FMO DATABASE

FMODB ID: ZYJ2N

Calculation Name: 4EQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EQ6

Chain ID: A

ChEMBL ID:

UniProt ID: P40465

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2300067.565395
FMO2-HF: Nuclear repulsion	2221207.926688
FMO2-HF: Total energy	-78859.638707
FMO2-MP2: Total energy	-79091.046638

3D Structure Molmil

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.
-11.238	-1.548	4.344	-4.481	-9.55	-0.015

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 : -0.001 / q_NPA : 0.000

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	TYR	0	0.027	-0.017	3.810	-0.456	2.636	0.115	-1.458	-1.748	-0.001
4	A	4	GLU	-1	-0.928	-0.982	5.774	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.919	-0.943	2.585	-1.613	-0.877	1.555	-0.677	-1.615	-0.006
6	A	6	LEU	0	-0.127	-0.054	2.507	-4.446	-2.113	2.268	-1.469	-3.131	-0.007
7	A	7	GLU	-1	-0.902	-0.945	4.544	-2.000	-1.986	0.008	0.096	-0.118	0.000
8	A	8	LEU	0	-0.059	-0.021	7.100	0.185	0.185	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.040	-0.028	10.126	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.005	0.012	4.184	-0.147	-0.016	-0.001	-0.007	-0.124	0.000
11	A	11	ILE	0	-0.007	-0.004	7.494	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.003	-0.002	5.469	0.285	0.285	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.004	-0.008	8.186	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.038	-0.025	11.009	0.106	0.106	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.021	0.054	8.462	0.078	0.078	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.016	-0.011	10.382	-0.135	-0.135	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.029	0.995	10.878	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.029	-0.020	11.741	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	19	LYS	1	1.007	1.001	6.635	-2.333	-2.333	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.064	0.062	6.550	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.045	-0.024	8.139	-0.227	-0.227	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.026	-0.015	6.503	0.127	0.127	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.055	0.035	2.612	-0.914	0.337	0.268	-0.369	-1.150	0.001
24	A	24	ILE	0	0.025	0.011	5.070	-0.374	-0.377	-0.001	-0.002	0.006	0.000
25	A	25	LYS	1	0.889	0.951	8.393	0.179	0.179	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.025	-0.028	3.553	-0.036	0.322	0.004	-0.098	-0.263	0.000
27	A	27	ASN	0	0.021	0.005	3.949	0.383	0.706	-0.001	-0.159	-0.162	0.000
28	A	28	LEU	0	-0.060	-0.036	7.891	0.199	0.199	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.078	-0.027	10.768	0.117	0.117	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.976	1.017	10.141	0.615	0.615	0.000	0.000	0.000	0.000
31	A	31	DGL	-1	-0.875	-0.936	12.518	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.040	-0.029	15.650	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.033	0.037	12.858	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.045	-0.021	16.225	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.024	0.014	9.911	0.040	0.040	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.037	-0.025	13.100	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.015	0.006	9.966	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.010	-0.010	12.829	0.038	0.038	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.013	0.000	12.766	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.017	-0.010	15.166	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.661	-0.786	16.629	0.122	0.122	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.008	0.009	18.716	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.111	-0.108	20.508	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.055	-0.012	21.403	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.037	-0.048	18.764	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.005	0.014	13.703	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.016	0.005	13.813	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.058	0.009	16.633	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.018	0.010	18.869	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.007	-0.026	15.805	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.063	0.018	12.001	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.022	0.012	15.739	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.901	0.968	17.293	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.072	-0.055	12.328	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.024	0.003	12.865	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.049	0.039	15.949	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.012	0.007	19.777	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.019	-0.011	21.363	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.027	0.006	19.519	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.071	0.028	21.415	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.901	-0.957	17.782	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.007	-0.024	16.352	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.001	0.012	18.151	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.911	0.929	15.425	0.303	0.303	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.003	0.001	12.795	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.059	-0.054	16.092	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.912	-0.944	18.470	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.054	-0.007	15.967	0.019	0.019	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.014	0.022	13.913	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.827	0.891	16.444	0.134	0.134	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.018	0.010	17.354	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.029	19.395	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.005	0.015	20.405	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.013	0.002	21.334	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.037	0.003	23.083	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.853	-0.914	25.640	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	-0.008	22.620	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.866	-0.929	24.932	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.856	-0.925	25.145	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.041	0.010	18.386	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.028	0.000	21.808	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.019	-0.001	24.107	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.046	-0.026	19.507	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.010	0.003	19.631	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.050	-0.024	20.945	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.968	0.992	22.158	0.039	0.039	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.022	0.006	16.433	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.008	0.005	20.156	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.033	-0.024	21.768	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.005	-0.001	19.979	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.010	0.004	16.531	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.008	-0.006	20.746	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.031	-0.016	24.115	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.028	-0.002	21.232	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.878	0.913	19.462	0.126	0.126	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.025	-0.015	24.043	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.073	-0.047	26.990	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.008	0.022	24.524	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.060	-0.015	25.624	0.001	0.001	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.907	-0.950	19.864	-0.163	-0.163	0.000	0.000	0.000	0.000
101	A	109	PRO	0	0.050	0.041	16.488	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.048	-0.020	16.470	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.854	0.934	11.123	0.311	0.311	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.002	-0.004	12.596	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	113	ILE	0	0.030	0.013	6.979	0.008	0.008	0.000	0.000	0.000	0.000
106	A	114	LEU	0	-0.029	-0.009	10.069	0.010	0.010	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.051	-0.051	7.900	0.060	0.060	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.002	-0.007	11.539	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	117	ASN	0	0.026	0.014	13.719	0.056	0.056	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.077	0.037	15.428	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.057	0.016	16.702	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.834	-0.938	18.989	0.124	0.124	0.000	0.000	0.000	0.000
113	A	121	VAL	0	-0.053	-0.020	21.112	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.020	0.009	19.162	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	123	PHE	0	0.022	0.002	22.769	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.916	0.958	24.568	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	125	ASN	0	-0.006	-0.011	27.002	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	126	SER	0	0.040	0.012	27.108	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.062	-0.028	28.701	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	128	PHE	0	-0.047	-0.014	30.584	0.001	0.001	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.839	0.914	30.850	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.039	-0.009	31.973	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	131	SER	0	0.044	0.020	33.655	0.002	0.002	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.075	0.027	30.693	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	GLN	0	0.012	0.018	29.899	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.962	0.993	30.464	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.044	0.015	27.275	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	136	HIS	0	-0.053	-0.049	25.703	0.003	0.003	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.882	-0.936	25.603	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.008	0.014	25.766	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.016	-0.008	19.637	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.876	0.941	21.478	0.017	0.017	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.839	-0.924	22.192	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.064	-0.034	19.540	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.001	-0.001	16.127	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.016	-0.002	17.887	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.931	0.983	19.860	0.035	0.035	0.000	0.000	0.000	0.000
138	A	146	LEU	0	0.016	-0.013	15.516	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.781	0.879	12.487	0.125	0.125	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.008	0.001	16.265	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	149	MET	0	-0.085	-0.034	17.390	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.001	-0.004	13.775	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	151	ASN	0	-0.046	-0.035	13.990	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.871	-0.896	15.671	-0.135	-0.135	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.906	-0.947	17.069	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	154	ASN	0	-0.095	-0.057	18.685	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.831	-0.913	16.058	-0.262	-0.262	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.079	-0.055	17.632	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	157	ALA	0	-0.002	0.003	17.309	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.004	0.011	13.347	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	159	ILE	0	-0.020	-0.015	12.550	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.939	0.988	7.930	0.171	0.171	0.000	0.000	0.000	0.000
153	A	161	THR	0	0.014	0.004	9.899	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	162	LEU	0	-0.021	-0.004	4.918	0.039	0.039	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.024	-0.016	8.903	-0.047	-0.047	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.842	-0.910	10.540	0.388	0.388	0.000	0.000	0.000	0.000
157	A	165	PHE	0	-0.009	-0.021	11.994	-0.069	-0.069	0.000	0.000	0.000	0.000
158	A	166	PRO	0	0.026	0.032	13.963	0.070	0.070	0.000	0.000	0.000	0.000
159	A	167	LYS	1	1.003	0.995	15.017	-0.468	-0.468	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.898	-0.961	16.265	0.231	0.231	0.000	0.000	0.000	0.000
161	A	169	GLN	0	-0.085	-0.044	17.900	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.030	0.015	13.294	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.022	0.006	17.377	0.008	0.008	0.000	0.000	0.000	0.000
164	A	172	ASP	-1	-0.803	-0.896	19.589	0.089	0.089	0.000	0.000	0.000	0.000
165	A	173	TYR	0	-0.060	-0.020	11.388	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	174	TYR	0	-0.059	-0.052	12.953	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.004	0.011	17.809	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.928	0.981	14.482	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.807	0.893	13.642	-0.349	-0.349	0.000	0.000	0.000	0.000
170	A	178	ASN	0	0.032	0.050	19.316	0.015	0.015	0.000	0.000	0.000	0.000
171	A	192	ARG	1	0.878	0.922	22.637	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	193	ILE	0	0.010	0.023	29.382	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	194	LYS	1	0.751	0.861	23.175	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	195	ASN	0	-0.009	-0.006	29.152	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	196	GLY	0	0.030	0.015	27.885	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	197	ASP	-1	-0.838	-0.894	22.224	0.056	0.056	0.000	0.000	0.000	0.000
177	A	198	SER	0	-0.018	-0.011	19.999	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	199	LEU	0	0.042	0.012	18.171	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	200	ALA	0	0.039	0.022	15.840	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	201	GLU	-1	-0.755	-0.880	16.311	0.106	0.106	0.000	0.000	0.000	0.000
181	A	202	TYR	0	-0.010	-0.004	18.347	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	203	ILE	0	0.027	0.001	14.248	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	204	TRP	0	-0.006	-0.007	12.231	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.791	0.886	14.633	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	206	TYR	0	-0.044	-0.021	17.376	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	207	TYR	0	-0.014	-0.015	16.269	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	208	ALA	0	-0.008	0.003	10.957	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.742	-0.846	8.737	-0.199	-0.199	0.000	0.000	0.000	0.000
189	A	210	SER	0	0.008	0.005	5.341	0.023	0.023	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.032	-0.014	7.677	0.117	0.117	0.000	0.000	0.000	0.000
191	A	212	PHE	0	0.004	0.005	3.614	-0.911	0.544	0.129	-0.338	-1.245	-0.002
192	A	213	GLU	-1	-0.863	-0.960	5.853	1.068	1.068	0.000	0.000	0.000	0.000

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