FMO DATABASE

FMODB ID: YV982

Calculation Name: 1AGX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AGX

Chain ID: A

ChEMBL ID:

UniProt ID: P10172

Base Structure: X-ray

Registration Date: 2023-09-22

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4813183.797391
FMO2-HF: Nuclear repulsion	4688995.655251
FMO2-HF: Total energy	-124188.14214
FMO2-MP2: Total energy	-124552.93532

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:1:LYS)

Summations of interaction energy for fragment #1(A:1: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.
-107.716	-96.651	9.761	-8.483	-12.345	-0.099

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.947

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	3	ASN	0	-0.025	-0.021	3.554	-12.211	-10.005	-0.003	-1.103	-1.101	0.006
4	A	4	VAL	0	-0.002	0.009	6.120	4.687	4.687	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.005	-0.008	8.174	-1.535	-1.535	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.006	0.000	9.943	1.248	1.248	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.011	-0.010	13.054	0.358	0.358	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.023	-0.023	16.803	0.641	0.641	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.019	-0.073	18.845	0.568	0.568	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.067	0.014	21.774	0.669	0.669	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.008	-0.023	22.213	-0.537	-0.537	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.002	-0.007	23.186	-0.481	-0.481	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.028	0.031	18.133	0.129	0.129	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.001	0.008	18.749	-0.342	-0.342	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.005	-0.066	20.394	0.390	0.390	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.004	0.035	23.861	0.287	0.287	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.050	-0.026	25.998	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.001	-0.034	29.535	0.416	0.416	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.019	0.033	31.037	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.039	0.041	28.423	-0.330	-0.330	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.014	0.015	29.927	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.005	-0.007	30.704	-0.472	-0.472	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.033	-0.038	29.910	0.162	0.162	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.048	0.017	30.954	-0.162	-0.162	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.014	-0.027	31.020	0.070	0.070	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.003	0.028	28.885	-0.492	-0.492	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.025	0.013	29.811	0.171	0.171	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.050	0.034	26.362	-0.271	-0.271	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.008	0.002	27.086	0.255	0.255	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.932	0.965	25.840	10.354	10.354	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.048	0.019	19.546	0.246	0.246	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.045	0.018	20.021	-0.520	-0.520	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.052	0.009	14.355	-0.591	-0.591	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.931	14.241	-20.098	-20.098	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.056	-0.015	14.860	-0.905	-0.905	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.024	0.001	14.864	0.061	0.061	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.030	0.018	9.431	-0.832	-0.832	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.866	0.922	10.752	24.349	24.349	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.027	0.023	13.239	0.205	0.205	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.068	-0.020	11.882	0.844	0.844	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.002	-0.012	9.535	-2.608	-2.608	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.126	0.054	7.666	-4.836	-4.836	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.014	0.018	7.024	-4.860	-4.860	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.023	-0.023	3.907	-8.431	-8.239	-0.001	-0.036	-0.155	0.000
45	A	45	ASP	-1	-0.975	-0.993	2.338	-78.888	-77.026	2.440	-2.040	-2.262	-0.028
46	A	46	LEU	0	-0.085	-0.030	3.098	-6.133	-4.375	0.100	-0.913	-0.945	-0.009
47	A	47	ALA	0	-0.025	-0.034	1.982	1.025	2.259	4.352	-2.857	-2.729	-0.015
48	A	48	ASN	0	-0.037	0.002	2.274	-38.369	-34.814	2.872	-1.483	-4.945	-0.053
49	A	49	ILE	0	0.031	0.004	4.126	10.396	10.577	0.002	-0.036	-0.147	0.000
50	A	50	THR	0	0.026	-0.001	6.757	1.171	1.171	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.001	-0.007	10.376	0.845	0.845	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.012	0.013	13.395	0.903	0.903	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.011	-0.010	16.846	-0.582	-0.582	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.007	0.009	19.938	0.591	0.591	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.037	-0.010	22.114	0.656	0.656	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.001	0.023	22.540	-0.279	-0.279	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.005	0.023	25.619	0.400	0.400	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.050	0.022	26.852	-0.504	-0.504	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.025	-0.024	27.593	0.091	0.091	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.845	-0.914	29.181	-9.845	-9.845	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.063	-0.030	32.405	0.358	0.358	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.068	-0.012	27.288	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.000	-0.018	31.837	0.338	0.338	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.828	-0.944	32.104	-9.082	-9.082	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.995	1.018	32.008	8.824	8.824	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.848	-0.920	29.092	-10.176	-10.176	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.022	0.023	27.711	-0.546	-0.546	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.062	-0.054	27.420	-0.423	-0.423	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.018	0.020	27.648	-0.339	-0.339	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.047	0.023	21.267	-0.511	-0.511	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.000	-0.021	22.743	-0.656	-0.656	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.889	0.949	23.498	9.856	9.856	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.003	0.024	21.260	-0.817	-0.817	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.021	-0.022	18.093	-0.709	-0.709	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.002	-0.004	18.827	-0.774	-0.774	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.899	-0.953	20.448	-13.140	-13.140	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.082	-0.043	15.182	-0.629	-0.629	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.001	0.001	15.492	-0.992	-0.992	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.898	0.955	16.654	11.968	11.968	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.944	0.976	14.905	18.551	18.551	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.016	0.000	13.905	-1.091	-1.091	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.006	0.004	10.433	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.019	0.020	9.600	-2.791	-2.791	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.037	6.925	-0.607	-0.607	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.031	0.019	9.459	1.703	1.703	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.015	0.021	10.521	-1.630	-1.630	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.006	-0.001	11.552	0.778	0.778	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.012	-0.005	14.158	-0.295	-0.295	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.015	0.008	16.688	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.046	0.087	18.894	0.496	0.496	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.041	0.008	22.571	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.025	-0.018	25.024	0.211	0.211	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.920	-0.976	26.941	-9.936	-9.936	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.077	0.062	29.060	0.286	0.286	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.098	-0.015	22.301	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.793	-0.896	26.032	-9.951	-9.951	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.897	-0.962	27.733	-9.578	-9.578	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.033	0.004	23.719	0.261	0.261	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.003	-0.002	23.414	-0.195	-0.195	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.021	-0.029	24.400	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.074	0.018	27.355	0.063	0.063	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.045	0.027	21.617	0.103	0.103	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.056	-0.050	23.860	-0.513	-0.513	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.030	-0.009	24.822	0.158	0.158	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.014	0.020	26.210	0.160	0.160	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.016	0.006	20.685	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.055	-0.030	23.111	-0.317	-0.317	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.013	0.021	17.858	-0.488	-0.488	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.879	-0.954	16.656	-14.569	-14.569	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.779	0.901	12.881	18.241	18.241	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.006	-0.001	11.337	0.736	0.736	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.017	0.021	13.914	-0.879	-0.879	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.000	0.010	13.968	0.905	0.905	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.055	-0.017	16.635	-0.506	-0.506	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.062	0.034	15.913	0.274	0.274	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.056	-0.003	19.032	0.358	0.358	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.045	-0.023	20.851	-0.654	-0.654	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.033	-0.022	22.931	0.454	0.454	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.878	0.938	25.320	11.997	11.997	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.023	0.018	24.749	-0.625	-0.625	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.014	-0.007	21.580	0.174	0.174	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.058	-0.067	23.070	-0.306	-0.306	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.044	0.020	25.730	0.383	0.383	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.058	0.010	25.961	-0.508	-0.508	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.042	-0.023	24.891	0.101	0.101	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.008	0.013	22.357	0.115	0.115	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.761	-0.889	21.606	-13.611	-13.611	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.012	0.007	19.391	-0.622	-0.622	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.035	0.014	15.726	-0.851	-0.851	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.062	0.051	14.754	-1.620	-1.620	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.043	-0.005	15.855	-0.633	-0.633	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.025	-0.027	12.340	-0.543	-0.543	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.019	0.000	8.714	-0.403	-0.403	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.076	0.018	10.973	-2.130	-2.130	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.076	-0.024	12.912	0.183	0.183	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.009	0.003	7.489	0.141	0.141	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.007	0.029	7.880	-1.282	-1.282	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.013	-0.001	8.653	0.595	0.595	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.014	0.005	10.010	0.503	0.503	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.018	-0.037	4.748	-0.270	-0.193	-0.001	-0.015	-0.061	0.000
141	A	141	SER	0	0.007	0.025	5.853	0.345	0.345	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.051	-0.047	6.034	2.272	2.272	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.909	-0.957	8.717	-16.601	-16.601	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.025	-0.012	11.668	1.046	1.046	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.940	0.963	9.913	20.456	20.456	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.057	-0.041	15.194	0.808	0.808	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.882	0.967	16.290	15.424	15.424	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.026	0.005	19.651	0.564	0.564	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.002	0.009	19.165	-0.598	-0.598	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.035	-0.028	15.234	0.517	0.517	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.036	-0.010	19.337	-0.429	-0.429	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.011	0.007	15.862	0.188	0.188	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.007	-0.004	19.303	-0.468	-0.468	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.019	0.011	21.871	0.672	0.672	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.856	-0.922	18.736	-14.779	-14.779	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.024	0.016	19.519	0.098	0.098	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.020	-0.030	15.887	-0.519	-0.519	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.000	-0.030	19.741	0.473	0.473	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.075	0.048	21.826	-0.482	-0.482	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.039	-0.010	23.308	0.354	0.354	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.737	0.867	24.954	9.672	9.672	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.843	-0.948	27.962	-9.850	-9.850	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.049	0.019	25.005	0.251	0.251	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.057	-0.051	28.077	0.093	0.093	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.922	0.963	29.748	10.182	10.182	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.001	0.007	31.445	0.316	0.316	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.074	-0.037	32.190	0.360	0.360	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.084	0.000	32.779	-0.470	-0.470	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.074	-0.021	33.036	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.018	-0.003	31.249	-0.436	-0.436	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.027	0.007	25.620	0.125	0.125	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.031	0.021	26.271	-0.664	-0.664	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.001	0.008	28.443	0.248	0.248	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.057	-0.031	26.236	0.274	0.274	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.072	0.056	27.583	-0.233	-0.233	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.048	-0.015	28.582	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.014	0.016	30.430	0.172	0.172	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.057	-0.002	30.453	0.224	0.224	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.017	28.815	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.026	-0.014	23.343	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.095	-0.050	20.572	0.204	0.204	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.047	0.004	20.415	0.123	0.123	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.003	0.028	19.482	0.298	0.298	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.031	-0.032	12.238	-0.242	-0.242	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.034	0.007	15.942	0.188	0.188	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.890	-0.942	14.823	-17.712	-17.712	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.016	-0.008	10.718	-0.539	-0.539	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.943	0.970	10.364	16.816	16.816	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.004	0.005	11.268	0.953	0.953	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.048	-0.010	14.416	0.483	0.483	0.000	0.000	0.000	0.000
191	A	191	TRP	0	0.002	-0.023	14.557	0.571	0.571	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.043	0.023	20.087	0.386	0.386	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.928	0.975	23.726	10.318	10.318	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.017	0.000	23.203	-0.436	-0.436	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.010	0.016	24.598	0.460	0.460	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.028	-0.005	26.769	-0.081	-0.081	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.848	0.940	28.633	8.957	8.957	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.917	0.981	27.980	8.460	8.460	0.000	0.000	0.000	0.000
199	A	199	HIS	1	0.912	0.956	22.805	11.641	11.641	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.010	0.011	21.252	0.290	0.290	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.008	0.005	20.598	0.171	0.171	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.045	-0.016	24.588	0.065	0.065	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.002	-0.025	27.837	0.418	0.418	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.804	-0.877	29.711	-8.327	-8.327	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.047	-0.040	30.741	0.055	0.055	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.171	0.049	27.599	-0.451	-0.451	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.016	-0.008	24.864	0.307	0.307	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.881	-0.920	25.705	-11.055	-11.055	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.898	0.969	29.051	9.278	9.278	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.084	-0.034	30.833	0.362	0.362	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.043	-0.002	32.298	-0.091	-0.091	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.049	0.002	34.821	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.871	-0.953	33.590	-9.527	-9.527	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.030	-0.016	35.345	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.026	-0.004	33.367	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.009	0.016	37.559	0.124	0.124	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.018	0.009	40.414	-0.103	-0.103	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.020	0.018	39.981	0.172	0.172	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.017	-0.013	40.339	-0.158	-0.158	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.027	0.029	38.558	0.106	0.106	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.034	0.030	43.381	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.002	-0.014	43.790	-0.104	-0.104	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.006	-0.008	46.691	0.149	0.149	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.095	-0.084	48.700	-0.142	-0.142	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.918	-0.915	51.510	-5.627	-5.627	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.025	-0.022	54.883	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.054	0.008	52.325	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.019	0.007	54.993	0.112	0.112	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.009	-0.004	54.660	-0.137	-0.137	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.800	-0.903	55.263	-5.599	-5.599	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.005	0.002	49.526	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.027	-0.027	50.245	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.017	0.019	51.886	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.043	-0.011	51.590	0.027	0.027	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.033	-0.008	46.122	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.050	0.016	49.631	-0.068	-0.068	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.921	0.966	51.805	5.632	5.632	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.039	-0.010	48.918	0.034	0.034	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.024	0.003	49.147	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.106	-0.047	45.256	-0.177	-0.177	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.927	0.959	44.232	6.786	6.786	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.030	0.018	43.749	0.105	0.105	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.010	0.008	45.069	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.051	-0.016	40.596	0.020	0.020	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.023	-0.006	43.911	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.007	-0.006	43.359	-0.066	-0.066	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.035	0.024	44.888	0.091	0.091	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.030	-0.008	46.649	-0.173	-0.173	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.008	-0.011	47.727	0.039	0.039	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.059	0.014	45.691	-0.141	-0.141	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.068	0.032	46.841	0.027	0.027	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.040	-0.013	47.538	0.043	0.043	0.000	0.000	0.000	0.000
253	A	253	MET	0	0.011	0.037	51.038	-0.054	-0.054	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.061	0.049	53.308	0.079	0.079	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.044	-0.005	56.388	-0.052	-0.052	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.055	0.035	57.458	0.029	0.029	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.002	-0.017	53.827	0.038	0.038	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.003	0.024	55.411	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.022	-0.015	57.434	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.815	-0.915	57.078	-5.366	-5.366	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.033	-0.007	52.170	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.877	0.942	54.665	5.245	5.245	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.915	0.974	56.513	5.196	5.196	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.005	-0.002	53.414	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	265	HIS	0	-0.032	-0.001	51.611	-0.156	-0.156	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.963	-0.993	53.750	-5.460	-5.460	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-1.004	-0.997	57.005	-5.156	-5.156	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.091	-0.050	54.608	-0.052	-0.052	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.013	0.011	52.870	-0.102	-0.102	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.055	-0.013	48.807	-0.147	-0.147	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.010	-0.012	45.762	0.034	0.034	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.001	-0.003	47.584	-0.065	-0.065	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.011	-0.002	41.622	0.014	0.014	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.836	0.917	45.049	6.345	6.345	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.000	0.000	40.346	-0.080	-0.080	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.008	-0.016	42.037	0.136	0.136	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.940	0.985	41.754	6.458	6.458	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.048	-0.009	42.357	-0.041	-0.041	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.007	-0.020	37.063	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.053	-0.019	36.645	-0.194	-0.194	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.021	0.025	38.505	0.221	0.221	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.034	-0.037	39.119	-0.159	-0.159	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.014	-0.003	41.160	0.189	0.189	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.009	0.009	43.544	-0.084	-0.084	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.809	0.869	45.743	6.448	6.448	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.112	-0.069	47.343	0.083	0.083	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.023	0.004	49.419	0.121	0.121	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.902	-0.942	50.825	-5.849	-5.849	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.007	-0.027	52.089	0.135	0.135	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.007	0.025	52.365	-0.097	-0.097	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.783	-0.907	49.616	-6.192	-6.192	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.777	-0.879	51.326	-6.000	-6.000	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.905	0.965	53.215	5.144	5.144	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.080	-0.066	53.842	0.142	0.142	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.064	0.057	52.078	0.012	0.012	0.000	0.000	0.000	0.000
296	A	296	TRP	0	-0.047	-0.026	49.247	-0.084	-0.084	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.013	-0.011	42.815	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.041	0.032	44.372	0.015	0.015	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.044	-0.026	40.233	-0.119	-0.119	0.000	0.000	0.000	0.000
300	A	300	HIS	0	0.033	0.008	36.899	-0.109	-0.109	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.824	-0.920	34.527	-8.585	-8.585	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.036	0.019	33.366	-0.242	-0.242	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.001	-0.002	33.344	0.240	0.240	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.110	0.029	36.879	-0.095	-0.095	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.070	0.032	34.301	0.339	0.339	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.885	0.941	29.444	10.004	10.004	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.019	0.006	34.200	-0.044	-0.044	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.869	0.919	35.113	8.572	8.572	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.015	0.007	31.266	0.094	0.094	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.028	-0.004	33.615	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	311	MET	0	0.033	0.025	35.443	0.046	0.046	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.006	0.007	36.206	0.125	0.125	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.018	0.001	31.083	0.039	0.039	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.033	0.015	35.691	0.054	0.054	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.044	-0.011	38.480	0.135	0.135	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.107	-0.061	36.368	0.018	0.018	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.878	0.932	36.073	8.024	8.024	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.031	-0.015	39.892	0.140	0.140	0.000	0.000	0.000	0.000
319	A	319	ASN	0	0.051	0.007	43.158	-0.033	-0.033	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.850	-0.908	45.670	-6.374	-6.374	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.071	0.021	45.217	-0.162	-0.162	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.934	0.959	45.648	6.447	6.447	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.881	-0.937	41.301	-7.197	-7.197	0.000	0.000	0.000	0.000
324	A	324	ILE	0	0.017	-0.005	40.396	-0.226	-0.226	0.000	0.000	0.000	0.000
325	A	325	GLN	0	-0.040	0.004	40.451	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	326	ASN	0	0.031	0.010	40.445	-0.030	-0.030	0.000	0.000	0.000	0.000
327	A	327	MET	0	0.001	0.015	36.177	-0.203	-0.203	0.000	0.000	0.000	0.000
328	A	328	PHE	0	-0.035	-0.020	36.019	-0.284	-0.284	0.000	0.000	0.000	0.000
329	A	329	TRP	0	0.004	0.002	37.426	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.071	-0.044	34.002	-0.180	-0.180	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.029	-0.022	30.160	-0.428	-0.428	0.000	0.000	0.000	0.000

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