FMO DATABASE

FMODB ID: JQ569

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	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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5275215.302084
FMO2-HF: Nuclear repulsion	5139639.80996
FMO2-HF: Total energy	-135575.492124
FMO2-MP2: Total energy	-135961.352304

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.
-28.245	-29.746	38.763	-10.304	-26.957	-0.056

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 : -0.037 / q_NPA : 0.035

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	0.006	-0.016	3.792	-0.808	1.491	-0.036	-1.189	-1.074	0.004
4	A	4	GLY	0	0.034	0.018	6.829	0.034	0.034	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.880	-0.916	8.955	-0.723	-0.723	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.005	-0.007	10.104	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.015	-0.003	10.460	0.210	0.210	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.030	-0.010	7.960	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.041	-0.031	7.163	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.037	-0.004	9.227	0.190	0.190	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.781	-0.830	5.529	1.281	1.281	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.061	-0.039	3.086	0.506	0.866	0.037	-0.119	-0.278	0.000
13	A	13	VAL	0	0.010	0.007	5.750	-0.505	-0.505	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.058	0.022	6.394	0.083	0.083	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.045	-0.026	7.246	0.144	0.144	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.026	0.007	9.679	-0.195	-0.195	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.054	-0.021	11.560	0.098	0.098	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.035	0.003	14.131	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.008	0.014	17.737	0.087	0.087	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.060	-0.036	19.936	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.850	0.907	22.828	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.052	-0.011	26.223	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.040	-0.017	27.872	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.894	0.924	31.072	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.032	0.007	32.406	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.830	0.898	36.226	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.009	-0.026	39.079	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.880	0.917	35.768	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.010	-0.014	37.332	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.754	-0.862	36.535	0.102	0.102	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.012	0.018	32.416	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.045	-0.020	32.670	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.898	-0.948	33.186	0.091	0.091	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.017	-0.005	28.574	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.011	-0.007	28.729	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.933	0.961	28.379	-0.106	-0.106	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.919	0.971	28.931	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.015	0.007	23.350	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.019	-0.015	24.331	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.895	-0.956	25.163	0.080	0.080	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.057	-0.014	20.566	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.019	-0.019	19.892	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.004	-0.009	20.640	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.003	0.001	22.371	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.026	-0.019	16.662	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.805	0.912	15.930	-0.163	-0.163	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.059	-0.020	18.387	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.030	-0.013	18.897	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.031	-0.007	13.332	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.035	0.013	14.806	0.059	0.059	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.022	0.012	11.174	0.045	0.045	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.055	-0.004	11.118	0.105	0.105	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.779	-0.864	10.277	0.447	0.447	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.023	-0.019	11.471	0.068	0.068	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.009	0.012	13.016	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.030	-0.019	13.502	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.043	0.008	16.304	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.006	0.015	19.587	0.043	0.043	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.703	-0.841	21.093	0.324	0.324	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.015	0.016	23.657	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.057	-0.038	23.496	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.008	-0.010	25.821	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.018	0.035	28.332	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.027	0.022	29.655	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.040	-0.027	29.237	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.056	-0.006	32.311	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.039	-0.075	32.576	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.833	-0.900	37.599	0.108	0.108	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.003	-0.031	38.532	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.860	-0.913	41.571	0.111	0.111	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.856	-0.906	39.876	0.114	0.114	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.018	0.001	36.145	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.031	-0.023	38.011	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.055	-0.025	40.346	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.081	-0.059	36.232	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.018	0.026	35.292	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.008	-0.014	32.348	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.014	-0.004	34.485	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.004	0.020	28.397	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.014	-0.014	31.028	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.013	-0.007	31.911	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.865	-0.935	32.751	0.132	0.132	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.766	-0.880	29.959	0.169	0.169	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.048	0.014	27.737	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.030	-0.003	28.185	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.009	0.006	28.883	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.012	-0.004	24.539	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.031	0.025	24.821	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.843	-0.907	25.626	0.148	0.148	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.011	0.008	24.157	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.056	-0.020	21.249	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.836	0.910	21.585	-0.170	-0.170	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.902	0.964	23.702	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.023	-0.016	20.022	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.827	-0.899	19.105	0.205	0.205	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.033	-0.029	16.202	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.004	0.003	15.632	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.031	0.006	16.906	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.027	-0.012	16.431	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.031	0.014	19.119	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.031	0.026	22.460	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.025	-0.014	24.878	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.021	-0.004	27.742	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.112	0.041	30.473	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.788	-0.842	30.729	0.271	0.271	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.874	0.921	32.878	-0.161	-0.161	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.073	0.046	35.836	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.759	-0.843	35.737	0.216	0.216	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.922	-0.977	39.390	0.149	0.149	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.023	0.016	39.713	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.099	-0.054	41.739	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.005	-0.032	43.338	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.892	0.961	40.073	-0.155	-0.155	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.014	0.015	36.941	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.020	0.015	34.588	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.020	-0.022	30.762	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.024	-0.019	26.664	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.006	-0.038	26.647	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.012	0.005	20.006	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.010	-0.015	23.217	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.001	0.011	16.898	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.030	-0.021	20.491	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.046	0.007	19.436	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.030	0.003	18.540	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.780	0.882	20.562	-0.273	-0.273	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.035	-0.012	23.415	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.851	-0.912	24.431	0.276	0.276	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.021	-0.022	23.835	0.033	0.033	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.004	0.000	20.421	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.034	-0.046	18.887	0.029	0.029	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.879	0.926	23.068	-0.292	-0.292	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.060	-0.045	22.756	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.784	0.871	24.721	-0.277	-0.277	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.815	0.898	25.079	-0.325	-0.325	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.015	0.009	24.384	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.027	-0.006	24.468	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.020	-0.034	26.898	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.019	0.011	27.477	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.075	-0.010	29.227	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.011	-0.015	32.156	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.052	-0.026	32.865	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.783	-0.892	29.266	0.265	0.265	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.022	32.860	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.072	-0.045	30.532	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.014	-0.010	33.518	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.017	-0.004	30.955	0.013	0.013	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.012	-0.031	29.154	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.876	-0.920	29.488	0.305	0.305	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.045	-0.037	26.136	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.055	-0.049	21.155	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.013	0.000	21.569	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.036	0.006	16.537	0.086	0.086	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.015	0.003	17.873	-0.077	-0.077	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.970	-0.967	16.613	0.762	0.762	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.050	0.008	14.617	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.027	0.022	11.847	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.784	0.861	9.510	-0.195	-0.195	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.081	0.045	12.556	0.055	0.055	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.081	-0.029	8.234	0.101	0.101	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.899	0.946	11.818	-1.250	-1.250	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.027	0.007	12.668	0.250	0.250	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.014	-0.014	14.706	-0.148	-0.148	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.048	-0.023	15.797	0.120	0.120	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.005	0.006	16.730	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.000	-0.017	19.272	0.017	0.017	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.005	-0.001	20.857	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.771	-0.869	21.252	0.386	0.386	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.638	-0.796	21.346	0.487	0.487	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.022	-0.034	18.807	0.025	0.025	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.049	-0.018	18.926	0.055	0.055	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.007	0.013	21.460	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.012	-0.028	18.529	0.059	0.059	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.823	-0.899	18.803	0.484	0.484	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.039	0.023	18.968	0.030	0.030	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.003	-0.013	13.074	0.122	0.122	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.866	0.926	14.633	-0.603	-0.603	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.799	-0.847	17.585	0.555	0.555	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.002	-0.001	16.351	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.015	-0.018	13.608	0.040	0.040	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.079	-0.031	15.015	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.842	0.916	18.051	-0.584	-0.584	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.027	-0.014	15.987	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.022	0.004	14.037	0.125	0.125	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.822	-0.880	9.082	1.634	1.634	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.026	0.009	8.294	0.808	0.808	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.010	0.008	10.580	-0.358	-0.358	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.000	-0.009	12.024	0.152	0.152	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.823	0.909	14.184	-0.713	-0.713	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.027	-0.007	16.308	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.052	-0.065	18.614	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.070	0.053	21.247	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.040	-0.042	21.589	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	MET	0	0.006	0.026	23.703	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.021	-0.019	25.644	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.047	0.011	27.451	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.001	0.008	24.510	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.921	0.953	21.265	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.863	-0.945	20.237	0.230	0.230	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.012	-0.009	19.480	0.047	0.047	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.028	0.013	18.920	0.109	0.109	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.021	0.008	14.760	0.098	0.098	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.037	-0.012	14.540	0.106	0.106	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.007	0.000	14.940	0.102	0.102	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.022	0.017	12.503	0.101	0.101	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.915	0.956	10.270	-0.341	-0.341	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.001	0.007	10.532	0.201	0.201	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.003	0.012	12.739	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.054	0.033	7.284	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.031	0.005	7.709	0.085	0.085	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.048	-0.022	9.376	-0.152	-0.152	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.020	-0.019	11.551	-0.294	-0.294	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.019	0.008	7.570	-0.127	-0.127	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.031	0.004	8.106	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.032	-0.037	2.218	0.275	1.116	4.684	-1.267	-4.258	-0.013
215	A	215	VAL	0	-0.003	0.004	6.751	-0.928	-0.928	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.010	0.007	8.323	0.081	0.081	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.002	-0.002	10.701	-0.070	-0.070	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.032	0.017	13.827	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.005	-0.025	16.665	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.029	0.030	19.483	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.027	-0.030	22.045	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.078	0.042	24.673	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.055	-0.020	28.324	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.708	-0.805	31.227	0.149	0.149	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.007	-0.010	33.101	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.078	-0.028	34.475	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.052	0.014	29.921	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.029	-0.012	29.009	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.005	-0.020	24.602	0.016	0.016	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.014	-0.007	19.725	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.009	0.005	20.327	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	HIS	1	0.801	0.871	16.432	-0.183	-0.183	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.033	0.013	15.080	0.092	0.092	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.001	-0.001	10.758	-0.100	-0.100	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.013	0.010	5.923	0.180	0.180	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.017	-0.009	6.007	-0.427	-0.427	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.068	0.019	2.760	1.492	-0.775	7.210	-3.184	-1.759	0.012
238	A	238	PHE	0	0.038	0.013	2.752	-1.186	-6.524	7.287	4.576	-6.525	-0.020
239	A	239	ASP	-1	-0.849	-0.928	2.846	-4.460	-2.179	0.988	-1.105	-2.164	-0.010
240	A	240	GLY	0	0.001	0.006	4.510	-0.850	-0.804	-0.001	-0.014	-0.031	0.000
241	A	241	ARG	1	0.813	0.899	2.380	1.448	2.175	0.427	-0.305	-0.849	0.000
242	A	242	THR	0	0.006	-0.003	5.519	1.204	1.204	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.061	-0.021	2.289	-1.430	-1.119	2.533	-0.489	-2.355	-0.003
244	A	244	GLY	0	0.036	0.023	6.010	-0.379	-0.379	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.882	-0.941	9.561	0.653	0.653	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.033	0.006	12.585	-0.105	-0.105	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.029	0.008	16.117	0.031	0.031	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.014	-0.020	19.301	0.034	0.034	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.866	-0.920	19.449	0.062	0.062	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.725	-0.868	22.389	0.108	0.108	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.052	-0.022	22.168	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.039	0.040	19.468	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.009	-0.009	14.802	0.047	0.047	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.022	-0.014	11.282	-0.148	-0.148	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.006	-0.018	9.165	0.272	0.272	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.024	-0.007	5.081	-0.286	-0.286	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.713	-0.782	3.748	-1.778	-1.419	0.001	-0.138	-0.221	0.000
258	A	258	VAL	0	-0.020	-0.018	2.306	-7.550	-5.046	4.525	-3.775	-3.254	-0.033
259	A	259	SER	0	-0.019	-0.044	2.097	-8.008	-12.509	11.038	-3.282	-3.255	0.004
260	A	260	ILE	0	0.068	0.034	3.783	-0.458	-0.307	0.051	0.157	-0.359	0.003
261	A	261	SER	0	-0.046	-0.052	7.099	-0.358	-0.358	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.010	0.002	3.508	-2.469	-1.743	0.019	-0.170	-0.575	0.000
263	A	263	ILE	0	-0.004	0.015	5.373	-0.840	-0.840	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.779	0.856	6.458	-1.975	-1.975	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.871	-0.921	7.758	-0.591	-0.591	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.011	-0.009	5.365	-0.127	-0.127	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.803	0.873	7.662	-1.775	-1.775	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.864	0.959	10.349	-0.165	-0.165	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.012	-0.028	11.117	0.010	0.010	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.017	0.019	8.535	-0.098	-0.098	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.034	0.002	10.611	0.116	0.116	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.003	-0.008	13.009	0.063	0.063	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.040	0.026	9.796	0.133	0.133	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.014	0.018	10.260	0.210	0.210	0.000	0.000	0.000	0.000
275	A	275	HIS	1	0.855	0.911	10.316	-0.700	-0.700	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.035	0.029	12.397	-0.072	-0.072	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.060	0.034	14.463	-0.058	-0.058	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.892	0.929	15.195	-0.199	-0.199	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.047	-0.009	17.602	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.025	0.011	19.574	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	281	HIS	1	0.810	0.918	19.484	-0.285	-0.285	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.931	0.956	22.250	-0.224	-0.224	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.055	0.021	23.179	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.051	0.019	18.734	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.018	-0.011	22.929	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.017	0.016	25.426	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.054	0.037	27.956	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.002	0.017	25.739	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.068	-0.046	28.465	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.038	-0.022	31.383	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.039	0.004	33.435	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.996	-1.021	32.419	0.081	0.081	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.017	0.003	31.448	0.009	0.009	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.874	-0.964	27.193	0.097	0.097	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.908	0.961	25.164	-0.156	-0.156	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.003	-0.004	24.781	0.022	0.022	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.009	-0.001	25.714	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.012	0.001	25.091	0.014	0.014	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.905	-0.942	26.109	0.184	0.184	0.000	0.000	0.000	0.000
300	A	300	CYS	0	0.025	0.024	26.895	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	PRO	0	-0.022	-0.002	26.357	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	302	PHE	0	0.026	0.005	23.597	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.794	-0.912	29.203	0.175	0.175	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.021	0.013	28.020	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.008	-0.045	24.567	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.853	0.933	29.701	-0.178	-0.178	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.009	-0.029	32.580	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	TRP	0	-0.045	-0.012	26.535	0.004	0.004	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.030	-0.017	30.195	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.073	-0.020	33.059	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.856	-0.951	36.543	0.145	0.145	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.055	0.029	35.272	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.840	-0.901	36.466	0.154	0.154	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.909	0.971	39.478	-0.138	-0.138	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.054	-0.025	34.215	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.829	0.903	36.245	-0.161	-0.161	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.757	-0.878	37.326	0.122	0.122	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.029	-0.033	37.217	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.007	-0.007	33.252	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.864	-0.917	36.420	0.144	0.144	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.776	0.897	39.371	-0.130	-0.130	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.087	-0.033	34.908	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.071	-0.043	34.504	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.865	0.922	36.738	-0.163	-0.163	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.079	0.027	39.882	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.049	-0.002	42.419	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.026	-0.001	38.153	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.001	0.018	38.871	0.007	0.007	0.000	0.000	0.000	0.000
329	A	329	THR	0	0.031	-0.009	40.135	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.026	0.012	42.639	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.948	-0.964	43.171	0.099	0.099	0.000	0.000	0.000	0.000
332	A	332	CYS	0	-0.077	-0.057	40.228	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.042	0.013	41.624	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.031	-0.001	38.167	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	GLN	0	0.004	0.003	42.482	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.014	-0.004	42.894	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.014	0.014	39.077	0.005	0.005	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.019	-0.005	42.540	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.015	-0.008	43.693	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.943	-0.978	45.266	0.103	0.103	0.000	0.000	0.000	0.000

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