FMO DATABASE

FMODB ID: 171LZ

Calculation Name: 3HIN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIN

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N8W7

Base Structure: X-ray

Registration Date: 2023-09-20

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3035438.04444
FMO2-HF: Nuclear repulsion	2938724.27082
FMO2-HF: Total energy	-96713.77362
FMO2-MP2: Total energy	-96994.251778

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(A:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-2.241	-0.967	-0.01	-0.741	-0.524	0.001

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.015

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	A	11	THR	0	0.016	0.016	3.911	-2.022	-0.748	-0.010	-0.741	-0.524	0.001
4	A	12	ILE	0	-0.008	-0.007	6.713	-0.094	-0.094	0.000	0.000	0.000	0.000
5	A	13	ALA	0	0.006	0.018	9.400	0.157	0.157	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.820	-0.900	12.826	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	15	PRO	0	0.024	0.009	15.766	0.039	0.039	0.000	0.000	0.000	0.000
8	A	16	SER	0	-0.074	-0.036	18.610	0.016	0.016	0.000	0.000	0.000	0.000
9	A	17	THR	0	-0.086	-0.066	18.168	0.024	0.024	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.027	-0.023	19.009	0.019	0.019	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.013	-0.009	22.463	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.009	-0.008	22.303	0.010	0.010	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.859	-0.911	25.740	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	22	THR	0	-0.069	-0.043	28.320	0.003	0.003	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.032	0.024	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.006	0.001	33.849	0.003	0.003	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.023	-0.010	32.658	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	26	VAL	0	0.008	0.006	30.639	0.003	0.003	0.000	0.000	0.000	0.000
19	A	27	LEU	0	0.021	0.024	23.241	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.032	-0.022	27.617	0.009	0.009	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.027	-0.002	21.865	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.033	0.012	25.445	0.011	0.011	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.002	-0.014	22.343	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	32	ASN	0	-0.001	-0.001	23.360	0.002	0.002	0.000	0.000	0.000	0.000
25	A	33	ARG	1	0.804	0.866	19.137	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	34	PRO	0	0.071	0.046	24.188	0.009	0.009	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.925	0.957	26.862	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.816	0.910	20.778	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.921	0.977	25.309	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	38	ASN	0	-0.021	-0.023	23.953	0.004	0.004	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.005	0.015	21.778	0.012	0.012	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.016	0.001	18.088	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	41	ASN	0	0.030	-0.017	15.492	0.014	0.014	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.738	-0.868	10.002	0.645	0.645	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.075	0.047	11.971	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	44	LEU	0	0.018	0.022	13.117	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	45	MET	0	-0.026	-0.012	13.508	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.000	0.002	10.615	0.007	0.007	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.024	0.011	12.496	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.017	0.004	15.597	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.926	0.960	9.472	-0.301	-0.301	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.899	-0.943	12.785	-0.204	-0.204	0.000	0.000	0.000	0.000
43	A	51	CYS	0	-0.079	-0.028	15.311	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.023	-0.022	17.833	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	THR	0	-0.089	-0.067	14.290	0.025	0.025	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.926	-0.948	17.145	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.017	0.005	19.816	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	56	PRO	0	0.057	0.026	22.535	0.003	0.003	0.000	0.000	0.000	0.000
49	A	57	ASP	-1	-0.870	-0.949	25.418	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.050	-0.019	28.433	0.006	0.006	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.057	-0.008	26.531	0.004	0.004	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.870	0.895	29.047	0.006	0.006	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.004	0.007	29.427	0.005	0.005	0.000	0.000	0.000	0.000
54	A	62	VAL	0	0.031	0.027	24.138	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.012	0.020	27.497	0.007	0.007	0.000	0.000	0.000	0.000
56	A	64	ILE	0	0.025	0.013	22.694	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	65	HIS	0	-0.007	-0.007	26.709	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.053	0.045	27.365	0.002	0.002	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.011	-0.002	27.821	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.015	0.008	29.475	0.005	0.005	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.895	-0.956	32.066	0.037	0.037	0.000	0.000	0.000	0.000
62	A	70	HIS	0	-0.002	-0.012	29.537	0.007	0.007	0.000	0.000	0.000	0.000
63	A	71	PHE	0	0.000	0.019	25.827	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	72	SER	0	-0.001	-0.027	23.269	0.007	0.007	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.038	-0.021	25.699	0.001	0.001	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.008	0.013	22.501	0.007	0.007	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.004	0.010	16.616	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.716	-0.837	18.445	0.108	0.108	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.012	-0.005	19.309	0.017	0.017	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.083	-0.052	21.499	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.796	-0.878	16.280	0.115	0.115	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.039	-0.006	15.818	0.039	0.039	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.885	0.939	10.130	-0.480	-0.480	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.964	-0.976	14.448	0.256	0.256	0.000	0.000	0.000	0.000
75	A	83	ARG	1	0.888	0.945	8.897	-0.754	-0.754	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.761	-0.878	13.271	0.468	0.468	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.001	-0.004	14.286	0.065	0.065	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.036	-0.014	11.323	0.023	0.023	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.864	-0.936	9.263	0.862	0.862	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.006	-0.004	10.820	0.150	0.150	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.012	0.005	12.983	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.010	-0.016	6.676	0.048	0.048	0.000	0.000	0.000	0.000
83	A	91	HIS	0	-0.078	-0.046	9.685	0.138	0.138	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.004	-0.015	10.568	-0.081	-0.081	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.022	0.008	10.886	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.024	-0.020	8.209	0.110	0.110	0.000	0.000	0.000	0.000
87	A	95	TRP	0	-0.004	-0.016	10.067	-0.229	-0.229	0.000	0.000	0.000	0.000
88	A	96	HIS	0	-0.038	-0.012	13.573	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.790	0.874	10.160	-0.555	-0.555	0.000	0.000	0.000	0.000
90	A	98	VAL	0	-0.063	-0.021	12.442	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	99	PHE	0	0.041	0.007	14.355	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.795	-0.882	15.835	0.253	0.253	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.884	0.946	14.438	-0.061	-0.061	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.000	0.010	18.033	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	103	GLN	0	0.069	0.052	21.032	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	TYR	0	-0.043	-0.013	19.486	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	105	CYS	0	-0.046	0.017	21.871	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.864	0.918	22.749	0.011	0.011	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.076	-0.039	25.179	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	108	PRO	0	-0.004	-0.010	26.541	0.007	0.007	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.022	-0.001	23.850	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.037	-0.019	27.305	0.005	0.005	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.008	0.008	27.456	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.017	-0.010	29.212	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.053	-0.045	29.309	0.004	0.004	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.917	0.954	32.149	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.010	0.012	32.322	0.005	0.005	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.008	-0.010	29.735	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	VAL	0	0.011	0.007	28.485	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.024	-0.012	27.147	0.000	0.000	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.062	0.035	24.781	0.007	0.007	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.024	0.002	21.180	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.000	0.008	22.049	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.016	-0.001	24.419	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.784	-0.885	21.261	0.258	0.258	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.000	-0.005	20.792	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.000	0.000	22.746	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	126	CYS	0	-0.091	-0.050	25.170	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.018	-0.002	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.022	0.004	23.789	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	129	HIS	0	0.033	0.025	25.475	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	130	ILE	0	-0.037	-0.013	28.983	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.864	0.933	28.465	-0.089	-0.089	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.013	-0.007	32.292	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.010	0.009	34.274	0.002	0.002	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.787	-0.887	36.279	0.035	0.035	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.022	0.008	38.321	0.004	0.004	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.004	0.003	37.236	0.003	0.003	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.043	-0.013	34.192	0.003	0.003	0.000	0.000	0.000	0.000
130	A	138	TYR	0	-0.004	-0.012	32.692	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	TYR	0	0.013	0.005	31.603	0.006	0.006	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.030	-0.006	30.731	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.020	0.014	26.488	0.009	0.009	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.022	0.014	27.202	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.815	-0.930	24.177	0.178	0.178	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.079	0.049	26.346	0.004	0.004	0.000	0.000	0.000	0.000
137	A	145	SER	0	-0.044	-0.012	28.776	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.867	0.918	24.963	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	147	GLY	0	0.006	0.020	26.048	0.008	0.008	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.060	-0.021	21.461	0.013	0.013	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.014	-0.005	23.153	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	150	VAL	0	0.010	0.008	22.400	0.012	0.012	0.000	0.000	0.000	0.000
143	A	151	GLY	0	0.035	0.007	18.403	0.007	0.007	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.029	0.016	17.384	0.066	0.066	0.000	0.000	0.000	0.000
145	A	153	GLY	0	-0.007	-0.011	19.124	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.055	0.018	21.033	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.047	-0.031	24.008	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.004	0.001	22.634	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.897	0.940	19.279	-0.228	-0.228	0.000	0.000	0.000	0.000
150	A	158	LEU	0	0.079	0.037	26.448	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.042	-0.012	28.429	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.738	0.821	27.616	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.043	-0.003	29.478	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.006	0.002	32.845	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.028	0.023	34.208	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	164	VAL	0	0.006	-0.031	32.465	0.003	0.003	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.012	0.008	34.390	0.003	0.003	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.993	0.987	36.586	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.007	0.021	27.083	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.011	-0.005	32.787	0.005	0.005	0.000	0.000	0.000	0.000
161	A	169	ASP	-1	-0.833	-0.906	34.141	0.082	0.082	0.000	0.000	0.000	0.000
162	A	170	MET	0	-0.032	-0.003	31.952	0.000	0.000	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.060	-0.016	26.545	0.003	0.003	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.033	-0.016	31.694	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.053	-0.026	34.396	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.010	0.008	33.281	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.833	0.918	34.321	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	176	VAL	0	-0.026	-0.019	34.665	0.005	0.005	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.031	-0.001	35.700	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.007	-0.039	36.694	0.002	0.002	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.046	0.023	37.800	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.003	0.001	38.732	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.798	-0.883	40.451	0.060	0.060	0.000	0.000	0.000	0.000
174	A	182	GLY	0	-0.009	-0.013	37.474	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	VAL	0	-0.030	-0.003	37.975	0.002	0.002	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.020	-0.002	39.531	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.065	-0.042	38.185	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	GLY	0	0.061	0.036	36.531	0.003	0.003	0.000	0.000	0.000	0.000
179	A	187	PHE	0	-0.071	-0.032	32.505	0.004	0.004	0.000	0.000	0.000	0.000
180	A	188	SER	0	-0.048	-0.033	32.958	0.004	0.004	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.002	-0.001	32.671	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	190	TYR	0	0.018	0.000	36.580	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.009	0.007	38.001	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.035	-0.022	39.861	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.893	-0.956	41.599	0.035	0.035	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.054	-0.034	44.287	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.016	0.013	43.130	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.022	-0.051	38.592	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.030	0.000	35.170	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	198	TYR	0	-0.020	-0.008	31.736	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.801	-0.861	35.146	0.016	0.016	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.822	0.906	38.213	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.018	-0.019	32.812	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.046	0.021	33.891	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.855	-0.909	35.508	0.019	0.019	0.000	0.000	0.000	0.000
196	A	204	LEU	0	-0.020	-0.013	35.493	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.023	0.009	33.530	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	ASN	0	-0.021	-0.036	34.154	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.886	0.947	37.048	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.010	-0.003	32.577	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	209	ALA	0	0.014	0.027	34.310	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.007	0.002	35.282	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	211	ASN	0	-0.045	-0.012	34.928	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.059	0.040	36.049	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	213	PRO	0	0.062	0.013	31.725	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.053	0.033	32.123	0.004	0.004	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.032	-0.008	34.143	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.041	0.012	30.380	0.006	0.006	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.024	0.016	27.094	0.006	0.006	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.044	0.007	30.334	0.006	0.006	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.031	-0.012	32.722	0.004	0.004	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.034	-0.023	27.511	0.004	0.004	0.000	0.000	0.000	0.000
213	A	221	GLN	0	-0.001	0.002	24.628	0.016	0.016	0.000	0.000	0.000	0.000
214	A	222	ALA	0	0.009	0.003	28.072	0.005	0.005	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.001	0.002	31.065	0.003	0.003	0.000	0.000	0.000	0.000
216	A	224	PRO	0	0.002	0.000	28.588	0.001	0.001	0.000	0.000	0.000	0.000
217	A	225	MET	0	-0.015	-0.007	25.510	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ILE	0	-0.012	-0.016	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	ALA	0	-0.058	-0.031	33.831	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	GLU	-1	-0.809	-0.856	29.439	0.109	0.109	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.021	0.012	33.327	0.002	0.002	0.000	0.000	0.000	0.000
222	A	230	ASN	0	0.015	0.018	34.443	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	PRO	0	0.066	0.009	37.563	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	232	GLN	0	0.009	0.009	40.429	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	THR	0	-0.008	-0.024	35.214	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.041	0.030	36.424	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	LEU	0	0.035	0.013	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.007	-0.001	39.501	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	237	MET	0	-0.016	-0.004	30.926	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.926	-0.959	37.059	0.033	0.033	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.028	-0.013	38.788	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.035	-0.018	37.134	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	241	MET	0	-0.002	0.001	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.015	0.009	36.931	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	243	THR	0	-0.007	-0.013	40.321	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.031	0.026	35.534	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.003	-0.001	37.605	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	246	GLN	0	-0.054	-0.015	38.826	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	247	SER	0	-0.073	-0.041	41.414	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	248	ASP	-1	-0.830	-0.922	37.729	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	249	GLN	0	-0.006	-0.011	40.561	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.785	-0.869	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	ALA	0	0.003	0.001	41.028	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.890	0.938	42.649	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.035	-0.018	44.118	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.767	0.857	39.386	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	255	ILE	0	0.005	0.000	45.922	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	ARG	1	0.855	0.909	48.590	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.051	0.027	48.641	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.001	-0.006	49.420	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.029	-0.030	51.301	0.001	0.001	0.000	0.000	0.000	0.000
252	A	260	ASP	-1	-0.815	-0.872	53.725	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	HIS	0	0.007	0.016	53.483	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	262	LYS	1	0.884	0.938	54.224	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	263	THR	0	0.010	-0.009	57.876	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.007	0.017	58.503	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.819	0.907	57.711	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	266	VAL	0	0.013	0.027	61.509	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)