FMO DATABASE

FMODB ID: R86N8

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5514697.564928
FMO2-HF: Nuclear repulsion	5368732.132337
FMO2-HF: Total energy	-145965.432591
FMO2-MP2: Total energy	-146383.468973

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.
-146.317	-141.816	1.125	-2.456	-3.172	-0.005

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 : 0.944 / q_NPA : 0.950

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	-0.012	-0.008	3.800	-3.327	-1.213	-0.040	-1.136	-0.939	0.000
4	A	10	PHE	0	-0.011	-0.011	6.703	2.268	2.268	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.921	-0.952	3.589	-52.518	-51.407	0.009	-0.483	-0.637	-0.003
6	A	12	GLY	0	-0.034	-0.014	5.779	2.527	2.527	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.045	-0.007	8.926	2.586	2.586	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.007	-0.006	10.747	-1.838	-1.838	0.000	0.000	0.000	0.000
9	A	15	VAL	0	-0.019	-0.021	13.183	1.544	1.544	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.008	0.001	15.261	-0.374	-0.374	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.726	-0.860	16.936	-15.520	-15.520	0.000	0.000	0.000	0.000
12	A	18	MET	0	0.007	0.013	18.986	0.162	0.162	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.128	-0.048	19.939	0.614	0.614	0.000	0.000	0.000	0.000
14	A	20	HIS	0	-0.055	-0.039	22.235	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.006	-0.015	24.163	0.219	0.219	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.003	-0.001	22.113	-0.476	-0.476	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.022	-0.030	22.112	-0.369	-0.369	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.021	0.009	21.949	-0.277	-0.277	0.000	0.000	0.000	0.000
19	A	25	PRO	0	0.013	0.017	18.749	-0.656	-0.656	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.024	0.010	17.259	-1.060	-1.060	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.035	0.021	16.728	-0.622	-0.622	0.000	0.000	0.000	0.000
22	A	28	THR	0	-0.005	-0.033	15.102	-0.876	-0.876	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.022	-0.013	11.387	-0.625	-0.625	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.021	-0.001	11.518	-1.894	-1.894	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.018	0.003	10.360	-1.458	-1.458	0.000	0.000	0.000	0.000
26	A	32	CYS	0	-0.052	-0.009	8.805	-2.124	-2.124	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.029	-0.029	7.127	-4.202	-4.202	0.000	0.000	0.000	0.000
28	A	34	MET	0	-0.076	-0.026	5.844	-2.327	-2.327	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.049	0.014	4.162	-0.157	-0.068	-0.001	-0.023	-0.065	0.000
30	A	36	ALA	0	-0.003	0.025	4.960	-0.756	-0.667	-0.001	-0.002	-0.086	0.000
31	A	37	ARG	1	0.776	0.875	8.519	22.327	22.327	0.000	0.000	0.000	0.000
32	A	38	VAL	0	-0.023	-0.017	10.236	2.275	2.275	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.017	0.014	12.922	-0.339	-0.339	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.821	0.921	16.127	16.036	16.036	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.002	-0.013	18.615	0.183	0.183	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.759	-0.807	21.439	-13.988	-13.988	0.000	0.000	0.000	0.000
37	A	43	PRO	0	0.023	0.020	24.535	0.118	0.118	0.000	0.000	0.000	0.000
38	A	44	PRO	0	0.059	0.012	27.974	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.033	-0.014	29.008	0.375	0.375	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.033	-0.020	29.740	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.020	0.009	26.040	-0.268	-0.268	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.763	-0.911	22.776	-12.773	-12.773	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.817	-0.911	25.432	-10.574	-10.574	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.073	-0.035	23.720	0.020	0.020	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.738	0.820	20.060	14.492	14.492	0.000	0.000	0.000	0.000
46	A	52	THR	0	-0.056	-0.026	25.899	0.273	0.273	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.029	0.007	27.241	0.388	0.388	0.000	0.000	0.000	0.000
48	A	54	GLY	0	0.001	0.047	28.074	-0.283	-0.283	0.000	0.000	0.000	0.000
49	A	55	PRO	0	-0.018	-0.028	27.210	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	56	TYR	0	0.011	-0.016	27.292	-0.388	-0.388	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.002	-0.007	24.318	0.369	0.369	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.900	-0.943	23.707	-12.961	-12.961	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.033	-0.012	24.312	-0.408	-0.408	0.000	0.000	0.000	0.000
54	A	60	GLN	0	0.032	0.029	18.966	-0.140	-0.140	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.012	-0.023	23.986	0.158	0.158	0.000	0.000	0.000	0.000
56	A	62	LEU	0	0.030	0.000	22.340	-0.595	-0.595	0.000	0.000	0.000	0.000
57	A	63	TYR	0	-0.013	-0.004	22.144	-0.416	-0.416	0.000	0.000	0.000	0.000
58	A	64	TYR	0	0.019	0.004	18.864	-0.730	-0.730	0.000	0.000	0.000	0.000
59	A	65	SER	0	0.019	-0.027	18.535	-0.557	-0.557	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.009	-0.024	17.277	-1.032	-1.032	0.000	0.000	0.000	0.000
61	A	67	ILE	0	-0.053	-0.020	16.915	-0.759	-0.759	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.018	-0.012	15.988	-0.188	-0.188	0.000	0.000	0.000	0.000
63	A	69	HIS	1	0.910	0.984	11.172	22.435	22.435	0.000	0.000	0.000	0.000
64	A	70	GLY	0	-0.016	-0.015	10.337	-0.976	-0.976	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.774	0.930	10.820	16.707	16.707	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.868	-0.933	12.047	-24.076	-24.076	0.000	0.000	0.000	0.000
67	A	73	SER	0	-0.010	-0.033	14.880	1.054	1.054	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.020	0.020	18.600	0.130	0.130	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.050	-0.014	21.384	0.283	0.283	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.005	-0.017	24.243	0.010	0.010	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.895	-0.955	27.312	-9.578	-9.578	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.003	-0.002	27.280	0.215	0.215	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.907	0.951	31.256	9.016	9.016	0.000	0.000	0.000	0.000
74	A	80	ASN	0	-0.027	-0.012	32.868	0.142	0.142	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.867	-0.948	32.920	-9.155	-9.155	0.000	0.000	0.000	0.000
76	A	82	HIS	0	-0.042	-0.012	29.168	0.003	0.003	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.776	-0.889	28.718	-11.374	-11.374	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.920	0.967	28.162	8.928	8.928	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.005	-0.006	29.234	-0.214	-0.214	0.000	0.000	0.000	0.000
80	A	86	ILE	0	-0.004	0.010	23.990	-0.316	-0.316	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.007	-0.021	24.040	-0.527	-0.527	0.000	0.000	0.000	0.000
82	A	88	ILE	0	0.013	0.001	24.630	-0.334	-0.334	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.094	-0.085	24.328	0.146	0.146	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.009	0.015	20.275	-0.354	-0.354	0.000	0.000	0.000	0.000
85	A	91	LEU	0	0.019	0.015	20.562	-0.544	-0.544	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.846	0.955	22.122	11.408	11.408	0.000	0.000	0.000	0.000
87	A	93	GLN	0	-0.036	-0.013	18.568	-0.630	-0.630	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.034	0.016	17.306	-0.896	-0.896	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.804	-0.901	14.355	-18.332	-18.332	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.020	-0.020	16.095	0.794	0.794	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.003	0.019	18.235	-0.448	-0.448	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.002	0.001	19.302	0.469	0.469	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.836	-0.911	21.133	-10.967	-10.967	0.000	0.000	0.000	0.000
94	A	100	ASN	0	0.059	0.010	24.171	-0.091	-0.091	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.017	0.015	26.173	0.323	0.323	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.894	0.935	29.377	8.623	8.623	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.099	0.045	32.526	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.026	0.024	33.525	0.233	0.233	0.000	0.000	0.000	0.000
99	A	105	THR	0	-0.118	-0.066	31.828	0.203	0.203	0.000	0.000	0.000	0.000
100	A	106	MET	0	0.072	0.033	26.426	0.097	0.097	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.892	-0.942	31.070	-8.524	-8.524	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.925	0.960	34.008	8.617	8.617	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.071	-0.033	30.829	0.186	0.186	0.000	0.000	0.000	0.000
104	A	110	GLY	0	-0.070	-0.037	33.632	-0.106	-0.106	0.000	0.000	0.000	0.000
105	A	111	PHE	0	-0.011	-0.011	29.028	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	112	SER	0	0.078	0.051	30.836	-0.237	-0.237	0.000	0.000	0.000	0.000
107	A	113	TRP	0	0.055	0.014	25.904	-0.268	-0.268	0.000	0.000	0.000	0.000
108	A	114	GLU	-1	-0.916	-0.964	30.326	-8.986	-8.986	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.011	0.009	31.264	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.027	-0.026	26.159	-0.215	-0.215	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.037	-0.011	27.578	-0.334	-0.334	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.973	-0.980	28.764	-9.117	-9.117	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.060	-0.018	26.267	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	120	ASN	0	-0.022	-0.051	21.091	0.032	0.032	0.000	0.000	0.000	0.000
115	A	121	PRO	0	0.037	0.036	25.209	-0.160	-0.160	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.860	0.908	18.598	14.128	14.128	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.014	0.019	20.336	-0.579	-0.579	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.032	-0.008	19.165	0.654	0.654	0.000	0.000	0.000	0.000
119	A	125	TYR	0	-0.061	-0.042	21.186	-0.338	-0.338	0.000	0.000	0.000	0.000
120	A	126	ALA	0	0.012	0.000	21.067	0.293	0.293	0.000	0.000	0.000	0.000
121	A	127	SER	0	0.039	0.026	23.086	-0.185	-0.185	0.000	0.000	0.000	0.000
122	A	128	SER	0	-0.006	0.012	24.055	0.044	0.044	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.023	0.018	26.071	0.109	0.109	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.044	-0.006	29.513	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.041	-0.050	32.156	0.064	0.064	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.092	0.068	31.150	0.130	0.130	0.000	0.000	0.000	0.000
127	A	133	HIS	0	-0.015	-0.023	29.811	0.381	0.381	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.032	-0.012	33.517	0.311	0.311	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.063	0.030	36.538	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	136	PRO	0	-0.027	-0.034	39.440	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	137	LEU	0	0.001	-0.004	39.195	0.099	0.099	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.918	0.988	36.271	7.827	7.827	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.859	-0.933	36.127	-8.120	-8.120	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.030	-0.007	38.433	0.098	0.098	0.000	0.000	0.000	0.000
135	A	141	PRO	0	-0.053	-0.037	37.047	-0.240	-0.240	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.033	0.013	34.082	0.126	0.126	0.000	0.000	0.000	0.000
137	A	143	TYR	0	0.051	0.032	32.765	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	144	ASP	-1	-0.688	-0.839	29.999	-9.539	-9.539	0.000	0.000	0.000	0.000
139	A	145	THR	0	0.003	-0.017	32.154	0.064	0.064	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.006	0.002	35.525	0.211	0.211	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.025	0.023	32.503	0.214	0.214	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.024	-0.041	32.298	0.347	0.347	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.029	-0.021	35.732	0.163	0.163	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.038	-0.024	38.661	0.146	0.146	0.000	0.000	0.000	0.000
145	A	151	SER	0	-0.017	0.007	35.828	0.081	0.081	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.061	0.033	37.821	0.047	0.047	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.013	0.009	34.140	0.113	0.113	0.000	0.000	0.000	0.000
148	A	154	MET	0	-0.018	0.003	37.414	0.091	0.091	0.000	0.000	0.000	0.000
149	A	155	MET	0	0.004	0.000	39.338	0.093	0.093	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.827	-0.909	38.925	-6.961	-6.961	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.030	-0.003	37.179	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.025	0.002	39.612	0.109	0.109	0.000	0.000	0.000	0.000
153	A	159	TYR	0	-0.020	-0.025	41.657	0.065	0.065	0.000	0.000	0.000	0.000
154	A	160	PRO	0	0.023	0.002	44.599	0.017	0.017	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.905	-0.944	47.104	-5.964	-5.964	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.084	-0.031	45.900	0.076	0.076	0.000	0.000	0.000	0.000
157	A	163	PRO	0	-0.009	-0.014	46.234	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.004	0.002	43.285	-0.108	-0.108	0.000	0.000	0.000	0.000
159	A	165	VAL	0	-0.030	-0.009	38.980	0.013	0.013	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.926	0.974	30.975	9.206	9.206	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.070	0.044	31.407	0.038	0.038	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.018	-0.011	32.826	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	169	THR	0	-0.055	-0.046	26.592	-0.258	-0.258	0.000	0.000	0.000	0.000
164	A	170	SER	0	-0.007	-0.002	27.256	0.402	0.402	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.030	0.009	27.330	-0.337	-0.337	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.041	0.029	27.613	-0.212	-0.212	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.859	-0.953	25.624	-10.832	-10.832	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.032	-0.022	22.126	-0.440	-0.440	0.000	0.000	0.000	0.000
169	A	175	CYS	0	-0.025	0.000	22.875	-0.393	-0.393	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.039	0.011	24.135	-0.200	-0.200	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.044	0.025	21.391	-0.263	-0.263	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.008	-0.012	18.811	-0.645	-0.645	0.000	0.000	0.000	0.000
173	A	179	TYR	0	-0.025	-0.020	20.003	-0.386	-0.386	0.000	0.000	0.000	0.000
174	A	180	LEU	0	0.002	0.022	19.933	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	181	PHE	0	-0.016	-0.015	12.604	-0.230	-0.230	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.033	-0.030	17.253	-0.239	-0.239	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.051	0.020	18.832	0.092	0.092	0.000	0.000	0.000	0.000
178	A	184	ILE	0	-0.004	-0.003	16.337	0.118	0.118	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.003	0.005	14.040	-0.140	-0.140	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.033	-0.014	16.482	0.142	0.142	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.016	-0.006	19.522	0.296	0.296	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.019	-0.004	13.953	0.187	0.187	0.000	0.000	0.000	0.000
183	A	189	TYR	0	-0.002	0.010	16.314	0.227	0.227	0.000	0.000	0.000	0.000
184	A	190	GLY	0	-0.011	-0.007	17.619	0.353	0.353	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.829	0.901	16.032	16.124	16.124	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.930	-0.948	14.751	-16.411	-16.411	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.891	0.945	18.754	11.006	11.006	0.000	0.000	0.000	0.000
188	A	194	SER	0	-0.029	-0.016	22.215	0.225	0.225	0.000	0.000	0.000	0.000
189	A	195	GLN	0	0.007	0.025	19.706	0.266	0.266	0.000	0.000	0.000	0.000
190	A	196	ARG	1	0.876	0.925	23.117	10.934	10.934	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.033	0.026	22.792	-0.309	-0.309	0.000	0.000	0.000	0.000
192	A	198	ALA	0	-0.039	-0.038	23.794	0.476	0.476	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.007	-0.010	24.559	-0.201	-0.201	0.000	0.000	0.000	0.000
194	A	200	VAL	0	-0.035	-0.014	22.016	0.222	0.222	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.869	-0.937	25.142	-9.934	-9.934	0.000	0.000	0.000	0.000
196	A	202	ILE	0	0.007	0.006	23.904	0.162	0.162	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.057	0.032	27.256	0.051	0.051	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.037	-0.016	27.850	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	205	PHE	0	-0.012	0.008	29.710	0.081	0.081	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.831	-0.925	30.927	-8.808	-8.808	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.031	-0.011	27.443	0.019	0.019	0.000	0.000	0.000	0.000
202	A	208	THR	0	-0.033	-0.024	29.318	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	209	LEU	0	0.008	0.005	31.513	0.130	0.130	0.000	0.000	0.000	0.000
204	A	210	SER	0	-0.085	-0.046	29.599	0.049	0.049	0.000	0.000	0.000	0.000
205	A	211	PHE	0	-0.016	-0.026	25.337	-0.152	-0.152	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.029	-0.004	31.428	0.090	0.090	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.886	-0.942	33.451	-8.031	-8.031	0.000	0.000	0.000	0.000
208	A	214	HIS	0	0.016	-0.006	35.314	0.320	0.320	0.000	0.000	0.000	0.000
209	A	215	GLY	0	0.014	0.013	38.148	0.215	0.215	0.000	0.000	0.000	0.000
210	A	216	LEU	0	0.011	0.007	37.708	0.200	0.200	0.000	0.000	0.000	0.000
211	A	217	MET	0	-0.040	-0.021	35.981	0.210	0.210	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.045	0.024	41.055	0.173	0.173	0.000	0.000	0.000	0.000
213	A	219	TYR	0	-0.028	0.007	43.475	0.210	0.210	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.020	-0.010	42.131	0.158	0.158	0.000	0.000	0.000	0.000
215	A	221	ALA	0	-0.042	-0.009	45.200	0.123	0.123	0.000	0.000	0.000	0.000
216	A	222	THR	0	-0.056	-0.044	47.012	0.162	0.162	0.000	0.000	0.000	0.000
217	A	223	GLY	0	0.005	0.012	48.454	0.129	0.129	0.000	0.000	0.000	0.000
218	A	224	LYS	1	0.909	0.959	48.336	6.170	6.170	0.000	0.000	0.000	0.000
219	A	225	SER	0	-0.013	-0.010	44.735	-0.168	-0.168	0.000	0.000	0.000	0.000
220	A	226	PRO	0	-0.003	0.012	44.488	0.111	0.111	0.000	0.000	0.000	0.000
221	A	227	GLN	0	-0.051	-0.047	43.016	0.221	0.221	0.000	0.000	0.000	0.000
222	A	228	ARG	1	0.779	0.895	42.808	6.992	6.992	0.000	0.000	0.000	0.000
223	A	229	LEU	0	0.049	0.017	41.959	0.154	0.154	0.000	0.000	0.000	0.000
224	A	230	GLY	0	-0.025	-0.003	41.582	0.059	0.059	0.000	0.000	0.000	0.000
225	A	231	ASN	0	-0.040	-0.025	38.832	-0.291	-0.291	0.000	0.000	0.000	0.000
226	A	232	ARG	1	0.936	0.997	39.987	6.412	6.412	0.000	0.000	0.000	0.000
227	A	233	HIS	0	0.056	0.029	37.859	0.104	0.104	0.000	0.000	0.000	0.000
228	A	234	PRO	0	-0.018	-0.004	40.309	0.186	0.186	0.000	0.000	0.000	0.000
229	A	235	TYR	0	-0.027	-0.022	41.518	0.209	0.209	0.000	0.000	0.000	0.000
230	A	236	MET	0	-0.037	0.006	38.351	0.077	0.077	0.000	0.000	0.000	0.000
231	A	237	ALA	0	-0.011	0.022	43.740	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	238	PRO	0	-0.009	0.001	45.005	0.091	0.091	0.000	0.000	0.000	0.000
233	A	239	PHE	0	0.059	-0.007	36.401	-0.105	-0.105	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.805	-0.897	41.173	-6.896	-6.896	0.000	0.000	0.000	0.000
235	A	241	VAL	0	-0.022	-0.019	38.447	-0.130	-0.130	0.000	0.000	0.000	0.000
236	A	242	PHE	0	-0.074	-0.046	41.109	0.219	0.219	0.000	0.000	0.000	0.000
237	A	243	ASN	0	-0.001	-0.006	42.856	-0.291	-0.291	0.000	0.000	0.000	0.000
238	A	244	THR	0	-0.024	-0.029	43.284	0.102	0.102	0.000	0.000	0.000	0.000
239	A	245	GLN	0	-0.053	-0.014	45.909	0.001	0.001	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.843	-0.913	42.763	-7.112	-7.112	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.936	0.969	35.692	8.219	8.219	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.016	0.013	39.847	0.038	0.038	0.000	0.000	0.000	0.000
243	A	249	ILE	0	0.002	0.005	38.328	-0.215	-0.215	0.000	0.000	0.000	0.000
244	A	250	THR	0	-0.042	-0.016	35.287	0.125	0.125	0.000	0.000	0.000	0.000
245	A	251	ILE	0	0.018	0.009	38.174	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	252	CYS	0	-0.041	-0.017	36.911	0.036	0.036	0.000	0.000	0.000	0.000
247	A	253	CYS	0	0.007	0.014	39.079	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	254	GLY	0	0.047	0.012	40.869	0.108	0.108	0.000	0.000	0.000	0.000
249	A	255	ASN	0	-0.026	-0.016	41.572	0.166	0.166	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.734	-0.871	44.569	-6.003	-6.003	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.929	0.976	42.888	6.744	6.744	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.002	-0.014	39.896	0.022	0.022	0.000	0.000	0.000	0.000
253	A	259	PHE	0	0.072	0.019	44.252	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	260	SER	0	-0.020	-0.008	47.091	0.073	0.073	0.000	0.000	0.000	0.000
255	A	261	ALA	0	0.029	0.014	44.840	0.062	0.062	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.024	0.007	43.967	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	263	CYS	0	-0.049	-0.025	46.278	0.053	0.053	0.000	0.000	0.000	0.000
258	A	264	GLN	0	-0.032	-0.006	48.692	0.013	0.013	0.000	0.000	0.000	0.000
259	A	265	ALA	0	0.006	0.011	45.909	0.050	0.050	0.000	0.000	0.000	0.000
260	A	266	LEU	0	-0.070	-0.040	46.554	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.941	-0.964	49.733	-5.590	-5.590	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.026	-0.012	51.030	0.079	0.079	0.000	0.000	0.000	0.000
263	A	269	THR	0	-0.006	-0.011	53.523	0.014	0.014	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.893	-0.955	54.928	-5.309	-5.309	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.027	-0.026	52.510	0.051	0.051	0.000	0.000	0.000	0.000
266	A	272	VAL	0	-0.036	-0.007	52.208	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	273	ASN	0	0.005	-0.014	54.367	-0.056	-0.056	0.000	0.000	0.000	0.000
268	A	274	ASP	-1	-0.796	-0.873	57.030	-5.053	-5.053	0.000	0.000	0.000	0.000
269	A	275	PRO	0	0.007	-0.011	57.262	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	276	ARG	1	0.811	0.900	56.907	5.155	5.155	0.000	0.000	0.000	0.000
271	A	277	PHE	0	-0.035	-0.027	52.649	-0.092	-0.092	0.000	0.000	0.000	0.000
272	A	278	SER	0	0.055	0.046	52.814	-0.114	-0.114	0.000	0.000	0.000	0.000
273	A	279	SER	0	0.049	0.031	51.609	-0.073	-0.073	0.000	0.000	0.000	0.000
274	A	280	ASN	0	0.035	-0.018	45.807	-0.076	-0.076	0.000	0.000	0.000	0.000
275	A	281	ILE	0	0.013	0.004	48.818	-0.043	-0.043	0.000	0.000	0.000	0.000
276	A	282	LEU	0	-0.028	-0.005	50.685	0.011	0.011	0.000	0.000	0.000	0.000
277	A	283	ARG	1	0.823	0.904	47.023	6.127	6.127	0.000	0.000	0.000	0.000
278	A	284	VAL	0	-0.026	-0.008	46.634	-0.035	-0.035	0.000	0.000	0.000	0.000
279	A	285	GLN	0	-0.053	-0.011	49.367	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	286	ASN	0	-0.072	-0.048	52.878	0.093	0.093	0.000	0.000	0.000	0.000
281	A	287	GLN	0	0.082	0.028	48.394	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	288	ALA	0	0.009	0.016	50.389	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	289	ILE	0	-0.004	-0.014	52.042	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	290	LEU	0	0.012	0.012	49.151	0.012	0.012	0.000	0.000	0.000	0.000
285	A	291	LYS	1	0.954	0.982	45.404	6.551	6.551	0.000	0.000	0.000	0.000
286	A	292	GLN	0	-0.016	-0.015	49.936	0.052	0.052	0.000	0.000	0.000	0.000
287	A	293	TYR	0	-0.043	-0.014	52.967	0.068	0.068	0.000	0.000	0.000	0.000
288	A	294	ILE	0	0.042	0.027	46.769	0.010	0.010	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.823	-0.921	47.156	-6.416	-6.416	0.000	0.000	0.000	0.000
290	A	296	ARG	1	0.885	0.945	49.853	5.425	5.425	0.000	0.000	0.000	0.000
291	A	297	THR	0	0.057	0.031	50.055	0.084	0.084	0.000	0.000	0.000	0.000
292	A	298	LEU	0	0.038	0.037	45.043	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.909	0.979	48.154	5.573	5.573	0.000	0.000	0.000	0.000
294	A	300	THR	0	-0.084	-0.070	50.078	0.028	0.028	0.000	0.000	0.000	0.000
295	A	301	GLN	0	-0.015	-0.008	47.255	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	302	ALA	0	0.072	0.035	43.955	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	303	ALA	0	-0.005	-0.020	40.177	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.911	-0.963	37.626	-8.175	-8.175	0.000	0.000	0.000	0.000
299	A	305	VAL	0	-0.036	-0.008	40.472	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	306	TRP	0	-0.027	-0.032	42.862	0.035	0.035	0.000	0.000	0.000	0.000
301	A	307	LEU	0	-0.002	-0.003	36.114	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	308	ALA	0	0.001	0.008	39.059	-0.075	-0.075	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.936	0.962	40.501	6.348	6.348	0.000	0.000	0.000	0.000
304	A	310	ILE	0	0.007	0.000	40.533	0.101	0.101	0.000	0.000	0.000	0.000
305	A	311	HIS	0	-0.004	0.004	34.502	-0.079	-0.079	0.000	0.000	0.000	0.000
306	A	312	GLU	-1	-0.951	-0.965	38.882	-7.116	-7.116	0.000	0.000	0.000	0.000
307	A	313	VAL	0	-0.073	-0.017	41.292	0.056	0.056	0.000	0.000	0.000	0.000
308	A	314	GLY	0	-0.033	-0.018	38.929	0.069	0.069	0.000	0.000	0.000	0.000
309	A	315	VAL	0	-0.065	-0.038	39.476	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	316	PRO	0	-0.022	-0.011	35.356	-0.104	-0.104	0.000	0.000	0.000	0.000
311	A	317	VAL	0	0.009	0.009	35.966	0.154	0.154	0.000	0.000	0.000	0.000
312	A	318	ALA	0	0.007	0.001	32.981	-0.235	-0.235	0.000	0.000	0.000	0.000
313	A	319	PRO	0	0.032	0.022	33.076	0.225	0.225	0.000	0.000	0.000	0.000
314	A	320	LEU	0	0.001	0.004	33.760	-0.219	-0.219	0.000	0.000	0.000	0.000
315	A	321	LEU	0	-0.060	-0.019	29.735	0.080	0.080	0.000	0.000	0.000	0.000
316	A	322	SER	0	0.000	-0.004	32.253	-0.139	-0.139	0.000	0.000	0.000	0.000
317	A	323	VAL	0	0.085	0.015	26.419	-0.182	-0.182	0.000	0.000	0.000	0.000
318	A	324	ALA	0	-0.009	-0.008	27.354	-0.397	-0.397	0.000	0.000	0.000	0.000
319	A	325	GLU	-1	-0.856	-0.935	28.318	-9.267	-9.267	0.000	0.000	0.000	0.000
320	A	326	ALA	0	0.029	0.026	26.050	-0.162	-0.162	0.000	0.000	0.000	0.000
321	A	327	ILE	0	-0.004	-0.006	22.987	-0.258	-0.258	0.000	0.000	0.000	0.000
322	A	328	LYS	1	0.927	0.962	23.353	10.421	10.421	0.000	0.000	0.000	0.000
323	A	329	LEU	0	-0.007	0.018	24.962	0.134	0.134	0.000	0.000	0.000	0.000
324	A	330	PRO	0	0.051	0.008	23.615	-0.535	-0.535	0.000	0.000	0.000	0.000
325	A	331	GLN	0	-0.004	-0.006	21.291	-0.864	-0.864	0.000	0.000	0.000	0.000
326	A	332	THR	0	0.011	-0.001	19.782	-0.469	-0.469	0.000	0.000	0.000	0.000
327	A	333	GLN	0	0.011	0.004	18.350	-1.194	-1.194	0.000	0.000	0.000	0.000
328	A	334	ALA	0	-0.035	0.000	17.279	-0.788	-0.788	0.000	0.000	0.000	0.000
329	A	335	ARG	1	0.902	0.960	15.749	14.259	14.259	0.000	0.000	0.000	0.000
330	A	336	ASN	0	0.020	0.010	10.718	0.362	0.362	0.000	0.000	0.000	0.000
331	A	337	MET	0	-0.028	-0.017	13.938	-0.916	-0.916	0.000	0.000	0.000	0.000
332	A	338	LEU	0	-0.038	-0.005	16.504	0.489	0.489	0.000	0.000	0.000	0.000
333	A	339	ILE	0	0.001	0.012	12.092	-0.185	-0.185	0.000	0.000	0.000	0.000
334	A	340	GLU	-1	-0.919	-0.977	14.200	-18.163	-18.163	0.000	0.000	0.000	0.000
335	A	341	ALA	0	0.027	0.004	13.184	-2.041	-2.041	0.000	0.000	0.000	0.000
336	A	342	GLY	0	-0.020	-0.022	13.667	1.158	1.158	0.000	0.000	0.000	0.000
337	A	343	GLY	0	0.016	0.018	15.414	1.107	1.107	0.000	0.000	0.000	0.000
338	A	344	ILE	0	-0.034	-0.006	17.621	1.048	1.048	0.000	0.000	0.000	0.000
339	A	345	MET	0	-0.005	-0.003	17.593	-0.993	-0.993	0.000	0.000	0.000	0.000
340	A	346	MET	0	-0.052	-0.009	15.891	0.479	0.479	0.000	0.000	0.000	0.000
341	A	347	PRO	0	-0.007	-0.009	17.281	-0.364	-0.364	0.000	0.000	0.000	0.000
342	A	348	GLY	0	0.021	0.026	13.705	-0.870	-0.870	0.000	0.000	0.000	0.000
343	A	349	ASN	0	0.037	0.001	9.113	2.236	2.236	0.000	0.000	0.000	0.000
344	A	350	PRO	0	0.010	-0.012	12.589	-0.145	-0.145	0.000	0.000	0.000	0.000
345	A	351	ILE	0	-0.034	-0.009	11.421	0.816	0.816	0.000	0.000	0.000	0.000
346	A	352	LYS	1	0.763	0.890	10.472	18.400	18.400	0.000	0.000	0.000	0.000
347	A	353	ILE	0	0.045	0.016	8.556	1.194	1.194	0.000	0.000	0.000	0.000
348	A	354	SER	0	0.014	0.000	8.357	-0.841	-0.841	0.000	0.000	0.000	0.000
349	A	355	GLY	0	-0.010	-0.010	7.746	0.145	0.145	0.000	0.000	0.000	0.000
350	A	356	CYS	0	-0.045	-0.003	4.101	-1.361	-1.048	0.000	-0.055	-0.258	0.000
351	A	357	ALA	0	-0.025	-0.015	2.434	-0.787	0.009	1.158	-0.767	-1.187	-0.002
352	A	358	ASP	-1	-0.812	-0.907	3.897	-24.218	-24.229	0.000	0.010	0.000	0.000
353	A	359	PRO	0	-0.025	-0.001	5.428	2.188	2.188	0.000	0.000	0.000	0.000
354	A	360	HIS	0	0.016	0.010	8.176	1.108	1.108	0.000	0.000	0.000	0.000
355	A	361	VAL	0	0.023	0.018	10.222	1.113	1.113	0.000	0.000	0.000	0.000
356	A	362	MET	0	-0.053	-0.024	5.931	-3.603	-3.603	0.000	0.000	0.000	0.000
357	A	363	PRO	0	0.015	0.003	7.218	2.400	2.400	0.000	0.000	0.000	0.000
358	A	364	GLY	0	0.069	0.022	9.982	1.091	1.091	0.000	0.000	0.000	0.000
359	A	365	ALA	0	-0.027	-0.009	13.414	-0.928	-0.928	0.000	0.000	0.000	0.000
360	A	366	ALA	0	0.019	0.039	15.385	-0.050	-0.050	0.000	0.000	0.000	0.000
361	A	367	THR	0	0.001	-0.019	16.894	1.145	1.145	0.000	0.000	0.000	0.000
362	A	368	LEU	0	0.004	-0.005	20.005	-0.488	-0.488	0.000	0.000	0.000	0.000
363	A	369	ASP	-1	-0.786	-0.899	21.793	-13.257	-13.257	0.000	0.000	0.000	0.000
364	A	370	GLN	0	0.041	0.069	15.155	0.370	0.370	0.000	0.000	0.000	0.000
365	A	371	HIS	0	0.016	-0.005	12.973	0.492	0.492	0.000	0.000	0.000	0.000
366	A	372	GLY	0	0.052	-0.003	17.762	-0.158	-0.158	0.000	0.000	0.000	0.000
367	A	373	GLU	-1	-1.016	-0.999	21.249	-12.887	-12.887	0.000	0.000	0.000	0.000
368	A	374	GLN	0	0.001	-0.005	15.789	1.055	1.055	0.000	0.000	0.000	0.000
369	A	375	ILE	0	0.014	0.009	16.243	-0.068	-0.068	0.000	0.000	0.000	0.000
370	A	376	ARG	1	0.865	0.926	19.126	13.386	13.386	0.000	0.000	0.000	0.000
371	A	377	GLN	0	-0.039	-0.004	21.161	0.649	0.649	0.000	0.000	0.000	0.000
372	A	378	GLU	-1	-0.840	-0.900	15.471	-20.103	-20.103	0.000	0.000	0.000	0.000
373	A	379	PHE	0	-0.022	-0.002	16.876	0.136	0.136	0.000	0.000	0.000	0.000
374	A	380	SER	0	-0.002	0.008	22.219	0.884	0.884	0.000	0.000	0.000	0.000
375	A	381	SER	0	-0.048	-0.010	25.287	0.014	0.014	0.000	0.000	0.000	0.000

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