FMO DATABASE

FMODB ID: L77N9

Calculation Name: 3TCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TCA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R5A3

Base Structure: X-ray

Registration Date: 2023-09-27

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3480898.541918
FMO2-HF: Nuclear repulsion	3377185.156462
FMO2-HF: Total energy	-103713.385457
FMO2-MP2: Total energy	-104011.228342

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:178:VAL)

Summations of interaction energy for fragment #1(A:178:VAL)

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.
-20.729	-22.854	15.333	-7.264	-5.943	-0.059

Interaction energy analysis for fragmet #1(A:178:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.001

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	180	LYS	1	0.979	0.979	3.750	-0.214	1.390	0.001	-0.771	-0.834	0.004
4	A	181	LEU	0	-0.021	-0.006	6.103	0.343	0.343	0.000	0.000	0.000	0.000
5	A	182	VAL	0	0.016	0.002	9.806	0.062	0.062	0.000	0.000	0.000	0.000
6	A	183	VAL	0	0.035	0.024	12.520	0.038	0.038	0.000	0.000	0.000	0.000
7	A	184	LYS	1	0.967	0.980	15.021	0.307	0.307	0.000	0.000	0.000	0.000
8	A	185	VAL	0	0.029	0.030	17.545	0.001	0.001	0.000	0.000	0.000	0.000
9	A	186	HIS	0	-0.064	-0.052	20.113	0.034	0.034	0.000	0.000	0.000	0.000
10	A	187	MET	0	-0.003	0.005	23.908	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	188	ASP	-1	-0.865	-0.935	26.528	-0.114	-0.114	0.000	0.000	0.000	0.000
12	A	189	ASP	-1	-0.835	-0.873	29.040	-0.111	-0.111	0.000	0.000	0.000	0.000
13	A	190	SER	0	-0.038	-0.025	29.964	0.005	0.005	0.000	0.000	0.000	0.000
14	A	191	SER	0	-0.087	-0.061	27.242	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	192	THR	0	-0.070	-0.053	22.774	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	193	LYS	1	0.920	0.953	21.168	0.145	0.145	0.000	0.000	0.000	0.000
17	A	194	SER	0	-0.025	-0.017	17.131	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	195	LEU	0	0.022	0.029	14.141	0.033	0.033	0.000	0.000	0.000	0.000
19	A	196	MET	0	-0.035	-0.018	6.649	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	197	VAL	0	0.010	0.007	9.098	0.119	0.119	0.000	0.000	0.000	0.000
21	A	198	ASP	-1	-0.826	-0.920	3.400	-2.012	-1.726	0.004	-0.054	-0.236	0.000
22	A	199	GLU	-1	-0.820	-0.934	1.767	-15.768	-20.684	15.288	-6.067	-4.304	-0.067
23	A	200	ARG	1	0.932	0.977	3.135	-3.197	-2.296	0.040	-0.372	-0.569	0.004
24	A	201	GLN	0	-0.078	-0.025	7.299	0.390	0.390	0.000	0.000	0.000	0.000
25	A	202	LEU	0	0.008	0.009	9.802	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	203	ALA	0	-0.021	-0.017	13.381	0.014	0.014	0.000	0.000	0.000	0.000
27	A	204	ARG	1	0.816	0.886	16.375	0.154	0.154	0.000	0.000	0.000	0.000
28	A	205	ASP	-1	-0.818	-0.897	12.712	-0.197	-0.197	0.000	0.000	0.000	0.000
29	A	206	VAL	0	-0.019	-0.023	12.718	0.019	0.019	0.000	0.000	0.000	0.000
30	A	207	LEU	0	-0.016	-0.008	15.040	0.030	0.030	0.000	0.000	0.000	0.000
31	A	208	ASP	-1	-0.761	-0.830	17.087	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	209	ASN	0	-0.009	-0.004	13.645	0.070	0.070	0.000	0.000	0.000	0.000
33	A	210	LEU	0	0.000	-0.006	17.062	0.011	0.011	0.000	0.000	0.000	0.000
34	A	211	PHE	0	0.018	0.024	19.893	0.012	0.012	0.000	0.000	0.000	0.000
35	A	212	GLU	-1	-0.864	-0.912	18.815	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	213	LYS	1	0.777	0.878	16.995	0.083	0.083	0.000	0.000	0.000	0.000
37	A	214	THR	0	-0.078	-0.068	22.186	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	215	HIS	0	-0.045	-0.008	25.245	0.006	0.006	0.000	0.000	0.000	0.000
39	A	216	CYS	0	-0.025	0.010	25.526	0.003	0.003	0.000	0.000	0.000	0.000
40	A	217	ASP	-1	-0.778	-0.888	28.494	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	218	CYS	0	-0.044	-0.024	26.095	0.005	0.005	0.000	0.000	0.000	0.000
42	A	219	ASN	0	-0.032	-0.021	27.226	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	220	VAL	0	0.012	-0.018	27.189	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	221	ASP	-1	-0.798	-0.888	27.228	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	222	TRP	0	-0.013	0.008	25.105	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	223	CYS	0	-0.094	-0.047	23.184	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	224	LEU	0	0.069	0.034	16.795	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	225	TYR	0	-0.048	-0.067	21.340	0.011	0.011	0.000	0.000	0.000	0.000
49	A	226	GLU	-1	-0.702	-0.823	20.914	-0.353	-0.353	0.000	0.000	0.000	0.000
50	A	227	ILE	0	-0.005	-0.011	23.142	0.024	0.024	0.000	0.000	0.000	0.000
51	A	228	TYR	0	0.017	-0.012	22.405	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	229	PRO	0	-0.040	-0.021	26.998	0.018	0.018	0.000	0.000	0.000	0.000
53	A	230	GLU	-1	-0.873	-0.935	29.709	-0.176	-0.176	0.000	0.000	0.000	0.000
54	A	231	LEU	0	-0.003	-0.019	28.407	0.013	0.013	0.000	0.000	0.000	0.000
55	A	232	GLN	0	-0.046	-0.013	31.773	0.016	0.016	0.000	0.000	0.000	0.000
56	A	233	ILE	0	-0.035	-0.006	28.318	0.010	0.010	0.000	0.000	0.000	0.000
57	A	234	GLU	-1	-0.803	-0.880	27.677	-0.165	-0.165	0.000	0.000	0.000	0.000
58	A	235	ARG	1	0.771	0.870	20.380	0.313	0.313	0.000	0.000	0.000	0.000
59	A	236	VAL	0	0.052	0.027	24.680	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	237	PHE	0	-0.015	-0.007	16.694	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	238	GLU	-1	-0.798	-0.869	21.462	-0.149	-0.149	0.000	0.000	0.000	0.000
62	A	239	ASP	-1	-0.783	-0.869	19.622	-0.197	-0.197	0.000	0.000	0.000	0.000
63	A	240	HIS	0	0.047	0.034	17.472	0.001	0.001	0.000	0.000	0.000	0.000
64	A	241	GLU	-1	-0.804	-0.873	16.455	-0.339	-0.339	0.000	0.000	0.000	0.000
65	A	242	ASN	0	0.037	0.008	9.120	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	243	VAL	0	0.030	0.011	12.120	0.004	0.004	0.000	0.000	0.000	0.000
67	A	244	VAL	0	-0.038	-0.030	7.706	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	245	GLU	-1	-0.936	-0.960	10.872	-0.729	-0.729	0.000	0.000	0.000	0.000
69	A	246	VAL	0	0.031	0.024	12.493	0.076	0.076	0.000	0.000	0.000	0.000
70	A	247	LEU	0	-0.052	-0.028	13.919	0.057	0.057	0.000	0.000	0.000	0.000
71	A	248	SER	0	-0.115	-0.063	12.321	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	249	ASP	-1	-0.810	-0.911	14.326	-0.423	-0.423	0.000	0.000	0.000	0.000
73	A	250	TRP	0	-0.082	-0.046	17.552	0.060	0.060	0.000	0.000	0.000	0.000
74	A	251	THR	0	-0.022	-0.029	18.166	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	252	ARG	1	0.840	0.889	18.653	0.287	0.287	0.000	0.000	0.000	0.000
76	A	253	ASP	-1	-0.819	-0.886	19.541	-0.271	-0.271	0.000	0.000	0.000	0.000
77	A	254	THR	0	-0.011	0.019	20.713	0.029	0.029	0.000	0.000	0.000	0.000
78	A	255	GLU	-1	-0.799	-0.916	23.437	-0.189	-0.189	0.000	0.000	0.000	0.000
79	A	256	ASN	0	-0.051	-0.023	22.182	0.043	0.043	0.000	0.000	0.000	0.000
80	A	257	LYS	1	0.808	0.902	22.494	0.202	0.202	0.000	0.000	0.000	0.000
81	A	258	VAL	0	0.023	0.025	17.796	0.006	0.006	0.000	0.000	0.000	0.000
82	A	259	LEU	0	-0.035	-0.014	21.182	0.011	0.011	0.000	0.000	0.000	0.000
83	A	260	PHE	0	0.030	-0.003	21.869	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	261	LEU	0	0.012	0.008	23.767	0.012	0.012	0.000	0.000	0.000	0.000
85	A	262	GLU	-1	-0.830	-0.895	26.796	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	263	LYS	1	0.835	0.912	28.383	0.142	0.142	0.000	0.000	0.000	0.000
87	A	264	GLU	-1	-0.900	-0.949	30.422	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	265	GLU	-1	-0.818	-0.899	32.844	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	266	ARG	1	0.757	0.882	23.547	0.150	0.150	0.000	0.000	0.000	0.000
90	A	267	TYR	0	0.025	-0.004	24.223	0.001	0.001	0.000	0.000	0.000	0.000
91	A	268	ALA	0	0.019	0.019	31.069	0.009	0.009	0.000	0.000	0.000	0.000
92	A	269	VAL	0	-0.012	-0.024	32.889	0.007	0.007	0.000	0.000	0.000	0.000
93	A	270	PHE	0	0.016	0.002	29.394	0.006	0.006	0.000	0.000	0.000	0.000
94	A	271	LYS	1	0.825	0.916	33.068	0.085	0.085	0.000	0.000	0.000	0.000
95	A	272	ASN	0	-0.035	-0.011	36.643	0.010	0.010	0.000	0.000	0.000	0.000
96	A	273	PRO	0	0.113	0.078	38.222	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	274	GLN	0	0.047	-0.014	39.506	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	275	ASN	0	-0.033	-0.016	40.581	0.004	0.004	0.000	0.000	0.000	0.000
99	A	276	PHE	0	-0.047	-0.017	37.315	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	277	TYR	0	0.003	-0.014	36.320	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	278	LEU	0	-0.042	0.000	42.009	0.002	0.002	0.000	0.000	0.000	0.000
102	A	293	MET	0	0.022	0.032	44.076	0.000	0.000	0.000	0.000	0.000	0.000
103	A	294	ASN	0	-0.033	-0.031	45.163	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	295	ALA	0	0.099	0.029	42.182	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	296	LYS	1	0.945	0.979	42.179	0.014	0.014	0.000	0.000	0.000	0.000
106	A	297	ASN	0	-0.006	-0.008	43.486	0.001	0.001	0.000	0.000	0.000	0.000
107	A	298	LYS	1	0.831	0.907	40.143	0.041	0.041	0.000	0.000	0.000	0.000
108	A	299	GLU	-1	-0.863	-0.926	36.367	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	300	TYR	0	0.038	0.014	39.100	0.000	0.000	0.000	0.000	0.000	0.000
110	A	301	LEU	0	-0.003	0.012	40.384	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	302	LEU	0	-0.016	0.001	34.794	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	303	GLU	-1	-0.891	-0.972	36.116	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	304	GLU	-1	-0.933	-0.964	37.163	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	305	SER	0	-0.083	-0.054	36.847	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	306	PHE	0	-0.042	-0.038	31.083	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	307	CYS	0	-0.015	0.000	32.383	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	308	GLY	0	0.084	0.072	34.299	0.005	0.005	0.000	0.000	0.000	0.000
118	A	309	THR	0	-0.004	-0.007	34.251	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	310	SER	0	-0.038	-0.020	33.153	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	311	ILE	0	-0.026	0.004	31.213	0.002	0.002	0.000	0.000	0.000	0.000
121	A	312	ILE	0	0.022	0.026	33.680	0.001	0.001	0.000	0.000	0.000	0.000
122	A	313	VAL	0	-0.012	-0.001	33.908	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	314	PRO	0	0.004	0.002	36.382	0.004	0.004	0.000	0.000	0.000	0.000
124	A	315	GLU	-1	-0.807	-0.874	39.348	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	316	LEU	0	-0.028	0.010	38.945	0.002	0.002	0.000	0.000	0.000	0.000
126	A	317	GLU	-1	-0.755	-0.860	41.743	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	318	GLY	0	0.037	0.025	44.257	0.002	0.002	0.000	0.000	0.000	0.000
128	A	319	ALA	0	-0.078	-0.034	45.294	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	320	LEU	0	0.031	0.028	40.572	0.000	0.000	0.000	0.000	0.000	0.000
130	A	321	TYR	0	-0.053	-0.056	44.172	0.003	0.003	0.000	0.000	0.000	0.000
131	A	322	LEU	0	-0.005	0.003	39.150	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	323	LYS	1	0.864	0.965	37.755	0.121	0.121	0.000	0.000	0.000	0.000
133	A	324	GLU	-1	-0.800	-0.876	41.007	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	325	ASP	-1	-0.789	-0.895	38.851	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	326	GLY	0	0.023	0.020	39.747	0.004	0.004	0.000	0.000	0.000	0.000
136	A	327	LYS	1	0.890	0.941	40.892	0.090	0.090	0.000	0.000	0.000	0.000
137	A	328	LYS	1	0.897	0.949	43.172	0.085	0.085	0.000	0.000	0.000	0.000
138	A	329	SER	0	-0.060	-0.057	44.988	0.006	0.006	0.000	0.000	0.000	0.000
139	A	330	TRP	0	0.044	0.011	39.661	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	331	LYS	1	0.828	0.898	45.626	0.075	0.075	0.000	0.000	0.000	0.000
141	A	332	ARG	1	0.861	0.914	46.083	0.061	0.061	0.000	0.000	0.000	0.000
142	A	333	ARG	1	0.842	0.921	43.505	0.084	0.084	0.000	0.000	0.000	0.000
143	A	334	TYR	0	0.004	-0.024	46.205	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	335	PHE	0	-0.005	-0.011	40.895	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	336	LEU	0	0.015	-0.005	41.813	0.003	0.003	0.000	0.000	0.000	0.000
146	A	337	LEU	0	-0.008	0.025	35.080	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	338	ARG	1	0.778	0.852	37.153	0.070	0.070	0.000	0.000	0.000	0.000
148	A	339	ALA	0	0.056	0.017	34.261	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	340	SER	0	0.041	0.031	32.062	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	341	GLY	0	0.034	-0.003	32.125	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	342	ILE	0	-0.018	0.017	34.252	0.007	0.007	0.000	0.000	0.000	0.000
152	A	343	TYR	0	0.006	0.002	36.409	0.000	0.000	0.000	0.000	0.000	0.000
153	A	344	TYR	0	-0.012	-0.017	40.371	0.002	0.002	0.000	0.000	0.000	0.000
154	A	345	VAL	0	0.035	0.024	43.488	0.002	0.002	0.000	0.000	0.000	0.000
155	A	346	PRO	0	-0.031	-0.015	46.447	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	347	LYS	1	0.900	0.935	48.407	0.064	0.064	0.000	0.000	0.000	0.000
157	A	348	GLY	0	0.047	0.029	51.723	0.000	0.000	0.000	0.000	0.000	0.000
158	A	349	LYS	1	0.794	0.904	49.623	0.055	0.055	0.000	0.000	0.000	0.000
159	A	350	THR	0	0.019	0.001	51.782	0.000	0.000	0.000	0.000	0.000	0.000
160	A	351	LYS	1	0.878	0.904	48.784	0.049	0.049	0.000	0.000	0.000	0.000
161	A	352	THR	0	0.008	0.021	48.297	0.000	0.000	0.000	0.000	0.000	0.000
162	A	353	SER	0	0.086	0.023	45.399	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	354	ARG	1	0.881	0.923	46.083	0.040	0.040	0.000	0.000	0.000	0.000
164	A	355	ASP	-1	-0.835	-0.885	48.497	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	356	LEU	0	-0.009	0.011	43.971	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	357	ALA	0	0.005	0.013	42.597	0.000	0.000	0.000	0.000	0.000	0.000
167	A	358	CYS	0	-0.005	0.004	36.511	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	359	PHE	0	-0.071	-0.046	36.724	0.001	0.001	0.000	0.000	0.000	0.000
169	A	360	ILE	0	0.003	-0.008	31.384	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	361	GLN	0	0.088	0.038	31.140	0.011	0.011	0.000	0.000	0.000	0.000
171	A	362	PHE	0	0.019	0.009	28.939	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	363	GLU	-1	-0.897	-0.934	25.255	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	364	ASN	0	-0.070	-0.041	24.841	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	365	VAL	0	-0.052	-0.028	26.791	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	366	ASN	0	0.044	0.032	21.781	0.011	0.011	0.000	0.000	0.000	0.000
176	A	367	ILE	0	-0.016	-0.014	26.117	0.009	0.009	0.000	0.000	0.000	0.000
177	A	368	TYR	0	-0.037	-0.018	23.456	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	369	TYR	0	0.043	0.014	29.773	0.012	0.012	0.000	0.000	0.000	0.000
179	A	370	GLY	0	0.020	-0.016	32.352	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	371	ILE	0	0.033	0.025	33.360	0.011	0.011	0.000	0.000	0.000	0.000
181	A	372	GLN	0	0.035	0.019	36.063	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	373	CYS	0	-0.020	-0.008	37.579	0.000	0.000	0.000	0.000	0.000	0.000
183	A	374	LYS	1	0.857	0.923	40.163	0.080	0.080	0.000	0.000	0.000	0.000
184	A	375	MET	0	0.003	0.006	41.051	0.004	0.004	0.000	0.000	0.000	0.000
185	A	376	LYS	1	0.878	0.946	35.190	0.139	0.139	0.000	0.000	0.000	0.000
186	A	377	TYR	0	-0.033	-0.048	36.408	0.003	0.003	0.000	0.000	0.000	0.000
187	A	378	LYS	1	0.886	0.951	42.855	0.075	0.075	0.000	0.000	0.000	0.000
188	A	379	ALA	0	0.021	0.028	42.502	0.003	0.003	0.000	0.000	0.000	0.000
189	A	380	PRO	0	0.000	-0.018	44.658	0.001	0.001	0.000	0.000	0.000	0.000
190	A	381	THR	0	-0.030	-0.028	44.080	0.001	0.001	0.000	0.000	0.000	0.000
191	A	382	ASP	-1	-0.765	-0.896	40.502	-0.093	-0.093	0.000	0.000	0.000	0.000
192	A	383	HIS	0	0.024	0.028	39.774	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	384	CYS	0	-0.077	-0.017	38.196	0.003	0.003	0.000	0.000	0.000	0.000
194	A	385	PHE	0	0.053	0.025	34.014	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	386	VAL	0	-0.030	-0.020	31.907	0.006	0.006	0.000	0.000	0.000	0.000
196	A	387	LEU	0	0.002	0.011	30.495	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	388	LYS	1	0.869	0.942	24.207	0.278	0.278	0.000	0.000	0.000	0.000
198	A	389	HIS	0	0.105	0.062	21.683	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	390	PRO	0	0.001	0.007	20.731	0.009	0.009	0.000	0.000	0.000	0.000
200	A	391	GLN	0	0.026	0.002	18.169	0.034	0.034	0.000	0.000	0.000	0.000
201	A	392	ILE	0	-0.109	-0.038	22.224	0.012	0.012	0.000	0.000	0.000	0.000
202	A	393	GLN	0	0.019	0.002	21.940	0.008	0.008	0.000	0.000	0.000	0.000
203	A	394	LYS	1	0.954	0.993	25.312	0.181	0.181	0.000	0.000	0.000	0.000
204	A	395	GLU	-1	-0.767	-0.855	28.941	-0.138	-0.138	0.000	0.000	0.000	0.000
205	A	396	SER	0	-0.019	-0.021	30.894	0.003	0.003	0.000	0.000	0.000	0.000
206	A	397	GLN	0	-0.015	-0.005	32.994	0.001	0.001	0.000	0.000	0.000	0.000
207	A	398	TYR	0	-0.034	-0.024	31.168	0.006	0.006	0.000	0.000	0.000	0.000
208	A	399	ILE	0	0.002	0.030	30.415	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	400	LYS	1	0.775	0.882	32.811	0.130	0.130	0.000	0.000	0.000	0.000
210	A	401	TYR	0	0.052	-0.012	34.421	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	402	LEU	0	-0.003	-0.013	36.496	0.008	0.008	0.000	0.000	0.000	0.000
212	A	403	CYS	0	-0.054	-0.010	38.841	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	404	CYS	0	0.006	0.029	40.471	0.004	0.004	0.000	0.000	0.000	0.000
214	A	405	ASP	-1	-0.751	-0.847	43.471	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	406	ASP	-1	-0.789	-0.883	45.282	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	407	ALA	0	0.048	0.025	41.603	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	408	ARG	1	0.928	0.967	40.877	0.057	0.057	0.000	0.000	0.000	0.000
218	A	409	THR	0	-0.045	-0.056	41.394	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	410	LEU	0	-0.022	-0.020	36.381	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	411	SER	0	-0.028	-0.026	36.996	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	412	GLN	0	-0.040	-0.033	36.830	0.001	0.001	0.000	0.000	0.000	0.000
222	A	413	TRP	0	0.025	0.001	37.223	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	414	VAL	0	-0.002	0.001	31.856	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	415	MET	0	-0.005	0.020	30.935	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	416	GLY	0	0.036	0.005	33.022	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	417	ILE	0	-0.021	-0.025	30.737	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	418	ARG	1	0.755	0.849	26.719	0.138	0.138	0.000	0.000	0.000	0.000
228	A	419	ILE	0	0.009	0.005	28.951	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	420	ALA	0	-0.035	-0.027	30.756	0.002	0.002	0.000	0.000	0.000	0.000
230	A	421	LYS	1	0.802	0.917	23.929	0.216	0.216	0.000	0.000	0.000	0.000
231	A	422	TYR	0	-0.032	-0.047	22.358	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	423	GLY	0	0.029	0.010	26.222	0.004	0.004	0.000	0.000	0.000	0.000
233	A	424	LYS	1	0.856	0.915	27.500	0.050	0.050	0.000	0.000	0.000	0.000
234	A	425	THR	0	0.017	0.018	21.498	0.013	0.013	0.000	0.000	0.000	0.000
235	A	426	LEU	0	-0.022	0.002	24.496	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	427	TYR	0	0.032	0.019	26.547	0.002	0.002	0.000	0.000	0.000	0.000
237	A	428	ASP	-1	-0.796	-0.897	23.881	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	429	ASN	0	-0.052	-0.035	21.464	0.009	0.009	0.000	0.000	0.000	0.000
239	A	430	TYR	0	0.046	0.028	23.925	0.003	0.003	0.000	0.000	0.000	0.000
240	A	431	GLN	0	0.023	0.010	26.982	0.008	0.008	0.000	0.000	0.000	0.000
241	A	432	ARG	1	0.773	0.867	20.213	0.075	0.075	0.000	0.000	0.000	0.000
242	A	433	ALA	0	0.003	0.014	23.976	0.004	0.004	0.000	0.000	0.000	0.000
243	A	434	VAL	0	0.029	0.001	25.369	0.005	0.005	0.000	0.000	0.000	0.000
244	A	435	ALA	0	-0.065	-0.030	25.485	0.006	0.006	0.000	0.000	0.000	0.000
245	A	436	ARG	1	0.750	0.840	19.081	0.065	0.065	0.000	0.000	0.000	0.000
246	A	437	ALA	0	-0.017	0.014	26.096	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:178:VAL)