FMO DATABASE

FMODB ID: 379KL

Calculation Name: 4U1E-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U1E

Chain ID: I

ChEMBL ID:

UniProt ID: P38249

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5259949.641166
FMO2-HF: Nuclear repulsion	5130527.609963
FMO2-HF: Total energy	-129422.031202
FMO2-MP2: Total energy	-129801.850801

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(I:1:MET)

Summations of interaction energy for fragment #1(I: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.
-14.468	-5.411	13.264	-8.017	-14.306	-0.058

Interaction energy analysis for fragmet #1(I:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.018

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	I	3	ALA	0	0.001	-0.009	3.417	-1.845	0.062	0.033	-0.908	-1.033	0.000
4	I	4	ILE	0	-0.001	0.013	5.039	0.456	0.556	-0.001	-0.009	-0.090	0.000
5	I	5	LYS	1	0.840	0.941	8.660	0.653	0.653	0.000	0.000	0.000	0.000
6	I	6	LEU	0	0.007	0.010	11.045	0.103	0.103	0.000	0.000	0.000	0.000
7	I	7	THR	0	-0.044	-0.041	14.183	-0.029	-0.029	0.000	0.000	0.000	0.000
8	I	8	GLY	0	0.020	0.018	17.496	0.036	0.036	0.000	0.000	0.000	0.000
9	I	9	HIS	0	-0.002	0.027	18.162	0.017	0.017	0.000	0.000	0.000	0.000
10	I	10	GLU	-1	-0.904	-0.950	20.791	-0.221	-0.221	0.000	0.000	0.000	0.000
11	I	11	ARG	1	0.839	0.902	22.108	0.208	0.208	0.000	0.000	0.000	0.000
12	I	12	PRO	0	-0.050	-0.016	19.326	-0.017	-0.017	0.000	0.000	0.000	0.000
13	I	13	LEU	0	0.019	0.032	15.403	0.029	0.029	0.000	0.000	0.000	0.000
14	I	14	THR	0	-0.076	-0.058	18.358	-0.007	-0.007	0.000	0.000	0.000	0.000
15	I	15	GLN	0	0.083	0.051	17.650	0.009	0.009	0.000	0.000	0.000	0.000
16	I	16	VAL	0	-0.008	-0.010	12.374	-0.005	-0.005	0.000	0.000	0.000	0.000
17	I	17	LYS	1	0.825	0.897	15.662	0.107	0.107	0.000	0.000	0.000	0.000
18	I	18	TYR	0	0.013	0.003	10.051	-0.049	-0.049	0.000	0.000	0.000	0.000
19	I	19	ASN	0	0.003	-0.016	16.228	0.004	0.004	0.000	0.000	0.000	0.000
20	I	20	LYS	1	0.817	0.880	18.189	0.000	0.000	0.000	0.000	0.000	0.000
21	I	21	GLU	-1	-0.820	-0.904	19.300	0.046	0.046	0.000	0.000	0.000	0.000
22	I	22	GLY	0	-0.014	0.016	15.611	0.027	0.027	0.000	0.000	0.000	0.000
23	I	23	ASP	-1	-0.856	-0.906	14.813	-0.032	-0.032	0.000	0.000	0.000	0.000
24	I	24	LEU	0	-0.009	0.006	16.707	-0.039	-0.039	0.000	0.000	0.000	0.000
25	I	25	LEU	0	-0.033	-0.015	12.122	0.006	0.006	0.000	0.000	0.000	0.000
26	I	26	PHE	0	0.026	0.006	15.947	-0.004	-0.004	0.000	0.000	0.000	0.000
27	I	27	SER	0	0.014	0.000	16.295	-0.029	-0.029	0.000	0.000	0.000	0.000
28	I	28	CYS	0	-0.028	0.004	18.163	0.026	0.026	0.000	0.000	0.000	0.000
29	I	29	SER	0	0.055	0.021	19.733	-0.032	-0.032	0.000	0.000	0.000	0.000
30	I	30	LYS	1	0.844	0.898	21.854	0.288	0.288	0.000	0.000	0.000	0.000
31	I	31	ASP	-1	-0.791	-0.854	23.200	-0.221	-0.221	0.000	0.000	0.000	0.000
32	I	32	SER	0	-0.079	-0.021	25.939	0.017	0.017	0.000	0.000	0.000	0.000
33	I	33	SER	0	0.013	-0.006	24.200	0.005	0.005	0.000	0.000	0.000	0.000
34	I	34	ALA	0	0.002	-0.033	22.360	-0.014	-0.014	0.000	0.000	0.000	0.000
35	I	35	SER	0	-0.027	-0.014	19.429	0.016	0.016	0.000	0.000	0.000	0.000
36	I	36	VAL	0	0.005	0.007	19.866	-0.003	-0.003	0.000	0.000	0.000	0.000
37	I	37	TRP	0	-0.022	-0.039	15.955	-0.021	-0.021	0.000	0.000	0.000	0.000
38	I	38	TYR	0	0.079	0.044	16.691	0.026	0.026	0.000	0.000	0.000	0.000
39	I	39	SER	0	-0.061	-0.060	12.387	-0.061	-0.061	0.000	0.000	0.000	0.000
40	I	40	LEU	0	-0.007	-0.010	11.293	-0.053	-0.053	0.000	0.000	0.000	0.000
41	I	41	ASN	0	-0.029	-0.044	11.259	-0.060	-0.060	0.000	0.000	0.000	0.000
42	I	42	GLY	0	0.028	0.013	12.918	-0.068	-0.068	0.000	0.000	0.000	0.000
43	I	43	GLU	-1	-0.922	-0.936	13.648	-0.155	-0.155	0.000	0.000	0.000	0.000
44	I	44	ARG	1	0.839	0.901	17.394	0.245	0.245	0.000	0.000	0.000	0.000
45	I	45	LEU	0	0.002	0.018	19.792	0.014	0.014	0.000	0.000	0.000	0.000
46	I	46	GLY	0	0.008	-0.002	22.367	0.016	0.016	0.000	0.000	0.000	0.000
47	I	47	THR	0	-0.076	-0.068	22.988	-0.022	-0.022	0.000	0.000	0.000	0.000
48	I	48	LEU	0	-0.009	0.000	24.826	0.014	0.014	0.000	0.000	0.000	0.000
49	I	49	ASP	-1	-0.849	-0.901	27.251	-0.153	-0.153	0.000	0.000	0.000	0.000
50	I	50	GLY	0	0.006	-0.001	29.374	0.006	0.006	0.000	0.000	0.000	0.000
51	I	51	HIS	0	-0.060	-0.035	28.553	0.007	0.007	0.000	0.000	0.000	0.000
52	I	52	THR	0	-0.027	-0.024	31.461	0.001	0.001	0.000	0.000	0.000	0.000
53	I	53	GLY	0	-0.001	0.000	31.162	0.002	0.002	0.000	0.000	0.000	0.000
54	I	54	THR	0	-0.050	-0.034	25.365	-0.006	-0.006	0.000	0.000	0.000	0.000
55	I	55	ILE	0	0.059	0.051	24.459	0.009	0.009	0.000	0.000	0.000	0.000
56	I	56	TRP	0	-0.044	-0.018	24.099	-0.023	-0.023	0.000	0.000	0.000	0.000
57	I	57	SER	0	-0.034	-0.025	22.427	-0.007	-0.007	0.000	0.000	0.000	0.000
58	I	58	ILE	0	0.016	-0.010	20.069	0.009	0.009	0.000	0.000	0.000	0.000
59	I	59	ASP	-1	-0.781	-0.862	21.279	-0.094	-0.094	0.000	0.000	0.000	0.000
60	I	60	VAL	0	-0.002	-0.008	20.595	0.001	0.001	0.000	0.000	0.000	0.000
61	I	61	ASP	-1	-0.688	-0.822	23.539	-0.034	-0.034	0.000	0.000	0.000	0.000
62	I	62	CYS	0	-0.042	-0.026	24.682	0.001	0.001	0.000	0.000	0.000	0.000
63	I	63	PHE	0	-0.049	-0.028	25.759	0.012	0.012	0.000	0.000	0.000	0.000
64	I	64	THR	0	-0.019	0.010	22.702	0.001	0.001	0.000	0.000	0.000	0.000
65	I	65	LYS	1	0.780	0.883	25.219	0.036	0.036	0.000	0.000	0.000	0.000
66	I	66	TYR	0	0.036	0.013	28.231	-0.002	-0.002	0.000	0.000	0.000	0.000
67	I	67	CYS	0	0.008	0.016	24.421	-0.001	-0.001	0.000	0.000	0.000	0.000
68	I	68	VAL	0	-0.029	-0.006	25.778	0.003	0.003	0.000	0.000	0.000	0.000
69	I	69	THR	0	0.026	-0.004	24.914	-0.010	-0.010	0.000	0.000	0.000	0.000
70	I	70	GLY	0	0.026	0.015	26.871	0.012	0.012	0.000	0.000	0.000	0.000
71	I	71	SER	0	0.004	-0.009	27.412	-0.016	-0.016	0.000	0.000	0.000	0.000
72	I	72	ALA	0	0.004	-0.012	29.683	0.008	0.008	0.000	0.000	0.000	0.000
73	I	73	ASP	-1	-0.776	-0.831	31.629	-0.108	-0.108	0.000	0.000	0.000	0.000
74	I	74	TYR	0	-0.032	-0.024	34.159	0.004	0.004	0.000	0.000	0.000	0.000
75	I	75	SER	0	-0.029	-0.031	33.787	0.007	0.007	0.000	0.000	0.000	0.000
76	I	76	ILE	0	0.009	0.003	30.957	-0.008	-0.008	0.000	0.000	0.000	0.000
77	I	77	LYS	1	0.854	0.927	30.684	0.096	0.096	0.000	0.000	0.000	0.000
78	I	78	LEU	0	0.032	0.022	29.947	-0.004	-0.004	0.000	0.000	0.000	0.000
79	I	79	TRP	0	0.005	-0.019	28.167	0.003	0.003	0.000	0.000	0.000	0.000
80	I	80	ASP	-1	-0.787	-0.857	29.142	-0.052	-0.052	0.000	0.000	0.000	0.000
81	I	81	VAL	0	0.017	-0.001	24.201	-0.007	-0.007	0.000	0.000	0.000	0.000
82	I	82	SER	0	-0.084	-0.057	26.575	-0.005	-0.005	0.000	0.000	0.000	0.000
83	I	83	ASN	0	-0.048	-0.034	28.868	-0.003	-0.003	0.000	0.000	0.000	0.000
84	I	84	GLY	0	0.061	0.040	28.831	-0.003	-0.003	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.057	-0.025	29.665	-0.003	-0.003	0.000	0.000	0.000	0.000
86	I	86	CYS	0	-0.044	-0.015	32.490	0.001	0.001	0.000	0.000	0.000	0.000
87	I	87	VAL	0	-0.012	-0.007	32.957	0.005	0.005	0.000	0.000	0.000	0.000
88	I	88	ALA	0	0.009	0.013	34.681	0.005	0.005	0.000	0.000	0.000	0.000
89	I	89	THR	0	-0.024	-0.023	34.634	-0.008	-0.008	0.000	0.000	0.000	0.000
90	I	90	TRP	0	-0.040	0.000	33.022	0.003	0.003	0.000	0.000	0.000	0.000
91	I	91	LYS	1	0.867	0.912	36.591	0.051	0.051	0.000	0.000	0.000	0.000
92	I	92	SER	0	0.024	0.000	35.909	0.004	0.004	0.000	0.000	0.000	0.000
93	I	93	PRO	0	-0.003	0.000	38.245	-0.001	-0.001	0.000	0.000	0.000	0.000
94	I	94	VAL	0	-0.045	-0.022	35.421	0.000	0.000	0.000	0.000	0.000	0.000
95	I	95	PRO	0	-0.006	0.004	31.679	0.000	0.000	0.000	0.000	0.000	0.000
96	I	96	VAL	0	-0.002	0.008	29.832	0.003	0.003	0.000	0.000	0.000	0.000
97	I	97	LYS	1	0.823	0.897	27.544	0.130	0.130	0.000	0.000	0.000	0.000
98	I	98	ARG	1	0.904	0.936	19.792	0.156	0.156	0.000	0.000	0.000	0.000
99	I	99	VAL	0	-0.014	-0.003	25.238	0.011	0.011	0.000	0.000	0.000	0.000
100	I	100	GLU	-1	-0.851	-0.925	22.145	-0.092	-0.092	0.000	0.000	0.000	0.000
101	I	101	PHE	0	0.014	0.005	25.638	0.008	0.008	0.000	0.000	0.000	0.000
102	I	102	SER	0	-0.003	0.018	26.768	0.003	0.003	0.000	0.000	0.000	0.000
103	I	103	PRO	0	0.022	-0.012	26.687	0.001	0.001	0.000	0.000	0.000	0.000
104	I	104	CYS	0	-0.068	-0.004	27.995	0.005	0.005	0.000	0.000	0.000	0.000
105	I	105	GLY	0	0.036	0.013	29.677	0.001	0.001	0.000	0.000	0.000	0.000
106	I	106	ASN	0	0.014	-0.005	30.454	-0.004	-0.004	0.000	0.000	0.000	0.000
107	I	107	TYR	0	-0.033	-0.034	32.403	0.000	0.000	0.000	0.000	0.000	0.000
108	I	108	PHE	0	-0.020	0.000	29.443	-0.001	-0.001	0.000	0.000	0.000	0.000
109	I	109	LEU	0	-0.017	0.014	27.394	0.003	0.003	0.000	0.000	0.000	0.000
110	I	110	ALA	0	0.027	-0.011	29.546	-0.007	-0.007	0.000	0.000	0.000	0.000
111	I	111	ILE	0	-0.025	0.012	27.754	0.005	0.005	0.000	0.000	0.000	0.000
112	I	112	LEU	0	-0.047	-0.014	31.114	-0.008	-0.008	0.000	0.000	0.000	0.000
113	I	113	ASP	-1	-0.755	-0.880	31.335	-0.114	-0.114	0.000	0.000	0.000	0.000
114	I	114	ASN	0	0.032	0.030	33.692	-0.001	-0.001	0.000	0.000	0.000	0.000
115	I	115	VAL	0	-0.015	-0.006	35.496	0.000	0.000	0.000	0.000	0.000	0.000
116	I	116	MET	0	-0.038	-0.030	37.642	0.004	0.004	0.000	0.000	0.000	0.000
117	I	117	LYS	1	0.945	0.967	41.173	0.060	0.060	0.000	0.000	0.000	0.000
118	I	118	ASN	0	0.027	0.036	38.478	0.006	0.006	0.000	0.000	0.000	0.000
119	I	119	PRO	0	0.048	0.023	39.741	-0.003	-0.003	0.000	0.000	0.000	0.000
120	I	120	GLY	0	0.006	0.023	36.266	-0.003	-0.003	0.000	0.000	0.000	0.000
121	I	121	SER	0	-0.027	-0.028	35.452	0.004	0.004	0.000	0.000	0.000	0.000
122	I	122	ILE	0	0.020	0.014	30.915	-0.007	-0.007	0.000	0.000	0.000	0.000
123	I	123	ASN	0	-0.005	0.009	33.886	0.007	0.007	0.000	0.000	0.000	0.000
124	I	124	ILE	0	0.013	0.001	33.673	-0.004	-0.004	0.000	0.000	0.000	0.000
125	I	125	TYR	0	0.019	0.002	34.222	0.002	0.002	0.000	0.000	0.000	0.000
126	I	126	GLU	-1	-0.858	-0.919	35.131	-0.028	-0.028	0.000	0.000	0.000	0.000
127	I	127	ILE	0	-0.063	-0.032	32.644	-0.002	-0.002	0.000	0.000	0.000	0.000
128	I	128	GLU	-1	-0.799	-0.867	36.989	-0.023	-0.023	0.000	0.000	0.000	0.000
129	I	129	ARG	1	0.776	0.845	30.421	0.032	0.032	0.000	0.000	0.000	0.000
130	I	130	ASP	-1	-0.807	-0.885	37.898	-0.009	-0.009	0.000	0.000	0.000	0.000
131	I	131	SER	0	-0.021	-0.020	37.599	0.001	0.001	0.000	0.000	0.000	0.000
132	I	132	ALA	0	-0.091	-0.046	37.845	0.003	0.003	0.000	0.000	0.000	0.000
133	I	133	THR	0	0.026	-0.004	35.966	0.002	0.002	0.000	0.000	0.000	0.000
134	I	134	HIS	1	0.836	0.936	32.679	0.006	0.006	0.000	0.000	0.000	0.000
135	I	135	GLU	-1	-0.819	-0.896	34.033	-0.034	-0.034	0.000	0.000	0.000	0.000
136	I	136	LEU	0	-0.008	-0.003	35.360	0.002	0.002	0.000	0.000	0.000	0.000
137	I	137	THR	0	-0.033	-0.026	37.024	0.000	0.000	0.000	0.000	0.000	0.000
138	I	138	LYS	1	0.808	0.881	40.078	0.026	0.026	0.000	0.000	0.000	0.000
139	I	139	VAL	0	0.017	0.007	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
140	I	140	SER	0	0.038	0.030	40.305	0.002	0.002	0.000	0.000	0.000	0.000
141	I	141	GLU	-1	-0.838	-0.913	40.326	-0.053	-0.053	0.000	0.000	0.000	0.000
142	I	142	GLU	-1	-0.811	-0.896	40.947	-0.053	-0.053	0.000	0.000	0.000	0.000
143	I	143	PRO	0	-0.079	-0.031	37.622	0.001	0.001	0.000	0.000	0.000	0.000
144	I	144	ILE	0	-0.007	-0.005	38.087	0.001	0.001	0.000	0.000	0.000	0.000
145	I	145	HIS	0	-0.019	-0.004	38.210	0.001	0.001	0.000	0.000	0.000	0.000
146	I	146	LYS	1	0.803	0.879	38.305	0.047	0.047	0.000	0.000	0.000	0.000
147	I	147	ILE	0	0.043	0.041	34.343	0.002	0.002	0.000	0.000	0.000	0.000
148	I	148	ILE	0	-0.027	-0.020	36.838	-0.005	-0.005	0.000	0.000	0.000	0.000
149	I	149	THR	0	-0.065	-0.050	36.345	0.000	0.000	0.000	0.000	0.000	0.000
150	I	150	HIS	0	0.023	0.017	37.243	0.001	0.001	0.000	0.000	0.000	0.000
151	I	151	GLU	-1	-0.929	-0.968	39.102	-0.044	-0.044	0.000	0.000	0.000	0.000
152	I	152	GLY	0	-0.014	-0.009	40.595	0.002	0.002	0.000	0.000	0.000	0.000
153	I	153	LEU	0	-0.060	-0.016	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	154	ASP	-1	-0.827	-0.913	33.714	-0.088	-0.088	0.000	0.000	0.000	0.000
155	I	155	ALA	0	-0.029	-0.020	33.651	0.001	0.001	0.000	0.000	0.000	0.000
156	I	156	ALA	0	-0.008	-0.002	30.112	-0.004	-0.004	0.000	0.000	0.000	0.000
157	I	157	THR	0	-0.087	-0.063	25.943	0.001	0.001	0.000	0.000	0.000	0.000
158	I	158	VAL	0	-0.031	-0.019	22.269	-0.008	-0.008	0.000	0.000	0.000	0.000
159	I	159	ALA	0	0.021	-0.001	25.301	0.008	0.008	0.000	0.000	0.000	0.000
160	I	160	GLY	0	0.031	0.020	24.640	-0.009	-0.009	0.000	0.000	0.000	0.000
161	I	161	TRP	0	-0.052	-0.034	25.568	0.009	0.009	0.000	0.000	0.000	0.000
162	I	162	SER	0	0.066	0.039	25.691	0.001	0.001	0.000	0.000	0.000	0.000
163	I	163	THR	0	0.001	-0.018	26.592	-0.001	-0.001	0.000	0.000	0.000	0.000
164	I	164	LYS	1	0.879	0.913	28.128	-0.015	-0.015	0.000	0.000	0.000	0.000
165	I	165	GLY	0	0.038	0.030	29.607	-0.001	-0.001	0.000	0.000	0.000	0.000
166	I	166	LYS	1	0.790	0.904	31.002	0.010	0.010	0.000	0.000	0.000	0.000
167	I	167	TYR	0	-0.001	-0.018	30.835	0.001	0.001	0.000	0.000	0.000	0.000
168	I	168	ILE	0	-0.006	0.017	29.634	-0.001	-0.001	0.000	0.000	0.000	0.000
169	I	169	ILE	0	-0.003	-0.002	26.717	0.003	0.003	0.000	0.000	0.000	0.000
170	I	170	ALA	0	0.037	0.002	27.770	-0.006	-0.006	0.000	0.000	0.000	0.000
171	I	171	GLY	0	0.036	0.024	26.184	0.005	0.005	0.000	0.000	0.000	0.000
172	I	172	HIS	1	0.829	0.901	27.226	0.077	0.077	0.000	0.000	0.000	0.000
173	I	173	LYS	1	0.873	0.914	28.532	0.099	0.099	0.000	0.000	0.000	0.000
174	I	174	ASP	-1	-0.797	-0.917	30.284	-0.086	-0.086	0.000	0.000	0.000	0.000
175	I	175	GLY	0	-0.005	0.017	27.823	0.001	0.001	0.000	0.000	0.000	0.000
176	I	176	LYS	1	0.812	0.901	28.299	0.067	0.067	0.000	0.000	0.000	0.000
177	I	177	ILE	0	-0.012	-0.019	25.380	-0.008	-0.008	0.000	0.000	0.000	0.000
178	I	178	SER	0	-0.001	-0.003	29.489	0.003	0.003	0.000	0.000	0.000	0.000
179	I	179	LYS	1	0.869	0.943	30.810	0.022	0.022	0.000	0.000	0.000	0.000
180	I	180	TYR	0	0.042	0.031	32.661	-0.001	-0.001	0.000	0.000	0.000	0.000
181	I	181	ASP	-1	-0.767	-0.855	34.292	-0.017	-0.017	0.000	0.000	0.000	0.000
182	I	182	VAL	0	0.002	0.011	33.475	0.000	0.000	0.000	0.000	0.000	0.000
183	I	183	SER	0	-0.079	-0.072	36.668	0.001	0.001	0.000	0.000	0.000	0.000
184	I	184	ASN	0	-0.058	-0.021	39.494	0.003	0.003	0.000	0.000	0.000	0.000
185	I	185	ASN	0	0.013	-0.009	41.304	-0.003	-0.003	0.000	0.000	0.000	0.000
186	I	186	TYR	0	0.004	-0.007	34.977	-0.003	-0.003	0.000	0.000	0.000	0.000
187	I	187	GLU	-1	-0.876	-0.915	38.154	-0.035	-0.035	0.000	0.000	0.000	0.000
188	I	188	TYR	0	-0.045	-0.050	36.961	0.001	0.001	0.000	0.000	0.000	0.000
189	I	189	VAL	0	-0.093	-0.045	35.981	0.003	0.003	0.000	0.000	0.000	0.000
190	I	190	ASP	-1	-0.845	-0.928	34.956	-0.032	-0.032	0.000	0.000	0.000	0.000
191	I	191	SER	0	-0.054	-0.038	33.465	-0.004	-0.004	0.000	0.000	0.000	0.000
192	I	192	ILE	0	-0.006	0.023	28.839	0.002	0.002	0.000	0.000	0.000	0.000
193	I	193	ASP	-1	-0.817	-0.905	31.328	-0.070	-0.070	0.000	0.000	0.000	0.000
194	I	194	LEU	0	-0.043	-0.015	24.427	0.004	0.004	0.000	0.000	0.000	0.000
195	I	195	HIS	0	-0.017	0.001	21.450	0.000	0.000	0.000	0.000	0.000	0.000
196	I	196	GLU	-1	-0.944	-0.974	26.868	-0.102	-0.102	0.000	0.000	0.000	0.000
197	I	197	LYS	1	0.828	0.894	25.837	0.152	0.152	0.000	0.000	0.000	0.000
198	I	198	SER	0	0.037	0.027	26.100	0.001	0.001	0.000	0.000	0.000	0.000
199	I	199	ILE	0	-0.060	0.016	22.886	-0.015	-0.015	0.000	0.000	0.000	0.000
200	I	200	SER	0	-0.086	-0.050	19.380	0.006	0.006	0.000	0.000	0.000	0.000
201	I	201	ASP	-1	-0.768	-0.862	16.751	-0.234	-0.234	0.000	0.000	0.000	0.000
202	I	202	MET	0	-0.047	-0.019	20.055	0.010	0.010	0.000	0.000	0.000	0.000
203	I	203	GLN	0	-0.071	-0.026	14.868	0.025	0.025	0.000	0.000	0.000	0.000
204	I	204	PHE	0	0.037	0.009	18.885	0.006	0.006	0.000	0.000	0.000	0.000
205	I	205	SER	0	-0.013	-0.015	17.862	-0.003	-0.003	0.000	0.000	0.000	0.000
206	I	206	PRO	0	0.023	-0.008	16.810	-0.007	-0.007	0.000	0.000	0.000	0.000
207	I	207	ASP	-1	-0.802	-0.846	19.495	0.037	0.037	0.000	0.000	0.000	0.000
208	I	208	LEU	0	-0.029	-0.008	21.835	-0.006	-0.006	0.000	0.000	0.000	0.000
209	I	209	THR	0	-0.046	-0.050	23.737	-0.008	-0.008	0.000	0.000	0.000	0.000
210	I	210	TYR	0	0.018	0.008	18.797	0.000	0.000	0.000	0.000	0.000	0.000
211	I	211	PHE	0	-0.001	0.000	20.509	0.001	0.001	0.000	0.000	0.000	0.000
212	I	212	ILE	0	-0.016	0.007	15.059	0.006	0.006	0.000	0.000	0.000	0.000
213	I	213	THR	0	0.021	-0.006	19.222	-0.003	-0.003	0.000	0.000	0.000	0.000
214	I	214	SER	0	0.023	0.015	17.308	-0.015	-0.015	0.000	0.000	0.000	0.000
215	I	215	SER	0	0.026	0.001	19.425	0.009	0.009	0.000	0.000	0.000	0.000
216	I	216	ARG	1	0.855	0.914	19.371	0.270	0.270	0.000	0.000	0.000	0.000
217	I	217	ASP	-1	-0.743	-0.867	22.628	-0.144	-0.144	0.000	0.000	0.000	0.000
218	I	218	THR	0	-0.085	-0.022	20.166	0.007	0.007	0.000	0.000	0.000	0.000
219	I	219	ASN	0	0.030	0.024	19.673	-0.007	-0.007	0.000	0.000	0.000	0.000
220	I	220	SER	0	0.005	-0.026	17.258	-0.016	-0.016	0.000	0.000	0.000	0.000
221	I	221	PHE	0	0.039	0.014	19.203	0.012	0.012	0.000	0.000	0.000	0.000
222	I	222	LEU	0	-0.006	0.005	17.997	-0.005	-0.005	0.000	0.000	0.000	0.000
223	I	223	VAL	0	-0.002	-0.006	20.995	0.006	0.006	0.000	0.000	0.000	0.000
224	I	224	ASP	-1	-0.716	-0.803	24.115	-0.004	-0.004	0.000	0.000	0.000	0.000
225	I	225	VAL	0	0.009	0.004	26.007	-0.006	-0.006	0.000	0.000	0.000	0.000
226	I	226	SER	0	-0.095	-0.069	28.361	-0.002	-0.002	0.000	0.000	0.000	0.000
227	I	227	THR	0	-0.079	-0.078	30.909	-0.001	-0.001	0.000	0.000	0.000	0.000
228	I	228	LEU	0	0.000	0.009	29.184	-0.002	-0.002	0.000	0.000	0.000	0.000
229	I	229	GLN	0	-0.018	-0.012	29.460	-0.004	-0.004	0.000	0.000	0.000	0.000
230	I	230	VAL	0	0.011	-0.003	24.701	0.001	0.001	0.000	0.000	0.000	0.000
231	I	231	LEU	0	-0.052	-0.020	23.087	0.006	0.006	0.000	0.000	0.000	0.000
232	I	232	LYS	1	0.775	0.878	20.269	0.007	0.007	0.000	0.000	0.000	0.000
233	I	233	LYS	1	0.785	0.879	21.068	0.094	0.094	0.000	0.000	0.000	0.000
234	I	234	TYR	0	-0.026	-0.025	15.978	0.003	0.003	0.000	0.000	0.000	0.000
235	I	235	GLU	-1	-0.826	-0.887	18.132	-0.119	-0.119	0.000	0.000	0.000	0.000
236	I	236	THR	0	-0.035	-0.025	15.763	-0.028	-0.028	0.000	0.000	0.000	0.000
237	I	237	ASP	-1	-0.766	-0.852	16.673	-0.322	-0.322	0.000	0.000	0.000	0.000
238	I	238	CYS	0	-0.041	-0.023	16.341	-0.022	-0.022	0.000	0.000	0.000	0.000
239	I	239	PRO	0	-0.049	-0.014	18.403	0.010	0.010	0.000	0.000	0.000	0.000
240	I	240	LEU	0	0.003	-0.007	14.786	-0.042	-0.042	0.000	0.000	0.000	0.000
241	I	241	ASN	0	-0.054	-0.041	16.434	0.064	0.064	0.000	0.000	0.000	0.000
242	I	242	THR	0	-0.035	-0.018	12.890	0.015	0.015	0.000	0.000	0.000	0.000
243	I	243	ALA	0	0.023	0.008	13.295	-0.043	-0.043	0.000	0.000	0.000	0.000
244	I	244	VAL	0	-0.011	0.006	10.514	0.029	0.029	0.000	0.000	0.000	0.000
245	I	245	ILE	0	0.049	0.020	12.458	-0.012	-0.012	0.000	0.000	0.000	0.000
246	I	246	THR	0	-0.037	-0.020	8.688	-0.003	-0.003	0.000	0.000	0.000	0.000
247	I	247	PRO	0	0.026	0.014	11.699	0.008	0.008	0.000	0.000	0.000	0.000
248	I	248	LEU	0	-0.058	-0.021	12.270	0.082	0.082	0.000	0.000	0.000	0.000
249	I	249	LYS	1	0.778	0.884	10.273	-0.549	-0.549	0.000	0.000	0.000	0.000
250	I	250	GLU	-1	-0.754	-0.859	13.061	0.086	0.086	0.000	0.000	0.000	0.000
251	I	251	PHE	0	-0.060	-0.034	8.655	-0.018	-0.018	0.000	0.000	0.000	0.000
252	I	252	ILE	0	0.005	0.019	11.023	0.003	0.003	0.000	0.000	0.000	0.000
253	I	253	ILE	0	-0.029	-0.008	6.078	-0.044	-0.044	0.000	0.000	0.000	0.000
254	I	254	LEU	0	0.014	0.016	9.401	0.068	0.068	0.000	0.000	0.000	0.000
255	I	255	GLY	0	0.044	0.010	10.154	-0.171	-0.171	0.000	0.000	0.000	0.000
256	I	256	GLY	0	0.066	0.036	12.277	0.094	0.094	0.000	0.000	0.000	0.000
257	I	257	GLY	0	0.019	0.013	14.933	-0.067	-0.067	0.000	0.000	0.000	0.000
258	I	258	GLN	0	0.027	0.022	17.425	0.044	0.044	0.000	0.000	0.000	0.000
259	I	271	GLY	0	-0.005	-0.008	12.691	0.034	0.034	0.000	0.000	0.000	0.000
260	I	272	LYS	1	0.964	0.968	11.580	0.219	0.219	0.000	0.000	0.000	0.000
261	I	273	PHE	0	-0.026	0.006	12.601	0.072	0.072	0.000	0.000	0.000	0.000
262	I	274	GLU	-1	-0.823	-0.924	8.969	-0.908	-0.908	0.000	0.000	0.000	0.000
263	I	275	ALA	0	0.009	0.018	5.786	0.193	0.193	0.000	0.000	0.000	0.000
264	I	276	ARG	1	0.784	0.880	7.263	0.311	0.311	0.000	0.000	0.000	0.000
265	I	277	PHE	0	0.023	0.006	3.544	-0.521	-0.041	0.016	-0.184	-0.311	-0.001
266	I	278	TYR	0	0.008	-0.018	8.309	0.025	0.025	0.000	0.000	0.000	0.000
267	I	279	HIS	0	0.013	0.003	11.747	0.015	0.015	0.000	0.000	0.000	0.000
268	I	280	LYS	1	0.809	0.897	13.900	-0.117	-0.117	0.000	0.000	0.000	0.000
269	I	281	ILE	0	0.009	0.000	15.963	-0.017	-0.017	0.000	0.000	0.000	0.000
270	I	282	PHE	0	-0.007	-0.023	17.486	-0.008	-0.008	0.000	0.000	0.000	0.000
271	I	283	GLU	-1	-0.790	-0.877	17.370	-0.035	-0.035	0.000	0.000	0.000	0.000
272	I	284	GLU	-1	-0.851	-0.888	16.173	-0.013	-0.013	0.000	0.000	0.000	0.000
273	I	285	GLU	-1	-0.798	-0.897	11.702	-0.423	-0.423	0.000	0.000	0.000	0.000
274	I	286	ILE	0	-0.042	-0.027	9.387	0.026	0.026	0.000	0.000	0.000	0.000
275	I	287	GLY	0	-0.010	-0.009	7.660	0.091	0.091	0.000	0.000	0.000	0.000
276	I	288	ARG	1	0.717	0.844	7.300	0.480	0.480	0.000	0.000	0.000	0.000
277	I	289	VAL	0	-0.012	-0.004	2.314	-0.426	-0.829	2.900	-0.543	-1.954	-0.005
278	I	290	GLN	0	-0.066	-0.024	5.033	0.269	0.331	-0.001	-0.003	-0.058	0.000
279	I	291	GLY	0	0.026	0.000	6.766	-0.486	-0.486	0.000	0.000	0.000	0.000
280	I	292	HIS	0	-0.047	-0.007	9.114	-0.016	-0.016	0.000	0.000	0.000	0.000
281	I	293	PHE	0	-0.049	-0.055	11.536	0.052	0.052	0.000	0.000	0.000	0.000
282	I	294	GLY	0	-0.003	0.003	14.986	0.078	0.078	0.000	0.000	0.000	0.000
283	I	295	PRO	0	-0.048	-0.023	14.634	-0.076	-0.076	0.000	0.000	0.000	0.000
284	I	296	LEU	0	0.022	0.034	8.871	0.010	0.010	0.000	0.000	0.000	0.000
285	I	297	ASN	0	-0.079	-0.062	13.482	0.049	0.049	0.000	0.000	0.000	0.000
286	I	298	THR	0	0.006	0.011	14.120	0.048	0.048	0.000	0.000	0.000	0.000
287	I	299	VAL	0	0.021	0.001	8.998	-0.118	-0.118	0.000	0.000	0.000	0.000
288	I	300	ALA	0	0.020	0.030	10.729	0.081	0.081	0.000	0.000	0.000	0.000
289	I	301	ILE	0	-0.007	-0.012	8.196	-0.054	-0.054	0.000	0.000	0.000	0.000
290	I	302	SER	0	0.032	0.026	10.684	-0.001	-0.001	0.000	0.000	0.000	0.000
291	I	303	PRO	0	0.031	0.006	12.778	0.062	0.062	0.000	0.000	0.000	0.000
292	I	304	GLN	0	-0.006	-0.015	13.830	0.017	0.017	0.000	0.000	0.000	0.000
293	I	305	GLY	0	0.001	0.006	10.975	0.042	0.042	0.000	0.000	0.000	0.000
294	I	306	THR	0	-0.019	-0.013	9.261	0.202	0.202	0.000	0.000	0.000	0.000
295	I	307	SER	0	-0.003	0.005	6.822	0.285	0.285	0.000	0.000	0.000	0.000
296	I	308	TYR	0	0.047	0.012	2.231	-1.433	-1.227	1.817	-0.423	-1.600	-0.005
297	I	309	ALA	0	0.005	0.012	6.588	-0.229	-0.229	0.000	0.000	0.000	0.000
298	I	310	SER	0	0.017	-0.015	8.086	-0.053	-0.053	0.000	0.000	0.000	0.000
299	I	311	GLY	0	0.028	0.014	9.679	-0.028	-0.028	0.000	0.000	0.000	0.000
300	I	312	GLY	0	0.025	0.016	12.971	0.014	0.014	0.000	0.000	0.000	0.000
301	I	313	GLU	-1	-0.765	-0.876	14.800	-0.250	-0.250	0.000	0.000	0.000	0.000
302	I	314	ASP	-1	-0.793	-0.896	13.946	-0.649	-0.649	0.000	0.000	0.000	0.000
303	I	315	GLY	0	0.005	0.020	17.491	0.016	0.016	0.000	0.000	0.000	0.000
304	I	316	PHE	0	-0.014	-0.021	13.473	0.006	0.006	0.000	0.000	0.000	0.000
305	I	317	ILE	0	0.056	0.023	11.272	-0.005	-0.005	0.000	0.000	0.000	0.000
306	I	318	ARG	1	0.827	0.933	5.579	2.211	2.211	0.000	0.000	0.000	0.000
307	I	319	LEU	0	0.023	0.025	7.791	0.061	0.061	0.000	0.000	0.000	0.000
308	I	320	HIS	0	-0.021	-0.013	2.913	-2.856	-1.372	0.443	-0.537	-1.390	-0.003
309	I	321	HIS	0	0.016	0.000	3.905	0.888	1.295	0.003	-0.066	-0.345	0.000
310	I	322	PHE	0	-0.014	0.000	2.570	-4.580	-1.377	2.234	-1.849	-3.588	-0.016
311	I	323	GLU	-1	-0.779	-0.876	2.211	-4.558	-3.215	5.822	-3.462	-3.704	-0.028
312	I	324	LYS	1	0.863	0.896	4.618	-0.618	-0.526	-0.001	-0.012	-0.079	0.000
313	I	325	SER	0	0.017	0.002	5.498	0.057	0.057	0.000	0.000	0.000	0.000
314	I	326	TYR	0	0.036	0.026	5.254	-0.359	-0.183	-0.001	-0.021	-0.154	0.000
315	I	327	PHE	0	0.016	-0.001	7.231	-0.322	-0.322	0.000	0.000	0.000	0.000
316	I	328	ASP	-1	-0.845	-0.894	10.147	0.549	0.549	0.000	0.000	0.000	0.000
317	I	329	PHE	0	-0.022	0.007	10.264	-0.116	-0.116	0.000	0.000	0.000	0.000
318	I	330	LYS	1	0.822	0.888	12.080	-0.378	-0.378	0.000	0.000	0.000	0.000
319	I	331	TYR	0	-0.007	-0.038	14.653	0.001	0.001	0.000	0.000	0.000	0.000
320	I	332	ASP	-1	-0.853	-0.928	18.030	0.206	0.206	0.000	0.000	0.000	0.000
321	I	333	VAL	0	0.021	0.007	21.278	-0.002	-0.002	0.000	0.000	0.000	0.000
322	I	334	GLU	-1	-0.798	-0.879	16.620	0.229	0.229	0.000	0.000	0.000	0.000
323	I	335	LYS	1	0.824	0.904	17.588	-0.251	-0.251	0.000	0.000	0.000	0.000
324	I	336	ALA	0	-0.013	-0.005	21.580	-0.005	-0.005	0.000	0.000	0.000	0.000
325	I	337	ALA	0	-0.040	-0.017	23.446	-0.010	-0.010	0.000	0.000	0.000	0.000
326	I	338	GLU	-1	-0.764	-0.868	19.369	0.294	0.294	0.000	0.000	0.000	0.000
327	I	339	ALA	0	-0.035	-0.018	24.074	-0.006	-0.006	0.000	0.000	0.000	0.000
328	I	340	LYS	1	0.900	0.963	26.203	-0.101	-0.101	0.000	0.000	0.000	0.000
329	I	341	GLU	-1	-0.962	-0.965	25.352	0.142	0.142	0.000	0.000	0.000	0.000
330	I	342	HIS	0	-0.082	-0.041	28.711	-0.004	-0.004	0.000	0.000	0.000	0.000

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