FMO DATABASE

FMODB ID: KG9J3

Calculation Name: 3BYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q53QZ3

Base Structure: X-ray

Registration Date: 2023-09-21

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2564450.718662
FMO2-HF: Nuclear repulsion	2479491.16237
FMO2-HF: Total energy	-84959.556291
FMO2-MP2: Total energy	-85206.487214

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:261:MET)

Summations of interaction energy for fragment #1(A:261:MET)

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.
-0.256	1.189	-0.007	-0.612	-0.826	0.003

Interaction energy analysis for fragmet #1(A:261:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.005

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	263	PRO	0	0.018	0.019	3.861	-1.208	0.237	-0.007	-0.612	-0.826	0.003
4	A	264	SER	0	0.042	0.027	6.384	0.405	0.405	0.000	0.000	0.000	0.000
5	A	265	LEU	0	0.068	0.029	8.775	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	266	LYS	1	0.913	0.947	12.392	0.005	0.005	0.000	0.000	0.000	0.000
7	A	267	THR	0	-0.024	-0.025	8.033	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	268	LEU	0	-0.031	-0.024	10.022	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	269	GLN	0	-0.016	-0.005	12.716	0.005	0.005	0.000	0.000	0.000	0.000
10	A	270	GLU	-1	-0.847	-0.905	13.990	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	271	LYS	1	0.872	0.942	8.511	0.942	0.942	0.000	0.000	0.000	0.000
12	A	272	GLY	0	0.046	0.027	14.456	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	273	LEU	0	-0.070	-0.035	11.400	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	274	ILE	0	-0.022	-0.009	14.197	0.025	0.025	0.000	0.000	0.000	0.000
15	A	275	LYS	1	0.847	0.898	17.314	0.132	0.132	0.000	0.000	0.000	0.000
16	A	276	ASP	-1	-0.825	-0.916	18.820	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	277	GLN	0	-0.052	-0.008	21.702	0.003	0.003	0.000	0.000	0.000	0.000
18	A	278	ILE	0	-0.021	-0.006	25.151	0.005	0.005	0.000	0.000	0.000	0.000
19	A	279	PHE	0	0.013	-0.012	25.431	0.007	0.007	0.000	0.000	0.000	0.000
20	A	280	GLY	0	0.072	0.049	25.158	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	281	SER	0	-0.047	-0.020	26.243	0.000	0.000	0.000	0.000	0.000	0.000
22	A	282	HIS	0	-0.010	-0.033	28.468	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	283	LEU	0	0.075	0.037	32.058	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	284	HIS	1	0.850	0.905	34.767	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	285	LYS	1	0.959	0.987	27.348	0.014	0.014	0.000	0.000	0.000	0.000
26	A	286	VAL	0	-0.015	0.005	30.908	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	287	CYS	0	-0.045	-0.012	33.210	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	288	GLU	-1	-0.891	-0.939	35.158	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	289	ARG	1	0.808	0.883	27.346	0.069	0.069	0.000	0.000	0.000	0.000
30	A	290	GLU	-1	-0.846	-0.889	34.162	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	291	ASN	0	-0.040	-0.007	36.374	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	292	SER	0	-0.059	-0.048	38.295	0.002	0.002	0.000	0.000	0.000	0.000
33	A	293	THR	0	-0.032	-0.052	40.737	0.001	0.001	0.000	0.000	0.000	0.000
34	A	294	VAL	0	0.045	-0.002	40.137	0.003	0.003	0.000	0.000	0.000	0.000
35	A	295	PRO	0	0.043	0.022	34.747	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	296	TRP	0	0.017	-0.028	35.146	0.004	0.004	0.000	0.000	0.000	0.000
37	A	297	PHE	0	0.038	0.024	31.607	0.001	0.001	0.000	0.000	0.000	0.000
38	A	298	VAL	0	0.022	0.006	34.301	0.003	0.003	0.000	0.000	0.000	0.000
39	A	299	LYS	1	0.842	0.940	37.070	0.025	0.025	0.000	0.000	0.000	0.000
40	A	300	GLN	0	0.039	0.023	34.427	0.001	0.001	0.000	0.000	0.000	0.000
41	A	301	CYS	0	-0.044	-0.019	34.827	0.002	0.002	0.000	0.000	0.000	0.000
42	A	302	ILE	0	-0.037	-0.017	37.441	0.002	0.002	0.000	0.000	0.000	0.000
43	A	303	GLU	-1	-0.908	-0.953	40.308	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	304	ALA	0	0.009	-0.002	38.525	0.000	0.000	0.000	0.000	0.000	0.000
45	A	305	VAL	0	-0.016	-0.010	39.685	0.002	0.002	0.000	0.000	0.000	0.000
46	A	306	GLU	-1	-0.803	-0.897	42.139	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	307	LYS	1	0.813	0.901	41.374	0.025	0.025	0.000	0.000	0.000	0.000
48	A	308	ARG	1	0.768	0.872	36.581	0.012	0.012	0.000	0.000	0.000	0.000
49	A	309	GLY	0	0.027	0.009	42.906	0.002	0.002	0.000	0.000	0.000	0.000
50	A	310	LEU	0	-0.037	-0.011	43.644	0.003	0.003	0.000	0.000	0.000	0.000
51	A	311	ASP	-1	-0.805	-0.901	47.036	0.002	0.002	0.000	0.000	0.000	0.000
52	A	312	VAL	0	0.004	0.012	42.124	0.001	0.001	0.000	0.000	0.000	0.000
53	A	313	ASP	-1	-0.872	-0.943	44.956	0.015	0.015	0.000	0.000	0.000	0.000
54	A	314	GLY	0	-0.035	-0.030	43.446	0.002	0.002	0.000	0.000	0.000	0.000
55	A	315	ILE	0	0.009	0.018	40.756	0.003	0.003	0.000	0.000	0.000	0.000
56	A	316	TYR	0	0.017	-0.026	38.851	0.001	0.001	0.000	0.000	0.000	0.000
57	A	317	ARG	1	0.839	0.925	39.289	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	318	VAL	0	-0.005	0.006	37.931	0.005	0.005	0.000	0.000	0.000	0.000
59	A	319	SER	0	-0.040	-0.039	33.533	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	320	GLY	0	0.076	0.046	33.366	0.002	0.002	0.000	0.000	0.000	0.000
61	A	321	ASN	0	-0.001	0.002	27.478	0.007	0.007	0.000	0.000	0.000	0.000
62	A	322	LEU	0	0.074	0.034	25.631	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	323	ALA	0	0.009	0.006	23.169	0.001	0.001	0.000	0.000	0.000	0.000
64	A	324	THR	0	-0.017	-0.024	24.060	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	325	ILE	0	-0.009	0.003	26.630	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	326	GLN	0	0.018	0.003	22.010	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	327	LYS	1	0.878	0.948	22.523	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	328	LEU	0	0.019	0.018	23.853	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	329	ARG	1	0.769	0.862	20.921	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	330	PHE	0	-0.030	-0.013	17.241	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	331	ILE	0	0.048	0.015	22.454	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	332	VAL	0	0.005	0.004	24.751	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	333	ASN	0	-0.036	-0.012	22.377	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	334	GLN	0	0.027	0.010	18.072	0.002	0.002	0.000	0.000	0.000	0.000
75	A	335	GLU	-1	-0.849	-0.888	23.011	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	336	GLU	-1	-0.928	-0.957	22.558	-0.131	-0.131	0.000	0.000	0.000	0.000
77	A	337	LYS	1	0.929	0.954	26.638	0.107	0.107	0.000	0.000	0.000	0.000
78	A	338	LEU	0	0.025	0.019	29.938	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	339	ASN	0	0.016	-0.009	31.147	0.005	0.005	0.000	0.000	0.000	0.000
80	A	340	LEU	0	-0.010	-0.005	33.366	0.002	0.002	0.000	0.000	0.000	0.000
81	A	341	ASP	-1	-0.774	-0.857	35.569	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	342	ASP	-1	-0.864	-0.914	31.656	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	343	SER	0	0.032	0.004	33.629	0.004	0.004	0.000	0.000	0.000	0.000
84	A	344	GLN	0	-0.025	-0.001	26.379	0.009	0.009	0.000	0.000	0.000	0.000
85	A	345	TRP	0	-0.044	-0.039	26.876	0.010	0.010	0.000	0.000	0.000	0.000
86	A	346	GLU	-1	-0.854	-0.913	33.154	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	347	ASP	-1	-0.806	-0.914	33.774	0.022	0.022	0.000	0.000	0.000	0.000
88	A	348	ILE	0	0.067	0.023	35.095	0.001	0.001	0.000	0.000	0.000	0.000
89	A	349	HIS	0	0.042	0.013	36.267	0.001	0.001	0.000	0.000	0.000	0.000
90	A	350	VAL	0	-0.053	-0.023	30.223	0.005	0.005	0.000	0.000	0.000	0.000
91	A	351	VAL	0	0.006	0.020	32.493	0.001	0.001	0.000	0.000	0.000	0.000
92	A	352	THR	0	0.002	-0.001	34.524	0.002	0.002	0.000	0.000	0.000	0.000
93	A	353	GLY	0	-0.004	-0.009	32.766	0.003	0.003	0.000	0.000	0.000	0.000
94	A	354	ALA	0	0.014	0.002	30.252	0.004	0.004	0.000	0.000	0.000	0.000
95	A	355	LEU	0	0.005	0.004	31.242	0.000	0.000	0.000	0.000	0.000	0.000
96	A	356	LYS	1	0.826	0.902	34.207	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	357	MET	0	-0.036	-0.008	26.350	0.002	0.002	0.000	0.000	0.000	0.000
98	A	358	PHE	0	0.016	0.010	30.076	0.002	0.002	0.000	0.000	0.000	0.000
99	A	359	PHE	0	0.022	-0.006	31.076	0.000	0.000	0.000	0.000	0.000	0.000
100	A	360	ARG	1	0.885	0.938	31.283	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	361	GLU	-1	-0.804	-0.880	24.528	0.040	0.040	0.000	0.000	0.000	0.000
102	A	362	LEU	0	-0.019	0.016	28.554	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	363	PRO	0	0.001	0.005	29.240	0.005	0.005	0.000	0.000	0.000	0.000
104	A	364	GLU	-1	-0.871	-0.922	30.934	0.020	0.020	0.000	0.000	0.000	0.000
105	A	365	PRO	0	-0.007	0.013	34.787	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	366	LEU	0	-0.006	0.005	36.928	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	367	PHE	0	0.002	-0.010	39.205	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	368	PRO	0	0.007	0.001	39.951	0.002	0.002	0.000	0.000	0.000	0.000
109	A	369	TYR	0	0.079	0.029	33.804	0.001	0.001	0.000	0.000	0.000	0.000
110	A	370	SER	0	-0.023	-0.010	40.826	0.000	0.000	0.000	0.000	0.000	0.000
111	A	371	PHE	0	-0.015	-0.014	43.829	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	372	PHE	0	0.031	0.026	43.222	0.000	0.000	0.000	0.000	0.000	0.000
113	A	373	GLU	-1	-0.801	-0.922	45.311	0.025	0.025	0.000	0.000	0.000	0.000
114	A	374	GLN	0	-0.009	-0.005	48.023	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	375	PHE	0	0.032	-0.006	46.387	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	376	VAL	0	-0.026	-0.002	47.756	0.000	0.000	0.000	0.000	0.000	0.000
117	A	377	GLU	-1	-0.815	-0.905	50.478	0.016	0.016	0.000	0.000	0.000	0.000
118	A	378	ALA	0	-0.046	-0.016	52.682	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	379	ILE	0	-0.008	-0.014	50.685	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	380	LYS	1	0.836	0.929	52.039	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	381	LYS	1	0.771	0.898	56.170	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	382	GLN	0	0.078	0.026	59.329	0.001	0.001	0.000	0.000	0.000	0.000
123	A	383	ASP	-1	-0.758	-0.848	62.507	0.010	0.010	0.000	0.000	0.000	0.000
124	A	384	ASN	0	0.055	0.021	58.023	0.001	0.001	0.000	0.000	0.000	0.000
125	A	385	ASN	0	-0.033	-0.029	59.689	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	386	THR	0	-0.019	-0.033	60.677	0.000	0.000	0.000	0.000	0.000	0.000
127	A	387	ARG	1	0.809	0.921	56.229	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	388	ILE	0	-0.021	0.000	56.223	0.000	0.000	0.000	0.000	0.000	0.000
129	A	389	GLU	-1	-0.762	-0.874	56.416	0.004	0.004	0.000	0.000	0.000	0.000
130	A	390	ALA	0	-0.010	0.021	56.104	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.032	-0.003	50.906	0.000	0.000	0.000	0.000	0.000	0.000
132	A	392	LYS	1	0.818	0.905	52.232	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	393	SER	0	-0.020	-0.022	53.694	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	394	LEU	0	-0.068	-0.015	49.993	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	395	VAL	0	0.052	0.009	48.761	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	396	GLN	0	-0.021	-0.015	49.516	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	397	LYS	1	0.897	0.952	50.380	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	398	LEU	0	-0.033	0.014	44.344	0.000	0.000	0.000	0.000	0.000	0.000
139	A	399	PRO	0	0.019	0.005	42.245	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	400	PRO	0	0.041	0.016	44.300	0.001	0.001	0.000	0.000	0.000	0.000
141	A	401	PRO	0	0.028	0.006	39.373	0.001	0.001	0.000	0.000	0.000	0.000
142	A	402	ASN	0	-0.011	0.008	39.528	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	403	ARG	1	0.910	0.956	42.159	0.002	0.002	0.000	0.000	0.000	0.000
144	A	404	ASP	-1	-0.799	-0.893	44.302	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	405	THR	0	0.010	-0.007	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	406	MET	0	-0.047	-0.011	42.374	0.001	0.001	0.000	0.000	0.000	0.000
147	A	407	LYS	1	0.894	0.947	44.469	0.004	0.004	0.000	0.000	0.000	0.000
148	A	408	VAL	0	0.015	0.016	43.132	0.000	0.000	0.000	0.000	0.000	0.000
149	A	409	LEU	0	0.009	0.014	40.204	0.000	0.000	0.000	0.000	0.000	0.000
150	A	410	PHE	0	0.018	-0.010	43.655	0.001	0.001	0.000	0.000	0.000	0.000
151	A	411	GLY	0	0.039	0.023	46.814	0.000	0.000	0.000	0.000	0.000	0.000
152	A	412	HIS	0	-0.021	-0.010	43.403	0.002	0.002	0.000	0.000	0.000	0.000
153	A	413	LEU	0	0.010	-0.003	43.149	0.000	0.000	0.000	0.000	0.000	0.000
154	A	414	THR	0	-0.051	-0.036	46.949	0.001	0.001	0.000	0.000	0.000	0.000
155	A	415	LYS	1	0.812	0.899	47.891	0.005	0.005	0.000	0.000	0.000	0.000
156	A	416	ILE	0	0.004	0.007	45.045	0.000	0.000	0.000	0.000	0.000	0.000
157	A	417	VAL	0	0.016	0.013	48.670	0.001	0.001	0.000	0.000	0.000	0.000
158	A	418	ALA	0	-0.016	-0.004	51.590	0.000	0.000	0.000	0.000	0.000	0.000
159	A	419	LYS	1	0.784	0.881	50.475	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	420	ALA	0	0.071	0.045	51.205	0.000	0.000	0.000	0.000	0.000	0.000
161	A	421	SER	0	-0.054	-0.027	52.251	0.001	0.001	0.000	0.000	0.000	0.000
162	A	422	LYS	1	0.844	0.937	51.080	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	423	ASN	0	0.041	0.017	46.868	0.003	0.003	0.000	0.000	0.000	0.000
164	A	424	LEU	0	0.025	0.024	47.450	0.002	0.002	0.000	0.000	0.000	0.000
165	A	425	MET	0	-0.038	0.010	44.473	0.003	0.003	0.000	0.000	0.000	0.000
166	A	426	SER	0	0.031	0.015	48.608	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	427	THR	0	0.043	0.014	48.951	0.001	0.001	0.000	0.000	0.000	0.000
168	A	428	GLN	0	0.033	0.019	49.016	0.001	0.001	0.000	0.000	0.000	0.000
169	A	429	SER	0	-0.028	-0.026	46.152	0.002	0.002	0.000	0.000	0.000	0.000
170	A	430	LEU	0	0.017	0.005	44.161	0.002	0.002	0.000	0.000	0.000	0.000
171	A	431	GLY	0	0.055	0.017	44.150	0.001	0.001	0.000	0.000	0.000	0.000
172	A	432	ILE	0	-0.028	-0.020	42.757	0.002	0.002	0.000	0.000	0.000	0.000
173	A	433	VAL	0	-0.034	-0.001	39.304	0.003	0.003	0.000	0.000	0.000	0.000
174	A	434	PHE	0	0.007	-0.006	39.384	0.002	0.002	0.000	0.000	0.000	0.000
175	A	435	GLY	0	0.059	0.032	40.844	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	436	PRO	0	0.024	0.003	37.932	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	437	THR	0	-0.125	-0.063	35.733	0.003	0.003	0.000	0.000	0.000	0.000
178	A	438	LEU	0	-0.031	-0.004	36.696	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	439	LEU	0	-0.052	-0.027	39.341	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	440	ARG	1	0.821	0.920	32.434	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	441	ALA	0	0.072	0.033	37.793	0.003	0.003	0.000	0.000	0.000	0.000
182	A	442	GLU	-1	-0.867	-0.939	37.014	0.047	0.047	0.000	0.000	0.000	0.000
183	A	443	ASN	0	-0.013	-0.026	35.958	0.003	0.003	0.000	0.000	0.000	0.000
184	A	444	GLU	-1	-0.899	-0.926	38.522	0.040	0.040	0.000	0.000	0.000	0.000
185	A	445	THR	0	0.016	-0.001	40.857	0.000	0.000	0.000	0.000	0.000	0.000
186	A	446	GLY	0	0.004	0.006	43.068	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	447	ASN	0	-0.001	-0.002	44.690	0.003	0.003	0.000	0.000	0.000	0.000
188	A	448	MET	0	0.100	0.054	38.358	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	449	ALA	0	0.017	0.009	43.650	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	450	ILE	0	0.005	-0.003	46.004	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	451	HIS	1	0.833	0.920	42.971	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	452	MET	0	0.002	0.009	41.999	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	453	VAL	0	0.013	0.010	44.569	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	454	TYR	0	0.004	-0.016	47.206	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	455	GLN	0	0.018	-0.002	40.410	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	456	ASN	0	0.018	0.009	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	457	GLN	0	-0.010	-0.018	46.786	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	458	ILE	0	-0.020	0.000	47.123	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	459	ALA	0	-0.015	-0.002	45.124	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	460	GLU	-1	-0.813	-0.914	47.169	0.017	0.017	0.000	0.000	0.000	0.000
201	A	461	LEU	0	-0.032	0.015	50.334	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	462	MET	0	-0.043	-0.018	47.344	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	463	LEU	0	-0.025	0.002	47.810	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	464	SER	0	-0.065	-0.063	50.467	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	465	GLU	-1	-0.770	-0.873	54.117	0.006	0.006	0.000	0.000	0.000	0.000
206	A	466	TYR	0	-0.035	-0.009	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	467	SER	0	0.011	-0.016	53.429	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	468	LYS	1	0.814	0.890	56.534	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	469	ILE	0	-0.037	-0.013	51.925	0.000	0.000	0.000	0.000	0.000	0.000
210	A	470	PHE	0	0.004	-0.004	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	471	GLY	0	-0.006	0.025	53.491	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:261:MET)