FMO DATABASE

FMODB ID: QVZNY

Calculation Name: 4YZE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YZE

Chain ID: A

ChEMBL ID:

UniProt ID: P67430

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:

Apendix: None

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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2016228.172401
FMO2-HF: Nuclear repulsion	1941169.982591
FMO2-HF: Total energy	-75058.189811
FMO2-MP2: Total energy	-75278.431839

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:7:HIS)

Summations of interaction energy for fragment #1(A:7:HIS)

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.
-16.658	-10.3	0.838	-2.734	-4.461	0.019

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / 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	9	THR	0	0.001	-0.003	2.569	-0.349	2.205	0.278	-1.148	-1.683	0.005
4	A	10	ARG	1	0.961	0.984	2.919	-12.189	-9.622	0.495	-1.249	-1.813	0.014
5	A	11	GLU	-1	-0.819	-0.899	4.258	-1.559	-1.062	0.001	-0.092	-0.406	0.000
6	A	12	HIS	0	0.025	0.035	6.259	-0.523	-0.523	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.008	0.007	7.497	-0.341	-0.341	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.007	-0.003	7.251	-0.390	-0.390	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.007	0.003	10.155	-0.271	-0.271	0.000	0.000	0.000	0.000
10	A	16	THR	0	-0.030	-0.035	11.996	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	17	GLY	0	-0.002	-0.018	13.327	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.843	-0.913	14.496	0.071	0.071	0.000	0.000	0.000	0.000
13	A	19	GLN	0	-0.012	-0.008	16.386	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.016	-0.007	17.494	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	21	SER	0	0.023	0.009	18.307	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.038	-0.004	20.448	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	23	GLN	0	0.000	0.008	22.365	0.004	0.004	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.835	0.892	22.952	-0.216	-0.216	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.014	0.031	24.312	0.001	0.001	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.002	-0.010	17.296	0.044	0.044	0.000	0.000	0.000	0.000
21	A	27	THR	0	-0.031	-0.031	22.087	0.046	0.046	0.000	0.000	0.000	0.000
22	A	28	GLY	0	-0.014	0.007	24.601	0.005	0.005	0.000	0.000	0.000	0.000
23	A	29	MET	0	-0.012	0.023	17.124	0.012	0.012	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.029	0.012	21.399	0.058	0.058	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.028	-0.014	15.496	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	32	SER	0	-0.016	-0.002	17.687	0.043	0.043	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.864	-0.928	19.217	0.327	0.327	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.033	0.037	13.028	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.025	-0.026	13.186	0.013	0.013	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.899	0.965	14.965	-0.332	-0.332	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.062	-0.071	16.923	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.011	0.002	11.426	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.939	-0.950	11.987	0.071	0.071	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.026	-0.009	9.084	0.142	0.142	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.032	0.012	10.615	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	42	LYS	1	1.000	0.974	12.371	-0.508	-0.508	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.003	-0.006	13.680	0.109	0.109	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.041	0.019	8.423	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	45	PHE	0	0.011	0.014	8.909	0.561	0.561	0.000	0.000	0.000	0.000
40	A	46	TYR	0	-0.033	-0.033	10.693	0.168	0.168	0.000	0.000	0.000	0.000
41	A	47	HIS	0	-0.045	0.010	5.537	-0.502	-0.502	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.038	-0.014	3.074	0.660	1.400	0.064	-0.245	-0.559	0.000
43	A	49	PHE	0	-0.006	-0.014	7.877	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.978	0.991	11.605	-1.331	-1.331	0.000	0.000	0.000	0.000
45	A	51	SER	0	0.010	-0.013	14.987	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.899	0.954	15.498	-0.483	-0.483	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.814	-0.910	16.940	0.944	0.944	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.038	0.019	14.432	0.010	0.010	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.029	-0.016	10.813	0.062	0.062	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.059	0.020	13.384	0.012	0.012	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.030	0.024	15.467	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.015	0.012	10.210	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.072	-0.016	12.061	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.016	-0.009	13.277	-0.187	-0.187	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.942	-0.974	13.540	0.978	0.978	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.856	0.916	8.873	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	63	HIS	0	-0.076	-0.060	12.007	-0.261	-0.261	0.000	0.000	0.000	0.000
58	A	64	TYR	0	-0.014	-0.046	15.082	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.014	0.011	12.175	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.010	-0.002	12.489	-0.134	-0.134	0.000	0.000	0.000	0.000
61	A	67	TYR	0	-0.047	-0.024	14.026	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	68	HIS	0	0.036	0.019	17.050	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	69	GLN	0	0.002	0.025	13.905	0.025	0.025	0.000	0.000	0.000	0.000
64	A	70	ARG	1	1.009	1.001	15.807	0.388	0.388	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.021	-0.005	18.934	0.005	0.005	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.002	-0.022	19.645	0.032	0.032	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.938	-0.970	17.857	-0.644	-0.644	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.053	-0.020	21.726	0.013	0.013	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.000	-0.016	24.644	0.017	0.017	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.012	-0.018	23.161	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.098	-0.061	24.248	0.000	0.000	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.028	0.045	26.270	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.932	-0.963	27.439	-0.250	-0.250	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.027	0.024	30.699	0.016	0.016	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.014	-0.007	32.888	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.053	0.001	29.855	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.847	0.915	33.349	0.094	0.094	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.848	-0.931	34.044	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.820	0.920	28.721	0.206	0.206	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.016	0.007	30.159	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.049	-0.029	31.902	0.007	0.007	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.045	0.025	29.640	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	TYR	0	0.022	0.030	26.081	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.014	-0.018	29.015	0.004	0.004	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.020	-0.002	31.780	0.013	0.013	0.000	0.000	0.000	0.000
86	A	92	GLN	0	0.020	-0.010	24.508	0.009	0.009	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.069	-0.021	28.108	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.004	-0.006	29.054	0.007	0.007	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.012	0.001	28.734	0.016	0.016	0.000	0.000	0.000	0.000
90	A	96	GLN	0	-0.089	-0.044	23.315	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.045	0.040	27.125	0.016	0.016	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.021	-0.026	29.183	0.018	0.018	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.011	-0.005	25.160	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	100	HIS	0	0.021	0.001	25.553	0.030	0.030	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.018	0.026	30.596	0.010	0.010	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.044	-0.013	28.935	0.018	0.018	0.000	0.000	0.000	0.000
97	A	103	ILE	0	0.008	-0.016	29.583	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.020	0.002	24.419	0.007	0.007	0.000	0.000	0.000	0.000
99	A	105	GLY	0	-0.013	-0.004	26.511	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	CYS	0	0.029	0.017	24.263	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.047	0.022	18.561	0.019	0.019	0.000	0.000	0.000	0.000
102	A	108	THR	0	0.080	0.056	22.809	0.041	0.041	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.040	0.014	24.724	0.017	0.017	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.799	0.935	24.944	-0.174	-0.174	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.066	0.015	20.908	0.012	0.012	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.016	-0.023	25.457	0.018	0.018	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.042	-0.018	28.595	0.010	0.010	0.000	0.000	0.000	0.000
108	A	114	GLU	-1	-0.791	-0.903	24.953	0.345	0.345	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.045	-0.010	26.382	0.025	0.025	0.000	0.000	0.000	0.000
110	A	116	SER	0	-0.036	-0.021	28.169	0.010	0.010	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.955	-0.960	28.927	0.297	0.297	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.042	-0.034	22.965	0.043	0.043	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.028	-0.011	21.234	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.736	-0.821	24.273	0.379	0.379	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.887	-0.941	19.950	0.682	0.682	0.000	0.000	0.000	0.000
116	A	122	MET	0	-0.039	-0.014	18.847	0.022	0.022	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.855	0.876	21.261	-0.377	-0.377	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.035	-0.010	23.124	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.004	-0.006	18.773	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	126	MET	0	-0.030	-0.018	20.723	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.921	-0.945	23.005	0.197	0.197	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.924	0.948	18.622	-0.498	-0.498	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.003	0.000	20.574	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.001	-0.002	21.459	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.933	0.958	24.220	-0.278	-0.278	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.005	0.016	21.959	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.014	0.003	22.947	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	134	ILE	0	-0.003	0.001	24.566	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.002	-0.007	25.426	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.001	0.006	21.397	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.006	-0.007	26.039	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.014	-0.013	29.195	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	139	GLN	0	0.003	0.009	27.964	0.008	0.008	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.009	0.002	29.284	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.041	-0.027	30.936	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.899	-0.949	33.489	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	143	ASN	0	0.035	0.010	29.848	0.005	0.005	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.009	-0.020	34.179	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.825	0.888	36.340	0.022	0.022	0.000	0.000	0.000	0.000
140	A	146	GLU	-1	-0.943	-0.960	36.763	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	147	ASN	0	-0.031	0.012	35.580	0.003	0.003	0.000	0.000	0.000	0.000
142	A	148	HIS	0	-0.020	-0.011	38.983	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.028	-0.043	37.436	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.106	-0.049	35.629	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	THR	0	-0.034	0.000	40.250	0.006	0.006	0.000	0.000	0.000	0.000
146	A	152	PHE	0	0.029	0.002	37.733	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	SER	0	-0.001	0.011	42.355	0.003	0.003	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.052	0.026	42.045	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.850	-0.919	38.604	0.030	0.030	0.000	0.000	0.000	0.000
150	A	156	PRO	0	0.080	0.039	34.789	0.002	0.002	0.000	0.000	0.000	0.000
151	A	157	LEU	0	0.039	0.031	31.312	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.039	-0.028	34.375	0.001	0.001	0.000	0.000	0.000	0.000
153	A	159	GLN	0	0.019	0.010	36.503	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.025	0.006	31.211	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.032	-0.021	32.328	0.009	0.009	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.001	0.016	33.474	0.006	0.006	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.031	0.026	32.963	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	TYR	0	0.025	0.011	25.842	0.005	0.005	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.014	-0.004	31.286	0.004	0.004	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.032	-0.014	33.821	0.002	0.002	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.004	-0.017	25.739	0.013	0.013	0.000	0.000	0.000	0.000
162	A	168	LEU	0	0.004	0.004	29.130	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	169	GLY	0	-0.008	-0.002	31.612	0.004	0.004	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.021	0.017	34.682	0.000	0.000	0.000	0.000	0.000	0.000
165	A	171	ASN	0	0.015	-0.013	29.802	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.046	-0.016	32.543	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	GLN	0	0.017	0.012	34.049	0.003	0.003	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.023	0.021	34.276	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	LYS	1	0.924	0.960	29.524	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.071	-0.039	34.514	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.054	-0.033	37.341	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.914	0.960	36.789	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	179	SER	0	0.048	0.039	38.108	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	180	PHE	0	0.005	0.002	35.685	0.006	0.006	0.000	0.000	0.000	0.000
175	A	181	GLU	-1	-0.888	-0.947	37.352	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.037	0.020	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	183	LEU	0	-0.036	-0.020	32.570	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.909	-0.963	36.175	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	185	ASN	0	-0.010	0.002	38.655	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	186	ALA	0	-0.016	-0.009	36.317	0.002	0.002	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.019	-0.010	35.269	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.015	-0.017	37.446	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	189	HIS	0	0.036	0.016	40.190	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	VAL	0	0.019	-0.001	35.604	0.002	0.002	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.903	0.961	38.594	0.097	0.097	0.000	0.000	0.000	0.000
186	A	192	ASN	0	-0.006	0.006	40.525	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.058	-0.015	40.385	0.003	0.003	0.000	0.000	0.000	0.000
188	A	194	ILE	0	-0.015	0.002	36.767	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	ALA	0	0.038	0.046	40.023	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	196	THR	0	0.045	-0.001	41.694	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.028	-0.002	42.414	0.006	0.006	0.000	0.000	0.000	0.000
192	A	198	ALA	0	-0.017	-0.008	45.624	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.017	0.025	47.210	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)