FMO DATABASE

FMODB ID: NNYVQ

Calculation Name: 4LF0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LF0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L543

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5273122.139648
FMO2-HF: Nuclear repulsion	5137548.317432
FMO2-HF: Total energy	-135573.822216
FMO2-MP2: Total energy	-135959.53249

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.
-27.866	-27.973	35.293	-10.31	-24.878	-0.054

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 : -0.029 / q_NPA : 0.039

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	HIS	0	0.000	-0.022	3.792	-0.947	1.404	-0.036	-1.224	-1.091	0.004
4	A	4	GLY	0	0.028	0.016	6.803	0.054	0.054	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.877	-0.927	8.958	-0.725	-0.725	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.005	-0.006	10.105	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.015	0.005	10.450	0.207	0.207	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.014	-0.003	7.960	-0.146	-0.146	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.042	-0.023	7.255	0.059	0.059	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.038	0.000	9.228	0.204	0.204	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.788	-0.840	5.589	1.454	1.454	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.097	-0.062	3.587	0.702	0.935	0.005	-0.053	-0.186	0.000
13	A	13	VAL	0	0.025	0.014	5.748	-0.486	-0.486	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.067	0.035	6.384	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.039	-0.023	7.182	0.157	0.157	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.027	0.008	9.672	-0.202	-0.202	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.058	-0.023	11.671	0.103	0.103	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.033	0.006	14.125	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.031	0.019	17.729	0.083	0.083	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.089	-0.055	19.926	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.903	0.953	22.820	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.039	-0.006	26.159	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.055	-0.017	27.869	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.914	0.935	31.067	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.044	0.001	32.389	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.811	0.878	36.223	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.057	0.045	39.001	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.974	0.972	36.156	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.005	-0.010	37.332	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.796	-0.907	36.639	0.086	0.086	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.000	0.008	32.411	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.023	-0.005	32.669	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.959	-0.984	33.185	0.073	0.073	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.013	-0.003	28.477	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.016	-0.007	28.728	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.959	0.968	28.377	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.979	1.011	28.888	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.022	0.003	23.395	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.009	-0.009	24.328	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.896	-0.959	25.155	0.064	0.064	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.065	-0.018	20.847	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.016	-0.017	19.890	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.001	-0.007	20.632	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.005	0.000	22.366	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.028	-0.023	16.710	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.817	0.920	15.994	-0.133	-0.133	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.047	-0.013	18.384	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.041	-0.019	18.895	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.033	-0.010	13.376	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.030	0.009	14.814	0.056	0.056	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.027	0.014	11.172	0.046	0.046	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.061	-0.007	11.114	0.096	0.096	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.795	-0.890	10.417	0.396	0.396	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.033	-0.023	11.485	0.074	0.074	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.010	0.011	13.017	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.032	-0.017	13.551	0.033	0.033	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.037	0.004	16.305	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.021	0.005	19.586	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.731	-0.868	21.019	0.295	0.295	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.027	0.016	23.544	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.051	-0.038	23.435	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.012	-0.003	25.820	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.027	0.025	28.332	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.024	0.019	29.658	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.033	-0.027	29.299	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.064	-0.009	32.212	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.035	-0.065	32.589	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.822	-0.892	37.500	0.097	0.097	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.008	-0.031	38.634	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.863	-0.913	41.454	0.100	0.100	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.845	-0.910	39.830	0.101	0.101	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.024	-0.005	36.046	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.035	-0.020	37.914	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.049	-0.023	40.351	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.095	-0.064	36.263	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.020	0.023	35.296	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.015	-0.020	32.353	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.022	-0.013	34.493	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.018	0.011	28.491	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.000	-0.021	31.027	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.016	-0.004	31.915	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.943	-0.968	32.759	0.119	0.119	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.802	-0.910	30.015	0.160	0.160	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.038	0.005	27.658	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.025	0.000	28.192	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.003	0.004	28.864	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.003	-0.008	24.533	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.016	0.016	24.810	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.872	-0.927	25.616	0.130	0.130	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.007	0.007	24.146	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.055	-0.013	21.257	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.862	0.927	21.576	-0.158	-0.158	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.895	0.963	23.695	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.029	-0.020	19.974	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.889	-0.934	19.055	0.178	0.178	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.024	-0.020	16.124	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.012	0.006	15.630	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.031	0.002	16.894	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.028	-0.013	16.472	0.020	0.020	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.025	0.016	19.126	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.037	0.028	22.465	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.017	-0.014	24.883	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.026	-0.005	27.610	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.110	0.047	30.359	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.769	-0.868	30.808	0.252	0.252	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.909	0.949	32.867	-0.144	-0.144	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.073	0.050	35.781	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.764	-0.861	35.711	0.202	0.202	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.933	-0.982	39.261	0.141	0.141	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.041	0.007	39.649	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.110	-0.065	41.598	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.031	-0.009	43.191	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.905	0.957	39.982	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.019	0.019	36.801	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.011	0.013	34.499	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.034	-0.033	30.599	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.028	-0.020	26.494	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.004	-0.020	26.509	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.014	0.001	19.861	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.015	-0.017	23.208	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.001	0.010	16.929	0.017	0.017	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.030	-0.020	20.501	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.038	0.000	19.430	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.020	0.008	18.558	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.889	0.932	20.553	-0.247	-0.247	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.027	-0.009	23.405	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.871	-0.919	24.418	0.262	0.262	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.019	-0.021	23.823	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.001	-0.004	20.515	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.026	-0.038	19.016	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.876	0.934	23.085	-0.280	-0.280	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.076	-0.053	22.571	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.800	0.907	24.553	-0.265	-0.265	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.835	0.928	24.984	-0.292	-0.292	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.017	0.002	24.399	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.032	-0.006	24.575	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.032	-0.039	26.766	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.001	0.014	27.118	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.092	-0.016	29.113	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.005	-0.018	32.050	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.041	-0.025	32.850	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.755	-0.886	29.252	0.242	0.242	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.027	0.010	32.744	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.069	-0.045	30.322	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.028	-0.014	33.381	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.011	-0.005	30.806	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.014	-0.029	28.990	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.878	-0.926	29.420	0.283	0.283	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.039	-0.025	26.247	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.021	-0.022	21.227	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.005	-0.009	21.524	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.045	-0.014	16.508	0.077	0.077	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.006	0.023	17.886	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.977	-0.979	16.639	0.727	0.727	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.050	0.009	14.609	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.034	0.029	11.847	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.810	0.878	9.587	-0.186	-0.186	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.073	0.043	12.550	0.062	0.062	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.077	-0.032	8.261	0.101	0.101	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.964	0.986	11.830	-1.102	-1.102	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.034	0.009	12.667	0.232	0.232	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.005	-0.017	14.702	-0.133	-0.133	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.039	-0.017	15.626	0.109	0.109	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.002	0.010	16.829	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.003	-0.010	19.128	0.015	0.015	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.016	-0.002	20.745	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.802	-0.895	21.136	0.352	0.352	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.636	-0.791	21.194	0.461	0.461	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.031	-0.037	18.690	0.025	0.025	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.051	-0.034	18.973	0.046	0.046	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.014	0.027	21.518	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.012	-0.034	18.582	0.055	0.055	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.810	-0.889	18.849	0.451	0.451	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.040	0.029	19.087	0.031	0.031	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.018	-0.027	12.886	0.116	0.116	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.892	0.955	15.111	-0.564	-0.564	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.868	-0.914	17.633	0.534	0.534	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.011	-0.008	16.390	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.016	-0.017	13.632	0.043	0.043	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.075	-0.029	15.068	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.899	0.972	18.099	-0.563	-0.563	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.052	-0.027	15.998	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.029	-0.002	14.093	0.121	0.121	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.863	-0.915	9.050	1.709	1.709	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.019	0.006	8.406	0.756	0.756	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.014	0.005	10.476	-0.333	-0.333	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.002	-0.008	11.869	0.133	0.133	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.830	0.920	14.032	-0.646	-0.646	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.020	-0.003	16.175	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.023	-0.059	18.285	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.067	0.054	21.144	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.006	-0.016	21.325	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	MET	0	0.010	0.026	23.628	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.022	-0.019	25.671	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.059	0.015	27.411	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.001	0.010	24.418	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.925	0.950	21.279	-0.082	-0.082	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.876	-0.948	20.172	0.188	0.188	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.013	-0.017	19.464	0.041	0.041	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.022	0.016	18.909	0.102	0.102	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.008	0.013	14.795	0.092	0.092	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.036	-0.009	14.509	0.096	0.096	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.003	-0.003	14.965	0.092	0.092	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.024	0.015	12.414	0.096	0.096	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.960	0.978	10.272	-0.264	-0.264	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.004	0.008	10.557	0.195	0.195	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.007	0.007	12.767	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.061	0.031	7.303	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.021	0.007	7.586	0.113	0.113	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.049	-0.029	9.453	-0.128	-0.128	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.029	-0.029	11.599	-0.266	-0.266	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.001	0.014	7.776	-0.113	-0.113	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.021	-0.007	8.163	0.054	0.054	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.027	-0.028	2.227	0.051	1.038	4.383	-1.253	-4.117	-0.014
215	A	215	VAL	0	0.002	0.004	6.698	-0.840	-0.840	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.008	0.008	8.206	0.046	0.046	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.005	-0.003	10.582	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.034	0.018	13.730	-0.068	-0.068	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.001	-0.014	16.580	0.019	0.019	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.027	0.027	19.412	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.023	-0.028	21.981	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.063	0.039	24.635	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.016	28.293	0.011	0.011	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.718	-0.829	31.200	0.129	0.129	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.003	-0.018	33.045	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.058	-0.016	34.252	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.051	0.017	29.831	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.030	-0.011	28.773	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.003	-0.011	24.541	0.015	0.015	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.018	-0.005	19.804	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.018	0.007	20.289	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	HIS	1	0.776	0.850	16.501	-0.130	-0.130	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.036	0.019	14.974	0.091	0.091	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.000	-0.005	10.673	-0.096	-0.096	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.011	0.008	5.768	0.175	0.175	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.010	-0.003	6.001	-0.424	-0.424	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.063	0.016	2.785	1.134	-0.764	6.508	-2.966	-1.644	0.011
238	A	238	PHE	0	0.037	0.014	2.797	-1.303	-5.446	5.650	4.008	-5.515	-0.016
239	A	239	ASP	-1	-0.845	-0.932	3.068	-3.621	-1.443	0.618	-0.948	-1.848	-0.006
240	A	240	GLY	0	-0.009	0.000	4.543	-0.822	-0.785	-0.001	-0.013	-0.023	0.000
241	A	241	ARG	1	0.801	0.897	2.643	1.250	1.880	0.140	-0.179	-0.592	0.000
242	A	242	THR	0	0.004	-0.011	5.559	1.156	1.156	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.073	-0.022	2.274	-1.531	-1.036	2.084	-0.328	-2.252	-0.003
244	A	244	GLY	0	0.041	0.025	6.084	-0.341	-0.341	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.888	-0.934	9.613	0.509	0.509	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.040	-0.002	12.611	-0.095	-0.095	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.038	0.017	16.135	0.030	0.030	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.021	-0.029	19.326	0.030	0.030	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.869	-0.924	19.430	0.019	0.019	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.800	-0.927	22.383	0.078	0.078	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.060	-0.026	22.132	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.039	0.042	19.450	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.012	-0.009	14.854	0.046	0.046	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.002	0.008	11.235	-0.142	-0.142	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.009	-0.016	9.213	0.262	0.262	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.016	-0.004	4.980	-0.280	-0.280	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.763	-0.855	3.866	-1.748	-1.407	0.000	-0.136	-0.205	0.000
258	A	258	VAL	0	-0.022	-0.016	2.297	-7.813	-5.251	4.632	-3.894	-3.300	-0.035
259	A	259	SER	0	-0.027	-0.042	2.081	-8.162	-12.816	11.248	-3.361	-3.232	0.002
260	A	260	ILE	0	0.075	0.032	3.783	-0.466	-0.316	0.050	0.157	-0.357	0.003
261	A	261	SER	0	-0.051	-0.047	7.229	-0.312	-0.312	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.011	-0.002	3.621	-1.946	-1.322	0.012	-0.120	-0.516	0.000
263	A	263	ILE	0	-0.001	0.015	5.414	-0.775	-0.775	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.794	0.874	6.467	-2.018	-2.018	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.891	-0.938	7.906	-0.392	-0.392	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.021	-0.011	5.641	-0.169	-0.169	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.818	0.895	7.834	-1.789	-1.789	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.909	0.987	10.544	-0.248	-0.248	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.036	-0.039	11.290	-0.036	-0.036	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.020	0.017	8.735	-0.108	-0.108	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.030	0.003	10.750	0.108	0.108	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.010	-0.016	13.155	0.057	0.057	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.040	0.017	9.845	0.125	0.125	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.012	0.015	10.398	0.202	0.202	0.000	0.000	0.000	0.000
275	A	275	HIS	1	0.830	0.901	10.728	-0.690	-0.690	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.040	0.031	12.731	-0.076	-0.076	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.053	0.036	14.647	-0.061	-0.061	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.905	0.946	15.317	-0.225	-0.225	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.044	-0.007	17.767	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.017	0.007	19.738	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	281	HIS	1	0.817	0.915	20.056	-0.296	-0.296	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.956	0.969	22.407	-0.223	-0.223	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.049	0.021	23.323	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.048	0.018	18.632	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.013	-0.007	23.418	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.006	0.010	25.552	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.050	0.024	28.094	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.000	0.022	25.913	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.063	-0.047	28.497	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.046	-0.022	31.504	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.031	0.011	33.571	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.983	-1.011	32.528	0.087	0.087	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.018	-0.001	31.608	0.009	0.009	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.890	-0.961	27.185	0.109	0.109	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.909	0.957	25.260	-0.172	-0.172	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.008	-0.005	24.953	0.022	0.022	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.006	0.006	25.889	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.020	-0.001	25.269	0.015	0.015	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.940	-0.954	26.284	0.180	0.180	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.007	-0.001	27.055	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	PRO	0	-0.001	0.006	26.468	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	302	PHE	0	0.028	0.004	23.915	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.857	-0.942	29.341	0.168	0.168	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.005	0.007	28.031	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.022	-0.046	24.668	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.903	0.956	29.847	-0.185	-0.185	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.004	-0.021	32.735	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	TRP	0	-0.043	-0.008	26.698	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.030	-0.021	30.258	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.074	-0.014	33.105	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.870	-0.961	36.600	0.139	0.139	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.045	0.022	35.244	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.937	-0.967	36.514	0.142	0.142	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.968	1.001	39.387	-0.136	-0.136	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.058	-0.029	34.266	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.954	0.979	36.287	-0.155	-0.155	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.886	-0.943	37.371	0.116	0.116	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.058	-0.046	37.084	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.003	-0.009	33.272	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.929	-0.956	36.459	0.138	0.138	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.888	0.957	39.411	-0.122	-0.122	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.078	-0.025	34.944	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.074	-0.046	34.558	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.865	0.923	36.512	-0.153	-0.153	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.091	0.052	39.924	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.023	0.006	42.464	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.032	0.002	38.239	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.008	0.015	38.871	0.006	0.006	0.000	0.000	0.000	0.000
329	A	329	THR	0	0.037	0.000	39.935	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.030	0.011	42.641	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.958	-0.973	43.234	0.085	0.085	0.000	0.000	0.000	0.000
332	A	332	CYS	0	-0.078	-0.051	40.194	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.048	0.005	41.541	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.042	0.007	38.115	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	GLN	0	0.003	-0.001	42.389	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.007	-0.006	42.787	0.004	0.004	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.020	0.015	38.978	0.005	0.005	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.032	-0.010	42.428	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.034	-0.029	43.652	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.904	-0.949	45.623	0.098	0.098	0.000	0.000	0.000	0.000

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