FMO DATABASE

FMODB ID: JQJG9

Calculation Name: 4OXP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2320075.806493
FMO2-HF: Nuclear repulsion	2239719.069868
FMO2-HF: Total energy	-80356.736626
FMO2-MP2: Total energy	-80593.854267

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: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.
25.774	28.785	0.739	-1.074	-2.675	-0.001

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 : 0.985 / q_NPA : 0.970

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	0.048	0.001	2.492	-8.129	-5.510	0.741	-0.988	-2.371	-0.001
4	A	39	ARG	1	0.849	0.922	5.594	27.036	27.036	0.000	0.000	0.000	0.000
5	A	40	GLY	0	0.051	0.031	8.962	-0.164	-0.164	0.000	0.000	0.000	0.000
6	A	41	ASN	0	0.095	0.068	4.718	4.501	4.595	-0.001	-0.001	-0.092	0.000
7	A	42	ILE	0	-0.083	-0.049	9.084	2.463	2.463	0.000	0.000	0.000	0.000
8	A	43	TYR	0	0.043	0.030	5.351	-0.686	-0.686	0.000	0.000	0.000	0.000
9	A	44	LEU	0	-0.007	0.006	11.587	1.953	1.953	0.000	0.000	0.000	0.000
10	A	45	ALA	0	0.024	0.001	13.564	-1.132	-1.132	0.000	0.000	0.000	0.000
11	A	46	LYS	1	0.976	0.986	15.040	19.881	19.881	0.000	0.000	0.000	0.000
12	A	47	VAL	0	-0.039	-0.012	17.837	-0.586	-0.586	0.000	0.000	0.000	0.000
13	A	48	THR	0	-0.008	0.003	17.602	0.758	0.758	0.000	0.000	0.000	0.000
14	A	49	ARG	1	0.891	0.932	20.351	14.919	14.919	0.000	0.000	0.000	0.000
15	A	50	VAL	0	0.017	0.017	22.900	-0.478	-0.478	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.908	-0.972	24.666	-11.503	-11.503	0.000	0.000	0.000	0.000
17	A	52	PRO	0	0.015	0.005	26.895	0.005	0.005	0.000	0.000	0.000	0.000
18	A	53	SER	0	0.034	0.019	29.630	0.303	0.303	0.000	0.000	0.000	0.000
19	A	54	LEU	0	-0.027	-0.018	23.798	0.056	0.056	0.000	0.000	0.000	0.000
20	A	55	GLN	0	-0.031	-0.009	26.964	-0.161	-0.161	0.000	0.000	0.000	0.000
21	A	56	ALA	0	0.017	0.013	22.701	-0.247	-0.247	0.000	0.000	0.000	0.000
22	A	57	ALA	0	0.019	0.021	21.779	0.402	0.402	0.000	0.000	0.000	0.000
23	A	58	PHE	0	-0.014	-0.007	18.014	-0.486	-0.486	0.000	0.000	0.000	0.000
24	A	59	ILE	0	0.002	-0.001	14.555	0.667	0.667	0.000	0.000	0.000	0.000
25	A	60	GLU	-1	-0.867	-0.943	11.956	-25.710	-25.710	0.000	0.000	0.000	0.000
26	A	61	TYR	0	-0.010	-0.030	7.524	0.976	0.976	0.000	0.000	0.000	0.000
27	A	62	GLY	0	0.037	0.018	8.589	-1.781	-1.781	0.000	0.000	0.000	0.000
28	A	63	GLY	0	-0.024	0.011	6.661	-4.824	-4.824	0.000	0.000	0.000	0.000
29	A	64	ASN	0	-0.030	-0.014	6.548	2.831	2.831	0.000	0.000	0.000	0.000
30	A	65	ARG	1	0.874	0.950	9.429	24.243	24.243	0.000	0.000	0.000	0.000
31	A	66	HIS	0	-0.010	-0.002	11.732	-0.387	-0.387	0.000	0.000	0.000	0.000
32	A	67	GLY	0	0.009	0.005	13.871	-0.169	-0.169	0.000	0.000	0.000	0.000
33	A	68	PHE	0	-0.062	-0.046	14.299	1.231	1.231	0.000	0.000	0.000	0.000
34	A	69	LEU	0	0.019	0.003	17.555	-0.386	-0.386	0.000	0.000	0.000	0.000
35	A	70	ALA	0	0.054	0.040	19.747	0.661	0.661	0.000	0.000	0.000	0.000
36	A	71	PHE	0	0.070	0.018	22.964	-0.244	-0.244	0.000	0.000	0.000	0.000
37	A	72	ASN	0	-0.003	-0.016	25.228	-0.237	-0.237	0.000	0.000	0.000	0.000
38	A	73	GLU	-1	-0.900	-0.921	20.824	-14.034	-14.034	0.000	0.000	0.000	0.000
39	A	74	ILE	0	-0.035	-0.001	21.957	-0.625	-0.625	0.000	0.000	0.000	0.000
40	A	75	HIS	0	0.023	0.040	23.582	0.634	0.634	0.000	0.000	0.000	0.000
41	A	76	PRO	0	0.086	0.009	25.515	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	77	ASP	-1	-0.859	-0.943	26.324	-11.114	-11.114	0.000	0.000	0.000	0.000
43	A	78	TYR	0	-0.016	-0.007	20.628	-0.186	-0.186	0.000	0.000	0.000	0.000
44	A	79	TYR	0	-0.025	-0.003	26.394	0.149	0.149	0.000	0.000	0.000	0.000
45	A	80	GLN	0	-0.100	-0.070	27.482	0.462	0.462	0.000	0.000	0.000	0.000
46	A	81	ILE	0	-0.039	-0.015	31.425	0.203	0.203	0.000	0.000	0.000	0.000
47	A	82	PRO	0	0.069	0.038	34.727	-0.168	-0.168	0.000	0.000	0.000	0.000
48	A	83	VAL	0	0.071	0.023	34.913	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	84	ALA	0	-0.002	-0.002	36.692	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	85	ASP	-1	-0.915	-0.948	37.178	-8.053	-8.053	0.000	0.000	0.000	0.000
51	A	86	ARG	1	0.834	0.907	30.817	10.193	10.193	0.000	0.000	0.000	0.000
52	A	87	GLU	-1	-0.902	-0.952	34.888	-8.589	-8.589	0.000	0.000	0.000	0.000
53	A	88	ALA	0	-0.045	-0.011	37.317	0.044	0.044	0.000	0.000	0.000	0.000
54	A	89	LEU	0	-0.016	-0.013	33.765	0.054	0.054	0.000	0.000	0.000	0.000
55	A	90	MET	0	-0.076	-0.021	30.091	-0.181	-0.181	0.000	0.000	0.000	0.000
56	A	91	ARG	1	0.962	0.973	34.645	8.028	8.028	0.000	0.000	0.000	0.000
57	A	92	ASP	-1	-0.801	-0.884	35.916	-8.872	-8.872	0.000	0.000	0.000	0.000
58	A	93	ASP	-1	-0.965	-0.958	37.853	-7.422	-7.422	0.000	0.000	0.000	0.000
59	A	129	ASP	-1	-0.819	-0.904	33.135	-9.379	-9.379	0.000	0.000	0.000	0.000
60	A	130	VAL	0	0.021	0.003	34.671	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	131	GLU	-1	-0.827	-0.904	28.399	-10.934	-10.934	0.000	0.000	0.000	0.000
62	A	132	GLU	-1	-0.821	-0.906	32.587	-8.870	-8.870	0.000	0.000	0.000	0.000
63	A	133	GLU	-1	-0.785	-0.856	35.163	-8.105	-8.105	0.000	0.000	0.000	0.000
64	A	134	LEU	0	-0.019	-0.020	29.209	-0.096	-0.096	0.000	0.000	0.000	0.000
65	A	135	ALA	0	-0.061	-0.019	31.528	-0.214	-0.214	0.000	0.000	0.000	0.000
66	A	136	ARG	1	0.833	0.864	32.529	8.014	8.014	0.000	0.000	0.000	0.000
67	A	137	ARG	1	0.848	0.924	31.198	9.695	9.695	0.000	0.000	0.000	0.000
68	A	138	LYS	1	0.918	0.958	24.829	12.272	12.272	0.000	0.000	0.000	0.000
69	A	139	ARG	1	0.875	0.919	31.442	8.957	8.957	0.000	0.000	0.000	0.000
70	A	140	ARG	1	0.832	0.917	34.057	8.710	8.710	0.000	0.000	0.000	0.000
71	A	141	LEU	0	-0.001	-0.002	30.302	0.172	0.172	0.000	0.000	0.000	0.000
72	A	142	MET	0	-0.039	-0.010	28.360	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	143	ARG	1	0.937	0.978	33.061	8.086	8.086	0.000	0.000	0.000	0.000
74	A	144	LYS	1	0.917	0.968	36.458	8.246	8.246	0.000	0.000	0.000	0.000
75	A	145	TYR	0	0.039	0.025	33.242	0.111	0.111	0.000	0.000	0.000	0.000
76	A	146	LYS	1	0.937	0.973	32.943	8.619	8.619	0.000	0.000	0.000	0.000
77	A	147	ILE	0	0.017	0.019	25.156	0.012	0.012	0.000	0.000	0.000	0.000
78	A	148	GLN	0	0.070	0.022	29.727	-0.405	-0.405	0.000	0.000	0.000	0.000
79	A	149	GLU	-1	-0.894	-0.961	31.039	-8.684	-8.684	0.000	0.000	0.000	0.000
80	A	150	VAL	0	-0.026	0.013	29.747	0.116	0.116	0.000	0.000	0.000	0.000
81	A	151	ILE	0	0.045	0.043	24.650	-0.302	-0.302	0.000	0.000	0.000	0.000
82	A	152	ARG	1	0.893	0.939	26.744	10.357	10.357	0.000	0.000	0.000	0.000
83	A	153	ARG	1	0.938	0.944	24.023	11.484	11.484	0.000	0.000	0.000	0.000
84	A	154	ARG	1	0.922	0.950	22.136	12.910	12.910	0.000	0.000	0.000	0.000
85	A	155	GLN	0	0.033	0.048	22.471	0.068	0.068	0.000	0.000	0.000	0.000
86	A	156	ILE	0	0.027	0.007	18.327	-0.576	-0.576	0.000	0.000	0.000	0.000
87	A	157	MET	0	-0.050	-0.013	18.580	1.068	1.068	0.000	0.000	0.000	0.000
88	A	158	LEU	0	0.024	0.017	15.441	-1.032	-1.032	0.000	0.000	0.000	0.000
89	A	159	VAL	0	-0.077	-0.036	13.283	1.067	1.067	0.000	0.000	0.000	0.000
90	A	160	GLN	0	0.059	0.022	12.732	0.007	0.007	0.000	0.000	0.000	0.000
91	A	161	VAL	0	-0.027	-0.011	8.543	1.689	1.689	0.000	0.000	0.000	0.000
92	A	162	VAL	0	0.011	0.019	11.477	0.412	0.412	0.000	0.000	0.000	0.000
93	A	163	LYS	1	0.816	0.896	12.616	20.936	20.936	0.000	0.000	0.000	0.000
94	A	164	GLU	-1	-0.750	-0.877	6.558	-34.816	-34.816	0.000	0.000	0.000	0.000
95	A	165	GLU	-1	-0.861	-0.926	8.243	-29.205	-29.205	0.000	0.000	0.000	0.000
96	A	166	ARG	1	0.934	0.957	8.589	18.606	18.606	0.000	0.000	0.000	0.000
97	A	167	GLY	0	0.053	0.026	9.958	1.727	1.727	0.000	0.000	0.000	0.000
98	A	168	ASN	0	0.045	0.003	11.788	-1.974	-1.974	0.000	0.000	0.000	0.000
99	A	169	LYS	1	0.907	0.966	13.921	17.149	17.149	0.000	0.000	0.000	0.000
100	A	170	GLY	0	0.098	0.050	12.438	-1.235	-1.235	0.000	0.000	0.000	0.000
101	A	171	ALA	0	-0.007	0.002	9.915	1.347	1.347	0.000	0.000	0.000	0.000
102	A	172	VAL	0	-0.037	-0.026	11.944	1.433	1.433	0.000	0.000	0.000	0.000
103	A	173	LEU	0	0.047	0.032	12.401	-1.170	-1.170	0.000	0.000	0.000	0.000
104	A	174	THR	0	-0.007	-0.043	15.492	1.391	1.391	0.000	0.000	0.000	0.000
105	A	175	THR	0	0.016	-0.006	17.004	-0.686	-0.686	0.000	0.000	0.000	0.000
106	A	176	TYR	0	-0.041	-0.002	19.566	0.565	0.565	0.000	0.000	0.000	0.000
107	A	177	LEU	0	0.015	0.012	16.208	-0.279	-0.279	0.000	0.000	0.000	0.000
108	A	178	SER	0	-0.081	-0.066	17.235	1.102	1.102	0.000	0.000	0.000	0.000
109	A	179	LEU	0	0.053	0.038	15.835	-1.008	-1.008	0.000	0.000	0.000	0.000
110	A	180	ALA	0	-0.022	-0.007	16.151	1.380	1.380	0.000	0.000	0.000	0.000
111	A	181	GLY	0	0.088	0.066	17.109	-0.576	-0.576	0.000	0.000	0.000	0.000
112	A	182	ARG	1	0.953	0.960	19.509	12.006	12.006	0.000	0.000	0.000	0.000
113	A	183	TYR	0	-0.023	-0.015	21.224	0.280	0.280	0.000	0.000	0.000	0.000
114	A	184	GLY	0	0.002	0.002	22.771	0.513	0.513	0.000	0.000	0.000	0.000
115	A	185	VAL	0	0.002	0.027	19.549	-0.558	-0.558	0.000	0.000	0.000	0.000
116	A	186	LEU	0	0.042	0.019	21.162	0.763	0.763	0.000	0.000	0.000	0.000
117	A	187	MET	0	-0.044	-0.023	21.040	-0.877	-0.877	0.000	0.000	0.000	0.000
118	A	188	PRO	0	0.016	0.009	20.644	0.758	0.758	0.000	0.000	0.000	0.000
119	A	189	ASN	0	0.068	0.023	21.715	0.679	0.679	0.000	0.000	0.000	0.000
120	A	190	THR	0	-0.039	-0.021	23.871	0.218	0.218	0.000	0.000	0.000	0.000
121	A	191	ALA	0	0.026	0.018	26.495	0.076	0.076	0.000	0.000	0.000	0.000
122	A	192	ARG	1	0.840	0.923	26.670	11.479	11.479	0.000	0.000	0.000	0.000
123	A	193	GLY	0	0.034	0.023	30.495	0.200	0.200	0.000	0.000	0.000	0.000
124	A	194	GLY	0	-0.087	-0.015	29.354	0.034	0.034	0.000	0.000	0.000	0.000
125	A	195	GLY	0	-0.011	-0.021	29.619	0.446	0.446	0.000	0.000	0.000	0.000
126	A	196	ILE	0	-0.025	-0.001	29.425	-0.279	-0.279	0.000	0.000	0.000	0.000
127	A	197	SER	0	0.011	0.012	25.637	0.045	0.045	0.000	0.000	0.000	0.000
128	A	198	ARG	1	0.920	0.905	27.558	10.535	10.535	0.000	0.000	0.000	0.000
129	A	199	LYS	1	0.938	0.998	25.669	11.111	11.111	0.000	0.000	0.000	0.000
130	A	200	ILE	0	-0.042	-0.026	29.664	0.095	0.095	0.000	0.000	0.000	0.000
131	A	201	THR	0	-0.013	-0.020	32.443	0.248	0.248	0.000	0.000	0.000	0.000
132	A	202	ALA	0	0.068	0.034	34.930	0.227	0.227	0.000	0.000	0.000	0.000
133	A	203	VAL	0	0.048	0.009	37.116	-0.103	-0.103	0.000	0.000	0.000	0.000
134	A	204	THR	0	0.025	0.014	39.269	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	205	ASP	-1	-0.779	-0.886	34.459	-8.479	-8.479	0.000	0.000	0.000	0.000
136	A	206	ARG	1	0.978	1.012	35.246	8.097	8.097	0.000	0.000	0.000	0.000
137	A	207	LYS	1	0.976	0.990	36.268	7.043	7.043	0.000	0.000	0.000	0.000
138	A	208	ARG	1	0.937	0.987	34.054	8.570	8.570	0.000	0.000	0.000	0.000
139	A	209	LEU	0	-0.017	-0.020	31.312	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	210	LYS	1	0.924	0.981	34.682	8.501	8.501	0.000	0.000	0.000	0.000
141	A	211	SER	0	-0.004	-0.003	36.208	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	212	VAL	0	0.011	-0.007	32.833	0.000	0.000	0.000	0.000	0.000	0.000
143	A	213	VAL	0	-0.017	-0.022	30.872	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	214	GLN	0	0.001	0.017	33.392	-0.136	-0.136	0.000	0.000	0.000	0.000
145	A	215	SER	0	-0.014	-0.038	36.517	0.010	0.010	0.000	0.000	0.000	0.000
146	A	216	LEU	0	-0.111	-0.052	30.153	0.035	0.035	0.000	0.000	0.000	0.000
147	A	217	ASP	-1	-0.867	-0.903	33.401	-8.563	-8.563	0.000	0.000	0.000	0.000
148	A	218	VAL	0	-0.089	-0.045	29.133	-0.187	-0.187	0.000	0.000	0.000	0.000
149	A	219	PRO	0	0.051	0.019	29.510	0.221	0.221	0.000	0.000	0.000	0.000
150	A	220	GLN	0	-0.037	-0.017	29.118	-0.544	-0.544	0.000	0.000	0.000	0.000
151	A	221	GLY	0	0.047	0.016	30.251	0.161	0.161	0.000	0.000	0.000	0.000
152	A	222	MET	0	-0.019	0.017	25.827	-0.440	-0.440	0.000	0.000	0.000	0.000
153	A	223	GLY	0	0.026	0.014	26.446	0.490	0.490	0.000	0.000	0.000	0.000
154	A	224	LEU	0	0.044	0.011	24.782	-0.393	-0.393	0.000	0.000	0.000	0.000
155	A	225	ILE	0	-0.006	-0.002	24.807	0.506	0.506	0.000	0.000	0.000	0.000
156	A	226	VAL	0	-0.024	-0.003	24.838	-0.421	-0.421	0.000	0.000	0.000	0.000
157	A	227	ARG	1	0.864	0.852	18.796	14.530	14.530	0.000	0.000	0.000	0.000
158	A	228	THR	0	-0.002	-0.021	25.010	0.172	0.172	0.000	0.000	0.000	0.000
159	A	229	ALA	0	0.026	0.026	23.363	0.347	0.347	0.000	0.000	0.000	0.000
160	A	230	GLY	0	0.034	-0.005	25.449	0.185	0.185	0.000	0.000	0.000	0.000
161	A	231	ALA	0	-0.008	0.000	27.945	0.329	0.329	0.000	0.000	0.000	0.000
162	A	232	LYS	1	0.830	0.904	30.634	8.865	8.865	0.000	0.000	0.000	0.000
163	A	233	ARG	1	0.872	0.964	28.153	10.226	10.226	0.000	0.000	0.000	0.000
164	A	234	THR	0	0.054	-0.007	31.259	0.162	0.162	0.000	0.000	0.000	0.000
165	A	235	LYS	1	0.979	1.000	32.776	7.756	7.756	0.000	0.000	0.000	0.000
166	A	236	ALA	0	0.028	0.003	33.210	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	237	GLU	-1	-0.819	-0.871	28.021	-10.580	-10.580	0.000	0.000	0.000	0.000
168	A	238	ILE	0	0.011	-0.019	27.918	-0.420	-0.420	0.000	0.000	0.000	0.000
169	A	239	LYS	1	0.906	0.959	28.246	8.791	8.791	0.000	0.000	0.000	0.000
170	A	240	ARG	1	0.844	0.894	27.656	9.825	9.825	0.000	0.000	0.000	0.000
171	A	241	ASP	-1	-0.821	-0.899	22.733	-13.385	-13.385	0.000	0.000	0.000	0.000
172	A	242	TYR	0	0.083	0.029	23.858	-0.576	-0.576	0.000	0.000	0.000	0.000
173	A	243	GLU	-1	-0.782	-0.870	25.135	-10.470	-10.470	0.000	0.000	0.000	0.000
174	A	244	TYR	0	-0.045	-0.016	16.944	0.102	0.102	0.000	0.000	0.000	0.000
175	A	245	LEU	0	0.009	-0.005	19.510	-0.463	-0.463	0.000	0.000	0.000	0.000
176	A	246	LEU	0	-0.026	-0.014	21.578	-0.382	-0.382	0.000	0.000	0.000	0.000
177	A	247	ARG	1	0.983	0.994	22.984	12.230	12.230	0.000	0.000	0.000	0.000
178	A	248	LEU	0	0.019	0.033	15.528	-0.181	-0.181	0.000	0.000	0.000	0.000
179	A	249	TRP	0	0.019	-0.010	18.759	-0.940	-0.940	0.000	0.000	0.000	0.000
180	A	250	GLU	-1	-0.905	-0.957	20.638	-12.687	-12.687	0.000	0.000	0.000	0.000
181	A	251	ASN	0	0.039	0.017	18.283	0.406	0.406	0.000	0.000	0.000	0.000
182	A	252	ILE	0	-0.038	-0.003	15.429	-0.469	-0.469	0.000	0.000	0.000	0.000
183	A	253	ARG	1	0.888	0.930	17.782	12.546	12.546	0.000	0.000	0.000	0.000
184	A	254	GLU	-1	-0.911	-0.948	20.605	-13.653	-13.653	0.000	0.000	0.000	0.000
185	A	255	ASN	0	0.006	-0.003	14.620	0.767	0.767	0.000	0.000	0.000	0.000
186	A	256	THR	0	-0.114	-0.046	16.705	-0.250	-0.250	0.000	0.000	0.000	0.000
187	A	257	LEU	0	-0.011	0.000	17.880	0.129	0.129	0.000	0.000	0.000	0.000
188	A	258	HIS	0	-0.024	0.002	18.912	0.358	0.358	0.000	0.000	0.000	0.000
189	A	259	SER	0	-0.030	-0.028	14.675	-1.211	-1.211	0.000	0.000	0.000	0.000
190	A	260	ILE	0	-0.001	-0.014	15.609	0.998	0.998	0.000	0.000	0.000	0.000
191	A	261	ALA	0	-0.096	-0.014	14.710	-1.183	-1.183	0.000	0.000	0.000	0.000
192	A	262	PRO	0	-0.048	-0.041	10.987	0.048	0.048	0.000	0.000	0.000	0.000
193	A	263	ALA	0	0.095	0.041	10.366	-0.768	-0.768	0.000	0.000	0.000	0.000
194	A	264	LEU	0	-0.026	-0.013	5.093	0.498	0.498	0.000	0.000	0.000	0.000
195	A	265	ILE	0	-0.046	-0.022	8.773	1.361	1.361	0.000	0.000	0.000	0.000
196	A	266	TYR	0	0.009	-0.021	10.694	1.970	1.970	0.000	0.000	0.000	0.000
197	A	267	GLU	-1	-0.920	-0.962	4.104	-53.446	-53.148	-0.001	-0.085	-0.212	0.000
198	A	268	GLU	-1	-0.941	-0.970	8.047	-20.038	-20.038	0.000	0.000	0.000	0.000
199	A	269	GLU	-1	-0.979	-0.983	8.166	-29.333	-29.333	0.000	0.000	0.000	0.000
200	A	270	ASP	-1	-1.032	-1.004	8.929	-22.516	-22.516	0.000	0.000	0.000	0.000

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