FMO DATABASE

FMODB ID: QVKKY

Calculation Name: 1TZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TZ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZC9

Base Structure: X-ray

Registration Date: 2023-09-22

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	344
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5697122.610429
FMO2-HF: Nuclear repulsion	5560352.53439
FMO2-HF: Total energy	-136770.076039
FMO2-MP2: Total energy	-137167.47234

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:MET)

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

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.
-24.932	-15.548	30.245	-13.012	-26.618	-0.095

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.011

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	TRP	0	0.107	0.046	2.606	-2.795	0.240	4.353	-1.892	-5.495	-0.009
4	A	4	GLY	0	0.037	0.028	4.607	0.113	0.184	-0.001	-0.009	-0.061	0.000
5	A	5	PHE	0	0.023	-0.014	7.906	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.872	0.933	11.194	-0.418	-0.418	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.000	-0.003	14.209	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.018	-0.016	17.292	0.054	0.054	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.033	0.031	20.443	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.039	-0.024	21.760	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.005	-0.020	24.784	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.014	0.024	25.323	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.795	-0.906	20.251	0.203	0.203	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.046	-0.018	23.723	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.025	0.002	18.659	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.034	-0.014	21.430	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.067	0.035	16.508	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.911	0.951	18.494	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.021	0.012	19.812	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.038	0.025	14.015	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.847	0.929	14.531	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.050	-0.026	15.827	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.004	0.013	11.620	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.027	-0.017	12.552	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.064	0.031	9.016	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.079	-0.015	7.628	-0.199	-0.199	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.038	-0.040	6.033	0.141	0.141	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.016	-0.015	8.915	0.191	0.191	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.056	-0.016	10.564	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.002	0.013	10.791	0.122	0.122	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.069	0.025	13.529	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.067	-0.052	17.313	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.003	0.019	20.654	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.004	-0.005	24.181	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.052	-0.022	25.780	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.770	0.890	27.519	-0.262	-0.262	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.039	0.030	28.221	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.015	-0.012	28.182	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.008	0.008	29.264	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.825	-0.912	29.759	0.214	0.214	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.017	-0.019	28.962	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.015	-0.002	20.916	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.014	-0.033	27.240	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.046	0.010	26.103	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.011	0.003	26.411	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.758	-0.844	27.019	0.260	0.260	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.036	0.018	21.247	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.052	0.020	22.348	0.042	0.042	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.034	-0.010	23.861	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	0.010	19.934	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.859	0.941	17.677	-0.585	-0.585	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.007	0.008	19.888	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.088	-0.064	21.780	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.002	-0.005	15.670	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.840	-0.937	17.125	0.501	0.501	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.083	-0.041	18.863	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.888	-0.947	18.893	0.077	0.077	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.074	-0.033	17.456	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.035	-0.005	12.511	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.057	0.024	11.126	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.010	-0.008	12.950	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.056	-0.025	7.559	0.072	0.072	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.044	0.026	10.840	0.225	0.225	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.079	-0.028	13.374	-0.111	-0.111	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.719	-0.844	13.980	0.769	0.769	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.037	-0.016	17.578	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.052	0.039	20.752	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.013	0.016	22.494	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.021	-0.026	23.906	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.039	0.014	26.584	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.736	-0.861	30.462	0.195	0.195	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.013	-0.001	32.115	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.067	-0.050	27.079	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.785	0.913	27.124	-0.214	-0.214	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.006	0.002	30.678	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.027	0.017	34.194	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.049	-0.024	35.639	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.830	-0.922	37.436	0.137	0.137	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.025	-0.019	37.862	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.894	0.984	33.518	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.791	-0.896	33.665	0.195	0.195	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.004	0.017	34.993	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.014	-0.015	31.839	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.017	0.011	29.547	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.841	-0.909	29.571	0.250	0.250	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.048	-0.031	30.674	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.017	0.018	22.105	0.027	0.027	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.838	0.914	25.985	-0.231	-0.231	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.007	0.017	26.637	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.064	-0.039	24.883	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.019	0.005	20.484	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.946	0.960	22.559	-0.264	-0.264	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.080	-0.055	24.744	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.009	-0.002	19.259	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.058	0.044	19.833	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.764	0.859	20.911	-0.384	-0.384	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.063	-0.009	20.915	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.024	-0.009	18.227	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.045	-0.025	15.683	0.105	0.105	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.035	0.011	12.275	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.008	0.009	10.015	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.006	-0.002	13.804	-0.081	-0.081	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.029	-0.004	14.128	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.017	-0.005	15.987	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.002	-0.004	18.710	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.082	0.018	21.341	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.866	0.961	20.381	-0.306	-0.306	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.003	0.009	25.894	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.030	0.014	29.770	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.016	-0.009	29.023	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.006	0.002	25.347	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	TRP	0	-0.034	-0.018	23.447	0.034	0.034	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.063	0.032	24.961	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.791	0.891	23.017	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.026	0.012	28.229	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.849	-0.930	30.289	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.028	-0.028	28.492	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.035	-0.027	28.961	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.021	0.038	28.103	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.925	-0.964	29.089	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.084	-0.057	25.600	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.947	-0.971	29.069	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.839	-0.877	25.529	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.006	0.002	29.094	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.117	-0.072	25.274	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.006	0.002	26.585	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.009	-0.026	24.096	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.069	-0.010	23.121	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.022	-0.015	25.079	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.006	-0.006	26.490	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.770	-0.888	28.248	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.085	0.026	30.926	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.005	0.005	32.413	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.034	-0.015	34.406	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.003	-0.006	31.713	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.906	-0.939	35.041	0.049	0.049	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.142	-0.072	37.884	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.062	0.000	35.360	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.014	-0.014	39.099	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.008	-0.011	36.758	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.816	-0.925	36.522	0.081	0.081	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.832	-0.911	38.043	0.063	0.063	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.027	-0.017	30.411	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.040	-0.025	33.258	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.000	-0.024	34.184	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.026	0.007	32.114	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.035	-0.010	28.947	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.006	0.009	30.371	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.091	-0.042	32.125	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	TRP	0	-0.010	-0.002	41.452	0.000	0.000	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.914	-0.971	40.483	0.075	0.075	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.955	-0.970	42.861	0.063	0.063	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.879	-0.956	42.905	0.080	0.080	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.864	0.932	34.540	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	164	LEU	0	-0.011	0.016	39.892	0.004	0.004	0.000	0.000	0.000	0.000
156	A	165	GLN	0	-0.047	-0.036	42.138	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	GLN	0	0.041	0.034	36.951	0.002	0.002	0.000	0.000	0.000	0.000
158	A	167	PHE	0	-0.003	0.001	35.593	0.006	0.006	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.032	-0.023	38.661	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.896	-0.938	40.642	0.102	0.102	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.006	0.006	34.292	0.004	0.004	0.000	0.000	0.000	0.000
162	A	171	LYS	1	0.905	0.950	37.249	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.014	-0.012	38.875	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	173	MET	0	-0.082	-0.030	35.775	0.001	0.001	0.000	0.000	0.000	0.000
165	A	174	TYR	0	-0.032	-0.047	31.542	0.008	0.008	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.037	-0.012	37.102	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	176	GLY	0	-0.045	-0.034	38.804	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.028	0.021	34.018	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.025	-0.057	34.538	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.783	-0.889	28.185	0.131	0.131	0.000	0.000	0.000	0.000
171	A	180	GLU	-1	-0.857	-0.913	30.165	0.115	0.115	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.888	-0.943	31.961	0.136	0.136	0.000	0.000	0.000	0.000
173	A	182	LEU	0	0.002	0.010	28.106	0.010	0.010	0.000	0.000	0.000	0.000
174	A	183	VAL	0	-0.012	-0.015	26.587	0.018	0.018	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.801	-0.869	28.467	0.177	0.177	0.000	0.000	0.000	0.000
176	A	185	ASN	0	0.004	0.006	31.091	0.011	0.011	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.006	0.006	22.883	0.015	0.015	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.809	0.868	26.728	-0.154	-0.154	0.000	0.000	0.000	0.000
179	A	188	TYR	0	-0.067	-0.058	28.064	0.008	0.008	0.000	0.000	0.000	0.000
180	A	189	PHE	0	0.006	-0.010	23.703	0.007	0.007	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.015	0.002	22.051	0.017	0.017	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.858	-0.943	25.734	0.221	0.221	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.741	0.879	28.384	-0.204	-0.204	0.000	0.000	0.000	0.000
184	A	193	VAL	0	0.019	0.008	23.140	0.002	0.002	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.048	0.034	20.531	0.032	0.032	0.000	0.000	0.000	0.000
186	A	195	PRO	0	0.017	0.013	22.614	0.029	0.029	0.000	0.000	0.000	0.000
187	A	196	VAL	0	0.013	0.005	24.448	0.014	0.014	0.000	0.000	0.000	0.000
188	A	197	CYS	0	-0.092	-0.038	19.194	0.030	0.030	0.000	0.000	0.000	0.000
189	A	198	GLU	-1	-0.882	-0.914	19.766	0.510	0.510	0.000	0.000	0.000	0.000
190	A	199	GLU	-1	-0.972	-0.983	21.390	0.335	0.335	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.840	-0.913	21.456	0.430	0.430	0.000	0.000	0.000	0.000
192	A	201	ASN	0	-0.050	-0.024	15.834	0.070	0.070	0.000	0.000	0.000	0.000
193	A	202	ILE	0	-0.025	0.003	16.217	0.120	0.120	0.000	0.000	0.000	0.000
194	A	203	LYS	1	0.841	0.928	12.914	-0.925	-0.925	0.000	0.000	0.000	0.000
195	A	204	MET	0	-0.002	-0.002	15.226	0.024	0.024	0.000	0.000	0.000	0.000
196	A	205	GLY	0	0.026	0.010	13.921	0.071	0.071	0.000	0.000	0.000	0.000
197	A	206	ILE	0	-0.033	0.000	14.859	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	207	HIS	0	0.013	-0.050	15.113	0.020	0.020	0.000	0.000	0.000	0.000
199	A	208	PRO	0	0.005	0.000	15.806	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	209	ASP	-1	-0.841	-0.923	18.688	0.213	0.213	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.817	-0.898	20.622	0.199	0.199	0.000	0.000	0.000	0.000
202	A	211	PRO	0	0.022	0.011	22.473	0.002	0.002	0.000	0.000	0.000	0.000
203	A	212	PRO	0	-0.007	0.015	20.867	0.011	0.011	0.000	0.000	0.000	0.000
204	A	213	TRP	0	-0.039	-0.046	22.991	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.899	-0.939	26.762	0.092	0.092	0.000	0.000	0.000	0.000
206	A	215	ILE	0	0.036	0.013	28.911	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	216	PHE	0	0.036	0.006	31.872	0.008	0.008	0.000	0.000	0.000	0.000
208	A	217	GLY	0	0.023	0.010	34.837	0.001	0.001	0.000	0.000	0.000	0.000
209	A	218	LEU	0	-0.095	-0.043	31.741	0.003	0.003	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.004	0.010	30.984	0.001	0.001	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.848	0.902	25.638	-0.143	-0.143	0.000	0.000	0.000	0.000
212	A	221	ILE	0	-0.018	0.020	24.528	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	222	THR	0	0.004	-0.002	20.547	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	223	LYS	1	0.788	0.887	20.752	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	224	ASN	0	0.077	0.025	19.994	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.034	0.021	17.532	0.025	0.025	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.020	-0.007	19.683	0.010	0.010	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.762	-0.882	22.374	0.206	0.206	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.008	0.004	14.691	0.021	0.021	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.821	0.890	18.793	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.783	0.876	20.477	-0.135	-0.135	0.000	0.000	0.000	0.000
222	A	231	ILE	0	0.027	0.002	19.958	0.007	0.007	0.000	0.000	0.000	0.000
223	A	232	LEU	0	0.005	0.013	15.944	0.015	0.015	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.048	-0.029	20.191	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	234	LEU	0	-0.082	-0.018	23.600	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.005	-0.014	23.542	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.837	-0.883	21.034	0.306	0.306	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.014	-0.035	20.314	0.016	0.016	0.000	0.000	0.000	0.000
229	A	238	PRO	0	-0.001	-0.009	15.418	0.009	0.009	0.000	0.000	0.000	0.000
230	A	239	ALA	0	0.010	0.004	15.497	0.117	0.117	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.037	-0.030	17.443	0.056	0.056	0.000	0.000	0.000	0.000
232	A	241	GLY	0	0.056	0.034	14.599	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	242	ILE	0	-0.063	-0.033	12.448	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	243	THR	0	-0.034	-0.022	11.256	0.219	0.219	0.000	0.000	0.000	0.000
235	A	244	PHE	0	0.043	0.000	8.994	-0.170	-0.170	0.000	0.000	0.000	0.000
236	A	245	CYM	-1	-0.879	-0.766	10.201	0.500	0.500	0.000	0.000	0.000	0.000
237	A	246	THR	0	0.019	-0.012	9.998	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.003	0.010	12.815	-0.066	-0.066	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.001	-0.115	15.922	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	249	LEU	0	0.005	-0.002	14.234	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	250	GLY	0	0.040	0.023	16.747	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	251	ALA	0	-0.011	0.005	17.953	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.837	-0.890	21.054	0.016	0.016	0.000	0.000	0.000	0.000
244	A	253	PRO	0	-0.011	-0.003	21.176	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	254	THR	0	-0.060	-0.047	22.432	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	255	ASN	0	-0.054	-0.050	18.157	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	256	ASP	-1	-0.827	-0.895	17.348	-0.177	-0.177	0.000	0.000	0.000	0.000
248	A	257	LEU	0	-0.002	-0.021	13.227	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.027	0.019	12.056	0.002	0.002	0.000	0.000	0.000	0.000
250	A	259	THR	0	-0.033	-0.032	12.928	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	260	MET	0	-0.060	-0.022	13.848	0.034	0.034	0.000	0.000	0.000	0.000
252	A	261	ILE	0	-0.026	-0.006	8.145	0.049	0.049	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.744	0.839	10.924	0.593	0.593	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.864	-0.891	12.516	0.025	0.025	0.000	0.000	0.000	0.000
255	A	264	ILE	0	-0.041	-0.032	12.333	0.036	0.036	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.055	0.025	9.815	0.099	0.099	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.057	-0.037	9.711	0.197	0.197	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.802	0.887	12.017	-0.304	-0.304	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.026	0.013	7.346	0.041	0.041	0.000	0.000	0.000	0.000
260	A	269	ASN	0	-0.031	-0.024	9.040	0.287	0.287	0.000	0.000	0.000	0.000
261	A	270	PHE	0	-0.062	-0.036	7.783	0.343	0.343	0.000	0.000	0.000	0.000
262	A	271	VAL	0	0.014	0.019	5.145	-0.296	-0.296	0.000	0.000	0.000	0.000
263	A	272	HIS	0	-0.036	-0.030	8.127	0.076	0.076	0.000	0.000	0.000	0.000
264	A	273	PHE	0	-0.002	-0.008	6.584	-0.185	-0.185	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.867	0.908	9.504	-0.367	-0.367	0.000	0.000	0.000	0.000
266	A	275	ASN	0	0.034	0.018	13.099	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	276	VAL	0	0.003	-0.002	15.527	0.040	0.040	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.838	0.925	19.144	0.031	0.031	0.000	0.000	0.000	0.000
269	A	278	TYR	0	0.005	-0.015	20.716	0.008	0.008	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.048	-0.028	25.130	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	280	GLY	0	-0.001	-0.009	28.743	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.953	-0.968	29.145	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	282	HIS	0	0.023	0.013	27.824	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.809	0.896	28.707	0.011	0.011	0.000	0.000	0.000	0.000
275	A	284	PHE	0	-0.034	-0.012	22.585	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	285	GLU	-1	-0.740	-0.867	23.913	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	286	GLU	-1	-0.819	-0.914	20.320	0.144	0.144	0.000	0.000	0.000	0.000
278	A	287	THR	0	0.005	-0.026	19.590	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	288	ALA	0	0.019	0.010	18.196	0.014	0.014	0.000	0.000	0.000	0.000
280	A	289	HIS	0	0.035	0.010	12.785	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	290	PRO	0	0.014	0.000	14.194	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	291	SER	0	0.011	-0.030	14.719	0.038	0.038	0.000	0.000	0.000	0.000
283	A	292	VAL	0	-0.060	-0.020	16.498	0.028	0.028	0.000	0.000	0.000	0.000
284	A	293	ALA	0	0.003	0.010	18.967	0.018	0.018	0.000	0.000	0.000	0.000
285	A	294	GLY	0	0.036	0.040	18.486	0.032	0.032	0.000	0.000	0.000	0.000
286	A	295	SER	0	-0.068	-0.034	19.079	0.002	0.002	0.000	0.000	0.000	0.000
287	A	296	LEU	0	-0.003	0.029	15.238	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	297	ASP	-1	-0.787	-0.889	14.535	-0.513	-0.513	0.000	0.000	0.000	0.000
289	A	298	MET	0	-0.017	-0.007	10.511	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.022	-0.007	9.522	-0.154	-0.154	0.000	0.000	0.000	0.000
291	A	300	GLU	-1	-0.809	-0.905	9.984	-0.692	-0.692	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.023	0.010	9.496	-0.050	-0.050	0.000	0.000	0.000	0.000
293	A	302	MET	0	-0.034	-0.001	3.900	-1.129	-0.674	0.052	-0.109	-0.398	-0.001
294	A	303	GLN	0	-0.070	-0.052	6.186	-0.542	-0.542	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.017	0.014	8.417	-0.100	-0.100	0.000	0.000	0.000	0.000
296	A	305	LEU	0	-0.008	-0.004	3.336	-0.288	0.138	0.023	-0.085	-0.364	0.000
297	A	306	VAL	0	-0.035	-0.023	4.422	-0.492	-0.332	-0.001	-0.011	-0.149	0.000
298	A	307	ASP	-1	-0.795	-0.879	6.042	-0.683	-0.683	0.000	0.000	0.000	0.000
299	A	308	VAL	0	-0.059	-0.017	7.174	0.212	0.212	0.000	0.000	0.000	0.000
300	A	309	GLY	0	-0.031	-0.001	6.659	0.289	0.289	0.000	0.000	0.000	0.000
301	A	310	TYR	0	-0.060	-0.043	2.172	-0.251	0.796	1.199	-0.489	-1.758	-0.001
302	A	311	GLU	-1	-0.741	-0.829	1.912	-24.575	-23.834	13.049	-6.278	-7.512	-0.065
303	A	312	GLY	0	0.033	0.019	3.205	4.720	5.416	0.274	-0.010	-0.960	-0.003
304	A	313	VAL	0	-0.015	-0.003	2.819	0.583	2.353	0.605	-1.079	-1.296	-0.010
305	A	314	ILE	0	0.049	0.025	2.362	-0.307	-2.065	6.558	-1.126	-3.673	0.001
306	A	315	ARG	1	0.763	0.859	5.105	-1.920	-1.890	0.000	-0.034	0.004	0.000
307	A	316	PRO	0	0.020	0.030	8.061	0.058	0.058	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.795	-0.870	10.716	0.467	0.467	0.000	0.000	0.000	0.000
309	A	318	HIS	1	0.802	0.885	14.103	-0.278	-0.278	0.000	0.000	0.000	0.000
310	A	319	GLY	0	0.009	0.025	17.348	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	320	ARG	1	0.780	0.844	18.319	0.086	0.086	0.000	0.000	0.000	0.000
312	A	321	ALA	0	-0.042	-0.004	21.633	0.017	0.017	0.000	0.000	0.000	0.000
313	A	322	ILE	0	-0.001	-0.022	21.030	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	323	TRP	0	-0.030	-0.037	20.698	0.007	0.007	0.000	0.000	0.000	0.000
315	A	324	ASP	-1	-0.873	-0.926	26.925	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	325	GLU	-1	-0.823	-0.914	22.225	0.027	0.027	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.939	0.969	26.697	-0.059	-0.059	0.000	0.000	0.000	0.000
318	A	327	ALA	0	-0.083	-0.043	24.066	0.010	0.010	0.000	0.000	0.000	0.000
319	A	328	MET	0	0.067	0.041	25.374	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	329	PRO	0	0.044	0.020	23.647	0.013	0.013	0.000	0.000	0.000	0.000
321	A	330	GLY	0	-0.026	-0.012	19.513	0.019	0.019	0.000	0.000	0.000	0.000
322	A	331	TYR	0	-0.018	-0.027	18.654	0.035	0.035	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.026	0.028	20.292	0.010	0.010	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.022	-0.010	17.028	0.024	0.024	0.000	0.000	0.000	0.000
325	A	334	TYR	0	-0.019	-0.005	17.321	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	335	ASP	-1	-0.701	-0.840	17.522	-0.095	-0.095	0.000	0.000	0.000	0.000
327	A	336	ARG	1	0.804	0.912	14.186	-0.237	-0.237	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.002	-0.015	13.184	0.002	0.002	0.000	0.000	0.000	0.000
329	A	338	MET	0	-0.044	-0.019	12.966	-0.083	-0.083	0.000	0.000	0.000	0.000
330	A	339	GLY	0	0.046	0.020	12.629	-0.066	-0.066	0.000	0.000	0.000	0.000
331	A	340	LEU	0	-0.028	-0.014	6.829	-0.071	-0.071	0.000	0.000	0.000	0.000
332	A	341	THR	0	-0.015	-0.001	8.331	-0.223	-0.223	0.000	0.000	0.000	0.000
333	A	342	TYR	0	0.042	0.030	9.995	-0.192	-0.192	0.000	0.000	0.000	0.000
334	A	343	ILE	0	0.014	-0.002	6.349	-0.159	-0.159	0.000	0.000	0.000	0.000
335	A	344	GLN	0	-0.026	-0.019	5.241	-0.655	-0.655	0.000	0.000	0.000	0.000
336	A	345	GLY	0	0.019	0.018	6.311	-0.392	-0.392	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.024	-0.006	7.492	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	347	TYR	0	-0.021	-0.038	2.341	-2.100	0.611	4.134	-1.890	-4.956	-0.007
339	A	348	GLU	-1	-0.964	-0.980	5.430	-1.539	-1.539	0.000	0.000	0.000	0.000
340	A	349	ALA	0	-0.008	-0.016	8.121	0.196	0.196	0.000	0.000	0.000	0.000
341	A	350	THR	0	-0.060	-0.038	6.900	0.258	0.258	0.000	0.000	0.000	0.000
342	A	351	LYS	1	0.850	0.911	5.057	4.516	4.516	0.000	0.000	0.000	0.000
343	A	352	ALA	0	-0.016	0.021	8.902	0.289	0.289	0.000	0.000	0.000	0.000
344	A	353	LYS	1	0.844	0.922	11.987	1.251	1.251	0.000	0.000	0.000	0.000

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