FMO DATABASE

FMODB ID: YVM92

Calculation Name: 1SVA-2-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SVA

Chain ID: 2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4579876.108789
FMO2-HF: Nuclear repulsion	4443463.166487
FMO2-HF: Total energy	-136412.942302
FMO2-MP2: Total energy	-136807.879242

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(2:14:PRO)

Summations of interaction energy for fragment #1(2:14: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.
-0.254	2.113	0.009	-1.029	-1.348	0.003

Interaction energy analysis for fragmet #1(2:14:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.011

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	2	16	LYS	1	0.968	0.972	3.585	-0.633	1.734	0.009	-1.029	-1.348	0.003
4	2	17	PRO	0	-0.051	-0.015	5.753	0.086	0.086	0.000	0.000	0.000	0.000
5	2	18	LYS	1	0.989	0.974	8.636	0.441	0.441	0.000	0.000	0.000	0.000
6	2	19	GLU	-1	-0.875	-0.913	11.564	-0.146	-0.146	0.000	0.000	0.000	0.000
7	2	20	PRO	0	-0.088	-0.051	14.234	0.000	0.000	0.000	0.000	0.000	0.000
8	2	21	VAL	0	0.048	0.028	17.241	0.008	0.008	0.000	0.000	0.000	0.000
9	2	22	GLN	0	0.023	0.022	20.289	-0.004	-0.004	0.000	0.000	0.000	0.000
10	2	23	VAL	0	-0.008	-0.007	23.190	0.003	0.003	0.000	0.000	0.000	0.000
11	2	24	PRO	0	-0.016	-0.008	26.131	0.002	0.002	0.000	0.000	0.000	0.000
12	2	25	LYS	1	0.992	0.989	28.876	0.056	0.056	0.000	0.000	0.000	0.000
13	2	26	LEU	0	-0.003	0.009	29.947	0.004	0.004	0.000	0.000	0.000	0.000
14	2	27	VAL	0	-0.022	-0.019	32.153	-0.001	-0.001	0.000	0.000	0.000	0.000
15	2	28	ILE	0	0.024	-0.005	34.791	0.001	0.001	0.000	0.000	0.000	0.000
16	2	29	LYS	1	0.955	1.001	33.737	0.051	0.051	0.000	0.000	0.000	0.000
17	2	30	GLY	0	-0.007	-0.027	37.833	0.001	0.001	0.000	0.000	0.000	0.000
18	2	31	GLY	0	0.035	0.037	41.154	-0.001	-0.001	0.000	0.000	0.000	0.000
19	2	32	ILE	0	0.023	0.006	44.560	0.000	0.000	0.000	0.000	0.000	0.000
20	2	33	GLU	-1	-0.799	-0.922	46.204	-0.030	-0.030	0.000	0.000	0.000	0.000
21	2	34	VAL	0	-0.017	0.007	40.718	0.000	0.000	0.000	0.000	0.000	0.000
22	2	35	LEU	0	-0.041	-0.028	43.541	0.000	0.000	0.000	0.000	0.000	0.000
23	2	36	GLY	0	-0.033	-0.016	44.808	0.000	0.000	0.000	0.000	0.000	0.000
24	2	37	VAL	0	-0.039	-0.002	40.099	0.001	0.001	0.000	0.000	0.000	0.000
25	2	38	LYS	1	0.899	0.941	43.370	0.022	0.022	0.000	0.000	0.000	0.000
26	2	39	THR	0	-0.030	-0.013	39.094	-0.001	-0.001	0.000	0.000	0.000	0.000
27	2	40	GLY	0	0.031	0.007	39.386	0.001	0.001	0.000	0.000	0.000	0.000
28	2	41	VAL	0	0.041	0.009	40.591	0.000	0.000	0.000	0.000	0.000	0.000
29	2	42	ASP	-1	-0.900	-0.935	36.758	-0.035	-0.035	0.000	0.000	0.000	0.000
30	2	43	SER	0	-0.093	-0.029	37.005	-0.003	-0.003	0.000	0.000	0.000	0.000
31	2	44	PHE	0	-0.006	-0.025	33.723	0.001	0.001	0.000	0.000	0.000	0.000
32	2	45	THR	0	-0.041	-0.006	38.180	-0.001	-0.001	0.000	0.000	0.000	0.000
33	2	46	GLU	-1	-0.938	-0.973	35.274	-0.052	-0.052	0.000	0.000	0.000	0.000
34	2	47	VAL	0	0.014	0.012	39.746	0.000	0.000	0.000	0.000	0.000	0.000
35	2	48	GLU	-1	-0.884	-0.939	38.724	-0.045	-0.045	0.000	0.000	0.000	0.000
36	2	49	CYS	0	-0.033	0.012	43.075	0.001	0.001	0.000	0.000	0.000	0.000
37	2	50	PHE	0	-0.016	-0.035	46.072	-0.001	-0.001	0.000	0.000	0.000	0.000
38	2	51	LEU	0	-0.021	0.016	48.775	0.001	0.001	0.000	0.000	0.000	0.000
39	2	52	ASN	0	-0.019	-0.016	52.368	-0.001	-0.001	0.000	0.000	0.000	0.000
40	2	53	PRO	0	0.016	0.023	54.456	0.000	0.000	0.000	0.000	0.000	0.000
41	2	54	GLN	0	-0.052	-0.035	57.065	0.001	0.001	0.000	0.000	0.000	0.000
42	2	55	MET	0	-0.041	0.008	59.275	0.000	0.000	0.000	0.000	0.000	0.000
43	2	56	GLY	0	0.076	0.034	62.666	0.001	0.001	0.000	0.000	0.000	0.000
44	2	57	ASN	0	-0.110	-0.043	60.932	0.000	0.000	0.000	0.000	0.000	0.000
45	2	58	PRO	0	0.019	0.019	64.717	0.000	0.000	0.000	0.000	0.000	0.000
46	2	59	ASP	-1	-0.648	-0.823	66.369	-0.016	-0.016	0.000	0.000	0.000	0.000
47	2	60	GLU	-1	-0.957	-0.982	64.909	-0.016	-0.016	0.000	0.000	0.000	0.000
48	2	61	HIS	1	0.766	0.869	62.994	0.016	0.016	0.000	0.000	0.000	0.000
49	2	62	GLN	0	-0.072	-0.025	62.423	0.000	0.000	0.000	0.000	0.000	0.000
50	2	63	LYS	1	1.004	0.989	59.170	0.020	0.020	0.000	0.000	0.000	0.000
51	2	64	GLY	0	-0.047	-0.015	58.503	-0.001	-0.001	0.000	0.000	0.000	0.000
52	2	65	LEU	0	-0.032	-0.023	59.331	0.000	0.000	0.000	0.000	0.000	0.000
53	2	66	SER	0	0.054	0.049	62.623	0.000	0.000	0.000	0.000	0.000	0.000
54	2	67	LYS	1	0.920	0.929	65.665	0.013	0.013	0.000	0.000	0.000	0.000
55	2	68	SER	0	-0.049	-0.039	69.033	0.000	0.000	0.000	0.000	0.000	0.000
56	2	69	LEU	0	-0.005	-0.020	66.949	0.000	0.000	0.000	0.000	0.000	0.000
57	2	70	ALA	0	-0.044	-0.011	71.118	0.000	0.000	0.000	0.000	0.000	0.000
58	2	71	ALA	0	0.018	0.005	73.938	0.000	0.000	0.000	0.000	0.000	0.000
59	2	72	GLU	-1	-0.959	-0.969	75.687	-0.011	-0.011	0.000	0.000	0.000	0.000
60	2	73	LYS	1	0.944	0.970	77.420	0.012	0.012	0.000	0.000	0.000	0.000
61	2	74	GLN	0	-0.007	0.009	80.619	0.000	0.000	0.000	0.000	0.000	0.000
62	2	75	PHE	0	0.024	-0.006	79.371	0.000	0.000	0.000	0.000	0.000	0.000
63	2	76	THR	0	-0.010	-0.018	81.626	0.000	0.000	0.000	0.000	0.000	0.000
64	2	77	ASP	-1	-0.969	-0.987	83.641	-0.010	-0.010	0.000	0.000	0.000	0.000
65	2	78	ASP	-1	-0.835	-0.902	76.994	-0.012	-0.012	0.000	0.000	0.000	0.000
66	2	79	SER	0	-0.033	-0.012	78.670	0.000	0.000	0.000	0.000	0.000	0.000
67	2	80	PRO	0	-0.023	0.006	73.539	0.000	0.000	0.000	0.000	0.000	0.000
68	2	81	ASP	-1	-0.775	-0.906	73.355	-0.013	-0.013	0.000	0.000	0.000	0.000
69	2	82	LYS	1	0.886	0.951	67.346	0.015	0.015	0.000	0.000	0.000	0.000
70	2	83	GLU	-1	-0.925	-0.959	68.769	-0.015	-0.015	0.000	0.000	0.000	0.000
71	2	84	GLN	0	-0.039	-0.031	68.385	0.000	0.000	0.000	0.000	0.000	0.000
72	2	85	LEU	0	-0.036	-0.012	68.236	0.000	0.000	0.000	0.000	0.000	0.000
73	2	86	PRO	0	0.016	0.027	62.876	0.000	0.000	0.000	0.000	0.000	0.000
74	2	87	CYS	0	-0.038	0.051	63.323	0.000	0.000	0.000	0.000	0.000	0.000
75	2	88	TYR	0	-0.073	-0.057	59.205	-0.001	-0.001	0.000	0.000	0.000	0.000
76	2	89	SER	0	-0.048	-0.022	56.417	0.000	0.000	0.000	0.000	0.000	0.000
77	2	90	VAL	0	-0.017	-0.024	56.559	-0.001	-0.001	0.000	0.000	0.000	0.000
78	2	91	ALA	0	0.002	-0.004	53.935	0.000	0.000	0.000	0.000	0.000	0.000
79	2	92	ARG	1	0.925	0.966	54.466	0.020	0.020	0.000	0.000	0.000	0.000
80	2	93	ILE	0	-0.018	-0.003	48.344	0.000	0.000	0.000	0.000	0.000	0.000
81	2	94	PRO	0	-0.024	-0.003	51.447	0.000	0.000	0.000	0.000	0.000	0.000
82	2	95	LEU	0	0.020	-0.008	47.688	-0.001	-0.001	0.000	0.000	0.000	0.000
83	2	96	PRO	0	-0.018	0.001	46.823	0.001	0.001	0.000	0.000	0.000	0.000
84	2	97	ASN	0	0.033	-0.004	49.509	0.000	0.000	0.000	0.000	0.000	0.000
85	2	98	ILE	0	-0.023	-0.018	46.767	0.000	0.000	0.000	0.000	0.000	0.000
86	2	99	ASN	0	0.048	-0.003	48.965	-0.001	-0.001	0.000	0.000	0.000	0.000
87	2	100	GLU	-1	-0.909	-0.912	50.298	-0.020	-0.020	0.000	0.000	0.000	0.000
88	2	101	ASP	-1	-0.905	-0.946	47.747	-0.022	-0.022	0.000	0.000	0.000	0.000
89	2	102	LEU	0	-0.107	-0.039	47.799	0.000	0.000	0.000	0.000	0.000	0.000
90	2	103	THR	0	-0.011	-0.022	48.118	0.001	0.001	0.000	0.000	0.000	0.000
91	2	104	CYS	0	-0.017	-0.001	50.956	0.001	0.001	0.000	0.000	0.000	0.000
92	2	105	GLY	0	0.055	0.029	54.058	0.000	0.000	0.000	0.000	0.000	0.000
93	2	106	ASN	0	-0.096	-0.036	49.434	0.001	0.001	0.000	0.000	0.000	0.000
94	2	107	ILE	0	0.020	0.013	51.882	0.000	0.000	0.000	0.000	0.000	0.000
95	2	108	LEU	0	-0.021	-0.014	46.011	-0.001	-0.001	0.000	0.000	0.000	0.000
96	2	109	MET	0	-0.005	-0.009	49.108	0.001	0.001	0.000	0.000	0.000	0.000
97	2	110	TRP	0	0.009	0.001	43.239	-0.002	-0.002	0.000	0.000	0.000	0.000
98	2	111	GLU	-1	-0.681	-0.781	45.297	-0.029	-0.029	0.000	0.000	0.000	0.000
99	2	112	ALA	0	-0.014	-0.028	45.087	-0.002	-0.002	0.000	0.000	0.000	0.000
100	2	113	VAL	0	0.029	0.011	40.529	0.001	0.001	0.000	0.000	0.000	0.000
101	2	114	THR	0	-0.029	-0.029	39.052	-0.001	-0.001	0.000	0.000	0.000	0.000
102	2	115	VAL	0	0.011	0.015	42.265	0.000	0.000	0.000	0.000	0.000	0.000
103	2	116	LYS	1	0.926	0.981	34.924	0.051	0.051	0.000	0.000	0.000	0.000
104	2	117	THR	0	-0.027	-0.030	42.039	0.001	0.001	0.000	0.000	0.000	0.000
105	2	118	GLU	-1	-0.827	-0.908	41.472	-0.041	-0.041	0.000	0.000	0.000	0.000
106	2	119	VAL	0	0.027	0.015	45.262	0.001	0.001	0.000	0.000	0.000	0.000
107	2	120	ILE	0	-0.023	-0.032	45.975	-0.001	-0.001	0.000	0.000	0.000	0.000
108	2	121	GLY	0	0.030	0.018	46.767	0.001	0.001	0.000	0.000	0.000	0.000
109	2	122	VAL	0	0.075	0.031	46.751	0.001	0.001	0.000	0.000	0.000	0.000
110	2	123	THR	0	-0.001	-0.005	45.592	0.001	0.001	0.000	0.000	0.000	0.000
111	2	124	ALA	0	-0.002	-0.002	48.563	0.001	0.001	0.000	0.000	0.000	0.000
112	2	125	MET	0	-0.094	-0.034	51.549	0.001	0.001	0.000	0.000	0.000	0.000
113	2	126	LEU	0	0.025	0.005	49.089	0.000	0.000	0.000	0.000	0.000	0.000
114	2	127	ASN	0	0.029	0.041	53.124	0.001	0.001	0.000	0.000	0.000	0.000
115	2	128	LEU	0	-0.021	-0.017	55.720	0.001	0.001	0.000	0.000	0.000	0.000
116	2	129	HIS	0	-0.073	-0.030	56.317	0.000	0.000	0.000	0.000	0.000	0.000
117	2	130	SER	0	-0.018	-0.020	59.830	0.000	0.000	0.000	0.000	0.000	0.000
118	2	131	GLY	0	0.105	0.061	61.850	0.000	0.000	0.000	0.000	0.000	0.000
119	2	132	THR	0	-0.037	-0.011	61.137	0.000	0.000	0.000	0.000	0.000	0.000
120	2	133	GLN	0	0.029	0.044	64.242	0.000	0.000	0.000	0.000	0.000	0.000
121	2	134	LYS	1	0.848	0.930	65.225	0.014	0.014	0.000	0.000	0.000	0.000
122	2	135	THR	0	-0.064	-0.070	62.438	0.000	0.000	0.000	0.000	0.000	0.000
123	2	136	HIS	0	0.102	0.032	63.234	0.000	0.000	0.000	0.000	0.000	0.000
124	2	137	GLU	-1	-0.872	-0.930	66.904	-0.014	-0.014	0.000	0.000	0.000	0.000
125	2	138	ASN	0	-0.042	-0.034	65.871	0.000	0.000	0.000	0.000	0.000	0.000
126	2	139	GLY	0	-0.065	-0.019	63.144	0.000	0.000	0.000	0.000	0.000	0.000
127	2	140	ALA	0	0.032	0.025	59.628	0.000	0.000	0.000	0.000	0.000	0.000
128	2	141	GLY	0	0.015	0.024	60.669	0.001	0.001	0.000	0.000	0.000	0.000
129	2	142	LYS	1	0.979	0.987	60.854	0.016	0.016	0.000	0.000	0.000	0.000
130	2	143	PRO	0	-0.004	-0.014	57.576	0.000	0.000	0.000	0.000	0.000	0.000
131	2	144	ILE	0	0.014	-0.001	57.084	0.001	0.001	0.000	0.000	0.000	0.000
132	2	145	GLN	0	-0.077	-0.037	58.136	0.000	0.000	0.000	0.000	0.000	0.000
133	2	146	GLY	0	0.031	0.020	60.146	0.000	0.000	0.000	0.000	0.000	0.000
134	2	147	SER	0	-0.052	-0.030	60.655	-0.001	-0.001	0.000	0.000	0.000	0.000
135	2	148	ASN	0	-0.011	0.014	55.902	0.000	0.000	0.000	0.000	0.000	0.000
136	2	149	PHE	0	0.021	-0.012	57.978	0.000	0.000	0.000	0.000	0.000	0.000
137	2	150	HIS	0	-0.015	-0.007	53.069	0.000	0.000	0.000	0.000	0.000	0.000
138	2	151	PHE	0	0.030	-0.003	54.175	0.000	0.000	0.000	0.000	0.000	0.000
139	2	152	PHE	0	-0.035	-0.026	47.896	0.000	0.000	0.000	0.000	0.000	0.000
140	2	153	ALA	0	0.015	0.005	52.299	0.000	0.000	0.000	0.000	0.000	0.000
141	2	154	VAL	0	-0.016	-0.003	47.772	0.000	0.000	0.000	0.000	0.000	0.000
142	2	155	GLY	0	0.019	-0.003	51.073	0.000	0.000	0.000	0.000	0.000	0.000
143	2	156	GLY	0	-0.015	-0.007	52.874	0.000	0.000	0.000	0.000	0.000	0.000
144	2	157	GLU	-1	-0.902	-0.974	53.749	-0.018	-0.018	0.000	0.000	0.000	0.000
145	2	158	PRO	0	-0.057	-0.022	56.837	-0.001	-0.001	0.000	0.000	0.000	0.000
146	2	159	LEU	0	0.015	0.017	57.557	0.000	0.000	0.000	0.000	0.000	0.000
147	2	160	GLU	-1	-0.838	-0.934	59.430	-0.016	-0.016	0.000	0.000	0.000	0.000
148	2	161	LEU	0	-0.040	-0.016	62.058	0.000	0.000	0.000	0.000	0.000	0.000
149	2	162	GLN	0	0.058	0.004	64.621	0.001	0.001	0.000	0.000	0.000	0.000
150	2	163	GLY	0	-0.044	-0.024	66.908	0.000	0.000	0.000	0.000	0.000	0.000
151	2	164	VAL	0	-0.062	-0.039	69.030	0.000	0.000	0.000	0.000	0.000	0.000
152	2	165	LEU	0	-0.011	0.006	70.082	0.000	0.000	0.000	0.000	0.000	0.000
153	2	166	ALA	0	0.036	0.045	72.421	0.000	0.000	0.000	0.000	0.000	0.000
154	2	167	ASN	0	0.006	-0.014	74.542	0.000	0.000	0.000	0.000	0.000	0.000
155	2	168	TYR	0	0.045	0.026	77.452	0.000	0.000	0.000	0.000	0.000	0.000
156	2	169	ARG	1	0.809	0.928	78.423	0.010	0.010	0.000	0.000	0.000	0.000
157	2	170	THR	0	0.035	0.012	75.698	0.000	0.000	0.000	0.000	0.000	0.000
158	2	171	LYS	1	0.815	0.915	78.559	0.010	0.010	0.000	0.000	0.000	0.000
159	2	172	TYR	0	0.045	-0.004	72.444	0.000	0.000	0.000	0.000	0.000	0.000
160	2	173	PRO	0	-0.028	0.002	73.211	0.000	0.000	0.000	0.000	0.000	0.000
161	2	174	ALA	0	0.029	0.008	74.983	0.000	0.000	0.000	0.000	0.000	0.000
162	2	175	GLN	0	-0.023	-0.002	71.071	0.000	0.000	0.000	0.000	0.000	0.000
163	2	176	THR	0	-0.016	-0.014	70.107	-0.001	-0.001	0.000	0.000	0.000	0.000
164	2	177	VAL	0	0.003	0.020	68.893	0.000	0.000	0.000	0.000	0.000	0.000
165	2	178	THR	0	0.012	-0.006	70.081	0.000	0.000	0.000	0.000	0.000	0.000
166	2	179	PRO	0	0.022	0.007	71.609	0.000	0.000	0.000	0.000	0.000	0.000
167	2	180	LYS	1	0.965	0.974	73.605	0.012	0.012	0.000	0.000	0.000	0.000
168	2	181	ASN	0	-0.031	-0.008	76.556	0.000	0.000	0.000	0.000	0.000	0.000
169	2	182	ALA	0	0.015	0.010	77.980	0.000	0.000	0.000	0.000	0.000	0.000
170	2	183	THR	0	0.039	0.022	79.042	0.000	0.000	0.000	0.000	0.000	0.000
171	2	184	VAL	0	0.056	-0.005	79.622	0.000	0.000	0.000	0.000	0.000	0.000
172	2	185	ASP	-1	-0.865	-0.933	77.949	-0.011	-0.011	0.000	0.000	0.000	0.000
173	2	186	SER	0	0.007	-0.029	75.352	0.000	0.000	0.000	0.000	0.000	0.000
174	2	187	GLN	0	-0.077	-0.047	74.201	0.000	0.000	0.000	0.000	0.000	0.000
175	2	188	GLN	0	-0.038	-0.013	73.464	0.000	0.000	0.000	0.000	0.000	0.000
176	2	189	MET	0	-0.038	-0.014	68.861	0.000	0.000	0.000	0.000	0.000	0.000
177	2	190	ASN	0	0.027	0.025	73.171	0.000	0.000	0.000	0.000	0.000	0.000
178	2	191	THR	0	0.033	0.004	72.561	0.000	0.000	0.000	0.000	0.000	0.000
179	2	192	ASP	-1	-0.900	-0.925	73.360	-0.011	-0.011	0.000	0.000	0.000	0.000
180	2	193	HIS	0	-0.069	-0.019	71.800	0.000	0.000	0.000	0.000	0.000	0.000
181	2	194	LYS	1	0.885	0.955	67.429	0.014	0.014	0.000	0.000	0.000	0.000
182	2	195	ALA	0	-0.003	-0.010	67.603	0.000	0.000	0.000	0.000	0.000	0.000
183	2	196	VAL	0	-0.004	-0.010	62.832	0.000	0.000	0.000	0.000	0.000	0.000
184	2	197	LEU	0	-0.018	0.031	59.377	0.000	0.000	0.000	0.000	0.000	0.000
185	2	198	ASP	-1	-0.859	-0.935	61.456	-0.017	-0.017	0.000	0.000	0.000	0.000
186	2	199	LYS	1	0.894	0.950	63.341	0.016	0.016	0.000	0.000	0.000	0.000
187	2	200	ASP	-1	-0.787	-0.904	59.188	-0.020	-0.020	0.000	0.000	0.000	0.000
188	2	201	ASN	0	-0.009	-0.017	61.884	0.001	0.001	0.000	0.000	0.000	0.000
189	2	202	ALA	0	-0.005	-0.008	63.675	0.001	0.001	0.000	0.000	0.000	0.000
190	2	203	TYR	0	0.035	0.004	64.518	0.000	0.000	0.000	0.000	0.000	0.000
191	2	204	PRO	0	0.025	-0.019	64.682	-0.001	-0.001	0.000	0.000	0.000	0.000
192	2	205	VAL	0	0.023	-0.060	61.451	0.000	0.000	0.000	0.000	0.000	0.000
193	2	206	GLU	-1	-0.936	-0.962	64.467	-0.015	-0.015	0.000	0.000	0.000	0.000
194	2	207	CYS	0	-0.038	0.006	67.355	0.000	0.000	0.000	0.000	0.000	0.000
195	2	208	TRP	0	-0.018	-0.004	65.048	0.000	0.000	0.000	0.000	0.000	0.000
196	2	209	VAL	0	0.014	0.051	62.733	0.000	0.000	0.000	0.000	0.000	0.000
197	2	210	PRO	0	-0.010	-0.001	58.845	0.000	0.000	0.000	0.000	0.000	0.000
198	2	211	ASP	-1	-0.714	-0.849	61.440	-0.015	-0.015	0.000	0.000	0.000	0.000
199	2	212	PRO	0	-0.016	-0.008	60.972	0.000	0.000	0.000	0.000	0.000	0.000
200	2	213	SER	0	-0.105	-0.081	61.658	0.000	0.000	0.000	0.000	0.000	0.000
201	2	214	LYS	1	0.940	0.970	62.866	0.015	0.015	0.000	0.000	0.000	0.000
202	2	215	ASN	0	0.027	0.051	57.911	-0.001	-0.001	0.000	0.000	0.000	0.000
203	2	216	GLH	0	-0.002	-0.025	57.682	-0.001	-0.001	0.000	0.000	0.000	0.000
204	2	217	ASN	0	-0.055	-0.025	53.712	-0.001	-0.001	0.000	0.000	0.000	0.000
205	2	218	THR	0	0.024	0.000	53.275	-0.001	-0.001	0.000	0.000	0.000	0.000
206	2	219	ARG	1	0.907	0.962	49.604	0.025	0.025	0.000	0.000	0.000	0.000
207	2	220	TYR	0	0.028	-0.004	52.605	0.000	0.000	0.000	0.000	0.000	0.000
208	2	221	PHE	0	0.009	-0.003	48.935	0.000	0.000	0.000	0.000	0.000	0.000
209	2	222	GLY	0	0.019	0.005	53.322	0.000	0.000	0.000	0.000	0.000	0.000
210	2	223	THR	0	-0.077	-0.021	53.413	0.000	0.000	0.000	0.000	0.000	0.000
211	2	224	TYR	0	0.009	0.027	56.474	0.000	0.000	0.000	0.000	0.000	0.000
212	2	225	THR	0	0.043	0.014	57.069	0.000	0.000	0.000	0.000	0.000	0.000
213	2	226	GLY	0	0.008	-0.004	59.651	0.000	0.000	0.000	0.000	0.000	0.000
214	2	227	GLY	0	0.033	-0.028	63.197	0.000	0.000	0.000	0.000	0.000	0.000
215	2	228	GLU	-1	-0.913	-0.951	64.285	-0.015	-0.015	0.000	0.000	0.000	0.000
216	2	229	ASN	0	-0.046	-0.042	63.186	0.000	0.000	0.000	0.000	0.000	0.000
217	2	230	VAL	0	-0.008	0.056	59.338	0.000	0.000	0.000	0.000	0.000	0.000
218	2	231	PRO	0	0.005	0.020	55.781	0.000	0.000	0.000	0.000	0.000	0.000
219	2	232	PRO	0	0.032	0.005	54.107	0.000	0.000	0.000	0.000	0.000	0.000
220	2	233	VAL	0	0.006	-0.009	49.702	0.000	0.000	0.000	0.000	0.000	0.000
221	2	234	LEU	0	-0.028	-0.013	48.800	0.000	0.000	0.000	0.000	0.000	0.000
222	2	235	HIS	0	-0.005	-0.002	43.360	0.000	0.000	0.000	0.000	0.000	0.000
223	2	236	ILE	0	-0.016	0.014	41.557	0.000	0.000	0.000	0.000	0.000	0.000
224	2	237	THR	0	-0.053	-0.051	36.980	-0.002	-0.002	0.000	0.000	0.000	0.000
225	2	238	ASN	0	0.067	0.048	33.492	0.001	0.001	0.000	0.000	0.000	0.000
226	2	239	THR	0	-0.074	-0.061	33.553	-0.002	-0.002	0.000	0.000	0.000	0.000
227	2	240	ALA	0	0.010	0.011	35.688	-0.001	-0.001	0.000	0.000	0.000	0.000
228	2	241	THR	0	-0.013	-0.013	36.750	0.001	0.001	0.000	0.000	0.000	0.000
229	2	242	THR	0	0.008	0.021	39.691	0.001	0.001	0.000	0.000	0.000	0.000
230	2	243	VAL	0	0.006	0.001	41.138	0.000	0.000	0.000	0.000	0.000	0.000
231	2	244	LEU	0	-0.012	-0.006	43.620	0.001	0.001	0.000	0.000	0.000	0.000
232	2	245	LEU	0	-0.077	-0.013	42.512	0.001	0.001	0.000	0.000	0.000	0.000
233	2	246	ASP	-1	-0.738	-0.871	46.455	-0.024	-0.024	0.000	0.000	0.000	0.000
234	2	247	GLU	-1	-0.947	-0.985	48.114	-0.023	-0.023	0.000	0.000	0.000	0.000
235	2	248	GLN	0	-0.046	-0.011	48.899	0.000	0.000	0.000	0.000	0.000	0.000
236	2	249	GLY	0	-0.041	-0.016	45.270	-0.001	-0.001	0.000	0.000	0.000	0.000
237	2	250	VAL	0	-0.065	-0.061	45.551	-0.001	-0.001	0.000	0.000	0.000	0.000
238	2	251	GLY	0	-0.011	-0.010	47.073	0.000	0.000	0.000	0.000	0.000	0.000
239	2	252	PRO	0	-0.033	-0.020	48.123	0.001	0.001	0.000	0.000	0.000	0.000
240	2	253	LEU	0	0.016	0.019	49.482	-0.001	-0.001	0.000	0.000	0.000	0.000
241	2	254	CYS	0	-0.063	-0.040	49.933	0.000	0.000	0.000	0.000	0.000	0.000
242	2	255	LYS	1	0.919	0.967	52.687	0.018	0.018	0.000	0.000	0.000	0.000
243	2	256	ALA	0	0.004	0.025	55.977	0.000	0.000	0.000	0.000	0.000	0.000
244	2	257	ASP	-1	-0.777	-0.888	52.489	-0.022	-0.022	0.000	0.000	0.000	0.000
245	2	258	SER	0	-0.128	-0.081	53.199	0.000	0.000	0.000	0.000	0.000	0.000
246	2	259	LEU	0	0.030	0.016	47.741	0.000	0.000	0.000	0.000	0.000	0.000
247	2	260	TYR	0	-0.021	0.000	51.799	0.000	0.000	0.000	0.000	0.000	0.000
248	2	261	VAL	0	0.017	0.023	49.425	-0.001	-0.001	0.000	0.000	0.000	0.000
249	2	262	SER	0	0.025	-0.004	52.593	0.001	0.001	0.000	0.000	0.000	0.000
250	2	263	ALA	0	-0.043	-0.026	52.615	-0.001	-0.001	0.000	0.000	0.000	0.000
251	2	264	VAL	0	0.007	0.019	54.691	0.001	0.001	0.000	0.000	0.000	0.000
252	2	265	ASP	-1	-0.788	-0.877	52.880	-0.026	-0.026	0.000	0.000	0.000	0.000
253	2	266	ILE	0	0.033	0.013	55.738	0.000	0.000	0.000	0.000	0.000	0.000
254	2	267	CYS	0	-0.045	-0.042	54.815	0.000	0.000	0.000	0.000	0.000	0.000
255	2	268	GLY	0	0.045	0.030	56.718	0.000	0.000	0.000	0.000	0.000	0.000
256	2	269	LEU	0	-0.034	-0.017	60.037	0.000	0.000	0.000	0.000	0.000	0.000
257	2	270	PHE	0	-0.023	-0.005	60.638	0.000	0.000	0.000	0.000	0.000	0.000
258	2	271	THR	0	0.007	-0.011	62.827	0.001	0.001	0.000	0.000	0.000	0.000
259	2	272	ASN	0	-0.003	-0.012	65.354	0.000	0.000	0.000	0.000	0.000	0.000
260	2	273	THR	0	0.001	-0.007	67.419	0.000	0.000	0.000	0.000	0.000	0.000
261	2	274	SER	0	-0.019	-0.044	69.085	0.000	0.000	0.000	0.000	0.000	0.000
262	2	275	GLY	0	0.011	0.009	70.347	0.000	0.000	0.000	0.000	0.000	0.000
263	2	276	THR	0	-0.039	0.015	70.335	0.000	0.000	0.000	0.000	0.000	0.000
264	2	277	GLN	0	0.044	0.025	67.145	-0.001	-0.001	0.000	0.000	0.000	0.000
265	2	278	GLN	0	-0.004	0.003	64.883	0.001	0.001	0.000	0.000	0.000	0.000
266	2	279	TRP	0	0.023	0.020	62.500	-0.001	-0.001	0.000	0.000	0.000	0.000
267	2	280	LYS	1	0.954	0.987	55.914	0.022	0.022	0.000	0.000	0.000	0.000
268	2	281	GLY	0	0.026	0.009	56.909	0.000	0.000	0.000	0.000	0.000	0.000
269	2	282	LEU	0	-0.095	-0.059	51.068	0.000	0.000	0.000	0.000	0.000	0.000
270	2	283	PRO	0	0.007	0.026	50.342	0.000	0.000	0.000	0.000	0.000	0.000
271	2	284	ARG	1	0.901	0.925	48.502	0.027	0.027	0.000	0.000	0.000	0.000
272	2	285	TYR	0	-0.061	-0.047	39.720	0.000	0.000	0.000	0.000	0.000	0.000
273	2	286	PHE	0	0.028	-0.001	45.197	0.000	0.000	0.000	0.000	0.000	0.000
274	2	287	LYS	1	0.959	0.986	35.263	0.050	0.050	0.000	0.000	0.000	0.000
275	2	288	ILE	0	0.015	0.004	42.121	-0.001	-0.001	0.000	0.000	0.000	0.000
276	2	289	THR	0	-0.050	-0.015	38.059	-0.001	-0.001	0.000	0.000	0.000	0.000
277	2	290	LEU	0	-0.010	0.014	41.140	0.001	0.001	0.000	0.000	0.000	0.000
278	2	291	ARG	1	0.888	0.912	40.322	0.032	0.032	0.000	0.000	0.000	0.000
279	2	292	LYS	1	0.902	0.952	42.301	0.032	0.032	0.000	0.000	0.000	0.000
280	2	293	ARG	1	0.807	0.905	43.951	0.027	0.027	0.000	0.000	0.000	0.000
281	2	294	SER	0	0.004	0.006	46.435	0.001	0.001	0.000	0.000	0.000	0.000
282	2	295	VAL	0	0.014	-0.002	48.281	0.000	0.000	0.000	0.000	0.000	0.000
283	2	296	LYS	1	0.986	0.991	51.847	0.016	0.016	0.000	0.000	0.000	0.000
284	2	297	ASN	0	0.042	0.028	55.126	0.000	0.000	0.000	0.000	0.000	0.000
285	2	298	PRO	0	-0.037	-0.027	58.281	0.000	0.000	0.000	0.000	0.000	0.000
286	2	299	TYR	0	0.014	0.005	60.521	0.000	0.000	0.000	0.000	0.000	0.000
287	2	300	PRO	0	0.023	0.021	63.037	0.000	0.000	0.000	0.000	0.000	0.000
288	2	301	ILE	0	0.114	0.019	62.648	0.000	0.000	0.000	0.000	0.000	0.000
289	2	302	SER	0	0.059	0.042	66.110	0.000	0.000	0.000	0.000	0.000	0.000
290	2	303	PHE	0	0.014	0.019	66.755	0.000	0.000	0.000	0.000	0.000	0.000
291	2	304	LEU	0	-0.034	-0.004	63.267	0.000	0.000	0.000	0.000	0.000	0.000
292	2	305	LEU	0	0.008	-0.011	67.141	0.000	0.000	0.000	0.000	0.000	0.000
293	2	306	SER	0	-0.025	-0.039	69.790	0.000	0.000	0.000	0.000	0.000	0.000
294	2	307	ASP	-1	-0.808	-0.902	69.392	-0.012	-0.012	0.000	0.000	0.000	0.000
295	2	308	LEU	0	-0.055	-0.017	69.886	0.000	0.000	0.000	0.000	0.000	0.000
296	2	309	ILE	0	0.015	0.005	72.030	0.000	0.000	0.000	0.000	0.000	0.000
297	2	310	ASN	0	0.056	0.018	75.188	0.000	0.000	0.000	0.000	0.000	0.000
298	2	311	ARG	1	0.802	0.925	69.750	0.012	0.012	0.000	0.000	0.000	0.000
299	2	312	ARG	1	0.862	0.913	71.359	0.011	0.011	0.000	0.000	0.000	0.000
300	2	313	THR	0	-0.021	0.010	76.830	0.000	0.000	0.000	0.000	0.000	0.000
301	2	314	GLN	0	-0.019	-0.024	79.705	0.000	0.000	0.000	0.000	0.000	0.000
302	2	315	ARG	1	0.971	1.006	80.959	0.009	0.009	0.000	0.000	0.000	0.000
303	2	316	VAL	0	-0.029	-0.036	83.898	0.000	0.000	0.000	0.000	0.000	0.000
304	2	317	ASP	-1	-0.903	-0.928	87.456	-0.008	-0.008	0.000	0.000	0.000	0.000
305	2	318	GLY	0	-0.034	-0.029	89.885	0.000	0.000	0.000	0.000	0.000	0.000
306	2	319	GLN	0	-0.033	-0.016	91.642	0.000	0.000	0.000	0.000	0.000	0.000
307	2	320	PRO	0	0.035	0.041	90.868	0.000	0.000	0.000	0.000	0.000	0.000
308	2	321	MET	0	0.079	0.054	89.084	0.000	0.000	0.000	0.000	0.000	0.000
309	2	322	ILE	0	-0.001	-0.011	84.275	0.000	0.000	0.000	0.000	0.000	0.000
310	2	323	GLY	0	0.005	0.015	87.491	0.000	0.000	0.000	0.000	0.000	0.000
311	2	324	MET	0	-0.015	-0.019	88.346	0.000	0.000	0.000	0.000	0.000	0.000
312	2	325	SER	0	-0.004	-0.025	91.228	0.000	0.000	0.000	0.000	0.000	0.000
313	2	326	SER	0	-0.056	0.000	90.289	0.000	0.000	0.000	0.000	0.000	0.000
314	2	327	GLN	0	-0.004	-0.025	92.227	0.000	0.000	0.000	0.000	0.000	0.000
315	2	328	VAL	0	-0.037	-0.019	90.345	0.000	0.000	0.000	0.000	0.000	0.000
316	2	329	GLU	-1	-0.943	-0.975	93.387	-0.006	-0.006	0.000	0.000	0.000	0.000
317	2	330	GLU	-1	-0.920	-0.970	93.521	-0.005	-0.005	0.000	0.000	0.000	0.000
318	2	331	VAL	0	-0.033	-0.012	87.734	0.000	0.000	0.000	0.000	0.000	0.000
319	2	332	ARG	1	0.904	0.963	90.472	0.005	0.005	0.000	0.000	0.000	0.000
320	2	333	VAL	0	-0.018	-0.019	84.566	0.000	0.000	0.000	0.000	0.000	0.000
321	2	334	TYR	0	-0.025	-0.012	87.319	0.000	0.000	0.000	0.000	0.000	0.000
322	2	335	GLU	-1	-0.945	-0.972	80.624	-0.007	-0.007	0.000	0.000	0.000	0.000
323	2	336	ASP	-1	-0.942	-0.956	83.423	-0.006	-0.006	0.000	0.000	0.000	0.000
324	2	337	THR	0	-0.072	-0.053	86.402	0.000	0.000	0.000	0.000	0.000	0.000
325	2	338	GLU	-1	-0.837	-0.886	89.140	-0.005	-0.005	0.000	0.000	0.000	0.000
326	2	339	GLU	-1	-0.972	-0.989	91.700	-0.004	-0.004	0.000	0.000	0.000	0.000
327	2	340	LEU	0	-0.024	-0.024	95.105	0.000	0.000	0.000	0.000	0.000	0.000
328	2	341	PRO	0	0.006	0.013	95.429	0.000	0.000	0.000	0.000	0.000	0.000
329	2	342	GLY	0	-0.005	-0.006	97.781	0.000	0.000	0.000	0.000	0.000	0.000
330	2	343	ASP	-1	-0.924	-0.953	99.169	-0.005	-0.005	0.000	0.000	0.000	0.000
331	2	344	PRO	0	-0.004	-0.020	98.578	0.000	0.000	0.000	0.000	0.000	0.000
332	2	345	ASP	-1	-0.924	-0.950	98.465	-0.005	-0.005	0.000	0.000	0.000	0.000
333	2	346	MET	0	-0.139	-0.058	92.620	0.000	0.000	0.000	0.000	0.000	0.000
334	2	347	ILE	0	0.011	-0.002	91.502	0.000	0.000	0.000	0.000	0.000	0.000
335	2	348	ARG	1	0.826	0.899	88.611	0.005	0.005	0.000	0.000	0.000	0.000
336	2	349	TYR	0	0.004	-0.015	85.579	0.000	0.000	0.000	0.000	0.000	0.000
337	2	350	ILE	0	-0.046	-0.031	80.873	0.000	0.000	0.000	0.000	0.000	0.000
338	2	351	ASP	-1	-0.776	-0.854	81.886	-0.007	-0.007	0.000	0.000	0.000	0.000
339	2	352	GLU	-1	-0.955	-0.981	77.978	-0.008	-0.008	0.000	0.000	0.000	0.000
340	2	353	PHE	0	-0.165	-0.101	76.126	0.000	0.000	0.000	0.000	0.000	0.000
341	2	354	GLY	0	-0.005	0.016	78.676	0.000	0.000	0.000	0.000	0.000	0.000
342	2	355	GLN	0	0.012	-0.011	81.565	0.000	0.000	0.000	0.000	0.000	0.000
343	2	356	THR	0	-0.030	-0.006	84.761	0.000	0.000	0.000	0.000	0.000	0.000
344	2	357	THR	0	0.017	-0.007	87.995	0.000	0.000	0.000	0.000	0.000	0.000
345	2	358	THR	0	-0.085	-0.033	91.353	0.000	0.000	0.000	0.000	0.000	0.000
346	2	359	ARG	1	1.004	1.010	94.405	0.005	0.005	0.000	0.000	0.000	0.000
347	2	360	MET	0	0.058	0.036	97.182	0.000	0.000	0.000	0.000	0.000	0.000
348	2	361	GLN	0	-0.021	-0.021	98.747	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(2:14:PRO)