FMO DATABASE

FMODB ID: 89MMY

Calculation Name: 4BJI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BJI

Chain ID: A

ChEMBL ID:

UniProt ID: O14229

Base Structure: X-ray

Registration Date: 2023-09-23

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2397871.760988
FMO2-HF: Nuclear repulsion	2316177.015026
FMO2-HF: Total energy	-81694.745961
FMO2-MP2: Total energy	-81934.119682

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:190:ARG)

Summations of interaction energy for fragment #1(A:190:ARG)

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.
117.064	124.174	4.758	-3.923	-7.945	-0.024

Interaction energy analysis for fragmet #1(A:190:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.978 / q_NPA : 0.990

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	192	TRP	0	0.008	-0.009	2.456	-10.206	-3.417	4.756	-3.849	-7.696	-0.024
4	A	193	ILE	0	0.032	0.027	4.068	2.986	3.206	0.003	-0.060	-0.164	0.000
5	A	194	ILE	0	0.031	0.026	7.325	-1.858	-1.858	0.000	0.000	0.000	0.000
6	A	195	THR	0	-0.024	-0.011	9.617	1.203	1.203	0.000	0.000	0.000	0.000
7	A	196	THR	0	0.045	0.027	11.987	0.084	0.084	0.000	0.000	0.000	0.000
8	A	197	ASN	0	0.029	0.018	15.743	0.499	0.499	0.000	0.000	0.000	0.000
9	A	198	MET	0	0.032	0.010	18.915	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	199	GLY	0	0.011	0.026	21.839	0.536	0.536	0.000	0.000	0.000	0.000
11	A	200	VAL	0	-0.052	-0.012	17.846	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	201	GLU	-1	-0.841	-0.889	20.619	-11.970	-11.970	0.000	0.000	0.000	0.000
13	A	202	SER	0	-0.014	-0.033	21.650	0.601	0.601	0.000	0.000	0.000	0.000
14	A	203	VAL	0	-0.070	-0.026	18.926	-0.725	-0.725	0.000	0.000	0.000	0.000
15	A	204	PRO	0	0.010	-0.005	14.479	0.103	0.103	0.000	0.000	0.000	0.000
16	A	205	THR	0	0.040	0.012	16.661	0.191	0.191	0.000	0.000	0.000	0.000
17	A	206	CYS	0	-0.025	-0.011	14.329	0.654	0.654	0.000	0.000	0.000	0.000
18	A	207	ARG	1	0.767	0.857	11.351	19.129	19.129	0.000	0.000	0.000	0.000
19	A	208	HIS	0	0.047	0.018	6.815	0.786	0.786	0.000	0.000	0.000	0.000
20	A	209	SER	0	0.046	0.018	9.678	-0.960	-0.960	0.000	0.000	0.000	0.000
21	A	210	LYS	1	0.933	0.967	5.776	38.006	38.006	0.000	0.000	0.000	0.000
22	A	211	LEU	0	-0.072	-0.009	6.447	-2.412	-2.412	0.000	0.000	0.000	0.000
23	A	212	GLY	0	0.085	0.050	8.615	2.253	2.253	0.000	0.000	0.000	0.000
24	A	213	GLU	-1	-0.769	-0.851	11.254	-18.379	-18.379	0.000	0.000	0.000	0.000
25	A	214	PRO	0	-0.015	0.016	11.397	-1.051	-1.051	0.000	0.000	0.000	0.000
26	A	215	SER	0	0.032	0.010	11.975	1.153	1.153	0.000	0.000	0.000	0.000
27	A	216	LYS	1	1.023	0.989	13.906	12.364	12.364	0.000	0.000	0.000	0.000
28	A	217	THR	0	0.036	0.024	14.295	0.277	0.277	0.000	0.000	0.000	0.000
29	A	218	ILE	0	-0.028	-0.007	10.391	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	219	GLN	0	-0.021	-0.027	13.733	-0.300	-0.300	0.000	0.000	0.000	0.000
31	A	220	GLU	-1	-0.858	-0.900	16.592	-12.388	-12.388	0.000	0.000	0.000	0.000
32	A	221	VAL	0	0.007	-0.004	15.123	0.307	0.307	0.000	0.000	0.000	0.000
33	A	222	ILE	0	-0.027	-0.009	13.178	0.161	0.161	0.000	0.000	0.000	0.000
34	A	223	GLU	-1	-0.794	-0.876	17.119	-12.892	-12.892	0.000	0.000	0.000	0.000
35	A	224	ALA	0	0.009	0.008	20.068	0.493	0.493	0.000	0.000	0.000	0.000
36	A	225	LEU	0	-0.025	-0.018	15.374	0.236	0.236	0.000	0.000	0.000	0.000
37	A	226	LYS	1	0.858	0.921	19.668	13.563	13.563	0.000	0.000	0.000	0.000
38	A	227	PRO	0	0.034	0.015	21.960	0.295	0.295	0.000	0.000	0.000	0.000
39	A	228	LEU	0	-0.048	-0.024	21.290	0.431	0.431	0.000	0.000	0.000	0.000
40	A	229	PHE	0	0.004	-0.009	16.794	0.053	0.053	0.000	0.000	0.000	0.000
41	A	230	GLU	-1	-0.843	-0.910	22.624	-10.878	-10.878	0.000	0.000	0.000	0.000
42	A	231	LYS	1	0.897	0.969	26.065	10.409	10.409	0.000	0.000	0.000	0.000
43	A	232	ARG	1	0.773	0.849	23.889	11.485	11.485	0.000	0.000	0.000	0.000
44	A	233	PRO	0	0.018	0.025	23.021	-0.494	-0.494	0.000	0.000	0.000	0.000
45	A	234	VAL	0	0.012	-0.001	20.826	-0.625	-0.625	0.000	0.000	0.000	0.000
46	A	235	TRP	0	0.015	0.009	19.166	0.534	0.534	0.000	0.000	0.000	0.000
47	A	236	THR	0	0.051	0.039	18.257	-0.826	-0.826	0.000	0.000	0.000	0.000
48	A	237	ARG	1	0.899	0.938	12.800	17.786	17.786	0.000	0.000	0.000	0.000
49	A	238	ARG	1	0.861	0.929	16.573	13.013	13.013	0.000	0.000	0.000	0.000
50	A	239	ALA	0	0.080	0.034	19.664	0.351	0.351	0.000	0.000	0.000	0.000
51	A	240	LEU	0	0.033	0.029	17.337	0.252	0.252	0.000	0.000	0.000	0.000
52	A	241	LEU	0	-0.091	-0.042	16.263	0.104	0.104	0.000	0.000	0.000	0.000
53	A	242	ASN	0	-0.062	-0.035	19.748	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	243	HIS	0	-0.056	-0.034	22.543	0.808	0.808	0.000	0.000	0.000	0.000
55	A	244	LEU	0	-0.022	-0.007	18.365	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	245	ASP	-1	-0.746	-0.835	21.211	-11.516	-11.516	0.000	0.000	0.000	0.000
57	A	246	PRO	0	0.019	0.008	20.173	-0.651	-0.651	0.000	0.000	0.000	0.000
58	A	247	SER	0	-0.045	-0.031	19.024	-0.761	-0.761	0.000	0.000	0.000	0.000
59	A	248	TYR	0	-0.024	-0.054	16.188	-0.938	-0.938	0.000	0.000	0.000	0.000
60	A	249	THR	0	-0.047	-0.039	14.953	-0.986	-0.986	0.000	0.000	0.000	0.000
61	A	250	HIS	0	-0.008	-0.026	11.259	-1.340	-1.340	0.000	0.000	0.000	0.000
62	A	251	TYR	0	0.078	0.037	10.330	-2.026	-2.026	0.000	0.000	0.000	0.000
63	A	252	LEU	0	0.039	0.021	11.168	-1.297	-1.297	0.000	0.000	0.000	0.000
64	A	253	LYS	1	0.889	0.954	6.676	25.625	25.625	0.000	0.000	0.000	0.000
65	A	254	PHE	0	-0.002	-0.015	4.186	-2.249	-2.148	-0.001	-0.014	-0.085	0.000
66	A	255	ALA	0	0.032	0.026	8.604	-0.258	-0.258	0.000	0.000	0.000	0.000
67	A	256	LEU	0	0.016	0.006	11.466	0.202	0.202	0.000	0.000	0.000	0.000
68	A	257	PRO	0	0.000	0.001	7.617	0.931	0.931	0.000	0.000	0.000	0.000
69	A	258	TYR	0	-0.029	-0.039	9.511	-0.387	-0.387	0.000	0.000	0.000	0.000
70	A	259	LEU	0	-0.068	-0.023	12.687	1.043	1.043	0.000	0.000	0.000	0.000
71	A	260	SER	0	-0.040	-0.025	13.583	0.909	0.909	0.000	0.000	0.000	0.000
72	A	261	TYR	0	-0.013	-0.024	12.450	-1.632	-1.632	0.000	0.000	0.000	0.000
73	A	262	LEU	0	-0.041	-0.024	10.802	0.819	0.819	0.000	0.000	0.000	0.000
74	A	263	TRP	0	0.016	0.016	13.832	-0.847	-0.847	0.000	0.000	0.000	0.000
75	A	264	THR	0	-0.009	-0.030	13.555	0.260	0.260	0.000	0.000	0.000	0.000
76	A	265	SER	0	-0.045	-0.038	16.263	0.496	0.496	0.000	0.000	0.000	0.000
77	A	266	GLY	0	0.046	0.031	20.003	0.004	0.004	0.000	0.000	0.000	0.000
78	A	267	PRO	0	-0.016	-0.004	23.292	-0.266	-0.266	0.000	0.000	0.000	0.000
79	A	268	PHE	0	0.061	0.027	21.591	0.295	0.295	0.000	0.000	0.000	0.000
80	A	269	ARG	1	0.766	0.893	18.257	14.002	14.002	0.000	0.000	0.000	0.000
81	A	270	ASP	-1	-0.820	-0.887	16.216	-15.317	-15.317	0.000	0.000	0.000	0.000
82	A	271	THR	0	-0.068	-0.057	17.274	0.159	0.159	0.000	0.000	0.000	0.000
83	A	272	TYR	0	-0.005	-0.012	10.474	-0.460	-0.460	0.000	0.000	0.000	0.000
84	A	273	THR	0	0.006	0.004	16.287	1.162	1.162	0.000	0.000	0.000	0.000
85	A	274	ARG	1	0.836	0.907	17.016	10.737	10.737	0.000	0.000	0.000	0.000
86	A	275	PHE	0	0.000	-0.009	12.365	0.321	0.321	0.000	0.000	0.000	0.000
87	A	276	GLY	0	0.003	0.003	18.351	0.578	0.578	0.000	0.000	0.000	0.000
88	A	277	TYR	0	-0.049	-0.041	21.466	0.343	0.343	0.000	0.000	0.000	0.000
89	A	278	ASP	-1	-0.705	-0.834	21.524	-12.796	-12.796	0.000	0.000	0.000	0.000
90	A	279	PRO	0	0.021	0.017	22.392	0.488	0.488	0.000	0.000	0.000	0.000
91	A	280	ARG	1	0.748	0.813	23.001	12.910	12.910	0.000	0.000	0.000	0.000
92	A	281	LYS	1	0.848	0.917	25.525	11.645	11.645	0.000	0.000	0.000	0.000
93	A	282	ASP	-1	-0.754	-0.835	28.452	-9.379	-9.379	0.000	0.000	0.000	0.000
94	A	283	SER	0	0.063	0.026	29.934	-0.145	-0.145	0.000	0.000	0.000	0.000
95	A	284	ASN	0	-0.053	-0.040	31.342	0.248	0.248	0.000	0.000	0.000	0.000
96	A	285	ALA	0	-0.012	0.005	26.801	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	286	ALA	0	0.035	0.018	28.369	-0.267	-0.267	0.000	0.000	0.000	0.000
98	A	287	ALA	0	0.010	0.020	30.630	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	288	TYR	0	0.002	-0.016	25.183	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	289	GLN	0	0.012	0.014	25.007	-0.306	-0.306	0.000	0.000	0.000	0.000
101	A	290	ALA	0	-0.022	-0.016	22.774	0.177	0.177	0.000	0.000	0.000	0.000
102	A	291	LEU	0	-0.005	0.010	24.733	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	292	PHE	0	0.020	-0.003	21.618	-0.182	-0.182	0.000	0.000	0.000	0.000
104	A	293	PHE	0	0.006	-0.002	24.422	0.318	0.318	0.000	0.000	0.000	0.000
105	A	294	LYS	1	0.942	0.976	24.683	11.346	11.346	0.000	0.000	0.000	0.000
106	A	295	LEU	0	0.028	0.013	26.066	0.277	0.277	0.000	0.000	0.000	0.000
107	A	296	LYS	1	0.870	0.901	26.542	8.852	8.852	0.000	0.000	0.000	0.000
108	A	297	LEU	0	0.036	0.059	22.064	0.208	0.208	0.000	0.000	0.000	0.000
109	A	298	ASN	0	-0.040	-0.031	25.640	-0.258	-0.258	0.000	0.000	0.000	0.000
110	A	299	GLY	0	0.056	0.026	27.067	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	300	LYS	1	0.954	0.968	27.719	9.183	9.183	0.000	0.000	0.000	0.000
112	A	301	HIS	0	0.015	0.025	29.779	0.302	0.302	0.000	0.000	0.000	0.000
113	A	302	LYS	1	0.918	0.949	29.050	8.949	8.949	0.000	0.000	0.000	0.000
114	A	303	GLY	0	0.066	0.039	28.870	0.293	0.293	0.000	0.000	0.000	0.000
115	A	304	THR	0	0.029	0.044	28.380	-0.422	-0.422	0.000	0.000	0.000	0.000
116	A	305	LYS	1	0.976	0.995	23.160	11.123	11.123	0.000	0.000	0.000	0.000
117	A	306	THR	0	0.028	0.020	24.809	-0.434	-0.434	0.000	0.000	0.000	0.000
118	A	307	HIS	0	0.046	0.030	24.080	-0.453	-0.453	0.000	0.000	0.000	0.000
119	A	308	VAL	0	-0.024	0.001	25.801	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	309	PHE	0	-0.012	-0.008	29.531	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	310	ASP	-1	-0.760	-0.876	31.582	-8.130	-8.130	0.000	0.000	0.000	0.000
122	A	311	GLY	0	0.010	0.009	34.666	0.225	0.225	0.000	0.000	0.000	0.000
123	A	312	LYS	1	0.901	0.942	36.195	7.707	7.707	0.000	0.000	0.000	0.000
124	A	313	THR	0	-0.046	-0.054	33.004	0.086	0.086	0.000	0.000	0.000	0.000
125	A	314	LEU	0	0.018	0.010	33.807	-0.227	-0.227	0.000	0.000	0.000	0.000
126	A	315	PHE	0	-0.018	0.009	31.356	-0.203	-0.203	0.000	0.000	0.000	0.000
127	A	316	PRO	0	0.021	0.015	28.643	-0.287	-0.287	0.000	0.000	0.000	0.000
128	A	317	THR	0	-0.046	-0.047	24.017	-0.311	-0.311	0.000	0.000	0.000	0.000
129	A	318	ASN	0	-0.033	-0.025	22.695	-0.893	-0.893	0.000	0.000	0.000	0.000
130	A	319	ARG	1	0.792	0.859	22.338	11.174	11.174	0.000	0.000	0.000	0.000
131	A	320	VAL	0	0.000	0.000	19.983	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	321	TYR	0	0.000	0.022	23.057	-0.158	-0.158	0.000	0.000	0.000	0.000
133	A	322	GLN	0	0.018	-0.007	22.778	-0.284	-0.284	0.000	0.000	0.000	0.000
134	A	323	VAL	0	0.012	0.005	26.214	0.246	0.246	0.000	0.000	0.000	0.000
135	A	324	CYS	0	-0.024	-0.004	27.678	0.144	0.144	0.000	0.000	0.000	0.000
136	A	325	ASP	-1	-0.805	-0.860	25.897	-10.645	-10.645	0.000	0.000	0.000	0.000
137	A	326	ILE	0	-0.050	-0.024	29.551	0.103	0.103	0.000	0.000	0.000	0.000
138	A	327	VAL	0	0.016	-0.004	32.450	0.152	0.152	0.000	0.000	0.000	0.000
139	A	328	ASP	-1	-0.722	-0.823	35.396	-7.562	-7.562	0.000	0.000	0.000	0.000
140	A	329	PRO	0	0.023	0.013	37.370	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	330	THR	0	-0.046	-0.039	40.125	0.127	0.127	0.000	0.000	0.000	0.000
142	A	331	ILE	0	-0.023	-0.025	35.091	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	332	ALA	0	0.018	0.011	36.192	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	333	PRO	0	0.032	0.003	37.177	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	334	LEU	0	-0.014	0.015	38.293	0.025	0.025	0.000	0.000	0.000	0.000
146	A	335	LEU	0	-0.013	-0.009	32.734	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	336	LYS	1	0.839	0.916	36.716	7.025	7.025	0.000	0.000	0.000	0.000
148	A	337	ASP	-1	-0.816	-0.881	38.563	-6.998	-6.998	0.000	0.000	0.000	0.000
149	A	338	THR	0	-0.040	-0.038	38.004	0.145	0.145	0.000	0.000	0.000	0.000
150	A	339	GLN	0	-0.016	0.013	39.841	0.034	0.034	0.000	0.000	0.000	0.000
151	A	340	LEU	0	0.001	0.004	34.631	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	341	ARG	1	0.757	0.846	33.798	9.042	9.042	0.000	0.000	0.000	0.000
153	A	342	SER	0	0.024	0.008	36.322	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	343	GLU	-1	-0.808	-0.885	32.296	-9.130	-9.130	0.000	0.000	0.000	0.000
155	A	344	CYS	0	-0.059	0.013	28.402	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	345	HIS	0	0.065	0.043	29.454	-0.415	-0.415	0.000	0.000	0.000	0.000
157	A	346	ARG	1	0.866	0.895	26.204	10.842	10.842	0.000	0.000	0.000	0.000
158	A	347	ASP	-1	-0.827	-0.902	26.243	-11.299	-11.299	0.000	0.000	0.000	0.000
159	A	348	THR	0	-0.013	-0.038	28.285	-0.105	-0.105	0.000	0.000	0.000	0.000
160	A	349	GLY	0	0.024	0.018	29.172	0.128	0.128	0.000	0.000	0.000	0.000
161	A	350	TRP	0	0.026	0.008	29.083	0.342	0.342	0.000	0.000	0.000	0.000
162	A	351	TYR	0	-0.014	-0.005	31.211	0.438	0.438	0.000	0.000	0.000	0.000
163	A	352	ARG	1	0.867	0.913	34.697	7.308	7.308	0.000	0.000	0.000	0.000
164	A	353	SER	0	0.039	0.011	35.433	0.028	0.028	0.000	0.000	0.000	0.000
165	A	354	GLY	0	0.082	0.045	36.493	-0.107	-0.107	0.000	0.000	0.000	0.000
166	A	355	ARG	1	0.774	0.877	37.612	7.387	7.387	0.000	0.000	0.000	0.000
167	A	356	TYR	0	-0.006	-0.003	28.090	-0.092	-0.092	0.000	0.000	0.000	0.000
168	A	357	TYR	0	-0.007	-0.027	31.318	-0.283	-0.283	0.000	0.000	0.000	0.000
169	A	358	LYS	1	0.875	0.940	35.338	7.010	7.010	0.000	0.000	0.000	0.000
170	A	359	VAL	0	0.028	0.013	33.226	0.013	0.013	0.000	0.000	0.000	0.000
171	A	360	ARG	1	0.856	0.913	30.616	9.076	9.076	0.000	0.000	0.000	0.000
172	A	361	ASP	-1	-0.789	-0.877	33.038	-8.589	-8.589	0.000	0.000	0.000	0.000
173	A	362	LEU	0	0.018	0.015	35.839	0.024	0.024	0.000	0.000	0.000	0.000
174	A	363	MET	0	-0.035	-0.013	29.727	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	364	ARG	1	0.751	0.856	32.358	8.335	8.335	0.000	0.000	0.000	0.000
176	A	365	GLU	-1	-0.798	-0.898	33.328	-8.053	-8.053	0.000	0.000	0.000	0.000
177	A	366	LYS	1	0.811	0.895	35.589	7.751	7.751	0.000	0.000	0.000	0.000
178	A	367	LEU	0	-0.020	-0.015	29.264	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	368	PHE	0	-0.037	-0.027	33.157	-0.193	-0.193	0.000	0.000	0.000	0.000
180	A	369	ALA	0	0.055	0.046	34.985	0.004	0.004	0.000	0.000	0.000	0.000
181	A	370	LEU	0	0.005	0.014	33.774	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	371	ILE	0	-0.124	-0.069	29.867	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	372	GLU	-1	-0.802	-0.883	32.470	-9.015	-9.015	0.000	0.000	0.000	0.000
184	A	373	GLY	0	-0.032	-0.015	35.406	0.104	0.104	0.000	0.000	0.000	0.000
185	A	374	GLU	-1	-0.949	-0.969	37.140	-7.060	-7.060	0.000	0.000	0.000	0.000
186	A	375	MET	0	-0.002	-0.016	38.707	-0.224	-0.224	0.000	0.000	0.000	0.000
187	A	376	PRO	0	-0.028	-0.016	38.078	0.104	0.104	0.000	0.000	0.000	0.000
188	A	377	SER	0	0.020	0.020	40.882	0.151	0.151	0.000	0.000	0.000	0.000
189	A	378	GLU	-1	-0.858	-0.919	44.311	-6.415	-6.415	0.000	0.000	0.000	0.000
190	A	379	VAL	0	0.036	0.012	45.453	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	380	ALA	0	0.024	0.017	44.216	0.029	0.029	0.000	0.000	0.000	0.000
192	A	381	VAL	0	-0.009	-0.013	40.562	-0.083	-0.083	0.000	0.000	0.000	0.000
193	A	382	ASN	0	-0.012	-0.034	42.969	-0.168	-0.168	0.000	0.000	0.000	0.000
194	A	383	MET	0	-0.017	0.007	45.554	0.042	0.042	0.000	0.000	0.000	0.000
195	A	384	ILE	0	-0.002	0.001	39.472	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	385	LEU	0	-0.036	-0.016	42.149	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	386	ASN	0	-0.035	-0.029	43.713	0.042	0.042	0.000	0.000	0.000	0.000
198	A	387	ALA	0	0.028	0.046	44.517	0.108	0.108	0.000	0.000	0.000	0.000
199	A	388	GLU	-1	-0.897	-0.941	45.713	-6.332	-6.332	0.000	0.000	0.000	0.000
200	A	389	GLU	-1	-0.829	-0.890	41.944	-7.509	-7.509	0.000	0.000	0.000	0.000
201	A	390	VAL	0	-0.002	0.003	41.104	-0.065	-0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:190:ARG)