FMO DATABASE

FMODB ID: YZZL2

Calculation Name: 5L2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5L2P

Chain ID: A

ChEMBL ID:

UniProt ID: B5BLW5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4780544.125321
FMO2-HF: Nuclear repulsion	4659811.841116
FMO2-HF: Total energy	-120732.284204
FMO2-MP2: Total energy	-121086.054742

3D Structure Molmil

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.
-14.668	-6.949	4.038	-3.806	-7.95	-0.014

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 : 0.030 / q_NPA : 0.015

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	LEU	0	-0.027	-0.015	2.933	-1.584	0.855	0.079	-1.056	-1.462	0.001
4	A	4	ASP	-1	-0.793	-0.897	5.203	-0.051	0.055	-0.001	-0.007	-0.097	0.000
5	A	5	PRO	0	0.011	-0.005	8.806	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.786	-0.847	10.278	-0.457	-0.457	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.008	0.010	7.703	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.890	0.938	3.068	-5.311	-3.826	0.066	-0.795	-0.757	0.006
9	A	9	ASN	0	0.007	-0.001	7.822	0.159	0.159	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.023	0.024	11.093	0.070	0.070	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.012	0.011	6.830	0.072	0.072	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.065	-0.039	8.769	0.260	0.260	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.008	0.018	11.232	0.113	0.113	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.002	0.003	12.695	0.076	0.076	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.051	-0.069	9.585	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.848	0.926	12.911	0.180	0.180	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.022	-0.005	16.809	0.035	0.035	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.079	-0.034	18.517	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.017	0.003	18.925	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.018	-0.010	18.652	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.765	-0.860	21.257	-0.162	-0.162	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.010	-0.013	23.801	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.045	-0.033	26.103	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.893	0.967	27.224	0.114	0.114	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.029	-0.012	25.159	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.072	0.027	29.067	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.019	0.003	26.669	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.027	0.010	28.538	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.777	-0.870	29.849	-0.163	-0.163	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.025	-0.001	23.714	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.740	0.827	25.270	0.180	0.180	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.040	-0.024	26.548	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.851	0.907	24.276	0.177	0.177	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.007	-0.003	20.558	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.032	0.011	22.816	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.808	-0.897	25.447	-0.197	-0.197	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.031	0.000	17.822	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.001	-0.010	19.236	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.001	0.003	22.107	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.746	0.860	23.595	0.230	0.230	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.038	0.000	19.054	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	-0.015	20.124	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.021	-0.009	22.590	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.901	0.941	25.912	0.209	0.209	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.767	-0.840	28.952	-0.198	-0.198	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.010	0.004	30.940	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.008	-0.017	33.817	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.002	0.009	36.496	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.810	-0.878	39.228	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.060	-0.051	36.123	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.872	0.932	38.834	0.121	0.121	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.812	-0.885	38.069	-0.148	-0.148	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.034	-0.017	40.473	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.859	0.925	40.780	0.112	0.112	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.008	0.021	39.715	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.857	0.912	43.186	0.090	0.090	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.017	-0.007	40.803	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.942	-0.978	45.467	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.844	-0.902	42.443	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.015	-0.002	37.094	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.864	-0.937	42.290	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.041	0.038	36.026	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.017	-0.001	36.786	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.019	-0.008	36.413	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.793	0.886	33.691	0.168	0.168	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.003	-0.003	35.783	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.035	-0.050	32.282	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.010	-0.017	37.108	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.006	0.017	35.954	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.047	-0.031	36.282	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.921	0.956	37.758	0.131	0.131	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.870	0.939	38.583	0.114	0.114	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.049	-0.051	38.967	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.016	-0.002	37.203	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.006	-0.006	41.372	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.057	0.029	37.953	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.015	-0.014	36.955	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.011	-0.008	30.346	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	MET	0	0.001	0.016	33.701	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.027	26.113	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.024	0.001	28.436	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	HIS	1	0.876	0.935	25.908	0.243	0.243	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.028	0.012	22.324	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.003	0.005	22.000	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.004	-0.021	20.475	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.031	0.000	22.357	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.003	0.019	23.262	0.023	0.023	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.009	-0.003	22.048	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.035	0.020	25.568	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.064	-0.045	26.086	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.042	0.023	28.220	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.834	-0.922	29.446	-0.192	-0.192	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.123	-0.063	24.507	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.759	-0.875	23.361	-0.387	-0.387	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.710	-0.789	25.988	-0.197	-0.197	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.037	-0.017	25.189	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.015	0.005	21.895	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.021	-0.009	25.858	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.805	0.894	29.490	0.191	0.191	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.016	0.002	24.672	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.035	0.027	27.186	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.009	0.000	29.097	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.005	-0.037	31.843	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.051	-0.033	29.129	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.040	-0.008	30.901	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.849	-0.883	33.155	-0.130	-0.130	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.018	0.001	35.636	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.024	0.026	36.285	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.005	0.006	31.530	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.015	-0.002	34.434	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.004	0.021	30.233	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.021	0.000	31.991	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.798	-0.900	31.643	-0.223	-0.223	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.085	-0.064	26.797	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.736	0.837	32.625	0.133	0.133	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.025	0.003	28.618	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.019	0.030	28.824	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.024	-0.045	29.771	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.797	-0.871	31.823	-0.165	-0.165	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.024	0.001	33.920	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.820	0.907	31.024	0.164	0.164	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.037	0.015	30.453	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.005	-0.011	32.671	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.017	-0.033	34.179	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.033	0.021	30.752	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.047	0.015	30.861	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.034	0.012	33.085	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.771	-0.855	35.148	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.056	-0.026	31.998	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.015	0.001	34.519	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.036	0.001	36.825	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.001	0.007	36.529	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.002	0.004	34.548	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.013	-0.001	38.758	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.041	0.014	41.294	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.025	0.008	39.902	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.859	0.890	41.904	0.119	0.119	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.850	-0.910	43.381	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.041	-0.022	44.939	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.001	0.010	44.524	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.002	-0.004	45.498	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.902	-0.944	47.620	-0.089	-0.089	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.069	-0.025	41.602	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.022	0.028	44.050	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.112	-0.059	40.619	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.827	-0.920	42.415	-0.108	-0.108	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.869	0.927	42.249	0.099	0.099	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.850	-0.896	41.585	-0.132	-0.132	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.855	0.926	38.973	0.118	0.118	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.046	0.035	36.826	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.007	0.005	32.394	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.005	-0.002	30.943	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.026	0.007	23.675	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.073	0.028	25.471	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.026	0.025	19.391	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.019	-0.018	18.301	0.044	0.044	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.039	-0.027	20.121	0.020	0.020	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.075	0.052	23.154	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.012	0.003	22.837	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.077	-0.050	23.300	0.031	0.031	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.012	0.011	24.782	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.008	0.013	26.610	0.022	0.022	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.010	0.021	25.853	0.018	0.018	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.005	0.001	27.956	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.016	-0.029	30.369	0.021	0.021	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.032	-0.028	30.606	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.003	30.536	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.019	0.021	33.862	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.017	-0.004	35.866	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.825	0.912	34.204	0.166	0.166	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.853	-0.916	37.387	-0.139	-0.139	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.118	-0.069	39.851	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.891	0.941	41.540	0.106	0.106	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.048	-0.004	39.248	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.784	0.874	38.981	0.132	0.132	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.035	0.011	34.434	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.032	-0.024	35.475	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.014	-0.010	30.909	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.002	0.022	27.966	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.008	-0.011	24.248	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.003	0.009	23.248	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.035	0.000	18.767	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.071	-0.037	14.973	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.001	0.018	17.569	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.002	19.052	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.020	-0.010	20.021	0.037	0.037	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.039	0.011	20.502	0.037	0.037	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.039	0.034	20.333	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.800	-0.871	15.183	-0.477	-0.477	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.000	-0.003	17.331	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.027	-0.014	15.956	0.017	0.017	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.071	-0.052	12.976	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.929	0.942	8.605	0.289	0.289	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.009	-0.009	8.092	-0.086	-0.086	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.006	0.027	8.969	-0.185	-0.185	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.053	-0.052	10.699	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.911	0.975	4.469	0.610	0.748	-0.001	-0.003	-0.134	0.000
198	A	198	TYR	0	0.000	0.000	3.115	-0.576	0.012	0.030	-0.097	-0.520	0.000
199	A	199	ARG	1	0.894	0.962	7.110	0.466	0.466	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.783	0.882	8.775	0.786	0.786	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.011	0.020	7.566	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.000	-0.006	2.548	-3.721	-2.554	1.469	-0.741	-1.895	-0.010
203	A	203	PHE	0	0.028	0.017	8.261	0.137	0.137	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.007	0.002	11.695	0.155	0.155	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.776	-0.872	11.939	-0.944	-0.944	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.035	0.008	13.466	0.115	0.115	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.015	-0.008	14.526	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.030	0.016	15.432	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.005	-0.004	18.887	0.022	0.022	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.019	-0.006	21.330	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.808	-0.890	18.893	-0.367	-0.367	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.016	0.002	20.826	0.027	0.027	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.048	0.019	21.637	0.023	0.023	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.022	0.000	21.858	0.023	0.023	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.889	0.954	24.252	0.221	0.221	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.025	0.001	26.096	0.026	0.026	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.057	0.035	26.909	0.022	0.022	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.003	0.004	27.452	0.012	0.012	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.802	0.881	30.111	0.149	0.149	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.795	-0.891	32.541	-0.123	-0.123	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.830	-0.927	30.237	-0.136	-0.136	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.793	0.875	30.889	0.112	0.112	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.740	-0.847	30.911	-0.162	-0.162	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.055	-0.020	25.620	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.033	0.022	27.247	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.037	0.029	29.704	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.056	0.023	29.833	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.009	0.003	29.703	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.059	-0.020	24.230	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.035	-0.037	25.211	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.048	0.027	25.302	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	-0.018	20.929	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.053	-0.031	25.077	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.023	0.003	27.621	0.016	0.016	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.928	-0.959	30.116	-0.134	-0.134	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.813	-0.879	32.435	-0.151	-0.151	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.044	-0.014	27.263	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.013	-0.015	31.444	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.068	-0.063	34.043	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.009	0.028	30.483	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	-0.005	31.993	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.032	0.022	31.229	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.000	-0.003	26.488	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.026	-0.010	23.687	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.004	0.014	19.942	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.013	-0.003	17.216	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.042	-0.034	13.953	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.043	0.016	10.877	0.032	0.032	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.832	-0.909	5.695	-2.349	-2.349	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.077	-0.053	2.317	-3.615	-1.819	2.396	-1.107	-3.085	-0.011
251	A	251	ASP	-1	-0.721	-0.871	6.809	-0.904	-0.904	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.011	9.832	0.052	0.052	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	-0.005	11.194	0.116	0.116	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.767	0.871	6.706	1.531	1.531	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.715	-0.858	11.367	-0.780	-0.780	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.043	0.022	13.868	0.101	0.101	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.055	0.032	16.475	0.052	0.052	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.734	-0.832	13.841	-0.744	-0.744	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.012	0.004	17.769	0.047	0.047	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.011	-0.022	19.750	0.039	0.039	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.023	0.005	20.874	0.028	0.028	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.066	-0.053	21.494	0.019	0.019	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.896	0.942	23.193	0.235	0.235	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.007	0.019	25.509	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.044	-0.021	22.865	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.880	-0.916	27.203	-0.176	-0.176	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.063	-0.036	28.959	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.000	-0.003	31.162	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.021	0.000	30.083	0.007	0.007	0.000	0.000	0.000	0.000
270	A	270	PRO	0	-0.016	-0.001	29.805	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.000	-0.016	24.631	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.018	0.006	23.398	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.039	-0.003	19.029	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.051	-0.020	17.463	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.833	0.894	9.945	0.911	0.911	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.015	-0.008	12.425	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.050	0.005	9.481	-0.244	-0.244	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.022	6.559	0.176	0.176	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.036	-0.028	7.569	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.017	0.013	6.732	-0.299	-0.299	0.000	0.000	0.000	0.000
281	A	281	HIS	0	0.000	-0.011	9.151	0.300	0.300	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.012	-0.003	12.549	0.023	0.023	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.001	-0.001	12.769	0.077	0.077	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.009	0.014	13.074	0.064	0.064	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.032	-0.007	11.816	-0.153	-0.153	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.033	-0.025	13.058	0.069	0.069	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.027	0.013	14.788	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.809	0.887	13.693	0.565	0.565	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.019	-0.004	14.044	0.033	0.033	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.025	0.011	16.999	0.027	0.027	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.841	0.903	18.520	0.283	0.283	0.000	0.000	0.000	0.000
292	A	292	GLN	0	0.000	-0.011	18.587	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.004	0.002	17.217	0.026	0.026	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.013	-0.013	20.503	0.025	0.025	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.007	-0.003	23.618	0.024	0.024	0.000	0.000	0.000	0.000
296	A	296	MET	0	-0.051	-0.021	19.519	0.024	0.024	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.007	0.005	21.835	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.045	0.005	25.660	0.017	0.017	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.001	-0.001	28.274	0.017	0.017	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.006	-0.003	25.522	0.014	0.014	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.007	-0.002	29.058	0.012	0.012	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.855	0.932	31.572	0.161	0.161	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.854	-0.913	32.760	-0.143	-0.143	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.007	0.008	31.187	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.016	-0.016	34.156	0.010	0.010	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.736	0.873	36.213	0.159	0.159	0.000	0.000	0.000	0.000

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