FMO DATABASE

FMODB ID: P4N3N

Calculation Name: 4LF0-A-Xray13

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: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	341
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5276325.281856
FMO2-HF: Nuclear repulsion	5140731.801758
FMO2-HF: Total energy	-135593.480098
FMO2-MP2: Total energy	-135979.322249

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.
-142.881	-138.241	34.919	-13.327	-26.233	-0.158

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 : 1 / q_Mulliken : 0.727 / q_NPA : 0.896

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	0.019	-0.009	3.792	-1.352	0.667	-0.034	-0.931	-1.054	-0.001
4	A	4	GLY	0	0.040	0.024	6.805	1.729	1.729	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.873	-0.923	9.017	-22.815	-22.815	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.000	-0.003	10.140	-1.120	-1.120	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.010	0.008	10.487	0.980	0.980	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.021	-0.008	7.965	-2.681	-2.681	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.039	-0.022	7.266	3.111	3.111	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.050	0.007	9.199	-1.945	-1.945	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.778	-0.832	5.581	-48.261	-48.261	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.118	-0.076	3.583	-4.145	-3.928	0.003	-0.057	-0.164	0.000
13	A	13	VAL	0	0.036	0.020	5.699	5.652	5.652	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.064	0.033	6.321	-6.033	-6.033	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.039	-0.023	7.177	3.797	3.797	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.028	0.009	9.666	-1.156	-1.156	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.058	-0.022	11.672	0.829	0.829	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.034	0.006	14.125	0.182	0.182	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.031	0.019	17.729	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.087	-0.054	19.930	0.524	0.524	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.904	0.954	22.821	10.353	10.353	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.040	-0.006	26.162	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.055	-0.017	27.870	0.339	0.339	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.914	0.935	31.068	8.450	8.450	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.044	0.001	32.389	0.164	0.164	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.812	0.879	36.224	7.911	7.911	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.058	0.046	38.998	0.089	0.089	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.975	0.972	36.153	8.377	8.377	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.004	-0.009	37.328	-0.202	-0.202	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.796	-0.907	36.638	-8.130	-8.130	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.001	0.008	32.409	-0.296	-0.296	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.023	-0.005	32.666	-0.353	-0.353	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.959	-0.983	33.180	-8.847	-8.847	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.012	-0.003	28.476	-0.359	-0.359	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.015	-0.007	28.723	-0.450	-0.450	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.961	0.968	28.370	8.739	8.739	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.980	1.011	28.884	9.954	9.954	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.024	0.003	23.391	-0.402	-0.402	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.009	-0.009	24.321	-0.565	-0.565	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.894	-0.958	25.113	-11.045	-11.045	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.064	-0.017	20.844	-0.245	-0.245	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.018	-0.018	19.844	-0.726	-0.726	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.000	-0.007	20.599	-0.489	-0.489	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.003	0.001	22.342	-0.181	-0.181	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.029	-0.023	16.706	-0.208	-0.208	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.815	0.919	15.955	17.632	17.632	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.043	-0.011	18.373	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.038	-0.017	18.901	0.165	0.165	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.036	-0.012	13.384	-0.829	-0.829	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.034	0.011	14.827	-0.419	-0.419	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.024	0.013	11.165	0.321	0.321	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.061	-0.008	11.084	-1.869	-1.869	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.793	-0.889	10.364	-25.396	-25.396	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.033	-0.022	11.478	1.276	1.276	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.011	0.011	13.008	-1.195	-1.195	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.034	-0.018	13.548	0.866	0.866	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.039	0.006	16.301	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.021	0.005	19.585	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.732	-0.868	21.021	-11.490	-11.490	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.028	0.017	23.545	0.162	0.162	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.052	-0.039	23.434	0.360	0.360	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.012	-0.003	25.820	0.059	0.059	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.028	0.026	28.330	0.082	0.082	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.024	0.020	29.658	0.302	0.302	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.034	-0.028	29.301	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.063	-0.009	32.213	0.263	0.263	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.035	-0.065	32.591	0.128	0.128	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.821	-0.892	37.502	-7.082	-7.082	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.007	-0.031	38.637	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.862	-0.912	41.456	-6.897	-6.897	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.844	-0.909	39.832	-7.714	-7.714	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.026	-0.005	36.048	-0.258	-0.258	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.034	-0.019	37.915	-0.171	-0.171	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.048	-0.023	40.351	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.095	-0.063	36.262	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.020	0.022	35.295	-0.283	-0.283	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.015	-0.020	32.350	0.198	0.198	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.022	-0.013	34.490	0.131	0.131	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.019	0.011	28.487	-0.229	-0.229	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.001	-0.021	31.020	0.030	0.030	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.017	-0.003	31.908	0.363	0.363	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.941	-0.967	32.751	-8.746	-8.746	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.803	-0.910	30.009	-9.557	-9.557	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.036	0.004	27.650	-0.244	-0.244	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.024	0.001	28.171	-0.342	-0.342	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.005	0.005	28.857	-0.142	-0.142	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.002	-0.008	24.525	-0.252	-0.252	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.015	0.016	24.746	-0.516	-0.516	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.869	-0.926	25.551	-10.813	-10.813	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.007	0.007	24.096	-0.158	-0.158	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.057	-0.015	21.197	-0.599	-0.599	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.862	0.927	21.519	10.603	10.603	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.898	0.965	23.643	11.261	11.261	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.029	-0.019	19.934	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.888	-0.934	19.010	-17.220	-17.220	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.026	-0.022	16.068	-1.610	-1.610	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.013	0.006	15.554	0.989	0.989	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.031	0.002	16.827	-0.757	-0.757	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.029	-0.014	16.467	0.404	0.404	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.025	0.017	19.121	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.037	0.027	22.462	0.182	0.182	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.016	-0.013	24.882	0.263	0.263	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.027	-0.005	27.611	-0.125	-0.125	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.111	0.048	30.360	0.131	0.131	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.770	-0.868	30.809	-10.140	-10.140	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.910	0.950	32.867	8.155	8.155	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.073	0.049	35.782	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.764	-0.860	35.711	-8.692	-8.692	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.931	-0.980	39.261	-7.274	-7.274	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.042	0.006	39.650	0.057	0.057	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.108	-0.064	41.599	0.086	0.086	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.032	-0.008	43.192	0.102	0.102	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.905	0.957	39.983	7.360	7.360	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.019	0.019	36.803	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.011	0.014	34.499	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.034	-0.034	30.600	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.028	-0.020	26.496	-0.263	-0.263	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.005	-0.020	26.510	-0.240	-0.240	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.017	0.000	19.862	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.013	-0.016	23.205	0.251	0.251	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.005	0.008	16.876	-0.571	-0.571	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.027	-0.019	20.493	0.645	0.645	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.036	-0.001	19.350	-0.627	-0.627	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.017	0.006	18.490	0.603	0.603	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.891	0.933	20.484	13.947	13.947	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.026	-0.008	23.331	0.631	0.631	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.869	-0.918	24.337	-11.836	-11.836	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.017	-0.020	23.720	-0.651	-0.651	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.000	-0.004	20.156	0.276	0.276	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.028	-0.039	18.946	0.040	0.040	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.878	0.935	22.949	10.218	10.218	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.077	-0.054	22.572	0.232	0.232	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.801	0.907	24.554	9.766	9.766	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.834	0.928	24.985	11.176	11.176	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.016	0.002	24.399	0.436	0.436	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.031	-0.006	24.576	0.368	0.368	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.032	-0.039	26.767	-0.294	-0.294	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.001	0.014	27.121	0.120	0.120	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.091	-0.015	29.116	0.251	0.251	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.005	-0.018	32.053	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.041	-0.024	32.852	0.147	0.147	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.757	-0.887	29.255	-10.179	-10.179	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.029	0.011	32.745	0.085	0.085	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.069	-0.045	30.323	0.190	0.190	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.027	-0.013	33.382	0.195	0.195	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.011	-0.005	30.807	-0.271	-0.271	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.013	-0.029	28.990	0.224	0.224	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.876	-0.925	29.421	-9.793	-9.793	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.039	-0.025	26.247	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.022	-0.022	21.228	-0.345	-0.345	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.002	-0.008	21.524	0.325	0.325	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.047	-0.016	16.505	-0.794	-0.794	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.009	0.024	17.704	0.807	0.807	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.977	-0.979	15.965	-18.524	-18.524	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.051	0.010	14.130	0.979	0.979	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.036	0.030	11.762	0.287	0.287	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.806	0.876	9.546	26.986	26.986	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.077	0.044	12.016	-0.822	-0.822	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.086	-0.037	7.498	-0.239	-0.239	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.968	0.989	11.006	20.708	20.708	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.030	0.007	12.583	-1.405	-1.405	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.008	-0.015	14.569	1.243	1.243	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.040	-0.018	15.627	-1.189	-1.189	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.001	0.010	16.830	0.559	0.559	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.004	-0.009	19.130	-0.537	-0.537	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.017	-0.002	20.747	0.361	0.361	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.800	-0.894	21.138	-11.605	-11.605	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.634	-0.790	21.196	-12.685	-12.685	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.034	-0.039	18.693	-0.181	-0.181	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.050	-0.034	18.974	-0.755	-0.755	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.017	0.029	21.519	0.307	0.307	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.013	-0.035	18.583	-0.518	-0.518	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.808	-0.888	18.850	-12.337	-12.337	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.041	0.030	19.088	-0.282	-0.282	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.020	-0.029	12.887	-1.065	-1.065	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.893	0.955	15.113	14.590	14.590	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.866	-0.913	17.634	-13.195	-13.195	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.011	-0.007	16.391	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.021	-0.020	13.633	-0.482	-0.482	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.073	-0.028	15.068	-0.363	-0.363	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.903	0.974	18.099	13.343	13.343	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.050	-0.026	15.997	0.174	0.174	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.029	-0.002	14.090	-1.283	-1.283	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.865	-0.916	9.049	-26.480	-26.480	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.010	-0.001	8.408	-3.476	-3.476	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.009	0.009	10.476	1.875	1.875	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.000	-0.010	11.870	-1.311	-1.311	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.831	0.921	14.033	16.098	16.098	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.020	-0.003	16.176	-0.582	-0.582	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.023	-0.059	18.289	0.704	0.704	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.068	0.054	21.146	-0.234	-0.234	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.006	-0.016	21.327	0.357	0.357	0.000	0.000	0.000	0.000
193	A	193	MET	0	0.011	0.027	23.630	-0.376	-0.376	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.023	-0.020	25.673	-0.334	-0.334	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.061	0.017	27.413	0.197	0.197	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.000	0.010	24.421	-0.163	-0.163	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.924	0.950	21.281	11.839	11.839	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.876	-0.948	20.176	-14.269	-14.269	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.014	-0.016	19.467	-0.871	-0.871	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.023	0.017	18.912	-1.038	-1.038	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.010	0.012	14.798	-0.821	-0.821	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.035	-0.009	14.512	-1.065	-1.065	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.000	-0.001	14.966	-0.792	-0.792	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.024	0.015	12.416	-0.493	-0.493	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.956	0.975	10.275	19.070	19.070	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.001	0.009	10.558	-0.900	-0.900	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.004	0.009	12.767	0.041	0.041	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.057	0.029	7.305	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.018	0.004	7.582	-0.930	-0.930	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.045	-0.027	9.451	0.014	0.014	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.026	-0.026	11.600	1.501	1.501	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.000	0.014	7.778	1.064	1.064	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.024	-0.005	8.165	-0.895	-0.895	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.020	-0.025	2.232	-14.775	-12.054	4.710	-2.571	-4.860	-0.027
215	A	215	VAL	0	0.012	0.010	6.699	2.831	2.831	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.013	0.006	8.209	-2.301	-2.301	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.001	-0.001	10.583	1.545	1.545	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.032	0.017	13.732	-0.626	-0.626	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.000	-0.013	16.582	0.949	0.949	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.029	0.028	19.414	-0.187	-0.187	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.025	-0.028	21.983	0.068	0.068	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.064	0.040	24.636	0.274	0.274	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.015	28.295	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.717	-0.829	31.201	-9.402	-9.402	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.002	-0.017	33.046	0.220	0.220	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.057	-0.015	34.256	0.269	0.269	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.051	0.017	29.833	0.043	0.043	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.029	-0.011	28.776	-0.135	-0.135	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.003	-0.011	24.543	-0.129	-0.129	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.018	-0.004	19.806	-0.137	-0.137	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.018	0.007	20.292	-0.332	-0.332	0.000	0.000	0.000	0.000
232	A	232	HIS	1	0.777	0.850	16.503	15.489	15.489	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.037	0.020	14.976	-0.456	-0.456	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.001	-0.005	10.675	-0.270	-0.270	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.015	0.006	5.770	-0.376	-0.376	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.003	0.000	6.004	-1.112	-1.112	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.045	0.006	2.788	-2.518	-4.351	6.314	-2.844	-1.637	0.008
238	A	238	PHE	0	0.040	0.014	2.817	4.622	0.947	5.404	3.738	-5.466	-0.021
239	A	239	ASP	-1	-0.844	-0.932	3.065	-39.470	-37.223	0.572	-0.980	-1.839	-0.008
240	A	240	GLY	0	-0.001	0.005	4.539	2.136	2.168	-0.001	-0.013	-0.019	0.000
241	A	241	ARG	1	0.804	0.899	2.647	41.342	41.968	0.136	-0.175	-0.586	-0.001
242	A	242	THR	0	0.010	-0.008	5.562	-2.772	-2.772	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.088	-0.032	2.275	-4.527	-3.962	2.089	-0.403	-2.251	-0.005
244	A	244	GLY	0	0.043	0.025	6.086	1.330	1.330	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.886	-0.933	9.615	-19.053	-19.053	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.039	-0.002	12.614	0.077	0.077	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.039	0.017	16.136	0.082	0.082	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.019	-0.027	19.329	-0.204	-0.204	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.867	-0.923	19.432	-14.614	-14.614	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.798	-0.926	22.385	-11.097	-11.097	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.059	-0.026	22.133	-0.166	-0.166	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.040	0.043	19.457	-0.239	-0.239	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.013	-0.009	14.853	-0.050	-0.050	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.001	0.009	11.239	-1.622	-1.622	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.005	-0.012	9.210	0.573	0.573	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.015	-0.003	4.985	-1.098	-1.098	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.741	-0.840	3.865	-44.002	-43.595	-0.001	-0.180	-0.227	-0.001
258	A	258	VAL	0	-0.026	-0.019	2.278	-40.631	-35.982	4.646	-5.396	-3.899	-0.067
259	A	259	SER	0	-0.101	-0.062	1.627	5.560	1.850	10.999	-3.869	-3.419	-0.034
260	A	260	ILE	0	0.105	0.044	3.049	3.349	3.090	0.070	0.482	-0.293	-0.001
261	A	261	SER	0	-0.037	-0.039	6.507	2.345	2.345	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.002	-0.010	3.661	2.084	2.718	0.012	-0.128	-0.519	0.000
263	A	263	ILE	0	-0.002	0.015	5.415	4.230	4.230	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.803	0.878	6.469	30.034	30.034	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.890	-0.937	7.904	-23.933	-23.933	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.024	-0.013	5.646	2.987	2.987	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.820	0.895	7.840	26.672	26.672	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.913	0.990	10.551	19.851	19.851	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.032	-0.037	11.296	3.146	3.146	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.022	0.016	8.740	0.810	0.810	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.035	0.005	10.754	1.737	1.737	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.007	-0.014	13.156	0.115	0.115	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.040	0.016	9.845	0.915	0.915	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.009	0.013	10.400	-1.132	-1.132	0.000	0.000	0.000	0.000
275	A	275	HIS	1	0.832	0.902	10.726	20.215	20.215	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.039	0.030	12.735	1.071	1.071	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.053	0.037	14.652	0.963	0.963	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.905	0.947	15.319	15.532	15.532	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.044	-0.008	17.769	0.661	0.661	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.018	0.008	19.740	0.560	0.560	0.000	0.000	0.000	0.000
281	A	281	HIS	1	0.818	0.916	20.059	13.189	13.189	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.954	0.969	22.410	10.338	10.338	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.049	0.021	23.326	0.338	0.338	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.048	0.019	18.635	0.093	0.093	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.016	-0.012	23.034	0.161	0.161	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.009	0.014	25.554	0.282	0.282	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.050	0.024	28.096	0.221	0.221	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.001	0.022	25.916	0.245	0.245	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.063	-0.047	28.495	0.218	0.218	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.045	-0.022	31.506	0.300	0.300	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.029	0.012	33.575	0.218	0.218	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.982	-1.011	32.531	-8.178	-8.178	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.018	-0.001	31.611	-0.115	-0.115	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.889	-0.961	27.189	-10.267	-10.267	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.908	0.957	25.266	10.251	10.251	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.007	-0.006	24.958	-0.431	-0.431	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.005	0.007	25.891	0.234	0.234	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.018	-0.002	25.273	-0.356	-0.356	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.939	-0.953	26.287	-8.988	-8.988	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.009	-0.002	27.057	-0.229	-0.229	0.000	0.000	0.000	0.000
301	A	301	PRO	0	0.000	0.006	26.469	0.315	0.315	0.000	0.000	0.000	0.000
302	A	302	PHE	0	0.027	0.003	23.916	0.072	0.072	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.855	-0.940	29.342	-8.422	-8.422	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.005	0.007	28.033	0.151	0.151	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.024	-0.047	24.670	0.037	0.037	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.904	0.956	29.848	8.855	8.855	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.002	-0.019	32.737	0.219	0.219	0.000	0.000	0.000	0.000
308	A	308	TRP	0	-0.044	-0.009	26.699	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.031	-0.021	30.259	0.045	0.045	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.073	-0.014	33.106	0.086	0.086	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.869	-0.960	36.600	-7.161	-7.161	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.044	0.022	35.245	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.936	-0.967	36.515	-7.156	-7.156	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.969	1.001	39.388	7.258	7.258	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.059	-0.030	34.267	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.954	0.979	36.287	7.469	7.469	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.885	-0.942	37.372	-6.804	-6.804	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.058	-0.045	37.085	0.242	0.242	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.004	-0.010	33.272	0.009	0.009	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.929	-0.956	36.460	-7.364	-7.364	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.889	0.957	39.412	7.042	7.042	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.077	-0.025	34.944	0.095	0.095	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.076	-0.047	34.558	-0.109	-0.109	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.865	0.923	36.512	8.021	8.021	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.092	0.053	39.925	-0.108	-0.108	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.020	0.007	42.465	0.030	0.030	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.031	0.002	38.240	-0.118	-0.118	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.007	0.014	38.873	-0.213	-0.213	0.000	0.000	0.000	0.000
329	A	329	THR	0	0.040	0.000	39.938	0.145	0.145	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.019	0.005	42.643	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.950	-0.969	43.236	-6.763	-6.763	0.000	0.000	0.000	0.000
332	A	332	CYS	0	-0.078	-0.051	40.197	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.050	0.004	41.544	-0.141	-0.141	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.042	0.007	38.117	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	335	GLN	0	0.004	0.000	42.392	0.032	0.032	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.008	-0.006	42.789	-0.131	-0.131	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.020	0.015	38.979	-0.070	-0.070	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.027	-0.007	42.431	0.098	0.098	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.011	-0.018	43.654	-0.034	-0.034	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.862	-0.940	45.625	-6.514	-6.514	0.000	0.000	0.000	0.000
341	A	0	NME	0	-0.071	-0.022	48.230	0.135	0.135	0.000	0.000	0.000	0.000

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