FMO DATABASE

FMODB ID: N1JYQ

Calculation Name: 2G6T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G6T

Chain ID: A

ChEMBL ID:

UniProt ID: Q97H28

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4774435.492742
FMO2-HF: Nuclear repulsion	4645951.535589
FMO2-HF: Total energy	-128483.957153
FMO2-MP2: Total energy	-128854.888064

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-21.213	-11.673	6.736	-5.272	-11.002	-0.058

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.013

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	LYS	1	0.959	0.982	2.598	-5.416	-2.693	1.319	-1.060	-2.982	-0.009
4	A	4	CYS	0	-0.044	-0.019	4.596	0.448	0.531	-0.001	-0.009	-0.073	0.000
5	A	5	LEU	0	0.049	0.051	7.679	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.001	0.004	10.797	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.035	0.025	13.274	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.003	-0.002	16.914	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.010	-0.012	16.778	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.015	-0.003	19.286	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.855	-0.920	21.093	-0.237	-0.237	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.778	-0.887	19.904	-0.250	-0.250	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.029	-0.034	13.699	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.022	-0.014	17.188	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.045	-0.018	19.322	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.037	-0.024	15.679	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.038	0.020	14.197	-0.059	-0.059	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.850	-0.922	13.933	-0.384	-0.384	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.820	0.905	13.765	0.157	0.157	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.020	0.017	10.314	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.024	0.023	9.484	-0.211	-0.211	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.010	0.007	10.304	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.724	-0.855	7.552	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.017	-0.004	5.632	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.111	-0.054	6.507	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.714	0.839	7.766	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.011	0.006	4.254	0.475	0.686	0.001	-0.046	-0.165	0.000
28	A	28	ASN	0	-0.093	-0.072	2.630	-1.289	1.114	2.251	-1.607	-3.047	-0.019
29	A	29	LEU	0	-0.037	-0.033	2.522	-4.161	-1.814	2.402	-2.159	-2.590	-0.022
30	A	30	SER	0	0.007	-0.004	2.790	-2.282	-1.010	0.764	-0.323	-1.712	-0.008
31	A	31	ILE	0	-0.001	0.005	4.034	0.378	0.430	0.001	0.005	-0.058	0.000
32	A	32	GLU	-1	-0.870	-0.931	4.966	-2.562	-2.512	-0.001	-0.001	-0.047	0.000
33	A	33	ALA	0	0.010	0.000	8.584	0.160	0.160	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.008	-0.008	12.255	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.017	0.017	15.030	0.058	0.058	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.016	-0.030	17.736	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.918	0.972	21.177	0.203	0.203	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.819	-0.901	24.770	-0.203	-0.203	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.817	0.898	22.516	0.254	0.254	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.014	-0.015	22.699	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.002	-0.005	22.275	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.944	0.964	21.934	0.210	0.210	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.030	-0.032	16.968	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.027	0.001	17.020	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.828	-0.895	14.987	-0.546	-0.546	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.024	-0.007	14.359	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.876	0.932	8.575	1.193	1.193	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.830	-0.907	14.232	-0.345	-0.345	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.044	-0.016	15.624	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.010	-0.002	15.457	0.031	0.031	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.828	-0.928	18.875	-0.255	-0.255	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.854	0.906	19.775	0.201	0.201	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.010	-0.010	20.452	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.906	-0.940	19.141	-0.277	-0.277	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.011	0.019	15.138	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.033	-0.019	15.430	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.058	-0.023	16.524	0.041	0.041	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.042	-0.015	11.204	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.877	-0.923	8.858	-0.239	-0.239	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.040	-0.053	8.013	-0.159	-0.159	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.834	-0.907	6.378	-0.301	-0.301	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.078	-0.091	6.137	0.054	0.054	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.006	0.024	10.609	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.045	-0.026	9.177	0.066	0.066	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.010	-0.008	13.477	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	-0.005	12.994	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.013	-0.036	18.371	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.817	0.888	22.094	0.216	0.216	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.849	-0.911	24.151	-0.196	-0.196	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.799	0.888	25.816	0.202	0.202	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.050	0.030	18.542	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.007	-0.028	23.496	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.831	-0.904	25.510	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.012	0.001	20.469	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.871	0.917	20.297	0.190	0.190	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.013	0.001	22.301	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.743	-0.831	23.640	-0.221	-0.221	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.019	-0.018	19.297	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.028	-0.016	21.285	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.968	-0.989	23.261	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.043	-0.030	20.857	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.037	-0.007	22.069	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.045	-0.016	16.650	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.016	0.008	16.398	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.717	-0.860	17.113	-0.205	-0.205	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.858	0.928	10.191	0.433	0.433	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.829	0.938	12.237	0.436	0.436	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.008	0.012	13.569	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.021	0.007	9.958	0.054	0.054	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.003	-0.007	14.639	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.102	0.080	14.632	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.915	0.936	15.664	0.201	0.201	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.026	-0.018	15.643	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.094	0.048	9.642	0.052	0.052	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.101	-0.035	14.930	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.005	0.016	16.771	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.025	-0.030	17.617	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.049	-0.017	16.867	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.029	-0.004	10.298	0.076	0.076	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.758	-0.881	8.559	0.926	0.926	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.018	0.006	4.769	0.044	0.127	-0.001	-0.004	-0.078	0.000
102	A	102	LYS	1	1.007	1.015	3.913	-6.159	-5.843	0.001	-0.068	-0.250	0.000
103	A	103	ARG	1	0.796	0.861	5.584	-0.744	-0.744	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.062	-0.055	8.965	-0.115	-0.115	0.000	0.000	0.000	0.000
105	A	105	CYS	0	0.047	0.023	5.787	0.046	0.046	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.878	0.963	7.453	-0.699	-0.699	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.040	-0.040	8.375	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.003	0.010	10.439	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.806	-0.880	7.804	-0.476	-0.476	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.071	-0.021	10.689	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.007	0.006	12.960	0.047	0.047	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.048	0.046	15.119	0.027	0.027	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.103	-0.041	17.107	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.005	-0.013	19.933	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.006	0.023	22.666	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.013	-0.017	26.273	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.728	-0.839	28.673	0.046	0.046	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.786	-0.883	30.697	0.028	0.028	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.024	0.007	30.472	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.017	0.012	22.307	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.047	0.016	24.397	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.074	0.039	23.959	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.004	-0.001	24.930	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.003	-0.006	20.225	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.017	-0.020	20.183	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.004	-0.002	20.445	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.077	-0.046	20.003	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.013	-0.008	16.131	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.013	0.010	16.958	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.040	-0.021	13.537	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.878	0.924	18.249	0.145	0.145	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.019	-0.003	20.639	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.033	0.026	18.431	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.037	-0.018	22.263	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.001	0.020	25.240	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.026	-0.013	27.937	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.034	-0.007	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.039	-0.026	30.027	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.061	0.025	32.674	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.015	-0.007	33.844	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.025	0.008	34.658	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.033	0.014	36.828	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.018	-0.007	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.870	-0.936	38.298	0.045	0.045	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.743	-0.892	39.611	0.034	0.034	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.034	-0.034	29.539	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.030	-0.032	34.479	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.867	0.943	35.946	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.019	0.012	30.548	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.022	-0.008	29.463	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.788	-0.850	32.027	0.075	0.075	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.054	-0.020	34.745	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.022	0.024	27.682	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.811	-0.912	30.517	0.069	0.069	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.070	0.047	33.023	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.005	-0.008	35.650	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.060	-0.027	29.800	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.960	-0.973	34.161	0.038	0.038	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.089	-0.035	36.691	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.885	-0.932	38.416	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.041	-0.016	37.832	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.884	0.935	40.483	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.001	0.006	44.134	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.811	-0.877	45.337	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.027	-0.036	46.426	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.800	-0.921	46.182	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.036	0.005	46.468	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.053	0.012	47.524	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.081	0.031	46.369	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.053	-0.019	48.941	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.010	-0.016	51.208	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.060	-0.027	47.902	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.054	-0.002	47.584	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.025	0.024	42.313	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.067	0.034	42.289	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.802	0.912	42.082	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.048	0.009	40.948	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.030	-0.006	41.954	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.016	0.000	36.073	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.105	0.051	40.683	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.056	-0.051	42.695	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.070	0.055	46.468	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.945	-0.955	47.490	0.032	0.032	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.005	-0.021	43.611	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.768	0.891	43.093	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.022	-0.010	38.008	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.002	-0.005	41.310	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.049	-0.006	35.698	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.029	-0.035	38.800	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.062	0.019	35.711	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.028	-0.025	36.527	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.027	-0.016	34.996	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.005	0.002	35.312	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.006	0.017	39.234	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.040	-0.053	42.651	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.042	0.003	41.608	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.010	-0.001	41.141	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.771	-0.856	39.284	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.018	-0.009	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.784	0.870	36.478	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.048	-0.025	36.736	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.744	-0.845	32.878	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.022	-0.022	32.140	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.873	-0.942	32.182	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.799	-0.872	29.190	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.832	0.905	26.955	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.838	0.933	27.308	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.074	-0.059	27.949	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.806	0.880	23.340	0.033	0.033	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.050	-0.003	22.757	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.054	0.006	16.772	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.825	0.869	20.429	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.899	0.960	17.670	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.071	-0.050	14.295	0.060	0.060	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.011	0.026	17.780	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.015	0.005	19.413	0.014	0.014	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.004	-0.006	21.472	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.775	0.887	25.170	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.012	0.002	26.912	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.053	-0.030	30.449	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.013	0.005	32.897	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.871	0.925	36.113	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.870	-0.932	38.422	0.040	0.040	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.854	-0.940	40.227	0.055	0.055	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.103	0.041	40.299	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.708	-0.855	39.426	0.074	0.074	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.874	0.955	39.580	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.012	0.003	37.617	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.023	0.021	34.361	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.874	0.950	34.663	-0.066	-0.066	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.830	0.877	35.339	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.050	0.016	28.070	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.801	-0.870	30.334	0.137	0.137	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.102	-0.081	31.050	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.004	0.031	29.809	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.047	0.027	28.523	0.012	0.012	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.047	-0.050	24.864	0.020	0.020	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.918	0.951	21.460	-0.187	-0.187	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.014	0.018	17.583	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.835	0.924	21.408	-0.162	-0.162	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.013	-0.003	24.050	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	CYS	0	-0.008	0.006	25.981	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.031	0.007	25.556	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.006	-0.009	30.819	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.015	0.001	34.019	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.803	0.904	36.484	-0.058	-0.058	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.034	0.022	33.972	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.006	0.003	33.810	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.850	0.910	33.674	-0.070	-0.070	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.047	-0.035	32.921	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.917	0.954	27.632	-0.144	-0.144	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.026	-0.033	27.069	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.050	-0.029	28.081	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.008	-0.001	27.458	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.035	-0.008	28.922	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.048	0.010	25.948	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.028	0.024	30.716	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.876	0.925	30.313	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.023	0.004	33.183	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.013	0.006	34.562	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.038	0.020	36.170	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.840	0.908	34.421	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.057	-0.032	38.105	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.006	-0.004	40.446	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.036	-0.010	40.773	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.005	0.015	37.777	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.056	0.037	40.582	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.011	0.011	40.638	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.831	0.916	39.921	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.000	0.010	38.575	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.006	-0.016	40.847	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.005	-0.003	41.727	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.017	-0.005	40.633	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.028	0.026	38.290	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.024	0.010	32.866	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.764	-0.889	33.267	0.023	0.023	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.044	0.033	32.884	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.050	-0.043	29.869	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.034	-0.031	28.950	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	MET	0	0.001	0.007	27.857	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.826	-0.879	28.948	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.029	0.014	22.663	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.000	0.002	25.618	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	TRP	0	-0.009	-0.017	28.008	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.031	0.026	23.834	0.010	0.010	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.779	-0.885	22.407	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.778	0.885	23.505	0.022	0.022	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.003	0.009	26.242	0.005	0.005	0.000	0.000	0.000	0.000
289	A	289	CYS	0	-0.122	-0.063	22.624	0.015	0.015	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.825	-0.927	16.658	0.212	0.212	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.017	0.000	18.174	0.034	0.034	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.071	0.041	12.149	0.010	0.010	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.820	0.915	14.365	-0.323	-0.323	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.037	-0.026	15.406	0.018	0.018	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.015	0.006	15.967	0.008	0.008	0.000	0.000	0.000	0.000
296	A	296	CYS	0	-0.094	-0.021	11.850	0.037	0.037	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.018	0.008	14.090	0.070	0.070	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.848	-0.881	12.298	0.748	0.748	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.870	-0.934	16.645	0.241	0.241	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.858	-0.921	18.905	0.264	0.264	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.043	0.030	18.907	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.014	0.007	20.376	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.897	0.937	21.743	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.868	-0.913	24.424	0.039	0.039	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.870	0.915	24.581	-0.171	-0.171	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.010	0.015	30.143	-0.008	-0.008	0.000	0.000	0.000	0.000

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