FMO DATABASE

FMODB ID: M3R5Z

Calculation Name: 1HQN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HQN

Chain ID: B

ChEMBL ID:

UniProt ID: P22535

Base Structure: X-ray

Registration Date: 2023-03-13

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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5904345.19512
FMO2-HF: Nuclear repulsion	5761942.636015
FMO2-HF: Total energy	-142402.559106
FMO2-MP2: Total energy	-142822.94741

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(B:15:LEU)

Summations of interaction energy for fragment #1(B:15: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.
-5.973	-1.151	3.665	-3.316	-5.172	-0.016

Interaction energy analysis for fragmet #1(B:15:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.026

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	B	17	ASN	0	0.014	-0.001	2.888	-3.385	-1.095	0.040	-0.914	-1.416	0.003
4	B	18	GLN	0	0.076	0.022	2.346	-3.807	-1.612	3.626	-2.339	-3.482	-0.019
5	B	19	GLN	0	0.017	0.026	4.163	0.445	0.782	-0.001	-0.063	-0.274	0.000
6	B	20	ALA	0	0.003	0.002	5.749	0.238	0.238	0.000	0.000	0.000	0.000
7	B	21	MET	0	0.022	0.007	7.928	0.034	0.034	0.000	0.000	0.000	0.000
8	B	22	ALA	0	0.014	0.016	8.096	0.083	0.083	0.000	0.000	0.000	0.000
9	B	23	ALA	0	0.008	0.004	9.841	0.071	0.071	0.000	0.000	0.000	0.000
10	B	24	ASN	0	-0.011	-0.012	11.994	0.084	0.084	0.000	0.000	0.000	0.000
11	B	25	LEU	0	0.015	0.002	13.118	0.031	0.031	0.000	0.000	0.000	0.000
12	B	26	GLN	0	0.012	0.009	14.187	0.046	0.046	0.000	0.000	0.000	0.000
13	B	27	ALA	0	0.033	0.006	16.028	0.022	0.022	0.000	0.000	0.000	0.000
14	B	28	ARG	1	0.767	0.845	17.674	0.138	0.138	0.000	0.000	0.000	0.000
15	B	29	GLN	0	-0.028	-0.020	17.785	0.006	0.006	0.000	0.000	0.000	0.000
16	B	30	ILE	0	0.022	0.011	19.075	0.012	0.012	0.000	0.000	0.000	0.000
17	B	31	VAL	0	0.011	0.006	22.072	0.010	0.010	0.000	0.000	0.000	0.000
18	B	32	LEU	0	-0.058	-0.008	22.453	0.007	0.007	0.000	0.000	0.000	0.000
19	B	33	GLN	0	-0.056	-0.027	22.615	0.006	0.006	0.000	0.000	0.000	0.000
20	B	34	GLN	0	-0.065	-0.036	25.702	0.009	0.009	0.000	0.000	0.000	0.000
21	B	35	SER	0	-0.049	-0.011	27.724	0.006	0.006	0.000	0.000	0.000	0.000
22	B	36	TYR	0	-0.027	-0.040	29.710	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	37	PRO	0	-0.016	-0.024	31.297	0.004	0.004	0.000	0.000	0.000	0.000
24	B	38	VAL	0	-0.002	0.021	33.390	0.001	0.001	0.000	0.000	0.000	0.000
25	B	39	ILE	0	-0.004	-0.007	35.661	0.001	0.001	0.000	0.000	0.000	0.000
26	B	40	GLN	0	-0.023	-0.003	38.213	0.002	0.002	0.000	0.000	0.000	0.000
27	B	41	GLN	0	0.000	0.018	40.673	0.002	0.002	0.000	0.000	0.000	0.000
28	B	42	VAL	0	-0.045	-0.024	39.227	0.001	0.001	0.000	0.000	0.000	0.000
29	B	43	GLU	-1	-0.825	-0.895	42.617	0.010	0.010	0.000	0.000	0.000	0.000
30	B	44	THR	0	0.009	-0.006	45.396	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	45	GLN	0	-0.053	-0.029	47.770	0.001	0.001	0.000	0.000	0.000	0.000
32	B	46	THR	0	0.056	0.040	50.624	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	47	PHE	0	-0.109	-0.050	49.467	0.001	0.001	0.000	0.000	0.000	0.000
34	B	48	ASP	-1	-0.648	-0.809	54.388	0.004	0.004	0.000	0.000	0.000	0.000
35	B	49	PRO	0	-0.033	-0.033	52.480	0.001	0.001	0.000	0.000	0.000	0.000
36	B	50	ALA	0	-0.040	-0.013	54.010	0.001	0.001	0.000	0.000	0.000	0.000
37	B	51	ASN	0	-0.134	-0.065	56.448	0.002	0.002	0.000	0.000	0.000	0.000
38	B	52	ARG	1	0.890	0.923	50.966	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	53	SER	0	0.070	0.041	48.663	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	54	VAL	0	-0.049	-0.011	44.204	0.000	0.000	0.000	0.000	0.000	0.000
41	B	55	PHE	0	-0.018	0.005	44.780	0.001	0.001	0.000	0.000	0.000	0.000
42	B	56	ASP	-1	-0.850	-0.929	40.625	0.022	0.022	0.000	0.000	0.000	0.000
43	B	57	VAL	0	0.015	0.021	40.403	0.000	0.000	0.000	0.000	0.000	0.000
44	B	58	THR	0	-0.032	-0.024	39.112	0.003	0.003	0.000	0.000	0.000	0.000
45	B	59	PRO	0	-0.026	0.003	35.675	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	60	ALA	0	0.023	0.016	37.871	0.003	0.003	0.000	0.000	0.000	0.000
47	B	61	ASN	0	-0.024	-0.025	33.582	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	62	VAL	0	0.008	-0.002	34.298	0.002	0.002	0.000	0.000	0.000	0.000
49	B	63	GLY	0	0.066	0.052	30.523	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	64	ILE	0	-0.039	-0.019	24.363	0.005	0.005	0.000	0.000	0.000	0.000
51	B	65	VAL	0	0.004	-0.008	28.316	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	66	LYS	1	0.868	0.905	27.736	0.040	0.040	0.000	0.000	0.000	0.000
53	B	67	GLY	0	0.035	0.016	29.405	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	68	PHE	0	-0.004	-0.004	32.192	0.001	0.001	0.000	0.000	0.000	0.000
55	B	69	LEU	0	-0.019	0.011	35.874	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	70	VAL	0	-0.013	-0.027	38.650	0.002	0.002	0.000	0.000	0.000	0.000
57	B	71	LYS	1	0.971	1.003	41.365	0.009	0.009	0.000	0.000	0.000	0.000
58	B	72	VAL	0	-0.012	-0.019	44.564	0.002	0.002	0.000	0.000	0.000	0.000
59	B	73	THR	0	-0.006	-0.006	47.278	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	74	ALA	0	-0.017	-0.015	50.981	0.001	0.001	0.000	0.000	0.000	0.000
61	B	75	ALA	0	0.073	0.064	53.717	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	76	ILE	0	-0.043	-0.019	53.936	0.001	0.001	0.000	0.000	0.000	0.000
63	B	77	THR	0	0.058	0.000	58.372	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	78	ASN	0	-0.053	-0.036	61.934	0.001	0.001	0.000	0.000	0.000	0.000
65	B	79	ASN	0	-0.049	-0.041	63.432	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	80	HIS	0	0.025	0.051	65.738	0.000	0.000	0.000	0.000	0.000	0.000
67	B	81	ALA	0	-0.027	-0.021	67.534	0.000	0.000	0.000	0.000	0.000	0.000
68	B	82	THR	0	-0.094	-0.087	70.055	0.000	0.000	0.000	0.000	0.000	0.000
69	B	83	GLU	-1	-0.907	-0.926	65.972	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	84	ALA	0	0.007	0.008	63.706	0.000	0.000	0.000	0.000	0.000	0.000
71	B	85	VAL	0	-0.037	-0.011	58.911	0.000	0.000	0.000	0.000	0.000	0.000
72	B	86	ALA	0	-0.011	-0.030	57.752	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	87	LEU	0	-0.010	0.018	51.955	0.001	0.001	0.000	0.000	0.000	0.000
74	B	88	THR	0	-0.035	-0.023	50.036	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	89	ASP	-1	-0.857	-0.930	47.414	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	90	PHE	0	-0.031	-0.029	43.124	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	91	GLY	0	0.068	0.052	46.608	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	92	PRO	0	0.098	0.028	47.660	0.001	0.001	0.000	0.000	0.000	0.000
79	B	93	ALA	0	-0.015	0.005	42.874	0.001	0.001	0.000	0.000	0.000	0.000
80	B	94	ASN	0	-0.037	-0.023	43.684	0.001	0.001	0.000	0.000	0.000	0.000
81	B	95	LEU	0	0.054	0.029	46.002	0.002	0.002	0.000	0.000	0.000	0.000
82	B	96	VAL	0	-0.055	-0.013	41.430	0.002	0.002	0.000	0.000	0.000	0.000
83	B	97	GLN	0	-0.047	-0.032	43.167	0.000	0.000	0.000	0.000	0.000	0.000
84	B	98	ARG	1	0.810	0.867	37.555	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	99	VAL	0	0.012	0.021	35.834	0.000	0.000	0.000	0.000	0.000	0.000
86	B	100	ILE	0	-0.018	-0.014	34.231	0.001	0.001	0.000	0.000	0.000	0.000
87	B	101	TYR	0	0.001	-0.012	29.318	0.000	0.000	0.000	0.000	0.000	0.000
88	B	102	TYR	0	-0.022	-0.013	31.303	0.002	0.002	0.000	0.000	0.000	0.000
89	B	103	ASP	-1	-0.714	-0.837	26.376	0.053	0.053	0.000	0.000	0.000	0.000
90	B	104	PRO	0	0.014	-0.007	28.645	0.001	0.001	0.000	0.000	0.000	0.000
91	B	105	ASP	-1	-0.923	-0.946	25.604	0.083	0.083	0.000	0.000	0.000	0.000
92	B	106	ASN	0	-0.090	-0.052	29.154	0.000	0.000	0.000	0.000	0.000	0.000
93	B	107	GLN	0	-0.017	0.003	24.907	0.008	0.008	0.000	0.000	0.000	0.000
94	B	108	ARG	1	0.827	0.899	28.381	-0.042	-0.042	0.000	0.000	0.000	0.000
95	B	109	HIS	0	-0.050	-0.039	25.048	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	110	THR	0	-0.007	-0.013	28.269	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	111	GLU	-1	-0.823	-0.900	30.695	0.030	0.030	0.000	0.000	0.000	0.000
98	B	112	THR	0	-0.038	-0.031	33.448	0.000	0.000	0.000	0.000	0.000	0.000
99	B	113	SER	0	0.043	0.028	35.387	0.000	0.000	0.000	0.000	0.000	0.000
100	B	114	GLY	0	0.060	0.033	37.983	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	115	TRP	0	0.043	0.014	38.218	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	116	HIS	0	-0.020	0.022	31.713	0.000	0.000	0.000	0.000	0.000	0.000
103	B	117	LEU	0	0.016	0.001	34.157	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	118	HIS	0	0.063	0.030	35.762	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	119	PHE	0	-0.013	-0.017	36.896	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	120	VAL	0	0.021	0.011	30.767	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	121	ASN	0	-0.042	-0.016	33.352	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	122	THR	0	0.027	0.022	35.285	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	123	ALA	0	-0.035	-0.031	32.692	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	124	LYS	1	0.739	0.863	27.412	0.041	0.041	0.000	0.000	0.000	0.000
111	B	125	GLN	0	-0.003	0.021	31.995	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	126	GLY	0	0.021	0.022	34.832	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	127	ALA	0	-0.041	-0.030	35.391	0.000	0.000	0.000	0.000	0.000	0.000
114	B	128	PRO	0	-0.019	-0.009	38.880	0.001	0.001	0.000	0.000	0.000	0.000
115	B	129	PHE	0	0.021	0.003	37.054	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	130	LEU	0	-0.036	-0.029	39.676	0.002	0.002	0.000	0.000	0.000	0.000
117	B	131	SER	0	-0.022	-0.003	42.267	0.001	0.001	0.000	0.000	0.000	0.000
118	B	132	SER	0	-0.003	-0.002	44.595	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	133	MET	0	-0.022	-0.014	42.682	0.000	0.000	0.000	0.000	0.000	0.000
120	B	134	VAL	0	0.011	0.007	47.145	0.000	0.000	0.000	0.000	0.000	0.000
121	B	135	THR	0	-0.051	-0.036	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	136	ASP	-1	-0.908	-0.954	51.409	-0.027	-0.027	0.000	0.000	0.000	0.000
123	B	137	SER	0	-0.013	-0.006	52.265	0.001	0.001	0.000	0.000	0.000	0.000
124	B	138	PRO	0	0.019	0.012	54.358	0.001	0.001	0.000	0.000	0.000	0.000
125	B	139	ILE	0	-0.044	-0.020	54.031	0.001	0.001	0.000	0.000	0.000	0.000
126	B	140	LYS	1	0.955	0.972	55.212	0.017	0.017	0.000	0.000	0.000	0.000
127	B	141	TYR	0	-0.007	0.006	49.968	0.000	0.000	0.000	0.000	0.000	0.000
128	B	142	GLY	0	0.046	0.012	51.159	0.001	0.001	0.000	0.000	0.000	0.000
129	B	143	ASP	-1	-0.900	-0.945	51.186	-0.019	-0.019	0.000	0.000	0.000	0.000
130	B	144	VAL	0	-0.059	-0.032	52.055	0.001	0.001	0.000	0.000	0.000	0.000
131	B	145	MET	0	-0.030	-0.027	49.434	0.001	0.001	0.000	0.000	0.000	0.000
132	B	146	ASN	0	0.017	0.023	51.389	0.001	0.001	0.000	0.000	0.000	0.000
133	B	147	VAL	0	-0.046	-0.019	44.828	0.001	0.001	0.000	0.000	0.000	0.000
134	B	148	ILE	0	-0.048	-0.037	42.965	0.001	0.001	0.000	0.000	0.000	0.000
135	B	149	ASP	-1	-0.895	-0.953	47.612	-0.013	-0.013	0.000	0.000	0.000	0.000
136	B	150	ALA	0	0.021	0.003	51.093	0.001	0.001	0.000	0.000	0.000	0.000
137	B	151	PRO	0	0.029	0.055	53.379	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	152	ALA	0	0.028	0.004	55.772	0.000	0.000	0.000	0.000	0.000	0.000
139	B	153	THR	0	-0.063	-0.041	56.816	0.000	0.000	0.000	0.000	0.000	0.000
140	B	154	ILE	0	0.035	0.038	57.610	0.000	0.000	0.000	0.000	0.000	0.000
141	B	155	ALA	0	-0.006	-0.016	61.434	0.000	0.000	0.000	0.000	0.000	0.000
142	B	156	ALA	0	0.048	0.029	65.128	0.000	0.000	0.000	0.000	0.000	0.000
143	B	157	GLY	0	-0.011	-0.004	67.078	0.000	0.000	0.000	0.000	0.000	0.000
144	B	158	ALA	0	-0.088	-0.037	64.567	0.000	0.000	0.000	0.000	0.000	0.000
145	B	159	THR	0	0.023	-0.009	61.281	0.000	0.000	0.000	0.000	0.000	0.000
146	B	160	GLY	0	-0.053	-0.023	59.021	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	161	GLU	-1	-0.893	-0.955	56.339	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	162	LEU	0	-0.050	-0.040	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	163	THR	0	-0.009	0.002	48.318	0.001	0.001	0.000	0.000	0.000	0.000
150	B	164	MET	0	-0.060	-0.007	42.472	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	165	TYR	0	0.008	-0.014	41.838	0.001	0.001	0.000	0.000	0.000	0.000
152	B	166	TYR	0	-0.001	-0.016	38.755	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	167	TRP	0	-0.013	0.001	31.269	0.001	0.001	0.000	0.000	0.000	0.000
154	B	168	VAL	0	0.009	-0.001	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	169	PRO	0	-0.057	-0.016	28.911	0.000	0.000	0.000	0.000	0.000	0.000
156	B	170	LEU	0	0.002	0.013	27.559	0.005	0.005	0.000	0.000	0.000	0.000
157	B	171	ALA	0	0.002	-0.013	24.867	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	172	TYR	0	0.000	0.008	23.165	0.002	0.002	0.000	0.000	0.000	0.000
159	B	173	SER	0	-0.028	-0.022	25.137	0.000	0.000	0.000	0.000	0.000	0.000
160	B	174	GLU	-1	-0.791	-0.880	26.527	-0.042	-0.042	0.000	0.000	0.000	0.000
161	B	175	THR	0	0.000	0.000	23.620	0.002	0.002	0.000	0.000	0.000	0.000
162	B	176	ASP	-1	-0.833	-0.885	19.782	-0.126	-0.126	0.000	0.000	0.000	0.000
163	B	177	LEU	0	0.033	0.002	21.676	0.011	0.011	0.000	0.000	0.000	0.000
164	B	178	THR	0	-0.066	-0.051	18.448	0.011	0.011	0.000	0.000	0.000	0.000
165	B	179	GLY	0	-0.002	-0.005	20.625	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	180	ALA	0	-0.042	-0.011	22.805	0.006	0.006	0.000	0.000	0.000	0.000
167	B	181	VAL	0	0.018	0.009	23.971	0.009	0.009	0.000	0.000	0.000	0.000
168	B	182	LEU	0	-0.026	0.002	24.553	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	183	ALA	0	-0.003	0.006	26.896	0.009	0.009	0.000	0.000	0.000	0.000
170	B	184	ASN	0	0.004	-0.014	29.971	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	185	VAL	0	0.030	0.022	29.243	0.001	0.001	0.000	0.000	0.000	0.000
172	B	186	PRO	0	0.016	0.006	32.092	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	187	GLN	0	-0.046	-0.034	35.440	0.002	0.002	0.000	0.000	0.000	0.000
174	B	188	SER	0	-0.018	-0.001	33.193	0.004	0.004	0.000	0.000	0.000	0.000
175	B	189	LYS	1	0.948	0.984	33.542	-0.021	-0.021	0.000	0.000	0.000	0.000
176	B	190	GLN	0	0.033	0.026	31.636	0.000	0.000	0.000	0.000	0.000	0.000
177	B	191	ARG	1	0.871	0.932	34.252	-0.031	-0.031	0.000	0.000	0.000	0.000
178	B	192	LEU	0	-0.002	0.003	35.350	0.000	0.000	0.000	0.000	0.000	0.000
179	B	193	LYS	1	0.858	0.926	37.356	-0.021	-0.021	0.000	0.000	0.000	0.000
180	B	194	LEU	0	0.000	-0.004	39.127	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	195	GLU	-1	-0.825	-0.887	41.797	0.017	0.017	0.000	0.000	0.000	0.000
182	B	196	PHE	0	0.026	-0.004	44.079	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	197	ALA	0	-0.019	-0.002	46.747	0.001	0.001	0.000	0.000	0.000	0.000
184	B	198	ASN	0	0.037	-0.004	49.171	0.000	0.000	0.000	0.000	0.000	0.000
185	B	199	ASN	0	0.106	0.032	52.615	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	200	ASN	0	-0.045	-0.004	53.458	0.000	0.000	0.000	0.000	0.000	0.000
187	B	201	THR	0	-0.017	-0.011	48.777	0.000	0.000	0.000	0.000	0.000	0.000
188	B	202	ALA	0	0.011	0.016	51.460	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	203	PHE	0	0.047	0.034	52.559	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	204	ALA	0	0.019	0.020	53.749	0.001	0.001	0.000	0.000	0.000	0.000
191	B	205	ALA	0	0.076	0.028	55.830	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	206	VAL	0	0.036	0.007	57.914	0.000	0.000	0.000	0.000	0.000	0.000
193	B	207	GLY	0	-0.029	-0.010	58.185	0.001	0.001	0.000	0.000	0.000	0.000
194	B	208	ALA	0	-0.032	-0.001	55.494	0.001	0.001	0.000	0.000	0.000	0.000
195	B	209	ASN	0	0.010	-0.030	48.352	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	210	PRO	0	0.033	0.019	50.397	0.001	0.001	0.000	0.000	0.000	0.000
197	B	211	LEU	0	-0.069	-0.017	43.444	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	212	GLU	-1	-0.907	-0.970	44.472	0.002	0.002	0.000	0.000	0.000	0.000
199	B	213	ALA	0	0.018	0.031	47.337	0.000	0.000	0.000	0.000	0.000	0.000
200	B	214	ILE	0	-0.085	-0.012	49.523	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	215	TYR	0	0.053	-0.009	51.421	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	216	GLN	0	-0.030	-0.029	54.963	0.000	0.000	0.000	0.000	0.000	0.000
203	B	217	GLY	0	-0.004	0.001	56.772	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	218	ALA	0	-0.028	-0.024	60.467	0.001	0.001	0.000	0.000	0.000	0.000
205	B	219	GLY	0	0.051	0.038	63.138	0.000	0.000	0.000	0.000	0.000	0.000
206	B	220	ALA	0	-0.034	-0.031	58.921	0.000	0.000	0.000	0.000	0.000	0.000
207	B	221	ALA	0	-0.074	-0.037	60.535	0.000	0.000	0.000	0.000	0.000	0.000
208	B	222	ASP	-1	-0.834	-0.912	62.487	0.001	0.001	0.000	0.000	0.000	0.000
209	B	223	CYS	0	-0.097	-0.023	59.377	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	224	GLU	-1	-0.905	-0.942	58.952	0.002	0.002	0.000	0.000	0.000	0.000
211	B	225	PHE	0	-0.074	-0.056	51.925	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	226	GLU	-1	-0.838	-0.873	57.602	0.000	0.000	0.000	0.000	0.000	0.000
213	B	227	GLU	-1	-0.936	-0.984	55.496	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	228	ILE	0	-0.035	-0.009	49.842	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	229	SER	0	0.016	-0.004	51.186	0.001	0.001	0.000	0.000	0.000	0.000
216	B	230	TYR	0	-0.071	-0.052	45.152	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	231	THR	0	-0.007	-0.021	45.020	0.000	0.000	0.000	0.000	0.000	0.000
218	B	232	VAL	0	-0.036	-0.003	39.709	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	233	TYR	0	0.039	0.011	40.151	0.001	0.001	0.000	0.000	0.000	0.000
220	B	234	GLN	0	-0.001	-0.012	33.986	0.000	0.000	0.000	0.000	0.000	0.000
221	B	235	SER	0	-0.002	-0.005	33.649	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	236	TYR	0	0.003	-0.020	31.412	0.002	0.002	0.000	0.000	0.000	0.000
223	B	237	LEU	0	-0.029	-0.001	26.757	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	238	ASP	-1	-0.789	-0.881	30.823	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	239	GLN	0	-0.064	-0.046	31.727	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	240	LEU	0	0.005	0.005	26.702	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	241	PRO	0	0.036	0.029	24.136	0.004	0.004	0.000	0.000	0.000	0.000
228	B	242	VAL	0	-0.007	-0.003	24.875	0.004	0.004	0.000	0.000	0.000	0.000
229	B	243	GLY	0	0.006	0.005	22.345	-0.007	-0.007	0.000	0.000	0.000	0.000
230	B	244	GLN	0	-0.054	-0.039	18.965	0.003	0.003	0.000	0.000	0.000	0.000
231	B	245	ASN	0	-0.042	-0.031	18.682	0.001	0.001	0.000	0.000	0.000	0.000
232	B	246	GLY	0	0.062	0.046	21.825	0.008	0.008	0.000	0.000	0.000	0.000
233	B	247	TYR	0	0.018	0.004	23.328	-0.007	-0.007	0.000	0.000	0.000	0.000
234	B	248	ILE	0	-0.056	-0.005	19.692	0.006	0.006	0.000	0.000	0.000	0.000
235	B	249	LEU	0	0.028	-0.003	19.627	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	250	PRO	0	-0.023	0.008	17.022	0.004	0.004	0.000	0.000	0.000	0.000
237	B	251	LEU	0	0.034	-0.007	15.241	0.013	0.013	0.000	0.000	0.000	0.000
238	B	252	ILE	0	-0.002	0.019	10.832	0.019	0.019	0.000	0.000	0.000	0.000
239	B	253	ASP	-1	-0.762	-0.828	15.185	-0.090	-0.090	0.000	0.000	0.000	0.000
240	B	254	LEU	0	0.041	0.009	18.441	0.010	0.010	0.000	0.000	0.000	0.000
241	B	255	SER	0	-0.079	-0.038	16.367	0.019	0.019	0.000	0.000	0.000	0.000
242	B	256	THR	0	-0.080	-0.058	16.719	0.018	0.018	0.000	0.000	0.000	0.000
243	B	257	LEU	0	-0.031	-0.006	18.944	-0.006	-0.006	0.000	0.000	0.000	0.000
244	B	258	TYR	0	-0.046	-0.053	21.898	-0.009	-0.009	0.000	0.000	0.000	0.000
245	B	259	ASN	0	0.015	0.013	23.951	0.000	0.000	0.000	0.000	0.000	0.000
246	B	260	LEU	0	0.008	0.005	26.885	-0.006	-0.006	0.000	0.000	0.000	0.000
247	B	261	GLU	-1	-0.785	-0.861	28.389	0.035	0.035	0.000	0.000	0.000	0.000
248	B	262	ASN	0	0.015	0.012	31.424	-0.004	-0.004	0.000	0.000	0.000	0.000
249	B	263	SER	0	-0.021	-0.004	33.752	0.004	0.004	0.000	0.000	0.000	0.000
250	B	264	ALA	0	0.014	0.006	35.703	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	265	GLN	0	-0.020	-0.003	34.786	0.003	0.003	0.000	0.000	0.000	0.000
252	B	266	ALA	0	0.063	0.022	39.112	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	267	GLY	0	0.014	0.009	41.577	0.001	0.001	0.000	0.000	0.000	0.000
254	B	268	LEU	0	-0.018	0.003	41.591	0.000	0.000	0.000	0.000	0.000	0.000
255	B	269	THR	0	0.019	-0.002	44.152	0.001	0.001	0.000	0.000	0.000	0.000
256	B	270	PRO	0	0.004	-0.001	45.699	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	271	ASN	0	-0.026	-0.032	46.027	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	272	VAL	0	0.008	0.028	42.313	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	273	ASP	-1	-0.775	-0.846	38.101	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	274	PHE	0	0.009	0.020	38.198	0.002	0.002	0.000	0.000	0.000	0.000
261	B	275	VAL	0	-0.042	-0.034	32.641	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	276	VAL	0	0.033	0.024	32.183	0.004	0.004	0.000	0.000	0.000	0.000
263	B	277	GLN	0	0.012	0.006	28.732	-0.005	-0.005	0.000	0.000	0.000	0.000
264	B	278	TYR	0	-0.029	0.014	25.156	0.001	0.001	0.000	0.000	0.000	0.000
265	B	279	ALA	0	0.032	0.008	25.079	0.003	0.003	0.000	0.000	0.000	0.000
266	B	280	ASN	0	0.011	-0.005	20.165	-0.013	-0.013	0.000	0.000	0.000	0.000
267	B	281	LEU	0	-0.009	-0.014	16.986	0.007	0.007	0.000	0.000	0.000	0.000
268	B	282	TYR	0	-0.009	0.004	18.237	0.001	0.001	0.000	0.000	0.000	0.000
269	B	283	ARG	1	0.925	0.972	15.253	0.013	0.013	0.000	0.000	0.000	0.000
270	B	284	TYR	0	0.044	0.005	19.875	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	285	LEU	0	-0.012	-0.005	21.252	-0.010	-0.010	0.000	0.000	0.000	0.000
272	B	286	SER	0	-0.078	-0.066	24.339	-0.005	-0.005	0.000	0.000	0.000	0.000
273	B	287	THR	0	0.009	-0.027	28.027	0.005	0.005	0.000	0.000	0.000	0.000
274	B	288	ILE	0	-0.027	-0.007	30.616	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	289	ALA	0	0.004	0.004	34.312	0.004	0.004	0.000	0.000	0.000	0.000
276	B	290	VAL	0	0.026	0.005	36.848	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	291	PHE	0	-0.052	-0.033	40.419	0.002	0.002	0.000	0.000	0.000	0.000
278	B	292	ASP	-1	-0.732	-0.829	42.971	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	293	ASN	0	0.002	-0.029	45.535	0.003	0.003	0.000	0.000	0.000	0.000
280	B	294	GLY	0	0.027	0.011	48.075	0.000	0.000	0.000	0.000	0.000	0.000
281	B	295	GLY	0	-0.013	-0.002	49.291	0.000	0.000	0.000	0.000	0.000	0.000
282	B	296	SER	0	-0.048	-0.014	50.485	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	297	PHE	0	0.010	0.008	44.919	0.000	0.000	0.000	0.000	0.000	0.000
284	B	298	ASN	0	-0.036	-0.037	48.000	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	299	ALA	0	0.023	0.008	46.948	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	300	GLY	0	0.003	-0.006	45.225	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	301	THR	0	-0.023	-0.028	46.139	0.000	0.000	0.000	0.000	0.000	0.000
288	B	302	ASP	-1	-0.771	-0.856	46.928	-0.010	-0.010	0.000	0.000	0.000	0.000
289	B	303	ILE	0	-0.005	0.003	41.796	0.001	0.001	0.000	0.000	0.000	0.000
290	B	304	ASN	0	-0.070	-0.038	44.198	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	305	TYR	0	-0.052	-0.070	37.876	-0.003	-0.003	0.000	0.000	0.000	0.000
292	B	306	LEU	0	0.008	0.023	36.770	0.003	0.003	0.000	0.000	0.000	0.000
293	B	307	SER	0	-0.028	-0.053	33.906	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	308	GLN	0	0.027	0.031	27.716	0.006	0.006	0.000	0.000	0.000	0.000
295	B	309	ARG	1	0.759	0.861	29.733	0.013	0.013	0.000	0.000	0.000	0.000
296	B	310	THR	0	0.020	0.010	24.488	0.003	0.003	0.000	0.000	0.000	0.000
297	B	311	ALA	0	0.065	0.031	26.653	0.001	0.001	0.000	0.000	0.000	0.000
298	B	312	ASN	0	-0.067	-0.037	25.662	0.002	0.002	0.000	0.000	0.000	0.000
299	B	313	PHE	0	-0.018	-0.022	29.100	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	314	SER	0	0.000	0.010	27.731	0.001	0.001	0.000	0.000	0.000	0.000
301	B	315	ASP	-1	-0.743	-0.820	30.338	-0.025	-0.025	0.000	0.000	0.000	0.000
302	B	316	THR	0	-0.038	-0.021	26.653	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	317	ARG	1	0.889	0.947	30.091	0.044	0.044	0.000	0.000	0.000	0.000
304	B	318	LYS	1	0.923	0.973	32.800	0.026	0.026	0.000	0.000	0.000	0.000
305	B	319	LEU	0	-0.038	-0.021	35.375	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	320	ASP	-1	-0.777	-0.854	38.540	-0.027	-0.027	0.000	0.000	0.000	0.000
307	B	321	PRO	0	0.052	0.006	41.182	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	322	LYS	1	0.975	0.993	41.965	0.022	0.022	0.000	0.000	0.000	0.000
309	B	323	THR	0	-0.014	-0.030	38.834	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	324	TRP	0	-0.015	-0.012	33.001	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	325	ALA	0	0.011	-0.007	37.907	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	326	ALA	0	0.000	0.001	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	327	GLN	0	-0.033	-0.025	33.764	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	328	THR	0	0.012	0.007	35.567	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	329	ARG	1	0.795	0.879	36.991	0.029	0.029	0.000	0.000	0.000	0.000
316	B	330	ARG	1	0.865	0.939	34.686	0.058	0.058	0.000	0.000	0.000	0.000
317	B	331	ARG	1	0.814	0.888	27.543	0.070	0.070	0.000	0.000	0.000	0.000
318	B	332	ILE	0	-0.001	0.016	34.861	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	333	ALA	0	0.010	0.009	37.674	0.003	0.003	0.000	0.000	0.000	0.000
320	B	334	THR	0	-0.004	-0.002	40.457	0.002	0.002	0.000	0.000	0.000	0.000
321	B	335	ASP	-1	-0.814	-0.867	41.110	-0.030	-0.030	0.000	0.000	0.000	0.000
322	B	336	PHE	0	-0.002	-0.002	36.297	0.001	0.001	0.000	0.000	0.000	0.000
323	B	337	PRO	0	0.042	0.015	41.853	0.000	0.000	0.000	0.000	0.000	0.000
324	B	338	LYS	1	0.860	0.909	43.924	0.011	0.011	0.000	0.000	0.000	0.000
325	B	339	GLY	0	0.016	0.014	44.342	0.001	0.001	0.000	0.000	0.000	0.000
326	B	340	VAL	0	-0.015	0.012	39.091	0.001	0.001	0.000	0.000	0.000	0.000
327	B	341	TYR	0	-0.025	-0.013	37.890	-0.003	-0.003	0.000	0.000	0.000	0.000
328	B	342	TYR	0	0.019	-0.007	30.652	0.002	0.002	0.000	0.000	0.000	0.000
329	B	343	CYS	0	-0.051	-0.019	29.578	-0.002	-0.002	0.000	0.000	0.000	0.000
330	B	344	ASP	-1	-0.769	-0.850	27.764	-0.066	-0.066	0.000	0.000	0.000	0.000
331	B	345	ASN	0	-0.013	-0.014	24.421	-0.006	-0.006	0.000	0.000	0.000	0.000
332	B	346	ARG	1	0.858	0.889	23.353	0.051	0.051	0.000	0.000	0.000	0.000
333	B	347	ASP	-1	-0.919	-0.950	21.530	-0.120	-0.120	0.000	0.000	0.000	0.000
334	B	348	LYS	1	0.857	0.919	19.121	0.149	0.149	0.000	0.000	0.000	0.000
335	B	349	PRO	0	0.033	0.025	18.662	0.010	0.010	0.000	0.000	0.000	0.000
336	B	350	ILE	0	-0.022	0.006	19.901	-0.005	-0.005	0.000	0.000	0.000	0.000
337	B	351	TYR	0	-0.009	-0.005	13.215	0.012	0.012	0.000	0.000	0.000	0.000
338	B	352	THR	0	0.041	0.024	18.739	-0.003	-0.003	0.000	0.000	0.000	0.000
339	B	353	LEU	0	-0.016	-0.016	17.241	0.005	0.005	0.000	0.000	0.000	0.000
340	B	354	GLN	0	-0.016	-0.009	12.025	-0.042	-0.042	0.000	0.000	0.000	0.000
341	B	355	TYR	0	-0.020	-0.003	16.293	-0.021	-0.021	0.000	0.000	0.000	0.000
342	B	356	GLY	0	-0.020	-0.002	19.718	0.003	0.003	0.000	0.000	0.000	0.000
343	B	357	ASN	0	-0.015	-0.033	21.833	0.001	0.001	0.000	0.000	0.000	0.000
344	B	358	VAL	0	0.014	-0.001	23.675	-0.007	-0.007	0.000	0.000	0.000	0.000
345	B	359	GLY	0	0.023	0.030	26.360	0.006	0.006	0.000	0.000	0.000	0.000
346	B	360	PHE	0	-0.002	-0.007	29.741	-0.006	-0.006	0.000	0.000	0.000	0.000
347	B	361	VAL	0	-0.035	-0.030	32.046	0.004	0.004	0.000	0.000	0.000	0.000
348	B	362	VAL	0	0.058	0.021	35.326	-0.003	-0.003	0.000	0.000	0.000	0.000
349	B	363	ASN	0	-0.026	-0.005	38.871	0.002	0.002	0.000	0.000	0.000	0.000
350	B	364	PRO	0	0.035	0.025	41.775	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	365	LYS	1	0.827	0.923	44.858	0.015	0.015	0.000	0.000	0.000	0.000
352	B	366	THR	0	0.007	-0.017	48.266	0.001	0.001	0.000	0.000	0.000	0.000
353	B	367	VAL	0	-0.020	-0.003	46.920	0.000	0.000	0.000	0.000	0.000	0.000
354	B	368	ASN	0	-0.022	-0.004	49.542	0.001	0.001	0.000	0.000	0.000	0.000
355	B	369	GLN	0	0.003	-0.016	50.474	0.001	0.001	0.000	0.000	0.000	0.000
356	B	370	ASN	0	-0.015	-0.017	49.084	0.000	0.000	0.000	0.000	0.000	0.000
357	B	371	ALA	0	-0.015	0.021	46.571	0.000	0.000	0.000	0.000	0.000	0.000
358	B	372	ARG	1	0.832	0.899	42.638	-0.002	-0.002	0.000	0.000	0.000	0.000
359	B	373	LEU	0	-0.015	-0.008	38.059	-0.002	-0.002	0.000	0.000	0.000	0.000
360	B	374	LEU	0	-0.003	0.000	38.793	0.003	0.003	0.000	0.000	0.000	0.000
361	B	375	MET	0	-0.040	-0.011	32.972	-0.003	-0.003	0.000	0.000	0.000	0.000
362	B	376	GLY	0	0.055	0.015	33.489	0.003	0.003	0.000	0.000	0.000	0.000
363	B	377	TYR	0	-0.047	-0.031	27.927	-0.003	-0.003	0.000	0.000	0.000	0.000
364	B	378	GLU	-1	-0.644	-0.745	26.240	-0.039	-0.039	0.000	0.000	0.000	0.000
365	B	379	TYR	0	-0.111	-0.092	22.516	-0.006	-0.006	0.000	0.000	0.000	0.000
366	B	380	PHE	0	0.040	0.025	18.831	0.001	0.001	0.000	0.000	0.000	0.000
367	B	381	THR	0	0.000	-0.011	18.465	0.006	0.006	0.000	0.000	0.000	0.000
368	B	382	SER	0	0.009	0.018	14.492	-0.021	-0.021	0.000	0.000	0.000	0.000
369	B	383	ARG	1	0.841	0.921	17.681	-0.069	-0.069	0.000	0.000	0.000	0.000
370	B	384	THR	0	-0.032	-0.012	16.430	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:LEU)