FMO DATABASE

FMODB ID: G5481

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4549266.573771
FMO2-HF: Nuclear repulsion	4412855.041617
FMO2-HF: Total energy	-136411.532154
FMO2-MP2: Total energy	-136806.617394

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.
-0.309	2.312	-0.003	-1.197	-1.42	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 : 0.079 / q_NPA : 0.030

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	0.999	1.019	3.661	-0.345	2.213	-0.002	-1.188	-1.368	0.003
4	1	17	PRO	0	-0.019	-0.006	4.922	0.170	0.233	-0.001	-0.009	-0.052	0.000
5	1	18	LYS	1	0.994	0.965	8.223	0.308	0.308	0.000	0.000	0.000	0.000
6	1	19	GLU	-1	-0.930	-0.961	11.116	-0.537	-0.537	0.000	0.000	0.000	0.000
7	1	20	PRO	0	-0.056	-0.025	14.012	0.041	0.041	0.000	0.000	0.000	0.000
8	1	21	VAL	0	0.062	0.027	16.893	0.003	0.003	0.000	0.000	0.000	0.000
9	1	22	GLN	0	-0.013	0.001	19.725	0.018	0.018	0.000	0.000	0.000	0.000
10	1	23	VAL	0	0.010	-0.004	22.744	0.012	0.012	0.000	0.000	0.000	0.000
11	1	24	PRO	0	-0.022	0.006	25.757	-0.005	-0.005	0.000	0.000	0.000	0.000
12	1	25	LYS	1	1.003	0.991	27.812	0.154	0.154	0.000	0.000	0.000	0.000
13	1	26	LEU	0	0.017	0.011	29.224	0.008	0.008	0.000	0.000	0.000	0.000
14	1	27	VAL	0	-0.049	-0.025	31.386	-0.006	-0.006	0.000	0.000	0.000	0.000
15	1	28	ILE	0	0.038	0.009	34.139	0.000	0.000	0.000	0.000	0.000	0.000
16	1	29	LYS	1	0.960	0.991	34.447	0.089	0.089	0.000	0.000	0.000	0.000
17	1	30	GLY	0	-0.012	-0.034	37.204	-0.002	-0.002	0.000	0.000	0.000	0.000
18	1	31	GLY	0	0.042	0.032	40.311	0.001	0.001	0.000	0.000	0.000	0.000
19	1	32	ILE	0	0.017	0.008	43.774	-0.002	-0.002	0.000	0.000	0.000	0.000
20	1	33	GLU	-1	-0.824	-0.933	45.132	-0.059	-0.059	0.000	0.000	0.000	0.000
21	1	34	VAL	0	-0.047	-0.002	39.911	-0.001	-0.001	0.000	0.000	0.000	0.000
22	1	35	LEU	0	0.022	0.012	42.860	-0.002	-0.002	0.000	0.000	0.000	0.000
23	1	36	GLY	0	-0.048	-0.017	44.810	0.000	0.000	0.000	0.000	0.000	0.000
24	1	37	VAL	0	-0.054	-0.023	40.130	-0.001	-0.001	0.000	0.000	0.000	0.000
25	1	38	LYS	1	0.877	0.923	43.396	0.057	0.057	0.000	0.000	0.000	0.000
26	1	39	THR	0	0.006	0.007	39.278	-0.003	-0.003	0.000	0.000	0.000	0.000
27	1	40	GLY	0	0.011	-0.004	39.190	0.002	0.002	0.000	0.000	0.000	0.000
28	1	41	VAL	0	0.027	0.014	40.316	0.003	0.003	0.000	0.000	0.000	0.000
29	1	42	ASP	-1	-0.865	-0.942	36.825	-0.079	-0.079	0.000	0.000	0.000	0.000
30	1	43	SER	0	-0.102	-0.019	36.945	-0.003	-0.003	0.000	0.000	0.000	0.000
31	1	44	PHE	0	-0.022	-0.017	33.074	0.003	0.003	0.000	0.000	0.000	0.000
32	1	45	THR	0	-0.040	-0.027	37.823	-0.003	-0.003	0.000	0.000	0.000	0.000
33	1	46	GLU	-1	-0.889	-0.951	35.394	-0.077	-0.077	0.000	0.000	0.000	0.000
34	1	47	VAL	0	0.006	0.010	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
35	1	48	GLU	-1	-0.879	-0.932	37.705	-0.065	-0.065	0.000	0.000	0.000	0.000
36	1	49	CYS	0	-0.023	-0.008	42.679	0.000	0.000	0.000	0.000	0.000	0.000
37	1	50	PHE	0	-0.071	-0.048	46.090	0.000	0.000	0.000	0.000	0.000	0.000
38	1	51	LEU	0	0.005	0.027	48.737	0.000	0.000	0.000	0.000	0.000	0.000
39	1	52	ASN	0	-0.002	-0.011	52.049	0.000	0.000	0.000	0.000	0.000	0.000
40	1	53	PRO	0	-0.005	0.013	54.329	0.000	0.000	0.000	0.000	0.000	0.000
41	1	54	GLN	0	-0.033	-0.033	56.966	0.001	0.001	0.000	0.000	0.000	0.000
42	1	55	MET	0	-0.070	-0.025	59.405	0.000	0.000	0.000	0.000	0.000	0.000
43	1	56	GLY	0	0.060	0.047	62.545	0.001	0.001	0.000	0.000	0.000	0.000
44	1	57	ASN	0	-0.068	-0.039	61.372	-0.001	-0.001	0.000	0.000	0.000	0.000
45	1	58	PRO	0	-0.020	0.004	64.944	0.000	0.000	0.000	0.000	0.000	0.000
46	1	59	ASP	-1	-0.807	-0.908	66.399	-0.018	-0.018	0.000	0.000	0.000	0.000
47	1	60	GLU	-1	-0.959	-0.987	64.103	-0.021	-0.021	0.000	0.000	0.000	0.000
48	1	61	HIS	0	-0.085	-0.042	62.958	-0.001	-0.001	0.000	0.000	0.000	0.000
49	1	62	GLN	0	-0.004	-0.008	62.488	0.000	0.000	0.000	0.000	0.000	0.000
50	1	63	LYS	1	1.014	1.001	58.624	0.027	0.027	0.000	0.000	0.000	0.000
51	1	64	GLY	0	-0.071	-0.032	58.259	0.000	0.000	0.000	0.000	0.000	0.000
52	1	65	LEU	0	-0.016	-0.027	59.274	0.001	0.001	0.000	0.000	0.000	0.000
53	1	66	SER	0	0.070	0.063	62.312	0.000	0.000	0.000	0.000	0.000	0.000
54	1	67	LYS	1	0.878	0.932	65.505	0.015	0.015	0.000	0.000	0.000	0.000
55	1	68	SER	0	0.009	-0.012	68.713	0.000	0.000	0.000	0.000	0.000	0.000
56	1	69	LEU	0	-0.016	-0.014	66.710	0.000	0.000	0.000	0.000	0.000	0.000
57	1	70	ALA	0	-0.055	-0.013	70.822	0.001	0.001	0.000	0.000	0.000	0.000
58	1	71	ALA	0	0.039	0.005	73.469	0.000	0.000	0.000	0.000	0.000	0.000
59	1	72	GLU	-1	-0.960	-0.975	75.499	-0.009	-0.009	0.000	0.000	0.000	0.000
60	1	73	LYS	1	0.877	0.976	77.265	0.013	0.013	0.000	0.000	0.000	0.000
61	1	74	GLN	0	0.022	0.026	79.891	0.000	0.000	0.000	0.000	0.000	0.000
62	1	75	PHE	0	-0.032	-0.039	78.360	0.000	0.000	0.000	0.000	0.000	0.000
63	1	76	THR	0	0.025	0.001	81.546	0.000	0.000	0.000	0.000	0.000	0.000
64	1	77	ASP	-1	-0.949	-0.970	83.449	-0.011	-0.011	0.000	0.000	0.000	0.000
65	1	78	ASP	-1	-0.828	-0.925	76.828	-0.013	-0.013	0.000	0.000	0.000	0.000
66	1	79	SER	0	-0.039	-0.046	77.686	0.000	0.000	0.000	0.000	0.000	0.000
67	1	80	PRO	0	-0.049	-0.010	73.524	0.000	0.000	0.000	0.000	0.000	0.000
68	1	81	ASP	-1	-0.774	-0.898	73.173	-0.015	-0.015	0.000	0.000	0.000	0.000
69	1	82	LYS	1	0.940	0.980	67.391	0.021	0.021	0.000	0.000	0.000	0.000
70	1	83	GLU	-1	-0.907	-0.953	68.593	-0.018	-0.018	0.000	0.000	0.000	0.000
71	1	84	GLN	0	-0.068	-0.058	68.316	0.000	0.000	0.000	0.000	0.000	0.000
72	1	85	LEU	0	-0.021	-0.002	67.911	0.000	0.000	0.000	0.000	0.000	0.000
73	1	86	PRO	0	0.041	0.034	62.479	-0.001	-0.001	0.000	0.000	0.000	0.000
74	1	87	CYS	0	-0.049	0.012	62.834	0.001	0.001	0.000	0.000	0.000	0.000
75	1	88	TYR	0	-0.059	0.013	59.769	-0.001	-0.001	0.000	0.000	0.000	0.000
76	1	89	SER	0	-0.031	-0.001	56.421	0.000	0.000	0.000	0.000	0.000	0.000
77	1	90	VAL	0	-0.022	-0.023	56.311	0.000	0.000	0.000	0.000	0.000	0.000
78	1	91	ALA	0	-0.007	-0.003	53.767	0.000	0.000	0.000	0.000	0.000	0.000
79	1	92	ARG	1	0.940	0.967	54.228	0.035	0.035	0.000	0.000	0.000	0.000
80	1	93	ILE	0	-0.018	0.014	47.969	0.000	0.000	0.000	0.000	0.000	0.000
81	1	94	PRO	0	-0.003	-0.006	51.271	0.000	0.000	0.000	0.000	0.000	0.000
82	1	95	LEU	0	-0.006	-0.009	47.326	-0.002	-0.002	0.000	0.000	0.000	0.000
83	1	96	PRO	0	-0.015	-0.011	46.617	0.002	0.002	0.000	0.000	0.000	0.000
84	1	97	ASN	0	0.111	0.069	49.566	-0.001	-0.001	0.000	0.000	0.000	0.000
85	1	98	ILE	0	-0.042	-0.014	46.144	-0.002	-0.002	0.000	0.000	0.000	0.000
86	1	99	ASN	0	0.008	-0.015	49.395	0.000	0.000	0.000	0.000	0.000	0.000
87	1	100	GLU	-1	-0.844	-0.916	51.220	-0.050	-0.050	0.000	0.000	0.000	0.000
88	1	101	ASP	-1	-0.813	-0.889	52.098	-0.047	-0.047	0.000	0.000	0.000	0.000
89	1	102	LEU	0	-0.088	-0.046	53.429	-0.001	-0.001	0.000	0.000	0.000	0.000
90	1	103	THR	0	-0.015	-0.023	54.368	0.002	0.002	0.000	0.000	0.000	0.000
91	1	104	CYS	0	-0.024	-0.017	48.770	0.000	0.000	0.000	0.000	0.000	0.000
92	1	105	GLY	0	0.015	0.030	52.019	-0.001	-0.001	0.000	0.000	0.000	0.000
93	1	106	ASN	0	-0.144	-0.081	48.385	0.002	0.002	0.000	0.000	0.000	0.000
94	1	107	ILE	0	0.041	0.032	51.117	-0.002	-0.002	0.000	0.000	0.000	0.000
95	1	108	LEU	0	-0.044	-0.018	46.104	-0.002	-0.002	0.000	0.000	0.000	0.000
96	1	109	MET	0	0.030	0.035	49.055	0.002	0.002	0.000	0.000	0.000	0.000
97	1	110	TRP	0	0.013	-0.002	43.030	-0.004	-0.004	0.000	0.000	0.000	0.000
98	1	111	GLU	-1	-0.673	-0.797	45.500	-0.046	-0.046	0.000	0.000	0.000	0.000
99	1	112	ALA	0	-0.005	-0.006	44.912	-0.003	-0.003	0.000	0.000	0.000	0.000
100	1	113	VAL	0	0.015	-0.003	40.659	0.002	0.002	0.000	0.000	0.000	0.000
101	1	114	THR	0	-0.003	-0.019	38.894	0.001	0.001	0.000	0.000	0.000	0.000
102	1	115	VAL	0	0.002	-0.002	42.188	-0.001	-0.001	0.000	0.000	0.000	0.000
103	1	116	LYS	1	0.960	1.003	34.334	0.063	0.063	0.000	0.000	0.000	0.000
104	1	117	THR	0	0.035	-0.003	41.670	0.000	0.000	0.000	0.000	0.000	0.000
105	1	118	GLU	-1	-0.855	-0.920	41.383	-0.039	-0.039	0.000	0.000	0.000	0.000
106	1	119	VAL	0	0.060	0.031	45.233	0.000	0.000	0.000	0.000	0.000	0.000
107	1	120	ILE	0	-0.027	0.002	45.400	0.000	0.000	0.000	0.000	0.000	0.000
108	1	121	GLY	0	0.037	0.000	46.501	0.001	0.001	0.000	0.000	0.000	0.000
109	1	122	VAL	0	0.068	0.024	46.568	0.002	0.002	0.000	0.000	0.000	0.000
110	1	123	THR	0	0.000	-0.002	45.531	0.001	0.001	0.000	0.000	0.000	0.000
111	1	124	ALA	0	0.035	0.029	48.440	0.001	0.001	0.000	0.000	0.000	0.000
112	1	125	MET	0	-0.065	-0.030	51.350	0.001	0.001	0.000	0.000	0.000	0.000
113	1	126	LEU	0	0.008	0.003	48.150	0.001	0.001	0.000	0.000	0.000	0.000
114	1	127	ASN	0	-0.047	-0.016	52.573	0.002	0.002	0.000	0.000	0.000	0.000
115	1	128	LEU	0	-0.019	-0.006	55.231	0.000	0.000	0.000	0.000	0.000	0.000
116	1	129	HIS	0	-0.026	-0.027	55.072	0.001	0.001	0.000	0.000	0.000	0.000
117	1	130	SER	0	0.053	0.055	59.394	0.000	0.000	0.000	0.000	0.000	0.000
118	1	131	GLY	0	0.023	0.006	61.168	0.001	0.001	0.000	0.000	0.000	0.000
119	1	132	THR	0	-0.023	0.001	60.824	0.000	0.000	0.000	0.000	0.000	0.000
120	1	133	GLN	0	0.084	0.071	63.640	0.000	0.000	0.000	0.000	0.000	0.000
121	1	134	LYS	1	0.905	0.949	64.575	0.008	0.008	0.000	0.000	0.000	0.000
122	1	135	THR	0	-0.091	-0.054	62.139	0.000	0.000	0.000	0.000	0.000	0.000
123	1	136	HIS	0	0.052	-0.011	63.073	0.000	0.000	0.000	0.000	0.000	0.000
124	1	137	GLU	-1	-0.867	-0.912	66.728	-0.006	-0.006	0.000	0.000	0.000	0.000
125	1	138	ASN	0	-0.057	-0.037	65.060	0.000	0.000	0.000	0.000	0.000	0.000
126	1	139	GLY	0	-0.036	-0.015	62.722	0.000	0.000	0.000	0.000	0.000	0.000
127	1	140	ALA	0	0.027	0.020	59.017	0.000	0.000	0.000	0.000	0.000	0.000
128	1	141	GLY	0	0.056	0.016	60.128	0.000	0.000	0.000	0.000	0.000	0.000
129	1	142	LYS	1	0.942	0.985	60.838	0.011	0.011	0.000	0.000	0.000	0.000
130	1	143	PRO	0	-0.019	-0.014	57.141	-0.001	-0.001	0.000	0.000	0.000	0.000
131	1	144	ILE	0	0.004	-0.007	56.672	0.000	0.000	0.000	0.000	0.000	0.000
132	1	145	GLN	0	-0.059	-0.027	57.826	0.001	0.001	0.000	0.000	0.000	0.000
133	1	146	GLY	0	0.054	0.035	59.818	0.000	0.000	0.000	0.000	0.000	0.000
134	1	147	SER	0	-0.048	-0.037	60.367	-0.001	-0.001	0.000	0.000	0.000	0.000
135	1	148	ASN	0	0.002	0.016	56.321	-0.001	-0.001	0.000	0.000	0.000	0.000
136	1	149	PHE	0	0.036	-0.002	57.613	0.000	0.000	0.000	0.000	0.000	0.000
137	1	150	HIS	0	-0.016	-0.010	52.736	0.000	0.000	0.000	0.000	0.000	0.000
138	1	151	PHE	0	0.021	-0.009	54.057	0.000	0.000	0.000	0.000	0.000	0.000
139	1	152	PHE	0	-0.017	-0.031	47.687	-0.001	-0.001	0.000	0.000	0.000	0.000
140	1	153	ALA	0	0.028	0.006	52.088	0.001	0.001	0.000	0.000	0.000	0.000
141	1	154	VAL	0	-0.036	-0.021	47.743	-0.001	-0.001	0.000	0.000	0.000	0.000
142	1	155	GLY	0	0.011	-0.010	51.041	0.001	0.001	0.000	0.000	0.000	0.000
143	1	156	GLY	0	-0.001	0.000	52.732	-0.001	-0.001	0.000	0.000	0.000	0.000
144	1	157	GLU	-1	-0.838	-0.931	53.767	-0.030	-0.030	0.000	0.000	0.000	0.000
145	1	158	PRO	0	-0.023	-0.016	56.686	-0.001	-0.001	0.000	0.000	0.000	0.000
146	1	159	LEU	0	-0.021	0.005	57.245	0.000	0.000	0.000	0.000	0.000	0.000
147	1	160	GLU	-1	-0.837	-0.924	59.370	-0.024	-0.024	0.000	0.000	0.000	0.000
148	1	161	LEU	0	-0.060	-0.024	61.675	0.000	0.000	0.000	0.000	0.000	0.000
149	1	162	GLN	0	0.061	0.002	64.520	0.000	0.000	0.000	0.000	0.000	0.000
150	1	163	GLY	0	-0.033	-0.025	66.934	0.000	0.000	0.000	0.000	0.000	0.000
151	1	164	VAL	0	-0.038	-0.030	68.829	0.000	0.000	0.000	0.000	0.000	0.000
152	1	165	LEU	0	-0.049	-0.012	70.103	0.000	0.000	0.000	0.000	0.000	0.000
153	1	166	ALA	0	0.078	0.059	72.191	0.001	0.001	0.000	0.000	0.000	0.000
154	1	167	ASN	0	0.009	-0.023	74.131	0.000	0.000	0.000	0.000	0.000	0.000
155	1	168	TYR	0	-0.001	0.003	77.060	0.000	0.000	0.000	0.000	0.000	0.000
156	1	169	ARG	1	0.860	0.938	78.013	0.010	0.010	0.000	0.000	0.000	0.000
157	1	170	THR	0	0.052	0.031	75.369	0.000	0.000	0.000	0.000	0.000	0.000
158	1	171	LYS	1	0.826	0.910	78.408	0.011	0.011	0.000	0.000	0.000	0.000
159	1	172	TYR	0	0.062	0.023	72.228	0.000	0.000	0.000	0.000	0.000	0.000
160	1	173	PRO	0	-0.024	0.005	73.592	0.000	0.000	0.000	0.000	0.000	0.000
161	1	174	ALA	0	0.009	0.010	74.356	-0.001	-0.001	0.000	0.000	0.000	0.000
162	1	175	GLN	0	0.023	0.013	70.855	0.000	0.000	0.000	0.000	0.000	0.000
163	1	176	THR	0	-0.088	-0.038	69.847	-0.001	-0.001	0.000	0.000	0.000	0.000
164	1	177	VAL	0	0.027	0.034	68.745	0.000	0.000	0.000	0.000	0.000	0.000
165	1	178	THR	0	0.035	0.011	69.755	0.000	0.000	0.000	0.000	0.000	0.000
166	1	179	PRO	0	-0.016	-0.002	71.314	0.000	0.000	0.000	0.000	0.000	0.000
167	1	180	LYS	1	0.970	0.969	73.375	0.016	0.016	0.000	0.000	0.000	0.000
168	1	181	ASN	0	-0.023	-0.012	76.845	0.000	0.000	0.000	0.000	0.000	0.000
169	1	182	ALA	0	0.053	0.027	78.324	0.000	0.000	0.000	0.000	0.000	0.000
170	1	183	THR	0	0.027	0.025	79.290	0.000	0.000	0.000	0.000	0.000	0.000
171	1	184	VAL	0	0.064	-0.005	79.385	0.000	0.000	0.000	0.000	0.000	0.000
172	1	185	ASP	-1	-0.815	-0.909	77.698	-0.012	-0.012	0.000	0.000	0.000	0.000
173	1	186	SER	0	-0.064	0.005	75.050	-0.001	-0.001	0.000	0.000	0.000	0.000
174	1	187	GLN	0	0.035	0.010	73.947	0.000	0.000	0.000	0.000	0.000	0.000
175	1	188	GLN	0	-0.123	-0.043	73.088	0.000	0.000	0.000	0.000	0.000	0.000
176	1	189	MET	0	-0.013	0.002	68.841	-0.001	-0.001	0.000	0.000	0.000	0.000
177	1	190	ASN	0	0.043	-0.006	72.806	0.000	0.000	0.000	0.000	0.000	0.000
178	1	191	THR	0	0.048	-0.003	72.247	0.000	0.000	0.000	0.000	0.000	0.000
179	1	192	ASP	-1	-0.871	-0.902	73.303	-0.015	-0.015	0.000	0.000	0.000	0.000
180	1	193	HIS	1	0.657	0.820	71.507	0.015	0.015	0.000	0.000	0.000	0.000
181	1	194	LYS	1	0.890	0.974	67.129	0.018	0.018	0.000	0.000	0.000	0.000
182	1	195	ALA	0	-0.009	-0.017	67.384	0.000	0.000	0.000	0.000	0.000	0.000
183	1	196	VAL	0	-0.005	0.002	62.858	0.000	0.000	0.000	0.000	0.000	0.000
184	1	197	LEU	0	-0.006	0.030	59.713	0.000	0.000	0.000	0.000	0.000	0.000
185	1	198	ASP	-1	-0.852	-0.910	61.289	-0.026	-0.026	0.000	0.000	0.000	0.000
186	1	199	LYS	1	0.905	0.949	63.027	0.024	0.024	0.000	0.000	0.000	0.000
187	1	200	ASP	-1	-0.764	-0.891	58.778	-0.027	-0.027	0.000	0.000	0.000	0.000
188	1	201	ASN	0	-0.010	-0.020	61.784	0.001	0.001	0.000	0.000	0.000	0.000
189	1	202	ALA	0	-0.032	-0.008	63.710	0.001	0.001	0.000	0.000	0.000	0.000
190	1	203	TYR	0	-0.005	-0.046	64.622	0.001	0.001	0.000	0.000	0.000	0.000
191	1	204	PRO	0	0.052	0.000	64.696	-0.001	-0.001	0.000	0.000	0.000	0.000
192	1	205	VAL	0	-0.004	-0.077	61.509	0.000	0.000	0.000	0.000	0.000	0.000
193	1	206	GLU	-1	-0.911	-0.952	64.328	-0.016	-0.016	0.000	0.000	0.000	0.000
194	1	207	CYS	0	-0.071	-0.012	67.184	0.001	0.001	0.000	0.000	0.000	0.000
195	1	208	TRP	0	-0.015	-0.025	64.766	0.000	0.000	0.000	0.000	0.000	0.000
196	1	209	VAL	0	0.032	0.051	62.357	0.000	0.000	0.000	0.000	0.000	0.000
197	1	210	PRO	0	0.000	-0.003	58.623	0.000	0.000	0.000	0.000	0.000	0.000
198	1	211	ASP	-1	-0.754	-0.865	61.478	-0.019	-0.019	0.000	0.000	0.000	0.000
199	1	212	PRO	0	-0.018	-0.018	60.626	-0.001	-0.001	0.000	0.000	0.000	0.000
200	1	213	SER	0	-0.150	-0.123	61.438	0.000	0.000	0.000	0.000	0.000	0.000
201	1	214	LYS	1	0.974	0.978	62.515	0.021	0.021	0.000	0.000	0.000	0.000
202	1	215	ASN	0	0.004	0.058	57.656	-0.002	-0.002	0.000	0.000	0.000	0.000
203	1	216	GLU	-1	-0.863	-0.952	57.029	-0.025	-0.025	0.000	0.000	0.000	0.000
204	1	217	ASN	0	-0.031	-0.016	53.974	-0.002	-0.002	0.000	0.000	0.000	0.000
205	1	218	THR	0	0.003	-0.020	53.271	-0.002	-0.002	0.000	0.000	0.000	0.000
206	1	219	ARG	1	0.897	0.954	49.517	0.034	0.034	0.000	0.000	0.000	0.000
207	1	220	TYR	0	0.033	0.020	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
208	1	221	PHE	0	-0.017	-0.004	48.861	0.000	0.000	0.000	0.000	0.000	0.000
209	1	222	GLY	0	0.019	0.004	52.907	-0.001	-0.001	0.000	0.000	0.000	0.000
210	1	223	THR	0	-0.058	-0.037	53.040	0.001	0.001	0.000	0.000	0.000	0.000
211	1	224	TYR	0	-0.014	0.044	56.150	0.000	0.000	0.000	0.000	0.000	0.000
212	1	225	THR	0	0.022	0.010	57.021	0.001	0.001	0.000	0.000	0.000	0.000
213	1	226	GLY	0	0.019	-0.003	59.611	0.000	0.000	0.000	0.000	0.000	0.000
214	1	227	GLY	0	0.020	-0.051	62.839	0.001	0.001	0.000	0.000	0.000	0.000
215	1	228	GLU	-1	-0.946	-0.969	63.998	-0.010	-0.010	0.000	0.000	0.000	0.000
216	1	229	ASN	0	-0.018	-0.024	62.814	0.000	0.000	0.000	0.000	0.000	0.000
217	1	230	VAL	0	-0.012	0.069	58.510	0.001	0.001	0.000	0.000	0.000	0.000
218	1	231	PRO	0	0.000	0.009	55.317	-0.001	-0.001	0.000	0.000	0.000	0.000
219	1	232	PRO	0	0.038	0.015	53.920	0.000	0.000	0.000	0.000	0.000	0.000
220	1	233	VAL	0	-0.010	-0.019	48.863	0.000	0.000	0.000	0.000	0.000	0.000
221	1	234	LEU	0	-0.018	-0.011	48.094	-0.001	-0.001	0.000	0.000	0.000	0.000
222	1	235	HIS	0	0.002	0.006	43.036	0.000	0.000	0.000	0.000	0.000	0.000
223	1	236	ILE	0	-0.030	0.015	41.465	-0.001	-0.001	0.000	0.000	0.000	0.000
224	1	237	THR	0	-0.063	-0.064	36.826	0.001	0.001	0.000	0.000	0.000	0.000
225	1	238	ASN	0	0.050	0.040	33.077	0.003	0.003	0.000	0.000	0.000	0.000
226	1	239	THR	0	-0.026	-0.049	32.755	-0.004	-0.004	0.000	0.000	0.000	0.000
227	1	240	ALA	0	-0.023	0.014	35.383	-0.001	-0.001	0.000	0.000	0.000	0.000
228	1	241	THR	0	-0.019	-0.016	36.798	-0.003	-0.003	0.000	0.000	0.000	0.000
229	1	242	THR	0	0.003	0.016	39.411	0.003	0.003	0.000	0.000	0.000	0.000
230	1	243	VAL	0	0.003	0.006	41.026	-0.003	-0.003	0.000	0.000	0.000	0.000
231	1	244	LEU	0	0.003	-0.001	43.418	0.002	0.002	0.000	0.000	0.000	0.000
232	1	245	LEU	0	-0.063	-0.022	43.013	0.001	0.001	0.000	0.000	0.000	0.000
233	1	246	ASP	-1	-0.735	-0.859	46.269	-0.033	-0.033	0.000	0.000	0.000	0.000
234	1	247	GLU	-1	-0.943	-0.978	47.991	-0.029	-0.029	0.000	0.000	0.000	0.000
235	1	248	GLN	0	-0.028	-0.007	48.805	0.000	0.000	0.000	0.000	0.000	0.000
236	1	249	GLY	0	-0.039	-0.007	45.967	-0.002	-0.002	0.000	0.000	0.000	0.000
237	1	250	VAL	0	-0.139	-0.110	46.003	-0.004	-0.004	0.000	0.000	0.000	0.000
238	1	251	GLY	0	-0.040	-0.014	46.864	0.002	0.002	0.000	0.000	0.000	0.000
239	1	252	PRO	0	-0.047	-0.018	47.951	0.000	0.000	0.000	0.000	0.000	0.000
240	1	253	LEU	0	-0.004	0.010	49.319	-0.003	-0.003	0.000	0.000	0.000	0.000
241	1	254	CYS	0	-0.060	-0.027	49.776	0.002	0.002	0.000	0.000	0.000	0.000
242	1	255	LYS	1	0.886	0.951	52.450	0.030	0.030	0.000	0.000	0.000	0.000
243	1	256	ALA	0	0.014	0.027	55.880	0.000	0.000	0.000	0.000	0.000	0.000
244	1	257	ASP	-1	-0.834	-0.946	52.404	-0.044	-0.044	0.000	0.000	0.000	0.000
245	1	258	SER	0	-0.128	-0.062	52.931	0.000	0.000	0.000	0.000	0.000	0.000
246	1	259	LEU	0	0.031	0.023	47.441	0.000	0.000	0.000	0.000	0.000	0.000
247	1	260	TYR	0	-0.044	-0.023	51.519	0.000	0.000	0.000	0.000	0.000	0.000
248	1	261	VAL	0	0.019	0.005	49.539	0.000	0.000	0.000	0.000	0.000	0.000
249	1	262	SER	0	0.042	0.009	52.723	0.001	0.001	0.000	0.000	0.000	0.000
250	1	263	ALA	0	-0.032	-0.017	52.635	-0.001	-0.001	0.000	0.000	0.000	0.000
251	1	264	VAL	0	0.020	0.020	54.642	0.001	0.001	0.000	0.000	0.000	0.000
252	1	265	ASP	-1	-0.792	-0.874	52.603	-0.028	-0.028	0.000	0.000	0.000	0.000
253	1	266	ILE	0	0.008	0.032	55.648	0.000	0.000	0.000	0.000	0.000	0.000
254	1	267	CYS	0	-0.016	-0.023	54.604	0.000	0.000	0.000	0.000	0.000	0.000
255	1	268	GLY	0	0.016	0.010	56.381	0.001	0.001	0.000	0.000	0.000	0.000
256	1	269	LEU	0	-0.035	-0.036	59.639	-0.001	-0.001	0.000	0.000	0.000	0.000
257	1	270	PHE	0	-0.058	-0.021	61.107	0.000	0.000	0.000	0.000	0.000	0.000
258	1	271	THR	0	0.017	0.006	62.746	0.000	0.000	0.000	0.000	0.000	0.000
259	1	272	ASN	0	-0.034	-0.016	65.208	0.000	0.000	0.000	0.000	0.000	0.000
260	1	273	THR	0	-0.013	-0.036	66.864	0.000	0.000	0.000	0.000	0.000	0.000
261	1	274	SER	0	-0.053	-0.032	68.605	0.000	0.000	0.000	0.000	0.000	0.000
262	1	275	GLY	0	0.084	0.052	70.245	0.001	0.001	0.000	0.000	0.000	0.000
263	1	276	THR	0	-0.067	-0.012	70.069	0.000	0.000	0.000	0.000	0.000	0.000
264	1	277	GLN	0	0.013	-0.011	66.644	0.000	0.000	0.000	0.000	0.000	0.000
265	1	278	GLN	0	-0.052	-0.023	64.424	0.000	0.000	0.000	0.000	0.000	0.000
266	1	279	TRP	0	0.064	0.018	62.433	0.000	0.000	0.000	0.000	0.000	0.000
267	1	280	LYS	1	0.955	1.002	55.566	0.022	0.022	0.000	0.000	0.000	0.000
268	1	281	GLY	0	0.022	0.007	56.918	0.000	0.000	0.000	0.000	0.000	0.000
269	1	282	LEU	0	-0.073	-0.063	51.091	0.000	0.000	0.000	0.000	0.000	0.000
270	1	283	PRO	0	0.011	0.018	50.164	0.000	0.000	0.000	0.000	0.000	0.000
271	1	284	ARG	1	0.879	0.912	48.255	0.031	0.031	0.000	0.000	0.000	0.000
272	1	285	TYR	0	-0.059	-0.026	39.492	0.000	0.000	0.000	0.000	0.000	0.000
273	1	286	PHE	0	-0.022	-0.031	45.021	0.002	0.002	0.000	0.000	0.000	0.000
274	1	287	LYS	1	0.927	0.971	35.160	0.071	0.071	0.000	0.000	0.000	0.000
275	1	288	ILE	0	-0.013	0.001	41.896	0.000	0.000	0.000	0.000	0.000	0.000
276	1	289	THR	0	-0.032	-0.006	38.082	-0.003	-0.003	0.000	0.000	0.000	0.000
277	1	290	LEU	0	-0.020	-0.001	41.101	0.003	0.003	0.000	0.000	0.000	0.000
278	1	291	ARG	1	0.843	0.885	40.754	0.050	0.050	0.000	0.000	0.000	0.000
279	1	292	LYS	1	0.859	0.934	42.271	0.071	0.071	0.000	0.000	0.000	0.000
280	1	293	ARG	1	0.865	0.941	44.040	0.046	0.046	0.000	0.000	0.000	0.000
281	1	294	SER	0	0.068	0.023	46.284	0.001	0.001	0.000	0.000	0.000	0.000
282	1	295	VAL	0	-0.021	-0.009	48.380	0.002	0.002	0.000	0.000	0.000	0.000
283	1	296	LYS	1	0.919	0.945	51.979	0.039	0.039	0.000	0.000	0.000	0.000
284	1	297	ASN	0	-0.033	-0.032	55.136	-0.002	-0.002	0.000	0.000	0.000	0.000
285	1	298	PRO	0	0.018	0.030	57.047	0.001	0.001	0.000	0.000	0.000	0.000
286	1	299	TYR	0	0.022	0.009	59.034	0.001	0.001	0.000	0.000	0.000	0.000
287	1	300	PRO	0	-0.021	-0.010	61.449	0.000	0.000	0.000	0.000	0.000	0.000
288	1	301	ILE	0	0.021	0.021	63.182	0.000	0.000	0.000	0.000	0.000	0.000
289	1	302	SER	0	0.001	-0.020	66.433	0.000	0.000	0.000	0.000	0.000	0.000
290	1	303	PHE	0	0.012	0.020	69.156	0.000	0.000	0.000	0.000	0.000	0.000
291	1	304	LEU	0	-0.007	0.005	71.779	0.000	0.000	0.000	0.000	0.000	0.000
292	1	305	LEU	0	-0.017	-0.011	70.908	-0.001	-0.001	0.000	0.000	0.000	0.000
293	1	306	SER	0	0.020	-0.023	67.777	-0.001	-0.001	0.000	0.000	0.000	0.000
294	1	307	ASP	-1	-0.945	-0.973	69.984	-0.019	-0.019	0.000	0.000	0.000	0.000
295	1	308	LEU	0	-0.006	-0.004	66.308	-0.001	-0.001	0.000	0.000	0.000	0.000
296	1	309	ILE	0	-0.018	0.002	69.692	0.001	0.001	0.000	0.000	0.000	0.000
297	1	310	ASN	0	0.051	0.023	71.326	0.001	0.001	0.000	0.000	0.000	0.000
298	1	311	ARG	1	1.010	1.007	74.124	0.015	0.015	0.000	0.000	0.000	0.000
299	1	312	ARG	1	0.961	1.020	73.150	0.019	0.019	0.000	0.000	0.000	0.000
300	1	313	THR	0	-0.004	-0.048	75.692	0.000	0.000	0.000	0.000	0.000	0.000
301	1	314	GLN	0	-0.032	0.017	77.418	0.000	0.000	0.000	0.000	0.000	0.000
302	1	315	ARG	1	0.957	0.968	79.985	0.015	0.015	0.000	0.000	0.000	0.000
303	1	316	VAL	0	-0.060	-0.045	83.351	0.000	0.000	0.000	0.000	0.000	0.000
304	1	317	ASP	-1	-0.929	-0.941	86.246	-0.013	-0.013	0.000	0.000	0.000	0.000
305	1	318	GLY	0	-0.039	-0.044	89.526	0.000	0.000	0.000	0.000	0.000	0.000
306	1	319	GLN	0	0.016	0.018	91.894	0.000	0.000	0.000	0.000	0.000	0.000
307	1	320	PRO	0	0.048	0.050	92.930	0.000	0.000	0.000	0.000	0.000	0.000
308	1	321	MET	0	0.039	0.040	91.822	0.000	0.000	0.000	0.000	0.000	0.000
309	1	322	ILE	0	0.002	-0.021	90.525	0.000	0.000	0.000	0.000	0.000	0.000
310	1	323	GLY	0	0.020	0.021	94.156	0.000	0.000	0.000	0.000	0.000	0.000
311	1	324	MET	0	0.009	-0.026	95.989	0.000	0.000	0.000	0.000	0.000	0.000
312	1	325	SER	0	-0.016	-0.003	98.055	0.000	0.000	0.000	0.000	0.000	0.000
313	1	326	SER	0	-0.070	-0.017	95.516	0.000	0.000	0.000	0.000	0.000	0.000
314	1	327	GLN	0	0.009	-0.021	96.775	0.000	0.000	0.000	0.000	0.000	0.000
315	1	328	VAL	0	-0.045	-0.017	94.011	0.000	0.000	0.000	0.000	0.000	0.000
316	1	329	GLU	-1	-0.916	-0.973	97.245	-0.010	-0.010	0.000	0.000	0.000	0.000
317	1	330	GLU	-1	-0.907	-0.929	98.726	-0.010	-0.010	0.000	0.000	0.000	0.000
318	1	331	VAL	0	-0.036	-0.016	93.733	0.000	0.000	0.000	0.000	0.000	0.000
319	1	332	ARG	1	0.866	0.927	95.940	0.010	0.010	0.000	0.000	0.000	0.000
320	1	333	VAL	0	0.002	-0.010	91.599	0.000	0.000	0.000	0.000	0.000	0.000
321	1	334	TYR	0	-0.030	-0.008	93.153	0.000	0.000	0.000	0.000	0.000	0.000
322	1	335	GLU	-1	-0.951	-0.993	88.865	-0.012	-0.012	0.000	0.000	0.000	0.000
323	1	336	ASP	-1	-0.913	-0.925	91.443	-0.011	-0.011	0.000	0.000	0.000	0.000
324	1	337	THR	0	-0.110	-0.066	92.813	0.000	0.000	0.000	0.000	0.000	0.000
325	1	338	GLU	-1	-0.825	-0.895	96.417	-0.009	-0.009	0.000	0.000	0.000	0.000
326	1	339	GLU	-1	-0.976	-0.990	99.931	-0.009	-0.009	0.000	0.000	0.000	0.000
327	1	340	LEU	0	-0.026	-0.026	103.129	0.000	0.000	0.000	0.000	0.000	0.000
328	1	341	PRO	0	0.010	0.011	103.892	0.000	0.000	0.000	0.000	0.000	0.000
329	1	342	GLY	0	-0.018	-0.011	106.811	0.000	0.000	0.000	0.000	0.000	0.000
330	1	343	ASP	-1	-0.842	-0.937	109.299	-0.008	-0.008	0.000	0.000	0.000	0.000
331	1	344	PRO	0	-0.068	-0.008	106.400	0.000	0.000	0.000	0.000	0.000	0.000
332	1	345	ASP	-1	-0.881	-0.970	106.378	-0.009	-0.009	0.000	0.000	0.000	0.000
333	1	346	MET	0	-0.139	-0.050	104.549	0.000	0.000	0.000	0.000	0.000	0.000
334	1	347	ILE	0	-0.023	-0.005	103.561	0.000	0.000	0.000	0.000	0.000	0.000
335	1	348	ARG	1	0.875	0.917	100.116	0.009	0.009	0.000	0.000	0.000	0.000
336	1	349	TYR	0	-0.004	-0.006	99.047	0.000	0.000	0.000	0.000	0.000	0.000
337	1	350	ILE	0	-0.032	-0.028	95.483	0.000	0.000	0.000	0.000	0.000	0.000
338	1	351	ASP	-1	-0.803	-0.886	98.582	-0.008	-0.008	0.000	0.000	0.000	0.000
339	1	352	GLU	-1	-0.979	-0.987	97.265	-0.008	-0.008	0.000	0.000	0.000	0.000
340	1	353	PHE	0	-0.133	-0.082	95.414	0.000	0.000	0.000	0.000	0.000	0.000
341	1	354	GLY	0	-0.005	0.021	95.934	0.000	0.000	0.000	0.000	0.000	0.000
342	1	355	GLN	0	-0.003	-0.010	95.932	0.000	0.000	0.000	0.000	0.000	0.000
343	1	356	THR	0	-0.032	-0.011	99.517	0.000	0.000	0.000	0.000	0.000	0.000
344	1	357	THR	0	0.044	0.014	102.935	0.000	0.000	0.000	0.000	0.000	0.000
345	1	358	THR	0	-0.088	-0.051	104.989	0.000	0.000	0.000	0.000	0.000	0.000
346	1	359	ARG	1	0.960	0.954	108.004	0.008	0.008	0.000	0.000	0.000	0.000
347	1	360	MET	0	-0.025	0.010	110.656	0.000	0.000	0.000	0.000	0.000	0.000
348	1	361	GLN	0	0.045	0.046	108.060	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)