FMO DATABASE

FMODB ID: L7ZQ9

Calculation Name: 4TRT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TRT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RYE8

Base Structure: X-ray

Registration Date: 2023-09-26

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5053889.015632
FMO2-HF: Nuclear repulsion	4919308.988877
FMO2-HF: Total energy	-134580.026755
FMO2-MP2: Total energy	-134975.878703

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:1:VAL)

Summations of interaction energy for fragment #1(A:1: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.
-16.782	-14.099	18.964	-9.877	-11.772	-0.072

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.013

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	3	LYS	1	0.949	0.961	2.498	-2.572	1.065	0.594	-1.639	-2.592	0.004
4	A	4	ALA	0	0.004	0.003	4.700	0.202	0.248	-0.001	-0.010	-0.035	0.000
5	A	5	ASN	0	-0.018	0.005	8.486	0.174	0.174	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.028	0.014	11.347	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.002	0.012	14.471	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.893	0.940	17.954	0.217	0.217	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.909	0.953	18.967	0.215	0.215	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.021	-0.008	19.688	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.053	0.030	14.959	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.018	-0.007	18.909	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.943	-0.957	21.828	-0.209	-0.209	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.039	0.016	21.539	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.000	-0.010	17.563	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.025	0.023	21.760	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.083	-0.049	25.255	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.019	0.009	20.838	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.866	-0.931	23.832	-0.183	-0.183	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.845	0.933	25.185	0.178	0.178	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.012	0.034	27.092	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.036	-0.010	21.975	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.014	0.008	26.219	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.020	0.013	26.207	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.933	0.946	27.090	0.086	0.086	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.023	0.007	27.776	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.016	0.003	28.642	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.016	0.010	26.156	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.023	0.003	23.330	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.067	0.027	19.193	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.071	-0.019	22.427	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.003	-0.003	23.680	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.030	-0.010	18.513	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.017	-0.005	16.660	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.922	0.972	16.157	0.282	0.282	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.039	-0.023	12.499	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.925	-0.965	13.041	-0.452	-0.452	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.025	-0.020	9.974	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.006	-0.012	12.367	0.065	0.065	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.919	-0.972	13.024	-0.569	-0.569	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.014	0.014	13.999	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.011	-0.003	14.581	0.052	0.052	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.021	-0.011	11.370	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.016	-0.006	15.133	0.094	0.094	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.019	0.002	16.217	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.006	-0.014	18.580	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.058	0.027	20.362	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.016	0.003	23.092	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.020	0.015	26.608	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.045	-0.031	29.162	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.947	-0.935	31.261	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.030	-0.022	30.238	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.824	-0.892	26.666	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.014	-0.018	25.685	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.003	-0.005	21.774	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	CYS	0	0.002	-0.005	21.886	0.028	0.028	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.031	-0.001	18.238	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.027	-0.030	17.195	0.039	0.039	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.039	-0.016	16.994	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.031	-0.021	12.988	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.915	-0.932	12.416	-0.552	-0.552	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.012	-0.004	8.595	-0.121	-0.121	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.070	-0.022	3.204	1.224	1.766	0.009	-0.146	-0.405	0.000
64	A	64	GLN	0	-0.016	-0.027	1.798	-3.764	-10.559	13.839	-4.281	-2.764	-0.029
65	A	65	PRO	0	0.013	0.013	5.492	-0.385	-0.385	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.888	-0.943	4.915	-1.167	-1.013	-0.001	-0.002	-0.150	0.000
67	A	67	ASN	0	0.020	0.012	8.165	-0.102	-0.102	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.040	0.018	9.189	0.041	0.041	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.019	0.019	11.752	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.035	0.021	12.691	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.021	0.007	15.467	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.034	0.024	18.719	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.016	-0.024	20.380	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.015	-0.001	18.684	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.057	0.020	13.819	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.037	0.023	17.949	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.055	-0.028	20.775	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.024	-0.017	16.159	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.003	-0.001	16.127	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.866	0.936	18.679	0.204	0.204	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.053	-0.028	21.851	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.016	0.018	15.777	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.011	0.005	20.167	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.008	0.002	19.544	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.864	-0.951	20.333	-0.228	-0.228	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.058	-0.018	15.716	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.026	-0.018	12.493	0.036	0.036	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.871	-0.933	7.474	-0.744	-0.744	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.051	-0.029	8.338	0.114	0.114	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.824	-0.921	2.448	-4.658	-2.853	2.535	-1.701	-2.639	-0.022
91	A	91	LEU	0	-0.009	0.018	3.641	0.349	0.717	0.000	-0.073	-0.296	0.000
92	A	92	SER	0	0.006	0.001	2.384	-4.711	-1.882	1.984	-2.027	-2.786	-0.025
93	A	93	GLY	0	0.008	0.004	3.868	0.173	0.270	0.005	0.002	-0.105	0.000
94	A	94	GLN	0	0.014	0.004	6.603	-0.245	-0.245	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.930	-0.961	7.794	-0.125	-0.125	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.028	0.015	7.013	-0.253	-0.253	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.035	-0.026	6.842	0.290	0.290	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.000	-0.008	8.762	-0.140	-0.140	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.851	0.927	5.835	0.662	0.662	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.003	-0.008	12.346	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.001	0.002	15.321	0.034	0.034	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.006	-0.005	15.973	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.073	-0.023	16.824	0.021	0.021	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.817	-0.920	11.175	-0.295	-0.295	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.029	-0.008	13.045	0.053	0.053	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.887	0.943	8.408	0.227	0.227	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.052	-0.026	11.894	0.071	0.071	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.007	0.001	11.743	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.003	-0.006	9.800	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.056	-0.040	12.809	0.063	0.063	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.908	-0.968	14.369	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.019	-0.024	12.757	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.909	-0.946	15.493	-0.164	-0.164	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.028	0.000	17.676	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.050	-0.028	18.980	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.016	0.006	20.749	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.011	-0.008	21.672	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.010	0.000	22.413	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.020	0.001	23.523	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.027	-0.005	23.844	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.015	0.001	27.685	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.033	0.000	29.042	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.089	-0.046	31.026	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.001	0.004	34.615	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.783	-0.865	36.570	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.000	-0.004	39.329	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.062	-0.022	38.744	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.027	0.013	39.544	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.773	-0.896	39.224	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.011	-0.011	36.961	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.040	0.023	38.039	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.981	-1.005	39.651	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.009	0.011	39.019	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.004	0.000	38.121	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.972	0.979	40.504	0.100	0.100	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.006	0.020	43.599	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.036	-0.006	39.284	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.034	-0.030	41.813	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.063	-0.019	44.147	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.001	-0.005	46.855	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.850	0.920	42.029	0.084	0.084	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.028	-0.032	46.092	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.021	-0.001	48.340	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.001	0.021	46.761	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.001	-0.004	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.016	-0.019	43.409	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.945	-0.975	47.199	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.030	0.013	50.465	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.051	0.001	51.950	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.023	-0.005	53.568	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.054	0.006	48.193	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.057	0.037	48.494	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.013	-0.011	49.109	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.826	0.940	46.197	0.056	0.056	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.008	-0.009	44.878	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.032	-0.014	44.104	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.828	0.924	45.464	0.057	0.057	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.015	0.003	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.784	-0.853	46.848	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.053	0.017	44.448	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.798	0.874	49.657	0.064	0.064	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.067	0.036	51.545	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.927	-0.950	50.266	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.050	-0.020	49.867	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.029	0.012	47.269	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.816	0.892	49.239	0.059	0.059	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.032	-0.004	45.047	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.001	-0.009	48.439	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.004	0.006	48.470	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.029	-0.041	50.461	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.777	-0.882	52.299	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.040	-0.025	54.482	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.094	-0.043	57.623	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.827	0.916	52.187	0.055	0.055	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.009	0.002	54.962	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.014	0.018	51.382	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.032	0.003	52.160	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.881	0.931	48.447	0.072	0.072	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.804	-0.870	50.011	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.043	-0.037	44.356	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.045	0.020	46.826	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.030	-0.013	45.552	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.037	-0.006	43.681	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.007	-0.010	45.015	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.922	-0.950	46.500	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.014	0.002	45.426	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.924	0.967	43.082	0.083	0.083	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.016	-0.011	45.991	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.033	0.001	41.413	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.033	0.016	44.842	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.004	0.017	39.588	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.050	0.028	39.643	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.060	0.018	40.610	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.945	0.954	35.830	0.092	0.092	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.051	0.029	35.944	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.003	0.008	36.679	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.826	-0.897	37.801	-0.096	-0.096	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.937	-0.977	32.530	-0.138	-0.138	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.000	-0.008	33.522	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.039	-0.009	35.155	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.864	0.933	32.534	0.119	0.119	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.008	-0.013	29.599	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.039	0.009	31.828	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.872	0.928	31.618	0.153	0.153	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.846	-0.929	34.682	-0.112	-0.112	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.013	0.005	35.075	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.889	-0.942	35.368	-0.129	-0.129	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.024	-0.021	34.507	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.884	0.942	30.849	0.170	0.170	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.022	-0.017	35.059	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.018	-0.005	33.866	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.023	-0.031	36.094	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.036	0.017	36.694	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.983	-0.991	37.610	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.068	0.034	38.602	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.070	-0.034	32.078	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.032	-0.018	36.361	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.014	-0.001	30.579	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.019	-0.005	32.825	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.030	-0.022	29.175	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.034	0.012	29.848	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.925	-0.970	28.122	-0.227	-0.227	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.930	0.972	23.498	0.275	0.275	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.033	0.033	24.711	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.940	0.977	23.974	0.276	0.276	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.000	0.001	27.463	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.017	-0.002	28.702	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.002	-0.009	31.536	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.925	0.938	34.712	0.096	0.096	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.041	-0.026	37.655	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.069	-0.035	41.084	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.886	-0.936	44.385	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.050	-0.029	46.997	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.902	-0.941	49.999	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.046	-0.049	50.065	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.010	0.002	52.652	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.876	-0.950	56.160	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.037	-0.056	54.482	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.825	-0.922	58.308	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.865	0.930	60.946	0.039	0.039	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.021	0.001	59.813	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.034	0.000	58.907	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.046	-0.010	62.898	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.934	0.947	63.641	0.041	0.041	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.893	-0.920	68.285	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.022	-0.015	67.022	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.881	0.929	70.973	0.031	0.031	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.040	-0.013	71.633	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.011	0.001	67.749	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.015	-0.003	67.287	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.027	0.018	64.734	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.033	-0.019	63.587	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.103	0.052	61.588	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.001	-0.001	57.075	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	THR	0	0.015	-0.001	55.723	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.046	0.023	57.754	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.019	0.013	60.684	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.856	0.929	52.683	0.059	0.059	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.935	-0.974	56.570	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.009	-0.004	58.821	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.006	-0.011	59.209	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.043	-0.020	55.829	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.858	0.924	58.508	0.041	0.041	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.004	0.001	60.973	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.014	0.004	59.471	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.068	-0.025	58.821	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.059	-0.037	60.954	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.011	0.020	62.240	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.814	-0.919	62.934	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.875	0.927	59.162	0.036	0.036	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.021	-0.024	58.768	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.066	0.061	61.396	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.044	-0.033	60.462	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.040	-0.022	57.165	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.987	0.998	61.128	0.031	0.031	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.029	0.020	62.718	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.938	-0.970	65.365	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.005	-0.009	62.874	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.006	-0.008	68.827	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.000	0.001	70.416	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.053	0.000	73.027	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.975	-0.965	75.956	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.025	0.019	74.367	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.078	-0.046	72.201	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.016	0.003	66.024	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.882	0.943	69.670	0.029	0.029	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	0.000	64.015	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.018	-0.003	68.010	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.005	0.000	65.617	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.967	-0.995	67.597	-0.027	-0.027	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.027	0.023	67.013	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.907	-0.949	67.046	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.109	-0.060	63.521	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.000	0.003	68.010	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.978	1.000	69.392	0.026	0.026	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.008	-0.001	66.779	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.042	-0.041	68.746	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.816	-0.898	65.284	-0.037	-0.037	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.039	-0.017	68.422	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.010	0.006	64.350	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.032	0.016	68.787	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.043	-0.017	67.795	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.010	0.009	69.352	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.004	-0.011	70.275	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.002	0.002	72.656	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.009	0.004	73.593	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.007	-0.017	75.598	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.933	-0.948	76.144	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.022	-0.023	76.815	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.007	0.007	76.571	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.029	0.000	72.489	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.009	0.015	72.905	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.006	0.000	68.219	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.004	0.012	67.693	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.037	0.011	62.361	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.082	0.040	57.768	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.078	0.022	59.549	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.962	0.986	51.550	0.051	0.051	0.000	0.000	0.000	0.000
319	A	319	HIS	0	-0.011	-0.012	54.904	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.018	0.018	56.309	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.021	-0.018	54.238	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.850	-0.918	51.525	-0.060	-0.060	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.026	-0.005	52.493	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.023	0.006	54.932	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.010	0.016	51.224	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	-0.037	-0.028	49.611	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.060	0.000	51.075	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.896	-0.944	50.988	-0.065	-0.065	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.023	-0.013	54.493	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.915	-0.955	57.450	-0.044	-0.044	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.023	-0.020	59.616	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.772	-0.883	60.812	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.048	-0.028	62.293	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.006	-0.007	64.321	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.050	0.009	66.197	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	SER	0	0.018	-0.012	68.272	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.047	0.018	70.476	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.014	0.004	70.796	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.062	-0.031	70.242	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.018	-0.021	68.710	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	PRO	0	-0.005	0.000	63.822	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.017	0.031	64.039	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.012	0.005	60.626	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.033	-0.007	58.870	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.873	0.906	57.794	0.044	0.044	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.083	0.048	56.310	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.037	0.017	58.387	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.009	-0.006	60.246	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.057	-0.021	58.783	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.009	0.015	57.082	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	GLY	0	-0.019	-0.021	52.679	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.040	0.019	51.800	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.056	-0.043	51.731	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	MET	0	-0.010	-0.010	53.866	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.014	0.018	55.290	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	VAL	0	-0.005	-0.005	56.874	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	MET	0	-0.019	0.000	58.514	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.026	0.010	60.710	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.011	0.013	62.979	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.042	-0.022	62.616	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.893	0.952	65.989	0.036	0.036	0.000	0.000	0.000	0.000

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