FMO DATABASE

FMODB ID: 14LGZ

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	OptHSide
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	-4378775.345739
FMO2-HF: Nuclear repulsion	4262494.057673
FMO2-HF: Total energy	-116281.288066
FMO2-MP2: Total energy	-116621.40213

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.
-40.847	-26.754	15.06	-10.938	-18.217	-0.059

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 : -0.009 / q_NPA : 0.010

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	0.907	0.943	2.343	0.529	4.753	1.920	-2.658	-3.486	-0.003
4	A	7	THR	0	-0.024	-0.007	2.854	1.381	2.717	0.109	-0.409	-1.036	0.001
5	A	8	ILE	0	-0.015	-0.019	2.335	-10.946	-9.509	1.320	-1.133	-1.624	-0.017
6	A	9	ALA	0	0.052	0.033	4.633	1.892	1.998	-0.001	-0.005	-0.101	0.000
7	A	10	HIS	1	0.766	0.844	6.038	3.001	3.001	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.079	0.047	9.737	0.204	0.204	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.006	0.017	12.431	0.003	0.003	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.858	0.888	15.798	0.494	0.494	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.071	0.032	18.754	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.003	-0.027	21.964	0.044	0.044	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.040	-0.014	24.912	0.045	0.045	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.007	0.010	23.519	0.034	0.034	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.017	0.000	21.736	0.000	0.000	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.799	-0.853	15.477	-0.488	-0.488	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.032	-0.007	15.792	0.077	0.077	0.000	0.000	0.000	0.000
18	A	21	HIS	0	-0.034	-0.032	10.735	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.017	-0.017	10.804	0.150	0.150	0.000	0.000	0.000	0.000
20	A	23	TRP	0	0.027	0.001	6.463	-0.425	-0.425	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.778	-0.855	7.398	-2.606	-2.606	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.039	-0.023	6.925	-1.188	-1.188	0.000	0.000	0.000	0.000
23	A	26	PRO	0	0.019	0.019	7.621	0.593	0.593	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.020	0.013	10.558	0.031	0.031	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.770	0.856	9.298	1.514	1.514	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.921	-0.962	11.279	-1.368	-1.368	0.000	0.000	0.000	0.000
27	A	30	ASN	0	-0.066	-0.032	14.920	0.063	0.063	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.005	0.029	16.633	0.108	0.108	0.000	0.000	0.000	0.000
29	A	32	PRO	0	-0.033	-0.037	19.461	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.015	-0.005	20.715	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.873	0.955	19.580	0.741	0.741	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.016	0.004	21.001	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.020	-0.011	21.934	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.009	0.003	16.041	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.019	-0.012	16.759	0.098	0.098	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.031	0.023	16.163	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.021	-0.019	15.184	0.102	0.102	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.040	0.021	16.571	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.043	-0.032	14.600	0.056	0.056	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.057	0.035	16.581	0.083	0.083	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.006	-0.002	18.451	0.077	0.077	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.025	0.023	17.470	0.031	0.031	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.890	0.942	17.250	-0.237	-0.237	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.814	0.867	17.672	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	48	MET	0	-0.011	0.017	18.546	0.005	0.005	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.824	-0.905	12.301	1.064	1.064	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.060	-0.044	12.817	0.085	0.085	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.055	0.018	13.884	-0.187	-0.187	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.005	0.009	10.140	-0.179	-0.179	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.031	0.008	11.376	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.022	0.017	13.678	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.026	0.011	10.976	-0.080	-0.080	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.864	-0.919	9.023	-1.554	-1.554	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.010	-0.037	12.086	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.002	0.023	15.027	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.014	0.015	11.303	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.024	-0.018	13.370	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.021	-0.026	14.845	0.114	0.114	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.030	0.015	16.207	0.065	0.065	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.022	-0.014	16.356	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	64	HIS	0	-0.034	-0.030	11.568	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.018	-0.014	12.124	0.194	0.194	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.015	0.011	11.427	-0.460	-0.460	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.800	0.878	8.474	1.019	1.019	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.039	0.018	12.490	-0.177	-0.177	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.789	-0.881	13.994	-0.296	-0.296	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.051	-0.051	16.157	0.011	0.011	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.003	0.009	18.423	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	HIS	1	0.904	0.967	15.632	0.337	0.337	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.021	-0.033	20.854	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.027	-0.021	17.748	0.026	0.026	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.889	-0.924	25.033	0.011	0.011	0.000	0.000	0.000	0.000
73	A	84	PHE	0	-0.074	-0.071	23.542	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	85	THR	0	0.046	0.037	26.396	0.010	0.010	0.000	0.000	0.000	0.000
75	A	86	MET	0	0.038	0.025	27.439	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.060	-0.064	28.070	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.025	-0.011	23.522	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.032	0.026	23.337	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.958	0.980	23.709	0.219	0.219	0.000	0.000	0.000	0.000
80	A	91	ASN	0	0.007	-0.005	25.329	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.007	0.009	19.809	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.020	0.018	20.736	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	94	CYS	0	-0.023	-0.012	22.088	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.015	-0.014	19.561	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.030	-0.033	16.072	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	97	TYR	0	0.013	0.006	18.801	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	98	HIS	0	0.043	0.010	21.348	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	99	TRP	0	-0.026	-0.018	12.237	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.026	-0.024	15.360	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	101	GLN	0	0.022	0.023	18.900	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	102	THR	0	-0.062	-0.028	21.658	0.003	0.003	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.847	0.949	13.407	1.714	1.714	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.006	-0.007	19.241	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.084	-0.049	18.157	0.022	0.022	0.000	0.000	0.000	0.000
95	A	106	GLN	0	0.058	0.024	20.878	0.070	0.070	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.021	0.015	22.974	0.030	0.030	0.000	0.000	0.000	0.000
97	A	108	ILE	0	0.033	0.009	20.123	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	109	GLY	0	0.043	0.054	21.345	0.075	0.075	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.044	-0.032	21.022	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.020	0.018	19.151	0.050	0.050	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.006	-0.014	21.138	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.015	0.003	23.138	0.025	0.025	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.051	0.035	24.774	0.003	0.003	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.057	0.016	26.272	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.015	-0.012	22.873	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.004	0.018	25.022	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	118	ARG	1	0.855	0.911	27.348	0.158	0.158	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.024	-0.006	25.319	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.000	-0.005	25.630	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	121	TYR	0	0.045	0.009	27.424	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.787	-0.852	30.465	-0.190	-0.190	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.019	-0.015	27.224	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.004	0.002	29.052	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.015	-0.006	31.161	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.941	-0.962	31.404	-0.262	-0.262	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.114	-0.066	25.550	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.921	-0.943	28.446	-0.398	-0.398	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.035	-0.015	24.147	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	130	SER	0	-0.034	-0.050	25.651	0.039	0.039	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.000	-0.014	22.994	0.022	0.022	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.002	0.012	25.438	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.006	0.011	23.745	0.029	0.029	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.047	-0.044	25.288	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.017	0.004	25.318	0.013	0.013	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.007	-0.018	27.272	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	GLY	0	-0.012	-0.009	29.234	0.008	0.008	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.014	-0.005	30.117	0.007	0.007	0.000	0.000	0.000	0.000
128	A	139	VAL	0	0.056	0.022	32.347	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	140	ASN	0	-0.007	-0.006	35.232	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.007	-0.005	32.208	0.009	0.009	0.000	0.000	0.000	0.000
131	A	142	ARG	1	0.868	0.936	35.460	0.052	0.052	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.736	-0.846	38.520	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.021	-0.025	32.820	0.004	0.004	0.000	0.000	0.000	0.000
134	A	145	LEU	0	-0.027	-0.027	32.153	0.012	0.012	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.916	-0.947	35.584	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.779	0.874	37.320	0.041	0.041	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.072	-0.028	33.048	0.011	0.011	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.060	-0.029	32.963	0.015	0.015	0.000	0.000	0.000	0.000
139	A	150	GLY	0	-0.027	0.003	36.599	0.008	0.008	0.000	0.000	0.000	0.000
140	A	151	PHE	0	-0.011	-0.022	39.772	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.706	-0.837	40.057	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	153	TYR	0	-0.002	-0.013	38.453	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	LEU	0	-0.022	0.000	37.093	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	155	SER	0	-0.078	-0.049	41.180	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.039	-0.007	42.492	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	PRO	0	0.003	0.007	44.387	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.025	-0.018	39.092	0.004	0.004	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.931	-0.972	41.891	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	GLU	-1	-0.969	-0.981	44.241	0.016	0.016	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.043	-0.013	38.008	0.005	0.005	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.012	0.007	38.007	0.005	0.005	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.010	-0.008	35.684	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.920	-0.939	31.594	0.092	0.092	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.039	0.030	32.380	0.004	0.004	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.854	-0.931	29.575	0.148	0.148	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.018	0.020	27.706	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.821	-0.927	24.668	0.180	0.180	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.014	0.027	23.030	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	170	HIS	1	0.723	0.845	18.982	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.871	0.933	24.192	-0.124	-0.124	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.026	-0.016	26.926	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	173	GLY	0	0.078	0.036	29.409	0.012	0.012	0.000	0.000	0.000	0.000
163	A	174	SER	0	-0.023	-0.044	31.718	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.796	-0.873	34.947	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	176	VAL	0	0.036	0.013	31.050	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	177	PHE	0	0.022	0.003	29.348	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.038	0.022	32.929	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.819	0.904	36.527	0.047	0.047	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.811	-0.892	32.070	-0.153	-0.153	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.050	-0.031	34.392	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	182	PHE	0	0.036	0.024	36.171	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.925	-0.967	37.758	-0.096	-0.096	0.000	0.000	0.000	0.000
173	A	184	HIS	1	0.767	0.879	34.869	0.133	0.133	0.000	0.000	0.000	0.000
174	A	185	HIS	0	0.014	0.025	36.473	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	186	TRP	0	-0.025	-0.034	29.701	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.915	-0.976	35.797	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	188	THR	0	0.000	0.000	38.084	0.004	0.004	0.000	0.000	0.000	0.000
178	A	189	LEU	0	0.036	0.017	38.835	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.833	-0.910	40.010	-0.102	-0.102	0.000	0.000	0.000	0.000
180	A	191	SER	0	-0.019	0.010	37.858	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	192	THR	0	-0.036	-0.038	34.850	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	193	LEU	0	-0.013	0.006	37.213	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.942	-0.978	39.881	-0.141	-0.141	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.766	0.877	34.289	0.213	0.213	0.000	0.000	0.000	0.000
185	A	196	VAL	0	-0.011	0.006	34.511	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	197	ALA	0	-0.008	0.001	36.583	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	198	ASN	0	-0.072	-0.034	39.167	0.008	0.008	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.036	0.010	33.471	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	200	SER	0	-0.019	-0.028	34.892	0.007	0.007	0.000	0.000	0.000	0.000
190	A	201	VAL	0	-0.043	0.006	28.950	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	202	PRO	0	0.028	0.023	30.619	0.020	0.020	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.021	-0.019	29.823	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	204	ILE	0	-0.014	-0.001	29.050	0.020	0.020	0.000	0.000	0.000	0.000
194	A	205	ALA	0	0.003	0.000	29.508	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	206	PHE	0	0.025	0.001	26.691	0.014	0.014	0.000	0.000	0.000	0.000
196	A	207	THR	0	0.008	-0.015	30.608	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	ALA	0	-0.037	-0.020	30.772	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	ASN	0	-0.021	-0.017	32.630	0.010	0.010	0.000	0.000	0.000	0.000
199	A	210	ASN	0	-0.016	-0.006	35.250	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.781	-0.890	32.948	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.905	-0.949	35.434	0.012	0.012	0.000	0.000	0.000	0.000
202	A	213	TRP	0	-0.027	-0.024	30.008	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	214	VAL	0	-0.028	0.012	32.664	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.837	0.909	35.942	0.056	0.056	0.000	0.000	0.000	0.000
205	A	216	GLN	0	0.052	0.022	37.524	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	217	GLU	-1	-0.931	-0.967	39.058	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.776	-0.866	39.581	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.020	-0.008	34.883	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	220	TYR	0	-0.011	-0.010	37.765	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.870	-0.940	40.370	-0.111	-0.111	0.000	0.000	0.000	0.000
211	A	222	MET	0	0.010	0.025	34.057	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	223	LEU	0	0.005	-0.021	34.804	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	224	ALA	0	-0.059	-0.024	38.601	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	225	HIS	0	-0.029	-0.036	40.809	0.006	0.006	0.000	0.000	0.000	0.000
215	A	226	ILE	0	-0.066	-0.007	35.660	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.954	0.971	39.707	0.158	0.158	0.000	0.000	0.000	0.000
217	A	228	THR	0	-0.022	-0.010	37.865	0.004	0.004	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.037	-0.012	40.700	0.000	0.000	0.000	0.000	0.000	0.000
219	A	230	HIS	0	-0.017	0.003	34.754	0.013	0.013	0.000	0.000	0.000	0.000
220	A	231	CYS	0	-0.005	0.004	34.760	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.918	0.958	33.963	0.188	0.188	0.000	0.000	0.000	0.000
222	A	233	LEU	0	0.019	0.019	33.937	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	234	TYR	0	-0.067	-0.057	31.756	0.013	0.013	0.000	0.000	0.000	0.000
224	A	235	SER	0	-0.016	-0.007	32.991	0.002	0.002	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.031	-0.009	27.329	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	237	LEU	0	0.008	-0.019	30.659	0.013	0.013	0.000	0.000	0.000	0.000
227	A	238	GLY	0	-0.001	-0.005	31.902	0.005	0.005	0.000	0.000	0.000	0.000
228	A	239	SER	0	0.019	0.031	29.943	0.012	0.012	0.000	0.000	0.000	0.000
229	A	240	SER	0	0.072	0.036	31.291	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	241	HIS	1	0.800	0.853	29.029	0.031	0.031	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.807	-0.877	25.988	0.123	0.123	0.000	0.000	0.000	0.000
232	A	243	LEU	0	0.022	-0.002	24.209	0.005	0.005	0.000	0.000	0.000	0.000
233	A	244	GLY	0	0.001	-0.015	22.920	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.908	-0.923	23.601	0.124	0.124	0.000	0.000	0.000	0.000
235	A	246	ASN	0	0.022	0.004	25.403	0.019	0.019	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.025	-0.008	20.366	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	248	VAL	0	-0.013	0.000	23.630	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	249	VAL	0	0.001	0.011	26.293	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.021	0.028	18.635	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	251	ARG	1	0.852	0.910	21.711	0.005	0.005	0.000	0.000	0.000	0.000
241	A	252	ASN	0	0.000	0.003	22.729	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	253	PHE	0	0.056	0.028	20.103	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	254	TYR	0	0.010	-0.006	16.614	-0.062	-0.062	0.000	0.000	0.000	0.000
244	A	255	GLN	0	0.017	0.026	21.080	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.054	-0.033	23.205	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	257	VAL	0	0.029	0.005	21.238	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	258	THR	0	-0.035	-0.015	19.907	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.879	0.945	21.838	0.165	0.165	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.032	0.017	25.253	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	261	ALA	0	0.006	-0.006	21.554	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	262	ILE	0	-0.059	-0.028	21.742	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	263	ALA	0	0.012	0.011	24.469	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	264	MET	0	0.012	0.017	26.661	0.003	0.003	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.864	-0.926	23.938	-0.643	-0.643	0.000	0.000	0.000	0.000
255	A	266	GLY	0	-0.028	-0.008	26.014	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	267	GLY	0	-0.058	-0.023	29.085	0.025	0.025	0.000	0.000	0.000	0.000
257	A	268	SER	0	-0.046	-0.035	30.931	0.024	0.024	0.000	0.000	0.000	0.000
258	A	269	LEU	0	0.033	-0.002	30.992	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.877	-0.894	32.861	-0.219	-0.219	0.000	0.000	0.000	0.000
260	A	271	ILE	0	-0.008	-0.017	28.808	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	272	ASP	-1	-0.978	-0.979	29.433	-0.191	-0.191	0.000	0.000	0.000	0.000
262	A	273	VAL	0	0.007	0.003	26.522	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	274	ASP	-1	-0.939	-0.971	26.800	-0.222	-0.222	0.000	0.000	0.000	0.000
264	A	275	PHE	0	-0.071	-0.048	20.933	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	276	ILE	0	-0.001	0.004	18.500	0.046	0.046	0.000	0.000	0.000	0.000
266	A	277	GLU	-1	-0.755	-0.842	19.389	-0.159	-0.159	0.000	0.000	0.000	0.000
267	A	278	PRO	0	-0.043	-0.023	13.950	0.013	0.013	0.000	0.000	0.000	0.000
268	A	279	ASP	-1	-0.809	-0.889	14.753	0.153	0.153	0.000	0.000	0.000	0.000
269	A	280	PHE	0	-0.006	-0.031	14.687	0.024	0.024	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.925	-0.947	11.280	0.672	0.672	0.000	0.000	0.000	0.000
271	A	282	GLN	0	0.036	0.016	10.150	0.239	0.239	0.000	0.000	0.000	0.000
272	A	283	LEU	0	-0.014	-0.009	9.906	0.068	0.068	0.000	0.000	0.000	0.000
273	A	284	THR	0	-0.025	-0.021	11.017	0.177	0.177	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.040	-0.013	5.081	0.583	0.583	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.016	0.005	6.622	0.857	0.857	0.000	0.000	0.000	0.000
276	A	287	THR	0	0.002	-0.007	7.642	0.418	0.418	0.000	0.000	0.000	0.000
277	A	288	VAL	0	-0.043	-0.028	6.716	0.482	0.482	0.000	0.000	0.000	0.000
278	A	289	ASN	0	0.010	0.003	2.090	1.939	2.213	7.007	-2.537	-4.745	-0.024
279	A	290	GLU	-1	-0.736	-0.832	4.192	2.854	3.086	0.000	-0.031	-0.202	0.000
280	A	291	ARG	1	0.835	0.908	6.647	-1.975	-1.975	0.000	0.000	0.000	0.000
281	A	292	ARG	1	0.922	0.957	2.047	-16.747	-14.051	2.006	-1.632	-3.070	0.008
282	A	293	LEU	0	-0.001	0.010	2.508	-2.538	-0.769	0.694	-0.643	-1.820	0.004
283	A	294	LYS	1	0.797	0.901	4.142	-2.890	-2.826	0.001	-0.041	-0.024	0.000
284	A	295	ALA	0	0.021	0.022	6.916	-0.624	-0.624	0.000	0.000	0.000	0.000
285	A	296	GLU	-1	-0.831	-0.908	2.233	-19.674	-17.763	2.005	-1.850	-2.066	-0.028
286	A	297	ILE	0	-0.058	-0.037	5.786	-0.509	-0.509	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.948	-0.953	7.888	0.506	0.506	0.000	0.000	0.000	0.000
288	A	299	ASN	0	-0.074	-0.036	9.556	-0.109	-0.109	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.791	0.885	4.720	4.749	4.793	-0.001	0.001	-0.043	0.000
290	A	301	THR	0	-0.008	0.003	10.543	0.267	0.267	0.000	0.000	0.000	0.000
291	A	302	PRO	0	-0.023	-0.024	12.751	-0.189	-0.189	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.837	-0.885	12.616	-1.777	-1.777	0.000	0.000	0.000	0.000
293	A	304	MET	0	-0.054	-0.030	16.380	0.058	0.058	0.000	0.000	0.000	0.000
294	A	305	ALA	0	0.022	0.018	19.473	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)