FMO DATABASE

FMODB ID: QVZ7Y

Calculation Name: 4HL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HL6

Chain ID: A

ChEMBL ID:

UniProt ID: P76518

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:

Apendix: None

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	375
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5517178.181958
FMO2-HF: Nuclear repulsion	5371211.656983
FMO2-HF: Total energy	-145966.524975
FMO2-MP2: Total energy	-146384.580731

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:7:LYS)

Summations of interaction energy for fragment #1(A:7: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.
-243.797	-236.677	17.009	-13.275	-10.853	-0.14

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.884

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	9	PRO	0	-0.022	-0.015	3.800	-4.953	-2.928	-0.037	-1.104	-0.884	0.001
4	A	10	PHE	0	-0.015	-0.009	6.707	2.414	2.414	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.814	-0.888	1.774	-146.839	-142.852	15.819	-11.312	-8.495	-0.140
6	A	12	GLY	0	-0.037	-0.017	5.626	3.177	3.177	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.042	-0.003	8.453	3.726	3.726	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.006	0.002	10.484	-2.075	-2.075	0.000	0.000	0.000	0.000
9	A	15	VAL	0	-0.019	-0.022	12.559	1.876	1.876	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.014	0.005	14.904	-0.246	-0.246	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.738	-0.844	17.002	-15.816	-15.816	0.000	0.000	0.000	0.000
12	A	18	MET	0	0.010	0.018	18.990	0.263	0.263	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.115	-0.056	20.193	0.716	0.716	0.000	0.000	0.000	0.000
14	A	20	HIS	0	-0.062	-0.048	22.546	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.004	-0.019	24.452	0.217	0.217	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.018	0.010	22.335	-0.481	-0.481	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.035	-0.005	22.358	-0.463	-0.463	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.036	0.012	22.258	-0.297	-0.297	0.000	0.000	0.000	0.000
19	A	25	PRO	0	0.013	0.017	19.038	-0.720	-0.720	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.021	0.008	17.527	-1.038	-1.038	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.031	0.019	16.983	-0.613	-0.613	0.000	0.000	0.000	0.000
22	A	28	THR	0	-0.017	-0.049	15.319	-0.951	-0.951	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.018	-0.017	11.603	-0.811	-0.811	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.022	-0.004	11.763	-1.702	-1.702	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.019	0.004	10.649	-1.552	-1.552	0.000	0.000	0.000	0.000
26	A	32	CYS	0	-0.042	-0.008	8.947	-2.543	-2.543	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.033	-0.023	7.420	-3.633	-3.633	0.000	0.000	0.000	0.000
28	A	34	MET	0	-0.067	-0.021	6.091	-1.742	-1.742	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.051	0.017	4.116	-0.867	-0.774	0.000	-0.028	-0.064	0.000
30	A	36	ALA	0	-0.013	0.021	4.796	-2.834	-2.745	-0.001	-0.002	-0.085	0.000
31	A	37	ARG	1	0.722	0.805	8.168	25.012	25.012	0.000	0.000	0.000	0.000
32	A	38	VAL	0	-0.024	-0.017	9.682	2.518	2.518	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.025	0.018	12.855	0.072	0.072	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.811	0.916	15.519	16.084	16.084	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.009	-0.018	18.421	0.266	0.266	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.728	-0.824	21.168	-13.942	-13.942	0.000	0.000	0.000	0.000
37	A	43	PRO	0	0.023	0.019	24.350	0.112	0.112	0.000	0.000	0.000	0.000
38	A	44	PRO	0	0.042	0.006	27.879	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.024	-0.014	29.083	0.371	0.371	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.028	-0.017	30.057	-0.106	-0.106	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.023	0.010	26.114	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.774	-0.888	22.960	-12.803	-12.803	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.822	-0.915	25.566	-10.583	-10.583	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.058	-0.050	23.898	0.098	0.098	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.739	0.845	20.568	14.221	14.221	0.000	0.000	0.000	0.000
46	A	52	THR	0	-0.094	-0.055	26.262	0.300	0.300	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.011	0.013	27.433	0.358	0.358	0.000	0.000	0.000	0.000
48	A	54	GLY	0	0.008	0.048	28.280	-0.245	-0.245	0.000	0.000	0.000	0.000
49	A	55	PRO	0	-0.020	-0.030	27.308	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	56	TYR	0	0.009	-0.017	27.577	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.014	-0.015	25.131	0.342	0.342	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.896	-0.943	24.738	-11.973	-11.973	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.028	-0.008	25.443	-0.366	-0.366	0.000	0.000	0.000	0.000
54	A	60	GLN	0	0.027	0.042	20.139	-0.310	-0.310	0.000	0.000	0.000	0.000
55	A	61	SER	0	0.004	-0.010	24.857	0.150	0.150	0.000	0.000	0.000	0.000
56	A	62	LEU	0	0.024	-0.003	22.809	-0.553	-0.553	0.000	0.000	0.000	0.000
57	A	63	TYR	0	-0.010	0.001	22.201	-0.544	-0.544	0.000	0.000	0.000	0.000
58	A	64	TYR	0	-0.018	-0.018	19.099	-0.688	-0.688	0.000	0.000	0.000	0.000
59	A	65	SER	0	0.014	-0.046	18.856	-0.686	-0.686	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.007	-0.022	17.382	-0.924	-0.924	0.000	0.000	0.000	0.000
61	A	67	ILE	0	-0.057	-0.022	17.006	-0.722	-0.722	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.048	0.011	16.183	-0.495	-0.495	0.000	0.000	0.000	0.000
63	A	69	HIS	1	0.908	0.983	11.469	20.612	20.612	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.000	-0.003	10.703	-0.947	-0.947	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.781	0.931	10.882	16.349	16.349	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.835	-0.892	11.619	-25.032	-25.032	0.000	0.000	0.000	0.000
67	A	73	SER	0	-0.010	-0.023	14.794	0.992	0.992	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.011	0.003	18.435	0.123	0.123	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.037	-0.016	20.933	0.289	0.289	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.013	-0.010	22.731	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.879	-0.950	26.471	-9.687	-9.687	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.005	0.004	26.442	0.209	0.209	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.900	0.945	30.354	9.235	9.235	0.000	0.000	0.000	0.000
74	A	80	ASN	0	-0.032	-0.011	31.792	0.219	0.219	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.855	-0.941	31.646	-9.497	-9.497	0.000	0.000	0.000	0.000
76	A	82	HIS	0	-0.042	-0.012	27.819	0.043	0.043	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.772	-0.893	27.448	-11.883	-11.883	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.831	0.915	26.827	9.408	9.408	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.007	-0.003	27.901	-0.322	-0.322	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.014	0.008	22.744	-0.365	-0.365	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.017	-0.014	23.198	-0.624	-0.624	0.000	0.000	0.000	0.000
82	A	88	ILE	0	0.016	0.003	23.498	-0.419	-0.419	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.054	-0.046	22.648	0.025	0.025	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.010	0.011	18.884	-0.457	-0.457	0.000	0.000	0.000	0.000
85	A	91	LEU	0	0.022	0.018	19.537	-0.719	-0.719	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.824	0.933	21.546	12.254	12.254	0.000	0.000	0.000	0.000
87	A	93	GLN	0	-0.046	-0.019	17.154	-0.750	-0.750	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.032	0.015	16.746	-1.183	-1.183	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.786	-0.876	14.171	-20.902	-20.902	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.036	-0.032	15.501	0.971	0.971	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.000	0.022	17.898	-0.480	-0.480	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.005	0.003	19.157	0.528	0.528	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.814	-0.904	21.024	-11.305	-11.305	0.000	0.000	0.000	0.000
94	A	100	ASN	0	0.062	0.024	24.197	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.016	0.016	26.361	0.394	0.394	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.886	0.926	29.542	8.706	8.706	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.100	0.057	32.582	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.019	0.020	33.430	0.262	0.262	0.000	0.000	0.000	0.000
99	A	105	THR	0	-0.137	-0.084	31.834	0.213	0.213	0.000	0.000	0.000	0.000
100	A	106	MET	0	0.074	0.029	26.050	0.098	0.098	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.884	-0.941	30.910	-8.974	-8.974	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.916	0.961	33.744	8.741	8.741	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.049	-0.020	30.893	0.197	0.197	0.000	0.000	0.000	0.000
104	A	110	GLY	0	-0.032	-0.016	33.074	-0.126	-0.126	0.000	0.000	0.000	0.000
105	A	111	PHE	0	-0.001	-0.008	28.801	-0.175	-0.175	0.000	0.000	0.000	0.000
106	A	112	SER	0	0.072	0.055	30.476	-0.252	-0.252	0.000	0.000	0.000	0.000
107	A	113	TRP	0	0.060	0.022	25.418	-0.382	-0.382	0.000	0.000	0.000	0.000
108	A	114	GLU	-1	-0.903	-0.964	30.019	-9.703	-9.703	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.009	-0.007	31.490	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.034	-0.027	25.758	-0.259	-0.259	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.042	-0.009	27.317	-0.467	-0.467	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.974	-0.983	28.541	-9.681	-9.681	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.056	-0.015	25.618	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	120	ASN	0	-0.010	-0.038	20.823	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	PRO	0	0.025	0.028	24.980	-0.199	-0.199	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.836	0.903	18.692	15.789	15.789	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.021	0.002	20.147	-0.675	-0.675	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.032	-0.017	18.597	0.777	0.777	0.000	0.000	0.000	0.000
119	A	125	TYR	0	-0.061	-0.035	20.842	-0.393	-0.393	0.000	0.000	0.000	0.000
120	A	126	ALA	0	0.007	-0.007	20.834	0.314	0.314	0.000	0.000	0.000	0.000
121	A	127	SER	0	0.037	0.027	22.865	-0.258	-0.258	0.000	0.000	0.000	0.000
122	A	128	SER	0	-0.052	-0.049	24.313	0.129	0.129	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.022	0.012	26.218	0.150	0.150	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.055	0.003	29.733	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.036	-0.052	32.476	0.083	0.083	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.060	0.056	31.212	0.119	0.119	0.000	0.000	0.000	0.000
127	A	133	HIS	0	-0.012	-0.027	29.380	0.482	0.482	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.037	-0.018	33.451	0.313	0.313	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.065	0.034	36.451	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	136	PRO	0	-0.028	-0.032	39.436	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.001	-0.004	39.358	0.108	0.108	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.882	0.946	36.191	8.056	8.056	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.827	-0.895	36.266	-8.321	-8.321	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.026	0.004	38.583	0.112	0.112	0.000	0.000	0.000	0.000
135	A	141	PRO	0	-0.043	-0.033	37.358	-0.241	-0.241	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.027	0.011	34.473	0.125	0.125	0.000	0.000	0.000	0.000
137	A	143	TYR	0	0.052	0.032	33.021	-0.165	-0.165	0.000	0.000	0.000	0.000
138	A	144	ASP	-1	-0.663	-0.829	30.334	-9.354	-9.354	0.000	0.000	0.000	0.000
139	A	145	THR	0	-0.008	-0.015	32.385	0.059	0.059	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.009	0.002	35.734	0.209	0.209	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.037	0.030	32.719	0.196	0.196	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.019	-0.017	32.093	0.338	0.338	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.025	-0.022	35.949	0.163	0.163	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.037	-0.020	38.895	0.150	0.150	0.000	0.000	0.000	0.000
145	A	151	SER	0	-0.014	-0.018	36.088	0.070	0.070	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.045	0.026	38.069	0.042	0.042	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.013	0.004	34.193	0.117	0.117	0.000	0.000	0.000	0.000
148	A	154	MET	0	-0.022	0.004	37.564	0.104	0.104	0.000	0.000	0.000	0.000
149	A	155	MET	0	-0.004	-0.002	39.508	0.132	0.132	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.768	-0.877	39.053	-6.898	-6.898	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.042	-0.005	37.129	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.032	0.012	39.647	0.109	0.109	0.000	0.000	0.000	0.000
153	A	159	TYR	0	-0.019	-0.022	41.691	0.035	0.035	0.000	0.000	0.000	0.000
154	A	160	PRO	0	0.025	0.004	44.632	0.012	0.012	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.910	-0.947	47.137	-5.945	-5.945	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.077	-0.026	45.919	0.078	0.078	0.000	0.000	0.000	0.000
157	A	163	PRO	0	-0.003	-0.012	46.340	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.006	-0.002	43.345	-0.102	-0.102	0.000	0.000	0.000	0.000
159	A	165	VAL	0	-0.035	-0.011	39.202	0.020	0.020	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.851	0.940	30.992	9.131	9.131	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.069	0.040	31.620	0.044	0.044	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.013	-0.003	32.908	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	169	THR	0	-0.046	-0.042	26.731	-0.239	-0.239	0.000	0.000	0.000	0.000
164	A	170	SER	0	0.011	0.002	27.457	0.374	0.374	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.016	0.004	27.516	-0.351	-0.351	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.048	0.033	27.821	-0.248	-0.248	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.851	-0.941	25.771	-10.874	-10.874	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.005	-0.008	22.233	-0.456	-0.456	0.000	0.000	0.000	0.000
169	A	175	CYS	0	-0.025	-0.003	23.106	-0.500	-0.500	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.052	0.019	24.403	-0.239	-0.239	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.054	0.029	21.655	-0.308	-0.308	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.003	-0.009	19.054	-0.717	-0.717	0.000	0.000	0.000	0.000
173	A	179	TYR	0	-0.020	-0.013	20.109	-0.478	-0.478	0.000	0.000	0.000	0.000
174	A	180	LEU	0	-0.001	0.017	20.170	-0.112	-0.112	0.000	0.000	0.000	0.000
175	A	181	PHE	0	-0.022	-0.014	12.686	-0.293	-0.293	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.029	-0.038	17.225	-0.344	-0.344	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.036	0.027	18.832	0.034	0.034	0.000	0.000	0.000	0.000
178	A	184	ILE	0	0.004	0.000	15.937	0.061	0.061	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.011	0.005	13.789	-0.261	-0.261	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.048	-0.032	16.431	0.065	0.065	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.021	-0.008	19.572	0.268	0.268	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.003	0.005	13.739	0.155	0.155	0.000	0.000	0.000	0.000
183	A	189	TYR	0	-0.012	0.001	16.465	0.171	0.171	0.000	0.000	0.000	0.000
184	A	190	GLY	0	-0.009	-0.005	17.673	0.362	0.362	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.826	0.896	15.656	18.582	18.582	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.911	-0.939	14.746	-18.655	-18.655	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.883	0.939	18.802	11.828	11.828	0.000	0.000	0.000	0.000
188	A	194	SER	0	-0.023	-0.016	22.266	0.227	0.227	0.000	0.000	0.000	0.000
189	A	195	GLN	0	-0.002	0.014	19.474	0.211	0.211	0.000	0.000	0.000	0.000
190	A	196	ARG	1	0.874	0.930	23.151	11.921	11.921	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.045	0.034	22.634	-0.348	-0.348	0.000	0.000	0.000	0.000
192	A	198	ALA	0	-0.050	-0.037	23.606	0.543	0.543	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.012	-0.010	24.230	-0.239	-0.239	0.000	0.000	0.000	0.000
194	A	200	VAL	0	-0.043	-0.018	21.644	0.268	0.268	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.803	-0.900	24.861	-10.404	-10.404	0.000	0.000	0.000	0.000
196	A	202	ILE	0	-0.011	-0.002	24.056	0.220	0.220	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.053	0.030	27.314	0.082	0.082	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.036	-0.016	28.152	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	205	PHE	0	-0.018	0.002	30.010	0.107	0.107	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.834	-0.924	31.249	-8.959	-8.959	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.030	-0.010	27.712	0.027	0.027	0.000	0.000	0.000	0.000
202	A	208	THR	0	-0.038	-0.035	29.514	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	209	LEU	0	0.013	0.010	31.761	0.143	0.143	0.000	0.000	0.000	0.000
204	A	210	SER	0	-0.082	-0.031	29.575	0.044	0.044	0.000	0.000	0.000	0.000
205	A	211	PHE	0	-0.018	-0.024	25.260	-0.118	-0.118	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.037	-0.006	31.460	0.114	0.114	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.869	-0.932	33.251	-7.954	-7.954	0.000	0.000	0.000	0.000
208	A	214	HIS	0	0.040	0.015	35.344	0.322	0.322	0.000	0.000	0.000	0.000
209	A	215	GLY	0	-0.009	0.000	38.180	0.218	0.218	0.000	0.000	0.000	0.000
210	A	216	LEU	0	0.012	0.007	37.653	0.202	0.202	0.000	0.000	0.000	0.000
211	A	217	MET	0	-0.028	-0.012	35.745	0.204	0.204	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.039	0.020	41.083	0.173	0.173	0.000	0.000	0.000	0.000
213	A	219	TYR	0	-0.025	0.011	43.500	0.159	0.159	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.010	-0.006	42.228	0.157	0.157	0.000	0.000	0.000	0.000
215	A	221	ALA	0	-0.044	-0.006	45.229	0.121	0.121	0.000	0.000	0.000	0.000
216	A	222	THR	0	-0.052	-0.050	47.039	0.161	0.161	0.000	0.000	0.000	0.000
217	A	223	GLY	0	-0.006	0.009	48.478	0.132	0.132	0.000	0.000	0.000	0.000
218	A	224	LYS	1	0.809	0.913	47.610	6.328	6.328	0.000	0.000	0.000	0.000
219	A	225	SER	0	-0.008	-0.005	44.510	-0.160	-0.160	0.000	0.000	0.000	0.000
220	A	226	PRO	0	-0.018	0.002	44.447	0.102	0.102	0.000	0.000	0.000	0.000
221	A	227	GLN	0	-0.002	-0.033	43.046	0.257	0.257	0.000	0.000	0.000	0.000
222	A	228	ARG	1	0.798	0.895	42.907	6.932	6.932	0.000	0.000	0.000	0.000
223	A	229	LEU	0	0.038	0.014	41.704	0.152	0.152	0.000	0.000	0.000	0.000
224	A	230	GLY	0	-0.013	0.002	41.615	0.066	0.066	0.000	0.000	0.000	0.000
225	A	231	ASN	0	-0.041	-0.025	39.098	-0.272	-0.272	0.000	0.000	0.000	0.000
226	A	232	ARG	1	0.931	0.990	40.016	6.377	6.377	0.000	0.000	0.000	0.000
227	A	233	HIS	0	0.059	0.034	37.894	0.105	0.105	0.000	0.000	0.000	0.000
228	A	234	PRO	0	-0.020	-0.010	40.365	0.190	0.190	0.000	0.000	0.000	0.000
229	A	235	TYR	0	-0.057	-0.047	41.577	0.206	0.206	0.000	0.000	0.000	0.000
230	A	236	MET	0	-0.032	0.010	38.242	0.085	0.085	0.000	0.000	0.000	0.000
231	A	237	ALA	0	-0.010	0.021	43.763	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	238	PRO	0	-0.002	0.004	45.063	0.086	0.086	0.000	0.000	0.000	0.000
233	A	239	PHE	0	0.054	-0.013	36.440	-0.101	-0.101	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.750	-0.861	41.152	-6.768	-6.768	0.000	0.000	0.000	0.000
235	A	241	VAL	0	-0.008	0.003	38.440	-0.119	-0.119	0.000	0.000	0.000	0.000
236	A	242	PHE	0	-0.044	-0.030	41.136	0.215	0.215	0.000	0.000	0.000	0.000
237	A	243	ASN	0	-0.042	-0.038	42.882	-0.236	-0.236	0.000	0.000	0.000	0.000
238	A	244	THR	0	-0.015	-0.027	43.264	0.100	0.100	0.000	0.000	0.000	0.000
239	A	245	GLN	0	-0.080	-0.021	45.934	0.019	0.019	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.854	-0.918	42.440	-6.907	-6.907	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.926	0.971	35.854	7.935	7.935	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.003	0.005	39.962	0.030	0.030	0.000	0.000	0.000	0.000
243	A	249	ILE	0	0.011	0.008	38.354	-0.191	-0.191	0.000	0.000	0.000	0.000
244	A	250	THR	0	-0.045	-0.024	35.361	0.106	0.106	0.000	0.000	0.000	0.000
245	A	251	ILE	0	0.018	0.010	38.196	-0.064	-0.064	0.000	0.000	0.000	0.000
246	A	252	CYS	0	-0.038	-0.016	37.065	0.024	0.024	0.000	0.000	0.000	0.000
247	A	253	CYS	0	0.009	0.011	39.099	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	254	GLY	0	0.043	0.015	40.911	0.100	0.100	0.000	0.000	0.000	0.000
249	A	255	ASN	0	-0.032	-0.020	41.550	0.150	0.150	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.731	-0.867	44.586	-5.994	-5.994	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.946	0.985	42.779	6.671	6.671	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.007	-0.012	39.898	0.028	0.028	0.000	0.000	0.000	0.000
253	A	259	PHE	0	0.084	0.024	44.268	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	260	SER	0	-0.012	-0.005	47.108	0.082	0.082	0.000	0.000	0.000	0.000
255	A	261	ALA	0	0.023	0.012	44.873	0.065	0.065	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.018	0.009	43.814	0.002	0.002	0.000	0.000	0.000	0.000
257	A	263	CYS	0	-0.043	-0.028	46.295	0.053	0.053	0.000	0.000	0.000	0.000
258	A	264	GLN	0	-0.034	-0.007	48.744	0.033	0.033	0.000	0.000	0.000	0.000
259	A	265	ALA	0	0.021	0.020	45.918	0.055	0.055	0.000	0.000	0.000	0.000
260	A	266	LEU	0	-0.051	-0.030	46.482	0.001	0.001	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.860	-0.916	49.751	-5.552	-5.552	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.009	-0.003	51.068	0.070	0.070	0.000	0.000	0.000	0.000
263	A	269	THR	0	0.010	-0.003	53.555	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.905	-0.956	54.945	-5.267	-5.267	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.014	-0.019	52.651	0.045	0.045	0.000	0.000	0.000	0.000
266	A	272	VAL	0	-0.037	-0.011	52.140	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	273	ASN	0	-0.002	-0.016	54.384	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	274	ASP	-1	-0.782	-0.842	56.982	-5.013	-5.013	0.000	0.000	0.000	0.000
269	A	275	PRO	0	0.009	-0.013	57.282	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	276	ARG	1	0.790	0.870	57.035	5.082	5.082	0.000	0.000	0.000	0.000
271	A	277	PHE	0	-0.034	-0.035	52.767	-0.094	-0.094	0.000	0.000	0.000	0.000
272	A	278	SER	0	0.044	0.044	52.834	-0.114	-0.114	0.000	0.000	0.000	0.000
273	A	279	SER	0	0.043	0.023	51.619	-0.072	-0.072	0.000	0.000	0.000	0.000
274	A	280	ASN	0	0.052	-0.013	45.543	-0.040	-0.040	0.000	0.000	0.000	0.000
275	A	281	ILE	0	0.009	0.003	48.839	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	282	LEU	0	-0.025	-0.002	50.707	0.015	0.015	0.000	0.000	0.000	0.000
277	A	283	ARG	1	0.816	0.900	47.092	6.064	6.064	0.000	0.000	0.000	0.000
278	A	284	VAL	0	-0.033	-0.012	46.634	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	285	GLN	0	-0.069	-0.028	49.391	0.010	0.010	0.000	0.000	0.000	0.000
280	A	286	ASN	0	-0.056	-0.026	52.903	0.097	0.097	0.000	0.000	0.000	0.000
281	A	287	GLN	0	0.079	0.028	48.455	-0.047	-0.047	0.000	0.000	0.000	0.000
282	A	288	ALA	0	0.009	0.018	50.415	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	289	ILE	0	0.005	-0.011	52.069	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	290	LEU	0	0.015	0.013	49.400	0.017	0.017	0.000	0.000	0.000	0.000
285	A	291	LYS	1	0.838	0.907	44.932	6.498	6.498	0.000	0.000	0.000	0.000
286	A	292	GLN	0	-0.009	-0.007	49.961	0.055	0.055	0.000	0.000	0.000	0.000
287	A	293	TYR	0	-0.063	-0.032	52.993	0.068	0.068	0.000	0.000	0.000	0.000
288	A	294	ILE	0	0.050	0.032	46.789	0.014	0.014	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.776	-0.888	47.085	-6.303	-6.303	0.000	0.000	0.000	0.000
290	A	296	ARG	1	0.864	0.945	49.877	5.351	5.351	0.000	0.000	0.000	0.000
291	A	297	THR	0	0.054	0.032	50.114	0.084	0.084	0.000	0.000	0.000	0.000
292	A	298	LEU	0	0.043	0.029	45.106	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.918	0.975	48.177	5.459	5.459	0.000	0.000	0.000	0.000
294	A	300	THR	0	-0.065	-0.050	50.102	0.034	0.034	0.000	0.000	0.000	0.000
295	A	301	GLN	0	-0.003	-0.004	47.254	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	302	ALA	0	0.063	0.030	44.012	-0.042	-0.042	0.000	0.000	0.000	0.000
297	A	303	ALA	0	0.003	-0.015	40.189	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.896	-0.958	37.488	-7.850	-7.850	0.000	0.000	0.000	0.000
299	A	305	VAL	0	-0.039	-0.013	40.490	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	306	TRP	0	-0.032	-0.029	42.789	0.025	0.025	0.000	0.000	0.000	0.000
301	A	307	LEU	0	-0.010	-0.009	36.399	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	308	ALA	0	0.002	0.007	39.075	-0.078	-0.078	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.819	0.895	40.516	6.050	6.050	0.000	0.000	0.000	0.000
304	A	310	ILE	0	-0.016	-0.016	40.619	0.091	0.091	0.000	0.000	0.000	0.000
305	A	311	HIS	0	-0.001	0.008	34.254	-0.080	-0.080	0.000	0.000	0.000	0.000
306	A	312	GLU	-1	-0.943	-0.960	38.896	-6.950	-6.950	0.000	0.000	0.000	0.000
307	A	313	VAL	0	-0.083	-0.026	41.304	0.052	0.052	0.000	0.000	0.000	0.000
308	A	314	GLY	0	-0.034	-0.017	38.941	0.058	0.058	0.000	0.000	0.000	0.000
309	A	315	VAL	0	-0.071	-0.042	39.489	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	316	PRO	0	-0.012	-0.008	35.262	-0.086	-0.086	0.000	0.000	0.000	0.000
311	A	317	VAL	0	0.002	0.006	35.976	0.147	0.147	0.000	0.000	0.000	0.000
312	A	318	ALA	0	0.011	0.006	33.012	-0.217	-0.217	0.000	0.000	0.000	0.000
313	A	319	PRO	0	0.042	0.026	33.106	0.204	0.204	0.000	0.000	0.000	0.000
314	A	320	LEU	0	-0.011	0.003	33.785	-0.214	-0.214	0.000	0.000	0.000	0.000
315	A	321	LEU	0	-0.066	-0.020	29.812	0.074	0.074	0.000	0.000	0.000	0.000
316	A	322	SER	0	-0.007	-0.036	32.282	-0.145	-0.145	0.000	0.000	0.000	0.000
317	A	323	VAL	0	0.074	0.007	26.382	-0.169	-0.169	0.000	0.000	0.000	0.000
318	A	324	ALA	0	0.013	0.003	27.383	-0.339	-0.339	0.000	0.000	0.000	0.000
319	A	325	GLU	-1	-0.808	-0.873	28.344	-8.830	-8.830	0.000	0.000	0.000	0.000
320	A	326	ALA	0	0.033	0.026	26.146	-0.139	-0.139	0.000	0.000	0.000	0.000
321	A	327	ILE	0	0.006	-0.001	23.000	-0.237	-0.237	0.000	0.000	0.000	0.000
322	A	328	LYS	1	0.911	0.942	23.377	9.765	9.765	0.000	0.000	0.000	0.000
323	A	329	LEU	0	-0.012	0.017	24.972	0.143	0.143	0.000	0.000	0.000	0.000
324	A	330	PRO	0	0.052	0.006	23.634	-0.457	-0.457	0.000	0.000	0.000	0.000
325	A	331	GLN	0	-0.004	-0.005	21.130	-0.815	-0.815	0.000	0.000	0.000	0.000
326	A	332	THR	0	0.009	-0.002	19.815	-0.449	-0.449	0.000	0.000	0.000	0.000
327	A	333	GLN	0	0.001	-0.005	18.371	-1.069	-1.069	0.000	0.000	0.000	0.000
328	A	334	ALA	0	-0.033	0.000	17.293	-0.667	-0.667	0.000	0.000	0.000	0.000
329	A	335	ARG	1	0.896	0.956	15.777	13.768	13.768	0.000	0.000	0.000	0.000
330	A	336	ASN	0	0.004	-0.005	10.831	0.259	0.259	0.000	0.000	0.000	0.000
331	A	337	MET	0	-0.030	-0.021	13.963	-0.874	-0.874	0.000	0.000	0.000	0.000
332	A	338	LEU	0	-0.031	-0.001	16.531	0.359	0.359	0.000	0.000	0.000	0.000
333	A	339	ILE	0	-0.001	0.015	12.020	-0.086	-0.086	0.000	0.000	0.000	0.000
334	A	340	GLU	-1	-0.892	-0.960	14.376	-16.576	-16.576	0.000	0.000	0.000	0.000
335	A	341	ALA	0	0.043	0.008	13.443	-1.536	-1.536	0.000	0.000	0.000	0.000
336	A	342	GLY	0	-0.008	-0.015	14.521	0.851	0.851	0.000	0.000	0.000	0.000
337	A	343	GLY	0	-0.005	0.003	16.369	0.917	0.917	0.000	0.000	0.000	0.000
338	A	344	ILE	0	-0.049	-0.014	18.219	0.909	0.909	0.000	0.000	0.000	0.000
339	A	345	MET	0	-0.006	-0.003	17.926	-0.771	-0.771	0.000	0.000	0.000	0.000
340	A	346	MET	0	-0.055	-0.012	15.857	0.307	0.307	0.000	0.000	0.000	0.000
341	A	347	PRO	0	-0.004	-0.008	17.186	-0.273	-0.273	0.000	0.000	0.000	0.000
342	A	348	GLY	0	0.011	0.023	13.649	-0.782	-0.782	0.000	0.000	0.000	0.000
343	A	349	ASN	0	0.037	-0.003	9.114	1.750	1.750	0.000	0.000	0.000	0.000
344	A	350	PRO	0	0.009	-0.014	12.619	-0.107	-0.107	0.000	0.000	0.000	0.000
345	A	351	ILE	0	-0.046	-0.011	11.314	0.738	0.738	0.000	0.000	0.000	0.000
346	A	352	LYS	1	0.768	0.886	10.478	17.887	17.887	0.000	0.000	0.000	0.000
347	A	353	ILE	0	0.039	0.014	8.600	1.059	1.059	0.000	0.000	0.000	0.000
348	A	354	SER	0	0.024	0.006	8.362	-0.705	-0.705	0.000	0.000	0.000	0.000
349	A	355	GLY	0	-0.012	-0.013	7.746	-0.120	-0.120	0.000	0.000	0.000	0.000
350	A	356	CYS	0	-0.051	-0.006	4.096	-1.726	-1.432	0.000	-0.053	-0.240	0.000
351	A	357	ALA	0	-0.016	-0.010	2.397	-0.080	0.566	1.228	-0.785	-1.090	-0.001
352	A	358	ASP	-1	-0.797	-0.889	3.900	-22.304	-22.318	0.000	0.009	0.005	0.000
353	A	359	PRO	0	-0.013	0.005	5.595	2.059	2.059	0.000	0.000	0.000	0.000
354	A	360	HIS	0	0.003	0.002	8.616	0.845	0.845	0.000	0.000	0.000	0.000
355	A	361	VAL	0	0.011	0.012	10.815	0.830	0.830	0.000	0.000	0.000	0.000
356	A	362	MET	0	-0.042	-0.015	6.448	-2.134	-2.134	0.000	0.000	0.000	0.000
357	A	363	PRO	0	0.019	0.006	8.002	1.921	1.921	0.000	0.000	0.000	0.000
358	A	364	GLY	0	0.073	0.022	10.912	0.614	0.614	0.000	0.000	0.000	0.000
359	A	365	ALA	0	-0.037	-0.009	14.192	-0.995	-0.995	0.000	0.000	0.000	0.000
360	A	366	ALA	0	0.019	0.036	15.907	0.073	0.073	0.000	0.000	0.000	0.000
361	A	367	THR	0	0.005	-0.022	17.583	1.024	1.024	0.000	0.000	0.000	0.000
362	A	368	LEU	0	0.004	-0.005	20.655	-0.552	-0.552	0.000	0.000	0.000	0.000
363	A	369	ASP	-1	-0.732	-0.835	21.894	-13.278	-13.278	0.000	0.000	0.000	0.000
364	A	370	GLN	0	0.032	0.068	16.174	0.470	0.470	0.000	0.000	0.000	0.000
365	A	371	HIS	0	0.024	-0.003	13.437	0.542	0.542	0.000	0.000	0.000	0.000
366	A	372	GLY	0	0.038	0.006	17.770	-0.295	-0.295	0.000	0.000	0.000	0.000
367	A	373	GLU	-1	-0.999	-0.991	20.925	-12.833	-12.833	0.000	0.000	0.000	0.000
368	A	374	GLN	0	0.004	-0.007	15.880	0.894	0.894	0.000	0.000	0.000	0.000
369	A	375	ILE	0	0.009	0.003	15.051	-0.218	-0.218	0.000	0.000	0.000	0.000
370	A	376	ARG	1	0.822	0.875	18.164	13.445	13.445	0.000	0.000	0.000	0.000
371	A	377	GLN	0	-0.041	0.008	20.389	0.751	0.751	0.000	0.000	0.000	0.000
372	A	378	GLU	-1	-0.827	-0.880	14.062	-22.034	-22.034	0.000	0.000	0.000	0.000
373	A	379	PHE	0	-0.011	0.002	15.507	0.075	0.075	0.000	0.000	0.000	0.000
374	A	380	SER	0	-0.021	-0.022	20.769	0.929	0.929	0.000	0.000	0.000	0.000
375	A	381	SER	0	-0.048	-0.011	23.747	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)