FMO DATABASE

FMODB ID: KGJ23

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2017395.419106
FMO2-HF: Nuclear repulsion	1942336.512705
FMO2-HF: Total energy	-75058.906401
FMO2-MP2: Total energy	-75279.137468

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.
-16.546	-10.545	0.793	-2.552	-4.24	0.018

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 : -0.022 / q_NPA : -0.018

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	0.000	-0.005	2.552	0.052	2.484	0.255	-1.064	-1.622	0.004
4	A	10	ARG	1	0.952	0.985	2.893	-11.881	-9.454	0.481	-1.175	-1.733	0.013
5	A	11	GLU	-1	-0.790	-0.880	4.260	-1.361	-0.921	0.001	-0.088	-0.352	0.000
6	A	12	HIS	0	0.003	0.016	6.262	-0.546	-0.546	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.006	-0.001	7.472	-0.339	-0.339	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.018	-0.009	7.102	-0.381	-0.381	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.012	0.012	10.154	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	16	THR	0	-0.024	-0.021	12.148	-0.198	-0.198	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.006	-0.019	13.320	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.846	-0.908	14.495	0.137	0.137	0.000	0.000	0.000	0.000
13	A	19	GLN	0	0.021	0.015	16.384	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.007	-0.007	17.566	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	21	SER	0	0.004	-0.016	18.193	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.067	-0.019	20.451	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	23	GLN	0	-0.051	-0.020	22.366	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.829	0.900	22.981	-0.243	-0.243	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.003	-0.007	24.361	0.002	0.002	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.017	0.007	17.334	0.039	0.039	0.000	0.000	0.000	0.000
21	A	27	THR	0	-0.047	-0.039	22.075	0.047	0.047	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.001	0.011	24.588	0.004	0.004	0.000	0.000	0.000	0.000
23	A	29	MET	0	-0.001	0.034	17.028	0.011	0.011	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.042	0.030	21.399	0.060	0.060	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.027	-0.011	15.323	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.006	0.007	17.687	0.048	0.048	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.827	-0.906	19.217	0.347	0.347	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.039	0.029	13.062	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.031	-0.024	13.341	0.016	0.016	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.894	0.956	14.956	-0.338	-0.338	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.051	-0.051	16.915	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.006	0.005	11.424	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.932	-0.945	11.976	0.072	0.072	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.027	-0.009	9.013	0.130	0.130	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.032	0.011	10.696	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	42	LYS	1	1.002	0.982	12.368	-0.525	-0.525	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.010	-0.004	13.690	0.113	0.113	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.049	0.020	8.387	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	45	PHE	0	0.016	0.012	8.922	0.583	0.583	0.000	0.000	0.000	0.000
40	A	46	TYR	0	-0.043	-0.035	10.710	0.175	0.175	0.000	0.000	0.000	0.000
41	A	47	HIS	0	-0.039	0.010	5.472	-0.607	-0.607	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.043	-0.016	3.252	0.403	1.105	0.056	-0.225	-0.533	0.001
43	A	49	PHE	0	-0.006	-0.012	7.776	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.908	0.946	11.623	-1.333	-1.333	0.000	0.000	0.000	0.000
45	A	51	SER	0	0.011	-0.015	15.005	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.864	0.915	15.478	-0.501	-0.501	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.764	-0.861	16.923	0.978	0.978	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.032	0.019	14.477	0.006	0.006	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.023	-0.010	10.671	0.050	0.050	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.063	0.020	13.374	0.020	0.020	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.024	0.023	15.608	-0.071	-0.071	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.007	0.005	10.212	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.057	-0.013	12.061	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.011	-0.003	13.274	-0.179	-0.179	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.860	-0.920	13.692	0.868	0.868	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.818	0.892	9.260	-0.325	-0.325	0.000	0.000	0.000	0.000
57	A	63	HIS	0	-0.070	-0.057	12.101	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	64	TYR	0	0.002	-0.035	15.185	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.010	0.013	12.257	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.007	-0.003	12.574	-0.140	-0.140	0.000	0.000	0.000	0.000
61	A	67	TYR	0	-0.036	-0.024	14.111	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	68	HIS	0	0.031	0.018	17.153	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	69	GLN	0	0.005	0.025	13.813	0.047	0.047	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.996	1.005	15.543	0.313	0.313	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.032	-0.007	19.006	0.001	0.001	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.007	-0.019	19.649	0.026	0.026	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.925	-0.966	18.057	-0.589	-0.589	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.063	-0.025	21.773	0.009	0.009	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.001	-0.018	24.703	0.014	0.014	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.010	-0.014	23.549	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.093	-0.058	24.259	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.032	0.047	26.303	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.926	-0.969	27.487	-0.237	-0.237	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.002	0.013	30.748	0.016	0.016	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.041	-0.033	32.930	0.005	0.005	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.053	0.007	29.769	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.852	0.920	33.403	0.081	0.081	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.841	-0.925	34.046	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.856	0.951	28.793	0.192	0.192	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.020	0.007	30.227	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.041	-0.025	31.977	0.007	0.007	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.043	0.022	29.713	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	TYR	0	0.009	0.025	25.848	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.017	-0.020	29.096	0.005	0.005	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.033	-0.015	31.870	0.012	0.012	0.000	0.000	0.000	0.000
86	A	92	GLN	0	0.033	0.001	25.037	0.003	0.003	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.071	-0.030	28.208	0.003	0.003	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.001	-0.007	29.156	0.007	0.007	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.019	0.000	28.814	0.015	0.015	0.000	0.000	0.000	0.000
90	A	96	GLN	0	-0.079	-0.041	23.000	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.034	0.037	27.259	0.018	0.018	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.029	-0.025	29.367	0.018	0.018	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.009	-0.008	25.344	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	100	HIS	0	0.022	0.000	25.784	0.029	0.029	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.018	0.027	30.740	0.009	0.009	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.041	-0.011	29.076	0.018	0.018	0.000	0.000	0.000	0.000
97	A	103	ILE	0	0.002	-0.021	29.732	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.015	0.007	24.872	0.009	0.009	0.000	0.000	0.000	0.000
99	A	105	GLY	0	-0.008	0.000	26.510	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	CYS	0	0.040	0.018	24.375	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.043	0.023	18.596	0.020	0.020	0.000	0.000	0.000	0.000
102	A	108	THR	0	0.076	0.038	22.812	0.039	0.039	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.032	0.017	24.759	0.016	0.016	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.801	0.939	24.960	-0.250	-0.250	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.033	-0.007	20.950	0.014	0.014	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.013	-0.018	25.454	0.014	0.014	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.040	-0.017	28.593	0.009	0.009	0.000	0.000	0.000	0.000
108	A	114	GLU	-1	-0.755	-0.872	25.420	0.363	0.363	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.021	-0.003	26.448	0.024	0.024	0.000	0.000	0.000	0.000
110	A	116	SER	0	-0.052	-0.021	28.163	0.011	0.011	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.943	-0.958	28.973	0.312	0.312	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.038	-0.032	22.664	0.044	0.044	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.033	-0.027	21.170	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.730	-0.836	24.263	0.402	0.402	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.909	-0.952	19.909	0.724	0.724	0.000	0.000	0.000	0.000
116	A	122	MET	0	-0.032	-0.010	18.843	0.030	0.030	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.809	0.859	21.255	-0.392	-0.392	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.015	-0.005	22.900	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.025	-0.018	18.727	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	126	MET	0	-0.019	-0.010	20.722	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.858	-0.881	23.018	0.232	0.232	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.859	0.903	17.972	-0.647	-0.647	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.014	0.005	20.647	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.014	-0.011	21.532	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.883	0.923	24.674	-0.318	-0.318	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.021	0.022	22.016	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.003	-0.005	22.860	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	134	ILE	0	-0.005	0.002	24.633	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.003	-0.003	25.408	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.006	0.002	21.427	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.005	-0.008	26.086	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	138	SER	0	0.007	-0.005	29.251	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	139	GLN	0	-0.037	-0.018	28.061	0.008	0.008	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.003	0.006	29.262	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.041	-0.023	30.978	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.848	-0.940	33.706	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	143	ASN	0	0.028	0.014	29.990	0.008	0.008	0.000	0.000	0.000	0.000
138	A	144	GLY	0	0.008	-0.009	34.206	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.819	0.899	36.377	0.009	0.009	0.000	0.000	0.000	0.000
140	A	146	GLU	-1	-0.967	-0.975	36.425	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	147	ASN	0	-0.029	0.005	36.174	0.002	0.002	0.000	0.000	0.000	0.000
142	A	148	HIS	0	-0.032	-0.018	39.006	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.028	-0.038	37.433	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.098	-0.047	35.702	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	151	THR	0	-0.034	-0.005	40.298	0.006	0.006	0.000	0.000	0.000	0.000
146	A	152	PHE	0	0.031	0.008	37.683	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.003	0.009	42.410	0.002	0.002	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.053	0.022	42.101	0.003	0.003	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.829	-0.902	38.452	0.045	0.045	0.000	0.000	0.000	0.000
150	A	156	PRO	0	0.046	0.026	34.775	0.003	0.003	0.000	0.000	0.000	0.000
151	A	157	LEU	0	0.050	0.039	31.640	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.050	-0.042	34.422	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	GLN	0	0.003	0.006	36.809	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.018	0.002	31.292	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.030	-0.018	32.387	0.013	0.013	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.000	0.012	33.542	0.006	0.006	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.041	0.033	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	TYR	0	0.035	0.017	25.447	0.006	0.006	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.006	-0.007	31.367	0.005	0.005	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.016	-0.008	33.907	0.002	0.002	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.010	-0.009	25.580	0.014	0.014	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.002	0.008	29.446	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.007	0.000	31.711	0.004	0.004	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.017	0.013	34.752	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	ASN	0	0.007	-0.019	30.014	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.044	-0.010	32.334	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	GLN	0	0.017	0.009	34.161	0.005	0.005	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.027	0.029	34.409	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	175	LYS	1	0.939	0.965	29.533	-0.115	-0.115	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.076	-0.041	34.517	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.048	-0.035	37.343	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.902	0.952	36.398	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	179	SER	0	0.053	0.042	38.127	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	180	PHE	0	0.011	0.004	35.868	0.007	0.007	0.000	0.000	0.000	0.000
175	A	181	GLU	-1	-0.838	-0.919	37.466	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.029	0.018	37.560	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	183	LEU	0	-0.035	-0.017	32.647	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.909	-0.962	36.280	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	185	ASN	0	-0.088	-0.043	38.756	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	186	ALA	0	0.011	0.006	36.464	0.001	0.001	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.017	-0.011	35.224	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.018	-0.017	37.537	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	189	HIS	0	0.034	0.019	40.302	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	190	VAL	0	0.024	-0.003	35.597	0.002	0.002	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.890	0.957	38.358	0.084	0.084	0.000	0.000	0.000	0.000
186	A	192	ASN	0	-0.021	0.000	40.602	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.043	-0.010	40.396	0.003	0.003	0.000	0.000	0.000	0.000
188	A	194	ILE	0	-0.020	0.000	36.831	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	ALA	0	0.038	0.042	40.087	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	196	THR	0	0.050	0.009	41.990	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.039	-0.013	42.483	0.006	0.006	0.000	0.000	0.000	0.000
192	A	198	ALA	0	-0.019	-0.009	45.672	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.028	0.035	47.304	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:7:HIS)