FMO DATABASE

FMODB ID: YNY22

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3607586.076366
FMO2-HF: Nuclear repulsion	3497518.356995
FMO2-HF: Total energy	-110067.719371
FMO2-MP2: Total energy	-110386.433792

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.
-0.275	1.161	0.019	-0.592	-0.863	0.001

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 : -0.042 / q_NPA : -0.040

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	-0.024	-0.022	3.667	-0.271	0.958	0.020	-0.564	-0.685	0.001
4	A	-5	LEU	0	0.018	0.003	6.368	0.796	0.796	0.000	0.000	0.000	0.000
5	A	-4	TYR	0	-0.035	-0.018	7.545	0.196	0.196	0.000	0.000	0.000	0.000
6	A	-3	PHE	0	0.047	0.007	9.543	0.060	0.060	0.000	0.000	0.000	0.000
7	A	-2	GLN	0	0.008	0.019	4.252	0.664	0.871	-0.001	-0.028	-0.178	0.000
8	A	-1	SER	0	-0.103	-0.044	9.248	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	0	MET	0	-0.015	-0.005	12.220	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.050	-0.010	14.666	0.064	0.064	0.000	0.000	0.000	0.000
11	A	2	THR	0	0.036	-0.003	14.020	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	3	THR	0	-0.019	-0.013	17.151	0.042	0.042	0.000	0.000	0.000	0.000
13	A	4	ILE	0	0.018	0.018	16.445	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	5	ALA	0	0.004	0.004	20.943	0.012	0.012	0.000	0.000	0.000	0.000
15	A	6	PHE	0	-0.004	-0.013	20.756	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	7	ILE	0	-0.001	0.004	25.658	0.001	0.001	0.000	0.000	0.000	0.000
17	A	8	GLY	0	0.015	0.010	29.057	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	9	PHE	0	0.017	-0.011	25.421	0.004	0.004	0.000	0.000	0.000	0.000
19	A	10	GLY	0	0.000	-0.010	29.598	0.002	0.002	0.000	0.000	0.000	0.000
20	A	11	GLU	-1	-0.886	-0.955	28.525	0.052	0.052	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.012	0.000	25.627	0.010	0.010	0.000	0.000	0.000	0.000
22	A	13	ALA	0	0.048	0.026	24.105	0.005	0.005	0.000	0.000	0.000	0.000
23	A	14	GLN	0	-0.025	0.002	23.951	0.015	0.015	0.000	0.000	0.000	0.000
24	A	15	SER	0	-0.013	-0.028	22.884	0.013	0.013	0.000	0.000	0.000	0.000
25	A	16	ILE	0	-0.013	-0.002	18.718	0.019	0.019	0.000	0.000	0.000	0.000
26	A	17	ALA	0	0.027	0.003	19.140	0.026	0.026	0.000	0.000	0.000	0.000
27	A	18	GLY	0	0.015	0.006	20.476	0.024	0.024	0.000	0.000	0.000	0.000
28	A	19	GLY	0	-0.068	-0.029	17.572	0.024	0.024	0.000	0.000	0.000	0.000
29	A	20	LEU	0	0.020	-0.004	15.037	0.048	0.048	0.000	0.000	0.000	0.000
30	A	21	GLY	0	0.032	0.026	16.638	0.046	0.046	0.000	0.000	0.000	0.000
31	A	22	GLY	0	-0.051	-0.027	18.866	0.008	0.008	0.000	0.000	0.000	0.000
32	A	23	ARG	1	0.882	0.936	13.267	-0.410	-0.410	0.000	0.000	0.000	0.000
33	A	24	ASN	0	-0.019	0.004	15.331	0.015	0.015	0.000	0.000	0.000	0.000
34	A	25	ALA	0	0.016	0.008	12.873	0.039	0.039	0.000	0.000	0.000	0.000
35	A	26	ALA	0	0.030	0.008	14.021	0.017	0.017	0.000	0.000	0.000	0.000
36	A	27	ARG	1	0.935	0.983	16.784	-0.252	-0.252	0.000	0.000	0.000	0.000
37	A	28	LEU	0	0.020	0.019	18.700	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	29	ALA	0	0.046	0.022	22.010	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	30	ALA	0	-0.001	-0.006	25.226	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	31	TYR	0	0.034	0.035	27.884	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	32	ASP	-1	-0.784	-0.912	31.148	0.035	0.035	0.000	0.000	0.000	0.000
42	A	33	LEU	0	0.046	0.021	33.544	0.001	0.001	0.000	0.000	0.000	0.000
43	A	34	ARG	1	0.861	0.921	32.837	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	35	PHE	0	-0.034	-0.021	30.734	0.003	0.003	0.000	0.000	0.000	0.000
45	A	36	ASN	0	-0.009	0.000	36.655	0.004	0.004	0.000	0.000	0.000	0.000
46	A	37	ASP	-1	-0.867	-0.916	40.160	0.028	0.028	0.000	0.000	0.000	0.000
47	A	38	PRO	0	0.001	-0.016	41.623	0.004	0.004	0.000	0.000	0.000	0.000
48	A	39	ALA	0	-0.038	-0.009	43.744	0.002	0.002	0.000	0.000	0.000	0.000
49	A	40	ALA	0	-0.030	-0.023	38.739	0.002	0.002	0.000	0.000	0.000	0.000
50	A	41	SER	0	-0.013	0.010	38.120	0.006	0.006	0.000	0.000	0.000	0.000
51	A	42	GLY	0	0.021	0.003	37.198	0.005	0.005	0.000	0.000	0.000	0.000
52	A	43	ALA	0	0.011	-0.008	36.906	0.005	0.005	0.000	0.000	0.000	0.000
53	A	44	LEU	0	-0.020	-0.003	32.589	0.005	0.005	0.000	0.000	0.000	0.000
54	A	45	ARG	1	0.948	0.971	32.485	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	46	ALA	0	-0.005	0.013	32.326	0.007	0.007	0.000	0.000	0.000	0.000
56	A	47	ARG	1	0.973	0.994	29.101	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	48	ALA	0	-0.005	0.001	28.186	0.009	0.009	0.000	0.000	0.000	0.000
58	A	49	ALA	0	0.006	0.013	27.355	0.012	0.012	0.000	0.000	0.000	0.000
59	A	50	GLU	-1	-1.013	-1.002	27.680	0.137	0.137	0.000	0.000	0.000	0.000
60	A	51	LEU	0	-0.066	-0.039	23.961	0.010	0.010	0.000	0.000	0.000	0.000
61	A	52	GLY	0	-0.013	0.004	23.088	0.017	0.017	0.000	0.000	0.000	0.000
62	A	53	VAL	0	-0.063	-0.036	23.321	0.011	0.011	0.000	0.000	0.000	0.000
63	A	54	GLU	-1	-0.933	-0.971	25.320	0.088	0.088	0.000	0.000	0.000	0.000
64	A	55	PRO	0	-0.073	-0.048	27.929	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	56	LEU	0	0.010	0.029	28.334	0.000	0.000	0.000	0.000	0.000	0.000
66	A	57	ASP	-1	-0.951	-0.986	32.254	0.038	0.038	0.000	0.000	0.000	0.000
67	A	58	ASP	-1	-0.823	-0.929	34.942	0.017	0.017	0.000	0.000	0.000	0.000
68	A	59	VAL	0	-0.030	-0.017	32.821	0.003	0.003	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.026	0.006	32.548	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	61	GLY	0	-0.039	-0.014	31.797	0.001	0.001	0.000	0.000	0.000	0.000
71	A	62	ILE	0	-0.033	-0.023	28.112	0.008	0.008	0.000	0.000	0.000	0.000
72	A	63	ALA	0	-0.011	0.006	27.734	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	64	CYS	0	-0.074	-0.037	26.369	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.061	-0.022	23.469	0.013	0.013	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.828	-0.902	19.513	0.069	0.069	0.000	0.000	0.000	0.000
76	A	67	VAL	0	-0.024	-0.023	17.945	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	68	VAL	0	0.021	0.016	21.259	0.022	0.022	0.000	0.000	0.000	0.000
78	A	69	LEU	0	-0.011	0.005	19.653	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	70	SER	0	-0.005	0.002	23.950	0.014	0.014	0.000	0.000	0.000	0.000
80	A	71	LEU	0	-0.007	-0.013	23.836	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	72	VAL	0	0.000	-0.002	28.210	0.009	0.009	0.000	0.000	0.000	0.000
82	A	73	VAL	0	-0.006	-0.004	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	74	GLY	0	0.091	0.038	33.991	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.004	-0.002	34.949	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	76	ALA	0	-0.027	-0.015	35.860	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	77	THR	0	-0.020	-0.003	32.128	0.000	0.000	0.000	0.000	0.000	0.000
87	A	78	LYS	1	0.983	0.988	34.116	0.032	0.032	0.000	0.000	0.000	0.000
88	A	79	ALA	0	0.017	0.014	36.389	0.000	0.000	0.000	0.000	0.000	0.000
89	A	80	VAL	0	0.027	0.009	31.635	0.002	0.002	0.000	0.000	0.000	0.000
90	A	81	ALA	0	0.009	0.006	32.458	0.002	0.002	0.000	0.000	0.000	0.000
91	A	82	ALA	0	-0.012	-0.020	33.460	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	83	SER	0	-0.060	-0.020	35.297	0.002	0.002	0.000	0.000	0.000	0.000
93	A	84	ALA	0	0.027	0.002	30.832	0.003	0.003	0.000	0.000	0.000	0.000
94	A	85	ALA	0	0.000	0.016	32.733	0.002	0.002	0.000	0.000	0.000	0.000
95	A	86	PRO	0	-0.038	-0.021	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	87	HIS	0	0.002	-0.007	32.728	0.002	0.002	0.000	0.000	0.000	0.000
97	A	88	LEU	0	-0.050	-0.007	27.833	0.005	0.005	0.000	0.000	0.000	0.000
98	A	89	SER	0	0.067	0.033	26.826	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	90	ASP	-1	-0.942	-0.998	27.996	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	91	GLU	-1	-0.919	-0.949	23.088	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	92	ALA	0	-0.043	-0.004	23.158	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	93	VAL	0	-0.038	-0.020	20.797	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	94	PHE	0	0.016	0.009	23.351	0.017	0.017	0.000	0.000	0.000	0.000
104	A	95	ILE	0	0.027	0.000	19.426	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	96	ASP	-1	-0.838	-0.928	23.894	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	97	LEU	0	0.018	0.004	21.566	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	98	ASN	0	-0.016	0.003	25.561	0.011	0.011	0.000	0.000	0.000	0.000
108	A	99	SER	0	-0.070	-0.040	29.008	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	100	VAL	0	-0.014	0.001	30.538	0.004	0.004	0.000	0.000	0.000	0.000
110	A	101	GLY	0	0.105	0.051	31.034	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	102	PRO	0	0.009	-0.002	30.952	0.001	0.001	0.000	0.000	0.000	0.000
112	A	103	ASP	-1	-0.800	-0.903	32.089	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	104	THR	0	-0.046	-0.040	34.192	0.004	0.004	0.000	0.000	0.000	0.000
114	A	105	LYS	1	0.776	0.911	27.047	0.075	0.075	0.000	0.000	0.000	0.000
115	A	106	ALA	0	0.018	0.016	31.579	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	107	LEU	0	-0.027	-0.019	33.364	0.003	0.003	0.000	0.000	0.000	0.000
117	A	108	ALA	0	-0.027	-0.010	31.497	0.004	0.004	0.000	0.000	0.000	0.000
118	A	109	ALA	0	0.000	-0.004	30.448	0.003	0.003	0.000	0.000	0.000	0.000
119	A	110	GLY	0	0.002	0.001	31.596	0.000	0.000	0.000	0.000	0.000	0.000
120	A	111	ALA	0	0.011	-0.002	34.869	0.003	0.003	0.000	0.000	0.000	0.000
121	A	112	ILE	0	-0.017	0.003	29.115	0.003	0.003	0.000	0.000	0.000	0.000
122	A	113	ALA	0	-0.024	-0.003	32.627	0.001	0.001	0.000	0.000	0.000	0.000
123	A	114	THR	0	-0.128	-0.066	33.754	0.002	0.002	0.000	0.000	0.000	0.000
124	A	115	GLY	0	0.013	0.011	34.387	0.006	0.006	0.000	0.000	0.000	0.000
125	A	116	LYS	1	0.913	0.946	31.524	0.030	0.030	0.000	0.000	0.000	0.000
126	A	117	GLY	0	0.050	0.054	28.181	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	118	SER	0	-0.027	-0.008	24.722	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	119	PHE	0	0.015	0.007	26.471	0.009	0.009	0.000	0.000	0.000	0.000
129	A	120	VAL	0	-0.040	-0.014	20.392	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	121	GLU	-1	-0.734	-0.858	23.791	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	122	GLY	0	0.047	0.015	22.412	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	123	ALA	0	-0.050	-0.036	22.343	0.021	0.021	0.000	0.000	0.000	0.000
133	A	124	VAL	0	0.021	0.024	22.156	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	125	MET	0	-0.002	0.001	21.126	0.011	0.011	0.000	0.000	0.000	0.000
135	A	126	ALA	0	-0.021	0.001	22.257	0.005	0.005	0.000	0.000	0.000	0.000
136	A	127	ARG	1	0.950	0.961	24.064	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	128	VAL	0	0.093	0.042	22.074	0.001	0.001	0.000	0.000	0.000	0.000
138	A	129	PRO	0	-0.004	-0.002	22.856	0.011	0.011	0.000	0.000	0.000	0.000
139	A	130	PRO	0	-0.064	-0.032	23.766	0.011	0.011	0.000	0.000	0.000	0.000
140	A	131	TYR	0	0.007	0.009	18.629	0.001	0.001	0.000	0.000	0.000	0.000
141	A	132	ALA	0	-0.009	0.001	18.452	0.019	0.019	0.000	0.000	0.000	0.000
142	A	133	GLU	-1	-0.846	-0.932	14.484	0.231	0.231	0.000	0.000	0.000	0.000
143	A	134	LYS	1	0.902	0.962	11.045	-0.368	-0.368	0.000	0.000	0.000	0.000
144	A	135	VAL	0	-0.042	-0.017	15.616	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	136	PRO	0	0.025	0.024	16.906	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	137	ILE	0	-0.036	-0.017	17.128	0.026	0.026	0.000	0.000	0.000	0.000
147	A	138	LEU	0	0.022	0.024	17.494	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	139	VAL	0	0.039	0.003	17.385	0.037	0.037	0.000	0.000	0.000	0.000
149	A	140	ALA	0	0.006	0.011	20.112	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	141	GLY	0	0.017	0.000	22.363	0.030	0.030	0.000	0.000	0.000	0.000
151	A	142	ARG	1	0.981	0.975	22.019	0.124	0.124	0.000	0.000	0.000	0.000
152	A	143	ARG	1	0.784	0.848	20.214	0.114	0.114	0.000	0.000	0.000	0.000
153	A	144	ALA	0	0.017	0.030	18.702	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	145	VAL	0	0.051	0.016	13.998	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	146	GLU	-1	-0.817	-0.877	14.176	-0.276	-0.276	0.000	0.000	0.000	0.000
156	A	147	VAL	0	0.002	-0.013	14.700	0.010	0.010	0.000	0.000	0.000	0.000
157	A	148	ALA	0	0.011	0.005	13.225	0.052	0.052	0.000	0.000	0.000	0.000
158	A	149	GLU	-1	-0.870	-0.940	8.560	-1.730	-1.730	0.000	0.000	0.000	0.000
159	A	150	ARG	1	0.890	0.957	10.119	0.047	0.047	0.000	0.000	0.000	0.000
160	A	151	LEU	0	-0.008	-0.027	11.550	0.162	0.162	0.000	0.000	0.000	0.000
161	A	152	ASN	0	0.046	0.020	8.678	0.352	0.352	0.000	0.000	0.000	0.000
162	A	153	ALA	0	0.020	0.018	6.910	0.152	0.152	0.000	0.000	0.000	0.000
163	A	154	LEU	0	-0.105	-0.043	7.943	0.506	0.506	0.000	0.000	0.000	0.000
164	A	155	GLY	0	-0.050	-0.014	9.089	0.037	0.037	0.000	0.000	0.000	0.000
165	A	156	MET	0	-0.066	-0.030	9.977	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	157	ASN	0	-0.042	-0.025	11.394	-0.120	-0.120	0.000	0.000	0.000	0.000
167	A	158	LEU	0	-0.034	-0.014	12.895	0.027	0.027	0.000	0.000	0.000	0.000
168	A	159	GLU	-1	-0.896	-0.942	12.949	-0.462	-0.462	0.000	0.000	0.000	0.000
169	A	160	ALA	0	-0.017	-0.010	15.030	0.074	0.074	0.000	0.000	0.000	0.000
170	A	161	VAL	0	-0.013	-0.013	17.057	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	162	GLY	0	-0.014	-0.013	19.941	0.017	0.017	0.000	0.000	0.000	0.000
172	A	163	GLU	-1	-0.920	-0.956	21.810	-0.289	-0.289	0.000	0.000	0.000	0.000
173	A	164	THR	0	-0.055	-0.027	23.546	0.023	0.023	0.000	0.000	0.000	0.000
174	A	165	PRO	0	0.004	0.000	26.195	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	166	GLY	0	0.008	-0.001	27.073	0.010	0.010	0.000	0.000	0.000	0.000
176	A	167	GLN	0	0.038	-0.002	24.960	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	168	ALA	0	0.030	0.034	22.869	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	169	SER	0	-0.037	-0.047	24.422	0.010	0.010	0.000	0.000	0.000	0.000
179	A	170	SER	0	0.004	-0.001	27.564	0.010	0.010	0.000	0.000	0.000	0.000
180	A	171	LEU	0	0.009	0.017	22.416	0.009	0.009	0.000	0.000	0.000	0.000
181	A	172	LYS	1	0.874	0.925	25.546	0.067	0.067	0.000	0.000	0.000	0.000
182	A	173	MET	0	-0.008	-0.008	26.817	0.008	0.008	0.000	0.000	0.000	0.000
183	A	174	ILE	0	0.039	0.008	29.883	0.007	0.007	0.000	0.000	0.000	0.000
184	A	175	ARG	1	0.945	0.987	24.910	0.094	0.094	0.000	0.000	0.000	0.000
185	A	176	SER	0	0.010	-0.016	28.974	0.006	0.006	0.000	0.000	0.000	0.000
186	A	177	VAL	0	0.024	0.020	31.669	0.007	0.007	0.000	0.000	0.000	0.000
187	A	178	MET	0	0.021	0.013	31.403	0.005	0.005	0.000	0.000	0.000	0.000
188	A	179	ILE	0	-0.045	-0.018	28.023	0.006	0.006	0.000	0.000	0.000	0.000
189	A	180	LYS	1	0.857	0.895	31.459	0.049	0.049	0.000	0.000	0.000	0.000
190	A	181	GLY	0	0.037	0.030	35.704	0.004	0.004	0.000	0.000	0.000	0.000
191	A	182	VAL	0	0.017	0.001	35.042	0.003	0.003	0.000	0.000	0.000	0.000
192	A	183	GLU	-1	-0.766	-0.802	36.556	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	184	ALA	0	0.022	0.010	38.362	0.003	0.003	0.000	0.000	0.000	0.000
194	A	185	LEU	0	-0.005	-0.003	39.649	0.002	0.002	0.000	0.000	0.000	0.000
195	A	186	LEU	0	-0.013	0.000	38.529	0.002	0.002	0.000	0.000	0.000	0.000
196	A	187	ILE	0	-0.003	0.005	41.829	0.003	0.003	0.000	0.000	0.000	0.000
197	A	188	GLU	-1	-0.928	-0.951	44.558	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	189	ALA	0	0.002	-0.008	45.460	0.001	0.001	0.000	0.000	0.000	0.000
199	A	190	LEU	0	0.015	-0.008	43.582	0.002	0.002	0.000	0.000	0.000	0.000
200	A	191	SER	0	-0.017	-0.012	47.484	0.002	0.002	0.000	0.000	0.000	0.000
201	A	192	SER	0	0.008	0.004	49.942	0.002	0.002	0.000	0.000	0.000	0.000
202	A	193	ALA	0	-0.016	-0.010	50.091	0.001	0.001	0.000	0.000	0.000	0.000
203	A	194	GLU	-1	-0.871	-0.894	51.066	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	195	ARG	1	0.823	0.917	52.882	0.013	0.013	0.000	0.000	0.000	0.000
205	A	196	ALA	0	-0.057	-0.024	55.128	0.001	0.001	0.000	0.000	0.000	0.000
206	A	197	GLY	0	-0.016	0.006	55.784	0.000	0.000	0.000	0.000	0.000	0.000
207	A	198	VAL	0	-0.059	-0.037	52.676	0.000	0.000	0.000	0.000	0.000	0.000
208	A	199	THR	0	0.027	-0.035	48.140	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	200	GLU	-1	-0.771	-0.867	47.768	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	201	ARG	1	0.977	0.987	48.560	0.014	0.014	0.000	0.000	0.000	0.000
211	A	202	ILE	0	0.007	0.010	46.823	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	203	LEU	0	0.011	0.003	42.781	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	204	ASP	-1	-0.866	-0.928	44.281	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	205	SER	0	-0.041	-0.006	45.615	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	206	VAL	0	0.000	0.006	40.934	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	207	GLN	0	-0.036	-0.034	38.420	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	208	GLU	-1	-0.977	-0.999	41.366	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	209	THR	0	-0.070	-0.035	42.416	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	210	PHE	0	-0.068	-0.036	37.525	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	211	PRO	0	0.047	0.026	38.117	0.001	0.001	0.000	0.000	0.000	0.000
221	A	212	GLY	0	-0.070	-0.033	34.080	0.002	0.002	0.000	0.000	0.000	0.000
222	A	213	LEU	0	-0.018	0.001	31.565	0.001	0.001	0.000	0.000	0.000	0.000
223	A	214	ASP	-1	-0.792	-0.864	34.820	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	215	TRP	0	0.012	-0.041	36.665	0.001	0.001	0.000	0.000	0.000	0.000
225	A	216	ARG	1	0.778	0.879	38.863	0.017	0.017	0.000	0.000	0.000	0.000
226	A	217	ASP	-1	-0.833	-0.903	34.994	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	218	VAL	0	-0.076	-0.039	34.100	0.001	0.001	0.000	0.000	0.000	0.000
228	A	219	ALA	0	0.000	-0.012	36.212	0.000	0.000	0.000	0.000	0.000	0.000
229	A	220	ASP	-1	-0.839	-0.914	38.123	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	221	TYR	0	-0.033	-0.020	29.545	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	222	TYR	0	-0.039	-0.041	30.605	0.000	0.000	0.000	0.000	0.000	0.000
232	A	223	LEU	0	0.017	0.027	36.507	0.000	0.000	0.000	0.000	0.000	0.000
233	A	224	SER	0	-0.035	-0.003	36.816	0.003	0.003	0.000	0.000	0.000	0.000
234	A	225	ARG	1	0.922	0.957	29.870	0.012	0.012	0.000	0.000	0.000	0.000
235	A	226	THR	0	-0.035	-0.065	36.564	0.000	0.000	0.000	0.000	0.000	0.000
236	A	227	PHE	0	-0.037	-0.015	39.718	0.001	0.001	0.000	0.000	0.000	0.000
237	A	228	GLU	-1	-0.921	-0.964	35.845	0.014	0.014	0.000	0.000	0.000	0.000
238	A	229	HIS	0	-0.072	-0.043	33.798	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	230	GLY	0	0.057	0.023	37.403	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	231	ALA	0	0.001	0.002	39.860	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	232	ARG	1	0.944	0.953	33.953	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	233	ARG	1	0.849	0.905	32.397	0.022	0.022	0.000	0.000	0.000	0.000
243	A	234	VAL	0	0.031	0.030	36.360	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	235	THR	0	-0.035	0.013	36.531	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	236	GLU	-1	-0.849	-0.903	31.690	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	237	MET	0	-0.083	-0.016	34.715	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	238	THR	0	-0.063	-0.062	37.020	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	239	GLU	-1	-0.884	-0.944	33.891	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	240	ALA	0	-0.018	-0.011	34.114	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	241	ALA	0	-0.010	-0.014	35.447	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	242	GLU	-1	-0.859	-0.929	38.280	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	243	THR	0	-0.022	-0.005	32.482	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	244	ILE	0	-0.031	-0.002	35.684	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	245	GLU	-1	-0.808	-0.913	37.273	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	246	SER	0	-0.132	-0.073	36.396	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	247	PHE	0	-0.048	-0.029	32.090	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	248	GLY	0	-0.026	-0.007	38.133	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	249	LEU	0	-0.055	-0.018	37.681	0.001	0.001	0.000	0.000	0.000	0.000
259	A	250	ASN	0	0.022	0.008	41.597	0.003	0.003	0.000	0.000	0.000	0.000
260	A	251	ALA	0	0.045	0.025	40.398	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	252	PRO	0	0.007	-0.004	41.893	0.002	0.002	0.000	0.000	0.000	0.000
262	A	253	MET	0	0.031	0.015	40.383	0.003	0.003	0.000	0.000	0.000	0.000
263	A	254	SER	0	0.022	0.002	37.533	0.001	0.001	0.000	0.000	0.000	0.000
264	A	255	ARG	1	0.852	0.926	39.953	0.041	0.041	0.000	0.000	0.000	0.000
265	A	256	ALA	0	0.056	0.039	43.157	0.003	0.003	0.000	0.000	0.000	0.000
266	A	257	ALA	0	0.031	0.016	39.823	0.003	0.003	0.000	0.000	0.000	0.000
267	A	258	CYS	0	-0.031	-0.008	40.526	0.003	0.003	0.000	0.000	0.000	0.000
268	A	259	GLU	-1	-0.885	-0.942	41.691	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	260	THR	0	-0.028	-0.021	43.582	0.003	0.003	0.000	0.000	0.000	0.000
270	A	261	ILE	0	-0.016	-0.016	38.231	0.003	0.003	0.000	0.000	0.000	0.000
271	A	262	ALA	0	0.003	-0.007	42.425	0.003	0.003	0.000	0.000	0.000	0.000
272	A	263	ALA	0	-0.008	0.000	44.436	0.003	0.003	0.000	0.000	0.000	0.000
273	A	264	ALA	0	0.011	0.000	44.354	0.002	0.002	0.000	0.000	0.000	0.000
274	A	265	HIS	0	-0.067	-0.033	41.993	0.003	0.003	0.000	0.000	0.000	0.000
275	A	266	ALA	0	-0.037	-0.015	44.652	0.002	0.002	0.000	0.000	0.000	0.000
276	A	267	ALA	0	-0.020	-0.005	48.063	0.002	0.002	0.000	0.000	0.000	0.000
277	A	268	MET	0	0.000	-0.001	43.093	0.002	0.002	0.000	0.000	0.000	0.000
278	A	269	LYS	1	0.939	0.977	45.701	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	270	ASP	-1	-0.963	-0.983	48.295	0.006	0.006	0.000	0.000	0.000	0.000
280	A	271	GLN	0	-0.027	-0.017	50.016	0.000	0.000	0.000	0.000	0.000	0.000
281	A	272	GLY	0	-0.037	-0.017	50.324	0.000	0.000	0.000	0.000	0.000	0.000
282	A	273	LEU	0	-0.022	0.008	45.934	0.000	0.000	0.000	0.000	0.000	0.000
283	A	274	SER	0	0.003	-0.009	43.264	0.002	0.002	0.000	0.000	0.000	0.000
284	A	275	VAL	0	0.006	-0.014	38.033	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	276	ASN	0	-0.042	-0.035	39.565	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	277	ASP	-1	-0.833	-0.902	40.825	0.007	0.007	0.000	0.000	0.000	0.000
287	A	278	GLY	0	0.021	0.025	41.426	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	279	TYR	0	-0.053	-0.061	42.326	0.000	0.000	0.000	0.000	0.000	0.000
289	A	280	ARG	1	0.928	0.964	43.740	0.005	0.005	0.000	0.000	0.000	0.000
290	A	281	GLY	0	0.036	0.038	46.100	0.000	0.000	0.000	0.000	0.000	0.000
291	A	282	PHE	0	0.020	-0.015	41.226	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	283	VAL	0	0.001	0.008	45.827	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	284	PRO	0	0.009	0.010	48.238	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	285	VAL	0	-0.003	0.004	49.473	0.000	0.000	0.000	0.000	0.000	0.000
295	A	286	LEU	0	0.018	0.008	45.363	0.000	0.000	0.000	0.000	0.000	0.000
296	A	287	ALA	0	0.006	0.004	50.029	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	288	ARG	1	0.836	0.912	52.732	0.007	0.007	0.000	0.000	0.000	0.000
298	A	289	ARG	1	0.840	0.931	51.949	0.003	0.003	0.000	0.000	0.000	0.000
299	A	290	LEU	0	-0.018	0.003	48.338	0.000	0.000	0.000	0.000	0.000	0.000

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Manual

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