FMO DATABASE

FMODB ID: LJ9L9

Calculation Name: 1HF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HF2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0D7

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2044077.591205
FMO2-HF: Nuclear repulsion	1970553.244793
FMO2-HF: Total energy	-73524.346412
FMO2-MP2: Total energy	-73741.515365

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:1:MET)

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

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.
-27.115	-25.078	21.357	-9.523	-13.868	0.006

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.001

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	3	ASP	-1	-0.906	-0.944	3.797	1.365	3.578	-0.027	-1.100	-1.085	0.000
4	A	4	PHE	0	0.040	0.034	6.442	-0.281	-0.281	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.936	0.966	8.008	-2.267	-2.267	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.045	0.041	12.297	-0.123	-0.123	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.021	-0.004	14.933	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.960	0.962	17.566	-0.345	-0.345	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.912	-0.952	17.934	0.183	0.183	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.013	0.004	19.524	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.020	-0.002	14.860	0.072	0.072	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.022	-0.010	11.924	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.008	0.011	7.869	0.180	0.180	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.033	-0.033	6.353	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.005	-0.006	4.233	0.143	0.226	-0.001	-0.037	-0.046	0.000
16	A	16	LYS	1	0.883	0.947	1.892	-14.224	-16.463	11.652	-4.790	-4.623	0.028
17	A	17	ASP	-1	-0.852	-0.955	3.296	-2.861	-2.004	0.062	-0.377	-0.542	-0.003
18	A	18	TYR	0	-0.096	-0.066	3.288	-2.241	-0.675	0.094	-0.534	-1.126	-0.003
19	A	19	GLN	0	0.007	-0.013	4.707	-0.374	-0.352	-0.001	-0.016	-0.004	0.000
20	A	20	ASN	0	0.042	0.011	5.780	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.040	0.030	4.687	-0.695	-0.603	-0.001	-0.003	-0.088	0.000
22	A	22	GLU	-1	-0.799	-0.880	5.492	-1.672	-1.672	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.928	-0.964	2.853	-7.427	-5.473	0.365	-0.895	-1.424	-0.009
24	A	24	VAL	0	0.004	0.002	2.043	-4.579	-2.920	3.837	-2.665	-2.830	-0.006
25	A	25	LEU	0	-0.016	-0.011	2.852	2.592	0.385	0.021	2.411	-0.225	-0.001
26	A	26	ASN	0	0.030	0.017	4.910	0.687	0.687	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.004	0.001	2.102	1.507	-0.676	5.355	-1.444	-1.727	0.000
28	A	28	ILE	0	-0.051	-0.024	4.026	0.878	1.098	0.001	-0.073	-0.148	0.000
29	A	29	SER	0	0.012	0.007	6.705	0.489	0.489	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.026	0.025	6.830	0.310	0.310	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.828	0.897	6.068	-0.499	-0.499	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.032	-0.025	8.718	0.259	0.259	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.014	-0.007	11.444	0.136	0.136	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.007	-0.011	8.136	-0.121	-0.121	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.077	-0.024	10.357	0.142	0.142	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.057	0.041	14.074	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.046	-0.026	17.405	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.076	-0.033	16.757	0.029	0.029	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.003	-0.018	13.595	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.001	-0.007	19.077	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.930	0.948	20.752	0.158	0.158	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.018	-0.005	21.499	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.805	-0.871	19.513	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.963	0.979	19.729	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.008	-0.005	13.184	0.043	0.043	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.009	0.001	16.016	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.008	0.008	9.849	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.026	0.010	10.812	0.100	0.100	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.026	0.011	7.686	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.815	-0.908	6.031	1.190	1.190	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.008	0.027	8.975	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.022	-0.013	10.898	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.006	-0.005	12.549	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.906	0.971	10.112	0.121	0.121	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.837	0.922	7.790	0.472	0.472	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.029	0.028	11.902	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.041	0.003	14.351	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.760	-0.864	9.918	-0.759	-0.759	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.046	-0.016	12.013	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.015	-0.004	13.767	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.902	0.921	11.343	0.880	0.880	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.021	0.031	8.420	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.010	-0.015	11.052	0.022	0.022	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.072	-0.032	14.426	0.038	0.038	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.013	0.002	9.754	0.107	0.107	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.000	-0.010	10.687	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.865	0.935	13.636	0.344	0.344	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.071	-0.041	15.964	0.099	0.099	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.039	-0.013	11.475	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.063	-0.022	15.886	0.039	0.039	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.010	0.010	13.784	0.042	0.042	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.798	-0.884	16.974	-0.257	-0.257	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.005	-0.001	14.530	0.039	0.039	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.050	-0.026	17.391	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.035	0.004	18.402	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.026	0.022	14.521	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.042	-0.036	14.805	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.007	0.006	14.503	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.039	0.012	11.579	0.048	0.048	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.947	0.960	15.909	-0.338	-0.338	0.000	0.000	0.000	0.000
81	A	91	VAL	0	0.017	-0.002	15.681	0.021	0.021	0.000	0.000	0.000	0.000
82	A	92	GLN	0	-0.039	0.001	17.712	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.048	0.005	18.959	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.928	0.961	19.049	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.014	0.005	20.085	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	96	THR	0	-0.008	-0.001	20.783	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	VAL	0	-0.007	0.001	18.293	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	98	GLU	-1	-0.814	-0.893	21.724	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	99	SER	0	-0.028	-0.016	21.870	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.069	-0.035	24.068	0.015	0.015	0.000	0.000	0.000	0.000
91	A	101	GLY	0	0.011	-0.005	25.448	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	102	LYS	1	0.979	0.986	23.881	0.232	0.232	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.001	0.018	27.852	0.005	0.005	0.000	0.000	0.000	0.000
94	A	104	ILE	0	-0.016	-0.001	27.738	0.006	0.006	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.966	0.976	31.666	0.084	0.084	0.000	0.000	0.000	0.000
96	A	106	ARG	1	0.873	0.911	28.719	0.072	0.072	0.000	0.000	0.000	0.000
97	A	107	ASN	0	0.014	0.010	33.875	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	108	ILE	0	0.005	0.013	27.798	0.002	0.002	0.000	0.000	0.000	0.000
99	A	109	ARG	1	0.979	0.980	30.474	0.025	0.025	0.000	0.000	0.000	0.000
100	A	110	SER	0	0.002	-0.007	28.948	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	111	GLY	0	0.022	0.015	25.897	0.007	0.007	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.019	0.002	24.861	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	113	THR	0	0.053	0.012	20.253	0.002	0.002	0.000	0.000	0.000	0.000
104	A	114	VAL	0	-0.007	0.011	22.734	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	115	VAL	0	0.013	0.017	17.311	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	116	HIS	0	-0.012	-0.018	20.744	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	117	SER	0	0.005	-0.008	18.048	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	118	GLY	0	0.046	0.026	20.084	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.843	-0.906	23.558	-0.180	-0.180	0.000	0.000	0.000	0.000
110	A	120	VAL	0	-0.059	-0.033	24.972	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	121	ILE	0	0.009	0.011	27.792	0.008	0.008	0.000	0.000	0.000	0.000
112	A	122	VAL	0	-0.012	-0.013	30.291	0.001	0.001	0.000	0.000	0.000	0.000
113	A	123	PHE	0	-0.017	-0.005	32.787	0.004	0.004	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.029	0.002	36.150	0.004	0.004	0.000	0.000	0.000	0.000
115	A	125	ASN	0	-0.014	0.008	35.478	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	126	VAL	0	0.047	0.039	29.371	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	ASN	0	-0.041	-0.035	32.213	0.006	0.006	0.000	0.000	0.000	0.000
118	A	128	LYS	1	1.035	0.993	30.970	0.010	0.010	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.037	0.038	28.675	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	130	ALA	0	-0.041	-0.005	26.954	0.001	0.001	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.859	-0.918	21.572	-0.117	-0.117	0.000	0.000	0.000	0.000
122	A	132	ILE	0	-0.009	-0.006	24.182	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.016	0.001	17.624	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	134	ALA	0	0.034	-0.002	21.090	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	135	GLY	0	-0.021	-0.020	19.906	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	136	GLY	0	0.050	0.034	20.601	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	137	SER	0	0.082	0.039	24.245	0.009	0.009	0.000	0.000	0.000	0.000
128	A	138	VAL	0	-0.053	-0.026	26.438	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	139	VAL	0	0.014	0.017	28.980	0.009	0.009	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.031	-0.028	31.623	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	141	PHE	0	0.000	-0.008	33.939	0.005	0.005	0.000	0.000	0.000	0.000
132	A	142	GLY	0	0.041	-0.007	37.458	0.004	0.004	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.931	0.973	37.484	0.030	0.030	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.003	-0.010	32.698	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	GLN	0	-0.038	-0.059	33.212	0.006	0.006	0.000	0.000	0.000	0.000
136	A	146	GLY	0	-0.002	0.019	29.195	0.003	0.003	0.000	0.000	0.000	0.000
137	A	147	ASN	0	0.001	-0.001	25.134	0.003	0.003	0.000	0.000	0.000	0.000
138	A	148	ILE	0	0.019	0.002	25.928	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.861	0.913	20.410	0.144	0.144	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.045	0.024	22.640	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.020	-0.003	22.834	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.103	-0.038	17.503	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.081	-0.027	16.528	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.932	-0.967	18.795	-0.218	-0.218	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.002	0.007	22.012	0.008	0.008	0.000	0.000	0.000	0.000
146	A	156	GLY	0	-0.018	-0.042	22.989	0.011	0.011	0.000	0.000	0.000	0.000
147	A	157	GLN	0	-0.024	-0.007	26.156	0.023	0.023	0.000	0.000	0.000	0.000
148	A	158	ALA	0	0.019	0.043	25.427	0.007	0.007	0.000	0.000	0.000	0.000
149	A	159	VAL	0	0.009	-0.007	27.495	0.010	0.010	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.015	-0.006	28.112	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	161	ALA	0	0.013	0.013	30.735	0.008	0.008	0.000	0.000	0.000	0.000
152	A	162	ALA	0	-0.027	-0.013	33.810	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.009	0.015	36.134	0.002	0.002	0.000	0.000	0.000	0.000
154	A	164	ASP	-1	-0.803	-0.899	38.472	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.006	0.010	32.903	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	166	GLN	0	-0.027	-0.034	36.429	0.004	0.004	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.001	-0.012	30.819	0.003	0.003	0.000	0.000	0.000	0.000
158	A	168	SER	0	-0.087	-0.026	29.600	0.006	0.006	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.028	-0.015	24.729	0.003	0.003	0.000	0.000	0.000	0.000
160	A	170	ILE	0	0.021	0.014	27.596	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	171	GLN	0	-0.015	-0.008	19.570	0.011	0.011	0.000	0.000	0.000	0.000
162	A	172	ILE	0	0.019	0.011	24.599	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.006	0.021	21.216	0.006	0.006	0.000	0.000	0.000	0.000
164	A	174	GLY	0	0.003	-0.009	21.114	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	175	PHE	0	-0.039	-0.008	22.033	0.016	0.016	0.000	0.000	0.000	0.000
166	A	176	ILE	0	0.030	-0.010	22.592	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	177	THR	0	-0.004	0.006	26.702	0.010	0.010	0.000	0.000	0.000	0.000
168	A	178	HIS	0	0.009	-0.005	27.522	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.047	-0.013	31.931	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.891	0.959	34.321	0.033	0.033	0.000	0.000	0.000	0.000
171	A	181	GLY	0	0.029	0.018	36.647	0.000	0.000	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.926	-0.956	39.096	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.964	-0.990	42.332	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	184	ASN	0	-0.072	-0.037	42.937	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	185	VAL	0	0.048	0.041	42.873	0.000	0.000	0.000	0.000	0.000	0.000
176	A	186	PRO	0	-0.037	-0.007	40.546	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.014	-0.004	38.357	0.001	0.001	0.000	0.000	0.000	0.000
178	A	188	ILE	0	-0.027	-0.023	34.680	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	189	ALA	0	0.001	-0.005	31.792	0.003	0.003	0.000	0.000	0.000	0.000
180	A	190	HIS	0	-0.016	-0.027	31.251	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	191	VAL	0	0.016	0.018	27.749	0.007	0.007	0.000	0.000	0.000	0.000
182	A	192	LYS	1	0.954	0.991	31.187	0.075	0.075	0.000	0.000	0.000	0.000
183	A	193	GLY	0	-0.007	-0.010	34.038	0.003	0.003	0.000	0.000	0.000	0.000
184	A	194	ASN	0	-0.041	-0.027	29.365	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.945	0.970	30.585	0.068	0.068	0.000	0.000	0.000	0.000
186	A	196	ILE	0	0.003	0.015	27.357	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.047	-0.025	31.728	0.008	0.008	0.000	0.000	0.000	0.000
188	A	198	ILE	0	0.015	0.000	33.980	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.824	-0.897	36.854	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	200	PRO	0	0.037	0.023	39.604	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	201	PHE	0	0.044	-0.027	41.010	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.942	-0.962	41.970	-0.056	-0.056	0.000	0.000	0.000	0.000
193	A	203	LYS	1	0.893	0.941	43.764	0.050	0.050	0.000	0.000	0.000	0.000
194	A	204	VAL	0	-0.040	0.013	38.025	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	205	SER	0	-0.042	-0.013	39.990	0.001	0.001	0.000	0.000	0.000	0.000
196	A	206	PHE	0	0.027	0.010	34.876	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:1:MET)