FMO DATABASE

FMODB ID: 4J32N

Calculation Name: 2B4I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B4I

Chain ID: A

ChEMBL ID:

UniProt ID: P12473

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2731670.402228
FMO2-HF: Nuclear repulsion	2640088.854931
FMO2-HF: Total energy	-91581.547297
FMO2-MP2: Total energy	-91849.271122

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:246:MET)

Summations of interaction energy for fragment #1(A:246: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.
-7.012	-3.437	0.492	-1.911	-2.156	-0.005

Interaction energy analysis for fragmet #1(A:246:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.003

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	248	ALA	0	-0.032	-0.021	2.756	-3.717	-0.537	0.492	-1.820	-1.852	-0.005
4	A	249	GLN	0	-0.038	-0.021	5.011	0.822	0.949	-0.001	-0.005	-0.121	0.000
5	A	250	ALA	0	0.021	0.018	8.762	-0.252	-0.252	0.000	0.000	0.000	0.000
6	A	251	ASN	0	0.000	-0.020	11.792	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	252	GLU	-1	-0.701	-0.827	6.906	-3.690	-3.690	0.000	0.000	0.000	0.000
8	A	253	ASP	-1	-0.819	-0.887	10.212	-0.886	-0.886	0.000	0.000	0.000	0.000
9	A	254	ILE	0	-0.016	0.002	3.713	-0.101	0.167	0.001	-0.086	-0.183	0.000
10	A	255	VAL	0	-0.018	-0.018	7.197	0.260	0.260	0.000	0.000	0.000	0.000
11	A	256	VAL	0	-0.044	-0.019	6.302	-0.215	-0.215	0.000	0.000	0.000	0.000
12	A	257	SER	0	0.016	-0.014	8.151	0.281	0.281	0.000	0.000	0.000	0.000
13	A	258	LYS	1	0.908	0.955	11.675	0.108	0.108	0.000	0.000	0.000	0.000
14	A	259	THR	0	0.034	0.020	14.457	0.063	0.063	0.000	0.000	0.000	0.000
15	A	260	SER	0	0.006	-0.003	18.269	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	261	LEU	0	0.031	0.011	21.306	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	262	TRP	0	-0.006	0.019	18.829	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	263	LYS	1	0.871	0.934	13.814	0.417	0.417	0.000	0.000	0.000	0.000
19	A	264	GLU	-1	-0.786	-0.841	11.679	-0.165	-0.165	0.000	0.000	0.000	0.000
20	A	265	MET	0	0.003	0.008	10.176	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	266	GLN	0	0.007	0.008	5.394	-0.186	-0.186	0.000	0.000	0.000	0.000
22	A	267	TYR	0	-0.019	-0.002	8.372	-0.150	-0.150	0.000	0.000	0.000	0.000
23	A	268	ASN	0	-0.041	-0.017	6.507	0.508	0.508	0.000	0.000	0.000	0.000
24	A	269	ARG	1	0.805	0.856	10.867	0.889	0.889	0.000	0.000	0.000	0.000
25	A	270	ASP	-1	-0.759	-0.845	14.415	-0.563	-0.563	0.000	0.000	0.000	0.000
26	A	271	ILE	0	-0.052	-0.033	16.838	0.008	0.008	0.000	0.000	0.000	0.000
27	A	272	THR	0	0.025	0.021	20.215	0.025	0.025	0.000	0.000	0.000	0.000
28	A	273	ILE	0	-0.012	0.022	22.643	0.012	0.012	0.000	0.000	0.000	0.000
29	A	274	ARG	1	0.856	0.921	25.721	0.215	0.215	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.015	0.014	29.485	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	276	LYS	1	0.848	0.927	31.964	0.128	0.128	0.000	0.000	0.000	0.000
32	A	277	PHE	0	0.043	0.005	35.494	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	278	ALA	0	-0.001	0.007	38.055	0.001	0.001	0.000	0.000	0.000	0.000
34	A	279	SER	0	0.034	-0.006	41.086	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	280	SER	0	-0.045	-0.003	44.394	0.000	0.000	0.000	0.000	0.000	0.000
36	A	281	ILE	0	0.007	-0.006	47.376	0.001	0.001	0.000	0.000	0.000	0.000
37	A	282	VAL	0	-0.012	0.008	50.545	0.001	0.001	0.000	0.000	0.000	0.000
38	A	283	LYS	1	0.884	0.946	53.895	0.047	0.047	0.000	0.000	0.000	0.000
39	A	284	SER	0	-0.012	-0.014	57.474	0.000	0.000	0.000	0.000	0.000	0.000
40	A	285	GLY	0	0.042	0.019	60.259	0.000	0.000	0.000	0.000	0.000	0.000
41	A	286	GLY	0	-0.010	-0.007	63.423	0.000	0.000	0.000	0.000	0.000	0.000
42	A	287	LEU	0	0.004	-0.009	66.342	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	288	GLY	0	0.042	0.033	62.869	0.000	0.000	0.000	0.000	0.000	0.000
44	A	289	TYR	0	0.000	-0.015	62.304	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	290	LYS	1	0.789	0.899	60.739	0.035	0.035	0.000	0.000	0.000	0.000
46	A	291	TRP	0	0.043	0.029	54.294	0.000	0.000	0.000	0.000	0.000	0.000
47	A	292	SER	0	0.001	0.007	56.052	0.001	0.001	0.000	0.000	0.000	0.000
48	A	293	GLU	-1	-0.820	-0.886	48.952	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	294	ILE	0	-0.022	-0.007	48.293	0.000	0.000	0.000	0.000	0.000	0.000
50	A	295	SER	0	-0.009	-0.013	45.777	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	296	PHE	0	0.028	-0.007	40.147	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	297	LYS	1	0.852	0.930	41.184	0.086	0.086	0.000	0.000	0.000	0.000
53	A	298	PRO	0	-0.015	-0.020	36.415	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	299	ALA	0	-0.022	-0.002	36.087	0.005	0.005	0.000	0.000	0.000	0.000
55	A	300	ASN	0	-0.007	0.007	33.794	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	301	TYR	0	-0.044	-0.051	31.925	0.005	0.005	0.000	0.000	0.000	0.000
57	A	302	GLN	0	0.014	0.014	30.763	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	303	TYR	0	-0.069	-0.044	26.118	0.012	0.012	0.000	0.000	0.000	0.000
59	A	304	THR	0	0.008	-0.018	28.160	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	305	TYR	0	-0.034	-0.046	21.677	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	306	THR	0	0.034	0.021	23.010	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	307	ARG	1	0.776	0.872	18.102	0.477	0.477	0.000	0.000	0.000	0.000
63	A	308	ASP	-1	-0.852	-0.923	14.888	-0.656	-0.656	0.000	0.000	0.000	0.000
64	A	309	GLY	0	-0.014	0.001	18.256	0.010	0.010	0.000	0.000	0.000	0.000
65	A	310	GLU	-1	-0.953	-0.960	19.831	-0.372	-0.372	0.000	0.000	0.000	0.000
66	A	311	GLU	-1	-0.912	-0.944	22.545	-0.199	-0.199	0.000	0.000	0.000	0.000
67	A	312	VAL	0	-0.040	-0.013	21.443	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	313	THR	0	-0.001	-0.022	24.546	0.027	0.027	0.000	0.000	0.000	0.000
69	A	314	ALA	0	-0.029	-0.021	24.923	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	315	HIS	0	-0.022	-0.025	26.487	0.031	0.031	0.000	0.000	0.000	0.000
71	A	316	THR	0	-0.050	-0.038	26.864	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	317	THR	0	0.006	-0.022	29.123	0.017	0.017	0.000	0.000	0.000	0.000
73	A	318	CYS	0	-0.067	0.002	30.935	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	319	SER	0	0.010	-0.004	32.710	0.009	0.009	0.000	0.000	0.000	0.000
75	A	320	VAL	0	0.035	0.007	34.095	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	321	ASN	0	-0.021	-0.025	36.122	0.006	0.006	0.000	0.000	0.000	0.000
77	A	322	GLY	0	0.079	0.041	37.596	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	323	MET	0	-0.024	0.026	39.831	0.000	0.000	0.000	0.000	0.000	0.000
79	A	324	ASN	0	-0.020	0.011	42.129	0.006	0.006	0.000	0.000	0.000	0.000
80	A	325	ASP	-1	-0.790	-0.885	45.398	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	326	PHE	0	-0.050	-0.022	47.046	0.002	0.002	0.000	0.000	0.000	0.000
82	A	327	ASN	0	-0.006	-0.006	51.412	0.001	0.001	0.000	0.000	0.000	0.000
83	A	328	PHE	0	-0.002	-0.011	54.771	0.000	0.000	0.000	0.000	0.000	0.000
84	A	329	ASN	0	0.059	0.023	57.629	0.000	0.000	0.000	0.000	0.000	0.000
85	A	330	GLY	0	0.027	0.013	61.310	0.001	0.001	0.000	0.000	0.000	0.000
86	A	331	GLY	0	0.024	0.022	64.090	0.001	0.001	0.000	0.000	0.000	0.000
87	A	332	SER	0	0.010	-0.009	65.707	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	333	LEU	0	0.026	0.029	67.854	0.000	0.000	0.000	0.000	0.000	0.000
89	A	334	PRO	0	-0.005	-0.023	68.018	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	335	THR	0	0.025	0.001	67.619	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	336	ASP	-1	-0.858	-0.902	66.424	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	337	PHE	0	0.021	0.011	57.085	0.000	0.000	0.000	0.000	0.000	0.000
93	A	338	VAL	0	-0.047	-0.025	59.562	0.001	0.001	0.000	0.000	0.000	0.000
94	A	339	ILE	0	-0.035	-0.006	53.490	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	340	SER	0	-0.022	-0.035	56.178	0.001	0.001	0.000	0.000	0.000	0.000
96	A	341	ARG	1	0.783	0.861	46.645	0.062	0.062	0.000	0.000	0.000	0.000
97	A	342	TYR	0	-0.025	-0.022	49.030	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	343	GLU	-1	-0.726	-0.842	44.079	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	344	VAL	0	-0.059	-0.025	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	345	ILE	0	-0.027	0.011	37.377	0.001	0.001	0.000	0.000	0.000	0.000
101	A	346	LYS	1	0.937	0.942	40.060	0.060	0.060	0.000	0.000	0.000	0.000
102	A	347	GLU	-1	-0.780	-0.892	37.421	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	348	ASN	0	-0.060	-0.021	37.284	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	349	SER	0	-0.048	-0.040	37.759	0.002	0.002	0.000	0.000	0.000	0.000
105	A	350	TYR	0	-0.036	-0.018	31.157	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	351	VAL	0	0.011	0.003	31.989	0.004	0.004	0.000	0.000	0.000	0.000
107	A	352	TYR	0	-0.030	-0.024	29.023	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	353	VAL	0	0.011	-0.004	27.574	0.008	0.008	0.000	0.000	0.000	0.000
109	A	354	ASP	-1	-0.753	-0.807	26.356	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	355	TYR	0	-0.012	-0.041	20.755	0.015	0.015	0.000	0.000	0.000	0.000
111	A	356	TRP	0	0.032	0.023	22.909	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	357	ASP	-1	-0.715	-0.808	20.262	-0.449	-0.449	0.000	0.000	0.000	0.000
113	A	358	ASP	-1	-0.764	-0.871	22.151	-0.319	-0.319	0.000	0.000	0.000	0.000
114	A	359	SER	0	-0.012	-0.008	18.262	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	360	GLN	0	0.007	-0.027	15.344	0.067	0.067	0.000	0.000	0.000	0.000
116	A	361	ALA	0	0.020	0.013	15.096	0.021	0.021	0.000	0.000	0.000	0.000
117	A	362	PHE	0	0.021	0.018	16.230	0.022	0.022	0.000	0.000	0.000	0.000
118	A	363	ARG	1	0.841	0.931	19.070	0.375	0.375	0.000	0.000	0.000	0.000
119	A	364	ASN	0	-0.012	-0.024	19.114	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	365	MET	0	-0.003	0.022	16.940	0.017	0.017	0.000	0.000	0.000	0.000
121	A	366	VAL	0	0.012	0.004	19.642	0.020	0.020	0.000	0.000	0.000	0.000
122	A	367	TYR	0	-0.019	-0.007	19.127	0.027	0.027	0.000	0.000	0.000	0.000
123	A	368	VAL	0	-0.001	0.001	14.873	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	369	ARG	1	0.865	0.910	10.883	0.175	0.175	0.000	0.000	0.000	0.000
125	A	370	SER	0	-0.007	-0.027	10.464	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	371	LEU	0	0.005	0.016	11.957	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	372	ALA	0	-0.005	0.009	12.806	0.072	0.072	0.000	0.000	0.000	0.000
128	A	373	ALA	0	0.015	-0.009	14.431	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	374	ASN	0	-0.045	-0.011	16.668	0.020	0.020	0.000	0.000	0.000	0.000
130	A	375	LEU	0	0.009	0.007	18.474	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	376	ASN	0	-0.015	0.003	21.824	0.011	0.011	0.000	0.000	0.000	0.000
132	A	377	SER	0	-0.033	-0.024	24.765	0.005	0.005	0.000	0.000	0.000	0.000
133	A	378	VAL	0	0.003	-0.002	28.282	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	379	ILE	0	0.010	0.007	31.256	0.005	0.005	0.000	0.000	0.000	0.000
135	A	380	CYS	0	-0.067	-0.017	35.058	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	381	THR	0	0.008	-0.015	37.223	0.004	0.004	0.000	0.000	0.000	0.000
137	A	382	GLY	0	0.041	0.020	40.953	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	383	GLY	0	-0.016	-0.010	44.172	0.000	0.000	0.000	0.000	0.000	0.000
139	A	384	ASP	-1	-0.857	-0.909	46.568	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	385	TYR	0	-0.001	0.003	49.857	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	386	SER	0	-0.008	-0.002	51.804	0.003	0.003	0.000	0.000	0.000	0.000
142	A	387	PHE	0	-0.004	-0.019	53.168	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	388	ALA	0	0.019	-0.004	57.563	0.002	0.002	0.000	0.000	0.000	0.000
144	A	389	LEU	0	-0.032	-0.010	60.016	0.000	0.000	0.000	0.000	0.000	0.000
145	A	390	PRO	0	-0.017	0.008	63.356	0.000	0.000	0.000	0.000	0.000	0.000
146	A	391	VAL	0	0.045	0.014	66.339	0.001	0.001	0.000	0.000	0.000	0.000
147	A	392	GLY	0	0.021	0.016	67.531	0.000	0.000	0.000	0.000	0.000	0.000
148	A	393	GLN	0	-0.006	-0.018	64.614	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	394	TRP	0	0.043	0.028	59.331	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	395	PRO	0	0.021	0.033	58.727	0.000	0.000	0.000	0.000	0.000	0.000
151	A	396	VAL	0	-0.005	0.008	53.681	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	397	MET	0	-0.014	0.006	50.007	0.000	0.000	0.000	0.000	0.000	0.000
153	A	398	THR	0	-0.005	-0.028	49.913	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	399	GLY	0	0.056	0.031	47.336	0.002	0.002	0.000	0.000	0.000	0.000
155	A	400	GLY	0	-0.013	-0.015	45.042	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	401	ALA	0	-0.007	0.002	40.539	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	402	VAL	0	-0.013	-0.005	36.713	0.004	0.004	0.000	0.000	0.000	0.000
158	A	403	SER	0	0.012	-0.013	33.480	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	404	LEU	0	-0.017	-0.005	30.390	0.003	0.003	0.000	0.000	0.000	0.000
160	A	405	HIS	0	-0.015	-0.021	28.445	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	406	SER	0	0.006	0.005	22.367	0.007	0.007	0.000	0.000	0.000	0.000
162	A	407	ALA	0	0.030	0.009	25.604	0.009	0.009	0.000	0.000	0.000	0.000
163	A	408	GLY	0	0.003	0.004	23.250	0.016	0.016	0.000	0.000	0.000	0.000
164	A	409	VAL	0	0.000	0.001	19.574	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	410	THR	0	-0.024	0.000	21.881	0.010	0.010	0.000	0.000	0.000	0.000
166	A	411	LEU	0	0.037	0.023	18.986	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	412	SER	0	-0.069	-0.061	22.862	0.017	0.017	0.000	0.000	0.000	0.000
168	A	413	THR	0	-0.013	-0.018	25.530	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	414	GLN	0	0.001	0.022	26.700	0.025	0.025	0.000	0.000	0.000	0.000
170	A	415	PHE	0	-0.007	-0.015	30.218	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	416	THR	0	-0.006	-0.011	31.908	0.008	0.008	0.000	0.000	0.000	0.000
172	A	417	ASP	-1	-0.918	-0.964	34.623	-0.109	-0.109	0.000	0.000	0.000	0.000
173	A	418	PHE	0	-0.069	-0.022	34.839	0.005	0.005	0.000	0.000	0.000	0.000
174	A	419	VAL	0	0.002	0.004	29.653	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	420	SER	0	0.028	0.022	30.541	0.002	0.002	0.000	0.000	0.000	0.000
176	A	421	LEU	0	-0.001	0.012	26.674	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	422	ASN	0	-0.017	-0.007	22.780	0.022	0.022	0.000	0.000	0.000	0.000
178	A	423	SER	0	-0.026	-0.018	23.224	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	424	LEU	0	0.006	0.013	17.595	0.003	0.003	0.000	0.000	0.000	0.000
180	A	425	ARG	1	0.821	0.873	22.165	0.164	0.164	0.000	0.000	0.000	0.000
181	A	426	PHE	0	0.027	0.007	19.599	0.001	0.001	0.000	0.000	0.000	0.000
182	A	427	ARG	1	0.857	0.929	24.714	0.136	0.136	0.000	0.000	0.000	0.000
183	A	428	PHE	0	0.011	0.002	26.032	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	429	ARG	1	0.915	0.955	29.232	0.108	0.108	0.000	0.000	0.000	0.000
185	A	430	LEU	0	0.001	-0.017	31.822	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	431	THR	0	-0.009	0.002	34.683	0.002	0.002	0.000	0.000	0.000	0.000
187	A	432	VAL	0	-0.053	-0.018	36.604	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	433	GLU	-1	-0.817	-0.872	36.738	-0.083	-0.083	0.000	0.000	0.000	0.000
189	A	434	GLU	-1	-0.779	-0.841	40.932	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	435	PRO	0	-0.031	-0.013	42.504	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	436	SER	0	0.016	0.007	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	437	PHE	0	-0.024	-0.017	46.734	0.000	0.000	0.000	0.000	0.000	0.000
193	A	438	SER	0	-0.070	-0.036	48.969	0.003	0.003	0.000	0.000	0.000	0.000
194	A	439	ILE	0	-0.015	-0.009	52.470	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	440	THR	0	0.053	0.042	55.246	0.003	0.003	0.000	0.000	0.000	0.000
196	A	441	ARG	1	0.851	0.900	57.821	0.040	0.040	0.000	0.000	0.000	0.000
197	A	442	THR	0	-0.034	-0.019	58.079	0.001	0.001	0.000	0.000	0.000	0.000
198	A	443	ARG	1	0.899	0.937	59.949	0.035	0.035	0.000	0.000	0.000	0.000
199	A	444	VAL	0	-0.013	0.011	53.724	0.000	0.000	0.000	0.000	0.000	0.000
200	A	445	SER	0	0.004	-0.017	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	446	ARG	1	0.864	0.896	48.724	0.049	0.049	0.000	0.000	0.000	0.000
202	A	447	LEU	0	0.013	0.043	49.459	0.000	0.000	0.000	0.000	0.000	0.000
203	A	448	TYR	0	-0.004	-0.037	44.324	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	449	GLY	0	0.029	-0.005	42.053	0.001	0.001	0.000	0.000	0.000	0.000
205	A	450	LEU	0	-0.032	0.003	38.864	0.001	0.001	0.000	0.000	0.000	0.000
206	A	451	PRO	0	0.011	-0.013	42.435	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	452	ALA	0	0.029	0.025	43.943	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	453	ALA	0	-0.017	-0.002	44.993	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	454	ASN	0	-0.044	-0.037	45.152	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	455	PRO	0	0.054	0.035	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	456	ASN	0	0.047	0.023	38.863	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	457	ASN	0	-0.048	-0.019	40.514	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	458	GLY	0	0.042	0.015	42.349	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	459	LYS	1	0.811	0.930	37.185	0.100	0.100	0.000	0.000	0.000	0.000
215	A	460	GLU	-1	-0.752	-0.858	37.217	-0.119	-0.119	0.000	0.000	0.000	0.000
216	A	461	TYR	0	-0.046	-0.025	32.013	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	462	TYR	0	0.005	-0.005	32.895	0.006	0.006	0.000	0.000	0.000	0.000
218	A	463	GLU	-1	-0.816	-0.909	27.820	-0.208	-0.208	0.000	0.000	0.000	0.000
219	A	464	VAL	0	-0.043	-0.018	24.382	0.009	0.009	0.000	0.000	0.000	0.000
220	A	465	ALA	0	0.043	0.030	22.859	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	466	GLY	0	0.006	-0.013	20.255	0.025	0.025	0.000	0.000	0.000	0.000
222	A	467	ARG	1	0.821	0.890	14.108	0.465	0.465	0.000	0.000	0.000	0.000
223	A	468	PHE	0	-0.021	-0.015	13.971	0.066	0.066	0.000	0.000	0.000	0.000
224	A	469	SER	0	-0.007	-0.009	8.698	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	470	LEU	0	0.014	0.015	10.779	0.176	0.176	0.000	0.000	0.000	0.000
226	A	471	ILE	0	0.001	0.007	7.867	-0.204	-0.204	0.000	0.000	0.000	0.000
227	A	472	SER	0	0.046	0.020	11.195	0.140	0.140	0.000	0.000	0.000	0.000
228	A	473	LEU	0	-0.029	-0.003	14.001	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	474	VAL	0	-0.004	-0.011	15.585	0.021	0.021	0.000	0.000	0.000	0.000
230	A	475	PRO	0	0.050	0.018	18.023	0.006	0.006	0.000	0.000	0.000	0.000
231	A	476	SER	0	-0.054	-0.052	17.918	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	477	ASN	0	0.017	0.026	18.970	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:246:MET)