FMO DATABASE

FMODB ID: 8N2QY

Calculation Name: 3EEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LT20

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	369
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5929872.821895
FMO2-HF: Nuclear repulsion	5789105.317374
FMO2-HF: Total energy	-140767.504521
FMO2-MP2: Total energy	-141176.771473

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:LEU)

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

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.
-24.075	-10.782	17.161	-10.829	-19.626	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.019

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	ILE	0	-0.020	-0.006	3.493	-2.439	1.325	-0.021	-1.916	-1.827	0.004
4	A	4	THR	0	-0.043	-0.019	5.733	0.194	0.194	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.871	0.928	7.952	0.651	0.651	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.023	0.038	10.464	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.018	-0.007	12.901	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.012	-0.007	15.545	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.046	0.009	16.390	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.061	-0.063	20.992	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.031	0.021	23.437	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.863	-0.918	26.200	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.028	-0.012	25.318	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.015	-0.001	29.719	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.005	0.004	32.904	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.973	-0.976	35.044	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.032	-0.027	37.125	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.020	0.003	39.040	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.026	-0.015	36.571	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.023	-0.013	42.028	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.012	-0.002	42.937	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.032	-0.034	44.683	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.042	0.023	46.270	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.009	-0.003	44.999	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ARG	0	-0.012	-0.027	36.590	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.027	-0.005	41.370	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.952	0.967	41.665	0.046	0.046	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.032	0.040	33.556	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.979	-0.997	37.175	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.031	0.019	32.365	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.022	-0.006	28.555	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.756	-0.826	27.604	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.009	0.013	24.072	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.006	0.000	19.968	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.015	0.000	18.159	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.020	-0.010	13.430	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.941	0.986	11.575	0.297	0.297	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.007	-0.019	7.876	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.870	-0.942	7.104	-0.389	-0.389	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.010	-0.035	2.126	-0.922	-1.035	3.220	-1.014	-2.092	-0.001
41	A	41	ASP	-1	-0.872	-0.943	2.656	-7.286	-3.414	0.925	-2.184	-2.614	-0.027
42	A	42	ALA	0	-0.041	-0.018	2.368	0.407	-0.059	3.016	-0.772	-1.778	-0.002
43	A	43	GLY	0	-0.012	-0.005	4.014	-0.011	0.053	0.003	0.011	-0.078	0.000
44	A	44	ILE	0	-0.017	0.009	3.490	-0.412	0.148	0.016	-0.101	-0.476	0.000
45	A	45	THR	0	0.015	0.027	4.850	-0.547	-0.490	-0.001	-0.003	-0.053	0.000
46	A	46	GLY	0	-0.010	0.008	7.658	0.135	0.135	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.015	-0.011	9.008	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.008	-0.007	12.539	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.773	-0.871	14.746	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.016	-0.005	18.555	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.041	-0.043	21.211	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.012	0.008	24.725	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.080	0.043	27.577	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.022	-0.021	30.651	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.021	-0.035	30.995	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.006	0.005	33.030	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.023	-0.009	33.211	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.055	0.027	29.548	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.012	0.000	30.715	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.003	-0.006	26.851	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.016	0.000	27.814	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.111	0.055	26.176	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.049	-0.042	25.804	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.044	0.030	26.766	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.040	-0.007	20.907	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.797	0.857	21.858	0.134	0.134	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.012	0.005	22.400	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.030	0.007	22.092	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.007	-0.015	16.492	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.949	-0.947	18.543	-0.286	-0.286	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.001	-0.012	20.089	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.038	-0.020	16.612	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.018	-0.008	15.072	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.026	-0.014	14.168	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.045	-0.023	14.498	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.021	0.003	10.317	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.008	-0.012	9.473	-0.215	-0.215	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.007	0.021	8.614	0.078	0.078	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.030	-0.002	7.344	-0.635	-0.635	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.749	-0.871	2.807	-7.108	-2.869	0.660	-2.398	-2.502	-0.025
81	A	81	PRO	0	0.031	0.001	2.358	-0.189	0.370	2.220	-0.515	-2.264	0.000
82	A	82	ARG	1	0.848	0.911	2.171	-3.595	-3.692	6.731	-1.721	-4.913	0.000
83	A	83	ARG	1	0.865	0.949	4.641	0.874	1.007	-0.001	-0.015	-0.117	0.000
84	A	84	LEU	0	0.095	0.042	7.750	-0.119	-0.119	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.009	-0.009	10.261	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.901	-0.952	10.122	-0.619	-0.619	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.028	-0.007	8.611	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.824	-0.897	11.450	-0.173	-0.173	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.946	0.966	14.687	0.269	0.269	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.001	0.015	13.543	0.034	0.034	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.001	0.001	14.177	0.036	0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.859	-0.938	16.816	-0.215	-0.215	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.056	-0.035	18.588	0.028	0.028	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.044	-0.004	18.118	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.005	-0.004	20.139	0.025	0.025	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.021	0.019	22.277	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.001	0.000	24.366	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.012	-0.008	23.302	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.051	0.022	21.651	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.062	0.036	21.246	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.020	-0.008	21.220	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.795	0.901	17.598	0.240	0.240	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.009	0.014	16.277	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.037	0.031	15.895	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.063	0.017	11.740	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.812	-0.910	11.452	-0.266	-0.266	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.011	0.041	11.699	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.013	0.007	10.094	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.027	-0.023	7.213	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.026	-0.019	6.918	0.110	0.110	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.743	-0.872	8.328	0.080	0.080	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.039	-0.007	2.802	-0.523	-0.034	0.381	-0.142	-0.727	0.000
113	A	113	ALA	0	0.000	-0.014	4.881	0.387	0.387	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.004	0.015	5.712	0.149	0.149	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.033	-0.044	7.018	0.119	0.119	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.062	-0.022	3.620	-0.080	0.152	0.012	-0.059	-0.185	0.000
117	A	117	ALA	0	-0.063	-0.022	5.497	0.195	0.195	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.035	-0.018	8.439	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.029	-0.024	10.801	-0.055	-0.055	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.028	0.047	12.120	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.001	-0.021	11.532	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.000	-0.020	13.948	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.811	-0.898	16.118	0.170	0.170	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.054	-0.005	9.205	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.105	-0.044	13.583	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.035	-0.023	15.436	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.033	0.009	18.047	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.006	-0.006	19.811	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.071	-0.034	21.641	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.764	0.839	19.799	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.091	-0.065	26.287	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.021	0.011	28.443	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.888	0.932	26.467	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.078	0.045	29.809	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.030	-0.004	30.008	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.022	-0.017	32.226	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.012	-0.023	33.817	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.001	-0.017	35.919	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.008	0.008	37.760	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.029	0.017	41.479	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.024	0.009	42.744	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.900	0.932	45.554	0.024	0.024	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.008	-0.001	49.108	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.061	0.022	51.483	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.899	-0.933	52.556	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.908	-0.964	49.662	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.056	-0.044	47.247	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.972	0.992	47.546	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.028	0.010	48.508	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.084	-0.047	42.610	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.079	0.039	43.644	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.812	-0.896	44.268	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.895	0.941	43.892	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.040	-0.035	36.919	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.855	0.928	40.786	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.059	-0.020	42.869	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.810	0.907	37.256	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.073	0.040	38.352	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.051	-0.022	33.460	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.022	0.004	36.841	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.021	0.008	35.693	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.011	-0.005	37.262	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.011	0.028	36.549	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.020	-0.014	38.586	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.884	0.950	35.952	0.033	0.033	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.076	-0.036	42.057	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.065	0.040	43.720	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.028	-0.025	46.097	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.947	-0.975	48.895	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.018	0.010	51.837	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.923	-0.957	53.048	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.894	0.953	48.908	0.026	0.026	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.776	-0.906	48.540	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.015	-0.009	50.338	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.020	-0.011	52.577	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.874	0.947	45.037	0.022	0.022	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.004	0.006	47.168	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.896	0.935	49.364	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.889	-0.939	51.625	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.003	-0.008	45.624	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.854	-0.894	46.588	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.980	-0.979	49.827	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.077	-0.037	49.060	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.826	0.945	44.576	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.824	-0.893	46.182	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.026	-0.049	46.129	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.036	-0.015	43.314	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.815	-0.895	41.661	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.020	-0.002	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.028	0.007	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.028	0.005	35.877	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.056	-0.086	39.841	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.856	-0.933	36.397	-0.039	-0.039	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.007	-0.010	39.677	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.012	0.010	36.204	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.894	0.954	36.908	0.056	0.056	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.042	0.008	40.855	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.039	-0.033	43.889	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.003	45.503	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.972	0.984	45.237	0.040	0.040	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.007	-0.003	48.519	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.031	-0.032	49.577	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.086	0.054	46.376	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.034	-0.007	48.099	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.918	0.956	50.425	0.024	0.024	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.029	0.016	48.653	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.026	0.002	45.086	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.967	1.000	48.951	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.095	-0.057	52.169	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.020	-0.021	49.982	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.806	-0.917	49.996	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.963	-0.979	50.982	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.007	-0.001	50.234	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.077	-0.029	47.673	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.021	0.033	45.290	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	MET	0	0.002	0.005	38.410	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.022	-0.006	41.598	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.856	-0.934	34.001	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.007	-0.003	35.910	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.032	0.015	38.479	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.033	-0.035	41.358	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.917	-0.949	39.171	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.013	-0.006	38.147	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.071	0.011	34.740	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.866	-0.924	38.323	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.890	-0.963	41.477	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.024	0.002	38.941	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.049	0.016	41.073	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.092	-0.041	42.804	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.017	-0.032	45.319	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.855	0.948	42.313	0.022	0.022	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.058	-0.023	45.489	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.088	-0.051	48.510	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	HIS	0	-0.035	-0.003	44.932	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.007	-0.007	47.879	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.004	0.019	45.745	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.002	0.016	40.865	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.009	-0.018	39.379	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.001	0.000	34.862	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.009	-0.024	33.154	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.704	-0.854	31.521	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.878	-0.953	31.326	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	243	CYS	0	-0.116	-0.040	32.097	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.032	-0.003	28.889	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.005	0.000	27.190	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.007	-0.014	26.034	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.034	-0.003	24.030	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.035	-0.024	26.772	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.830	-0.902	30.091	-0.073	-0.073	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.022	0.015	27.915	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.004	-0.009	29.904	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.874	0.946	31.526	0.057	0.057	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.007	0.003	33.821	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.022	0.002	33.328	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.869	0.930	35.175	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.963	-0.975	36.961	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.005	0.020	38.753	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.041	-0.042	38.226	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.036	-0.022	36.901	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.790	-0.902	37.657	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.016	0.014	34.056	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.044	-0.016	28.918	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.084	0.052	30.924	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.005	-0.008	24.221	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.904	0.919	25.945	0.050	0.050	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.010	0.021	19.311	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.013	-0.028	21.003	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.823	0.916	22.518	0.055	0.055	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.002	-0.004	22.004	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.033	-0.016	20.609	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.004	-0.007	17.592	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.043	0.020	14.108	0.016	0.016	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.022	-0.004	13.730	0.037	0.037	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.789	0.888	16.125	0.220	0.220	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.066	0.041	19.565	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.006	-0.002	18.221	0.013	0.013	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.829	0.914	17.381	0.139	0.139	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.001	-0.004	22.421	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.918	0.926	19.354	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.895	-0.948	22.000	0.013	0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.056	-0.038	25.295	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.026	0.009	28.232	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.048	0.007	26.382	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.114	-0.044	28.985	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	HIS	0	-0.113	-0.068	31.454	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	GLY	0	-0.027	0.004	33.684	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.046	0.009	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.861	-0.929	32.247	0.007	0.007	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.068	-0.005	25.914	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.038	0.031	30.657	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.032	-0.018	23.848	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	MET	0	0.022	0.013	26.272	0.006	0.006	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.028	0.027	22.863	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.059	-0.052	24.330	0.007	0.007	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.059	0.021	25.532	0.006	0.006	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.002	-0.028	24.267	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	297	SER	0	0.032	0.005	21.961	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.052	0.015	21.207	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.081	-0.042	16.804	0.007	0.007	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.036	0.025	18.752	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.762	-0.886	21.295	-0.032	-0.032	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.021	-0.020	18.220	0.010	0.010	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.897	-0.957	16.564	-0.104	-0.104	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.020	-0.017	18.470	0.008	0.008	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.002	0.016	21.471	0.008	0.008	0.000	0.000	0.000	0.000
306	A	306	HIS	0	0.033	0.020	16.532	0.020	0.020	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.023	0.009	19.178	0.010	0.010	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.020	-0.010	20.862	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.003	0.021	21.299	0.005	0.005	0.000	0.000	0.000	0.000
310	A	310	THR	0	-0.083	-0.034	18.944	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.036	-0.003	22.277	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	PRO	0	0.013	-0.003	25.903	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.793	-0.900	28.722	0.044	0.044	0.000	0.000	0.000	0.000
314	A	314	HIS	0	-0.019	0.003	30.934	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.003	0.010	30.401	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	CYS	0	-0.039	-0.022	28.421	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	317	HIS	0	0.040	0.029	30.698	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.030	-0.021	31.632	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.007	-0.001	25.684	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	TRP	0	-0.043	-0.037	27.753	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.041	0.024	27.168	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	CYS	0	-0.035	0.004	27.073	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	0.029	-0.011	25.831	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.940	-0.964	28.445	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	325	MET	0	-0.062	-0.016	31.350	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.054	-0.024	27.649	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.021	-0.011	31.948	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.015	-0.001	28.130	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.785	-0.883	26.282	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.012	0.006	21.548	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.010	-0.023	21.624	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.019	0.004	23.130	0.011	0.011	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.012	-0.012	26.367	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.849	0.927	19.813	0.018	0.018	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.045	0.010	20.796	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.027	-0.005	20.678	0.003	0.003	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.873	0.924	23.718	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	ASN	0	0.018	0.020	27.209	0.010	0.010	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.062	-0.018	28.096	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.918	-0.967	31.793	0.021	0.021	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.051	0.035	34.639	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	HIS	0	-0.071	-0.051	31.100	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.025	-0.007	24.841	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.005	-0.007	26.190	0.008	0.008	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.009	-0.008	19.387	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	346	PRO	0	-0.004	-0.003	18.569	0.009	0.009	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.796	-0.900	19.150	0.141	0.141	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.119	-0.048	14.793	0.022	0.022	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.003	-0.001	11.516	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.010	0.002	10.674	-0.032	-0.032	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.020	-0.010	11.267	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.003	0.007	13.629	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.011	-0.022	15.144	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	HIS	1	0.802	0.921	10.534	0.054	0.054	0.000	0.000	0.000	0.000
355	A	355	PRO	0	0.078	0.056	16.063	0.023	0.023	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.940	-0.982	18.170	-0.042	-0.042	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.930	-0.989	15.811	-0.176	-0.176	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.933	-0.959	20.355	-0.060	-0.060	0.000	0.000	0.000	0.000
359	A	359	ALA	0	-0.030	-0.018	23.653	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.071	-0.030	19.209	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.028	0.033	23.345	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.920	-0.970	23.038	-0.131	-0.131	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.068	-0.041	19.272	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	364	VAL	0	-0.013	0.001	21.436	0.007	0.007	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.016	-0.011	21.089	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.021	-0.008	15.966	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	367	TYR	0	0.022	0.016	15.201	0.018	0.018	0.000	0.000	0.000	0.000
368	A	368	SER	0	-0.001	-0.014	13.206	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.897	-0.952	9.549	-1.418	-1.418	0.000	0.000	0.000	0.000

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