FMO DATABASE

FMODB ID: 3JYRL

Calculation Name: 4OXP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OXP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A749

Base Structure: X-ray

Registration Date: 2023-09-24

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2321501.804651
FMO2-HF: Nuclear repulsion	2241142.848915
FMO2-HF: Total energy	-80358.955736
FMO2-MP2: Total energy	-80595.877933

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:36:LYS)

Summations of interaction energy for fragment #1(A:36:LYS)

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.
-90.622	-87.637	25.827	-16.091	-12.722	-0.184

Interaction energy analysis for fragmet #1(A:36:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.894

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	38	LEU	0	0.045	0.002	2.519	-12.165	-7.736	1.078	-2.131	-3.376	-0.005
4	A	39	ARG	1	0.873	0.933	5.019	28.780	28.894	-0.001	-0.005	-0.108	0.000
5	A	40	GLY	0	0.020	0.013	8.165	-1.105	-1.105	0.000	0.000	0.000	0.000
6	A	41	ASN	0	0.046	0.024	2.835	8.365	8.971	0.011	-0.280	-0.338	-0.001
7	A	42	ILE	0	-0.077	-0.045	7.306	4.851	4.851	0.000	0.000	0.000	0.000
8	A	43	TYR	0	0.037	0.018	4.933	-3.128	-3.128	0.000	0.000	0.000	0.000
9	A	44	LEU	0	0.004	0.015	10.472	2.289	2.289	0.000	0.000	0.000	0.000
10	A	45	ALA	0	0.027	0.006	13.313	-0.818	-0.818	0.000	0.000	0.000	0.000
11	A	46	LYS	1	0.962	0.980	14.948	18.831	18.831	0.000	0.000	0.000	0.000
12	A	47	VAL	0	-0.030	-0.003	18.389	-0.407	-0.407	0.000	0.000	0.000	0.000
13	A	48	THR	0	-0.002	0.009	19.225	0.812	0.812	0.000	0.000	0.000	0.000
14	A	49	ARG	1	0.809	0.873	21.322	13.953	13.953	0.000	0.000	0.000	0.000
15	A	50	VAL	0	0.001	0.006	23.524	-0.488	-0.488	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.822	-0.904	24.847	-11.325	-11.325	0.000	0.000	0.000	0.000
17	A	52	PRO	0	0.011	0.000	27.391	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	53	SER	0	0.020	0.008	29.769	0.239	0.239	0.000	0.000	0.000	0.000
19	A	54	LEU	0	-0.011	-0.008	24.463	0.038	0.038	0.000	0.000	0.000	0.000
20	A	55	GLN	0	-0.023	0.001	27.184	-0.245	-0.245	0.000	0.000	0.000	0.000
21	A	56	ALA	0	0.013	0.013	22.856	-0.315	-0.315	0.000	0.000	0.000	0.000
22	A	57	ALA	0	0.025	0.020	21.972	0.448	0.448	0.000	0.000	0.000	0.000
23	A	58	PHE	0	-0.011	-0.003	18.337	-0.510	-0.510	0.000	0.000	0.000	0.000
24	A	59	ILE	0	0.001	-0.007	14.974	0.596	0.596	0.000	0.000	0.000	0.000
25	A	60	GLU	-1	-0.860	-0.946	13.585	-22.419	-22.419	0.000	0.000	0.000	0.000
26	A	61	TYR	0	-0.029	-0.030	7.902	0.555	0.555	0.000	0.000	0.000	0.000
27	A	62	GLY	0	0.047	0.025	9.573	-2.345	-2.345	0.000	0.000	0.000	0.000
28	A	63	GLY	0	-0.017	0.017	8.071	-2.685	-2.685	0.000	0.000	0.000	0.000
29	A	64	ASN	0	-0.055	-0.039	6.877	2.559	2.559	0.000	0.000	0.000	0.000
30	A	65	ARG	1	0.860	0.944	10.545	20.746	20.746	0.000	0.000	0.000	0.000
31	A	66	HIS	0	-0.002	-0.002	12.596	-0.490	-0.490	0.000	0.000	0.000	0.000
32	A	67	GLY	0	0.009	0.002	14.044	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	68	PHE	0	-0.066	-0.046	14.605	1.195	1.195	0.000	0.000	0.000	0.000
34	A	69	LEU	0	0.017	-0.004	17.616	-0.607	-0.607	0.000	0.000	0.000	0.000
35	A	70	ALA	0	0.050	0.040	19.666	0.720	0.720	0.000	0.000	0.000	0.000
36	A	71	PHE	0	0.078	0.022	22.963	-0.376	-0.376	0.000	0.000	0.000	0.000
37	A	72	ASN	0	0.009	-0.006	24.607	0.113	0.113	0.000	0.000	0.000	0.000
38	A	73	GLU	-1	-0.862	-0.928	20.344	-14.373	-14.373	0.000	0.000	0.000	0.000
39	A	74	ILE	0	-0.028	-0.002	21.151	-0.774	-0.774	0.000	0.000	0.000	0.000
40	A	75	HIS	0	0.011	0.031	22.434	0.748	0.748	0.000	0.000	0.000	0.000
41	A	76	PRO	0	0.101	0.017	24.249	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	77	ASP	-1	-0.864	-0.934	24.907	-11.621	-11.621	0.000	0.000	0.000	0.000
43	A	78	TYR	0	-0.023	-0.016	19.178	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	79	TYR	0	-0.021	-0.005	25.332	0.228	0.228	0.000	0.000	0.000	0.000
45	A	80	GLN	0	-0.045	-0.027	27.174	0.554	0.554	0.000	0.000	0.000	0.000
46	A	81	ILE	0	-0.007	0.001	30.777	0.242	0.242	0.000	0.000	0.000	0.000
47	A	82	PRO	0	0.058	0.026	33.780	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	83	VAL	0	0.076	0.025	33.776	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	84	ALA	0	0.017	0.004	35.411	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	85	ASP	-1	-0.862	-0.900	36.003	-8.595	-8.595	0.000	0.000	0.000	0.000
51	A	86	ARG	1	0.849	0.908	29.318	10.753	10.753	0.000	0.000	0.000	0.000
52	A	87	GLU	-1	-0.795	-0.884	33.271	-8.906	-8.906	0.000	0.000	0.000	0.000
53	A	88	ALA	0	-0.040	-0.005	35.604	0.019	0.019	0.000	0.000	0.000	0.000
54	A	89	LEU	0	-0.024	-0.013	32.477	0.076	0.076	0.000	0.000	0.000	0.000
55	A	90	MET	0	-0.057	-0.012	27.991	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	91	ARG	1	0.848	0.901	32.996	8.455	8.455	0.000	0.000	0.000	0.000
57	A	92	ASP	-1	-0.778	-0.870	33.928	-9.390	-9.390	0.000	0.000	0.000	0.000
58	A	93	ASP	-1	-0.888	-0.908	36.416	-7.898	-7.898	0.000	0.000	0.000	0.000
59	A	129	ASP	-1	-0.829	-0.916	32.379	-10.075	-10.075	0.000	0.000	0.000	0.000
60	A	130	VAL	0	0.028	0.011	33.532	0.019	0.019	0.000	0.000	0.000	0.000
61	A	131	GLU	-1	-0.767	-0.844	27.345	-11.968	-11.968	0.000	0.000	0.000	0.000
62	A	132	GLU	-1	-0.738	-0.861	31.681	-9.224	-9.224	0.000	0.000	0.000	0.000
63	A	133	GLU	-1	-0.806	-0.861	34.355	-8.501	-8.501	0.000	0.000	0.000	0.000
64	A	134	LEU	0	-0.020	-0.015	27.948	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	135	ALA	0	-0.050	-0.019	30.854	-0.185	-0.185	0.000	0.000	0.000	0.000
66	A	136	ARG	1	0.799	0.847	31.821	8.436	8.436	0.000	0.000	0.000	0.000
67	A	137	ARG	1	0.838	0.916	29.611	10.323	10.323	0.000	0.000	0.000	0.000
68	A	138	LYS	1	0.834	0.915	23.642	13.218	13.218	0.000	0.000	0.000	0.000
69	A	139	ARG	1	0.827	0.888	30.694	9.290	9.290	0.000	0.000	0.000	0.000
70	A	140	ARG	1	0.761	0.867	33.568	9.035	9.035	0.000	0.000	0.000	0.000
71	A	141	LEU	0	0.000	-0.002	29.540	0.187	0.187	0.000	0.000	0.000	0.000
72	A	142	MET	0	-0.035	-0.005	29.018	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	143	ARG	1	0.937	0.977	32.698	8.364	8.364	0.000	0.000	0.000	0.000
74	A	144	LYS	1	0.838	0.934	35.705	8.855	8.855	0.000	0.000	0.000	0.000
75	A	145	TYR	0	-0.039	-0.040	32.677	0.110	0.110	0.000	0.000	0.000	0.000
76	A	146	LYS	1	0.883	0.933	32.772	8.669	8.669	0.000	0.000	0.000	0.000
77	A	147	ILE	0	0.015	0.014	25.109	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	148	GLN	0	0.061	0.015	29.624	-0.421	-0.421	0.000	0.000	0.000	0.000
79	A	149	GLU	-1	-0.846	-0.915	31.285	-8.738	-8.738	0.000	0.000	0.000	0.000
80	A	150	VAL	0	-0.019	0.018	28.937	0.115	0.115	0.000	0.000	0.000	0.000
81	A	151	ILE	0	0.028	0.028	24.478	-0.357	-0.357	0.000	0.000	0.000	0.000
82	A	152	ARG	1	0.873	0.929	26.657	10.420	10.420	0.000	0.000	0.000	0.000
83	A	153	ARG	1	0.951	0.957	24.632	11.058	11.058	0.000	0.000	0.000	0.000
84	A	154	ARG	1	0.909	0.940	22.744	12.379	12.379	0.000	0.000	0.000	0.000
85	A	155	GLN	0	0.032	0.041	22.788	0.141	0.141	0.000	0.000	0.000	0.000
86	A	156	ILE	0	0.025	0.005	17.971	-0.499	-0.499	0.000	0.000	0.000	0.000
87	A	157	MET	0	-0.045	-0.015	18.102	1.040	1.040	0.000	0.000	0.000	0.000
88	A	158	LEU	0	0.036	0.032	13.713	-1.021	-1.021	0.000	0.000	0.000	0.000
89	A	159	VAL	0	-0.070	-0.037	12.430	1.275	1.275	0.000	0.000	0.000	0.000
90	A	160	GLN	0	0.031	0.005	11.314	0.141	0.141	0.000	0.000	0.000	0.000
91	A	161	VAL	0	-0.025	-0.008	8.163	2.532	2.532	0.000	0.000	0.000	0.000
92	A	162	VAL	0	0.003	0.010	11.161	0.034	0.034	0.000	0.000	0.000	0.000
93	A	163	LYS	1	0.798	0.888	12.665	20.885	20.885	0.000	0.000	0.000	0.000
94	A	164	GLU	-1	-0.741	-0.876	7.043	-34.984	-34.984	0.000	0.000	0.000	0.000
95	A	165	GLU	-1	-0.833	-0.906	8.320	-24.298	-24.298	0.000	0.000	0.000	0.000
96	A	166	ARG	1	0.947	0.960	8.754	18.764	18.764	0.000	0.000	0.000	0.000
97	A	167	GLY	0	0.043	0.023	10.087	1.506	1.506	0.000	0.000	0.000	0.000
98	A	168	ASN	0	0.052	0.019	11.890	-1.207	-1.207	0.000	0.000	0.000	0.000
99	A	169	LYS	1	0.929	0.965	14.036	15.857	15.857	0.000	0.000	0.000	0.000
100	A	170	GLY	0	0.110	0.063	12.507	-1.073	-1.073	0.000	0.000	0.000	0.000
101	A	171	ALA	0	0.002	0.001	10.138	1.051	1.051	0.000	0.000	0.000	0.000
102	A	172	VAL	0	-0.047	-0.022	12.159	1.423	1.423	0.000	0.000	0.000	0.000
103	A	173	LEU	0	0.027	0.024	12.087	-1.469	-1.469	0.000	0.000	0.000	0.000
104	A	174	THR	0	-0.002	-0.010	15.325	1.639	1.639	0.000	0.000	0.000	0.000
105	A	175	THR	0	0.016	0.001	16.045	-0.854	-0.854	0.000	0.000	0.000	0.000
106	A	176	TYR	0	-0.034	-0.014	18.391	0.467	0.467	0.000	0.000	0.000	0.000
107	A	177	LEU	0	0.008	0.013	14.497	-0.362	-0.362	0.000	0.000	0.000	0.000
108	A	178	SER	0	-0.075	-0.053	15.564	1.361	1.361	0.000	0.000	0.000	0.000
109	A	179	LEU	0	0.073	0.047	13.736	-1.367	-1.367	0.000	0.000	0.000	0.000
110	A	180	ALA	0	-0.006	-0.011	14.916	1.905	1.905	0.000	0.000	0.000	0.000
111	A	181	GLY	0	0.078	0.056	15.827	-0.850	-0.850	0.000	0.000	0.000	0.000
112	A	182	ARG	1	0.921	0.944	18.433	14.017	14.017	0.000	0.000	0.000	0.000
113	A	183	TYR	0	-0.079	-0.088	20.141	0.229	0.229	0.000	0.000	0.000	0.000
114	A	184	GLY	0	-0.009	-0.003	21.620	0.684	0.684	0.000	0.000	0.000	0.000
115	A	185	VAL	0	-0.011	0.016	18.122	-0.794	-0.794	0.000	0.000	0.000	0.000
116	A	186	LEU	0	0.037	0.022	19.418	1.023	1.023	0.000	0.000	0.000	0.000
117	A	187	MET	0	-0.028	-0.010	19.144	-1.068	-1.068	0.000	0.000	0.000	0.000
118	A	188	PRO	0	0.020	0.008	18.452	0.943	0.943	0.000	0.000	0.000	0.000
119	A	189	ASN	0	0.034	0.007	20.304	0.735	0.735	0.000	0.000	0.000	0.000
120	A	190	THR	0	-0.001	0.000	22.311	0.332	0.332	0.000	0.000	0.000	0.000
121	A	191	ALA	0	0.034	0.026	24.821	0.043	0.043	0.000	0.000	0.000	0.000
122	A	192	ARG	1	0.805	0.880	25.759	12.399	12.399	0.000	0.000	0.000	0.000
123	A	193	GLY	0	0.034	0.022	28.796	0.230	0.230	0.000	0.000	0.000	0.000
124	A	194	GLY	0	-0.085	-0.015	27.819	0.023	0.023	0.000	0.000	0.000	0.000
125	A	195	GLY	0	-0.011	-0.023	28.338	0.543	0.543	0.000	0.000	0.000	0.000
126	A	196	ILE	0	-0.031	-0.006	28.408	-0.354	-0.354	0.000	0.000	0.000	0.000
127	A	197	SER	0	0.045	0.028	25.547	0.075	0.075	0.000	0.000	0.000	0.000
128	A	198	ARG	1	0.873	0.891	27.174	11.391	11.391	0.000	0.000	0.000	0.000
129	A	199	LYS	1	0.932	0.989	25.867	11.929	11.929	0.000	0.000	0.000	0.000
130	A	200	ILE	0	-0.031	-0.016	29.556	0.093	0.093	0.000	0.000	0.000	0.000
131	A	201	THR	0	-0.003	-0.022	32.162	0.227	0.227	0.000	0.000	0.000	0.000
132	A	202	ALA	0	0.047	0.025	34.814	0.269	0.269	0.000	0.000	0.000	0.000
133	A	203	VAL	0	0.058	0.011	36.879	-0.135	-0.135	0.000	0.000	0.000	0.000
134	A	204	THR	0	0.039	0.017	38.904	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	205	ASP	-1	-0.781	-0.875	33.795	-9.258	-9.258	0.000	0.000	0.000	0.000
136	A	206	ARG	1	0.963	1.012	34.582	8.661	8.661	0.000	0.000	0.000	0.000
137	A	207	LYS	1	0.982	0.986	35.641	7.530	7.530	0.000	0.000	0.000	0.000
138	A	208	ARG	1	0.913	0.971	32.753	9.463	9.463	0.000	0.000	0.000	0.000
139	A	209	LEU	0	-0.011	-0.016	30.633	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	210	LYS	1	0.920	0.974	33.592	9.325	9.325	0.000	0.000	0.000	0.000
141	A	211	SER	0	0.003	0.005	35.178	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	212	VAL	0	-0.006	-0.019	31.555	0.004	0.004	0.000	0.000	0.000	0.000
143	A	213	VAL	0	0.001	-0.022	29.605	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	214	GLN	0	0.009	0.021	31.908	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	215	SER	0	-0.029	-0.022	34.668	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	216	LEU	0	-0.097	-0.048	28.275	0.031	0.031	0.000	0.000	0.000	0.000
147	A	217	ASP	-1	-0.870	-0.912	31.394	-9.332	-9.332	0.000	0.000	0.000	0.000
148	A	218	VAL	0	-0.079	-0.040	27.154	-0.222	-0.222	0.000	0.000	0.000	0.000
149	A	219	PRO	0	0.040	0.009	27.450	0.255	0.255	0.000	0.000	0.000	0.000
150	A	220	GLN	0	-0.002	0.001	27.631	-0.473	-0.473	0.000	0.000	0.000	0.000
151	A	221	GLY	0	0.039	0.016	28.215	0.237	0.237	0.000	0.000	0.000	0.000
152	A	222	MET	0	-0.040	0.006	23.721	-0.540	-0.540	0.000	0.000	0.000	0.000
153	A	223	GLY	0	0.034	0.017	24.464	0.599	0.599	0.000	0.000	0.000	0.000
154	A	224	LEU	0	0.018	0.003	23.059	-0.511	-0.511	0.000	0.000	0.000	0.000
155	A	225	ILE	0	-0.007	-0.005	23.621	0.644	0.644	0.000	0.000	0.000	0.000
156	A	226	VAL	0	-0.007	0.002	23.911	-0.546	-0.546	0.000	0.000	0.000	0.000
157	A	227	ARG	1	0.895	0.900	18.643	16.706	16.706	0.000	0.000	0.000	0.000
158	A	228	THR	0	0.009	-0.012	24.414	0.220	0.220	0.000	0.000	0.000	0.000
159	A	229	ALA	0	0.009	0.019	22.930	0.426	0.426	0.000	0.000	0.000	0.000
160	A	230	GLY	0	0.040	-0.002	24.976	0.211	0.211	0.000	0.000	0.000	0.000
161	A	231	ALA	0	-0.010	0.002	27.145	0.393	0.393	0.000	0.000	0.000	0.000
162	A	232	LYS	1	0.818	0.897	30.139	9.561	9.561	0.000	0.000	0.000	0.000
163	A	233	ARG	1	0.881	0.959	27.110	11.537	11.537	0.000	0.000	0.000	0.000
164	A	234	THR	0	0.049	0.002	30.356	0.231	0.231	0.000	0.000	0.000	0.000
165	A	235	LYS	1	1.003	1.009	31.604	8.481	8.481	0.000	0.000	0.000	0.000
166	A	236	ALA	0	0.020	0.003	31.634	-0.101	-0.101	0.000	0.000	0.000	0.000
167	A	237	GLU	-1	-0.777	-0.861	26.468	-12.243	-12.243	0.000	0.000	0.000	0.000
168	A	238	ILE	0	0.008	0.002	26.538	-0.530	-0.530	0.000	0.000	0.000	0.000
169	A	239	LYS	1	0.902	0.946	26.679	9.592	9.592	0.000	0.000	0.000	0.000
170	A	240	ARG	1	0.883	0.922	25.689	10.948	10.948	0.000	0.000	0.000	0.000
171	A	241	ASP	-1	-0.797	-0.875	21.524	-15.562	-15.562	0.000	0.000	0.000	0.000
172	A	242	TYR	0	0.068	0.025	22.059	-0.766	-0.766	0.000	0.000	0.000	0.000
173	A	243	GLU	-1	-0.794	-0.882	23.187	-11.854	-11.854	0.000	0.000	0.000	0.000
174	A	244	TYR	0	-0.036	-0.017	14.859	0.176	0.176	0.000	0.000	0.000	0.000
175	A	245	LEU	0	0.014	0.004	17.541	-0.574	-0.574	0.000	0.000	0.000	0.000
176	A	246	LEU	0	-0.010	-0.007	19.450	-0.458	-0.458	0.000	0.000	0.000	0.000
177	A	247	ARG	1	0.925	0.961	20.831	13.485	13.485	0.000	0.000	0.000	0.000
178	A	248	LEU	0	0.024	0.039	13.202	-0.159	-0.159	0.000	0.000	0.000	0.000
179	A	249	TRP	0	0.023	-0.011	16.468	-1.149	-1.149	0.000	0.000	0.000	0.000
180	A	250	GLU	-1	-0.848	-0.914	18.342	-14.063	-14.063	0.000	0.000	0.000	0.000
181	A	251	ASN	0	0.025	0.010	15.890	0.683	0.683	0.000	0.000	0.000	0.000
182	A	252	ILE	0	-0.024	-0.003	12.942	-0.505	-0.505	0.000	0.000	0.000	0.000
183	A	253	ARG	1	0.844	0.903	15.404	13.921	13.921	0.000	0.000	0.000	0.000
184	A	254	GLU	-1	-0.909	-0.941	18.533	-14.837	-14.837	0.000	0.000	0.000	0.000
185	A	255	ASN	0	-0.004	-0.012	12.278	1.141	1.141	0.000	0.000	0.000	0.000
186	A	256	THR	0	-0.097	-0.055	15.020	-0.132	-0.132	0.000	0.000	0.000	0.000
187	A	257	LEU	0	-0.040	-0.014	16.536	0.380	0.380	0.000	0.000	0.000	0.000
188	A	258	HIS	0	-0.023	0.004	17.565	0.696	0.696	0.000	0.000	0.000	0.000
189	A	259	SER	0	-0.030	-0.015	14.263	-1.337	-1.337	0.000	0.000	0.000	0.000
190	A	260	ILE	0	-0.003	-0.019	15.381	1.148	1.148	0.000	0.000	0.000	0.000
191	A	261	ALA	0	-0.087	-0.015	14.785	-1.126	-1.126	0.000	0.000	0.000	0.000
192	A	262	PRO	0	-0.054	-0.030	11.740	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	263	ALA	0	0.101	0.039	10.356	-0.404	-0.404	0.000	0.000	0.000	0.000
194	A	264	LEU	0	-0.019	-0.009	3.763	1.170	1.348	0.002	-0.030	-0.150	0.000
195	A	265	ILE	0	-0.050	-0.025	7.856	1.439	1.439	0.000	0.000	0.000	0.000
196	A	266	TYR	0	-0.008	-0.046	8.493	2.106	2.106	0.000	0.000	0.000	0.000
197	A	267	GLU	-1	-0.758	-0.848	1.805	-166.695	-169.037	24.737	-13.645	-8.750	-0.178
198	A	268	GLU	-1	-0.903	-0.934	6.094	-23.478	-23.478	0.000	0.000	0.000	0.000
199	A	269	GLU	-1	-1.006	-0.988	6.762	-36.509	-36.509	0.000	0.000	0.000	0.000
200	A	270	ASP	-1	-0.997	-0.991	7.693	-28.147	-28.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:LYS)