FMO DATABASE

FMODB ID: 4J6QN

Calculation Name: 1B8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZF99

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	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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4751004.703351
FMO2-HF: Nuclear repulsion	4626978.443697
FMO2-HF: Total energy	-124026.259654
FMO2-MP2: Total energy	-124384.681859

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-203.608	-192.755	9.706	-8.365	-12.195	-0.1

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.903 / q_NPA : 0.953

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	5	PRO	0	0.004	0.011	3.770	-7.413	-5.838	-0.006	-0.737	-0.833	0.000
4	A	6	MET	0	-0.004	0.020	5.334	0.238	0.238	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.885	0.931	7.512	21.745	21.745	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.006	-0.004	10.344	0.139	0.139	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.017	0.018	12.977	1.103	1.103	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.004	-0.008	16.428	-0.193	-0.193	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.041	0.021	18.895	0.575	0.575	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.016	-0.003	22.674	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.015	-0.029	21.808	0.026	0.026	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.014	0.019	23.401	-0.162	-0.162	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.017	-0.004	26.014	0.485	0.485	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.001	-0.028	25.866	-0.483	-0.483	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.027	-0.013	22.223	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	18	CYS	0	0.028	0.017	21.292	-0.807	-0.807	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.043	-0.013	21.206	-0.735	-0.735	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.049	-0.028	22.245	0.035	0.035	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.065	-0.033	16.809	-0.463	-0.463	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.016	-0.003	16.859	-1.217	-1.217	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.064	0.041	15.974	-1.342	-1.342	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.845	0.888	15.627	17.951	17.951	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.034	-0.015	11.385	-1.694	-1.694	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.013	0.009	11.095	-2.536	-2.536	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.025	-0.002	12.111	-0.941	-0.941	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.041	0.007	8.925	-0.863	-0.863	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.926	-0.946	9.016	-24.649	-24.649	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.064	-0.028	10.351	0.736	0.736	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.009	-0.011	5.515	0.743	0.743	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.064	0.048	4.399	-10.662	-10.562	-0.001	-0.011	-0.088	0.000
31	A	33	LYS	1	0.887	0.929	5.606	27.554	27.554	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.874	-0.933	2.416	-99.234	-95.522	3.107	-3.298	-3.521	-0.041
33	A	35	GLN	0	-0.074	-0.059	2.218	-35.914	-31.479	6.422	-4.164	-6.693	-0.058
34	A	36	PRO	0	0.002	0.018	2.915	8.541	9.522	0.185	-0.153	-1.013	-0.001
35	A	37	VAL	0	0.008	0.009	5.705	-2.568	-2.568	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.011	0.014	8.447	2.215	2.215	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.002	-0.004	11.491	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.007	0.014	14.594	0.278	0.278	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.018	-0.002	17.386	0.016	0.016	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.003	-0.003	20.334	0.564	0.564	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.840	-0.926	23.577	-11.504	-11.504	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.040	-0.015	27.006	0.108	0.108	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.045	0.009	30.483	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.022	-0.008	32.136	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.844	-0.925	33.168	-8.541	-8.541	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.947	0.967	33.721	8.511	8.511	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.003	-0.001	30.651	-0.113	-0.113	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.020	0.003	27.436	-0.479	-0.479	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.960	0.987	28.969	8.541	8.541	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.024	-0.019	29.983	-0.145	-0.145	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.020	0.008	22.981	-0.258	-0.258	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.005	-0.004	25.090	-0.597	-0.597	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.013	-0.002	25.997	-0.185	-0.185	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.005	-0.001	22.378	-0.145	-0.145	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.006	-0.012	20.528	-0.346	-0.346	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.003	0.016	21.648	-0.174	-0.174	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.816	-0.883	23.150	-12.209	-12.209	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.055	-0.032	17.474	-0.466	-0.466	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.912	-0.949	18.630	-15.541	-15.541	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.970	-0.980	19.594	-12.488	-12.488	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.131	-0.059	18.652	0.259	0.259	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.044	-0.015	17.135	-0.458	-0.458	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.004	-0.009	13.166	-0.524	-0.524	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.004	-0.007	10.111	-0.472	-0.472	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.040	-0.004	6.366	-0.849	-0.849	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.008	0.002	8.595	-2.048	-2.048	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.002	0.007	8.029	1.230	1.230	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.009	-0.012	10.167	1.265	1.265	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.007	0.001	13.592	-1.061	-1.061	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.032	-0.011	16.605	0.600	0.600	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.039	0.014	19.557	-0.316	-0.316	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.016	-0.005	20.315	-0.266	-0.266	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.039	0.008	24.444	0.092	0.092	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.872	-0.948	26.356	-10.707	-10.707	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.013	-0.004	24.511	-0.523	-0.523	0.000	0.000	0.000	0.000
76	A	78	MET	0	0.015	0.027	23.566	-0.719	-0.719	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.038	-0.014	22.963	-0.416	-0.416	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.002	0.006	20.706	-0.622	-0.622	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.012	-0.017	18.968	-0.876	-0.876	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.941	0.974	18.573	14.038	14.038	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.922	-0.958	14.615	-17.484	-17.484	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.033	-0.008	13.938	-1.448	-1.448	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.797	-0.913	10.143	-27.061	-27.061	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.032	-0.021	10.429	-0.260	-0.260	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.012	0.011	13.261	0.621	0.621	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.027	-0.010	14.371	0.125	0.125	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.020	-0.004	18.281	0.491	0.491	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.016	-0.004	20.847	0.412	0.412	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.043	-0.014	23.547	0.551	0.551	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.023	0.010	26.574	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.898	0.962	29.713	8.777	8.777	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.010	-0.007	33.018	0.108	0.108	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.985	0.967	34.847	8.065	8.065	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.014	-0.011	38.202	0.031	0.031	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.024	-0.017	40.792	0.052	0.052	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.009	0.012	44.595	0.013	0.013	0.000	0.000	0.000	0.000
97	A	99	MET	0	-0.044	0.028	38.575	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.902	-0.950	43.884	-6.803	-6.803	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.814	0.876	38.529	7.958	7.958	0.000	0.000	0.000	0.000
100	A	102	LYS	1	1.005	1.001	40.448	6.607	6.607	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.764	-0.875	41.215	-7.429	-7.429	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.084	-0.047	35.457	-0.157	-0.157	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.007	-0.005	35.764	-0.293	-0.293	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.858	-0.926	36.287	-7.961	-7.961	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.052	-0.023	36.813	-0.166	-0.166	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.017	-0.008	32.052	-0.534	-0.534	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.073	0.039	32.120	-0.356	-0.356	0.000	0.000	0.000	0.000
108	A	110	GLN	0	0.009	0.003	33.137	-0.365	-0.365	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.064	-0.011	28.823	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.009	-0.037	25.287	-0.374	-0.374	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.010	0.023	28.533	-0.304	-0.304	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.031	-0.007	29.286	-0.226	-0.226	0.000	0.000	0.000	0.000
113	A	115	GLN	0	0.009	-0.016	24.936	-0.585	-0.585	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.034	0.027	24.976	-0.530	-0.530	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.982	0.986	25.750	9.353	9.353	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.010	-0.006	25.055	-0.104	-0.104	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.025	-0.010	20.269	-0.399	-0.399	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.813	-0.874	22.128	-12.562	-12.562	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.005	0.012	24.165	-0.150	-0.150	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.058	-0.029	21.449	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.010	0.027	18.004	-0.556	-0.556	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.045	0.024	13.542	0.958	0.958	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.823	0.886	16.314	15.036	15.036	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.051	-0.029	14.418	1.258	1.258	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.011	0.015	14.419	-1.288	-1.288	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.897	0.975	10.929	26.654	26.654	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.042	0.016	15.201	-0.309	-0.309	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.027	0.005	17.308	0.195	0.195	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.023	0.002	19.230	0.107	0.107	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.022	-0.033	20.800	0.078	0.078	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.004	0.009	23.653	0.485	0.485	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.043	-0.027	26.827	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.006	0.000	30.056	0.120	0.120	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.074	0.019	25.763	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.016	-0.011	27.143	-0.423	-0.423	0.000	0.000	0.000	0.000
136	A	138	THR	0	0.043	-0.016	28.467	-0.132	-0.132	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.020	-0.005	27.882	0.329	0.329	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.000	-0.011	24.726	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	141	TYR	0	0.054	0.021	26.280	-0.089	-0.089	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.002	0.010	28.866	0.083	0.083	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.009	-0.012	25.096	0.072	0.072	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.039	-0.004	25.235	-0.126	-0.126	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.883	0.950	26.372	10.253	10.253	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.036	-0.019	28.795	0.400	0.400	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.058	-0.017	24.798	0.066	0.066	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.005	0.001	25.863	-0.338	-0.338	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.081	-0.071	25.351	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.039	-0.008	20.206	-0.545	-0.545	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.011	0.003	19.352	0.522	0.522	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.080	0.021	21.530	-0.427	-0.427	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.910	0.966	17.911	16.768	16.768	0.000	0.000	0.000	0.000
152	A	154	ASN	0	0.000	0.001	16.705	-0.770	-0.770	0.000	0.000	0.000	0.000
153	A	155	PHE	0	0.016	0.018	18.804	-0.590	-0.590	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.008	-0.003	18.883	0.253	0.253	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.003	0.001	21.375	0.122	0.122	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.032	-0.008	21.058	-0.397	-0.397	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.056	0.023	22.623	0.499	0.499	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.810	0.901	16.713	18.178	18.178	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.007	-0.009	22.089	0.194	0.194	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.816	-0.898	24.463	-11.004	-11.004	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.065	0.050	22.651	0.435	0.435	0.000	0.000	0.000	0.000
162	A	164	ASN	0	0.001	-0.013	20.291	0.271	0.271	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.888	0.949	24.547	11.344	11.344	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.040	0.023	28.142	0.405	0.405	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.042	0.002	22.884	0.317	0.317	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.074	-0.034	27.416	0.308	0.308	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.013	-0.006	28.987	0.515	0.515	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.035	0.030	30.291	0.352	0.352	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.004	0.015	28.915	0.222	0.222	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.032	-0.013	31.042	0.225	0.225	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.892	0.965	33.929	8.235	8.235	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.030	-0.035	33.108	0.165	0.165	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.016	0.028	34.809	0.137	0.137	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.896	0.965	30.981	9.709	9.709	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.035	0.015	26.789	-0.120	-0.120	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.054	0.011	23.932	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.061	-0.033	22.091	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.004	-0.006	23.272	-0.198	-0.198	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.029	-0.005	25.863	0.284	0.284	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.948	-0.978	23.875	-13.272	-13.272	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.890	0.948	24.682	12.439	12.439	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.027	0.037	25.779	0.436	0.436	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.025	-0.035	25.246	-0.678	-0.678	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.021	-0.017	26.398	0.504	0.504	0.000	0.000	0.000	0.000
185	A	187	TRP	0	-0.056	-0.020	27.565	-0.443	-0.443	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.011	-0.013	30.013	0.198	0.198	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.054	0.011	29.355	-0.894	-0.894	0.000	0.000	0.000	0.000
188	A	190	HIS	1	0.827	0.917	27.460	11.599	11.599	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.069	-0.072	29.521	0.085	0.085	0.000	0.000	0.000	0.000
190	A	192	PRO	0	-0.005	-0.009	33.060	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.040	-0.032	35.490	0.088	0.088	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.056	0.014	30.945	-0.083	-0.083	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.008	-0.034	32.357	0.358	0.358	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.029	0.008	30.717	-0.299	-0.299	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.782	-0.870	30.779	-9.231	-9.231	0.000	0.000	0.000	0.000
196	A	198	TYR	0	0.031	-0.010	30.975	-0.237	-0.237	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.751	0.834	32.830	9.075	9.075	0.000	0.000	0.000	0.000
198	A	200	TYR	0	0.052	0.031	30.454	0.176	0.176	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.022	0.000	29.324	-0.205	-0.205	0.000	0.000	0.000	0.000
200	A	202	GLN	0	0.003	-0.014	29.052	0.025	0.025	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.024	0.011	28.700	-0.402	-0.402	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.901	-0.951	28.846	-10.438	-10.438	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.001	0.004	30.030	0.263	0.263	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.026	-0.001	31.663	0.310	0.310	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.025	0.007	33.327	-0.337	-0.337	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.062	0.022	31.438	0.204	0.204	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.930	0.970	34.689	8.395	8.395	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.881	-0.958	37.394	-7.899	-7.899	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.093	-0.027	34.177	0.146	0.146	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.091	-0.050	35.938	0.140	0.140	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.043	-0.010	39.953	0.187	0.187	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.806	-0.922	42.067	-7.013	-7.013	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.899	-0.941	42.047	-7.758	-7.758	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.040	0.028	42.841	-0.094	-0.094	0.000	0.000	0.000	0.000
215	A	217	TRP	0	0.089	0.052	35.344	-0.129	-0.129	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.031	-0.018	37.307	-0.396	-0.396	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.858	0.893	39.289	7.178	7.178	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.895	-0.951	41.773	-7.260	-7.260	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.023	0.001	39.564	0.032	0.032	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.067	-0.030	31.814	-0.240	-0.240	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.021	0.008	35.063	-0.215	-0.215	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.003	0.005	36.552	-0.201	-0.201	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.048	-0.021	35.385	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.031	-0.024	31.000	-0.198	-0.198	0.000	0.000	0.000	0.000
225	A	227	GLY	0	-0.001	0.012	33.090	-0.229	-0.229	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.959	0.971	35.155	7.835	7.835	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.979	1.000	30.996	9.985	9.985	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.034	-0.032	32.531	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.035	0.014	33.277	0.009	0.009	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.033	0.025	36.042	0.147	0.147	0.000	0.000	0.000	0.000
231	A	233	ILE	0	-0.044	-0.027	30.730	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.042	-0.008	34.618	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.955	-0.966	36.622	-7.637	-7.637	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.010	0.016	36.913	0.107	0.107	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.895	0.938	31.343	10.084	10.084	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.033	0.035	36.808	0.012	0.012	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.042	-0.028	33.254	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.032	-0.007	31.177	0.023	0.023	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.015	-0.010	28.610	0.005	0.005	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.001	-0.010	26.369	-0.372	-0.372	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.108	0.053	23.938	-0.481	-0.481	0.000	0.000	0.000	0.000
242	A	244	SER	0	0.005	0.000	22.836	-0.378	-0.378	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.029	-0.012	23.003	-0.345	-0.345	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.046	0.020	20.211	-0.518	-0.518	0.000	0.000	0.000	0.000
245	A	247	ASN	0	0.012	0.019	18.665	-1.221	-1.221	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.013	-0.001	18.003	-0.732	-0.732	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.054	0.014	18.228	-0.451	-0.451	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.002	0.001	13.007	-0.862	-0.862	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.820	-0.914	13.522	-19.669	-19.669	0.000	0.000	0.000	0.000
250	A	252	HIS	0	-0.076	-0.038	14.572	-0.286	-0.286	0.000	0.000	0.000	0.000
251	A	253	ILE	0	-0.005	-0.014	10.669	-0.351	-0.351	0.000	0.000	0.000	0.000
252	A	254	HIS	0	0.021	0.025	9.286	-3.322	-3.322	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.787	-0.879	9.957	-22.981	-22.981	0.000	0.000	0.000	0.000
254	A	256	TRP	0	-0.067	-0.012	12.346	-0.406	-0.406	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.036	-0.040	6.519	0.273	0.273	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.026	-0.013	4.517	-3.405	-3.355	-0.001	-0.002	-0.047	0.000
257	A	259	GLY	0	-0.015	0.019	8.129	0.437	0.437	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.065	-0.044	11.698	-0.176	-0.176	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.025	0.008	14.113	1.087	1.087	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.021	0.019	15.578	0.941	0.941	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.916	0.970	18.127	17.231	17.231	0.000	0.000	0.000	0.000
262	A	264	TRP	0	0.019	0.005	19.209	-0.295	-0.295	0.000	0.000	0.000	0.000
263	A	265	THR	0	-0.051	-0.044	17.605	0.256	0.256	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.012	0.007	20.826	0.600	0.600	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.054	-0.012	17.009	-0.716	-0.716	0.000	0.000	0.000	0.000
266	A	268	GLY	0	0.039	0.032	21.604	0.610	0.610	0.000	0.000	0.000	0.000
267	A	269	ILE	0	0.001	-0.010	21.218	-0.654	-0.654	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.034	0.010	23.104	0.653	0.653	0.000	0.000	0.000	0.000
269	A	271	SER	0	-0.051	-0.024	26.112	-0.292	-0.292	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.802	-0.879	27.042	-11.381	-11.381	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.034	0.011	29.025	0.243	0.243	0.000	0.000	0.000	0.000
272	A	274	SER	0	-0.057	-0.049	29.014	0.320	0.320	0.000	0.000	0.000	0.000
273	A	275	TYR	0	-0.079	-0.087	29.343	0.108	0.108	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.009	0.021	33.970	0.183	0.183	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.046	0.001	31.836	0.211	0.211	0.000	0.000	0.000	0.000
276	A	278	PRO	0	0.022	0.008	33.506	-0.148	-0.148	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.888	-0.954	31.536	-9.977	-9.977	0.000	0.000	0.000	0.000
278	A	280	GLY	0	-0.082	-0.038	29.548	0.220	0.220	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.005	0.003	30.001	-0.161	-0.161	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.023	0.001	25.398	-0.260	-0.260	0.000	0.000	0.000	0.000
281	A	283	PHE	0	0.029	0.005	27.418	0.398	0.398	0.000	0.000	0.000	0.000
282	A	284	GLY	0	-0.005	0.004	25.926	-0.504	-0.504	0.000	0.000	0.000	0.000
283	A	285	PHE	0	0.053	0.019	25.198	0.588	0.588	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.013	0.007	24.245	-0.618	-0.618	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.003	-0.011	19.408	0.122	0.122	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.024	-0.009	18.925	-0.168	-0.168	0.000	0.000	0.000	0.000
287	A	289	THR	0	-0.024	-0.050	13.575	0.567	0.567	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.911	-0.970	12.802	-20.441	-20.441	0.000	0.000	0.000	0.000
289	A	291	ASN	0	-0.015	0.003	9.922	-1.365	-1.365	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.016	0.021	10.680	0.051	0.051	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.917	-0.958	11.158	-18.286	-18.286	0.000	0.000	0.000	0.000
292	A	294	TYR	0	0.007	-0.016	14.923	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.938	0.966	17.769	14.714	14.714	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.030	0.018	21.001	-0.141	-0.141	0.000	0.000	0.000	0.000
295	A	297	VAL	0	-0.019	0.001	23.826	0.103	0.103	0.000	0.000	0.000	0.000
296	A	298	GLN	0	-0.003	0.004	25.971	0.747	0.747	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.005	-0.001	29.302	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.055	-0.004	28.944	0.230	0.230	0.000	0.000	0.000	0.000
299	A	301	SER	0	0.023	0.013	33.098	0.200	0.200	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.024	0.037	34.181	-0.189	-0.189	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.834	-0.904	37.854	-7.957	-7.957	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.071	0.009	40.900	-0.073	-0.073	0.000	0.000	0.000	0.000
303	A	305	PHE	0	-0.016	-0.005	39.019	0.033	0.033	0.000	0.000	0.000	0.000
304	A	306	SER	0	0.005	-0.017	36.851	-0.185	-0.185	0.000	0.000	0.000	0.000
305	A	307	GLN	0	0.010	0.007	38.170	-0.232	-0.232	0.000	0.000	0.000	0.000
306	A	308	GLU	-1	-0.923	-0.961	40.078	-7.324	-7.324	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.841	0.929	36.574	8.483	8.483	0.000	0.000	0.000	0.000
308	A	310	ILE	0	0.012	0.002	34.530	-0.137	-0.137	0.000	0.000	0.000	0.000
309	A	311	ASN	0	0.045	0.018	36.830	-0.291	-0.291	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.019	0.002	39.382	0.022	0.022	0.000	0.000	0.000	0.000
311	A	313	THR	0	0.000	0.004	33.951	-0.156	-0.156	0.000	0.000	0.000	0.000
312	A	314	LEU	0	0.002	0.001	34.885	-0.136	-0.136	0.000	0.000	0.000	0.000
313	A	315	ASN	0	-0.010	-0.014	36.558	0.075	0.075	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.811	-0.857	36.156	-8.875	-8.875	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.013	-0.013	31.765	-0.050	-0.050	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.009	0.000	35.586	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.874	-0.917	38.230	-7.560	-7.560	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.915	-0.946	34.265	-9.371	-9.371	0.000	0.000	0.000	0.000
319	A	321	GLN	0	-0.009	0.001	34.390	-0.295	-0.295	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.041	-0.020	36.791	0.101	0.101	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.013	0.007	39.951	0.128	0.128	0.000	0.000	0.000	0.000
322	A	324	VAL	0	-0.013	-0.011	34.817	0.011	0.011	0.000	0.000	0.000	0.000
323	A	325	GLN	0	-0.003	-0.004	36.453	-0.139	-0.139	0.000	0.000	0.000	0.000
324	A	326	HIS	0	0.003	0.012	38.903	-0.087	-0.087	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.058	-0.029	36.989	0.054	0.054	0.000	0.000	0.000	0.000
326	A	328	LEU	0	-0.061	-0.029	32.809	-0.252	-0.252	0.000	0.000	0.000	0.000
327	A	329	GLY	0	-0.028	0.006	36.582	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)