FMO DATABASE

FMODB ID: VQ6V1

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	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	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4575598.156429
FMO2-HF: Nuclear repulsion	4439181.134372
FMO2-HF: Total energy	-136417.022058
FMO2-MP2: Total energy	-136811.201353

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.
-1.04	0.634	-0.006	-0.671	-0.998	0.002

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 : 0.029 / q_NPA : -0.007

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	0.972	0.975	3.695	-1.559	0.115	-0.006	-0.671	-0.998	0.002
4	2	17	PRO	0	-0.043	-0.018	5.461	0.153	0.153	0.000	0.000	0.000	0.000
5	2	18	LYS	1	0.979	0.976	8.886	0.370	0.370	0.000	0.000	0.000	0.000
6	2	19	GLU	-1	-0.888	-0.915	11.321	-0.060	-0.060	0.000	0.000	0.000	0.000
7	2	20	PRO	0	-0.056	-0.040	14.167	0.001	0.001	0.000	0.000	0.000	0.000
8	2	21	VAL	0	0.019	0.015	17.229	0.014	0.014	0.000	0.000	0.000	0.000
9	2	22	GLN	0	0.017	0.021	20.065	-0.002	-0.002	0.000	0.000	0.000	0.000
10	2	23	VAL	0	-0.005	-0.007	23.052	0.003	0.003	0.000	0.000	0.000	0.000
11	2	24	PRO	0	0.013	-0.005	26.049	0.002	0.002	0.000	0.000	0.000	0.000
12	2	25	LYS	1	0.973	0.993	29.146	0.033	0.033	0.000	0.000	0.000	0.000
13	2	26	LEU	0	-0.003	0.005	30.153	0.003	0.003	0.000	0.000	0.000	0.000
14	2	27	VAL	0	-0.027	-0.021	32.533	-0.002	-0.002	0.000	0.000	0.000	0.000
15	2	28	ILE	0	0.040	0.008	35.186	0.000	0.000	0.000	0.000	0.000	0.000
16	2	29	LYS	1	0.957	0.994	34.245	0.047	0.047	0.000	0.000	0.000	0.000
17	2	30	GLY	0	-0.004	-0.022	38.067	0.000	0.000	0.000	0.000	0.000	0.000
18	2	31	GLY	0	0.041	0.037	41.386	0.000	0.000	0.000	0.000	0.000	0.000
19	2	32	ILE	0	0.015	0.008	44.798	0.000	0.000	0.000	0.000	0.000	0.000
20	2	33	GLU	-1	-0.825	-0.934	46.464	-0.024	-0.024	0.000	0.000	0.000	0.000
21	2	34	VAL	0	-0.022	0.006	40.869	0.001	0.001	0.000	0.000	0.000	0.000
22	2	35	LEU	0	-0.032	-0.027	43.886	0.000	0.000	0.000	0.000	0.000	0.000
23	2	36	GLY	0	-0.028	-0.014	45.051	0.001	0.001	0.000	0.000	0.000	0.000
24	2	37	VAL	0	-0.044	-0.008	40.422	0.001	0.001	0.000	0.000	0.000	0.000
25	2	38	LYS	1	0.809	0.887	43.743	0.012	0.012	0.000	0.000	0.000	0.000
26	2	39	THR	0	-0.025	-0.006	39.398	0.000	0.000	0.000	0.000	0.000	0.000
27	2	40	GLY	0	0.031	0.012	39.527	0.001	0.001	0.000	0.000	0.000	0.000
28	2	41	VAL	0	0.044	0.010	40.670	-0.001	-0.001	0.000	0.000	0.000	0.000
29	2	42	ASP	-1	-0.902	-0.940	36.709	-0.010	-0.010	0.000	0.000	0.000	0.000
30	2	43	SER	0	-0.050	-0.012	36.889	-0.002	-0.002	0.000	0.000	0.000	0.000
31	2	44	PHE	0	-0.058	-0.039	33.403	0.001	0.001	0.000	0.000	0.000	0.000
32	2	45	THR	0	0.012	0.003	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
33	2	46	GLU	-1	-0.892	-0.931	36.066	-0.037	-0.037	0.000	0.000	0.000	0.000
34	2	47	VAL	0	0.003	0.000	40.005	-0.001	-0.001	0.000	0.000	0.000	0.000
35	2	48	GLU	-1	-0.812	-0.879	38.531	-0.037	-0.037	0.000	0.000	0.000	0.000
36	2	49	CYS	0	-0.048	-0.006	43.329	0.000	0.000	0.000	0.000	0.000	0.000
37	2	50	PHE	0	-0.019	-0.025	46.325	-0.001	-0.001	0.000	0.000	0.000	0.000
38	2	51	LEU	0	-0.009	0.020	49.027	0.001	0.001	0.000	0.000	0.000	0.000
39	2	52	ASN	0	-0.019	-0.016	52.620	-0.001	-0.001	0.000	0.000	0.000	0.000
40	2	53	PRO	0	0.021	0.022	54.792	0.001	0.001	0.000	0.000	0.000	0.000
41	2	54	GLN	0	-0.048	-0.047	57.315	0.000	0.000	0.000	0.000	0.000	0.000
42	2	55	MET	0	-0.034	-0.001	60.302	0.000	0.000	0.000	0.000	0.000	0.000
43	2	56	GLY	0	0.070	0.032	62.914	0.001	0.001	0.000	0.000	0.000	0.000
44	2	57	ASN	0	-0.116	-0.052	61.330	0.000	0.000	0.000	0.000	0.000	0.000
45	2	58	PRO	0	0.030	0.024	64.957	0.000	0.000	0.000	0.000	0.000	0.000
46	2	59	ASP	-1	-0.693	-0.826	66.775	-0.015	-0.015	0.000	0.000	0.000	0.000
47	2	60	GLU	-1	-0.934	-0.972	65.199	-0.016	-0.016	0.000	0.000	0.000	0.000
48	2	61	HIS	1	0.746	0.840	63.212	0.015	0.015	0.000	0.000	0.000	0.000
49	2	62	GLN	0	-0.042	-0.002	62.646	0.000	0.000	0.000	0.000	0.000	0.000
50	2	63	LYS	1	0.987	0.992	59.487	0.018	0.018	0.000	0.000	0.000	0.000
51	2	64	GLY	0	-0.022	-0.009	58.741	-0.001	-0.001	0.000	0.000	0.000	0.000
52	2	65	LEU	0	-0.017	-0.018	59.569	0.000	0.000	0.000	0.000	0.000	0.000
53	2	66	SER	0	0.067	0.052	62.862	0.000	0.000	0.000	0.000	0.000	0.000
54	2	67	LYS	1	0.783	0.854	65.907	0.011	0.011	0.000	0.000	0.000	0.000
55	2	68	SER	0	-0.019	-0.022	69.274	0.000	0.000	0.000	0.000	0.000	0.000
56	2	69	LEU	0	-0.018	-0.020	67.109	0.000	0.000	0.000	0.000	0.000	0.000
57	2	70	ALA	0	-0.041	-0.008	71.360	0.000	0.000	0.000	0.000	0.000	0.000
58	2	71	ALA	0	0.017	0.004	74.184	0.000	0.000	0.000	0.000	0.000	0.000
59	2	72	GLU	-1	-0.951	-0.962	75.931	-0.009	-0.009	0.000	0.000	0.000	0.000
60	2	73	LYS	1	0.933	0.970	77.285	0.010	0.010	0.000	0.000	0.000	0.000
61	2	74	GLN	0	-0.029	-0.003	80.868	0.000	0.000	0.000	0.000	0.000	0.000
62	2	75	PHE	0	0.042	0.004	79.604	0.000	0.000	0.000	0.000	0.000	0.000
63	2	76	THR	0	-0.006	-0.008	81.883	0.000	0.000	0.000	0.000	0.000	0.000
64	2	77	ASP	-1	-0.915	-0.937	83.898	-0.008	-0.008	0.000	0.000	0.000	0.000
65	2	78	ASP	-1	-0.819	-0.907	77.382	-0.010	-0.010	0.000	0.000	0.000	0.000
66	2	79	SER	0	0.000	0.003	78.925	0.000	0.000	0.000	0.000	0.000	0.000
67	2	80	PRO	0	-0.044	-0.007	73.750	0.000	0.000	0.000	0.000	0.000	0.000
68	2	81	ASP	-1	-0.757	-0.865	73.607	-0.011	-0.011	0.000	0.000	0.000	0.000
69	2	82	LYS	1	0.857	0.920	67.628	0.012	0.012	0.000	0.000	0.000	0.000
70	2	83	GLU	-1	-0.865	-0.932	69.015	-0.012	-0.012	0.000	0.000	0.000	0.000
71	2	84	GLN	0	-0.045	-0.040	68.630	0.000	0.000	0.000	0.000	0.000	0.000
72	2	85	LEU	0	-0.022	-0.001	68.566	0.000	0.000	0.000	0.000	0.000	0.000
73	2	86	PRO	0	0.040	0.039	63.067	0.000	0.000	0.000	0.000	0.000	0.000
74	2	87	CYS	0	-0.079	0.005	63.554	0.001	0.001	0.000	0.000	0.000	0.000
75	2	88	TYR	0	-0.036	-0.037	59.363	-0.001	-0.001	0.000	0.000	0.000	0.000
76	2	89	SER	0	-0.054	-0.022	56.785	0.000	0.000	0.000	0.000	0.000	0.000
77	2	90	VAL	0	-0.018	-0.021	56.793	0.000	0.000	0.000	0.000	0.000	0.000
78	2	91	ALA	0	0.011	0.003	54.170	0.000	0.000	0.000	0.000	0.000	0.000
79	2	92	ARG	1	0.896	0.946	54.751	0.014	0.014	0.000	0.000	0.000	0.000
80	2	93	ILE	0	-0.004	0.001	48.550	0.000	0.000	0.000	0.000	0.000	0.000
81	2	94	PRO	0	-0.019	-0.006	52.058	0.001	0.001	0.000	0.000	0.000	0.000
82	2	95	LEU	0	0.002	-0.008	47.756	-0.001	-0.001	0.000	0.000	0.000	0.000
83	2	96	PRO	0	0.009	0.012	47.140	0.001	0.001	0.000	0.000	0.000	0.000
84	2	97	ASN	0	-0.004	-0.034	49.615	0.000	0.000	0.000	0.000	0.000	0.000
85	2	98	ILE	0	0.003	-0.006	46.397	0.000	0.000	0.000	0.000	0.000	0.000
86	2	99	ASN	0	0.011	0.000	49.021	0.000	0.000	0.000	0.000	0.000	0.000
87	2	100	GLU	-1	-0.872	-0.898	50.527	-0.010	-0.010	0.000	0.000	0.000	0.000
88	2	101	ASP	-1	-0.846	-0.914	47.997	-0.010	-0.010	0.000	0.000	0.000	0.000
89	2	102	LEU	0	-0.104	-0.042	47.802	0.001	0.001	0.000	0.000	0.000	0.000
90	2	103	THR	0	0.006	-0.013	47.901	0.000	0.000	0.000	0.000	0.000	0.000
91	2	104	CYS	0	-0.024	-0.001	50.913	0.000	0.000	0.000	0.000	0.000	0.000
92	2	105	GLY	0	0.060	0.036	53.936	0.000	0.000	0.000	0.000	0.000	0.000
93	2	106	ASN	0	-0.098	-0.039	49.400	0.000	0.000	0.000	0.000	0.000	0.000
94	2	107	ILE	0	0.038	0.018	51.746	0.000	0.000	0.000	0.000	0.000	0.000
95	2	108	LEU	0	-0.008	-0.016	45.897	0.000	0.000	0.000	0.000	0.000	0.000
96	2	109	MET	0	0.000	-0.003	48.923	0.000	0.000	0.000	0.000	0.000	0.000
97	2	110	TRP	0	0.010	-0.004	43.002	-0.001	-0.001	0.000	0.000	0.000	0.000
98	2	111	GLU	-1	-0.691	-0.797	45.124	-0.012	-0.012	0.000	0.000	0.000	0.000
99	2	112	ALA	0	-0.020	-0.014	44.998	-0.001	-0.001	0.000	0.000	0.000	0.000
100	2	113	VAL	0	0.017	0.006	40.490	0.001	0.001	0.000	0.000	0.000	0.000
101	2	114	THR	0	-0.051	-0.040	39.104	0.000	0.000	0.000	0.000	0.000	0.000
102	2	115	VAL	0	0.030	0.012	42.472	0.000	0.000	0.000	0.000	0.000	0.000
103	2	116	LYS	1	0.927	0.971	35.360	0.039	0.039	0.000	0.000	0.000	0.000
104	2	117	THR	0	-0.034	-0.036	42.304	0.001	0.001	0.000	0.000	0.000	0.000
105	2	118	GLU	-1	-0.854	-0.930	41.705	-0.035	-0.035	0.000	0.000	0.000	0.000
106	2	119	VAL	0	0.023	0.015	45.517	0.001	0.001	0.000	0.000	0.000	0.000
107	2	120	ILE	0	-0.018	-0.025	46.291	-0.001	-0.001	0.000	0.000	0.000	0.000
108	2	121	GLY	0	0.035	0.012	47.004	0.001	0.001	0.000	0.000	0.000	0.000
109	2	122	VAL	0	0.056	0.026	46.755	0.001	0.001	0.000	0.000	0.000	0.000
110	2	123	THR	0	0.004	-0.007	45.535	0.001	0.001	0.000	0.000	0.000	0.000
111	2	124	ALA	0	0.014	0.010	48.787	0.000	0.000	0.000	0.000	0.000	0.000
112	2	125	MET	0	-0.091	-0.040	51.772	0.001	0.001	0.000	0.000	0.000	0.000
113	2	126	LEU	0	0.015	0.001	49.103	0.000	0.000	0.000	0.000	0.000	0.000
114	2	127	ASN	0	0.021	0.048	53.337	0.000	0.000	0.000	0.000	0.000	0.000
115	2	128	LEU	0	-0.009	-0.017	55.929	0.001	0.001	0.000	0.000	0.000	0.000
116	2	129	HIS	0	-0.034	-0.001	56.256	0.000	0.000	0.000	0.000	0.000	0.000
117	2	130	SER	0	0.012	-0.015	59.594	0.000	0.000	0.000	0.000	0.000	0.000
118	2	131	GLY	0	0.057	0.044	62.056	0.000	0.000	0.000	0.000	0.000	0.000
119	2	132	THR	0	-0.046	-0.035	61.226	0.001	0.001	0.000	0.000	0.000	0.000
120	2	133	GLN	0	0.045	0.063	64.454	0.000	0.000	0.000	0.000	0.000	0.000
121	2	134	LYS	1	0.832	0.908	65.436	0.015	0.015	0.000	0.000	0.000	0.000
122	2	135	THR	0	-0.054	-0.032	62.725	0.000	0.000	0.000	0.000	0.000	0.000
123	2	136	HIS	0	0.101	0.033	63.541	0.000	0.000	0.000	0.000	0.000	0.000
124	2	137	GLU	-1	-0.861	-0.924	67.098	-0.015	-0.015	0.000	0.000	0.000	0.000
125	2	138	ASN	0	-0.039	-0.026	66.035	0.000	0.000	0.000	0.000	0.000	0.000
126	2	139	GLY	0	-0.046	-0.010	63.335	-0.001	-0.001	0.000	0.000	0.000	0.000
127	2	140	ALA	0	0.022	0.015	59.750	0.000	0.000	0.000	0.000	0.000	0.000
128	2	141	GLY	0	0.015	0.004	60.872	0.001	0.001	0.000	0.000	0.000	0.000
129	2	142	LYS	1	0.943	0.969	61.064	0.015	0.015	0.000	0.000	0.000	0.000
130	2	143	PRO	0	-0.006	-0.007	57.726	0.000	0.000	0.000	0.000	0.000	0.000
131	2	144	ILE	0	-0.013	-0.011	57.228	0.001	0.001	0.000	0.000	0.000	0.000
132	2	145	GLN	0	-0.051	-0.028	58.367	0.000	0.000	0.000	0.000	0.000	0.000
133	2	146	GLY	0	0.038	0.023	60.380	0.000	0.000	0.000	0.000	0.000	0.000
134	2	147	SER	0	-0.030	-0.021	60.898	0.000	0.000	0.000	0.000	0.000	0.000
135	2	148	ASN	0	-0.005	0.026	57.305	0.000	0.000	0.000	0.000	0.000	0.000
136	2	149	PHE	0	0.012	-0.013	58.245	0.000	0.000	0.000	0.000	0.000	0.000
137	2	150	HIS	0	-0.031	-0.028	53.266	0.000	0.000	0.000	0.000	0.000	0.000
138	2	151	PHE	0	0.041	-0.007	54.412	0.000	0.000	0.000	0.000	0.000	0.000
139	2	152	PHE	0	-0.033	-0.021	48.078	-0.001	-0.001	0.000	0.000	0.000	0.000
140	2	153	ALA	0	0.008	0.009	52.594	0.000	0.000	0.000	0.000	0.000	0.000
141	2	154	VAL	0	-0.013	-0.008	48.116	-0.001	-0.001	0.000	0.000	0.000	0.000
142	2	155	GLY	0	0.025	-0.015	51.341	0.001	0.001	0.000	0.000	0.000	0.000
143	2	156	GLY	0	0.001	0.012	53.071	-0.001	-0.001	0.000	0.000	0.000	0.000
144	2	157	GLU	-1	-0.827	-0.903	53.803	-0.009	-0.009	0.000	0.000	0.000	0.000
145	2	158	PRO	0	-0.023	-0.015	57.051	-0.001	-0.001	0.000	0.000	0.000	0.000
146	2	159	LEU	0	0.007	0.015	57.286	0.000	0.000	0.000	0.000	0.000	0.000
147	2	160	GLU	-1	-0.765	-0.859	59.698	-0.008	-0.008	0.000	0.000	0.000	0.000
148	2	161	LEU	0	-0.040	-0.015	62.441	0.000	0.000	0.000	0.000	0.000	0.000
149	2	162	GLN	0	0.048	0.008	64.889	0.001	0.001	0.000	0.000	0.000	0.000
150	2	163	GLY	0	-0.041	-0.022	67.175	0.000	0.000	0.000	0.000	0.000	0.000
151	2	164	VAL	0	-0.052	-0.033	69.450	0.000	0.000	0.000	0.000	0.000	0.000
152	2	165	LEU	0	-0.018	0.001	70.346	0.000	0.000	0.000	0.000	0.000	0.000
153	2	166	ALA	0	0.038	0.044	72.684	0.000	0.000	0.000	0.000	0.000	0.000
154	2	167	ASN	0	0.013	-0.019	74.803	0.000	0.000	0.000	0.000	0.000	0.000
155	2	168	TYR	0	0.046	0.010	77.716	0.000	0.000	0.000	0.000	0.000	0.000
156	2	169	ARG	1	0.813	0.931	78.687	0.007	0.007	0.000	0.000	0.000	0.000
157	2	170	THR	0	0.014	0.009	75.713	0.000	0.000	0.000	0.000	0.000	0.000
158	2	171	LYS	1	0.791	0.879	78.819	0.008	0.008	0.000	0.000	0.000	0.000
159	2	172	TYR	0	0.016	-0.038	72.432	0.000	0.000	0.000	0.000	0.000	0.000
160	2	173	PRO	0	-0.020	0.009	73.303	0.000	0.000	0.000	0.000	0.000	0.000
161	2	174	ALA	0	0.027	0.003	75.239	0.000	0.000	0.000	0.000	0.000	0.000
162	2	175	GLN	0	-0.035	-0.010	71.337	0.000	0.000	0.000	0.000	0.000	0.000
163	2	176	THR	0	0.008	0.008	69.972	-0.001	-0.001	0.000	0.000	0.000	0.000
164	2	177	VAL	0	-0.009	0.015	69.234	0.000	0.000	0.000	0.000	0.000	0.000
165	2	178	THR	0	0.019	-0.005	70.343	0.000	0.000	0.000	0.000	0.000	0.000
166	2	179	PRO	0	0.014	0.002	71.839	0.000	0.000	0.000	0.000	0.000	0.000
167	2	180	LYS	1	0.944	0.968	73.871	0.008	0.008	0.000	0.000	0.000	0.000
168	2	181	ASN	0	-0.028	-0.007	76.822	0.000	0.000	0.000	0.000	0.000	0.000
169	2	182	ALA	0	0.035	0.025	78.332	0.000	0.000	0.000	0.000	0.000	0.000
170	2	183	THR	0	0.011	-0.009	79.307	0.000	0.000	0.000	0.000	0.000	0.000
171	2	184	VAL	0	0.035	-0.003	79.888	0.000	0.000	0.000	0.000	0.000	0.000
172	2	185	ASP	-1	-0.823	-0.911	78.430	-0.006	-0.006	0.000	0.000	0.000	0.000
173	2	186	SER	0	0.028	0.016	75.619	0.000	0.000	0.000	0.000	0.000	0.000
174	2	187	GLN	0	-0.049	-0.041	74.467	0.000	0.000	0.000	0.000	0.000	0.000
175	2	188	GLN	0	-0.044	-0.008	73.716	0.000	0.000	0.000	0.000	0.000	0.000
176	2	189	MET	0	-0.014	-0.008	69.315	0.000	0.000	0.000	0.000	0.000	0.000
177	2	190	ASN	0	0.075	0.054	73.439	0.000	0.000	0.000	0.000	0.000	0.000
178	2	191	THR	0	0.002	-0.012	72.673	0.000	0.000	0.000	0.000	0.000	0.000
179	2	192	ASP	-1	-0.876	-0.919	73.557	-0.006	-0.006	0.000	0.000	0.000	0.000
180	2	193	HIS	0	-0.139	-0.076	72.151	0.000	0.000	0.000	0.000	0.000	0.000
181	2	194	LYS	1	0.863	0.938	67.740	0.007	0.007	0.000	0.000	0.000	0.000
182	2	195	ALA	0	-0.001	-0.016	67.876	0.000	0.000	0.000	0.000	0.000	0.000
183	2	196	VAL	0	-0.019	-0.012	63.147	0.000	0.000	0.000	0.000	0.000	0.000
184	2	197	LEU	0	-0.017	0.023	59.473	0.000	0.000	0.000	0.000	0.000	0.000
185	2	198	ASP	-1	-0.855	-0.920	61.720	-0.011	-0.011	0.000	0.000	0.000	0.000
186	2	199	LYS	1	0.909	0.958	63.603	0.012	0.012	0.000	0.000	0.000	0.000
187	2	200	ASP	-1	-0.781	-0.898	59.600	-0.016	-0.016	0.000	0.000	0.000	0.000
188	2	201	ASN	0	-0.037	-0.022	62.141	0.001	0.001	0.000	0.000	0.000	0.000
189	2	202	ALA	0	0.002	0.005	63.930	0.000	0.000	0.000	0.000	0.000	0.000
190	2	203	TYR	0	0.027	-0.010	64.749	0.000	0.000	0.000	0.000	0.000	0.000
191	2	204	PRO	0	0.053	0.010	64.943	-0.001	-0.001	0.000	0.000	0.000	0.000
192	2	205	VAL	0	-0.009	-0.067	61.716	0.000	0.000	0.000	0.000	0.000	0.000
193	2	206	GLU	-1	-0.897	-0.930	64.727	-0.011	-0.011	0.000	0.000	0.000	0.000
194	2	207	CYS	0	-0.047	0.004	67.615	0.000	0.000	0.000	0.000	0.000	0.000
195	2	208	TRP	0	-0.030	-0.010	65.414	0.001	0.001	0.000	0.000	0.000	0.000
196	2	209	VAL	0	0.031	0.041	62.987	-0.001	-0.001	0.000	0.000	0.000	0.000
197	2	210	PRO	0	-0.008	0.006	59.025	0.000	0.000	0.000	0.000	0.000	0.000
198	2	211	ASP	-1	-0.705	-0.838	61.708	-0.008	-0.008	0.000	0.000	0.000	0.000
199	2	212	PRO	0	-0.045	-0.016	61.144	0.000	0.000	0.000	0.000	0.000	0.000
200	2	213	SER	0	-0.096	-0.073	61.701	0.000	0.000	0.000	0.000	0.000	0.000
201	2	214	LYS	1	0.846	0.887	62.774	0.008	0.008	0.000	0.000	0.000	0.000
202	2	215	ASN	0	0.001	0.020	57.997	0.000	0.000	0.000	0.000	0.000	0.000
203	2	216	GLH	0	0.019	-0.004	57.702	0.000	0.000	0.000	0.000	0.000	0.000
204	2	217	ASN	0	-0.086	-0.044	53.843	0.000	0.000	0.000	0.000	0.000	0.000
205	2	218	THR	0	-0.009	-0.006	53.430	-0.001	-0.001	0.000	0.000	0.000	0.000
206	2	219	ARG	1	0.891	0.958	49.727	0.012	0.012	0.000	0.000	0.000	0.000
207	2	220	TYR	0	0.029	-0.004	52.808	-0.001	-0.001	0.000	0.000	0.000	0.000
208	2	221	PHE	0	0.021	0.006	49.059	0.000	0.000	0.000	0.000	0.000	0.000
209	2	222	GLY	0	0.024	0.003	53.589	-0.001	-0.001	0.000	0.000	0.000	0.000
210	2	223	THR	0	-0.056	-0.011	53.854	0.001	0.001	0.000	0.000	0.000	0.000
211	2	224	TYR	0	0.010	0.024	56.733	0.000	0.000	0.000	0.000	0.000	0.000
212	2	225	THR	0	0.034	0.001	57.230	0.000	0.000	0.000	0.000	0.000	0.000
213	2	226	GLY	0	-0.007	-0.007	59.902	0.000	0.000	0.000	0.000	0.000	0.000
214	2	227	GLY	0	0.026	-0.015	63.446	0.000	0.000	0.000	0.000	0.000	0.000
215	2	228	GLU	-1	-0.908	-0.954	64.527	-0.013	-0.013	0.000	0.000	0.000	0.000
216	2	229	ASN	0	-0.054	-0.040	63.442	0.000	0.000	0.000	0.000	0.000	0.000
217	2	230	VAL	0	-0.004	0.040	59.490	0.000	0.000	0.000	0.000	0.000	0.000
218	2	231	PRO	0	0.011	0.015	55.958	0.000	0.000	0.000	0.000	0.000	0.000
219	2	232	PRO	0	0.023	0.013	54.322	0.000	0.000	0.000	0.000	0.000	0.000
220	2	233	VAL	0	-0.028	-0.023	49.443	-0.001	-0.001	0.000	0.000	0.000	0.000
221	2	234	LEU	0	-0.020	-0.010	48.979	0.000	0.000	0.000	0.000	0.000	0.000
222	2	235	HIS	0	-0.011	-0.006	43.642	-0.001	-0.001	0.000	0.000	0.000	0.000
223	2	236	ILE	0	0.006	0.020	41.843	0.001	0.001	0.000	0.000	0.000	0.000
224	2	237	THR	0	-0.064	-0.055	37.468	-0.002	-0.002	0.000	0.000	0.000	0.000
225	2	238	ASN	0	0.073	0.051	33.894	0.001	0.001	0.000	0.000	0.000	0.000
226	2	239	THR	0	-0.032	-0.036	33.736	-0.001	-0.001	0.000	0.000	0.000	0.000
227	2	240	ALA	0	0.007	0.017	35.946	0.000	0.000	0.000	0.000	0.000	0.000
228	2	241	THR	0	-0.027	-0.025	36.949	-0.001	-0.001	0.000	0.000	0.000	0.000
229	2	242	THR	0	0.006	0.021	39.958	0.001	0.001	0.000	0.000	0.000	0.000
230	2	243	VAL	0	0.010	0.012	41.143	0.000	0.000	0.000	0.000	0.000	0.000
231	2	244	LEU	0	-0.010	-0.006	43.741	0.001	0.001	0.000	0.000	0.000	0.000
232	2	245	LEU	0	-0.066	-0.026	42.016	0.001	0.001	0.000	0.000	0.000	0.000
233	2	246	ASP	-1	-0.751	-0.874	46.351	-0.009	-0.009	0.000	0.000	0.000	0.000
234	2	247	GLU	-1	-0.911	-0.970	48.060	-0.008	-0.008	0.000	0.000	0.000	0.000
235	2	248	GLN	0	-0.061	-0.029	48.893	0.001	0.001	0.000	0.000	0.000	0.000
236	2	249	GLY	0	-0.029	-0.006	45.226	0.000	0.000	0.000	0.000	0.000	0.000
237	2	250	VAL	0	-0.064	-0.037	45.475	0.000	0.000	0.000	0.000	0.000	0.000
238	2	251	GLY	0	0.008	0.018	46.863	0.000	0.000	0.000	0.000	0.000	0.000
239	2	252	PRO	0	-0.054	-0.027	47.982	0.001	0.001	0.000	0.000	0.000	0.000
240	2	253	LEU	0	0.022	0.022	49.378	-0.001	-0.001	0.000	0.000	0.000	0.000
241	2	254	CYS	0	-0.069	-0.041	49.860	0.000	0.000	0.000	0.000	0.000	0.000
242	2	255	LYS	1	0.856	0.910	52.620	0.008	0.008	0.000	0.000	0.000	0.000
243	2	256	ALA	0	0.017	0.030	55.810	0.000	0.000	0.000	0.000	0.000	0.000
244	2	257	ASP	-1	-0.768	-0.880	52.405	-0.012	-0.012	0.000	0.000	0.000	0.000
245	2	258	SER	0	-0.096	-0.055	53.392	-0.001	-0.001	0.000	0.000	0.000	0.000
246	2	259	LEU	0	0.024	0.012	47.865	0.000	0.000	0.000	0.000	0.000	0.000
247	2	260	TYR	0	-0.014	0.000	52.061	0.000	0.000	0.000	0.000	0.000	0.000
248	2	261	VAL	0	0.012	0.017	49.767	0.000	0.000	0.000	0.000	0.000	0.000
249	2	262	SER	0	0.034	0.004	52.857	0.001	0.001	0.000	0.000	0.000	0.000
250	2	263	ALA	0	-0.014	-0.014	52.900	0.000	0.000	0.000	0.000	0.000	0.000
251	2	264	VAL	0	0.000	0.014	54.953	0.000	0.000	0.000	0.000	0.000	0.000
252	2	265	ASP	-1	-0.762	-0.862	52.890	-0.021	-0.021	0.000	0.000	0.000	0.000
253	2	266	ILE	0	0.012	0.027	55.992	-0.001	-0.001	0.000	0.000	0.000	0.000
254	2	267	CYS	0	-0.024	-0.036	55.034	0.000	0.000	0.000	0.000	0.000	0.000
255	2	268	GLY	0	0.036	0.031	56.964	0.000	0.000	0.000	0.000	0.000	0.000
256	2	269	LEU	0	-0.042	-0.025	60.280	0.000	0.000	0.000	0.000	0.000	0.000
257	2	270	PHE	0	-0.017	-0.003	60.513	0.000	0.000	0.000	0.000	0.000	0.000
258	2	271	THR	0	0.001	-0.006	63.059	0.001	0.001	0.000	0.000	0.000	0.000
259	2	272	ASN	0	0.001	0.010	65.576	0.000	0.000	0.000	0.000	0.000	0.000
260	2	273	THR	0	0.004	-0.008	67.577	0.000	0.000	0.000	0.000	0.000	0.000
261	2	274	SER	0	-0.002	-0.028	69.299	0.000	0.000	0.000	0.000	0.000	0.000
262	2	275	GLY	0	0.000	0.004	70.570	0.000	0.000	0.000	0.000	0.000	0.000
263	2	276	THR	0	-0.048	-0.030	70.636	0.000	0.000	0.000	0.000	0.000	0.000
264	2	277	GLN	0	0.015	0.003	67.405	-0.001	-0.001	0.000	0.000	0.000	0.000
265	2	278	GLN	0	0.010	0.002	64.933	0.000	0.000	0.000	0.000	0.000	0.000
266	2	279	TRP	0	0.053	0.028	62.756	-0.001	-0.001	0.000	0.000	0.000	0.000
267	2	280	LYS	1	0.901	0.966	55.585	0.021	0.021	0.000	0.000	0.000	0.000
268	2	281	GLY	0	0.041	0.016	57.158	0.000	0.000	0.000	0.000	0.000	0.000
269	2	282	LEU	0	-0.092	-0.061	51.283	0.000	0.000	0.000	0.000	0.000	0.000
270	2	283	PRO	0	0.030	0.025	50.728	0.001	0.001	0.000	0.000	0.000	0.000
271	2	284	ARG	1	0.877	0.943	48.919	0.021	0.021	0.000	0.000	0.000	0.000
272	2	285	TYR	0	-0.041	-0.052	40.032	0.001	0.001	0.000	0.000	0.000	0.000
273	2	286	PHE	0	0.010	0.007	45.484	0.001	0.001	0.000	0.000	0.000	0.000
274	2	287	LYS	1	0.810	0.895	36.332	0.037	0.037	0.000	0.000	0.000	0.000
275	2	288	ILE	0	-0.007	0.000	42.386	0.000	0.000	0.000	0.000	0.000	0.000
276	2	289	THR	0	-0.023	-0.001	38.203	-0.001	-0.001	0.000	0.000	0.000	0.000
277	2	290	LEU	0	-0.014	-0.007	41.371	0.002	0.002	0.000	0.000	0.000	0.000
278	2	291	ARG	1	0.866	0.890	40.090	0.012	0.012	0.000	0.000	0.000	0.000
279	2	292	LYS	1	0.871	0.937	42.124	0.016	0.016	0.000	0.000	0.000	0.000
280	2	293	ARG	1	0.807	0.900	43.787	0.010	0.010	0.000	0.000	0.000	0.000
281	2	294	SER	0	0.036	0.021	46.281	0.000	0.000	0.000	0.000	0.000	0.000
282	2	295	VAL	0	-0.038	-0.024	48.153	0.000	0.000	0.000	0.000	0.000	0.000
283	2	296	LYS	1	0.991	0.993	51.729	0.003	0.003	0.000	0.000	0.000	0.000
284	2	297	ASN	0	0.045	0.022	55.019	-0.001	-0.001	0.000	0.000	0.000	0.000
285	2	298	PRO	0	-0.048	-0.029	58.151	0.001	0.001	0.000	0.000	0.000	0.000
286	2	299	TYR	0	0.029	0.019	60.416	0.000	0.000	0.000	0.000	0.000	0.000
287	2	300	PRO	0	0.028	0.019	62.916	0.000	0.000	0.000	0.000	0.000	0.000
288	2	301	ILE	0	0.083	0.021	62.226	0.000	0.000	0.000	0.000	0.000	0.000
289	2	302	SER	0	0.047	0.037	65.959	0.000	0.000	0.000	0.000	0.000	0.000
290	2	303	PHE	0	0.038	0.024	66.752	0.000	0.000	0.000	0.000	0.000	0.000
291	2	304	LEU	0	-0.024	-0.009	62.738	0.000	0.000	0.000	0.000	0.000	0.000
292	2	305	LEU	0	-0.001	-0.014	67.225	0.000	0.000	0.000	0.000	0.000	0.000
293	2	306	SER	0	-0.019	-0.035	69.706	0.000	0.000	0.000	0.000	0.000	0.000
294	2	307	ASP	-1	-0.798	-0.876	69.308	-0.006	-0.006	0.000	0.000	0.000	0.000
295	2	308	LEU	0	-0.035	-0.009	70.010	0.000	0.000	0.000	0.000	0.000	0.000
296	2	309	ILE	0	0.014	0.006	72.045	0.000	0.000	0.000	0.000	0.000	0.000
297	2	310	ASN	0	0.054	0.029	75.165	0.000	0.000	0.000	0.000	0.000	0.000
298	2	311	ARG	1	0.758	0.884	69.010	0.006	0.006	0.000	0.000	0.000	0.000
299	2	312	ARG	1	0.858	0.914	71.441	0.005	0.005	0.000	0.000	0.000	0.000
300	2	313	THR	0	-0.006	-0.002	76.895	0.000	0.000	0.000	0.000	0.000	0.000
301	2	314	GLN	0	-0.033	-0.024	79.746	0.000	0.000	0.000	0.000	0.000	0.000
302	2	315	ARG	1	0.987	1.008	81.240	0.005	0.005	0.000	0.000	0.000	0.000
303	2	316	VAL	0	-0.028	-0.033	83.869	0.000	0.000	0.000	0.000	0.000	0.000
304	2	317	ASP	-1	-0.925	-0.942	87.399	-0.004	-0.004	0.000	0.000	0.000	0.000
305	2	318	GLY	0	-0.011	-0.019	89.802	0.000	0.000	0.000	0.000	0.000	0.000
306	2	319	GLN	0	-0.015	-0.004	91.479	0.000	0.000	0.000	0.000	0.000	0.000
307	2	320	PRO	0	0.026	0.038	90.711	0.000	0.000	0.000	0.000	0.000	0.000
308	2	321	MET	0	0.068	0.048	88.852	0.000	0.000	0.000	0.000	0.000	0.000
309	2	322	ILE	0	0.000	-0.002	84.157	0.000	0.000	0.000	0.000	0.000	0.000
310	2	323	GLY	0	0.020	0.024	87.360	0.000	0.000	0.000	0.000	0.000	0.000
311	2	324	MET	0	-0.018	-0.019	88.212	0.000	0.000	0.000	0.000	0.000	0.000
312	2	325	SER	0	-0.010	-0.026	91.105	0.000	0.000	0.000	0.000	0.000	0.000
313	2	326	SER	0	-0.066	-0.024	90.182	0.000	0.000	0.000	0.000	0.000	0.000
314	2	327	GLN	0	0.002	-0.025	92.098	0.000	0.000	0.000	0.000	0.000	0.000
315	2	328	VAL	0	-0.037	-0.013	89.995	0.000	0.000	0.000	0.000	0.000	0.000
316	2	329	GLU	-1	-0.942	-0.973	93.276	-0.001	-0.001	0.000	0.000	0.000	0.000
317	2	330	GLU	-1	-0.884	-0.933	93.452	0.000	0.000	0.000	0.000	0.000	0.000
318	2	331	VAL	0	-0.043	-0.019	87.692	0.000	0.000	0.000	0.000	0.000	0.000
319	2	332	ARG	1	0.869	0.935	90.445	0.000	0.000	0.000	0.000	0.000	0.000
320	2	333	VAL	0	-0.021	-0.024	84.374	0.000	0.000	0.000	0.000	0.000	0.000
321	2	334	TYR	0	-0.024	-0.014	87.305	0.000	0.000	0.000	0.000	0.000	0.000
322	2	335	GLU	-1	-0.952	-0.972	80.568	0.001	0.001	0.000	0.000	0.000	0.000
323	2	336	ASP	-1	-0.931	-0.955	83.299	0.002	0.002	0.000	0.000	0.000	0.000
324	2	337	THR	0	-0.061	-0.041	86.426	0.000	0.000	0.000	0.000	0.000	0.000
325	2	338	GLU	-1	-0.814	-0.871	89.192	0.001	0.001	0.000	0.000	0.000	0.000
326	2	339	GLU	-1	-0.970	-0.982	91.755	0.002	0.002	0.000	0.000	0.000	0.000
327	2	340	LEU	0	-0.014	-0.024	95.172	0.000	0.000	0.000	0.000	0.000	0.000
328	2	341	PRO	0	0.015	0.020	95.527	0.000	0.000	0.000	0.000	0.000	0.000
329	2	342	GLY	0	-0.018	-0.010	97.832	0.000	0.000	0.000	0.000	0.000	0.000
330	2	343	ASP	-1	-0.863	-0.918	99.150	0.000	0.000	0.000	0.000	0.000	0.000
331	2	344	PRO	0	0.024	-0.004	98.607	0.000	0.000	0.000	0.000	0.000	0.000
332	2	345	ASP	-1	-0.942	-0.961	98.469	0.000	0.000	0.000	0.000	0.000	0.000
333	2	346	MET	0	-0.133	-0.055	93.082	0.000	0.000	0.000	0.000	0.000	0.000
334	2	347	ILE	0	-0.003	-0.005	91.619	0.000	0.000	0.000	0.000	0.000	0.000
335	2	348	ARG	1	0.800	0.873	88.563	-0.001	-0.001	0.000	0.000	0.000	0.000
336	2	349	TYR	0	-0.006	-0.019	85.809	0.000	0.000	0.000	0.000	0.000	0.000
337	2	350	ILE	0	-0.010	-0.013	80.739	0.000	0.000	0.000	0.000	0.000	0.000
338	2	351	ASP	-1	-0.793	-0.878	81.860	0.000	0.000	0.000	0.000	0.000	0.000
339	2	352	GLU	-1	-0.997	-0.999	78.077	-0.001	-0.001	0.000	0.000	0.000	0.000
340	2	353	PHE	0	-0.109	-0.071	76.311	0.000	0.000	0.000	0.000	0.000	0.000
341	2	354	GLY	0	-0.034	0.005	78.712	0.000	0.000	0.000	0.000	0.000	0.000
342	2	355	GLN	0	0.009	-0.010	81.617	0.000	0.000	0.000	0.000	0.000	0.000
343	2	356	THR	0	-0.009	0.004	84.805	0.000	0.000	0.000	0.000	0.000	0.000
344	2	357	THR	0	0.009	-0.003	88.041	0.000	0.000	0.000	0.000	0.000	0.000
345	2	358	THR	0	-0.037	-0.012	91.400	0.000	0.000	0.000	0.000	0.000	0.000
346	2	359	ARG	1	0.881	0.936	94.448	0.000	0.000	0.000	0.000	0.000	0.000
347	2	360	MET	0	0.039	0.029	97.209	0.000	0.000	0.000	0.000	0.000	0.000
348	2	361	GLN	0	-0.008	-0.013	98.758	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)