FMO DATABASE

FMODB ID: M3L5Z

Calculation Name: 3V1Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V1Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RT53

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4205174.50988
FMO2-HF: Nuclear repulsion	4089485.662588
FMO2-HF: Total energy	-115688.847292
FMO2-MP2: Total energy	-116030.900151

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:3:THR)

Summations of interaction energy for fragment #1(A:3: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.
-1.88	-0.466	-0.013	-0.534	-0.867	0.002

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.002

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	5	LEU	0	0.057	0.025	3.833	-0.938	0.476	-0.013	-0.534	-0.867	0.002
4	A	6	THR	0	-0.009	-0.013	6.157	0.022	0.022	0.000	0.000	0.000	0.000
5	A	7	ASN	0	0.000	0.003	8.443	-0.357	-0.357	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.057	-0.024	8.990	-0.097	-0.097	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.028	0.005	10.720	-0.138	-0.138	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.040	0.001	11.725	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.016	-0.006	13.968	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.835	-0.929	16.456	0.209	0.209	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.893	-0.946	18.924	0.096	0.096	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.053	-0.025	21.532	0.015	0.015	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.981	0.985	25.304	-0.115	-0.115	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.905	-0.960	28.501	0.019	0.019	0.000	0.000	0.000	0.000
15	A	17	ASN	0	0.000	-0.002	31.280	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.009	0.006	32.516	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.913	0.967	28.441	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.031	0.009	22.929	0.008	0.008	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.912	0.963	24.614	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.040	0.027	17.349	0.022	0.022	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.841	0.917	20.798	-0.102	-0.102	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.016	0.013	17.452	0.022	0.022	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.862	0.939	17.792	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.049	0.019	17.805	0.023	0.023	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.086	0.017	18.475	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.001	-0.003	15.674	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.002	-0.001	13.629	0.055	0.055	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.030	-0.008	13.812	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.016	0.010	15.652	0.011	0.011	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.780	-0.863	10.609	0.629	0.629	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.043	-0.010	9.547	0.076	0.076	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.071	-0.064	12.073	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.033	0.030	11.152	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.050	-0.028	12.276	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.008	-0.008	16.397	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.001	0.013	17.346	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.024	-0.012	18.319	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.014	0.020	19.108	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.039	0.022	19.926	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.030	0.004	21.052	0.019	0.019	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.033	0.020	20.857	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.932	0.962	21.274	0.188	0.188	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.872	-0.941	17.940	-0.312	-0.312	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.015	0.008	16.809	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.038	-0.017	16.787	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.819	-0.911	17.377	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.913	0.969	11.114	0.154	0.154	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.003	-0.005	12.659	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.872	-0.938	14.040	-0.232	-0.232	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.039	-0.044	12.175	0.022	0.022	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.023	0.019	7.006	-0.101	-0.101	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.024	-0.005	10.158	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.858	0.934	12.829	0.374	0.374	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.907	-0.948	7.558	-1.308	-1.308	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.025	-0.014	8.754	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.025	-0.024	10.136	0.082	0.082	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.937	0.987	10.270	0.833	0.833	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.018	-0.006	7.330	0.028	0.028	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.856	0.933	9.236	-0.209	-0.209	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.008	0.018	12.370	0.056	0.056	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.041	-0.022	14.583	0.031	0.031	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.020	-0.011	16.777	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.016	0.003	17.011	0.009	0.009	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.000	0.003	17.816	0.023	0.023	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.043	0.016	20.821	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.071	0.020	23.361	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.035	0.025	24.933	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.019	0.011	22.674	0.012	0.012	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.061	0.021	17.179	0.013	0.013	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.045	-0.015	22.367	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.052	-0.016	25.494	0.010	0.010	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.017	-0.006	19.211	0.016	0.016	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.831	0.891	20.513	0.193	0.193	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.018	0.002	22.720	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.061	0.036	23.106	0.011	0.011	0.000	0.000	0.000	0.000
76	A	78	TRP	0	-0.072	-0.031	16.972	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.065	0.027	22.068	0.009	0.009	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.888	-0.947	24.729	0.008	0.008	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.000	0.000	22.772	0.009	0.009	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.048	-0.022	19.261	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.018	0.018	24.033	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.009	0.003	27.697	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.016	-0.001	23.691	0.007	0.007	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.018	-0.017	26.188	0.010	0.010	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.014	-0.033	27.848	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.027	-0.016	29.264	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.014	-0.009	26.079	0.007	0.007	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.085	-0.075	30.401	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.869	0.918	32.977	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.022	0.030	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.863	0.921	29.702	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.762	0.884	34.610	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.923	-0.954	37.445	0.051	0.051	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.072	-0.013	38.360	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.004	-0.022	40.613	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.837	-0.934	42.825	0.028	0.028	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.036	0.016	40.285	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.004	0.000	37.565	0.005	0.005	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.005	-0.002	34.226	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.001	0.002	34.419	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.910	0.967	29.616	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	104	MET	0	-0.014	0.010	32.941	0.009	0.009	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.004	0.021	33.437	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	ASN	0	0.070	0.023	34.260	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.074	0.013	36.405	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.899	0.949	38.976	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.050	-0.009	35.243	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.016	-0.027	38.236	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.814	-0.861	40.019	0.016	0.016	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.062	0.024	41.253	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.913	0.940	42.550	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.887	0.939	42.683	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.033	0.016	41.953	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.029	0.014	44.825	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.787	-0.867	48.486	0.027	0.027	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.019	-0.018	51.294	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.913	-0.943	54.026	0.018	0.018	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.005	-0.039	52.057	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.842	0.921	49.139	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.905	-0.959	52.898	0.018	0.018	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.919	0.981	55.815	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.001	-0.009	50.283	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.006	0.015	54.434	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	GLN	0	0.004	-0.006	55.766	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.014	0.007	54.417	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.944	-0.978	52.498	0.012	0.012	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.949	0.968	55.758	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.025	0.005	58.727	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.009	0.004	55.575	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.025	-0.013	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.085	-0.041	59.377	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	HIS	0	-0.035	-0.015	61.657	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.960	0.978	63.412	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.026	-0.012	59.658	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.005	0.003	58.038	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.019	0.018	55.882	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.955	0.967	51.309	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.051	0.023	50.546	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.031	-0.017	45.260	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.014	-0.032	42.675	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.067	-0.019	38.221	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.021	-0.045	37.960	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.038	0.028	37.809	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.819	-0.895	32.841	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.031	-0.023	32.249	0.008	0.008	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.011	-0.008	35.496	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.008	-0.002	37.455	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.005	-0.009	40.163	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.877	0.941	42.518	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	152	GLN	0	0.026	0.025	44.878	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.944	0.964	45.220	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.911	-0.941	45.711	0.040	0.040	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.012	0.007	42.823	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.063	-0.011	40.200	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.925	0.985	37.736	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.006	-0.017	39.062	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.853	-0.948	35.215	0.090	0.090	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.088	-0.067	34.133	0.004	0.004	0.000	0.000	0.000	0.000
159	A	161	ASN	0	0.006	0.000	34.283	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.011	0.023	31.079	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	PRO	0	-0.005	0.015	28.505	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ILE	0	-0.001	0.005	23.914	0.017	0.017	0.000	0.000	0.000	0.000
163	A	165	ASN	0	0.010	-0.010	23.410	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.948	0.984	19.110	-0.298	-0.298	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.001	0.005	18.283	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.053	0.019	18.447	0.038	0.038	0.000	0.000	0.000	0.000
167	A	169	HIS	0	0.022	0.003	20.701	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.846	-0.937	22.490	0.252	0.252	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.050	-0.038	22.991	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.034	-0.020	20.410	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.878	-0.946	24.903	0.127	0.127	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.040	0.000	27.734	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.002	0.008	27.776	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.064	-0.032	26.165	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.067	-0.053	30.185	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.073	0.051	33.090	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.021	-0.028	33.861	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.914	0.964	34.337	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.819	-0.875	37.603	0.078	0.078	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.025	-0.025	40.239	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.956	-0.978	42.389	0.045	0.045	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.039	-0.014	44.005	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.863	0.928	43.953	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	186	CYS	0	-0.049	0.005	45.000	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	LYS	1	1.039	1.008	47.730	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.020	-0.016	49.477	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.938	-0.966	50.016	0.015	0.015	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.006	-0.031	46.865	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.068	-0.007	43.097	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.028	0.008	43.652	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.019	0.005	41.703	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.022	0.017	39.719	0.005	0.005	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.036	-0.024	35.276	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.014	0.017	35.768	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.054	-0.042	30.116	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.895	0.947	30.729	0.038	0.038	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.026	0.023	25.183	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.061	0.051	27.947	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.052	0.025	30.345	0.011	0.011	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.922	0.950	30.236	0.098	0.098	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.043	0.001	36.324	0.005	0.005	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.824	-0.906	38.137	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.873	0.926	31.677	0.077	0.077	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.872	0.937	37.856	0.066	0.066	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.043	0.020	38.885	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.014	-0.013	37.400	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.005	0.003	36.533	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.048	0.030	40.605	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	HIS	0	-0.049	-0.029	43.745	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.807	-0.890	40.048	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.047	0.028	43.362	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.006	-0.009	45.050	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.038	-0.025	46.577	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.023	-0.001	42.459	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.765	0.847	46.712	0.015	0.015	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.055	-0.003	49.765	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.014	-0.018	48.082	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.018	0.007	49.757	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.011	0.001	51.789	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	HIS	0	0.021	0.015	54.919	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.014	-0.005	51.646	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.844	0.926	53.993	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.015	0.003	57.065	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.017	-0.008	58.393	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	TYR	0	-0.039	-0.029	55.578	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	TRP	0	-0.039	-0.012	60.045	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.026	0.022	57.043	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.010	-0.011	58.117	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.933	0.951	56.704	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.015	0.027	52.954	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.896	-0.959	50.025	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	234	PHE	0	-0.017	0.001	43.492	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.929	0.981	44.918	0.006	0.006	0.000	0.000	0.000	0.000
234	A	236	TYR	0	-0.001	-0.007	39.186	0.003	0.003	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.044	0.029	39.043	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	GLY	0	-0.007	-0.004	37.186	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.037	0.011	32.895	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.012	-0.010	31.549	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.046	-0.028	26.194	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.931	-0.973	27.464	-0.148	-0.148	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.010	0.004	29.069	0.010	0.010	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.009	0.019	32.229	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	SER	0	-0.046	-0.024	35.627	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	LYS	1	1.056	1.016	38.190	0.063	0.063	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.028	-0.012	41.087	0.004	0.004	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.860	-0.928	36.807	-0.073	-0.073	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.868	-0.943	40.269	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.905	-0.951	42.356	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.052	-0.020	42.753	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.025	-0.004	39.137	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	GLN	0	0.008	0.005	43.788	0.003	0.003	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.063	-0.045	46.912	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.002	0.000	48.506	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.037	0.016	50.271	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.009	-0.003	51.444	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	HIS	0	0.012	0.010	51.840	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.047	-0.035	54.419	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.008	-0.016	55.617	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.031	0.000	58.497	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.011	-0.007	61.535	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	VAL	0	0.039	0.014	62.945	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.036	-0.022	64.354	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.005	0.010	60.075	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.021	-0.008	56.648	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.015	-0.007	55.136	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.826	-0.897	50.534	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.910	0.958	43.670	0.030	0.030	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.006	0.006	46.883	0.002	0.002	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.032	-0.019	41.075	0.002	0.002	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.829	-0.901	44.300	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.835	-0.920	41.179	-0.036	-0.036	0.000	0.000	0.000	0.000
272	A	274	ILE	0	-0.073	-0.025	35.916	0.002	0.002	0.000	0.000	0.000	0.000
273	A	275	PHE	0	0.035	0.016	34.872	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.047	-0.032	32.080	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.024	-0.027	29.306	0.000	0.000	0.000	0.000	0.000	0.000
276	A	278	THR	0	0.038	0.032	26.645	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.025	-0.023	25.330	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.047	-0.008	21.466	0.009	0.009	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.904	-0.958	26.420	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.835	-0.931	29.238	-0.060	-0.060	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.025	0.006	26.749	0.004	0.004	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.806	-0.892	30.954	0.011	0.011	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.935	0.973	32.537	0.051	0.051	0.000	0.000	0.000	0.000
284	A	286	MET	0	-0.006	0.013	33.027	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.037	-0.022	33.087	0.003	0.003	0.000	0.000	0.000	0.000
286	A	288	ASP	-1	-0.789	-0.858	36.703	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.065	-0.028	39.021	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	ILE	0	-0.045	-0.018	37.652	0.001	0.001	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.064	-0.024	38.544	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.893	0.964	40.352	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)