FMO DATABASE

FMODB ID: VKR41

Calculation Name: 4EZB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EZB

Chain ID: A

ChEMBL ID:

UniProt ID: Q92PI7

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	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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3609244.861701
FMO2-HF: Nuclear repulsion	3499175.942494
FMO2-HF: Total energy	-110068.919207
FMO2-MP2: Total energy	-110387.63866

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:-8:THR)

Summations of interaction energy for fragment #1(A:-8:THR)

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.
0.328	1.785	0.017	-0.595	-0.88	0.002

Interaction energy analysis for fragmet #1(A:-8:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.039

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	ASN	0	-0.032	-0.036	3.692	0.158	1.396	0.018	-0.563	-0.693	0.002
4	A	-5	LEU	0	0.006	0.002	6.393	0.768	0.768	0.000	0.000	0.000	0.000
5	A	-4	TYR	0	-0.028	-0.018	7.564	0.157	0.157	0.000	0.000	0.000	0.000
6	A	-3	PHE	0	0.035	-0.001	9.609	0.057	0.057	0.000	0.000	0.000	0.000
7	A	-2	GLN	0	-0.002	0.009	4.213	1.057	1.276	-0.001	-0.032	-0.187	0.000
8	A	-1	SER	0	-0.068	-0.024	9.248	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	0	MET	0	-0.021	-0.006	12.229	-0.127	-0.127	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.036	-0.005	14.723	0.067	0.067	0.000	0.000	0.000	0.000
11	A	2	THR	0	0.047	0.005	13.901	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	3	THR	0	-0.022	-0.004	17.151	0.040	0.040	0.000	0.000	0.000	0.000
13	A	4	ILE	0	0.024	0.016	16.374	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	5	ALA	0	0.003	0.004	20.917	0.014	0.014	0.000	0.000	0.000	0.000
15	A	6	PHE	0	-0.003	-0.010	20.592	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	7	ILE	0	-0.002	0.002	25.633	0.005	0.005	0.000	0.000	0.000	0.000
17	A	8	GLY	0	0.021	0.014	29.033	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	9	PHE	0	0.034	-0.004	25.518	0.002	0.002	0.000	0.000	0.000	0.000
19	A	10	GLY	0	0.023	0.013	29.577	0.005	0.005	0.000	0.000	0.000	0.000
20	A	11	GLU	-1	-0.883	-0.954	28.506	0.019	0.019	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.016	-0.004	25.696	0.008	0.008	0.000	0.000	0.000	0.000
22	A	13	ALA	0	0.053	0.025	24.085	0.001	0.001	0.000	0.000	0.000	0.000
23	A	14	GLN	0	-0.029	-0.004	23.931	0.014	0.014	0.000	0.000	0.000	0.000
24	A	15	SER	0	-0.014	-0.028	22.951	0.011	0.011	0.000	0.000	0.000	0.000
25	A	16	ILE	0	-0.019	-0.008	18.684	0.016	0.016	0.000	0.000	0.000	0.000
26	A	17	ALA	0	0.029	0.009	19.122	0.022	0.022	0.000	0.000	0.000	0.000
27	A	18	GLY	0	0.021	0.008	20.459	0.027	0.027	0.000	0.000	0.000	0.000
28	A	19	GLY	0	-0.062	-0.020	17.563	0.028	0.028	0.000	0.000	0.000	0.000
29	A	20	LEU	0	0.030	-0.001	14.617	0.048	0.048	0.000	0.000	0.000	0.000
30	A	21	GLY	0	0.030	0.022	16.621	0.051	0.051	0.000	0.000	0.000	0.000
31	A	22	GLY	0	-0.035	-0.016	18.826	0.012	0.012	0.000	0.000	0.000	0.000
32	A	23	ARG	1	0.847	0.916	13.243	-0.331	-0.331	0.000	0.000	0.000	0.000
33	A	24	ASN	0	-0.031	-0.007	15.320	0.018	0.018	0.000	0.000	0.000	0.000
34	A	25	ALA	0	0.021	0.014	12.816	0.045	0.045	0.000	0.000	0.000	0.000
35	A	26	ALA	0	0.028	0.012	14.000	0.015	0.015	0.000	0.000	0.000	0.000
36	A	27	ARG	1	0.931	0.977	16.762	-0.255	-0.255	0.000	0.000	0.000	0.000
37	A	28	LEU	0	0.025	0.022	18.418	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	29	ALA	0	0.043	0.020	21.989	0.002	0.002	0.000	0.000	0.000	0.000
39	A	30	ALA	0	0.000	-0.005	25.203	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	31	TYR	0	0.029	0.033	27.861	0.000	0.000	0.000	0.000	0.000	0.000
41	A	32	ASP	-1	-0.763	-0.873	31.124	0.011	0.011	0.000	0.000	0.000	0.000
42	A	33	LEU	0	0.056	0.026	33.521	0.002	0.002	0.000	0.000	0.000	0.000
43	A	34	ARG	1	0.820	0.865	32.596	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	35	PHE	0	-0.007	-0.002	30.602	0.003	0.003	0.000	0.000	0.000	0.000
45	A	36	ASN	0	-0.023	-0.013	36.633	0.006	0.006	0.000	0.000	0.000	0.000
46	A	37	ASP	-1	-0.854	-0.906	40.139	0.017	0.017	0.000	0.000	0.000	0.000
47	A	38	PRO	0	0.002	-0.015	41.603	0.003	0.003	0.000	0.000	0.000	0.000
48	A	39	ALA	0	-0.043	-0.012	43.725	0.003	0.003	0.000	0.000	0.000	0.000
49	A	40	ALA	0	-0.018	-0.018	38.782	0.001	0.001	0.000	0.000	0.000	0.000
50	A	41	SER	0	-0.047	-0.017	38.087	0.006	0.006	0.000	0.000	0.000	0.000
51	A	42	GLY	0	0.012	0.002	37.180	0.004	0.004	0.000	0.000	0.000	0.000
52	A	43	ALA	0	0.006	-0.010	36.889	0.005	0.005	0.000	0.000	0.000	0.000
53	A	44	LEU	0	-0.019	0.000	32.394	0.004	0.004	0.000	0.000	0.000	0.000
54	A	45	ARG	1	0.846	0.894	32.467	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	46	ALA	0	-0.011	0.010	32.309	0.008	0.008	0.000	0.000	0.000	0.000
56	A	47	ARG	1	0.850	0.912	29.172	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	48	ALA	0	-0.004	-0.006	28.168	0.008	0.008	0.000	0.000	0.000	0.000
58	A	49	ALA	0	0.018	0.019	27.338	0.012	0.012	0.000	0.000	0.000	0.000
59	A	50	GLU	-1	-0.901	-0.920	27.666	0.104	0.104	0.000	0.000	0.000	0.000
60	A	51	LEU	0	-0.075	-0.044	24.083	0.010	0.010	0.000	0.000	0.000	0.000
61	A	52	GLY	0	-0.009	0.006	23.073	0.015	0.015	0.000	0.000	0.000	0.000
62	A	53	VAL	0	-0.074	-0.044	23.328	0.010	0.010	0.000	0.000	0.000	0.000
63	A	54	GLU	-1	-0.929	-0.963	25.302	0.085	0.085	0.000	0.000	0.000	0.000
64	A	55	PRO	0	-0.048	-0.034	27.909	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	56	LEU	0	0.009	0.026	28.417	0.001	0.001	0.000	0.000	0.000	0.000
66	A	57	ASP	-1	-0.812	-0.909	32.231	0.037	0.037	0.000	0.000	0.000	0.000
67	A	58	ASP	-1	-0.861	-0.940	34.894	0.005	0.005	0.000	0.000	0.000	0.000
68	A	59	VAL	0	-0.029	-0.009	32.893	0.003	0.003	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.020	0.001	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	61	GLY	0	-0.045	-0.014	31.771	0.002	0.002	0.000	0.000	0.000	0.000
71	A	62	ILE	0	-0.034	-0.023	28.028	0.007	0.007	0.000	0.000	0.000	0.000
72	A	63	ALA	0	-0.007	0.010	27.708	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	64	CYS	0	-0.073	-0.040	26.392	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.053	-0.019	23.474	0.013	0.013	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.796	-0.873	19.638	0.043	0.043	0.000	0.000	0.000	0.000
76	A	67	VAL	0	-0.015	-0.025	17.966	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	68	VAL	0	0.023	0.020	21.232	0.023	0.023	0.000	0.000	0.000	0.000
78	A	69	LEU	0	-0.010	0.006	19.513	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	70	SER	0	-0.020	0.002	23.924	0.018	0.018	0.000	0.000	0.000	0.000
80	A	71	LEU	0	-0.009	-0.010	23.849	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	72	VAL	0	0.016	0.003	28.186	0.012	0.012	0.000	0.000	0.000	0.000
82	A	73	VAL	0	-0.014	-0.007	31.974	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	74	GLY	0	0.094	0.040	33.949	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	75	ALA	0	-0.006	0.000	34.899	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	76	ALA	0	-0.021	-0.012	35.773	0.000	0.000	0.000	0.000	0.000	0.000
86	A	77	THR	0	-0.023	-0.013	32.055	0.000	0.000	0.000	0.000	0.000	0.000
87	A	78	LYS	1	0.975	0.987	34.089	0.052	0.052	0.000	0.000	0.000	0.000
88	A	79	ALA	0	0.023	0.017	36.425	0.000	0.000	0.000	0.000	0.000	0.000
89	A	80	VAL	0	0.037	0.018	31.677	0.003	0.003	0.000	0.000	0.000	0.000
90	A	81	ALA	0	0.005	0.006	32.441	0.002	0.002	0.000	0.000	0.000	0.000
91	A	82	ALA	0	-0.007	-0.017	33.432	0.000	0.000	0.000	0.000	0.000	0.000
92	A	83	SER	0	-0.067	-0.034	35.329	0.004	0.004	0.000	0.000	0.000	0.000
93	A	84	ALA	0	0.027	0.005	30.808	0.004	0.004	0.000	0.000	0.000	0.000
94	A	85	ALA	0	0.005	0.017	32.705	0.002	0.002	0.000	0.000	0.000	0.000
95	A	86	PRO	0	-0.033	-0.022	33.468	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	87	HIS	0	0.006	-0.001	32.645	0.004	0.004	0.000	0.000	0.000	0.000
97	A	88	LEU	0	-0.055	-0.006	27.767	0.005	0.005	0.000	0.000	0.000	0.000
98	A	89	SER	0	0.062	0.024	26.977	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	90	ASP	-1	-0.794	-0.907	27.996	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	91	GLU	-1	-0.959	-0.967	23.077	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	92	ALA	0	-0.030	0.007	23.158	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	93	VAL	0	-0.025	-0.016	20.836	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	94	PHE	0	0.018	0.012	23.323	0.015	0.015	0.000	0.000	0.000	0.000
104	A	95	ILE	0	0.024	-0.003	19.440	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	96	ASP	-1	-0.777	-0.885	23.912	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	97	LEU	0	0.000	-0.004	21.544	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	98	ASN	0	-0.031	-0.014	25.539	0.010	0.010	0.000	0.000	0.000	0.000
108	A	99	SER	0	-0.043	-0.022	28.998	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	100	VAL	0	-0.022	-0.004	30.503	0.007	0.007	0.000	0.000	0.000	0.000
110	A	101	GLY	0	0.096	0.050	31.069	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	102	PRO	0	0.029	0.004	30.972	0.002	0.002	0.000	0.000	0.000	0.000
112	A	103	ASP	-1	-0.799	-0.888	32.201	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	104	THR	0	-0.046	-0.059	34.406	0.005	0.005	0.000	0.000	0.000	0.000
114	A	105	LYS	1	0.738	0.877	26.854	0.116	0.116	0.000	0.000	0.000	0.000
115	A	106	ALA	0	0.020	0.016	31.693	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	107	LEU	0	-0.034	-0.019	33.504	0.004	0.004	0.000	0.000	0.000	0.000
117	A	108	ALA	0	-0.032	-0.016	31.623	0.005	0.005	0.000	0.000	0.000	0.000
118	A	109	ALA	0	0.001	-0.002	30.620	0.003	0.003	0.000	0.000	0.000	0.000
119	A	110	GLY	0	0.000	0.000	31.732	0.001	0.001	0.000	0.000	0.000	0.000
120	A	111	ALA	0	0.009	-0.004	34.959	0.004	0.004	0.000	0.000	0.000	0.000
121	A	112	ILE	0	-0.017	0.002	29.139	0.004	0.004	0.000	0.000	0.000	0.000
122	A	113	ALA	0	-0.023	0.001	32.635	0.001	0.001	0.000	0.000	0.000	0.000
123	A	114	THR	0	-0.126	-0.067	33.850	0.004	0.004	0.000	0.000	0.000	0.000
124	A	115	GLY	0	0.002	0.006	34.381	0.007	0.007	0.000	0.000	0.000	0.000
125	A	116	LYS	1	0.819	0.887	31.483	0.031	0.031	0.000	0.000	0.000	0.000
126	A	117	GLY	0	0.030	0.044	28.182	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	118	SER	0	-0.033	-0.013	24.746	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	119	PHE	0	0.018	0.008	26.461	0.007	0.007	0.000	0.000	0.000	0.000
129	A	120	VAL	0	-0.049	-0.020	20.494	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	121	GLU	-1	-0.738	-0.840	23.928	-0.153	-0.153	0.000	0.000	0.000	0.000
131	A	122	GLY	0	0.055	0.016	22.470	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	123	ALA	0	-0.041	-0.028	22.371	0.027	0.027	0.000	0.000	0.000	0.000
133	A	124	VAL	0	0.025	0.025	21.952	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	125	MET	0	-0.006	-0.006	20.998	0.022	0.022	0.000	0.000	0.000	0.000
135	A	126	ALA	0	-0.022	-0.001	22.069	0.007	0.007	0.000	0.000	0.000	0.000
136	A	127	ARG	1	0.952	0.964	23.924	0.022	0.022	0.000	0.000	0.000	0.000
137	A	128	VAL	0	0.088	0.041	22.062	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	129	PRO	0	0.006	0.005	22.841	0.007	0.007	0.000	0.000	0.000	0.000
139	A	130	PRO	0	-0.066	-0.033	23.626	0.011	0.011	0.000	0.000	0.000	0.000
140	A	131	TYR	0	0.006	0.004	18.361	0.003	0.003	0.000	0.000	0.000	0.000
141	A	132	ALA	0	-0.005	0.000	18.440	0.011	0.011	0.000	0.000	0.000	0.000
142	A	133	GLU	-1	-0.785	-0.879	14.341	0.141	0.141	0.000	0.000	0.000	0.000
143	A	134	LYS	1	0.805	0.883	11.586	-0.206	-0.206	0.000	0.000	0.000	0.000
144	A	135	VAL	0	-0.037	-0.015	15.517	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	136	PRO	0	0.023	0.024	16.816	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	137	ILE	0	-0.038	-0.019	17.076	0.045	0.045	0.000	0.000	0.000	0.000
147	A	138	LEU	0	0.030	0.030	17.514	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	139	VAL	0	0.037	0.000	17.498	0.045	0.045	0.000	0.000	0.000	0.000
149	A	140	ALA	0	-0.006	0.004	20.278	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	141	GLY	0	0.025	0.008	22.545	0.033	0.033	0.000	0.000	0.000	0.000
151	A	142	ARG	1	0.978	0.981	22.270	0.142	0.142	0.000	0.000	0.000	0.000
152	A	143	ARG	1	0.777	0.830	20.177	0.135	0.135	0.000	0.000	0.000	0.000
153	A	144	ALA	0	0.016	0.026	18.913	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	145	VAL	0	0.045	0.013	14.473	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	146	GLU	-1	-0.823	-0.871	14.412	-0.307	-0.307	0.000	0.000	0.000	0.000
156	A	147	VAL	0	0.019	-0.004	14.700	0.006	0.006	0.000	0.000	0.000	0.000
157	A	148	ALA	0	0.000	0.007	13.442	0.041	0.041	0.000	0.000	0.000	0.000
158	A	149	GLU	-1	-0.861	-0.929	9.245	-1.819	-1.819	0.000	0.000	0.000	0.000
159	A	150	ARG	1	0.806	0.896	10.091	0.052	0.052	0.000	0.000	0.000	0.000
160	A	151	LEU	0	-0.002	-0.025	11.522	0.158	0.158	0.000	0.000	0.000	0.000
161	A	152	ASN	0	0.043	0.018	8.629	0.359	0.359	0.000	0.000	0.000	0.000
162	A	153	ALA	0	0.009	0.014	6.885	0.052	0.052	0.000	0.000	0.000	0.000
163	A	154	LEU	0	-0.096	-0.038	7.919	0.528	0.528	0.000	0.000	0.000	0.000
164	A	155	GLY	0	-0.040	-0.009	9.071	0.065	0.065	0.000	0.000	0.000	0.000
165	A	156	MET	0	-0.052	-0.011	9.958	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	157	ASN	0	-0.042	-0.025	11.260	-0.185	-0.185	0.000	0.000	0.000	0.000
167	A	158	LEU	0	-0.019	-0.010	12.855	0.061	0.061	0.000	0.000	0.000	0.000
168	A	159	GLU	-1	-0.911	-0.951	13.016	-0.587	-0.587	0.000	0.000	0.000	0.000
169	A	160	ALA	0	-0.008	-0.009	15.173	0.090	0.090	0.000	0.000	0.000	0.000
170	A	161	VAL	0	-0.004	-0.008	17.251	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	162	GLY	0	-0.022	-0.015	20.144	0.023	0.023	0.000	0.000	0.000	0.000
172	A	163	GLU	-1	-0.922	-0.954	22.051	-0.315	-0.315	0.000	0.000	0.000	0.000
173	A	164	THR	0	-0.036	-0.022	23.821	0.026	0.026	0.000	0.000	0.000	0.000
174	A	165	PRO	0	-0.025	-0.009	26.375	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	166	GLY	0	0.027	0.005	27.234	0.013	0.013	0.000	0.000	0.000	0.000
176	A	167	GLN	0	0.043	0.020	25.196	0.000	0.000	0.000	0.000	0.000	0.000
177	A	168	ALA	0	0.027	0.026	23.002	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	169	SER	0	-0.034	-0.054	24.538	0.008	0.008	0.000	0.000	0.000	0.000
179	A	170	SER	0	-0.016	-0.034	27.641	0.012	0.012	0.000	0.000	0.000	0.000
180	A	171	LEU	0	0.005	0.012	22.640	0.010	0.010	0.000	0.000	0.000	0.000
181	A	172	LYS	1	0.889	0.940	25.553	0.115	0.115	0.000	0.000	0.000	0.000
182	A	173	MET	0	-0.010	-0.008	26.859	0.008	0.008	0.000	0.000	0.000	0.000
183	A	174	ILE	0	0.034	0.003	29.945	0.009	0.009	0.000	0.000	0.000	0.000
184	A	175	ARG	1	0.943	0.987	24.619	0.159	0.159	0.000	0.000	0.000	0.000
185	A	176	SER	0	0.013	-0.005	29.023	0.006	0.006	0.000	0.000	0.000	0.000
186	A	177	VAL	0	0.029	0.022	31.677	0.008	0.008	0.000	0.000	0.000	0.000
187	A	178	MET	0	0.024	0.012	31.451	0.007	0.007	0.000	0.000	0.000	0.000
188	A	179	ILE	0	-0.044	-0.017	28.022	0.006	0.006	0.000	0.000	0.000	0.000
189	A	180	LYS	1	0.853	0.900	31.116	0.090	0.090	0.000	0.000	0.000	0.000
190	A	181	GLY	0	0.038	0.030	35.675	0.006	0.006	0.000	0.000	0.000	0.000
191	A	182	VAL	0	0.006	-0.006	35.159	0.005	0.005	0.000	0.000	0.000	0.000
192	A	183	GLU	-1	-0.777	-0.833	36.180	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	184	ALA	0	0.020	0.007	38.308	0.005	0.005	0.000	0.000	0.000	0.000
194	A	185	LEU	0	0.002	0.001	39.785	0.003	0.003	0.000	0.000	0.000	0.000
195	A	186	LEU	0	-0.012	-0.001	38.614	0.004	0.004	0.000	0.000	0.000	0.000
196	A	187	ILE	0	-0.009	0.004	41.608	0.004	0.004	0.000	0.000	0.000	0.000
197	A	188	GLU	-1	-0.919	-0.947	44.491	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	189	ALA	0	0.003	0.006	45.397	0.003	0.003	0.000	0.000	0.000	0.000
199	A	190	LEU	0	0.016	-0.005	43.179	0.003	0.003	0.000	0.000	0.000	0.000
200	A	191	SER	0	-0.024	-0.021	47.417	0.003	0.003	0.000	0.000	0.000	0.000
201	A	192	SER	0	-0.001	-0.012	49.862	0.003	0.003	0.000	0.000	0.000	0.000
202	A	193	ALA	0	-0.008	-0.008	49.978	0.002	0.002	0.000	0.000	0.000	0.000
203	A	194	GLU	-1	-0.837	-0.886	50.942	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	195	ARG	1	0.839	0.917	52.793	0.026	0.026	0.000	0.000	0.000	0.000
205	A	196	ALA	0	-0.056	-0.021	55.062	0.001	0.001	0.000	0.000	0.000	0.000
206	A	197	GLY	0	-0.014	0.007	55.715	0.000	0.000	0.000	0.000	0.000	0.000
207	A	198	VAL	0	-0.057	-0.040	52.940	0.000	0.000	0.000	0.000	0.000	0.000
208	A	199	THR	0	0.036	-0.005	48.048	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	200	GLU	-1	-0.742	-0.842	47.448	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	201	ARG	1	0.965	0.984	48.491	0.026	0.026	0.000	0.000	0.000	0.000
211	A	202	ILE	0	0.011	0.009	46.916	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	203	LEU	0	0.008	0.015	42.954	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	204	ASP	-1	-0.834	-0.903	44.238	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	205	SER	0	-0.042	-0.006	45.595	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	206	VAL	0	-0.002	-0.010	40.878	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	207	GLN	0	-0.027	-0.021	38.484	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	208	GLU	-1	-0.973	-0.997	41.365	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	209	THR	0	-0.077	-0.030	42.173	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	210	PHE	0	-0.060	-0.036	37.589	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	211	PRO	0	0.043	0.027	38.125	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	212	GLY	0	-0.067	-0.030	34.099	0.001	0.001	0.000	0.000	0.000	0.000
222	A	213	LEU	0	-0.019	0.002	31.337	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	214	ASP	-1	-0.786	-0.875	34.787	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	215	TRP	0	0.008	-0.039	36.580	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	216	ARG	1	0.743	0.849	38.795	0.035	0.035	0.000	0.000	0.000	0.000
226	A	217	ASP	-1	-0.847	-0.909	34.807	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	218	VAL	0	-0.083	-0.041	34.027	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	219	ALA	0	0.002	-0.008	36.115	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	220	ASP	-1	-0.835	-0.909	38.081	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	221	TYR	0	-0.004	0.000	29.512	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	222	TYR	0	-0.019	-0.027	30.578	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	223	LEU	0	0.012	0.023	36.389	0.000	0.000	0.000	0.000	0.000	0.000
233	A	224	SER	0	-0.036	-0.006	36.593	0.003	0.003	0.000	0.000	0.000	0.000
234	A	225	ARG	1	0.860	0.921	29.549	0.050	0.050	0.000	0.000	0.000	0.000
235	A	226	THR	0	-0.023	-0.036	36.409	0.001	0.001	0.000	0.000	0.000	0.000
236	A	227	PHE	0	-0.042	-0.018	39.584	0.002	0.002	0.000	0.000	0.000	0.000
237	A	228	GLU	-1	-0.860	-0.923	35.744	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	229	HIS	0	-0.099	-0.064	33.369	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	230	GLY	0	0.074	0.034	37.236	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	231	ALA	0	0.005	0.005	39.727	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	232	ARG	1	0.944	0.951	34.181	0.025	0.025	0.000	0.000	0.000	0.000
242	A	233	ARG	1	0.851	0.910	31.979	0.056	0.056	0.000	0.000	0.000	0.000
243	A	234	VAL	0	0.018	0.024	36.266	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	235	THR	0	-0.025	0.004	36.483	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	236	GLU	-1	-0.823	-0.910	30.997	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	237	MET	0	-0.076	-0.014	34.671	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	238	THR	0	-0.035	-0.035	36.999	0.000	0.000	0.000	0.000	0.000	0.000
248	A	239	GLU	-1	-0.910	-0.953	33.431	-0.072	-0.072	0.000	0.000	0.000	0.000
249	A	240	ALA	0	-0.013	-0.010	34.206	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	241	ALA	0	-0.003	-0.009	35.488	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	242	GLU	-1	-0.765	-0.863	38.476	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	243	THR	0	-0.053	-0.021	32.537	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	244	ILE	0	-0.034	0.002	35.730	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	245	GLU	-1	-0.765	-0.867	37.390	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	246	SER	0	-0.130	-0.074	36.605	0.000	0.000	0.000	0.000	0.000	0.000
256	A	247	PHE	0	-0.049	-0.030	32.310	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	248	GLY	0	-0.023	-0.005	38.303	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	249	LEU	0	-0.059	-0.018	37.838	0.002	0.002	0.000	0.000	0.000	0.000
259	A	250	ASN	0	0.013	0.000	41.756	0.003	0.003	0.000	0.000	0.000	0.000
260	A	251	ALA	0	0.042	0.023	40.372	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	252	PRO	0	0.011	0.004	41.988	0.002	0.002	0.000	0.000	0.000	0.000
262	A	253	MET	0	0.032	0.013	40.403	0.003	0.003	0.000	0.000	0.000	0.000
263	A	254	SER	0	0.021	-0.003	37.769	0.001	0.001	0.000	0.000	0.000	0.000
264	A	255	ARG	1	0.747	0.827	39.995	0.062	0.062	0.000	0.000	0.000	0.000
265	A	256	ALA	0	0.054	0.038	43.186	0.003	0.003	0.000	0.000	0.000	0.000
266	A	257	ALA	0	0.025	0.013	39.780	0.003	0.003	0.000	0.000	0.000	0.000
267	A	258	CYS	0	-0.061	-0.018	40.576	0.004	0.004	0.000	0.000	0.000	0.000
268	A	259	GLU	-1	-0.884	-0.944	41.663	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	260	THR	0	-0.024	-0.018	43.529	0.003	0.003	0.000	0.000	0.000	0.000
270	A	261	ILE	0	-0.013	-0.015	38.098	0.003	0.003	0.000	0.000	0.000	0.000
271	A	262	ALA	0	0.003	-0.003	42.349	0.003	0.003	0.000	0.000	0.000	0.000
272	A	263	ALA	0	-0.013	-0.006	44.347	0.003	0.003	0.000	0.000	0.000	0.000
273	A	264	ALA	0	0.017	0.003	44.194	0.003	0.003	0.000	0.000	0.000	0.000
274	A	265	HIS	0	-0.063	-0.035	41.734	0.003	0.003	0.000	0.000	0.000	0.000
275	A	266	ALA	0	-0.029	-0.011	44.518	0.003	0.003	0.000	0.000	0.000	0.000
276	A	267	ALA	0	-0.012	0.001	47.925	0.002	0.002	0.000	0.000	0.000	0.000
277	A	268	MET	0	0.005	0.008	42.932	0.002	0.002	0.000	0.000	0.000	0.000
278	A	269	LYS	1	0.871	0.921	45.920	0.013	0.013	0.000	0.000	0.000	0.000
279	A	270	ASP	-1	-0.903	-0.938	48.109	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	271	GLN	0	-0.001	-0.004	49.806	0.001	0.001	0.000	0.000	0.000	0.000
281	A	272	GLY	0	-0.040	-0.014	50.084	0.000	0.000	0.000	0.000	0.000	0.000
282	A	273	LEU	0	-0.016	0.015	45.714	0.000	0.000	0.000	0.000	0.000	0.000
283	A	274	SER	0	-0.004	-0.009	43.027	0.001	0.001	0.000	0.000	0.000	0.000
284	A	275	VAL	0	-0.001	-0.015	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	276	ASN	0	-0.042	-0.032	39.348	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	277	ASP	-1	-0.832	-0.913	40.587	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	278	GLY	0	0.019	0.019	41.248	0.000	0.000	0.000	0.000	0.000	0.000
288	A	279	TYR	0	-0.064	-0.090	42.149	0.001	0.001	0.000	0.000	0.000	0.000
289	A	280	ARG	1	0.917	0.961	42.666	0.025	0.025	0.000	0.000	0.000	0.000
290	A	281	GLY	0	0.036	0.037	45.923	0.001	0.001	0.000	0.000	0.000	0.000
291	A	282	PHE	0	0.013	-0.016	40.784	0.000	0.000	0.000	0.000	0.000	0.000
292	A	283	VAL	0	0.014	0.012	45.655	0.000	0.000	0.000	0.000	0.000	0.000
293	A	284	PRO	0	0.002	0.005	48.109	0.000	0.000	0.000	0.000	0.000	0.000
294	A	285	VAL	0	0.011	0.009	49.261	0.001	0.001	0.000	0.000	0.000	0.000
295	A	286	LEU	0	0.021	0.013	45.174	0.000	0.000	0.000	0.000	0.000	0.000
296	A	287	ALA	0	0.022	0.011	49.907	0.000	0.000	0.000	0.000	0.000	0.000
297	A	288	ARG	1	0.751	0.866	52.625	0.020	0.020	0.000	0.000	0.000	0.000
298	A	289	ARG	1	0.808	0.911	51.558	0.016	0.016	0.000	0.000	0.000	0.000
299	A	290	LEU	0	-0.047	-0.010	48.221	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:THR)