FMO DATABASE

FMODB ID: GN2K1

Calculation Name: 1THT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1THT

Chain ID: A

ChEMBL ID:

UniProt ID: P05521

Base Structure: X-ray

Registration Date: 2023-06-20

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4394520.512552
FMO2-HF: Nuclear repulsion	4278238.100673
FMO2-HF: Total energy	-116282.411879
FMO2-MP2: Total energy	-116622.597382

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-64.617	-56.14	22.442	-12.764	-18.152	-0.024

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.008

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	6	LYS	1	0.896	0.950	2.261	-20.080	-17.553	5.852	-3.760	-4.619	0.003
4	A	7	THR	0	-0.024	-0.037	3.724	0.722	1.249	0.002	-0.085	-0.444	0.000
5	A	8	ILE	0	-0.032	-0.028	3.209	-5.070	-4.188	0.093	-0.351	-0.624	-0.002
6	A	9	ALA	0	0.037	0.023	4.246	1.896	1.994	-0.001	-0.003	-0.094	0.000
7	A	10	HIS	1	0.799	0.867	6.123	1.741	1.741	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.060	0.035	9.772	0.213	0.213	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.020	0.021	12.730	0.007	0.007	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.860	0.897	16.213	0.444	0.444	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.034	0.020	19.211	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.000	-0.017	22.622	0.020	0.020	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.005	0.003	25.817	0.016	0.016	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.006	0.006	24.075	0.024	0.024	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.031	-0.001	22.357	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.781	-0.840	16.059	-0.475	-0.475	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.021	0.012	16.313	0.071	0.071	0.000	0.000	0.000	0.000
18	A	21	HIS	0	-0.042	-0.032	11.263	-0.140	-0.140	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.001	-0.011	11.276	0.144	0.144	0.000	0.000	0.000	0.000
20	A	23	TRP	0	0.004	-0.020	6.955	-0.285	-0.285	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.785	-0.854	8.563	-1.482	-1.482	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.014	-0.011	7.797	-0.559	-0.559	0.000	0.000	0.000	0.000
23	A	26	PRO	0	0.024	0.022	8.033	0.267	0.267	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.014	0.015	10.932	0.041	0.041	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.802	0.887	10.058	0.347	0.347	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.949	-0.973	11.754	-0.370	-0.370	0.000	0.000	0.000	0.000
27	A	30	ASN	0	-0.072	-0.038	14.845	0.033	0.033	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.013	0.026	16.751	0.044	0.044	0.000	0.000	0.000	0.000
29	A	32	PRO	0	-0.027	-0.023	19.456	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.015	0.003	20.624	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.860	0.947	20.008	0.277	0.277	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.043	-0.022	21.318	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.039	-0.016	22.556	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.011	-0.002	16.876	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.024	-0.009	17.583	0.050	0.050	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.018	0.013	17.036	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.002	-0.010	15.832	0.063	0.063	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.051	0.027	16.983	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.068	-0.053	14.812	0.051	0.051	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.032	0.038	17.138	0.067	0.067	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.051	0.017	18.542	0.041	0.041	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.018	0.011	17.646	0.026	0.026	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.902	0.938	17.316	-0.201	-0.201	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.795	0.856	17.803	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	48	MET	0	-0.015	0.010	18.344	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.771	-0.843	12.062	1.236	1.236	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.032	-0.020	12.963	0.113	0.113	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.052	0.010	14.026	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.009	0.008	10.156	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.029	0.009	12.002	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.035	0.022	14.113	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.017	0.015	11.409	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.827	-0.874	9.602	-0.367	-0.367	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.031	-0.042	12.566	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.012	0.018	15.732	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.022	0.002	11.869	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.041	-0.053	13.833	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.013	-0.022	15.349	0.033	0.033	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.024	0.011	16.665	0.017	0.017	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.027	-0.010	16.839	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	64	HIS	0	-0.029	-0.028	12.430	0.032	0.032	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.022	-0.013	12.810	0.094	0.094	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.021	-0.003	12.467	-0.244	-0.244	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.811	0.892	8.840	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.045	0.024	12.768	-0.142	-0.142	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.767	-0.874	14.569	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.061	-0.068	16.493	0.029	0.029	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.046	-0.009	18.877	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	HIS	1	0.909	0.960	15.855	0.289	0.289	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.022	-0.022	20.817	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.023	-0.026	18.200	0.017	0.017	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.888	-0.923	25.154	0.025	0.025	0.000	0.000	0.000	0.000
73	A	84	PHE	0	-0.062	-0.061	23.641	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	85	THR	0	0.028	0.029	26.375	0.004	0.004	0.000	0.000	0.000	0.000
75	A	86	MET	0	0.043	0.040	27.486	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.070	-0.075	28.256	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.017	-0.013	23.940	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.028	0.026	23.665	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.938	0.971	23.975	0.115	0.115	0.000	0.000	0.000	0.000
80	A	91	ASN	0	0.031	0.012	25.621	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.002	-0.002	20.310	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.008	0.012	20.892	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	94	CYS	0	-0.031	-0.022	22.173	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.018	-0.016	19.608	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.016	-0.016	16.328	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	97	TYR	0	0.006	-0.009	19.019	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	98	HIS	0	0.056	0.022	21.921	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	99	TRP	0	-0.033	-0.012	12.635	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.019	-0.011	16.033	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	101	GLN	0	0.024	0.010	19.417	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	102	THR	0	-0.083	-0.056	21.864	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.845	0.941	13.668	1.078	1.078	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.004	0.008	19.539	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.069	-0.040	18.851	0.011	0.011	0.000	0.000	0.000	0.000
95	A	106	GLN	0	0.033	0.012	21.432	0.035	0.035	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.033	0.000	23.524	0.036	0.036	0.000	0.000	0.000	0.000
97	A	108	ILE	0	0.020	0.008	21.072	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	109	GLY	0	0.049	0.046	22.322	0.035	0.035	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.056	-0.031	21.866	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.035	0.022	19.710	0.030	0.030	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.000	-0.010	21.440	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.024	0.004	23.589	0.012	0.012	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.035	0.028	25.229	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.070	0.027	26.963	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.003	-0.012	23.472	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.025	0.017	25.551	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	118	ARG	1	0.900	0.936	27.856	0.055	0.055	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.043	-0.010	25.441	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.005	0.000	26.064	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	121	TYR	0	0.051	0.007	27.814	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.815	-0.866	30.644	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.011	-0.016	27.643	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	124	ILE	0	0.010	0.017	29.820	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.007	0.000	31.873	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.906	-0.947	31.827	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.078	-0.040	26.220	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.932	-0.949	29.475	-0.208	-0.208	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.010	-0.007	25.107	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	130	SER	0	-0.001	-0.025	26.296	0.017	0.017	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.012	-0.002	23.521	0.011	0.011	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.032	-0.006	26.105	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	133	ILE	0	0.006	0.013	24.213	0.016	0.016	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.042	-0.040	25.773	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.026	0.010	25.703	0.007	0.007	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.021	-0.016	27.561	0.003	0.003	0.000	0.000	0.000	0.000
126	A	137	GLY	0	-0.017	-0.020	29.301	0.004	0.004	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.001	-0.003	30.159	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	VAL	0	0.023	0.006	32.578	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	140	ASN	0	-0.002	-0.005	35.449	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.000	0.008	32.508	0.007	0.007	0.000	0.000	0.000	0.000
131	A	142	ARG	1	0.824	0.881	35.632	0.014	0.014	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.778	-0.865	38.626	0.017	0.017	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.013	-0.028	33.058	0.004	0.004	0.000	0.000	0.000	0.000
134	A	145	LEU	0	-0.035	-0.022	32.766	0.009	0.009	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.898	-0.943	35.961	0.026	0.026	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.774	0.870	37.460	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.062	-0.023	33.027	0.007	0.007	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.052	-0.026	33.014	0.010	0.010	0.000	0.000	0.000	0.000
139	A	150	GLY	0	-0.020	-0.002	36.725	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	PHE	0	0.001	-0.009	40.212	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.718	-0.846	40.455	0.005	0.005	0.000	0.000	0.000	0.000
142	A	153	TYR	0	-0.028	-0.010	38.639	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	154	LEU	0	-0.036	-0.009	37.380	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	155	SER	0	-0.066	-0.051	41.491	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.034	-0.005	42.562	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	PRO	0	0.000	0.007	44.721	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.034	-0.020	39.511	0.003	0.003	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.944	-0.980	41.945	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	GLU	-1	-0.939	-0.974	44.492	0.015	0.015	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.040	0.004	38.172	0.005	0.005	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.006	0.010	38.243	0.001	0.001	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.008	-0.017	35.848	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.938	-0.947	31.981	0.066	0.066	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.033	0.026	32.555	0.002	0.002	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.841	-0.928	30.015	0.122	0.122	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.019	0.020	27.950	0.005	0.005	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.796	-0.906	24.389	0.188	0.188	0.000	0.000	0.000	0.000
158	A	169	GLY	0	-0.068	-0.013	22.856	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	170	HIS	1	0.743	0.844	19.652	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.871	0.939	24.738	-0.105	-0.105	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.020	-0.015	26.946	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	173	GLY	0	0.063	0.025	29.569	0.005	0.005	0.000	0.000	0.000	0.000
163	A	174	SER	0	0.000	-0.019	31.852	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.796	-0.858	35.037	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	176	VAL	0	0.064	0.012	31.630	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	177	PHE	0	0.014	0.005	29.417	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.036	0.015	33.299	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.797	0.874	36.538	0.030	0.030	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.790	-0.871	31.996	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.064	-0.038	34.456	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	182	PHE	0	0.036	0.026	36.458	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.891	-0.948	38.036	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	184	HIS	1	0.742	0.857	35.289	0.067	0.067	0.000	0.000	0.000	0.000
174	A	185	HIS	0	0.016	0.029	36.607	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	186	TRP	0	0.000	-0.014	30.068	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.858	-0.929	35.996	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	188	THR	0	-0.018	-0.030	38.119	0.004	0.004	0.000	0.000	0.000	0.000
178	A	189	LEU	0	0.031	0.017	39.107	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.835	-0.897	39.884	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	191	SER	0	-0.040	-0.009	37.810	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	192	THR	0	-0.038	-0.039	34.882	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	193	LEU	0	-0.021	-0.002	37.223	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.905	-0.952	40.255	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.715	0.850	34.488	0.107	0.107	0.000	0.000	0.000	0.000
185	A	196	VAL	0	-0.001	0.012	34.846	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	197	ALA	0	0.004	0.003	37.044	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	198	ASN	0	-0.057	-0.037	39.549	0.005	0.005	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.024	0.010	34.210	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	200	SER	0	-0.006	-0.016	35.714	0.004	0.004	0.000	0.000	0.000	0.000
190	A	201	VAL	0	-0.047	0.003	29.745	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	202	PRO	0	0.000	0.011	31.248	0.011	0.011	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.003	-0.005	30.738	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	204	ILE	0	-0.006	-0.003	29.509	0.010	0.010	0.000	0.000	0.000	0.000
194	A	205	ALA	0	0.003	0.001	30.100	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	206	PHE	0	-0.012	-0.011	27.370	0.008	0.008	0.000	0.000	0.000	0.000
196	A	207	THR	0	0.031	-0.011	30.877	0.005	0.005	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.006	-0.001	30.970	0.003	0.003	0.000	0.000	0.000	0.000
198	A	209	ASN	0	-0.056	-0.032	33.001	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	ASN	0	-0.001	-0.011	35.084	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.770	-0.878	32.957	0.046	0.046	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.873	-0.933	35.265	0.048	0.048	0.000	0.000	0.000	0.000
202	A	213	TRP	0	-0.039	-0.022	30.212	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	214	VAL	0	-0.034	-0.004	33.099	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.838	0.919	36.381	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	216	GLN	0	0.076	0.037	38.007	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	217	GLU	-1	-0.939	-0.969	39.254	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.751	-0.861	40.006	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.022	-0.004	35.367	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	220	TYR	0	-0.008	-0.016	38.080	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.886	-0.943	40.830	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	222	MET	0	-0.014	0.010	34.558	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.007	-0.033	35.370	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	224	ALA	0	-0.031	-0.013	39.128	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	225	HIS	0	-0.033	-0.021	41.363	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	226	ILE	0	-0.072	-0.015	36.470	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.921	0.955	40.580	0.067	0.067	0.000	0.000	0.000	0.000
217	A	228	THR	0	-0.039	-0.025	38.954	0.002	0.002	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.028	-0.011	41.572	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	230	HIS	0	-0.006	0.009	35.037	0.009	0.009	0.000	0.000	0.000	0.000
220	A	231	CYS	0	-0.029	-0.013	35.501	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.912	0.955	34.639	0.047	0.047	0.000	0.000	0.000	0.000
222	A	233	LEU	0	0.008	0.016	34.356	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	234	TYR	0	-0.055	-0.054	32.354	0.004	0.004	0.000	0.000	0.000	0.000
224	A	235	SER	0	-0.008	-0.002	33.778	0.000	0.000	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.022	-0.002	27.582	0.001	0.001	0.000	0.000	0.000	0.000
226	A	237	LEU	0	0.000	-0.006	31.078	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	GLY	0	-0.016	-0.001	32.152	0.008	0.008	0.000	0.000	0.000	0.000
228	A	239	SER	0	0.011	-0.001	30.427	0.013	0.013	0.000	0.000	0.000	0.000
229	A	240	SER	0	0.001	-0.014	31.219	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	241	HIS	1	0.810	0.876	29.324	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.788	-0.863	25.792	0.181	0.181	0.000	0.000	0.000	0.000
232	A	243	LEU	0	0.019	-0.007	23.984	0.007	0.007	0.000	0.000	0.000	0.000
233	A	244	GLY	0	0.020	-0.004	23.139	0.015	0.015	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.875	-0.898	23.810	0.144	0.144	0.000	0.000	0.000	0.000
235	A	246	ASN	0	0.023	0.000	25.818	0.009	0.009	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.035	0.005	20.536	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	248	VAL	0	-0.021	0.002	23.723	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	249	VAL	0	0.027	0.021	26.384	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.001	0.015	18.956	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	251	ARG	1	0.855	0.914	21.930	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	252	ASN	0	-0.011	-0.004	22.856	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	253	PHE	0	0.071	0.032	20.518	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	254	TYR	0	0.005	-0.001	16.917	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	255	GLN	0	0.022	0.023	21.595	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.034	-0.023	23.751	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	257	VAL	0	0.018	0.006	21.900	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	258	THR	0	-0.028	-0.024	20.339	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.870	0.945	22.228	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.015	0.010	25.660	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	261	ALA	0	0.010	0.002	22.157	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	262	ILE	0	-0.060	-0.032	22.276	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	263	ALA	0	0.007	0.015	24.931	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	264	MET	0	0.001	0.007	27.030	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.836	-0.905	23.935	-0.272	-0.272	0.000	0.000	0.000	0.000
255	A	266	GLY	0	-0.019	-0.001	26.306	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	267	GLY	0	-0.051	-0.025	29.554	0.010	0.010	0.000	0.000	0.000	0.000
257	A	268	SER	0	-0.050	-0.043	31.269	0.010	0.010	0.000	0.000	0.000	0.000
258	A	269	LEU	0	0.025	-0.005	31.315	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.870	-0.887	33.210	-0.065	-0.065	0.000	0.000	0.000	0.000
260	A	271	ILE	0	0.002	0.000	29.275	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	272	ASP	-1	-0.980	-0.992	29.982	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.015	-0.004	27.358	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	274	ASP	-1	-0.926	-0.965	27.330	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	275	PHE	0	-0.050	-0.044	21.741	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	276	ILE	0	-0.021	-0.005	18.980	0.017	0.017	0.000	0.000	0.000	0.000
266	A	277	GLU	-1	-0.754	-0.851	19.806	0.071	0.071	0.000	0.000	0.000	0.000
267	A	278	PRO	0	-0.041	-0.013	14.451	0.007	0.007	0.000	0.000	0.000	0.000
268	A	279	ASP	-1	-0.816	-0.885	14.805	0.270	0.270	0.000	0.000	0.000	0.000
269	A	280	PHE	0	0.009	-0.024	15.318	0.044	0.044	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.942	-0.950	11.382	0.516	0.516	0.000	0.000	0.000	0.000
271	A	282	GLN	0	0.014	-0.008	10.560	0.164	0.164	0.000	0.000	0.000	0.000
272	A	283	LEU	0	-0.011	-0.003	10.363	0.157	0.157	0.000	0.000	0.000	0.000
273	A	284	THR	0	-0.019	-0.016	11.609	0.184	0.184	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.036	-0.023	5.785	0.436	0.436	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.011	0.009	6.743	0.940	0.940	0.000	0.000	0.000	0.000
276	A	287	THR	0	-0.003	-0.015	7.891	0.607	0.607	0.000	0.000	0.000	0.000
277	A	288	VAL	0	-0.026	-0.024	6.812	0.303	0.303	0.000	0.000	0.000	0.000
278	A	289	ASN	0	0.030	0.009	2.089	-5.375	-5.125	7.795	-3.388	-4.656	-0.002
279	A	290	GLU	-1	-0.751	-0.837	4.304	3.444	3.617	-0.001	-0.012	-0.160	0.000
280	A	291	ARG	1	0.779	0.865	7.012	-2.011	-2.011	0.000	0.000	0.000	0.000
281	A	292	ARG	1	0.880	0.941	2.257	-15.404	-12.118	2.160	-1.906	-3.540	0.014
282	A	293	LEU	0	0.002	0.006	2.779	-3.776	-2.488	0.154	-0.416	-1.026	0.002
283	A	294	LYS	1	0.799	0.891	4.552	-2.336	-2.320	-0.001	-0.008	-0.007	0.000
284	A	295	ALA	0	0.015	0.021	7.268	-0.414	-0.414	0.000	0.000	0.000	0.000
285	A	296	GLU	-1	-0.845	-0.916	1.950	-24.106	-24.727	6.390	-2.835	-2.933	-0.039
286	A	297	ILE	0	-0.043	-0.034	5.774	-0.399	-0.399	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.940	-0.956	8.062	0.040	0.040	0.000	0.000	0.000	0.000
288	A	299	ASN	0	-0.056	-0.021	9.829	0.064	0.064	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.742	0.866	4.549	5.141	5.192	-0.001	0.000	-0.049	0.000
290	A	301	THR	0	-0.018	-0.008	10.612	0.268	0.268	0.000	0.000	0.000	0.000
291	A	302	PRO	0	-0.026	-0.020	12.837	-0.150	-0.150	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.814	-0.874	12.720	-1.334	-1.334	0.000	0.000	0.000	0.000
293	A	304	MET	0	-0.042	-0.021	16.546	0.060	0.060	0.000	0.000	0.000	0.000
294	A	305	ALA	0	0.007	-0.003	19.733	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:4:GLN)