	MET	0	-0.015	-0.012	27.588	0.005	0.005	0.000	0.000	0.000	0.000
119	A	295	ASP	-1	-0.777	-0.869	31.195	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	296	ASP	-1	-0.684	-0.783	34.081	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	297	VAL	0	-0.026	-0.009	35.887	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	298	THR	0	-0.026	-0.029	32.515	0.000	0.000	0.000	0.000	0.000	0.000
123	A	299	ALA	0	0.004	0.012	32.171	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	300	ALA	0	-0.024	-0.002	33.158	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	301	GLY	0	0.030	0.018	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	302	GLN	0	0.028	0.006	29.503	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	303	ALA	0	-0.006	0.011	32.944	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	304	GLU	-1	-0.804	-0.892	33.864	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	305	ALA	0	-0.025	-0.003	34.500	0.000	0.000	0.000	0.000	0.000	0.000
130	A	306	GLY	0	0.059	0.023	32.828	0.000	0.000	0.000	0.000	0.000	0.000
131	A	307	LEU	0	0.008	0.003	33.659	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	308	LYS	1	0.865	0.928	36.545	0.020	0.020	0.000	0.000	0.000	0.000
133	A	309	GLN	0	-0.049	-0.028	32.509	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	310	GLN	0	-0.052	-0.031	32.533	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	311	ALA	0	-0.013	0.001	37.030	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	312	LEU	0	0.023	0.027	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	313	PRO	0	0.000	0.012	40.274	0.002	0.002	0.000	0.000	0.000	0.000
138	A	314	TYR	0	-0.015	-0.041	40.330	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	315	SER	0	-0.021	-0.006	42.365	0.003	0.003	0.000	0.000	0.000	0.000
140	A	316	ARG	1	0.861	0.919	40.501	0.019	0.019	0.000	0.000	0.000	0.000
141	A	317	ARG	1	0.894	0.945	42.234	0.029	0.029	0.000	0.000	0.000	0.000
142	A	318	ASN	0	0.045	0.028	42.426	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	319	HIS	0	0.042	0.029	41.079	0.000	0.000	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.924	0.951	43.175	0.022	0.022	0.000	0.000	0.000	0.000
145	A	321	GLY	0	0.057	0.027	40.108	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	322	GLY	0	0.035	0.016	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	323	VAL	0	-0.086	-0.025	37.862	0.003	0.003	0.000	0.000	0.000	0.000
148	A	324	THR	0	0.054	0.021	37.613	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	325	PHE	0	-0.042	-0.024	36.274	0.004	0.004	0.000	0.000	0.000	0.000
150	A	326	VAL	0	-0.010	-0.013	38.345	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	327	ILE	0	0.044	0.014	35.611	0.003	0.003	0.000	0.000	0.000	0.000
152	A	328	GLN	0	-0.061	-0.042	40.213	0.000	0.000	0.000	0.000	0.000	0.000
153	A	329	GLY	0	0.016	0.014	42.838	0.000	0.000	0.000	0.000	0.000	0.000
154	A	330	ALA	0	-0.030	-0.008	43.126	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	331	LEU	0	0.000	-0.009	38.072	0.001	0.001	0.000	0.000	0.000	0.000
156	A	332	ASP	-1	-0.808	-0.896	38.525	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	333	ASP	-1	-0.875	-0.951	36.120	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	334	VAL	0	-0.043	-0.029	33.893	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	335	GLU	-1	-0.883	-0.946	33.978	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	336	ILE	0	-0.039	-0.016	34.175	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	337	LEU	0	-0.038	-0.019	28.588	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	338	ARG	1	0.947	0.974	30.202	0.052	0.052	0.000	0.000	0.000	0.000
163	A	339	ALA	0	0.062	0.033	30.912	0.000	0.000	0.000	0.000	0.000	0.000
164	A	340	ARG	1	0.930	0.964	29.424	0.085	0.085	0.000	0.000	0.000	0.000
165	A	341	GLN	0	0.023	0.015	25.943	0.002	0.002	0.000	0.000	0.000	0.000
166	A	342	PHE	0	-0.032	0.004	26.549	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	343	VAL	0	0.011	0.005	28.226	0.001	0.001	0.000	0.000	0.000	0.000
168	A	344	ASP	-1	-0.915	-0.957	24.339	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	345	SER	0	-0.033	-0.046	23.617	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	346	TYR	0	-0.030	-0.019	24.486	0.002	0.002	0.000	0.000	0.000	0.000
171	A	347	TYR	0	0.028	0.010	26.131	0.006	0.006	0.000	0.000	0.000	0.000
172	A	348	ARG	1	0.906	0.973	19.508	0.119	0.119	0.000	0.000	0.000	0.000
173	A	349	THR	0	-0.034	-0.005	21.927	0.002	0.002	0.000	0.000	0.000	0.000
174	A	350	TRP	0	0.010	-0.013	23.809	0.006	0.006	0.000	0.000	0.000	0.000
175	A	351	GLY	0	0.003	0.016	25.660	0.003	0.003	0.000	0.000	0.000	0.000
176	A	352	GLY	0	0.022	-0.004	26.727	0.002	0.002	0.000	0.000	0.000	0.000
177	A	353	ARG	1	0.868	0.938	29.076	0.053	0.053	0.000	0.000	0.000	0.000
178	A	354	TYR	0	-0.035	-0.002	31.891	0.003	0.003	0.000	0.000	0.000	0.000
179	A	355	VAL	0	-0.010	0.000	32.965	0.002	0.002	0.000	0.000	0.000	0.000
180	A	356	GLN	0	-0.038	-0.022	32.824	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	357	PHE	0	0.030	0.004	31.279	0.004	0.004	0.000	0.000	0.000	0.000
182	A	358	ALA	0	-0.009	-0.001	35.425	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	359	ILE	0	0.004	0.013	37.814	0.001	0.001	0.000	0.000	0.000	0.000
184	A	360	GLU	-1	-0.790	-0.881	39.622	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	361	LEU	0	0.015	0.014	43.390	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	362	LYS	1	0.845	0.914	45.401	0.035	0.035	0.000	0.000	0.000	0.000

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