FMO DATABASE

FMODB ID: YZR82

Calculation Name: 5UN0-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UN0

Chain ID: 1

ChEMBL ID:

UniProt ID: O33260

Base Structure: X-ray

Registration Date: 2023-06-22

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2720287.963712
FMO2-HF: Nuclear repulsion	2629833.083375
FMO2-HF: Total energy	-90454.880337
FMO2-MP2: Total energy	-90718.232375

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(1:16:MET)

Summations of interaction energy for fragment #1(1:16: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.
-31.964	-25.253	34.494	-19.065	-22.14	-0.086

Interaction energy analysis for fragmet #1(1:16:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.012

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	1	18	VAL	0	-0.005	-0.009	3.748	-0.224	3.202	-0.014	-1.811	-1.601	0.008
4	1	19	VAL	0	0.005	0.011	6.196	-0.485	-0.485	0.000	0.000	0.000	0.000
5	1	20	ALA	0	-0.012	-0.006	9.438	0.313	0.313	0.000	0.000	0.000	0.000
6	1	21	ALA	0	0.023	0.011	11.951	-0.145	-0.145	0.000	0.000	0.000	0.000
7	1	22	PHE	0	-0.016	-0.019	14.829	0.065	0.065	0.000	0.000	0.000	0.000
8	1	23	GLU	-1	-0.853	-0.939	18.633	0.322	0.322	0.000	0.000	0.000	0.000
9	1	24	GLY	0	-0.012	-0.015	21.851	-0.023	-0.023	0.000	0.000	0.000	0.000
10	1	25	TRP	0	-0.034	-0.008	24.996	-0.015	-0.015	0.000	0.000	0.000	0.000
11	1	26	ASN	0	-0.075	-0.065	21.347	-0.043	-0.043	0.000	0.000	0.000	0.000
12	1	27	ASP	-1	-0.741	-0.868	21.442	0.183	0.183	0.000	0.000	0.000	0.000
13	1	28	ALA	0	0.000	0.031	23.396	0.005	0.005	0.000	0.000	0.000	0.000
14	1	29	GLY	0	0.006	-0.011	26.005	-0.006	-0.006	0.000	0.000	0.000	0.000
15	1	30	ASP	-1	-0.910	-0.960	23.638	0.204	0.204	0.000	0.000	0.000	0.000
16	1	31	ALA	0	0.025	0.023	22.592	0.018	0.018	0.000	0.000	0.000	0.000
17	1	32	ALA	0	-0.033	-0.031	18.010	0.019	0.019	0.000	0.000	0.000	0.000
18	1	33	GLY	0	0.014	-0.005	17.474	0.054	0.054	0.000	0.000	0.000	0.000
19	1	34	ASP	-1	-0.871	-0.942	18.099	0.338	0.338	0.000	0.000	0.000	0.000
20	1	35	ALA	0	-0.078	-0.041	16.837	0.028	0.028	0.000	0.000	0.000	0.000
21	1	36	VAL	0	0.018	-0.010	12.361	0.051	0.051	0.000	0.000	0.000	0.000
22	1	37	ALA	0	0.005	0.009	14.355	0.127	0.127	0.000	0.000	0.000	0.000
23	1	38	HIS	0	-0.016	-0.022	16.820	0.056	0.056	0.000	0.000	0.000	0.000
24	1	39	LEU	0	-0.030	-0.006	11.158	-0.003	-0.003	0.000	0.000	0.000	0.000
25	1	40	ALA	0	0.010	0.004	12.820	0.084	0.084	0.000	0.000	0.000	0.000
26	1	41	ALA	0	-0.028	-0.004	13.775	0.025	0.025	0.000	0.000	0.000	0.000
27	1	42	SER	0	-0.074	-0.041	15.521	-0.027	-0.027	0.000	0.000	0.000	0.000
28	1	43	TRP	0	-0.040	-0.057	9.879	-0.026	-0.026	0.000	0.000	0.000	0.000
29	1	44	GLN	0	-0.059	-0.015	12.913	0.122	0.122	0.000	0.000	0.000	0.000
30	1	45	ALA	0	-0.002	-0.004	10.592	0.089	0.089	0.000	0.000	0.000	0.000
31	1	46	LEU	0	0.003	-0.005	8.784	-0.296	-0.296	0.000	0.000	0.000	0.000
32	1	47	PRO	0	-0.021	-0.022	9.462	0.429	0.429	0.000	0.000	0.000	0.000
33	1	48	ILE	0	-0.065	-0.019	5.810	-0.024	-0.024	0.000	0.000	0.000	0.000
34	1	49	VAL	0	-0.007	-0.006	9.751	-0.232	-0.232	0.000	0.000	0.000	0.000
35	1	50	GLU	-1	-0.851	-0.913	11.920	0.696	0.696	0.000	0.000	0.000	0.000
36	1	51	ILE	0	-0.056	-0.025	13.744	-0.066	-0.066	0.000	0.000	0.000	0.000
37	1	52	ASP	-1	-0.879	-0.961	17.191	0.362	0.362	0.000	0.000	0.000	0.000
38	1	53	ASP	-1	-0.895	-0.933	20.592	0.233	0.233	0.000	0.000	0.000	0.000
39	1	54	GLU	-1	-0.898	-0.952	22.600	0.191	0.191	0.000	0.000	0.000	0.000
40	1	55	ALA	0	-0.122	-0.062	23.986	-0.031	-0.031	0.000	0.000	0.000	0.000
41	1	56	TYR	0	-0.085	-0.079	19.222	-0.056	-0.056	0.000	0.000	0.000	0.000
42	1	57	TYR	0	-0.007	0.002	20.504	-0.009	-0.009	0.000	0.000	0.000	0.000
43	1	58	ASP	-1	-0.861	-0.920	26.304	0.119	0.119	0.000	0.000	0.000	0.000
44	1	59	TYR	0	0.090	0.015	25.906	-0.007	-0.007	0.000	0.000	0.000	0.000
45	1	60	GLN	0	-0.062	-0.037	31.027	-0.001	-0.001	0.000	0.000	0.000	0.000
46	1	61	VAL	0	-0.066	-0.024	29.526	-0.004	-0.004	0.000	0.000	0.000	0.000
47	1	62	ASN	0	-0.001	0.000	26.000	0.005	0.005	0.000	0.000	0.000	0.000
48	1	63	ARG	1	0.876	0.940	28.915	-0.131	-0.131	0.000	0.000	0.000	0.000
49	1	64	PRO	0	0.032	0.020	28.603	0.013	0.013	0.000	0.000	0.000	0.000
50	1	65	VAL	0	-0.022	0.001	28.507	-0.020	-0.020	0.000	0.000	0.000	0.000
51	1	66	ILE	0	-0.020	-0.005	30.095	0.010	0.010	0.000	0.000	0.000	0.000
52	1	67	ARG	1	0.866	0.916	29.010	-0.271	-0.271	0.000	0.000	0.000	0.000
53	1	68	GLN	0	-0.012	-0.016	33.606	0.000	0.000	0.000	0.000	0.000	0.000
54	1	69	VAL	0	-0.054	-0.024	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
55	1	70	ASP	-1	-0.884	-0.943	38.775	0.140	0.140	0.000	0.000	0.000	0.000
56	1	71	GLY	0	-0.027	-0.010	42.254	-0.003	-0.003	0.000	0.000	0.000	0.000
57	1	72	VAL	0	-0.016	-0.002	38.477	-0.001	-0.001	0.000	0.000	0.000	0.000
58	1	73	THR	0	0.010	0.003	35.007	0.003	0.003	0.000	0.000	0.000	0.000
59	1	74	ARG	1	0.880	0.918	33.356	-0.203	-0.203	0.000	0.000	0.000	0.000
60	1	75	GLU	-1	-0.819	-0.894	26.594	0.336	0.336	0.000	0.000	0.000	0.000
61	1	76	LEU	0	-0.012	-0.001	29.107	-0.020	-0.020	0.000	0.000	0.000	0.000
62	1	77	GLN	0	-0.021	-0.002	23.189	0.041	0.041	0.000	0.000	0.000	0.000
63	1	78	TRP	0	0.076	0.030	24.566	-0.042	-0.042	0.000	0.000	0.000	0.000
64	1	79	PRO	0	-0.032	-0.001	23.392	0.036	0.036	0.000	0.000	0.000	0.000
65	1	80	ALA	0	0.045	0.015	19.350	-0.005	-0.005	0.000	0.000	0.000	0.000
66	1	81	MET	0	-0.051	0.004	14.421	-0.030	-0.030	0.000	0.000	0.000	0.000
67	1	82	ARG	1	0.859	0.937	14.731	-0.501	-0.501	0.000	0.000	0.000	0.000
68	1	83	ILE	0	-0.004	-0.010	8.317	0.059	0.059	0.000	0.000	0.000	0.000
69	1	84	SER	0	-0.002	-0.010	9.635	-0.062	-0.062	0.000	0.000	0.000	0.000
70	1	85	HIS	0	-0.052	-0.053	3.388	-1.823	-0.848	0.382	-0.295	-1.062	0.003
71	1	86	CYS	0	0.025	0.038	6.152	-1.392	-1.392	0.000	0.000	0.000	0.000
72	1	87	ARG	1	0.783	0.855	4.238	-0.225	-0.027	-0.001	-0.011	-0.186	0.000
73	1	88	PRO	0	0.001	0.023	8.029	-0.244	-0.244	0.000	0.000	0.000	0.000
74	1	89	PRO	0	-0.014	-0.012	11.110	-0.067	-0.067	0.000	0.000	0.000	0.000
75	1	90	GLY	0	-0.041	-0.016	13.766	-0.028	-0.028	0.000	0.000	0.000	0.000
76	1	91	SER	0	-0.020	-0.011	8.926	-0.106	-0.106	0.000	0.000	0.000	0.000
77	1	92	ASP	-1	-0.856	-0.913	7.770	0.168	0.168	0.000	0.000	0.000	0.000
78	1	93	ARG	1	0.843	0.920	4.262	0.900	1.064	-0.001	-0.010	-0.153	0.000
79	1	94	ASP	-1	-0.764	-0.848	2.134	-1.859	-0.490	5.532	-2.289	-4.612	-0.015
80	1	95	VAL	0	-0.047	-0.034	3.187	-2.934	-1.265	0.211	-1.003	-0.878	-0.008
81	1	96	VAL	0	-0.029	-0.019	2.707	-0.029	0.789	1.290	-0.418	-1.690	0.002
82	1	97	LEU	0	-0.013	-0.001	5.156	-1.240	-1.245	-0.001	-0.008	0.014	0.000
83	1	98	MET	0	-0.019	-0.019	7.500	0.039	0.039	0.000	0.000	0.000	0.000
84	1	99	CYS	0	0.007	-0.006	11.486	-0.208	-0.208	0.000	0.000	0.000	0.000
85	1	100	GLY	0	0.082	0.040	15.122	0.055	0.055	0.000	0.000	0.000	0.000
86	1	101	VAL	0	0.020	0.019	18.412	-0.046	-0.046	0.000	0.000	0.000	0.000
87	1	102	GLU	-1	-0.806	-0.898	20.642	0.126	0.126	0.000	0.000	0.000	0.000
88	1	103	PRO	0	0.005	0.017	20.080	-0.017	-0.017	0.000	0.000	0.000	0.000
89	1	104	ASN	0	0.047	0.027	22.984	-0.012	-0.012	0.000	0.000	0.000	0.000
90	1	105	MET	0	-0.063	-0.028	25.069	-0.028	-0.028	0.000	0.000	0.000	0.000
91	1	106	ARG	1	0.960	0.965	23.845	-0.095	-0.095	0.000	0.000	0.000	0.000
92	1	107	TRP	0	0.048	0.028	21.281	-0.006	-0.006	0.000	0.000	0.000	0.000
93	1	108	ARG	1	0.943	0.965	19.989	0.031	0.031	0.000	0.000	0.000	0.000
94	1	109	THR	0	0.028	0.017	19.572	-0.020	-0.020	0.000	0.000	0.000	0.000
95	1	110	PHE	0	0.052	0.037	16.893	0.017	0.017	0.000	0.000	0.000	0.000
96	1	111	CYS	0	-0.057	-0.032	15.552	0.050	0.050	0.000	0.000	0.000	0.000
97	1	112	ASP	-1	-0.900	-0.957	14.452	-0.027	-0.027	0.000	0.000	0.000	0.000
98	1	113	GLU	-1	-0.861	-0.912	14.617	0.452	0.452	0.000	0.000	0.000	0.000
99	1	114	LEU	0	0.007	-0.001	11.514	0.097	0.097	0.000	0.000	0.000	0.000
100	1	115	LEU	0	-0.005	-0.013	10.061	0.112	0.112	0.000	0.000	0.000	0.000
101	1	116	ALA	0	0.005	0.020	10.168	-0.112	-0.112	0.000	0.000	0.000	0.000
102	1	117	VAL	0	-0.046	-0.022	7.649	0.082	0.082	0.000	0.000	0.000	0.000
103	1	118	ILE	0	0.007	-0.013	5.898	0.537	0.537	0.000	0.000	0.000	0.000
104	1	119	ASP	-1	-0.892	-0.924	5.936	-0.948	-0.948	0.000	0.000	0.000	0.000
105	1	120	LYS	1	0.805	0.876	7.538	-0.262	-0.262	0.000	0.000	0.000	0.000
106	1	121	LEU	0	-0.023	-0.007	3.130	-1.750	-0.681	1.476	-0.551	-1.995	0.004
107	1	122	ASN	0	-0.086	-0.027	2.428	-5.500	-2.266	1.513	-2.138	-2.609	-0.019
108	1	123	VAL	0	0.004	0.026	1.699	-7.477	-16.624	23.531	-9.343	-5.040	-0.041
109	1	124	ASP	-1	-0.892	-0.937	2.600	-11.064	-8.283	0.577	-1.169	-2.188	-0.020
110	1	125	THR	0	-0.083	-0.060	4.572	1.968	2.128	-0.001	-0.019	-0.140	0.000
111	1	126	VAL	0	0.017	0.017	6.614	0.008	0.008	0.000	0.000	0.000	0.000
112	1	127	VAL	0	-0.018	-0.014	8.996	0.015	0.015	0.000	0.000	0.000	0.000
113	1	128	ILE	0	-0.023	-0.010	11.622	0.189	0.189	0.000	0.000	0.000	0.000
114	1	129	LEU	0	-0.020	-0.013	14.231	-0.066	-0.066	0.000	0.000	0.000	0.000
115	1	130	GLY	0	0.081	0.027	16.651	0.047	0.047	0.000	0.000	0.000	0.000
116	1	131	ALA	0	-0.043	-0.022	20.236	-0.021	-0.021	0.000	0.000	0.000	0.000
117	1	132	LEU	0	-0.002	0.006	23.758	0.007	0.007	0.000	0.000	0.000	0.000
118	1	133	LEU	0	0.004	0.009	27.245	-0.002	-0.002	0.000	0.000	0.000	0.000
119	1	134	ALA	0	-0.015	-0.020	30.847	-0.009	-0.009	0.000	0.000	0.000	0.000
120	1	135	ASP	-1	-0.865	-0.901	32.808	0.004	0.004	0.000	0.000	0.000	0.000
121	1	136	THR	0	-0.028	-0.023	31.512	-0.012	-0.012	0.000	0.000	0.000	0.000
122	1	137	PRO	0	0.003	0.003	34.978	0.007	0.007	0.000	0.000	0.000	0.000
123	1	138	HIS	0	0.071	0.048	33.889	-0.003	-0.003	0.000	0.000	0.000	0.000
124	1	139	THR	0	-0.007	0.005	34.586	0.002	0.002	0.000	0.000	0.000	0.000
125	1	140	ARG	1	0.847	0.907	34.676	0.015	0.015	0.000	0.000	0.000	0.000
126	1	141	PRO	0	-0.044	-0.029	29.746	0.005	0.005	0.000	0.000	0.000	0.000
127	1	142	VAL	0	0.052	0.043	25.561	0.001	0.001	0.000	0.000	0.000	0.000
128	1	143	PRO	0	-0.006	0.012	27.355	-0.015	-0.015	0.000	0.000	0.000	0.000
129	1	144	VAL	0	-0.015	-0.009	21.706	0.008	0.008	0.000	0.000	0.000	0.000
130	1	145	SER	0	-0.057	-0.016	24.155	-0.015	-0.015	0.000	0.000	0.000	0.000
131	1	146	GLY	0	0.044	0.011	21.370	0.011	0.011	0.000	0.000	0.000	0.000
132	1	147	ALA	0	0.008	0.015	20.339	0.002	0.002	0.000	0.000	0.000	0.000
133	1	148	ALA	0	0.036	0.010	17.311	-0.024	-0.024	0.000	0.000	0.000	0.000
134	1	149	TYR	0	0.069	0.037	13.643	0.033	0.033	0.000	0.000	0.000	0.000
135	1	150	SER	0	-0.018	-0.007	17.153	0.037	0.037	0.000	0.000	0.000	0.000
136	1	151	ALA	0	0.061	0.028	19.844	0.005	0.005	0.000	0.000	0.000	0.000
137	1	152	ALA	0	0.000	0.005	19.904	0.018	0.018	0.000	0.000	0.000	0.000
138	1	153	SER	0	-0.051	-0.030	16.557	-0.007	-0.007	0.000	0.000	0.000	0.000
139	1	154	ALA	0	0.041	0.017	18.441	-0.003	-0.003	0.000	0.000	0.000	0.000
140	1	155	ARG	1	0.918	0.973	17.307	0.546	0.546	0.000	0.000	0.000	0.000
141	1	156	GLN	0	-0.044	-0.025	16.604	0.016	0.016	0.000	0.000	0.000	0.000
142	1	157	PHE	0	-0.016	-0.009	19.604	0.030	0.030	0.000	0.000	0.000	0.000
143	1	158	GLY	0	-0.008	0.008	24.279	-0.013	-0.013	0.000	0.000	0.000	0.000
144	1	159	LEU	0	-0.026	-0.009	27.370	0.000	0.000	0.000	0.000	0.000	0.000
145	1	160	GLN	0	0.009	-0.024	25.249	-0.009	-0.009	0.000	0.000	0.000	0.000
146	1	161	GLH	0	-0.048	-0.078	24.684	0.007	0.007	0.000	0.000	0.000	0.000
147	1	162	THR	0	0.054	0.019	27.097	-0.001	-0.001	0.000	0.000	0.000	0.000
148	1	163	ARG	0	-0.038	0.047	23.730	0.008	0.008	0.000	0.000	0.000	0.000
149	1	164	TYR	0	-0.011	-0.001	28.161	-0.015	-0.015	0.000	0.000	0.000	0.000
150	1	165	GLU	-1	-0.952	-0.979	29.401	-0.089	-0.089	0.000	0.000	0.000	0.000
151	1	166	GLY	0	-0.005	-0.002	30.714	0.009	0.009	0.000	0.000	0.000	0.000
152	1	167	PRO	0	-0.048	-0.017	29.412	-0.007	-0.007	0.000	0.000	0.000	0.000
153	1	168	THR	0	0.008	-0.004	23.681	0.002	0.002	0.000	0.000	0.000	0.000
154	1	169	GLY	0	0.094	0.056	23.550	0.013	0.013	0.000	0.000	0.000	0.000
155	1	170	ILE	0	-0.036	-0.035	18.141	-0.031	-0.031	0.000	0.000	0.000	0.000
156	1	171	ALA	0	0.039	0.027	17.528	-0.019	-0.019	0.000	0.000	0.000	0.000
157	1	172	GLY	0	0.016	0.005	17.649	-0.047	-0.047	0.000	0.000	0.000	0.000
158	1	173	VAL	0	-0.026	-0.015	19.633	-0.043	-0.043	0.000	0.000	0.000	0.000
159	1	174	PHE	0	0.078	0.028	10.495	-0.058	-0.058	0.000	0.000	0.000	0.000
160	1	175	GLN	0	-0.031	-0.019	14.881	-0.039	-0.039	0.000	0.000	0.000	0.000
161	1	176	SER	0	0.004	-0.007	15.722	-0.083	-0.083	0.000	0.000	0.000	0.000
162	1	177	ALA	0	-0.056	-0.030	15.775	-0.029	-0.029	0.000	0.000	0.000	0.000
163	1	178	CYS	0	-0.049	-0.011	11.918	-0.032	-0.032	0.000	0.000	0.000	0.000
164	1	179	VAL	0	0.013	0.001	13.547	-0.105	-0.105	0.000	0.000	0.000	0.000
165	1	180	GLY	0	-0.050	-0.019	15.677	-0.026	-0.026	0.000	0.000	0.000	0.000
166	1	181	ALA	0	-0.036	-0.011	13.059	0.016	0.016	0.000	0.000	0.000	0.000
167	1	182	GLY	0	-0.045	-0.015	13.299	-0.058	-0.058	0.000	0.000	0.000	0.000
168	1	183	ILE	0	-0.010	-0.004	8.221	-0.147	-0.147	0.000	0.000	0.000	0.000
169	1	184	PRO	0	-0.054	-0.021	9.094	0.297	0.297	0.000	0.000	0.000	0.000
170	1	185	ALA	0	0.063	0.023	10.471	-0.136	-0.136	0.000	0.000	0.000	0.000
171	1	186	VAL	0	-0.052	-0.023	12.922	0.094	0.094	0.000	0.000	0.000	0.000
172	1	187	THR	0	-0.044	0.000	14.593	0.048	0.048	0.000	0.000	0.000	0.000
173	1	188	PHE	0	0.001	-0.013	15.022	-0.017	-0.017	0.000	0.000	0.000	0.000
174	1	189	TRP	0	0.021	0.002	19.288	0.050	0.050	0.000	0.000	0.000	0.000
175	1	190	ALA	0	0.000	0.002	22.348	-0.018	-0.018	0.000	0.000	0.000	0.000
176	1	191	ALA	0	-0.009	-0.010	24.209	0.012	0.012	0.000	0.000	0.000	0.000
177	1	192	VAL	0	0.009	-0.003	26.880	0.000	0.000	0.000	0.000	0.000	0.000
178	1	193	PRO	0	0.003	-0.004	29.584	-0.003	-0.003	0.000	0.000	0.000	0.000
179	1	194	HIS	0	0.011	-0.002	33.401	0.014	0.014	0.000	0.000	0.000	0.000
180	1	195	TYR	0	0.027	-0.002	34.779	0.005	0.005	0.000	0.000	0.000	0.000
181	1	196	VAL	0	-0.075	-0.027	33.344	0.004	0.004	0.000	0.000	0.000	0.000
182	1	197	SER	0	0.016	-0.005	32.056	0.001	0.001	0.000	0.000	0.000	0.000
183	1	198	HIS	0	-0.064	-0.035	31.081	0.012	0.012	0.000	0.000	0.000	0.000
184	1	199	PRO	0	0.025	0.004	27.595	-0.008	-0.008	0.000	0.000	0.000	0.000
185	1	200	PRO	0	-0.024	0.031	27.516	0.014	0.014	0.000	0.000	0.000	0.000
186	1	201	ASN	0	0.038	0.009	26.799	-0.014	-0.014	0.000	0.000	0.000	0.000
187	1	202	PRO	0	0.054	0.039	24.917	0.009	0.009	0.000	0.000	0.000	0.000
188	1	203	LYS	1	0.813	0.890	24.714	-0.031	-0.031	0.000	0.000	0.000	0.000
189	1	204	ALA	0	0.032	0.001	24.359	-0.014	-0.014	0.000	0.000	0.000	0.000
190	1	205	THR	0	0.063	0.044	20.104	-0.021	-0.021	0.000	0.000	0.000	0.000
191	1	206	ILE	0	-0.023	-0.007	20.163	-0.004	-0.004	0.000	0.000	0.000	0.000
192	1	207	ALA	0	-0.042	-0.019	20.689	-0.017	-0.017	0.000	0.000	0.000	0.000
193	1	208	LEU	0	0.004	-0.014	18.030	-0.040	-0.040	0.000	0.000	0.000	0.000
194	1	209	LEU	0	-0.004	0.006	15.488	-0.033	-0.033	0.000	0.000	0.000	0.000
195	1	210	ARG	1	0.940	0.975	16.336	-0.028	-0.028	0.000	0.000	0.000	0.000
196	1	211	ARG	1	0.815	0.908	17.308	0.141	0.141	0.000	0.000	0.000	0.000
197	1	212	VAL	0	0.007	0.002	11.340	-0.093	-0.093	0.000	0.000	0.000	0.000
198	1	213	GLU	-1	-0.843	-0.913	12.521	-0.133	-0.133	0.000	0.000	0.000	0.000
199	1	214	ASP	-1	-0.882	-0.921	13.734	-0.335	-0.335	0.000	0.000	0.000	0.000
200	1	215	VAL	0	-0.102	-0.047	10.712	-0.088	-0.088	0.000	0.000	0.000	0.000
201	1	216	LEU	0	-0.032	-0.020	7.522	-0.244	-0.244	0.000	0.000	0.000	0.000
202	1	217	ASP	-1	-0.898	-0.940	9.543	-0.654	-0.654	0.000	0.000	0.000	0.000
203	1	218	VAL	0	-0.053	-0.026	8.930	0.009	0.009	0.000	0.000	0.000	0.000
204	1	219	GLU	-1	-0.975	-0.975	12.117	0.050	0.050	0.000	0.000	0.000	0.000
205	1	220	VAL	0	0.000	-0.017	14.496	0.087	0.087	0.000	0.000	0.000	0.000
206	1	221	PRO	0	-0.024	0.006	16.037	-0.037	-0.037	0.000	0.000	0.000	0.000
207	1	222	LEU	0	0.048	0.012	19.159	0.026	0.026	0.000	0.000	0.000	0.000
208	1	223	ALA	0	-0.014	-0.021	21.389	0.012	0.012	0.000	0.000	0.000	0.000
209	1	224	ASP	-1	-0.870	-0.923	23.718	0.127	0.127	0.000	0.000	0.000	0.000
210	1	225	LEU	0	0.030	0.025	21.113	-0.017	-0.017	0.000	0.000	0.000	0.000
211	1	226	PRO	0	-0.006	-0.017	25.269	-0.013	-0.013	0.000	0.000	0.000	0.000
212	1	227	ALA	0	0.007	0.013	28.175	-0.009	-0.009	0.000	0.000	0.000	0.000
213	1	228	GLN	0	-0.023	-0.027	26.650	-0.002	-0.002	0.000	0.000	0.000	0.000
214	1	229	ALA	0	0.009	-0.002	28.097	-0.004	-0.004	0.000	0.000	0.000	0.000
215	1	230	GLU	-1	-0.860	-0.917	30.117	0.040	0.040	0.000	0.000	0.000	0.000
216	1	231	ALA	0	-0.031	-0.018	33.303	-0.005	-0.005	0.000	0.000	0.000	0.000
217	1	232	TRP	0	0.035	0.014	31.451	-0.010	-0.010	0.000	0.000	0.000	0.000
218	1	233	GLU	-1	-0.816	-0.905	33.455	0.022	0.022	0.000	0.000	0.000	0.000
219	1	234	ARG	1	0.745	0.846	35.242	-0.069	-0.069	0.000	0.000	0.000	0.000
220	1	235	GLU	-1	-0.884	-0.941	37.502	0.074	0.074	0.000	0.000	0.000	0.000
221	1	236	ILE	0	0.001	0.022	34.280	0.001	0.001	0.000	0.000	0.000	0.000
222	1	237	THR	0	-0.099	-0.057	38.730	-0.006	-0.006	0.000	0.000	0.000	0.000
223	1	238	GLU	-1	-0.925	-0.952	41.135	0.059	0.059	0.000	0.000	0.000	0.000
224	1	239	THR	0	-0.063	-0.018	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
225	1	240	ILE	0	-0.029	-0.013	43.030	-0.002	-0.002	0.000	0.000	0.000	0.000
226	1	241	ALA	0	-0.044	-0.027	46.051	-0.003	-0.003	0.000	0.000	0.000	0.000
227	1	242	GLU	-1	-1.004	-0.999	49.729	0.020	0.020	0.000	0.000	0.000	0.000
228	1	243	ASP	-1	-0.909	-0.934	45.669	0.028	0.028	0.000	0.000	0.000	0.000
229	1	244	HIS	0	-0.039	-0.055	45.152	-0.001	-0.001	0.000	0.000	0.000	0.000
230	1	245	GLU	-1	-0.882	-0.920	41.811	0.011	0.011	0.000	0.000	0.000	0.000
231	1	246	LEU	0	0.012	-0.008	40.511	-0.004	-0.004	0.000	0.000	0.000	0.000
232	1	247	ALA	0	-0.041	-0.010	42.708	-0.004	-0.004	0.000	0.000	0.000	0.000
233	1	248	GLU	-1	-0.945	-0.974	44.100	-0.009	-0.009	0.000	0.000	0.000	0.000
234	1	249	TYR	0	-0.004	-0.032	37.868	-0.003	-0.003	0.000	0.000	0.000	0.000
235	1	250	VAL	0	-0.102	-0.045	39.653	-0.005	-0.005	0.000	0.000	0.000	0.000
236	1	251	GLN	0	-0.024	0.005	40.353	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:16:MET)