FMO DATABASE

FMODB ID: NN7ZQ

Calculation Name: 1SVA-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SVA

Chain ID: 1

ChEMBL ID:

UniProt ID: P03087

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	OptAll
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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4536033.758339
FMO2-HF: Nuclear repulsion	4399614.412149
FMO2-HF: Total energy	-136419.346191
FMO2-MP2: Total energy	-136812.969073

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(1:14:PRO)

Summations of interaction energy for fragment #1(1:14:PRO)

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.
-0.953	1.566	-0.005	-1.218	-1.296	0.003

Interaction energy analysis for fragmet #1(1:14:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.086 / q_NPA : 0.046

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	1	16	LYS	1	0.869	0.933	3.787	-0.940	1.579	-0.005	-1.218	-1.296	0.003
4	1	17	PRO	0	0.005	0.005	5.452	0.132	0.132	0.000	0.000	0.000	0.000
5	1	18	LYS	1	0.958	0.962	8.505	0.342	0.342	0.000	0.000	0.000	0.000
6	1	19	GLU	-1	-0.756	-0.862	11.670	-0.526	-0.526	0.000	0.000	0.000	0.000
7	1	20	PRO	0	-0.029	-0.014	14.522	0.023	0.023	0.000	0.000	0.000	0.000
8	1	21	VAL	0	0.003	0.003	17.253	0.004	0.004	0.000	0.000	0.000	0.000
9	1	22	GLN	0	-0.015	0.001	19.936	0.022	0.022	0.000	0.000	0.000	0.000
10	1	23	VAL	0	0.021	0.010	23.106	0.008	0.008	0.000	0.000	0.000	0.000
11	1	24	PRO	0	0.014	0.004	26.043	-0.002	-0.002	0.000	0.000	0.000	0.000
12	1	25	LYS	1	0.919	0.963	28.474	0.108	0.108	0.000	0.000	0.000	0.000
13	1	26	LEU	0	0.036	0.026	29.491	0.006	0.006	0.000	0.000	0.000	0.000
14	1	27	VAL	0	-0.029	-0.018	31.510	-0.005	-0.005	0.000	0.000	0.000	0.000
15	1	28	ILE	0	0.031	0.008	34.345	0.000	0.000	0.000	0.000	0.000	0.000
16	1	29	LYS	1	0.961	0.977	34.344	0.064	0.064	0.000	0.000	0.000	0.000
17	1	30	GLY	0	0.005	-0.008	37.377	0.000	0.000	0.000	0.000	0.000	0.000
18	1	31	GLY	0	0.026	0.030	40.700	0.000	0.000	0.000	0.000	0.000	0.000
19	1	32	ILE	0	0.007	-0.001	43.843	-0.002	-0.002	0.000	0.000	0.000	0.000
20	1	33	GLU	-1	-0.831	-0.937	45.069	-0.044	-0.044	0.000	0.000	0.000	0.000
21	1	34	VAL	0	-0.033	-0.006	40.002	-0.001	-0.001	0.000	0.000	0.000	0.000
22	1	35	LEU	0	-0.014	-0.004	43.146	-0.002	-0.002	0.000	0.000	0.000	0.000
23	1	36	GLY	0	-0.001	0.007	45.044	0.000	0.000	0.000	0.000	0.000	0.000
24	1	37	VAL	0	-0.044	-0.017	40.295	0.000	0.000	0.000	0.000	0.000	0.000
25	1	38	LYS	1	0.858	0.910	43.432	0.044	0.044	0.000	0.000	0.000	0.000
26	1	39	THR	0	-0.019	-0.011	39.150	-0.002	-0.002	0.000	0.000	0.000	0.000
27	1	40	GLY	0	0.017	0.002	39.606	0.002	0.002	0.000	0.000	0.000	0.000
28	1	41	VAL	0	0.031	0.007	40.789	0.001	0.001	0.000	0.000	0.000	0.000
29	1	42	ASP	-1	-0.886	-0.947	37.355	-0.068	-0.068	0.000	0.000	0.000	0.000
30	1	43	SER	0	-0.098	-0.033	37.577	-0.002	-0.002	0.000	0.000	0.000	0.000
31	1	44	PHE	0	0.003	0.001	33.217	0.003	0.003	0.000	0.000	0.000	0.000
32	1	45	THR	0	-0.013	-0.020	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
33	1	46	GLU	-1	-0.883	-0.938	35.806	-0.061	-0.061	0.000	0.000	0.000	0.000
34	1	47	VAL	0	0.007	0.006	39.730	0.000	0.000	0.000	0.000	0.000	0.000
35	1	48	GLU	-1	-0.827	-0.881	38.140	-0.051	-0.051	0.000	0.000	0.000	0.000
36	1	49	CYS	0	-0.057	-0.020	42.935	0.001	0.001	0.000	0.000	0.000	0.000
37	1	50	PHE	0	-0.019	-0.020	46.324	0.000	0.000	0.000	0.000	0.000	0.000
38	1	51	LEU	0	-0.002	0.029	48.999	0.000	0.000	0.000	0.000	0.000	0.000
39	1	52	ASN	0	0.012	-0.013	52.490	0.000	0.000	0.000	0.000	0.000	0.000
40	1	53	PRO	0	0.011	0.022	54.887	0.000	0.000	0.000	0.000	0.000	0.000
41	1	54	GLN	0	0.005	-0.008	57.449	0.001	0.001	0.000	0.000	0.000	0.000
42	1	55	MET	0	-0.065	-0.021	59.982	0.000	0.000	0.000	0.000	0.000	0.000
43	1	56	GLY	0	0.041	0.030	62.626	0.001	0.001	0.000	0.000	0.000	0.000
44	1	57	ASN	0	-0.083	-0.046	62.053	0.000	0.000	0.000	0.000	0.000	0.000
45	1	58	PRO	0	-0.002	0.004	65.177	0.000	0.000	0.000	0.000	0.000	0.000
46	1	59	ASP	-1	-0.788	-0.878	66.848	-0.013	-0.013	0.000	0.000	0.000	0.000
47	1	60	GLU	-1	-0.947	-0.988	64.244	-0.015	-0.015	0.000	0.000	0.000	0.000
48	1	61	HIS	0	-0.052	-0.021	62.951	-0.001	-0.001	0.000	0.000	0.000	0.000
49	1	62	GLN	0	-0.068	-0.037	62.873	0.000	0.000	0.000	0.000	0.000	0.000
50	1	63	LYS	1	0.976	0.978	59.767	0.019	0.019	0.000	0.000	0.000	0.000
51	1	64	GLY	0	-0.020	-0.006	58.656	0.000	0.000	0.000	0.000	0.000	0.000
52	1	65	LEU	0	-0.012	-0.013	59.612	0.000	0.000	0.000	0.000	0.000	0.000
53	1	66	SER	0	0.036	0.024	62.697	0.000	0.000	0.000	0.000	0.000	0.000
54	1	67	LYS	1	0.798	0.873	65.981	0.012	0.012	0.000	0.000	0.000	0.000
55	1	68	SER	0	-0.012	-0.003	69.150	0.000	0.000	0.000	0.000	0.000	0.000
56	1	69	LEU	0	-0.021	-0.003	67.185	0.000	0.000	0.000	0.000	0.000	0.000
57	1	70	ALA	0	-0.026	-0.007	71.555	0.000	0.000	0.000	0.000	0.000	0.000
58	1	71	ALA	0	0.042	0.018	73.960	0.000	0.000	0.000	0.000	0.000	0.000
59	1	72	GLU	-1	-0.921	-0.952	76.220	-0.009	-0.009	0.000	0.000	0.000	0.000
60	1	73	LYS	1	0.800	0.892	76.474	0.011	0.011	0.000	0.000	0.000	0.000
61	1	74	GLN	0	-0.001	0.005	80.648	0.000	0.000	0.000	0.000	0.000	0.000
62	1	75	PHE	0	0.063	0.022	79.072	0.000	0.000	0.000	0.000	0.000	0.000
63	1	76	THR	0	-0.037	-0.022	82.065	0.000	0.000	0.000	0.000	0.000	0.000
64	1	77	ASP	-1	-0.924	-0.964	83.532	-0.009	-0.009	0.000	0.000	0.000	0.000
65	1	78	ASP	-1	-0.796	-0.874	76.986	-0.011	-0.011	0.000	0.000	0.000	0.000
66	1	79	SER	0	-0.006	-0.013	78.495	0.000	0.000	0.000	0.000	0.000	0.000
67	1	80	PRO	0	-0.022	0.006	73.456	0.000	0.000	0.000	0.000	0.000	0.000
68	1	81	ASP	-1	-0.781	-0.885	73.188	-0.012	-0.012	0.000	0.000	0.000	0.000
69	1	82	LYS	1	0.833	0.905	67.598	0.017	0.017	0.000	0.000	0.000	0.000
70	1	83	GLU	-1	-0.809	-0.903	68.778	-0.014	-0.014	0.000	0.000	0.000	0.000
71	1	84	GLN	0	-0.050	-0.035	68.388	0.000	0.000	0.000	0.000	0.000	0.000
72	1	85	LEU	0	-0.024	0.006	68.224	0.000	0.000	0.000	0.000	0.000	0.000
73	1	86	PRO	0	0.035	0.023	62.578	-0.001	-0.001	0.000	0.000	0.000	0.000
74	1	87	CYS	0	-0.089	-0.015	63.148	0.000	0.000	0.000	0.000	0.000	0.000
75	1	88	TYR	0	-0.033	-0.039	59.588	-0.001	-0.001	0.000	0.000	0.000	0.000
76	1	89	SER	0	-0.024	0.003	57.115	0.000	0.000	0.000	0.000	0.000	0.000
77	1	90	VAL	0	-0.037	-0.028	56.508	-0.001	-0.001	0.000	0.000	0.000	0.000
78	1	91	ALA	0	-0.006	0.001	53.646	0.000	0.000	0.000	0.000	0.000	0.000
79	1	92	ARG	1	0.918	0.953	54.683	0.029	0.029	0.000	0.000	0.000	0.000
80	1	93	ILE	0	0.001	0.012	48.277	0.000	0.000	0.000	0.000	0.000	0.000
81	1	94	PRO	0	-0.006	-0.006	51.909	0.000	0.000	0.000	0.000	0.000	0.000
82	1	95	LEU	0	-0.007	-0.003	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
83	1	96	PRO	0	0.004	0.008	47.089	0.002	0.002	0.000	0.000	0.000	0.000
84	1	97	ASN	0	0.046	0.028	49.881	-0.002	-0.002	0.000	0.000	0.000	0.000
85	1	98	ILE	0	-0.034	-0.005	46.096	-0.001	-0.001	0.000	0.000	0.000	0.000
86	1	99	ASN	0	-0.008	-0.012	49.816	0.000	0.000	0.000	0.000	0.000	0.000
87	1	100	GLU	-1	-0.759	-0.863	51.633	-0.040	-0.040	0.000	0.000	0.000	0.000
88	1	101	ASP	-1	-0.781	-0.850	52.463	-0.038	-0.038	0.000	0.000	0.000	0.000
89	1	102	LEU	0	-0.013	-0.020	54.071	0.000	0.000	0.000	0.000	0.000	0.000
90	1	103	THR	0	-0.051	-0.043	54.731	0.001	0.001	0.000	0.000	0.000	0.000
91	1	104	CYS	0	-0.072	-0.038	50.615	-0.001	-0.001	0.000	0.000	0.000	0.000
92	1	105	GLY	0	0.012	0.020	52.202	-0.001	-0.001	0.000	0.000	0.000	0.000
93	1	106	ASN	0	-0.152	-0.089	49.212	0.001	0.001	0.000	0.000	0.000	0.000
94	1	107	ILE	0	0.051	0.045	52.172	-0.001	-0.001	0.000	0.000	0.000	0.000
95	1	108	LEU	0	-0.033	-0.023	46.474	-0.001	-0.001	0.000	0.000	0.000	0.000
96	1	109	MET	0	0.007	0.021	49.496	0.002	0.002	0.000	0.000	0.000	0.000
97	1	110	TRP	0	-0.013	-0.017	43.220	-0.003	-0.003	0.000	0.000	0.000	0.000
98	1	111	GLU	-1	-0.684	-0.800	45.756	-0.043	-0.043	0.000	0.000	0.000	0.000
99	1	112	ALA	0	0.015	0.004	45.166	-0.003	-0.003	0.000	0.000	0.000	0.000
100	1	113	VAL	0	0.028	0.015	40.757	0.001	0.001	0.000	0.000	0.000	0.000
101	1	114	THR	0	-0.029	-0.033	39.298	0.000	0.000	0.000	0.000	0.000	0.000
102	1	115	VAL	0	0.004	0.011	42.596	0.000	0.000	0.000	0.000	0.000	0.000
103	1	116	LYS	1	0.852	0.921	36.261	0.050	0.050	0.000	0.000	0.000	0.000
104	1	117	THR	0	-0.025	-0.005	42.297	0.001	0.001	0.000	0.000	0.000	0.000
105	1	118	GLU	-1	-0.839	-0.920	41.685	-0.033	-0.033	0.000	0.000	0.000	0.000
106	1	119	VAL	0	0.032	0.025	45.518	0.000	0.000	0.000	0.000	0.000	0.000
107	1	120	ILE	0	0.000	-0.003	45.447	0.000	0.000	0.000	0.000	0.000	0.000
108	1	121	GLY	0	0.038	0.008	46.791	0.001	0.001	0.000	0.000	0.000	0.000
109	1	122	VAL	0	0.035	0.010	46.724	0.001	0.001	0.000	0.000	0.000	0.000
110	1	123	THR	0	0.013	0.001	45.493	0.001	0.001	0.000	0.000	0.000	0.000
111	1	124	ALA	0	-0.002	0.000	48.786	0.001	0.001	0.000	0.000	0.000	0.000
112	1	125	MET	0	-0.034	-0.018	51.896	0.001	0.001	0.000	0.000	0.000	0.000
113	1	126	LEU	0	0.008	0.010	48.641	0.001	0.001	0.000	0.000	0.000	0.000
114	1	127	ASN	0	-0.021	0.006	53.144	0.001	0.001	0.000	0.000	0.000	0.000
115	1	128	LEU	0	-0.001	0.008	55.687	0.000	0.000	0.000	0.000	0.000	0.000
116	1	129	HIS	0	0.011	-0.014	55.050	0.001	0.001	0.000	0.000	0.000	0.000
117	1	130	SER	0	0.013	0.018	59.436	0.000	0.000	0.000	0.000	0.000	0.000
118	1	131	GLY	0	0.020	0.019	61.503	0.001	0.001	0.000	0.000	0.000	0.000
119	1	132	THR	0	-0.006	-0.001	62.090	0.000	0.000	0.000	0.000	0.000	0.000
120	1	133	GLN	0	0.016	0.018	64.201	0.000	0.000	0.000	0.000	0.000	0.000
121	1	134	LYS	1	0.881	0.940	64.936	0.006	0.006	0.000	0.000	0.000	0.000
122	1	135	THR	0	-0.044	-0.021	62.282	0.000	0.000	0.000	0.000	0.000	0.000
123	1	136	HIS	0	0.044	0.013	62.716	0.000	0.000	0.000	0.000	0.000	0.000
124	1	137	GLU	-1	-0.867	-0.934	66.777	-0.005	-0.005	0.000	0.000	0.000	0.000
125	1	138	ASN	0	-0.049	-0.024	65.434	0.000	0.000	0.000	0.000	0.000	0.000
126	1	139	GLY	0	-0.012	0.008	62.461	0.000	0.000	0.000	0.000	0.000	0.000
127	1	140	ALA	0	-0.006	-0.003	59.243	0.000	0.000	0.000	0.000	0.000	0.000
128	1	141	GLY	0	0.058	0.017	60.583	0.000	0.000	0.000	0.000	0.000	0.000
129	1	142	LYS	1	0.854	0.932	60.732	0.010	0.010	0.000	0.000	0.000	0.000
130	1	143	PRO	0	-0.005	-0.002	57.220	0.000	0.000	0.000	0.000	0.000	0.000
131	1	144	ILE	0	-0.005	-0.007	56.866	0.000	0.000	0.000	0.000	0.000	0.000
132	1	145	GLN	0	-0.043	-0.027	57.949	0.000	0.000	0.000	0.000	0.000	0.000
133	1	146	GLY	0	0.047	0.029	60.197	0.000	0.000	0.000	0.000	0.000	0.000
134	1	147	SER	0	-0.057	-0.041	60.734	-0.001	-0.001	0.000	0.000	0.000	0.000
135	1	148	ASN	0	-0.009	0.010	57.069	-0.001	-0.001	0.000	0.000	0.000	0.000
136	1	149	PHE	0	-0.012	-0.019	58.278	0.000	0.000	0.000	0.000	0.000	0.000
137	1	150	HIS	0	-0.023	-0.018	52.932	0.000	0.000	0.000	0.000	0.000	0.000
138	1	151	PHE	0	0.032	-0.006	54.238	0.000	0.000	0.000	0.000	0.000	0.000
139	1	152	PHE	0	-0.016	-0.015	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
140	1	153	ALA	0	0.025	0.017	52.714	0.000	0.000	0.000	0.000	0.000	0.000
141	1	154	VAL	0	-0.022	-0.012	48.332	-0.001	-0.001	0.000	0.000	0.000	0.000
142	1	155	GLY	0	0.050	0.014	51.569	0.000	0.000	0.000	0.000	0.000	0.000
143	1	156	GLY	0	0.001	0.011	52.819	-0.001	-0.001	0.000	0.000	0.000	0.000
144	1	157	GLU	-1	-0.774	-0.887	53.817	-0.027	-0.027	0.000	0.000	0.000	0.000
145	1	158	PRO	0	-0.006	-0.008	56.991	0.000	0.000	0.000	0.000	0.000	0.000
146	1	159	LEU	0	0.012	0.012	57.131	0.000	0.000	0.000	0.000	0.000	0.000
147	1	160	GLU	-1	-0.753	-0.854	59.508	-0.021	-0.021	0.000	0.000	0.000	0.000
148	1	161	LEU	0	-0.043	-0.010	62.374	0.000	0.000	0.000	0.000	0.000	0.000
149	1	162	GLN	0	0.004	-0.006	64.952	0.000	0.000	0.000	0.000	0.000	0.000
150	1	163	GLY	0	0.001	-0.009	67.380	0.000	0.000	0.000	0.000	0.000	0.000
151	1	164	VAL	0	-0.059	-0.041	69.393	0.000	0.000	0.000	0.000	0.000	0.000
152	1	165	LEU	0	0.016	0.013	70.282	0.000	0.000	0.000	0.000	0.000	0.000
153	1	166	ALA	0	0.022	0.011	72.401	0.000	0.000	0.000	0.000	0.000	0.000
154	1	167	ASN	0	0.038	-0.002	74.245	0.000	0.000	0.000	0.000	0.000	0.000
155	1	168	TYR	0	0.024	0.016	77.702	0.000	0.000	0.000	0.000	0.000	0.000
156	1	169	ARG	1	0.855	0.925	78.639	0.009	0.009	0.000	0.000	0.000	0.000
157	1	170	THR	0	-0.014	0.000	75.615	0.000	0.000	0.000	0.000	0.000	0.000
158	1	171	LYS	1	0.849	0.926	78.443	0.010	0.010	0.000	0.000	0.000	0.000
159	1	172	TYR	0	-0.015	-0.048	72.028	0.000	0.000	0.000	0.000	0.000	0.000
160	1	173	PRO	0	-0.004	0.024	73.484	0.000	0.000	0.000	0.000	0.000	0.000
161	1	174	ALA	0	0.021	0.003	74.740	0.000	0.000	0.000	0.000	0.000	0.000
162	1	175	GLN	0	-0.011	0.005	71.552	0.000	0.000	0.000	0.000	0.000	0.000
163	1	176	THR	0	-0.024	-0.021	70.079	-0.001	-0.001	0.000	0.000	0.000	0.000
164	1	177	VAL	0	-0.007	0.009	68.986	0.000	0.000	0.000	0.000	0.000	0.000
165	1	178	THR	0	0.050	0.013	70.036	0.000	0.000	0.000	0.000	0.000	0.000
166	1	179	PRO	0	-0.003	0.001	71.541	0.000	0.000	0.000	0.000	0.000	0.000
167	1	180	LYS	1	0.914	0.962	73.998	0.015	0.015	0.000	0.000	0.000	0.000
168	1	181	ASN	0	-0.036	-0.031	77.588	0.000	0.000	0.000	0.000	0.000	0.000
169	1	182	ALA	0	0.032	0.022	78.943	0.000	0.000	0.000	0.000	0.000	0.000
170	1	183	THR	0	-0.028	-0.038	79.904	0.000	0.000	0.000	0.000	0.000	0.000
171	1	184	VAL	0	0.037	0.009	79.794	0.000	0.000	0.000	0.000	0.000	0.000
172	1	185	ASP	-1	-0.812	-0.884	78.443	-0.011	-0.011	0.000	0.000	0.000	0.000
173	1	186	SER	0	-0.045	-0.032	75.619	-0.001	-0.001	0.000	0.000	0.000	0.000
174	1	187	GLN	0	-0.021	0.000	74.395	0.000	0.000	0.000	0.000	0.000	0.000
175	1	188	GLN	0	-0.042	-0.015	73.072	0.000	0.000	0.000	0.000	0.000	0.000
176	1	189	MET	0	-0.001	0.004	70.148	0.000	0.000	0.000	0.000	0.000	0.000
177	1	190	ASN	0	0.033	0.024	72.927	0.000	0.000	0.000	0.000	0.000	0.000
178	1	191	THR	0	0.045	-0.003	72.506	0.000	0.000	0.000	0.000	0.000	0.000
179	1	192	ASP	-1	-0.865	-0.905	73.544	-0.014	-0.014	0.000	0.000	0.000	0.000
180	1	193	HIS	1	0.774	0.881	72.435	0.014	0.014	0.000	0.000	0.000	0.000
181	1	194	LYS	1	0.856	0.927	67.748	0.017	0.017	0.000	0.000	0.000	0.000
182	1	195	ALA	0	0.002	0.001	67.972	0.000	0.000	0.000	0.000	0.000	0.000
183	1	196	VAL	0	0.008	0.003	62.813	-0.001	-0.001	0.000	0.000	0.000	0.000
184	1	197	LEU	0	0.005	0.019	59.214	0.000	0.000	0.000	0.000	0.000	0.000
185	1	198	ASP	-1	-0.800	-0.871	61.446	-0.021	-0.021	0.000	0.000	0.000	0.000
186	1	199	LYS	1	0.787	0.860	63.285	0.020	0.020	0.000	0.000	0.000	0.000
187	1	200	ASP	-1	-0.730	-0.856	59.615	-0.022	-0.022	0.000	0.000	0.000	0.000
188	1	201	ASN	0	-0.070	-0.053	61.854	0.001	0.001	0.000	0.000	0.000	0.000
189	1	202	ALA	0	0.028	0.026	63.911	0.001	0.001	0.000	0.000	0.000	0.000
190	1	203	TYR	0	0.026	-0.008	64.623	0.001	0.001	0.000	0.000	0.000	0.000
191	1	204	PRO	0	0.043	0.011	65.042	-0.001	-0.001	0.000	0.000	0.000	0.000
192	1	205	VAL	0	-0.007	-0.037	61.923	0.000	0.000	0.000	0.000	0.000	0.000
193	1	206	GLU	-1	-0.861	-0.905	64.909	-0.014	-0.014	0.000	0.000	0.000	0.000
194	1	207	CYS	0	-0.064	-0.014	67.967	0.001	0.001	0.000	0.000	0.000	0.000
195	1	208	TRP	0	-0.045	-0.029	65.597	0.000	0.000	0.000	0.000	0.000	0.000
196	1	209	VAL	0	0.034	0.044	63.149	0.000	0.000	0.000	0.000	0.000	0.000
197	1	210	PRO	0	0.024	0.014	58.927	0.000	0.000	0.000	0.000	0.000	0.000
198	1	211	ASP	-1	-0.750	-0.840	61.697	-0.018	-0.018	0.000	0.000	0.000	0.000
199	1	212	PRO	0	-0.030	-0.016	61.158	-0.001	-0.001	0.000	0.000	0.000	0.000
200	1	213	SER	0	-0.109	-0.091	62.067	0.000	0.000	0.000	0.000	0.000	0.000
201	1	214	LYS	1	0.821	0.896	63.015	0.021	0.021	0.000	0.000	0.000	0.000
202	1	215	ASN	0	-0.012	-0.009	58.252	-0.001	-0.001	0.000	0.000	0.000	0.000
203	1	216	GLU	-1	-0.822	-0.909	57.399	-0.024	-0.024	0.000	0.000	0.000	0.000
204	1	217	ASN	0	-0.066	-0.021	54.349	-0.002	-0.002	0.000	0.000	0.000	0.000
205	1	218	THR	0	-0.055	-0.048	53.862	-0.001	-0.001	0.000	0.000	0.000	0.000
206	1	219	ARG	1	0.848	0.913	49.776	0.032	0.032	0.000	0.000	0.000	0.000
207	1	220	TYR	0	0.017	-0.004	52.624	0.000	0.000	0.000	0.000	0.000	0.000
208	1	221	PHE	0	0.012	0.005	48.863	0.000	0.000	0.000	0.000	0.000	0.000
209	1	222	GLY	0	0.006	-0.008	52.914	0.000	0.000	0.000	0.000	0.000	0.000
210	1	223	THR	0	-0.019	0.002	53.951	0.000	0.000	0.000	0.000	0.000	0.000
211	1	224	TYR	0	-0.010	0.005	56.370	0.000	0.000	0.000	0.000	0.000	0.000
212	1	225	THR	0	-0.015	-0.015	56.970	0.000	0.000	0.000	0.000	0.000	0.000
213	1	226	GLY	0	0.028	0.009	59.662	0.000	0.000	0.000	0.000	0.000	0.000
214	1	227	GLY	0	0.013	-0.009	63.151	0.000	0.000	0.000	0.000	0.000	0.000
215	1	228	GLU	-1	-0.896	-0.929	64.796	-0.009	-0.009	0.000	0.000	0.000	0.000
216	1	229	ASN	0	-0.043	-0.043	63.425	0.000	0.000	0.000	0.000	0.000	0.000
217	1	230	VAL	0	0.002	0.017	59.356	0.000	0.000	0.000	0.000	0.000	0.000
218	1	231	PRO	0	0.017	0.015	55.388	0.000	0.000	0.000	0.000	0.000	0.000
219	1	232	PRO	0	0.025	0.021	54.188	0.000	0.000	0.000	0.000	0.000	0.000
220	1	233	VAL	0	-0.037	-0.025	49.304	0.000	0.000	0.000	0.000	0.000	0.000
221	1	234	LEU	0	-0.036	-0.017	48.790	-0.001	-0.001	0.000	0.000	0.000	0.000
222	1	235	HIS	0	0.002	-0.003	43.415	0.000	0.000	0.000	0.000	0.000	0.000
223	1	236	ILE	0	-0.001	0.008	41.181	0.000	0.000	0.000	0.000	0.000	0.000
224	1	237	THR	0	-0.071	-0.048	37.345	0.001	0.001	0.000	0.000	0.000	0.000
225	1	238	ASN	0	0.076	0.043	33.865	0.000	0.000	0.000	0.000	0.000	0.000
226	1	239	THR	0	0.017	0.010	32.934	-0.002	-0.002	0.000	0.000	0.000	0.000
227	1	240	ALA	0	0.024	0.023	35.589	-0.002	-0.002	0.000	0.000	0.000	0.000
228	1	241	THR	0	-0.028	-0.017	37.214	-0.003	-0.003	0.000	0.000	0.000	0.000
229	1	242	THR	0	-0.019	0.002	39.906	0.002	0.002	0.000	0.000	0.000	0.000
230	1	243	VAL	0	0.017	0.010	41.079	-0.001	-0.001	0.000	0.000	0.000	0.000
231	1	244	LEU	0	-0.008	-0.012	43.492	0.002	0.002	0.000	0.000	0.000	0.000
232	1	245	LEU	0	-0.062	-0.029	42.605	0.001	0.001	0.000	0.000	0.000	0.000
233	1	246	ASP	-1	-0.747	-0.856	46.859	-0.033	-0.033	0.000	0.000	0.000	0.000
234	1	247	GLU	-1	-0.896	-0.956	48.470	-0.030	-0.030	0.000	0.000	0.000	0.000
235	1	248	GLN	0	-0.094	-0.044	49.561	0.000	0.000	0.000	0.000	0.000	0.000
236	1	249	GLY	0	-0.032	-0.006	46.289	-0.002	-0.002	0.000	0.000	0.000	0.000
237	1	250	VAL	0	-0.069	-0.043	46.362	-0.003	-0.003	0.000	0.000	0.000	0.000
238	1	251	GLY	0	0.007	0.012	47.303	0.001	0.001	0.000	0.000	0.000	0.000
239	1	252	PRO	0	-0.063	-0.026	48.254	0.000	0.000	0.000	0.000	0.000	0.000
240	1	253	LEU	0	0.033	0.017	49.679	-0.002	-0.002	0.000	0.000	0.000	0.000
241	1	254	CYS	0	-0.074	-0.043	50.642	0.001	0.001	0.000	0.000	0.000	0.000
242	1	255	LYS	1	0.841	0.898	52.857	0.027	0.027	0.000	0.000	0.000	0.000
243	1	256	ALA	0	-0.012	0.000	56.341	0.001	0.001	0.000	0.000	0.000	0.000
244	1	257	ASP	-1	-0.843	-0.943	52.313	-0.036	-0.036	0.000	0.000	0.000	0.000
245	1	258	SER	0	-0.029	-0.018	52.691	0.001	0.001	0.000	0.000	0.000	0.000
246	1	259	LEU	0	0.014	0.024	47.247	0.000	0.000	0.000	0.000	0.000	0.000
247	1	260	TYR	0	-0.038	-0.009	51.422	0.001	0.001	0.000	0.000	0.000	0.000
248	1	261	VAL	0	0.015	0.006	49.854	-0.001	-0.001	0.000	0.000	0.000	0.000
249	1	262	SER	0	0.010	-0.006	52.860	0.001	0.001	0.000	0.000	0.000	0.000
250	1	263	ALA	0	0.003	-0.010	53.009	-0.001	-0.001	0.000	0.000	0.000	0.000
251	1	264	VAL	0	0.003	0.018	55.001	0.001	0.001	0.000	0.000	0.000	0.000
252	1	265	ASP	-1	-0.753	-0.857	52.945	-0.024	-0.024	0.000	0.000	0.000	0.000
253	1	266	ILE	0	0.000	0.014	55.821	0.000	0.000	0.000	0.000	0.000	0.000
254	1	267	CYS	0	-0.028	-0.021	54.889	0.000	0.000	0.000	0.000	0.000	0.000
255	1	268	GLY	0	0.034	0.027	56.761	0.000	0.000	0.000	0.000	0.000	0.000
256	1	269	LEU	0	-0.030	-0.010	60.063	0.000	0.000	0.000	0.000	0.000	0.000
257	1	270	PHE	0	0.000	-0.002	60.368	0.000	0.000	0.000	0.000	0.000	0.000
258	1	271	THR	0	-0.027	-0.012	62.836	0.000	0.000	0.000	0.000	0.000	0.000
259	1	272	ASN	0	0.036	0.027	65.402	0.000	0.000	0.000	0.000	0.000	0.000
260	1	273	THR	0	0.000	-0.023	67.187	0.000	0.000	0.000	0.000	0.000	0.000
261	1	274	SER	0	-0.025	-0.016	69.029	0.000	0.000	0.000	0.000	0.000	0.000
262	1	275	GLY	0	0.007	0.013	70.383	0.000	0.000	0.000	0.000	0.000	0.000
263	1	276	THR	0	-0.039	-0.032	70.647	0.000	0.000	0.000	0.000	0.000	0.000
264	1	277	GLN	0	0.018	-0.007	66.943	0.000	0.000	0.000	0.000	0.000	0.000
265	1	278	GLN	0	-0.017	-0.006	64.622	0.000	0.000	0.000	0.000	0.000	0.000
266	1	279	TRP	0	0.045	0.027	62.799	0.000	0.000	0.000	0.000	0.000	0.000
267	1	280	LYS	1	0.903	0.954	55.593	0.018	0.018	0.000	0.000	0.000	0.000
268	1	281	GLY	0	0.050	0.010	56.988	0.000	0.000	0.000	0.000	0.000	0.000
269	1	282	LEU	0	-0.070	-0.040	51.176	0.000	0.000	0.000	0.000	0.000	0.000
270	1	283	PRO	0	0.016	0.018	50.395	0.000	0.000	0.000	0.000	0.000	0.000
271	1	284	ARG	1	0.841	0.914	48.489	0.027	0.027	0.000	0.000	0.000	0.000
272	1	285	TYR	0	-0.034	-0.048	39.936	0.000	0.000	0.000	0.000	0.000	0.000
273	1	286	PHE	0	0.017	-0.020	45.541	0.001	0.001	0.000	0.000	0.000	0.000
274	1	287	LYS	1	0.800	0.897	36.052	0.058	0.058	0.000	0.000	0.000	0.000
275	1	288	ILE	0	-0.003	-0.002	42.242	0.000	0.000	0.000	0.000	0.000	0.000
276	1	289	THR	0	-0.013	-0.006	38.241	-0.001	-0.001	0.000	0.000	0.000	0.000
277	1	290	LEU	0	0.000	0.003	41.083	0.001	0.001	0.000	0.000	0.000	0.000
278	1	291	ARG	1	0.838	0.885	40.828	0.047	0.047	0.000	0.000	0.000	0.000
279	1	292	LYS	1	0.855	0.948	42.256	0.059	0.059	0.000	0.000	0.000	0.000
280	1	293	ARG	1	0.821	0.895	44.185	0.041	0.041	0.000	0.000	0.000	0.000
281	1	294	SER	0	0.025	0.012	46.839	0.001	0.001	0.000	0.000	0.000	0.000
282	1	295	VAL	0	0.001	-0.002	48.824	0.001	0.001	0.000	0.000	0.000	0.000
283	1	296	LYS	1	0.853	0.922	52.548	0.034	0.034	0.000	0.000	0.000	0.000
284	1	297	ASN	0	0.039	-0.005	55.583	-0.001	-0.001	0.000	0.000	0.000	0.000
285	1	298	PRO	0	0.013	0.027	57.459	0.001	0.001	0.000	0.000	0.000	0.000
286	1	299	TYR	0	0.035	0.002	59.265	0.001	0.001	0.000	0.000	0.000	0.000
287	1	300	PRO	0	-0.038	0.000	62.163	0.000	0.000	0.000	0.000	0.000	0.000
288	1	301	ILE	0	0.011	0.001	63.776	0.001	0.001	0.000	0.000	0.000	0.000
289	1	302	SER	0	0.030	0.005	67.190	0.000	0.000	0.000	0.000	0.000	0.000
290	1	303	PHE	0	-0.011	-0.002	69.822	0.000	0.000	0.000	0.000	0.000	0.000
291	1	304	LEU	0	-0.013	0.002	72.188	0.000	0.000	0.000	0.000	0.000	0.000
292	1	305	LEU	0	0.010	0.003	71.091	-0.001	-0.001	0.000	0.000	0.000	0.000
293	1	306	SER	0	0.016	-0.006	68.144	-0.001	-0.001	0.000	0.000	0.000	0.000
294	1	307	ASP	-1	-0.819	-0.904	70.340	-0.018	-0.018	0.000	0.000	0.000	0.000
295	1	308	LEU	0	-0.044	-0.020	66.105	-0.001	-0.001	0.000	0.000	0.000	0.000
296	1	309	ILE	0	-0.005	0.008	69.752	0.000	0.000	0.000	0.000	0.000	0.000
297	1	310	ASN	0	-0.001	-0.008	71.764	0.001	0.001	0.000	0.000	0.000	0.000
298	1	311	ARG	1	0.990	0.986	74.438	0.015	0.015	0.000	0.000	0.000	0.000
299	1	312	ARG	1	0.922	0.981	73.282	0.018	0.018	0.000	0.000	0.000	0.000
300	1	313	THR	0	-0.002	-0.020	76.107	0.000	0.000	0.000	0.000	0.000	0.000
301	1	314	GLN	0	-0.035	-0.012	77.205	0.000	0.000	0.000	0.000	0.000	0.000
302	1	315	ARG	1	0.805	0.874	80.292	0.013	0.013	0.000	0.000	0.000	0.000
303	1	316	VAL	0	-0.011	-0.014	83.761	0.000	0.000	0.000	0.000	0.000	0.000
304	1	317	ASP	-1	-0.822	-0.877	86.812	-0.012	-0.012	0.000	0.000	0.000	0.000
305	1	318	GLY	0	-0.027	-0.008	89.976	0.000	0.000	0.000	0.000	0.000	0.000
306	1	319	GLN	0	0.046	0.030	91.881	0.000	0.000	0.000	0.000	0.000	0.000
307	1	320	PRO	0	0.023	0.018	93.560	0.000	0.000	0.000	0.000	0.000	0.000
308	1	321	MET	0	0.050	0.039	92.084	0.000	0.000	0.000	0.000	0.000	0.000
309	1	322	ILE	0	0.002	0.013	90.643	0.000	0.000	0.000	0.000	0.000	0.000
310	1	323	GLY	0	0.025	0.009	94.324	0.000	0.000	0.000	0.000	0.000	0.000
311	1	324	MET	0	-0.005	-0.025	96.497	0.000	0.000	0.000	0.000	0.000	0.000
312	1	325	SER	0	-0.036	-0.018	98.715	0.000	0.000	0.000	0.000	0.000	0.000
313	1	326	SER	0	-0.065	-0.030	95.985	0.000	0.000	0.000	0.000	0.000	0.000
314	1	327	GLN	0	-0.003	-0.027	97.285	0.000	0.000	0.000	0.000	0.000	0.000
315	1	328	VAL	0	-0.050	-0.024	94.833	0.000	0.000	0.000	0.000	0.000	0.000
316	1	329	GLU	-1	-0.943	-0.968	97.853	-0.009	-0.009	0.000	0.000	0.000	0.000
317	1	330	GLU	-1	-0.834	-0.891	99.792	-0.009	-0.009	0.000	0.000	0.000	0.000
318	1	331	VAL	0	-0.031	-0.020	94.470	0.000	0.000	0.000	0.000	0.000	0.000
319	1	332	ARG	1	0.828	0.901	96.719	0.010	0.010	0.000	0.000	0.000	0.000
320	1	333	VAL	0	-0.020	-0.016	91.777	0.000	0.000	0.000	0.000	0.000	0.000
321	1	334	TYR	0	-0.013	-0.012	93.294	0.000	0.000	0.000	0.000	0.000	0.000
322	1	335	GLU	-1	-0.955	-0.982	88.766	-0.013	-0.013	0.000	0.000	0.000	0.000
323	1	336	ASP	-1	-0.910	-0.942	91.558	-0.011	-0.011	0.000	0.000	0.000	0.000
324	1	337	THR	0	-0.091	-0.046	93.187	0.000	0.000	0.000	0.000	0.000	0.000
325	1	338	GLU	-1	-0.801	-0.862	96.791	-0.009	-0.009	0.000	0.000	0.000	0.000
326	1	339	GLU	-1	-0.969	-0.984	100.390	-0.009	-0.009	0.000	0.000	0.000	0.000
327	1	340	LEU	0	-0.023	-0.021	103.648	0.000	0.000	0.000	0.000	0.000	0.000
328	1	341	PRO	0	0.036	0.034	104.126	0.000	0.000	0.000	0.000	0.000	0.000
329	1	342	GLY	0	-0.034	-0.027	107.104	0.000	0.000	0.000	0.000	0.000	0.000
330	1	343	ASP	-1	-0.841	-0.923	109.308	-0.008	-0.008	0.000	0.000	0.000	0.000
331	1	344	PRO	0	-0.008	-0.003	106.762	0.000	0.000	0.000	0.000	0.000	0.000
332	1	345	ASP	-1	-0.866	-0.921	106.531	-0.009	-0.009	0.000	0.000	0.000	0.000
333	1	346	MET	0	-0.080	-0.018	105.324	0.000	0.000	0.000	0.000	0.000	0.000
334	1	347	ILE	0	-0.014	-0.005	103.987	0.000	0.000	0.000	0.000	0.000	0.000
335	1	348	ARG	1	0.792	0.846	100.963	0.010	0.010	0.000	0.000	0.000	0.000
336	1	349	TYR	0	-0.022	-0.010	99.502	0.000	0.000	0.000	0.000	0.000	0.000
337	1	350	ILE	0	0.006	-0.002	95.329	0.000	0.000	0.000	0.000	0.000	0.000
338	1	351	ASP	-1	-0.786	-0.883	98.663	-0.009	-0.009	0.000	0.000	0.000	0.000
339	1	352	GLU	-1	-1.015	-1.015	98.011	-0.008	-0.008	0.000	0.000	0.000	0.000
340	1	353	PHE	0	-0.109	-0.060	95.812	0.000	0.000	0.000	0.000	0.000	0.000
341	1	354	GLY	0	-0.034	0.002	96.196	0.000	0.000	0.000	0.000	0.000	0.000
342	1	355	GLN	0	0.002	-0.002	96.723	0.000	0.000	0.000	0.000	0.000	0.000
343	1	356	THR	0	-0.016	-0.006	99.765	0.000	0.000	0.000	0.000	0.000	0.000
344	1	357	THR	0	0.028	-0.003	103.022	0.000	0.000	0.000	0.000	0.000	0.000
345	1	358	THR	0	-0.041	-0.020	105.633	0.000	0.000	0.000	0.000	0.000	0.000
346	1	359	ARG	1	0.882	0.918	108.542	0.008	0.008	0.000	0.000	0.000	0.000
347	1	360	MET	0	-0.033	0.004	111.008	0.000	0.000	0.000	0.000	0.000	0.000
348	1	361	GLN	0	-0.041	-0.024	109.274	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:14:PRO)