FMO DATABASE

FMODB ID: 4J5LN

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	OptAll
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	-2024911.446608
FMO2-HF: Nuclear repulsion	1949852.263991
FMO2-HF: Total energy	-75059.182617
FMO2-MP2: Total energy	-75279.318371

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.
-23.726	-21.836	7.403	-4.51	-4.783	0.039

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 : 0.025 / q_NPA : 0.011

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	0.004	-0.007	3.178	-0.181	1.498	0.034	-0.632	-1.081	0.003
4	A	10	ARG	1	0.948	0.989	3.531	-6.609	-5.639	0.026	-0.283	-0.712	0.001
5	A	11	GLU	-1	-0.790	-0.881	4.850	-0.941	-0.941	0.000	0.000	0.000	0.000
6	A	12	HIS	0	-0.010	0.001	6.841	-0.406	-0.406	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.009	0.004	7.608	-0.142	-0.142	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.003	-0.005	7.678	-0.290	-0.290	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.013	0.011	10.725	-0.189	-0.189	0.000	0.000	0.000	0.000
10	A	16	THR	0	-0.031	-0.021	12.582	-0.137	-0.137	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.010	-0.019	13.752	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.824	-0.893	14.141	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	19	GLN	0	0.034	0.027	16.669	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.009	-0.015	17.980	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	21	SER	0	0.002	-0.019	18.585	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.057	-0.018	20.881	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	23	GLN	0	-0.047	-0.027	22.634	0.013	0.013	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.820	0.896	23.335	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.012	0.014	24.432	0.000	0.000	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.014	0.012	17.526	0.039	0.039	0.000	0.000	0.000	0.000
21	A	27	THR	0	-0.024	-0.046	22.126	0.051	0.051	0.000	0.000	0.000	0.000
22	A	28	GLY	0	-0.008	0.000	24.826	0.024	0.024	0.000	0.000	0.000	0.000
23	A	29	MET	0	-0.030	0.023	17.472	0.019	0.019	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.042	0.024	21.768	0.058	0.058	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.006	-0.014	15.628	0.013	0.013	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.010	-0.002	17.698	0.067	0.067	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.794	-0.887	19.309	0.346	0.346	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.039	0.033	13.243	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.031	-0.019	13.302	0.007	0.007	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.898	0.951	15.133	-0.331	-0.331	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.060	-0.054	17.173	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.004	0.012	11.473	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.923	-0.939	12.244	0.063	0.063	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.023	0.000	9.140	0.151	0.151	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.033	0.014	10.689	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.990	0.969	12.224	-0.612	-0.612	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.010	0.001	13.358	0.124	0.124	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.049	0.018	7.990	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	45	PHE	0	0.018	0.013	8.553	0.768	0.768	0.000	0.000	0.000	0.000
40	A	46	TYR	0	-0.022	-0.028	10.602	0.169	0.169	0.000	0.000	0.000	0.000
41	A	47	HIS	0	-0.053	0.001	4.833	-0.945	-0.945	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.043	-0.031	2.027	-12.821	-13.580	7.343	-3.595	-2.990	0.035
43	A	49	PHE	0	-0.020	-0.017	8.076	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.905	0.936	11.648	-1.324	-1.324	0.000	0.000	0.000	0.000
45	A	51	SER	0	0.013	-0.001	15.154	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.872	0.923	15.525	-0.473	-0.473	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.758	-0.842	16.959	0.941	0.941	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.018	0.011	14.799	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.029	-0.015	10.933	0.042	0.042	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.064	0.009	13.571	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.002	0.003	15.813	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.008	0.004	10.706	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.050	-0.004	12.519	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.024	-0.006	13.878	-0.199	-0.199	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.852	-0.921	13.762	0.676	0.676	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.799	0.876	8.920	0.128	0.128	0.000	0.000	0.000	0.000
57	A	63	HIS	0	-0.063	-0.043	11.966	-0.238	-0.238	0.000	0.000	0.000	0.000
58	A	64	TYR	0	0.011	-0.029	15.073	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	65	ALA	0	0.009	0.019	12.292	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.005	-0.001	12.586	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	67	TYR	0	-0.079	-0.050	14.182	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	68	HIS	0	0.037	0.021	17.288	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	GLN	0	0.014	0.030	14.511	0.092	0.092	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.994	1.005	15.518	0.496	0.496	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.042	-0.007	19.083	0.014	0.014	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.004	-0.026	19.870	0.039	0.039	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.922	-0.970	17.934	-0.709	-0.709	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.043	-0.016	21.818	0.020	0.020	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.013	-0.005	24.747	0.017	0.017	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.006	-0.008	24.029	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.082	-0.053	24.157	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.013	0.034	26.227	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.897	-0.946	27.364	-0.276	-0.276	0.000	0.000	0.000	0.000
74	A	80	GLY	0	-0.012	-0.004	30.656	0.015	0.015	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.046	-0.033	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.054	0.013	29.794	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.856	0.932	33.045	0.112	0.112	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.821	-0.910	34.096	-0.171	-0.171	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.843	0.938	28.827	0.251	0.251	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.008	0.000	30.215	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.046	-0.027	32.000	0.009	0.009	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.019	0.003	30.051	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	TYR	0	0.028	0.029	25.368	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.018	-0.014	28.934	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.020	-0.005	31.674	0.014	0.014	0.000	0.000	0.000	0.000
86	A	92	GLN	0	0.045	0.019	25.228	0.006	0.006	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.041	-0.027	27.836	0.002	0.002	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.023	-0.017	28.938	0.008	0.008	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.038	-0.020	28.583	0.019	0.019	0.000	0.000	0.000	0.000
90	A	96	GLN	0	-0.031	-0.020	22.562	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.013	0.021	27.189	0.012	0.012	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.040	-0.021	29.420	0.022	0.022	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.001	-0.003	25.371	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	100	HIS	0	0.007	-0.001	25.750	0.034	0.034	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.021	0.029	30.791	0.012	0.012	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.047	-0.024	29.065	0.018	0.018	0.000	0.000	0.000	0.000
97	A	103	ILE	0	0.007	-0.006	29.689	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.024	0.004	24.668	0.004	0.004	0.000	0.000	0.000	0.000
99	A	105	GLY	0	-0.021	-0.009	25.622	0.016	0.016	0.000	0.000	0.000	0.000
100	A	106	CYS	0	0.029	0.003	23.577	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.047	0.026	18.468	0.027	0.027	0.000	0.000	0.000	0.000
102	A	108	THR	0	0.063	0.033	22.514	0.038	0.038	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.031	0.020	24.574	0.017	0.017	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.773	0.911	25.038	-0.203	-0.203	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.038	0.001	21.561	0.017	0.017	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.020	-0.010	26.028	0.018	0.018	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.025	-0.015	29.093	0.007	0.007	0.000	0.000	0.000	0.000
108	A	114	GLU	-1	-0.753	-0.856	25.573	0.324	0.324	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.025	-0.015	26.981	0.029	0.029	0.000	0.000	0.000	0.000
110	A	116	SER	0	-0.042	-0.007	28.490	0.008	0.008	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.925	-0.954	28.904	0.302	0.302	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.056	-0.036	22.778	0.044	0.044	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.019	-0.026	21.116	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.741	-0.845	24.307	0.348	0.348	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.901	-0.947	19.933	0.691	0.691	0.000	0.000	0.000	0.000
116	A	122	MET	0	-0.037	-0.007	19.187	0.011	0.011	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.793	0.856	21.292	-0.353	-0.353	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.001	-0.007	22.923	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.042	-0.021	18.455	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	126	MET	0	-0.027	-0.016	20.323	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.821	-0.876	22.496	0.176	0.176	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.834	0.900	17.755	-0.514	-0.514	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.026	0.012	20.382	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.030	-0.014	21.151	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.893	0.926	24.280	-0.247	-0.247	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.022	0.025	21.911	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.011	-0.004	22.593	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	134	ILE	0	-0.011	0.001	24.508	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.006	0.001	25.280	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.018	-0.002	21.447	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	137	LEU	0	0.004	-0.005	26.111	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	138	SER	0	0.003	-0.005	29.278	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	GLN	0	-0.049	-0.029	28.294	0.011	0.011	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.005	0.005	29.102	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.041	-0.021	30.911	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.789	-0.902	33.890	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	143	ASN	0	0.017	0.011	30.338	0.011	0.011	0.000	0.000	0.000	0.000
138	A	144	GLY	0	0.005	-0.007	34.199	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.801	0.889	36.244	0.049	0.049	0.000	0.000	0.000	0.000
140	A	146	GLU	-1	-0.949	-0.973	36.087	-0.086	-0.086	0.000	0.000	0.000	0.000
141	A	147	ASN	0	-0.008	0.016	36.145	0.003	0.003	0.000	0.000	0.000	0.000
142	A	148	HIS	0	-0.042	-0.030	38.991	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.037	-0.030	37.112	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.100	-0.051	35.682	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	THR	0	-0.040	-0.014	40.235	0.006	0.006	0.000	0.000	0.000	0.000
146	A	152	PHE	0	0.029	0.010	37.572	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.000	0.007	42.123	0.003	0.003	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.060	0.026	41.621	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.844	-0.917	38.094	0.012	0.012	0.000	0.000	0.000	0.000
150	A	156	PRO	0	0.011	0.006	34.554	0.002	0.002	0.000	0.000	0.000	0.000
151	A	157	LEU	0	0.059	0.034	31.622	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.067	-0.026	34.344	0.004	0.004	0.000	0.000	0.000	0.000
153	A	159	GLN	0	0.014	0.010	36.559	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.023	0.013	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.037	-0.028	32.090	0.013	0.013	0.000	0.000	0.000	0.000
156	A	162	VAL	0	-0.008	0.005	33.326	0.004	0.004	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.020	0.011	32.921	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	TYR	0	0.044	0.015	24.884	0.007	0.007	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.007	-0.001	31.076	0.005	0.005	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.007	0.002	33.528	0.003	0.003	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.000	-0.010	25.286	0.013	0.013	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.002	0.009	28.914	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.008	0.002	31.234	0.005	0.005	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.030	0.014	34.378	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	ASN	0	-0.013	-0.026	29.632	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.045	-0.014	31.881	0.002	0.002	0.000	0.000	0.000	0.000
167	A	173	GLN	0	0.018	0.011	33.903	0.005	0.005	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.028	0.033	34.160	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	LYS	1	0.968	0.975	29.824	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.071	-0.037	34.282	0.002	0.002	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.053	-0.048	37.391	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.893	0.946	36.180	0.003	0.003	0.000	0.000	0.000	0.000
173	A	179	SER	0	0.024	0.024	37.688	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	180	PHE	0	0.041	0.019	35.451	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	GLU	-1	-0.826	-0.904	36.913	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.001	0.000	37.177	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	183	LEU	0	-0.030	-0.017	32.300	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.904	-0.955	35.923	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	185	ASN	0	-0.077	-0.034	38.547	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	186	ALA	0	0.019	0.011	36.302	0.001	0.001	0.000	0.000	0.000	0.000
181	A	187	LEU	0	0.000	-0.001	35.282	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.021	-0.019	37.419	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	189	HIS	0	0.027	0.014	39.971	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	VAL	0	0.001	-0.008	35.469	0.002	0.002	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.902	0.953	38.187	0.119	0.119	0.000	0.000	0.000	0.000
186	A	192	ASN	0	-0.042	-0.010	40.606	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.031	-0.019	40.595	0.002	0.002	0.000	0.000	0.000	0.000
188	A	194	ILE	0	-0.017	0.001	36.794	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	ALA	0	0.054	0.053	40.079	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	196	THR	0	0.048	0.010	41.878	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.030	-0.012	42.680	0.008	0.008	0.000	0.000	0.000	0.000
192	A	198	ALA	0	-0.018	-0.009	45.921	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.019	0.029	47.411	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)