FMO DATABASE

FMODB ID: QV1RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2731650.983486
FMO2-HF: Nuclear repulsion	2640070.552707
FMO2-HF: Total energy	-91580.430779
FMO2-MP2: Total energy	-91848.193419

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.
-4.772	-1.782	0.185	-1.487	-1.688	-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 : -0.038 / q_NPA : -0.034

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	-0.025	-0.016	2.940	-3.464	-0.705	0.184	-1.426	-1.517	-0.005
4	A	249	GLN	0	0.002	0.007	5.415	0.704	0.704	0.000	0.000	0.000	0.000
5	A	250	ALA	0	-0.004	0.004	9.073	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	251	ASN	0	0.010	-0.005	11.854	0.085	0.085	0.000	0.000	0.000	0.000
7	A	252	GLU	-1	-0.766	-0.881	6.993	-2.363	-2.363	0.000	0.000	0.000	0.000
8	A	253	ASP	-1	-0.776	-0.902	10.181	-0.343	-0.343	0.000	0.000	0.000	0.000
9	A	254	ILE	0	-0.025	-0.011	3.725	-0.186	0.045	0.001	-0.061	-0.171	0.000
10	A	255	VAL	0	-0.015	-0.014	7.134	0.402	0.402	0.000	0.000	0.000	0.000
11	A	256	VAL	0	-0.040	-0.017	6.646	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	257	SER	0	0.035	0.010	8.203	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	258	LYS	1	0.890	0.949	11.628	0.317	0.317	0.000	0.000	0.000	0.000
14	A	259	THR	0	0.022	0.025	14.503	0.030	0.030	0.000	0.000	0.000	0.000
15	A	260	SER	0	0.008	-0.015	18.232	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	261	LEU	0	0.027	0.007	21.350	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	262	TRP	0	0.027	0.028	18.668	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	263	LYS	1	0.967	0.975	13.940	0.339	0.339	0.000	0.000	0.000	0.000
19	A	264	GLU	-1	-0.798	-0.869	11.811	0.010	0.010	0.000	0.000	0.000	0.000
20	A	265	MET	0	-0.020	0.005	10.254	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	266	GLN	0	0.048	0.037	5.800	0.545	0.545	0.000	0.000	0.000	0.000
22	A	267	TYR	0	-0.030	-0.006	8.749	-0.256	-0.256	0.000	0.000	0.000	0.000
23	A	268	ASN	0	-0.045	-0.032	7.499	0.372	0.372	0.000	0.000	0.000	0.000
24	A	269	ARG	1	0.845	0.911	11.339	0.273	0.273	0.000	0.000	0.000	0.000
25	A	270	ASP	-1	-0.807	-0.895	14.878	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	271	ILE	0	-0.074	-0.044	17.066	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	272	THR	0	0.015	0.019	20.592	0.018	0.018	0.000	0.000	0.000	0.000
28	A	273	ILE	0	-0.016	0.026	23.336	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	274	ARG	1	0.895	0.952	26.324	0.051	0.051	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.021	0.019	29.987	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	276	LYS	1	0.939	0.976	32.582	0.023	0.023	0.000	0.000	0.000	0.000
32	A	277	PHE	0	0.019	0.000	36.231	0.000	0.000	0.000	0.000	0.000	0.000
33	A	278	ALA	0	-0.004	0.001	38.691	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	279	SER	0	-0.006	-0.037	41.686	0.001	0.001	0.000	0.000	0.000	0.000
35	A	280	SER	0	-0.064	-0.015	45.111	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	281	ILE	0	0.001	-0.006	47.975	0.001	0.001	0.000	0.000	0.000	0.000
37	A	282	VAL	0	0.010	0.018	51.236	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	283	LYS	1	0.865	0.922	54.353	0.005	0.005	0.000	0.000	0.000	0.000
39	A	284	SER	0	-0.019	-0.020	57.932	0.000	0.000	0.000	0.000	0.000	0.000
40	A	285	GLY	0	0.035	0.020	60.747	0.000	0.000	0.000	0.000	0.000	0.000
41	A	286	GLY	0	-0.011	-0.015	63.898	0.000	0.000	0.000	0.000	0.000	0.000
42	A	287	LEU	0	0.019	-0.004	66.662	0.000	0.000	0.000	0.000	0.000	0.000
43	A	288	GLY	0	0.030	0.033	63.657	0.000	0.000	0.000	0.000	0.000	0.000
44	A	289	TYR	0	0.079	0.031	63.326	0.000	0.000	0.000	0.000	0.000	0.000
45	A	290	LYS	1	0.810	0.899	61.418	0.000	0.000	0.000	0.000	0.000	0.000
46	A	291	TRP	0	0.037	0.020	55.268	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	292	SER	0	-0.009	-0.016	56.357	0.001	0.001	0.000	0.000	0.000	0.000
48	A	293	GLU	-1	-0.854	-0.884	49.500	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	294	ILE	0	-0.019	0.003	48.603	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	295	SER	0	-0.033	-0.057	46.381	0.001	0.001	0.000	0.000	0.000	0.000
51	A	296	PHE	0	0.038	0.012	41.087	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	297	LYS	1	0.917	0.970	41.784	0.012	0.012	0.000	0.000	0.000	0.000
53	A	298	PRO	0	0.001	-0.018	37.053	0.000	0.000	0.000	0.000	0.000	0.000
54	A	299	ALA	0	-0.023	0.002	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	300	ASN	0	-0.034	0.001	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	301	TYR	0	0.005	-0.012	32.058	0.002	0.002	0.000	0.000	0.000	0.000
57	A	302	GLN	0	0.046	0.035	31.621	0.000	0.000	0.000	0.000	0.000	0.000
58	A	303	TYR	0	-0.077	-0.084	26.509	0.004	0.004	0.000	0.000	0.000	0.000
59	A	304	THR	0	0.071	0.034	28.501	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	305	TYR	0	-0.050	-0.049	22.409	0.007	0.007	0.000	0.000	0.000	0.000
61	A	306	THR	0	0.018	0.013	23.369	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	307	ARG	1	0.825	0.918	18.061	0.185	0.185	0.000	0.000	0.000	0.000
63	A	308	ASP	-1	-0.845	-0.915	15.846	-0.325	-0.325	0.000	0.000	0.000	0.000
64	A	309	GLY	0	-0.045	-0.024	18.968	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	310	GLU	-1	-0.947	-0.965	20.217	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	311	GLU	-1	-0.969	-0.993	23.161	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	312	VAL	0	-0.031	0.001	21.868	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	313	THR	0	0.038	0.013	24.748	0.019	0.019	0.000	0.000	0.000	0.000
69	A	314	ALA	0	-0.046	-0.030	25.361	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	315	HIS	0	-0.030	-0.022	26.978	0.007	0.007	0.000	0.000	0.000	0.000
71	A	316	THR	0	-0.051	-0.040	27.651	0.001	0.001	0.000	0.000	0.000	0.000
72	A	317	THR	0	0.008	-0.029	29.884	0.000	0.000	0.000	0.000	0.000	0.000
73	A	318	CYS	0	-0.084	-0.015	31.603	0.005	0.005	0.000	0.000	0.000	0.000
74	A	319	SER	0	0.022	0.008	33.441	0.000	0.000	0.000	0.000	0.000	0.000
75	A	320	VAL	0	0.038	0.010	34.903	0.002	0.002	0.000	0.000	0.000	0.000
76	A	321	ASN	0	-0.034	-0.032	37.017	0.000	0.000	0.000	0.000	0.000	0.000
77	A	322	GLY	0	0.084	0.041	38.663	0.002	0.002	0.000	0.000	0.000	0.000
78	A	323	MET	0	-0.039	0.027	40.841	0.002	0.002	0.000	0.000	0.000	0.000
79	A	324	ASN	0	-0.044	-0.024	43.190	0.001	0.001	0.000	0.000	0.000	0.000
80	A	325	ASP	-1	-0.794	-0.886	46.372	0.004	0.004	0.000	0.000	0.000	0.000
81	A	326	PHE	0	-0.055	-0.023	47.935	0.001	0.001	0.000	0.000	0.000	0.000
82	A	327	ASN	0	-0.013	-0.016	52.191	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	328	PHE	0	-0.027	-0.016	55.507	0.001	0.001	0.000	0.000	0.000	0.000
84	A	329	ASN	0	0.084	0.027	58.341	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	330	GLY	0	-0.015	-0.022	61.923	0.000	0.000	0.000	0.000	0.000	0.000
86	A	331	GLY	0	0.014	0.021	64.397	0.000	0.000	0.000	0.000	0.000	0.000
87	A	332	SER	0	-0.028	-0.032	66.524	0.000	0.000	0.000	0.000	0.000	0.000
88	A	333	LEU	0	0.032	0.028	68.640	0.000	0.000	0.000	0.000	0.000	0.000
89	A	334	PRO	0	0.004	-0.008	68.662	0.000	0.000	0.000	0.000	0.000	0.000
90	A	335	THR	0	0.024	-0.008	68.038	0.000	0.000	0.000	0.000	0.000	0.000
91	A	336	ASP	-1	-0.855	-0.896	66.646	0.001	0.001	0.000	0.000	0.000	0.000
92	A	337	PHE	0	-0.012	-0.004	57.730	0.000	0.000	0.000	0.000	0.000	0.000
93	A	338	VAL	0	-0.041	-0.016	60.417	0.001	0.001	0.000	0.000	0.000	0.000
94	A	339	ILE	0	0.000	0.031	54.247	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	340	SER	0	-0.030	-0.027	57.115	0.001	0.001	0.000	0.000	0.000	0.000
96	A	341	ARG	1	0.841	0.897	48.125	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	342	TYR	0	-0.026	-0.011	49.555	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	343	GLU	-1	-0.745	-0.869	44.932	0.003	0.003	0.000	0.000	0.000	0.000
99	A	344	VAL	0	-0.042	-0.017	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	345	ILE	0	-0.022	0.011	38.162	0.001	0.001	0.000	0.000	0.000	0.000
101	A	346	LYS	1	0.953	0.945	41.127	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	347	GLU	-1	-0.789	-0.892	38.194	0.029	0.029	0.000	0.000	0.000	0.000
103	A	348	ASN	0	-0.048	-0.006	38.011	0.002	0.002	0.000	0.000	0.000	0.000
104	A	349	SER	0	-0.043	-0.034	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	350	TYR	0	-0.036	-0.023	32.152	0.005	0.005	0.000	0.000	0.000	0.000
106	A	351	VAL	0	0.017	0.015	32.747	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	352	TYR	0	-0.039	-0.039	30.038	0.007	0.007	0.000	0.000	0.000	0.000
108	A	353	VAL	0	0.017	0.007	28.329	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	354	ASP	-1	-0.776	-0.859	27.155	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	355	TYR	0	-0.017	-0.048	21.346	0.002	0.002	0.000	0.000	0.000	0.000
111	A	356	TRP	0	0.017	0.017	23.464	0.002	0.002	0.000	0.000	0.000	0.000
112	A	357	ASP	-1	-0.697	-0.808	20.813	-0.141	-0.141	0.000	0.000	0.000	0.000
113	A	358	ASP	-1	-0.836	-0.930	22.631	-0.139	-0.139	0.000	0.000	0.000	0.000
114	A	359	SER	0	-0.088	-0.054	18.139	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	360	GLN	0	-0.011	-0.042	15.932	0.042	0.042	0.000	0.000	0.000	0.000
116	A	361	ALA	0	0.030	0.008	15.171	0.010	0.010	0.000	0.000	0.000	0.000
117	A	362	PHE	0	-0.015	0.006	16.467	0.030	0.030	0.000	0.000	0.000	0.000
118	A	363	ARG	1	0.917	0.973	19.100	0.179	0.179	0.000	0.000	0.000	0.000
119	A	364	ASN	0	-0.049	-0.030	19.488	0.005	0.005	0.000	0.000	0.000	0.000
120	A	365	MET	0	0.003	0.016	17.330	0.009	0.009	0.000	0.000	0.000	0.000
121	A	366	VAL	0	0.022	0.012	20.184	0.012	0.012	0.000	0.000	0.000	0.000
122	A	367	TYR	0	-0.006	-0.005	19.218	0.017	0.017	0.000	0.000	0.000	0.000
123	A	368	VAL	0	0.013	0.005	15.582	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	369	ARG	1	0.852	0.918	11.301	-0.140	-0.140	0.000	0.000	0.000	0.000
125	A	370	SER	0	-0.015	-0.033	11.645	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	371	LEU	0	-0.002	0.014	13.117	0.043	0.043	0.000	0.000	0.000	0.000
127	A	372	ALA	0	-0.007	0.011	13.570	0.010	0.010	0.000	0.000	0.000	0.000
128	A	373	ALA	0	0.022	-0.007	15.533	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	374	ASN	0	-0.084	-0.034	17.074	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	375	LEU	0	-0.005	-0.005	18.696	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	376	ASN	0	0.013	0.022	22.074	0.017	0.017	0.000	0.000	0.000	0.000
132	A	377	SER	0	-0.050	-0.041	24.700	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	378	VAL	0	0.005	-0.003	28.272	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	379	ILE	0	0.014	0.012	31.277	0.002	0.002	0.000	0.000	0.000	0.000
135	A	380	CYS	0	-0.063	-0.018	35.017	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	381	THR	0	0.028	-0.001	37.407	0.002	0.002	0.000	0.000	0.000	0.000
137	A	382	GLY	0	-0.023	-0.009	41.061	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	383	GLY	0	-0.021	-0.013	44.193	0.000	0.000	0.000	0.000	0.000	0.000
139	A	384	ASP	-1	-0.885	-0.926	46.359	0.002	0.002	0.000	0.000	0.000	0.000
140	A	385	TYR	0	-0.007	-0.008	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	386	SER	0	-0.017	-0.008	51.926	0.001	0.001	0.000	0.000	0.000	0.000
142	A	387	PHE	0	-0.019	-0.015	53.532	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	388	ALA	0	0.019	-0.011	57.956	0.000	0.000	0.000	0.000	0.000	0.000
144	A	389	LEU	0	-0.046	-0.010	60.692	0.000	0.000	0.000	0.000	0.000	0.000
145	A	390	PRO	0	-0.033	-0.008	63.825	0.000	0.000	0.000	0.000	0.000	0.000
146	A	391	VAL	0	0.027	0.010	66.832	0.000	0.000	0.000	0.000	0.000	0.000
147	A	392	GLY	0	-0.003	0.008	67.723	0.000	0.000	0.000	0.000	0.000	0.000
148	A	393	GLN	0	-0.039	-0.031	64.408	0.000	0.000	0.000	0.000	0.000	0.000
149	A	394	TRP	0	0.065	0.029	59.013	0.000	0.000	0.000	0.000	0.000	0.000
150	A	395	PRO	0	-0.007	0.007	58.983	0.000	0.000	0.000	0.000	0.000	0.000
151	A	396	VAL	0	-0.001	0.002	53.985	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	397	MET	0	-0.034	-0.001	50.296	0.001	0.001	0.000	0.000	0.000	0.000
153	A	398	THR	0	-0.011	-0.030	50.244	0.000	0.000	0.000	0.000	0.000	0.000
154	A	399	GLY	0	0.078	0.042	47.249	0.001	0.001	0.000	0.000	0.000	0.000
155	A	400	GLY	0	-0.011	-0.009	45.099	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	401	ALA	0	0.001	-0.015	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	402	VAL	0	-0.019	0.010	36.825	0.001	0.001	0.000	0.000	0.000	0.000
158	A	403	SER	0	-0.005	-0.013	33.492	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	404	LEU	0	-0.023	-0.015	30.810	0.002	0.002	0.000	0.000	0.000	0.000
160	A	405	HIS	0	-0.004	0.002	28.598	0.005	0.005	0.000	0.000	0.000	0.000
161	A	406	SER	0	0.017	0.011	22.958	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	407	ALA	0	-0.001	-0.003	26.058	0.008	0.008	0.000	0.000	0.000	0.000
163	A	408	GLY	0	0.009	0.004	23.952	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	409	VAL	0	0.005	-0.007	20.705	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	410	THR	0	-0.026	-0.001	22.628	0.012	0.012	0.000	0.000	0.000	0.000
166	A	411	LEU	0	0.022	0.022	19.871	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	412	SER	0	-0.063	-0.037	23.761	0.002	0.002	0.000	0.000	0.000	0.000
168	A	413	THR	0	0.023	0.011	26.188	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	414	GLN	0	-0.014	0.028	27.256	0.008	0.008	0.000	0.000	0.000	0.000
170	A	415	PHE	0	-0.002	-0.023	30.718	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	416	THR	0	-0.031	-0.031	32.235	0.002	0.002	0.000	0.000	0.000	0.000
172	A	417	ASP	-1	-0.890	-0.949	35.026	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	418	PHE	0	-0.062	-0.021	35.140	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	419	VAL	0	0.011	0.012	29.552	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	420	SER	0	0.004	0.025	31.078	0.005	0.005	0.000	0.000	0.000	0.000
176	A	421	LEU	0	-0.011	-0.006	26.935	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	422	ASN	0	-0.011	0.009	22.963	0.015	0.015	0.000	0.000	0.000	0.000
178	A	423	SER	0	-0.008	-0.023	23.491	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	424	LEU	0	0.010	0.022	18.368	0.009	0.009	0.000	0.000	0.000	0.000
180	A	425	ARG	1	0.828	0.881	22.866	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	426	PHE	0	0.008	-0.003	20.673	0.013	0.013	0.000	0.000	0.000	0.000
182	A	427	ARG	1	0.906	0.964	25.808	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	428	PHE	0	-0.004	0.001	26.716	0.007	0.007	0.000	0.000	0.000	0.000
184	A	429	ARG	1	0.981	0.990	29.636	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	430	LEU	0	-0.024	-0.031	32.365	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	431	THR	0	-0.014	0.015	35.149	0.003	0.003	0.000	0.000	0.000	0.000
187	A	432	VAL	0	-0.073	-0.044	36.853	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	433	GLU	-1	-0.822	-0.899	36.675	0.027	0.027	0.000	0.000	0.000	0.000
189	A	434	GLU	-1	-0.868	-0.873	40.721	0.014	0.014	0.000	0.000	0.000	0.000
190	A	435	PRO	0	-0.029	-0.015	42.257	0.000	0.000	0.000	0.000	0.000	0.000
191	A	436	SER	0	0.019	0.002	45.419	0.000	0.000	0.000	0.000	0.000	0.000
192	A	437	PHE	0	-0.011	-0.032	46.967	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	438	SER	0	-0.087	-0.050	49.423	0.001	0.001	0.000	0.000	0.000	0.000
194	A	439	ILE	0	0.010	0.014	52.977	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	440	THR	0	0.034	0.042	55.694	0.000	0.000	0.000	0.000	0.000	0.000
196	A	441	ARG	1	0.929	0.946	58.266	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	442	THR	0	-0.006	-0.013	58.623	0.000	0.000	0.000	0.000	0.000	0.000
198	A	443	ARG	1	0.948	0.976	60.451	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	444	VAL	0	-0.010	0.000	54.356	0.001	0.001	0.000	0.000	0.000	0.000
200	A	445	SER	0	0.012	-0.020	54.028	0.000	0.000	0.000	0.000	0.000	0.000
201	A	446	ARG	1	0.952	0.982	49.714	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	447	LEU	0	0.014	0.038	49.674	0.001	0.001	0.000	0.000	0.000	0.000
203	A	448	TYR	0	-0.033	-0.058	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	449	GLY	0	0.031	0.004	42.669	0.000	0.000	0.000	0.000	0.000	0.000
205	A	450	LEU	0	-0.010	0.014	39.533	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	451	PRO	0	0.007	-0.007	43.040	0.000	0.000	0.000	0.000	0.000	0.000
207	A	452	ALA	0	0.027	0.025	44.505	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	453	ALA	0	-0.013	0.003	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	454	ASN	0	-0.008	-0.020	45.791	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	455	PRO	0	0.061	0.044	40.790	0.000	0.000	0.000	0.000	0.000	0.000
211	A	456	ASN	0	0.048	0.044	39.302	0.001	0.001	0.000	0.000	0.000	0.000
212	A	457	ASN	0	-0.015	-0.015	40.898	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	458	GLY	0	-0.001	0.008	43.024	0.000	0.000	0.000	0.000	0.000	0.000
214	A	459	LYS	1	0.918	0.978	37.028	0.001	0.001	0.000	0.000	0.000	0.000
215	A	460	GLU	-1	-0.896	-0.946	37.674	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	461	TYR	0	-0.042	-0.035	32.213	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	462	TYR	0	-0.050	-0.046	33.101	0.002	0.002	0.000	0.000	0.000	0.000
218	A	463	GLU	-1	-0.844	-0.931	27.919	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	464	VAL	0	-0.021	0.000	24.788	0.006	0.006	0.000	0.000	0.000	0.000
220	A	465	ALA	0	0.024	0.020	22.626	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	466	GLY	0	0.029	-0.009	20.153	0.017	0.017	0.000	0.000	0.000	0.000
222	A	467	ARG	1	0.940	0.984	14.016	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	468	PHE	0	-0.026	-0.008	14.922	0.041	0.041	0.000	0.000	0.000	0.000
224	A	469	SER	0	-0.014	0.004	9.381	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	470	LEU	0	0.011	0.005	11.527	0.049	0.049	0.000	0.000	0.000	0.000
226	A	471	ILE	0	-0.006	-0.002	8.943	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	472	SER	0	0.011	0.002	11.879	0.021	0.021	0.000	0.000	0.000	0.000
228	A	473	LEU	0	-0.003	0.012	14.221	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	474	VAL	0	-0.012	-0.011	15.717	0.011	0.011	0.000	0.000	0.000	0.000
230	A	475	PRO	0	0.016	-0.004	18.088	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	476	SER	0	-0.046	-0.030	18.321	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	477	ASN	0	-0.028	-0.002	19.348	-0.024	-0.024	0.000	0.000	0.000	0.000

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