FMO DATABASE

FMODB ID: LN959

Calculation Name: 4EWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EWP

Chain ID: A

ChEMBL ID:

UniProt ID: C5CAR9

Base Structure: X-ray

Registration Date: 2023-09-23

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5007812.347575
FMO2-HF: Nuclear repulsion	4879695.036905
FMO2-HF: Total energy	-128117.310671
FMO2-MP2: Total energy	-128493.462481

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-0.554	1.24	-0.02	-0.803	-0.971	0.002

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.015

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	4	THR	0	0.008	0.014	3.818	-0.826	0.968	-0.020	-0.803	-0.971	0.002
4	A	5	LEU	0	-0.012	-0.004	5.997	0.639	0.639	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.969	0.976	9.041	0.577	0.577	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.035	-0.029	12.396	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.044	0.040	15.116	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.958	-0.971	18.795	-0.346	-0.346	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.900	0.944	19.297	0.340	0.340	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.007	0.017	23.345	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.016	0.004	26.762	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.026	-0.010	28.863	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.008	-0.023	31.089	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.974	0.978	33.129	0.104	0.104	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.052	0.037	36.770	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.048	-0.030	38.118	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.014	0.011	40.765	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.007	-0.020	42.640	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.018	0.009	45.194	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.014	-0.012	46.977	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.066	-0.060	49.456	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.838	0.885	51.266	0.045	0.045	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.010	0.007	53.591	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.008	0.007	56.612	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.048	-0.016	59.972	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.033	0.022	59.572	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.018	0.010	61.944	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.036	0.028	63.623	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.027	-0.044	64.825	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.893	-0.956	66.767	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.884	-0.940	66.637	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.060	-0.044	62.250	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.059	-0.012	66.428	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.029	0.022	68.782	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.009	-0.001	66.541	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.053	0.004	63.961	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.929	-0.964	67.307	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.066	-0.032	67.730	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.063	0.007	69.501	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.728	-0.835	69.027	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.913	-0.965	68.668	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.001	0.006	64.622	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.006	0.010	63.397	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.892	0.934	64.352	0.026	0.026	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.034	-0.004	65.106	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.838	0.916	61.976	0.027	0.027	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.057	-0.048	59.779	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.042	0.020	60.066	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.061	-0.014	58.001	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.034	-0.011	61.916	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.012	-0.020	61.685	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.763	0.882	57.930	0.030	0.030	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.005	0.006	53.444	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.794	0.895	56.885	0.033	0.033	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.022	-0.013	54.435	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.034	-0.042	56.483	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.011	-0.005	56.038	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.875	-0.951	54.882	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.777	-0.832	53.266	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.003	-0.007	49.431	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.057	0.019	44.579	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.016	-0.009	44.512	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.008	0.019	45.901	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.025	0.003	48.803	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.003	-0.012	43.298	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.011	0.012	44.214	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.005	0.016	45.675	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.015	0.010	45.914	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.006	-0.020	42.159	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.871	0.916	43.825	0.053	0.053	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.734	-0.831	45.941	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.005	-0.008	42.852	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.012	-0.018	39.688	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.950	-0.963	43.277	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.777	0.868	46.248	0.055	0.055	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.041	-0.007	41.053	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.045	-0.014	42.342	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.065	-0.023	37.776	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.032	-0.030	40.137	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.045	0.016	39.049	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.022	-0.019	36.453	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.886	-0.933	34.949	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.071	-0.029	34.118	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.778	-0.889	28.827	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.049	-0.040	29.556	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.016	0.004	31.596	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.006	-0.002	31.673	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.008	0.002	35.265	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.031	-0.017	38.213	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.014	-0.020	39.734	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.047	-0.039	41.542	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.011	-0.012	43.931	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.015	0.019	42.162	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.016	0.019	44.813	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.843	0.907	43.342	0.044	0.044	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.034	0.032	40.943	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.021	0.006	36.971	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.006	-0.017	37.197	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.000	-0.002	35.537	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.009	-0.011	38.406	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.011	-0.011	36.292	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.016	0.000	36.174	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.005	-0.006	37.460	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.017	0.009	40.034	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.021	0.001	36.215	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.034	-0.007	38.283	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.916	-0.958	40.054	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.088	-0.043	39.079	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.010	-0.002	40.551	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.018	0.008	35.924	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.062	0.018	34.792	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.028	-0.037	30.627	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.022	0.001	30.733	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.037	-0.010	27.505	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.031	0.003	30.266	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.105	-0.064	30.273	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.690	-0.845	33.771	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.035	-0.022	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.004	-0.006	36.200	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.043	0.009	37.366	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.040	0.016	39.423	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.018	-0.011	42.943	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.052	0.000	40.668	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.009	0.003	39.293	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.062	-0.003	38.634	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	CYS	0	0.010	0.017	38.710	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.019	-0.018	34.673	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.004	0.007	34.287	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.022	0.010	34.293	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.010	0.012	32.634	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.020	-0.014	30.014	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.050	0.021	29.565	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.752	-0.826	30.446	-0.151	-0.151	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.024	-0.005	26.535	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.020	-0.008	25.548	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.018	0.025	26.181	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.836	0.885	26.830	0.146	0.146	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.097	-0.059	21.816	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.004	-0.007	21.723	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.111	-0.051	22.724	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.005	-0.001	23.849	0.008	0.008	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.900	0.954	27.489	0.152	0.152	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.015	-0.005	29.994	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.004	0.012	30.749	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.010	0.019	33.547	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.017	-0.008	35.544	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.014	0.001	37.959	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.011	0.027	40.834	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.039	-0.037	42.990	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.780	-0.865	45.192	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.775	0.876	47.894	0.038	0.038	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.019	0.001	48.873	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.066	-0.059	51.922	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.816	-0.884	51.968	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.037	-0.012	50.106	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.034	-0.001	53.409	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.792	-0.881	56.431	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.003	-0.013	59.399	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.024	-0.030	62.578	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.734	-0.821	58.567	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.864	0.936	61.413	0.022	0.022	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.136	-0.088	57.502	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.028	-0.039	52.642	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.035	0.013	57.164	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.014	-0.002	58.249	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.046	-0.025	56.440	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.025	0.011	52.521	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.075	0.038	54.148	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.799	-0.866	52.160	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.055	0.009	50.812	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.053	-0.026	46.387	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.038	0.024	45.895	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.064	-0.038	42.537	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.040	0.023	38.775	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.008	0.012	37.132	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.021	-0.003	33.536	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.005	-0.005	33.653	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.014	-0.014	30.161	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.097	-0.056	31.892	0.011	0.011	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.922	-0.962	32.143	-0.142	-0.142	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.932	-0.966	33.628	-0.108	-0.108	0.000	0.000	0.000	0.000
182	A	183	PRO	0	-0.018	-0.021	33.696	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.000	0.008	35.534	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.062	-0.027	34.831	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.038	0.037	34.908	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.007	-0.013	32.577	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.002	0.004	33.247	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.029	0.040	34.371	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	TRP	0	-0.029	-0.030	30.232	0.005	0.005	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.010	0.010	35.505	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.014	-0.016	36.747	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.864	-0.948	38.665	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.029	0.020	39.820	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.963	-0.966	41.135	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.883	0.945	43.735	0.043	0.043	0.000	0.000	0.000	0.000
196	A	197	TRP	0	0.045	0.031	41.987	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.016	-0.002	44.944	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.059	-0.032	48.187	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.008	-0.020	48.096	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.022	-0.004	47.811	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	MET	0	0.025	0.014	48.176	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.019	-0.007	50.724	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	HIS	0	-0.014	-0.011	51.660	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.004	0.009	47.291	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	GLN	0	0.055	0.010	45.890	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.042	-0.030	45.073	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.822	-0.906	49.260	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.012	0.016	52.193	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.792	0.861	46.600	0.024	0.024	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.828	-0.898	51.524	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.031	0.022	53.808	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.013	0.001	54.426	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.793	-0.866	52.578	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	215	HIS	0	0.012	0.034	55.942	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.005	0.014	58.321	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.756	0.844	54.602	0.017	0.017	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.105	-0.070	56.813	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.035	-0.034	59.915	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.027	0.001	62.967	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.869	-0.914	64.624	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.022	0.000	63.906	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.038	0.013	64.969	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.011	0.006	62.055	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.092	-0.053	59.900	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.063	-0.054	63.246	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.028	-0.011	66.625	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.053	-0.010	62.828	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.942	-0.967	64.829	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.003	0.005	62.242	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.034	-0.015	57.919	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.058	0.020	57.416	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	TRP	0	-0.067	-0.029	50.596	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.008	0.005	50.856	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.010	-0.006	53.152	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.001	-0.007	49.308	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.901	0.950	52.135	0.034	0.034	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.037	-0.044	52.527	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.823	-0.876	53.516	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.045	0.013	54.685	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.011	-0.021	56.057	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.081	-0.071	52.521	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.035	0.032	50.975	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.008	0.008	52.070	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.917	0.938	53.831	0.031	0.031	0.000	0.000	0.000	0.000
245	A	246	TRP	0	0.005	-0.001	43.896	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.033	-0.001	49.218	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.007	0.014	49.962	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.020	-0.013	51.031	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.054	-0.029	46.530	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	MET	0	0.034	0.026	44.026	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.013	0.023	46.328	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.862	0.928	45.358	0.045	0.045	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.072	0.049	40.884	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.020	0.007	42.483	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.882	0.928	44.227	0.047	0.047	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.914	-0.946	38.153	-0.074	-0.074	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.034	-0.028	39.582	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.016	-0.018	40.395	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.934	-0.962	40.275	-0.073	-0.073	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.008	-0.012	36.243	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.103	-0.056	37.079	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.040	-0.002	39.137	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.084	-0.042	40.909	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.895	-0.948	44.188	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.033	-0.033	47.798	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.919	-0.980	50.139	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.892	-0.928	47.030	-0.061	-0.061	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.128	-0.055	46.137	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.001	-0.003	49.055	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.013	-0.006	49.516	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	PHE	0	0.001	-0.006	48.143	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.007	-0.015	47.223	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.010	0.014	47.315	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	HIS	0	-0.003	-0.035	46.579	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.027	-0.018	48.404	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.001	0.006	50.925	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	ASN	0	0.038	-0.027	52.659	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	MET	0	0.044	0.066	56.114	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.859	0.922	58.340	0.033	0.033	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.040	-0.040	52.334	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.018	0.017	53.370	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.802	-0.882	54.985	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.830	-0.877	56.448	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.013	-0.013	47.333	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.057	0.024	53.310	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.860	0.919	54.672	0.034	0.034	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.064	-0.020	52.264	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.038	-0.031	48.792	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.879	0.949	52.305	0.038	0.038	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.042	0.036	51.314	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.025	0.016	54.181	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.960	-0.983	56.950	-0.036	-0.036	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.017	-0.015	55.618	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.060	0.000	52.030	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.057	0.034	54.082	0.002	0.002	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.027	-0.019	53.319	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.020	0.017	51.937	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.849	0.877	53.881	0.039	0.039	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.726	-0.844	53.930	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	301	ILE	0	-0.050	-0.013	55.272	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.004	0.004	56.621	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.790	-0.877	59.283	-0.034	-0.034	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.033	0.023	55.053	0.000	0.000	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.021	0.006	56.367	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.023	-0.009	51.354	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	THR	0	0.052	0.020	50.671	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.042	0.008	46.603	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.006	0.025	42.969	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.030	0.022	44.659	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.044	-0.026	46.879	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	ILE	0	0.006	0.003	44.061	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.008	0.020	43.885	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.022	0.012	46.233	0.001	0.001	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.002	-0.006	49.774	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	MET	0	-0.033	-0.012	43.466	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	HIS	0	-0.063	-0.039	49.089	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.768	0.846	50.372	0.041	0.041	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.004	-0.009	51.495	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.013	-0.005	47.820	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.878	-0.927	52.517	-0.046	-0.046	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.929	-0.954	55.323	-0.040	-0.040	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.083	-0.041	55.327	0.003	0.003	0.000	0.000	0.000	0.000
323	A	324	PRO	0	0.029	0.017	53.818	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.925	-0.972	52.906	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.025	-0.006	50.992	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.056	-0.035	48.093	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.001	-0.001	45.657	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	GLY	0	0.009	0.000	46.307	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.034	-0.009	42.824	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.052	0.027	44.782	0.004	0.004	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.006	0.024	43.474	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	333	GLN	0	0.000	0.016	39.952	0.006	0.006	0.000	0.000	0.000	0.000
333	A	334	ILE	0	0.032	-0.003	42.713	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.038	0.015	42.775	0.004	0.004	0.000	0.000	0.000	0.000
335	A	336	PHE	0	-0.019	-0.037	43.054	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.003	0.007	44.117	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.036	0.014	44.579	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.015	0.031	41.927	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.018	-0.011	42.565	0.002	0.002	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.020	-0.012	38.542	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	342	TYR	0	0.053	0.001	39.009	0.004	0.004	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.013	0.000	38.653	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.001	0.000	38.761	0.004	0.004	0.000	0.000	0.000	0.000
344	A	345	GLN	0	0.005	0.000	35.937	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.053	0.029	39.446	0.005	0.005	0.000	0.000	0.000	0.000
346	A	347	VAL	0	-0.030	-0.020	39.101	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	348	ARG	1	0.912	0.952	40.757	0.083	0.083	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.029	-0.008	42.430	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.029	0.050	43.262	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)