FMO DATABASE

FMODB ID: 7J82K

Calculation Name: 3HSL-X-Xray312

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3HSL

Chain ID: X

ChEMBL ID:
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UniProt ID: Q77ZG5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	291
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3755536.456764
FMO2-HF: Nuclear repulsion	3648150.659771
FMO2-HF: Total energy	-107385.796994
FMO2-MP2: Total energy	-107704.009447

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(X:3:ACE )

Summations of interaction energy for fragment #1(X:3:ACE )

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.
1.373	2.344	0.647	-0.794	-0.824	-0.002

Interaction energy analysis for fragmet #1(X:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.020

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	X	5	PHE	0	-0.022	-0.028	3.841	1.399	2.224	-0.005	-0.371	-0.450	-0.001
4	X	6	HIS	0	0.054	0.035	6.649	0.195	0.195	0.000	0.000	0.000	0.000
5	X	7	TYR	0	0.037	0.000	9.383	0.113	0.113	0.000	0.000	0.000	0.000
6	X	8	GLY	0	0.011	0.001	12.325	0.051	0.051	0.000	0.000	0.000	0.000
7	X	9	VAL	0	-0.021	0.001	13.881	-0.003	-0.003	0.000	0.000	0.000	0.000
8	X	10	ARG	1	0.993	0.993	17.527	0.090	0.090	0.000	0.000	0.000	0.000
9	X	11	VAL	0	-0.011	-0.022	19.964	-0.001	-0.001	0.000	0.000	0.000	0.000
10	X	12	ASP	-1	-0.855	-0.925	22.638	-0.041	-0.041	0.000	0.000	0.000	0.000
11	X	13	VAL	0	0.081	0.010	24.862	0.005	0.005	0.000	0.000	0.000	0.000
12	X	14	THR	0	0.035	0.036	27.486	0.006	0.006	0.000	0.000	0.000	0.000
13	X	15	LEU	0	-0.042	-0.027	29.235	0.005	0.005	0.000	0.000	0.000	0.000
14	X	16	LEU	0	0.013	-0.004	25.876	0.003	0.003	0.000	0.000	0.000	0.000
15	X	17	SER	0	-0.001	-0.010	30.362	0.006	0.006	0.000	0.000	0.000	0.000
16	X	18	LYS	1	0.873	0.956	32.920	0.033	0.033	0.000	0.000	0.000	0.000
17	X	19	ILE	0	0.014	0.010	31.942	0.002	0.002	0.000	0.000	0.000	0.000
18	X	20	ARG	1	0.924	0.990	32.822	-0.005	-0.005	0.000	0.000	0.000	0.000
19	X	21	ARG	1	0.913	0.949	34.146	0.006	0.006	0.000	0.000	0.000	0.000
20	X	22	VAL	0	0.014	0.005	35.035	0.002	0.002	0.000	0.000	0.000	0.000
21	X	23	ASN	0	0.018	0.016	30.216	0.001	0.001	0.000	0.000	0.000	0.000
22	X	24	GLU	-1	-0.903	-0.965	33.524	0.017	0.017	0.000	0.000	0.000	0.000
23	X	25	HIS	0	-0.091	-0.038	35.771	0.003	0.003	0.000	0.000	0.000	0.000
24	X	26	ILE	0	0.010	0.000	32.175	0.001	0.001	0.000	0.000	0.000	0.000
25	X	27	LYS	1	0.891	0.955	32.624	-0.016	-0.016	0.000	0.000	0.000	0.000
26	X	28	SER	0	-0.056	-0.030	32.615	0.003	0.003	0.000	0.000	0.000	0.000
27	X	29	ALA	0	0.039	0.020	34.092	0.003	0.003	0.000	0.000	0.000	0.000
28	X	30	THR	0	0.053	0.040	29.719	0.002	0.002	0.000	0.000	0.000	0.000
29	X	31	LYS	1	1.009	1.026	28.953	-0.043	-0.043	0.000	0.000	0.000	0.000
30	X	32	THR	0	-0.027	-0.023	27.834	0.006	0.006	0.000	0.000	0.000	0.000
31	X	33	GLY	0	0.011	-0.002	27.846	0.000	0.000	0.000	0.000	0.000	0.000
32	X	34	VAL	0	-0.062	-0.028	22.758	0.009	0.009	0.000	0.000	0.000	0.000
33	X	35	VAL	0	-0.005	-0.011	21.516	-0.006	-0.006	0.000	0.000	0.000	0.000
34	X	36	GLN	0	-0.022	-0.023	21.324	-0.001	-0.001	0.000	0.000	0.000	0.000
35	X	37	VAL	0	0.009	0.003	18.722	0.000	0.000	0.000	0.000	0.000	0.000
36	X	38	HIS	0	-0.040	-0.033	20.107	-0.012	-0.012	0.000	0.000	0.000	0.000
37	X	39	GLY	0	0.064	0.050	22.443	0.005	0.005	0.000	0.000	0.000	0.000
38	X	40	SER	0	0.069	0.026	22.781	-0.012	-0.012	0.000	0.000	0.000	0.000
39	X	41	ALA	0	0.056	0.028	19.228	0.002	0.002	0.000	0.000	0.000	0.000
40	X	42	CYS	0	-0.034	-0.012	20.670	-0.012	-0.012	0.000	0.000	0.000	0.000
41	X	43	THR	0	0.024	-0.015	23.238	0.003	0.003	0.000	0.000	0.000	0.000
42	X	44	PRO	0	-0.031	0.039	20.599	0.011	0.011	0.000	0.000	0.000	0.000
43	X	45	THR	0	-0.028	-0.047	23.672	0.010	0.010	0.000	0.000	0.000	0.000
44	X	46	LEU	0	0.007	0.020	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
45	X	47	SER	0	0.017	0.007	24.809	0.001	0.001	0.000	0.000	0.000	0.000
46	X	48	VAL	0	-0.018	0.009	25.400	0.003	0.003	0.000	0.000	0.000	0.000
47	X	49	LEU	0	-0.007	-0.002	27.332	-0.002	-0.002	0.000	0.000	0.000	0.000
48	X	50	SER	0	-0.008	-0.027	28.670	0.005	0.005	0.000	0.000	0.000	0.000
49	X	51	SER	0	0.025	0.041	30.897	-0.003	-0.003	0.000	0.000	0.000	0.000
50	X	52	VAL	0	-0.011	-0.013	33.748	0.001	0.001	0.000	0.000	0.000	0.000
51	X	53	GLY	0	0.009	0.038	37.207	-0.002	-0.002	0.000	0.000	0.000	0.000
52	X	54	THR	0	0.013	-0.001	38.234	0.000	0.000	0.000	0.000	0.000	0.000
53	X	55	ALA	0	0.016	0.021	38.441	0.001	0.001	0.000	0.000	0.000	0.000
54	X	56	GLY	0	0.046	0.026	37.826	-0.003	-0.003	0.000	0.000	0.000	0.000
55	X	57	VAL	0	-0.033	-0.016	32.106	0.003	0.003	0.000	0.000	0.000	0.000
56	X	58	LEU	0	-0.007	0.003	32.556	-0.003	-0.003	0.000	0.000	0.000	0.000
57	X	59	GLY	0	0.058	0.017	31.501	0.001	0.001	0.000	0.000	0.000	0.000
58	X	60	LEU	0	-0.029	-0.001	30.585	-0.002	-0.002	0.000	0.000	0.000	0.000
59	X	61	ARG	1	0.837	0.898	29.458	0.019	0.019	0.000	0.000	0.000	0.000
60	X	62	ILE	0	-0.029	-0.024	28.298	0.001	0.001	0.000	0.000	0.000	0.000
61	X	63	LYS	1	0.810	0.913	27.843	0.034	0.034	0.000	0.000	0.000	0.000
62	X	64	ASN	0	0.027	-0.003	27.885	-0.002	-0.002	0.000	0.000	0.000	0.000
63	X	65	ALA	0	0.061	0.037	26.667	0.001	0.001	0.000	0.000	0.000	0.000
64	X	66	LEU	0	-0.064	-0.029	20.738	0.003	0.003	0.000	0.000	0.000	0.000
65	X	67	THR	0	0.002	0.006	21.931	0.001	0.001	0.000	0.000	0.000	0.000
66	X	68	PRO	0	0.010	0.025	18.402	-0.001	-0.001	0.000	0.000	0.000	0.000
67	X	69	LEU	0	-0.032	-0.016	14.064	0.010	0.010	0.000	0.000	0.000	0.000
68	X	70	VAL	0	0.005	-0.009	16.175	-0.031	-0.031	0.000	0.000	0.000	0.000
69	X	71	GLY	0	0.012	0.004	14.535	-0.020	-0.020	0.000	0.000	0.000	0.000
70	X	72	HIS	0	-0.060	-0.013	12.818	-0.080	-0.080	0.000	0.000	0.000	0.000
71	X	73	THR	0	0.005	-0.008	10.249	0.083	0.083	0.000	0.000	0.000	0.000
72	X	74	GLU	-1	-0.928	-0.951	13.217	-0.264	-0.264	0.000	0.000	0.000	0.000
73	X	75	GLY	0	0.084	0.031	15.636	0.025	0.025	0.000	0.000	0.000	0.000
74	X	76	SER	0	-0.119	-0.051	19.081	0.017	0.017	0.000	0.000	0.000	0.000
75	X	77	GLY	0	0.015	0.014	21.504	0.018	0.018	0.000	0.000	0.000	0.000
76	X	78	ASP	-1	-0.935	-0.986	22.166	-0.106	-0.106	0.000	0.000	0.000	0.000
77	X	79	VAL	0	0.009	0.010	17.399	-0.019	-0.019	0.000	0.000	0.000	0.000
78	X	80	SER	0	-0.062	-0.035	18.286	0.026	0.026	0.000	0.000	0.000	0.000
79	X	81	PHE	0	0.009	0.021	13.241	0.017	0.017	0.000	0.000	0.000	0.000
80	X	82	SER	0	0.019	-0.010	17.796	0.008	0.008	0.000	0.000	0.000	0.000
81	X	83	PHE	0	0.070	0.029	17.423	0.016	0.016	0.000	0.000	0.000	0.000
82	X	84	ARG	1	0.985	1.011	19.524	-0.102	-0.102	0.000	0.000	0.000	0.000
83	X	85	ASN	0	-0.116	-0.056	21.198	0.001	0.001	0.000	0.000	0.000	0.000
84	X	86	THR	0	0.065	0.029	22.981	0.002	0.002	0.000	0.000	0.000	0.000
85	X	87	SER	0	-0.022	0.000	19.522	0.007	0.007	0.000	0.000	0.000	0.000
86	X	88	VAL	0	0.074	0.021	21.474	-0.006	-0.006	0.000	0.000	0.000	0.000
87	X	89	GLY	0	0.000	0.010	22.296	0.014	0.014	0.000	0.000	0.000	0.000
88	X	90	SER	0	-0.040	-0.027	21.180	0.001	0.001	0.000	0.000	0.000	0.000
89	X	91	GLY	0	0.031	0.026	23.622	-0.010	-0.010	0.000	0.000	0.000	0.000
90	X	92	PHE	0	0.011	-0.012	20.068	0.001	0.001	0.000	0.000	0.000	0.000
91	X	93	THR	0	-0.037	-0.014	23.365	0.002	0.002	0.000	0.000	0.000	0.000
92	X	94	HIS	0	0.056	0.038	17.459	-0.020	-0.020	0.000	0.000	0.000	0.000
93	X	95	THR	0	0.042	0.011	22.799	-0.005	-0.005	0.000	0.000	0.000	0.000
94	X	96	ARG	1	0.851	0.932	26.024	-0.042	-0.042	0.000	0.000	0.000	0.000
95	X	97	GLU	-1	-0.800	-0.892	23.569	0.039	0.039	0.000	0.000	0.000	0.000
96	X	98	LEU	0	-0.038	-0.018	21.175	-0.005	-0.005	0.000	0.000	0.000	0.000
97	X	99	PHE	0	-0.013	-0.006	25.141	-0.006	-0.006	0.000	0.000	0.000	0.000
98	X	100	GLY	0	0.004	0.007	27.942	0.001	0.001	0.000	0.000	0.000	0.000
99	X	101	ALA	0	-0.027	-0.025	29.639	-0.003	-0.003	0.000	0.000	0.000	0.000
100	X	102	ASN	0	-0.009	0.015	30.930	-0.005	-0.005	0.000	0.000	0.000	0.000
101	X	103	VAL	0	0.004	0.004	25.358	0.004	0.004	0.000	0.000	0.000	0.000
102	X	104	LEU	0	-0.034	-0.005	26.167	-0.004	-0.004	0.000	0.000	0.000	0.000
103	X	105	ASP	-1	-0.883	-0.939	22.749	-0.041	-0.041	0.000	0.000	0.000	0.000
104	X	106	ALA	0	-0.014	-0.027	20.841	0.011	0.011	0.000	0.000	0.000	0.000
105	X	107	GLY	0	-0.010	0.007	17.610	-0.017	-0.017	0.000	0.000	0.000	0.000
106	X	108	ILE	0	-0.029	-0.015	15.391	0.028	0.028	0.000	0.000	0.000	0.000
107	X	109	ALA	0	-0.030	-0.020	10.696	-0.037	-0.037	0.000	0.000	0.000	0.000
108	X	110	PHE	0	0.014	0.002	10.972	0.096	0.096	0.000	0.000	0.000	0.000
109	X	111	TYR	0	-0.015	-0.007	5.001	-0.168	-0.168	0.000	0.000	0.000	0.000
110	X	112	ARG	1	0.831	0.954	4.540	1.440	1.502	0.000	-0.014	-0.047	0.000
111	X	113	NME	0	0.045	0.036	2.525	-1.077	-0.993	0.652	-0.409	-0.327	-0.001
112	X	122	ACE	0	0.079	-0.023	8.884	-0.002	-0.002	0.000	0.000	0.000	0.000
113	X	123	PRO	0	-0.082	-0.051	9.469	0.001	0.001	0.000	0.000	0.000	0.000
114	X	124	GLN	0	0.058	0.030	8.755	0.136	0.136	0.000	0.000	0.000	0.000
115	X	125	PHE	0	-0.011	0.025	7.351	0.082	0.082	0.000	0.000	0.000	0.000
116	X	126	VAL	0	0.019	0.017	10.395	-0.098	-0.098	0.000	0.000	0.000	0.000
117	X	127	ARG	1	0.900	0.952	10.130	0.050	0.050	0.000	0.000	0.000	0.000
118	X	128	THR	0	0.003	0.003	12.865	-0.052	-0.052	0.000	0.000	0.000	0.000
119	X	129	THR	0	-0.055	-0.023	15.033	0.029	0.029	0.000	0.000	0.000	0.000
120	X	130	ILE	0	-0.010	-0.003	17.416	-0.018	-0.018	0.000	0.000	0.000	0.000
121	X	131	SER	0	0.030	0.016	21.159	0.011	0.011	0.000	0.000	0.000	0.000
122	X	132	TYR	0	-0.063	-0.071	23.326	-0.004	-0.004	0.000	0.000	0.000	0.000
123	X	133	GLY	0	0.070	0.015	26.888	-0.003	-0.003	0.000	0.000	0.000	0.000
124	X	134	ASP	-1	-0.849	-0.885	29.274	0.023	0.023	0.000	0.000	0.000	0.000
125	X	135	ASN	0	0.007	0.008	26.535	0.003	0.003	0.000	0.000	0.000	0.000
126	X	136	LEU	0	-0.117	-0.064	26.190	-0.001	-0.001	0.000	0.000	0.000	0.000
127	X	137	THR	0	0.004	-0.012	24.986	0.009	0.009	0.000	0.000	0.000	0.000
128	X	138	SER	0	-0.039	-0.024	20.508	-0.004	-0.004	0.000	0.000	0.000	0.000
129	X	139	THR	0	0.016	0.008	19.651	0.012	0.012	0.000	0.000	0.000	0.000
130	X	140	VAL	0	-0.029	-0.019	13.442	-0.009	-0.009	0.000	0.000	0.000	0.000
131	X	141	HIS	0	-0.020	-0.001	16.058	0.035	0.035	0.000	0.000	0.000	0.000
132	X	142	LYS	1	0.950	0.960	8.355	-0.564	-0.564	0.000	0.000	0.000	0.000
133	X	143	SER	0	-0.028	-0.014	13.181	0.003	0.003	0.000	0.000	0.000	0.000
134	X	144	VAL	0	0.044	0.013	12.856	0.028	0.028	0.000	0.000	0.000	0.000
135	X	145	VAL	0	-0.076	-0.027	13.337	-0.033	-0.033	0.000	0.000	0.000	0.000
136	X	146	ASP	-1	-0.896	-0.966	15.327	0.091	0.091	0.000	0.000	0.000	0.000
137	X	147	GLN	0	-0.036	-0.013	17.980	0.004	0.004	0.000	0.000	0.000	0.000
138	X	148	LYS	1	0.996	0.991	18.302	-0.029	-0.029	0.000	0.000	0.000	0.000
139	X	149	GLY	0	-0.011	0.003	20.676	-0.008	-0.008	0.000	0.000	0.000	0.000
140	X	150	ILE	0	-0.032	-0.004	24.032	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	151	LEU	0	0.025	0.005	24.418	-0.005	-0.005	0.000	0.000	0.000	0.000
142	X	152	PRO	0	0.066	0.052	24.170	0.005	0.005	0.000	0.000	0.000	0.000
143	X	153	PHE	0	-0.056	-0.049	27.081	-0.005	-0.005	0.000	0.000	0.000	0.000
144	X	154	HIS	0	0.024	-0.002	30.626	0.001	0.001	0.000	0.000	0.000	0.000
145	X	155	ASP	-1	-0.785	-0.879	31.249	-0.034	-0.034	0.000	0.000	0.000	0.000
146	X	156	ARG	1	0.951	0.961	29.564	0.036	0.036	0.000	0.000	0.000	0.000
147	X	157	MET	0	-0.040	-0.028	34.593	0.003	0.003	0.000	0.000	0.000	0.000
148	X	158	GLU	-1	-0.869	-0.922	37.120	-0.031	-0.031	0.000	0.000	0.000	0.000
149	X	159	ALA	0	-0.014	0.005	39.703	0.001	0.001	0.000	0.000	0.000	0.000
150	X	160	GLY	0	0.015	0.010	42.291	0.001	0.001	0.000	0.000	0.000	0.000
151	X	161	GLY	0	0.014	-0.010	44.878	0.001	0.001	0.000	0.000	0.000	0.000
152	X	162	ARG	1	0.888	0.930	46.875	0.016	0.016	0.000	0.000	0.000	0.000
153	X	163	THR	0	-0.034	-0.002	45.606	0.001	0.001	0.000	0.000	0.000	0.000
154	X	164	THR	0	0.040	0.044	48.420	0.000	0.000	0.000	0.000	0.000	0.000
155	X	165	ARG	1	0.900	0.965	46.859	0.016	0.016	0.000	0.000	0.000	0.000
156	X	166	LEU	0	0.008	0.008	49.388	0.000	0.000	0.000	0.000	0.000	0.000
157	X	167	LEU	0	-0.031	-0.020	48.608	0.000	0.000	0.000	0.000	0.000	0.000
158	X	168	LEU	0	0.020	0.013	50.783	0.000	0.000	0.000	0.000	0.000	0.000
159	X	169	CYS	0	-0.113	-0.055	52.160	0.000	0.000	0.000	0.000	0.000	0.000
160	X	170	GLY	0	0.034	0.009	52.808	0.001	0.001	0.000	0.000	0.000	0.000
161	X	171	LYS	1	0.934	0.956	53.827	0.004	0.004	0.000	0.000	0.000	0.000
162	X	172	THR	0	-0.016	-0.046	55.864	0.001	0.001	0.000	0.000	0.000	0.000
163	X	173	GLY	0	0.038	0.028	52.359	0.001	0.001	0.000	0.000	0.000	0.000
164	X	174	ALA	0	-0.013	-0.016	52.418	0.001	0.001	0.000	0.000	0.000	0.000
165	X	175	PHE	0	0.003	-0.009	53.688	0.001	0.001	0.000	0.000	0.000	0.000
166	X	176	LEU	0	0.006	0.007	51.563	0.001	0.001	0.000	0.000	0.000	0.000
167	X	177	LEU	0	0.041	0.020	48.282	0.001	0.001	0.000	0.000	0.000	0.000
168	X	178	LYS	1	0.855	0.935	52.030	-0.002	-0.002	0.000	0.000	0.000	0.000
169	X	179	TRP	0	-0.002	-0.006	54.774	0.001	0.001	0.000	0.000	0.000	0.000
170	X	180	LEU	0	0.055	0.025	49.705	0.001	0.001	0.000	0.000	0.000	0.000
171	X	181	ARG	1	0.929	0.960	47.985	-0.007	-0.007	0.000	0.000	0.000	0.000
172	X	182	GLN	0	-0.068	-0.019	52.114	0.001	0.001	0.000	0.000	0.000	0.000
173	X	183	GLN	0	0.025	0.015	54.073	0.000	0.000	0.000	0.000	0.000	0.000
174	X	184	LYS	1	0.901	0.964	45.747	-0.013	-0.013	0.000	0.000	0.000	0.000
175	X	185	THR	0	-0.024	-0.010	51.422	0.000	0.000	0.000	0.000	0.000	0.000
176	X	186	LYS	1	0.899	0.937	49.984	-0.014	-0.014	0.000	0.000	0.000	0.000
177	X	187	GLU	-1	-0.840	-0.912	46.804	0.019	0.019	0.000	0.000	0.000	0.000
178	X	188	ASP	-1	-0.749	-0.832	45.440	0.010	0.010	0.000	0.000	0.000	0.000
179	X	189	GLN	0	-0.014	-0.013	47.926	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	190	THR	0	0.002	0.004	48.228	0.000	0.000	0.000	0.000	0.000	0.000
181	X	191	VAL	0	-0.049	-0.029	49.231	0.000	0.000	0.000	0.000	0.000	0.000
182	X	192	THR	0	-0.011	-0.022	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
183	X	193	VAL	0	-0.044	-0.026	49.393	0.000	0.000	0.000	0.000	0.000	0.000
184	X	194	SER	0	0.010	0.002	52.115	0.000	0.000	0.000	0.000	0.000	0.000
185	X	195	VAL	0	-0.030	-0.028	52.706	0.000	0.000	0.000	0.000	0.000	0.000
186	X	196	SER	0	0.019	0.020	55.627	0.000	0.000	0.000	0.000	0.000	0.000
187	X	197	GLU	-1	-0.948	-0.995	58.076	-0.009	-0.009	0.000	0.000	0.000	0.000
188	X	198	THR	0	-0.028	-0.006	59.528	0.000	0.000	0.000	0.000	0.000	0.000
189	X	199	LEU	0	-0.006	0.005	62.785	0.000	0.000	0.000	0.000	0.000	0.000
190	X	200	SER	0	0.041	0.022	60.006	0.000	0.000	0.000	0.000	0.000	0.000
191	X	201	ILE	0	-0.007	-0.020	59.654	0.000	0.000	0.000	0.000	0.000	0.000
192	X	202	VAL	0	-0.006	0.008	53.540	0.000	0.000	0.000	0.000	0.000	0.000
193	X	203	THR	0	-0.076	-0.028	56.454	0.001	0.001	0.000	0.000	0.000	0.000
194	X	204	PHE	0	-0.008	-0.019	50.540	0.000	0.000	0.000	0.000	0.000	0.000
195	X	205	SER	0	0.000	0.006	54.883	0.001	0.001	0.000	0.000	0.000	0.000
196	X	206	LEU	0	0.060	0.012	52.463	0.000	0.000	0.000	0.000	0.000	0.000
197	X	207	GLY	0	0.045	0.044	55.652	0.000	0.000	0.000	0.000	0.000	0.000
198	X	208	GLY	0	0.014	0.005	57.539	0.000	0.000	0.000	0.000	0.000	0.000
199	X	209	VAL	0	-0.034	-0.007	58.525	0.000	0.000	0.000	0.000	0.000	0.000
200	X	210	SER	0	0.027	-0.005	58.871	0.000	0.000	0.000	0.000	0.000	0.000
201	X	211	LYS	1	0.859	0.940	57.118	-0.001	-0.001	0.000	0.000	0.000	0.000
202	X	212	ILE	0	0.046	0.024	58.408	0.000	0.000	0.000	0.000	0.000	0.000
203	X	213	ILE	0	-0.073	-0.045	55.603	0.000	0.000	0.000	0.000	0.000	0.000
204	X	214	ASP	-1	-0.871	-0.923	59.134	-0.004	-0.004	0.000	0.000	0.000	0.000
205	X	215	PHE	0	-0.038	-0.024	57.041	0.000	0.000	0.000	0.000	0.000	0.000
206	X	216	LYS	1	0.863	0.918	59.277	0.010	0.010	0.000	0.000	0.000	0.000
207	X	217	PRO	0	0.055	0.012	57.864	-0.001	-0.001	0.000	0.000	0.000	0.000
208	X	218	GLU	-1	-0.893	-0.952	55.849	-0.011	-0.011	0.000	0.000	0.000	0.000
209	X	219	THR	0	0.028	0.029	57.649	0.000	0.000	0.000	0.000	0.000	0.000
210	X	220	LYS	1	0.814	0.919	55.252	0.013	0.013	0.000	0.000	0.000	0.000
211	X	221	PRO	0	0.063	0.018	54.287	0.000	0.000	0.000	0.000	0.000	0.000
212	X	222	VAL	0	-0.015	0.004	51.016	-0.001	-0.001	0.000	0.000	0.000	0.000
213	X	223	SER	0	0.006	-0.007	46.378	0.000	0.000	0.000	0.000	0.000	0.000
214	X	224	GLY	0	0.016	0.024	44.903	0.000	0.000	0.000	0.000	0.000	0.000
215	X	225	TRP	0	-0.034	-0.062	43.336	0.002	0.002	0.000	0.000	0.000	0.000
216	X	226	ASP	-1	-0.932	-0.954	46.287	-0.020	-0.020	0.000	0.000	0.000	0.000
217	X	227	GLY	0	0.019	0.006	48.887	0.000	0.000	0.000	0.000	0.000	0.000
218	X	228	LEU	0	0.047	0.011	50.047	0.001	0.001	0.000	0.000	0.000	0.000
219	X	229	LYS	1	0.828	0.933	45.820	0.017	0.017	0.000	0.000	0.000	0.000
220	X	230	GLY	0	0.081	0.049	52.763	-0.001	-0.001	0.000	0.000	0.000	0.000
221	X	231	LYS	1	0.974	0.983	48.526	0.012	0.012	0.000	0.000	0.000	0.000
222	X	232	LYS	1	0.935	0.973	54.417	0.008	0.008	0.000	0.000	0.000	0.000
223	X	233	SER	0	-0.021	-0.039	57.023	0.001	0.001	0.000	0.000	0.000	0.000
224	X	234	VAL	0	0.011	0.006	58.460	0.001	0.001	0.000	0.000	0.000	0.000
225	X	235	ASP	-1	-0.701	-0.792	56.206	-0.005	-0.005	0.000	0.000	0.000	0.000
226	X	236	VAL	0	0.011	0.011	54.638	0.000	0.000	0.000	0.000	0.000	0.000
227	X	237	GLY	0	0.028	0.013	53.531	0.000	0.000	0.000	0.000	0.000	0.000
228	X	238	VAL	0	-0.022	-0.004	52.073	0.000	0.000	0.000	0.000	0.000	0.000
229	X	239	VAL	0	0.037	-0.005	52.968	0.000	0.000	0.000	0.000	0.000	0.000
230	X	240	HIS	0	0.025	0.010	53.718	0.000	0.000	0.000	0.000	0.000	0.000
231	X	241	THR	0	0.038	0.038	53.674	0.000	0.000	0.000	0.000	0.000	0.000
232	X	242	ASP	-1	-0.850	-0.900	54.612	-0.005	-0.005	0.000	0.000	0.000	0.000
233	X	243	ALA	0	-0.034	-0.017	51.095	0.000	0.000	0.000	0.000	0.000	0.000
234	X	244	LEU	0	-0.004	-0.015	51.718	0.001	0.001	0.000	0.000	0.000	0.000
235	X	245	SER	0	0.018	0.015	47.533	-0.001	-0.001	0.000	0.000	0.000	0.000
236	X	246	ARG	1	0.983	1.002	48.346	-0.002	-0.002	0.000	0.000	0.000	0.000
237	X	247	VAL	0	0.047	0.041	44.761	0.000	0.000	0.000	0.000	0.000	0.000
238	X	248	SER	0	0.004	-0.029	43.251	0.001	0.001	0.000	0.000	0.000	0.000
239	X	249	LEU	0	0.026	0.006	45.332	-0.001	-0.001	0.000	0.000	0.000	0.000
240	X	250	GLU	-1	-0.964	-1.000	42.596	0.016	0.016	0.000	0.000	0.000	0.000
241	X	251	SER	0	-0.026	-0.052	40.250	0.000	0.000	0.000	0.000	0.000	0.000
242	X	252	LEU	0	0.027	0.027	42.434	-0.001	-0.001	0.000	0.000	0.000	0.000
243	X	253	ILE	0	-0.058	-0.027	45.248	-0.001	-0.001	0.000	0.000	0.000	0.000
244	X	254	ALA	0	-0.013	-0.016	40.659	-0.001	-0.001	0.000	0.000	0.000	0.000
245	X	255	ALA	0	0.052	0.044	40.968	-0.001	-0.001	0.000	0.000	0.000	0.000
246	X	256	LEU	0	0.001	-0.017	42.010	-0.001	-0.001	0.000	0.000	0.000	0.000
247	X	257	ARG	1	0.870	0.937	43.742	-0.011	-0.011	0.000	0.000	0.000	0.000
248	X	258	LEU	0	0.003	0.006	37.460	0.000	0.000	0.000	0.000	0.000	0.000
249	X	259	CYS	0	0.001	0.011	40.087	-0.002	-0.002	0.000	0.000	0.000	0.000
250	X	260	LYS	1	0.923	0.976	41.680	0.000	0.000	0.000	0.000	0.000	0.000
251	X	261	VAL	0	0.005	0.015	39.395	0.001	0.001	0.000	0.000	0.000	0.000
252	X	262	PRO	0	-0.005	-0.026	42.689	-0.002	-0.002	0.000	0.000	0.000	0.000
253	X	263	GLY	0	0.021	0.019	44.157	0.000	0.000	0.000	0.000	0.000	0.000
254	X	264	TRP	0	0.002	-0.004	37.712	-0.001	-0.001	0.000	0.000	0.000	0.000
255	X	265	PHE	0	0.002	0.024	37.787	-0.001	-0.001	0.000	0.000	0.000	0.000
256	X	266	THR	0	-0.022	-0.023	43.229	0.002	0.002	0.000	0.000	0.000	0.000
257	X	267	PRO	0	-0.022	0.004	44.922	-0.001	-0.001	0.000	0.000	0.000	0.000
258	X	268	GLY	0	0.025	0.031	45.073	0.000	0.000	0.000	0.000	0.000	0.000
259	X	269	LEU	0	-0.042	-0.001	45.082	0.000	0.000	0.000	0.000	0.000	0.000
260	X	270	ILE	0	0.005	-0.003	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
261	X	271	TRP	0	0.036	0.012	44.979	0.001	0.001	0.000	0.000	0.000	0.000
262	X	272	HIS	1	0.799	0.875	41.007	0.013	0.013	0.000	0.000	0.000	0.000
263	X	273	SER	0	0.021	0.001	44.288	0.001	0.001	0.000	0.000	0.000	0.000
264	X	274	ASN	0	0.002	-0.008	38.966	0.002	0.002	0.000	0.000	0.000	0.000
265	X	275	GLU	-1	-0.846	-0.919	41.873	-0.003	-0.003	0.000	0.000	0.000	0.000
266	X	276	ILE	0	-0.020	0.008	38.301	0.001	0.001	0.000	0.000	0.000	0.000
267	X	277	LEU	0	-0.001	0.011	42.456	-0.001	-0.001	0.000	0.000	0.000	0.000
268	X	278	GLU	-1	-0.815	-0.884	38.446	-0.014	-0.014	0.000	0.000	0.000	0.000
269	X	279	VAL	0	-0.015	-0.015	41.410	0.000	0.000	0.000	0.000	0.000	0.000
270	X	280	GLU	-1	-0.808	-0.933	40.052	-0.017	-0.017	0.000	0.000	0.000	0.000
271	X	281	GLY	0	-0.027	-0.011	40.495	0.001	0.001	0.000	0.000	0.000	0.000
272	X	282	VAL	0	-0.003	-0.014	41.507	-0.002	-0.002	0.000	0.000	0.000	0.000
273	X	283	PRO	0	0.033	0.005	41.931	0.002	0.002	0.000	0.000	0.000	0.000
274	X	284	THR	0	-0.149	-0.092	43.652	0.000	0.000	0.000	0.000	0.000	0.000
275	X	285	GLY	0	0.026	0.014	44.595	0.000	0.000	0.000	0.000	0.000	0.000
276	X	286	CYS	0	0.005	-0.014	43.642	-0.001	-0.001	0.000	0.000	0.000	0.000
277	X	287	GLN	0	0.002	0.008	39.444	-0.003	-0.003	0.000	0.000	0.000	0.000
278	X	288	SER	0	-0.026	-0.012	37.654	-0.001	-0.001	0.000	0.000	0.000	0.000
279	X	289	GLY	0	0.021	0.024	37.908	0.000	0.000	0.000	0.000	0.000	0.000
280	X	290	ASP	-1	-0.878	-0.922	32.160	-0.042	-0.042	0.000	0.000	0.000	0.000
281	X	291	VAL	0	-0.068	-0.051	32.612	0.000	0.000	0.000	0.000	0.000	0.000
282	X	292	LYS	1	0.957	0.989	33.924	0.032	0.032	0.000	0.000	0.000	0.000
283	X	293	LEU	0	-0.009	-0.003	34.235	0.001	0.001	0.000	0.000	0.000	0.000
284	X	294	SER	0	-0.043	-0.029	36.038	0.000	0.000	0.000	0.000	0.000	0.000
285	X	295	VAL	0	0.019	-0.011	36.325	0.001	0.001	0.000	0.000	0.000	0.000
286	X	296	LEU	0	-0.012	0.009	34.936	0.000	0.000	0.000	0.000	0.000	0.000
287	X	297	LEU	0	-0.036	-0.035	38.441	0.003	0.003	0.000	0.000	0.000	0.000
288	X	298	LEU	0	-0.010	-0.020	36.344	-0.001	-0.001	0.000	0.000	0.000	0.000
289	X	299	GLU	-1	-0.934	-0.959	40.877	0.003	0.003	0.000	0.000	0.000	0.000
290	X	300	VAL	0	-0.044	-0.021	43.067	0.001	0.001	0.000	0.000	0.000	0.000
291	X	301	NME	0	0.024	0.016	45.025	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:3:ACE )