FMO DATABASE

FMODB ID: 2NVQR

Calculation Name: 1L2F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X298

Base Structure: X-ray

Registration Date: 2023-09-24

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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4310438.575625
FMO2-HF: Nuclear repulsion	4179784.564096
FMO2-HF: Total energy	-130654.011528
FMO2-MP2: Total energy	-131042.960846

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.
-38.462	-45.716	28.789	-10.32	-11.214	0.036

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 : 0.019 / q_NPA : 0.024

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	ILE	0	0.024	-0.012	2.378	-5.634	-4.062	2.587	-1.879	-2.280	-0.012
4	A	4	GLY	0	0.006	0.006	2.552	-4.479	-2.777	1.151	-1.151	-1.702	-0.012
5	A	5	LEU	0	-0.002	0.003	2.866	-3.189	-2.010	0.831	-0.742	-1.267	-0.011
6	A	6	LEU	0	0.024	-0.007	4.492	0.390	0.470	-0.001	-0.002	-0.077	0.000
7	A	7	GLU	-1	-0.927	-0.940	3.457	-3.169	-2.728	0.017	-0.082	-0.376	-0.001
8	A	8	ALA	0	0.011	0.008	3.332	0.821	1.094	0.011	-0.061	-0.223	0.000
9	A	9	LEU	0	-0.082	-0.042	5.101	0.908	0.957	-0.001	-0.001	-0.047	0.000
10	A	10	ASP	-1	-0.816	-0.907	8.016	-1.097	-1.097	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.044	0.023	6.867	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.090	-0.053	8.786	0.347	0.347	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.842	-0.930	10.467	-0.496	-0.496	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.980	-0.986	12.804	-0.627	-0.627	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.969	-0.968	12.262	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.791	0.861	12.211	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.030	0.031	15.306	0.034	0.034	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.058	-0.020	13.158	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.059	0.049	13.788	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	20	LYS	1	1.025	0.993	11.854	1.052	1.052	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.852	-0.917	13.214	-0.654	-0.654	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.919	-0.960	15.512	-0.187	-0.187	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.027	-0.025	10.152	0.068	0.068	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.006	-0.001	11.528	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.066	0.040	13.065	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.040	-0.022	14.761	0.050	0.050	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.008	-0.001	8.548	0.081	0.081	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.817	-0.920	12.641	-0.658	-0.658	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.954	0.971	14.454	0.312	0.312	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.001	0.001	13.499	0.054	0.054	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.008	0.007	9.952	0.065	0.065	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.049	0.049	13.880	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.059	-0.029	17.084	0.042	0.042	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.014	0.001	13.777	0.039	0.039	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.047	0.013	15.739	0.041	0.041	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.941	0.985	16.858	0.124	0.124	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.835	0.918	18.729	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.055	-0.029	14.817	0.067	0.067	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.018	-0.012	14.690	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.021	0.014	19.411	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.023	-0.048	22.286	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.010	0.005	24.696	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.981	1.005	23.671	0.189	0.189	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.040	0.026	24.498	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.033	-0.016	19.451	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.921	-0.949	19.895	-0.358	-0.358	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.086	-0.057	13.480	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.049	0.035	15.766	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.054	-0.029	9.942	-0.116	-0.116	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.851	-0.921	12.629	-0.907	-0.907	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.850	0.916	12.449	0.527	0.527	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.015	0.018	14.424	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.035	-0.035	11.794	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.027	0.010	8.773	-0.399	-0.399	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.091	-0.065	8.565	-0.529	-0.529	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.021	-0.019	7.950	0.225	0.225	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.925	0.996	11.477	1.047	1.047	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.002	-0.013	15.157	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.058	0.026	17.460	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.006	-0.018	21.170	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.039	-0.030	23.509	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.076	-0.032	26.619	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.913	-0.953	30.329	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.018	-0.013	33.508	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.000	-0.004	35.875	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.921	-0.977	39.242	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.939	-0.968	41.186	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.086	-0.059	38.699	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.950	-0.960	39.364	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.839	-0.935	33.693	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.001	0.002	33.955	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.088	-0.050	30.029	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.044	-0.036	29.731	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.037	0.048	31.652	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.033	0.007	32.671	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.110	0.061	35.608	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.037	0.006	37.433	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.953	-0.991	39.361	-0.125	-0.125	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.925	-0.964	34.757	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.044	-0.016	33.800	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.852	0.938	34.123	0.129	0.129	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.896	0.968	35.628	0.131	0.131	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.044	-0.008	29.487	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.879	-0.944	28.630	-0.275	-0.275	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.024	-0.023	29.719	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.021	0.008	32.836	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.015	-0.014	34.897	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.917	-0.982	36.243	-0.136	-0.136	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.020	0.002	37.822	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.008	0.016	37.375	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.052	-0.030	34.210	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.037	-0.033	29.103	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.027	0.002	29.550	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.893	0.960	23.959	0.289	0.289	0.000	0.000	0.000	0.000
95	A	95	LYS	1	1.057	1.054	25.537	0.199	0.199	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.928	-0.966	18.613	-0.587	-0.587	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.076	-0.046	19.882	0.043	0.043	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.010	-0.002	18.183	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.032	0.010	16.236	0.062	0.062	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.936	0.981	13.455	0.343	0.343	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.020	-0.030	12.219	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.087	0.049	12.172	0.065	0.065	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.011	-0.003	8.505	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.947	0.963	6.423	0.087	0.087	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.070	0.043	7.548	0.194	0.194	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.019	0.008	8.307	0.281	0.281	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.054	0.030	3.909	-0.078	0.134	0.001	-0.053	-0.160	0.000
108	A	108	GLN	0	-0.030	-0.024	5.765	1.071	1.071	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.022	0.012	8.288	0.145	0.145	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.050	0.022	5.625	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.867	0.924	2.274	-21.915	-34.677	24.193	-6.349	-5.082	0.072
112	A	112	GLN	0	-0.027	-0.021	7.528	-0.422	-0.422	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.047	0.037	10.285	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.047	0.017	5.623	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.023	-0.003	9.150	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.087	-0.056	11.846	-0.144	-0.144	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.944	0.988	12.834	0.042	0.042	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.069	0.039	10.294	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.901	0.947	14.437	-0.517	-0.517	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.944	-0.968	17.328	0.070	0.070	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.086	0.052	16.842	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.944	-0.983	18.217	0.309	0.309	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.855	0.917	19.857	-0.191	-0.191	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.949	-0.976	22.096	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	125	LYN	0	0.059	0.028	19.880	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.054	-0.033	23.606	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.005	-0.032	25.901	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.852	-0.880	26.065	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.892	0.930	23.975	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.024	-0.001	27.077	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.016	-0.019	31.427	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.964	-0.980	31.340	0.042	0.042	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.057	-0.020	33.061	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.897	0.946	36.176	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.002	0.002	38.372	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.049	-0.008	38.807	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.016	-0.009	41.336	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.013	0.017	36.478	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.023	-0.030	38.536	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.024	-0.004	36.445	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.919	-0.956	34.171	0.163	0.163	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.012	-0.006	36.460	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.034	-0.001	32.611	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.942	0.950	33.157	-0.140	-0.140	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.016	0.019	39.057	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.040	-0.013	39.123	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.007	0.001	43.390	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.873	-0.947	45.515	0.053	0.053	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.030	-0.009	38.508	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.037	0.049	41.175	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.926	-0.958	35.490	0.106	0.106	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.013	0.004	36.436	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.931	0.955	29.532	-0.184	-0.184	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.038	0.017	32.136	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.003	0.001	29.676	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.910	0.950	23.795	-0.173	-0.173	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.035	-0.003	26.765	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.884	-0.944	28.885	0.167	0.167	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.065	-0.033	31.462	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.945	0.980	34.643	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.027	0.036	38.071	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.009	-0.024	41.205	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.976	0.976	43.909	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.868	0.941	47.101	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.844	-0.879	44.770	0.041	0.041	0.000	0.000	0.000	0.000
166	A	166	TRP	0	-0.003	0.010	44.017	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.023	-0.007	48.007	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.046	-0.027	51.185	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.014	0.000	53.764	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.804	-0.871	48.513	0.068	0.068	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.933	-0.961	49.188	0.072	0.072	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.046	-0.029	43.722	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.920	0.943	44.643	-0.087	-0.087	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.018	0.001	39.540	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.017	-0.005	38.856	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.829	-0.900	39.889	0.095	0.095	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.006	38.388	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.014	0.003	40.923	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.936	0.981	41.079	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.026	-0.008	39.017	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.046	0.020	41.489	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.008	0.019	36.744	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.015	-0.003	39.957	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.835	-0.946	38.026	0.022	0.022	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.026	0.011	31.991	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.024	34.336	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.996	0.992	29.518	0.024	0.024	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.014	0.014	30.702	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.062	0.038	28.880	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.820	0.895	27.252	-0.103	-0.103	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.036	0.018	26.311	0.017	0.017	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.002	0.012	26.516	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.873	0.932	29.491	-0.096	-0.096	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.051	0.022	31.863	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.038	-0.012	35.028	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.013	0.000	38.069	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.037	-0.097	40.767	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.752	0.847	44.362	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.888	0.964	46.788	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.028	0.019	46.856	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.032	-0.003	49.585	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.825	-0.915	47.177	0.033	0.033	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.023	-0.001	44.754	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.015	0.004	47.775	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.001	-0.003	48.730	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.018	-0.023	45.852	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.024	-0.025	46.087	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.044	-0.021	47.735	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.942	0.989	45.496	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.018	-0.002	41.826	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.935	-0.979	45.772	0.067	0.067	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.061	-0.016	48.803	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.057	0.043	48.088	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.792	-0.903	49.158	0.041	0.041	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.029	-0.013	49.801	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.953	-0.973	43.938	0.046	0.046	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.093	-0.042	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.047	0.025	48.756	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.056	-0.023	51.448	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.006	0.000	53.648	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.819	-0.903	53.568	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.003	-0.019	51.984	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.849	0.948	55.343	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.024	0.007	57.874	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.023	0.009	53.600	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.013	0.007	57.502	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.828	0.875	49.978	-0.044	-0.044	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.839	-0.882	57.030	0.027	0.027	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.018	-0.003	53.409	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.020	0.001	55.295	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.091	-0.042	56.494	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.751	0.856	59.248	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.032	0.006	55.476	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.737	0.896	58.415	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.026	-0.006	55.378	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.017	-0.009	58.730	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.005	-0.007	56.548	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.007	-0.014	58.376	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.007	0.021	58.084	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.125	-0.059	54.828	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.837	-0.934	57.259	0.024	0.024	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.018	-0.019	59.295	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.006	-0.001	60.257	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.070	-0.018	56.757	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.812	-0.896	59.999	0.028	0.028	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.030	-0.005	58.916	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.011	-0.002	58.724	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.009	-0.004	59.900	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.035	0.017	55.587	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	CYS	0	-0.044	-0.034	55.364	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.044	-0.033	56.071	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.074	0.020	56.088	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.874	-0.926	53.017	0.052	0.052	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.006	-0.010	57.347	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.047	-0.034	58.680	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.030	-0.028	53.617	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.898	0.945	52.449	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.011	0.022	53.045	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.051	0.002	55.013	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.002	0.003	49.668	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.022	0.017	50.766	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.037	51.928	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.898	0.964	51.233	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.798	-0.891	46.319	0.079	0.079	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.021	-0.012	49.736	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.851	0.923	48.455	-0.073	-0.073	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.016	-0.016	53.687	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.775	-0.839	54.500	0.042	0.042	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.901	0.954	57.155	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.036	0.006	54.952	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.840	-0.898	58.846	0.032	0.032	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.063	0.024	57.900	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.064	-0.028	60.519	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.962	0.982	62.043	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.007	0.012	61.780	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.023	-0.024	63.864	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.855	-0.922	65.685	0.013	0.013	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.920	-0.953	67.788	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.020	-0.006	69.817	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.970	0.985	70.875	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.062	0.024	70.922	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	0.016	65.001	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.009	-0.026	68.400	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.017	-0.014	70.263	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.033	-0.023	66.827	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.007	0.018	66.173	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.043	-0.012	67.150	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.012	-0.043	66.434	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.011	0.003	68.190	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.061	-0.001	70.516	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.007	0.002	73.145	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.040	-0.035	74.079	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.036	-0.013	76.729	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.905	-0.953	79.527	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.024	-0.008	74.662	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.947	-0.974	77.896	0.011	0.011	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.009	-0.013	75.739	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.030	-0.005	78.167	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.755	-0.910	76.587	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.822	0.920	75.439	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.901	-0.940	73.810	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.067	-0.038	72.152	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.931	0.980	67.341	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.034	0.022	72.021	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.020	-0.020	74.706	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.945	0.982	76.468	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.004	-0.005	74.462	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.048	0.018	77.877	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.021	0.000	76.488	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.058	0.026	79.147	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.054	0.019	80.872	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.030	-0.017	81.402	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLN	0	0.053	0.030	76.049	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.051	0.040	76.804	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	SER	0	0.010	-0.011	75.739	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.006	0.012	71.541	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.030	0.015	71.928	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.017	0.031	71.862	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.038	0.011	69.652	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	LYN	0	0.070	0.036	67.041	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.007	0.010	68.519	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.034	-0.008	69.231	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.012	-0.040	64.570	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.020	0.002	65.867	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.086	0.036	67.515	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.784	0.885	64.258	-0.027	-0.027	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.002	-0.012	60.929	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.034	0.018	63.896	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.018	-0.002	66.387	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.832	0.909	60.987	-0.026	-0.026	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.025	0.008	60.582	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.022	0.004	62.715	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.005	0.003	65.251	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	TRP	0	-0.052	-0.027	65.779	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.901	0.949	68.877	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.029	0.009	70.666	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.889	-0.935	73.400	0.016	0.016	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.005	-0.002	73.178	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.839	0.910	77.382	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	340	PRO	0	0.015	0.022	81.033	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ILE	0	0.048	0.027	83.098	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	MET	0	0.001	0.030	85.416	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ASN	0	-0.028	-0.045	87.065	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.025	-0.002	86.362	0.000	0.000	0.000	0.000	0.000	0.000

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