FMO DATABASE

FMODB ID: 5251Z

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2721723.533686
FMO2-HF: Nuclear repulsion	2631270.339574
FMO2-HF: Total energy	-90453.194112
FMO2-MP2: Total energy	-90716.640115

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.
-24.372	-20.001	32.618	-15.576	-21.41	-0.084

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 : -0.051 / q_NPA : -0.029

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	-0.008	-0.006	3.658	0.460	2.598	-0.006	-1.006	-1.126	0.002
4	1	19	VAL	0	0.009	0.014	6.096	-0.355	-0.355	0.000	0.000	0.000	0.000
5	1	20	ALA	0	-0.018	-0.013	9.349	0.213	0.213	0.000	0.000	0.000	0.000
6	1	21	ALA	0	0.020	0.009	11.860	-0.106	-0.106	0.000	0.000	0.000	0.000
7	1	22	PHE	0	-0.027	-0.023	14.635	0.040	0.040	0.000	0.000	0.000	0.000
8	1	23	GLU	-1	-0.860	-0.937	18.546	0.301	0.301	0.000	0.000	0.000	0.000
9	1	24	GLY	0	-0.016	-0.015	21.770	-0.016	-0.016	0.000	0.000	0.000	0.000
10	1	25	TRP	0	-0.021	-0.002	24.827	-0.009	-0.009	0.000	0.000	0.000	0.000
11	1	26	ASN	0	-0.083	-0.064	21.259	-0.024	-0.024	0.000	0.000	0.000	0.000
12	1	27	ASP	-1	-0.750	-0.875	21.571	0.265	0.265	0.000	0.000	0.000	0.000
13	1	28	ALA	0	-0.003	0.019	23.307	-0.006	-0.006	0.000	0.000	0.000	0.000
14	1	29	GLY	0	-0.005	-0.018	25.922	0.000	0.000	0.000	0.000	0.000	0.000
15	1	30	ASP	-1	-0.883	-0.945	23.569	0.230	0.230	0.000	0.000	0.000	0.000
16	1	31	ALA	0	0.000	0.014	22.516	0.015	0.015	0.000	0.000	0.000	0.000
17	1	32	ALA	0	-0.022	-0.028	17.842	0.022	0.022	0.000	0.000	0.000	0.000
18	1	33	GLY	0	0.028	0.009	17.399	0.053	0.053	0.000	0.000	0.000	0.000
19	1	34	ASP	-1	-0.865	-0.937	18.038	0.322	0.322	0.000	0.000	0.000	0.000
20	1	35	ALA	0	-0.065	-0.047	16.735	0.019	0.019	0.000	0.000	0.000	0.000
21	1	36	VAL	0	0.003	-0.012	12.256	0.043	0.043	0.000	0.000	0.000	0.000
22	1	37	ALA	0	0.004	0.007	14.310	0.086	0.086	0.000	0.000	0.000	0.000
23	1	38	HIS	0	-0.018	-0.018	16.789	0.024	0.024	0.000	0.000	0.000	0.000
24	1	39	LEU	0	-0.026	0.005	11.042	-0.012	-0.012	0.000	0.000	0.000	0.000
25	1	40	ALA	0	0.005	0.002	12.808	0.041	0.041	0.000	0.000	0.000	0.000
26	1	41	ALA	0	-0.028	-0.003	13.758	-0.014	-0.014	0.000	0.000	0.000	0.000
27	1	42	SER	0	-0.083	-0.059	15.463	-0.041	-0.041	0.000	0.000	0.000	0.000
28	1	43	TRP	0	-0.037	-0.049	10.097	-0.038	-0.038	0.000	0.000	0.000	0.000
29	1	44	GLN	0	-0.064	-0.019	12.772	0.041	0.041	0.000	0.000	0.000	0.000
30	1	45	ALA	0	0.025	0.018	10.492	0.021	0.021	0.000	0.000	0.000	0.000
31	1	46	LEU	0	-0.028	-0.015	8.142	-0.218	-0.218	0.000	0.000	0.000	0.000
32	1	47	PRO	0	-0.030	-0.029	9.077	0.340	0.340	0.000	0.000	0.000	0.000
33	1	48	ILE	0	-0.057	-0.017	5.658	-0.079	-0.079	0.000	0.000	0.000	0.000
34	1	49	VAL	0	0.003	0.002	9.583	-0.199	-0.199	0.000	0.000	0.000	0.000
35	1	50	GLU	-1	-0.932	-0.967	11.378	0.545	0.545	0.000	0.000	0.000	0.000
36	1	51	ILE	0	-0.065	-0.033	13.879	-0.059	-0.059	0.000	0.000	0.000	0.000
37	1	52	ASP	-1	-0.867	-0.955	16.977	0.265	0.265	0.000	0.000	0.000	0.000
38	1	53	ASP	-1	-0.889	-0.932	20.376	0.157	0.157	0.000	0.000	0.000	0.000
39	1	54	GLU	-1	-0.912	-0.954	22.382	0.140	0.140	0.000	0.000	0.000	0.000
40	1	55	ALA	0	-0.118	-0.063	23.978	-0.018	-0.018	0.000	0.000	0.000	0.000
41	1	56	TYR	0	-0.086	-0.080	19.504	-0.032	-0.032	0.000	0.000	0.000	0.000
42	1	57	TYR	0	-0.005	0.000	20.389	0.001	0.001	0.000	0.000	0.000	0.000
43	1	58	ASP	-1	-0.872	-0.925	26.284	0.105	0.105	0.000	0.000	0.000	0.000
44	1	59	TYR	0	0.079	0.011	25.729	-0.003	-0.003	0.000	0.000	0.000	0.000
45	1	60	GLN	0	-0.094	-0.056	30.935	-0.003	-0.003	0.000	0.000	0.000	0.000
46	1	61	VAL	0	-0.071	-0.016	29.449	-0.002	-0.002	0.000	0.000	0.000	0.000
47	1	62	ASN	0	0.025	0.022	25.772	0.003	0.003	0.000	0.000	0.000	0.000
48	1	63	ARG	1	0.913	0.953	28.879	-0.119	-0.119	0.000	0.000	0.000	0.000
49	1	64	PRO	0	0.031	0.020	28.407	0.011	0.011	0.000	0.000	0.000	0.000
50	1	65	VAL	0	-0.021	0.004	27.863	-0.015	-0.015	0.000	0.000	0.000	0.000
51	1	66	ILE	0	-0.014	0.004	29.747	0.004	0.004	0.000	0.000	0.000	0.000
52	1	67	ARG	1	0.928	0.962	29.572	-0.173	-0.173	0.000	0.000	0.000	0.000
53	1	68	GLN	0	-0.021	-0.022	33.121	-0.004	-0.004	0.000	0.000	0.000	0.000
54	1	69	VAL	0	-0.040	-0.021	35.574	0.001	0.001	0.000	0.000	0.000	0.000
55	1	70	ASP	-1	-0.895	-0.945	38.330	0.089	0.089	0.000	0.000	0.000	0.000
56	1	71	GLY	0	-0.025	-0.010	41.806	-0.003	-0.003	0.000	0.000	0.000	0.000
57	1	72	VAL	0	-0.018	0.000	37.876	-0.001	-0.001	0.000	0.000	0.000	0.000
58	1	73	THR	0	-0.011	-0.006	34.742	0.006	0.006	0.000	0.000	0.000	0.000
59	1	74	ARG	1	0.879	0.918	32.150	-0.135	-0.135	0.000	0.000	0.000	0.000
60	1	75	GLU	-1	-0.899	-0.962	25.910	0.232	0.232	0.000	0.000	0.000	0.000
61	1	76	LEU	0	0.011	0.013	28.605	-0.011	-0.011	0.000	0.000	0.000	0.000
62	1	77	GLN	0	0.026	0.030	22.456	0.035	0.035	0.000	0.000	0.000	0.000
63	1	78	TRP	0	0.070	0.025	24.138	-0.024	-0.024	0.000	0.000	0.000	0.000
64	1	79	PRO	0	-0.040	-0.001	23.200	0.025	0.025	0.000	0.000	0.000	0.000
65	1	80	ALA	0	0.059	0.020	19.064	-0.008	-0.008	0.000	0.000	0.000	0.000
66	1	81	MET	0	-0.047	0.003	14.297	-0.021	-0.021	0.000	0.000	0.000	0.000
67	1	82	ARG	1	0.905	0.967	14.555	-0.425	-0.425	0.000	0.000	0.000	0.000
68	1	83	ILE	0	0.015	0.000	8.168	0.094	0.094	0.000	0.000	0.000	0.000
69	1	84	SER	0	-0.005	-0.011	9.230	-0.132	-0.132	0.000	0.000	0.000	0.000
70	1	85	HIS	0	-0.029	-0.022	3.295	-1.222	-0.260	0.367	-0.288	-1.040	0.003
71	1	86	CYS	0	0.039	0.035	6.166	-1.179	-1.179	0.000	0.000	0.000	0.000
72	1	87	ARG	1	0.784	0.878	4.365	1.229	1.378	-0.001	-0.003	-0.145	0.000
73	1	88	PRO	0	0.000	0.021	8.062	-0.153	-0.153	0.000	0.000	0.000	0.000
74	1	89	PRO	0	-0.018	-0.013	11.087	-0.083	-0.083	0.000	0.000	0.000	0.000
75	1	90	GLY	0	-0.037	-0.012	13.755	-0.044	-0.044	0.000	0.000	0.000	0.000
76	1	91	SER	0	-0.003	-0.006	8.539	-0.064	-0.064	0.000	0.000	0.000	0.000
77	1	92	ASP	-1	-0.872	-0.939	7.126	-0.855	-0.855	0.000	0.000	0.000	0.000
78	1	93	ARG	1	0.955	0.998	4.282	-0.538	-0.348	-0.001	-0.016	-0.173	0.000
79	1	94	ASP	-1	-0.788	-0.891	2.140	-7.033	-4.299	4.298	-2.516	-4.516	-0.026
80	1	95	VAL	0	-0.034	-0.026	3.192	-2.350	-0.668	0.230	-1.021	-0.891	-0.009
81	1	96	VAL	0	-0.019	-0.018	2.711	0.048	0.523	1.846	-0.462	-1.859	0.002
82	1	97	LEU	0	-0.017	-0.004	5.109	-1.098	-1.092	-0.001	-0.011	0.006	0.000
83	1	98	MET	0	-0.024	-0.021	7.814	0.008	0.008	0.000	0.000	0.000	0.000
84	1	99	CYS	0	0.023	-0.002	11.417	-0.153	-0.153	0.000	0.000	0.000	0.000
85	1	100	GLY	0	0.059	0.030	15.055	0.021	0.021	0.000	0.000	0.000	0.000
86	1	101	VAL	0	0.019	0.018	18.345	-0.020	-0.020	0.000	0.000	0.000	0.000
87	1	102	GLU	-1	-0.824	-0.923	20.613	0.187	0.187	0.000	0.000	0.000	0.000
88	1	103	PRO	0	0.004	0.020	20.060	-0.020	-0.020	0.000	0.000	0.000	0.000
89	1	104	ASN	0	0.058	0.014	22.951	-0.003	-0.003	0.000	0.000	0.000	0.000
90	1	105	MET	0	-0.072	-0.031	25.054	-0.022	-0.022	0.000	0.000	0.000	0.000
91	1	106	ARG	1	0.958	0.961	23.753	-0.079	-0.079	0.000	0.000	0.000	0.000
92	1	107	TRP	0	0.049	0.034	21.242	0.000	0.000	0.000	0.000	0.000	0.000
93	1	108	ARG	1	0.942	0.959	19.943	-0.032	-0.032	0.000	0.000	0.000	0.000
94	1	109	THR	0	0.036	0.015	19.527	-0.010	-0.010	0.000	0.000	0.000	0.000
95	1	110	PHE	0	0.058	0.044	16.469	0.008	0.008	0.000	0.000	0.000	0.000
96	1	111	CYS	0	-0.045	-0.026	15.499	0.049	0.049	0.000	0.000	0.000	0.000
97	1	112	ASP	-1	-0.902	-0.951	14.408	0.033	0.033	0.000	0.000	0.000	0.000
98	1	113	GLU	-1	-0.874	-0.913	14.587	0.298	0.298	0.000	0.000	0.000	0.000
99	1	114	LEU	0	0.002	-0.007	11.408	0.059	0.059	0.000	0.000	0.000	0.000
100	1	115	LEU	0	-0.002	-0.009	10.031	0.107	0.107	0.000	0.000	0.000	0.000
101	1	116	ALA	0	0.011	0.024	10.136	-0.123	-0.123	0.000	0.000	0.000	0.000
102	1	117	VAL	0	-0.063	-0.029	7.401	-0.034	-0.034	0.000	0.000	0.000	0.000
103	1	118	ILE	0	-0.001	-0.017	5.871	0.393	0.393	0.000	0.000	0.000	0.000
104	1	119	ASP	-1	-0.951	-0.969	5.913	-1.315	-1.315	0.000	0.000	0.000	0.000
105	1	120	LYS	1	0.928	0.947	7.607	0.098	0.098	0.000	0.000	0.000	0.000
106	1	121	LEU	0	-0.070	-0.026	2.809	-2.052	-1.431	2.684	-0.741	-2.563	0.004
107	1	122	ASN	0	-0.082	-0.027	2.437	-6.019	-3.189	1.567	-1.892	-2.504	-0.019
108	1	123	VAL	0	-0.009	0.010	1.759	-7.919	-16.160	21.558	-8.040	-5.278	-0.040
109	1	124	ASP	-1	-0.883	-0.927	2.745	2.793	3.461	0.078	0.438	-1.184	-0.001
110	1	125	THR	0	-0.097	-0.063	4.627	0.486	0.643	-0.001	-0.018	-0.137	0.000
111	1	126	VAL	0	0.023	0.015	6.564	-0.146	-0.146	0.000	0.000	0.000	0.000
112	1	127	VAL	0	-0.025	-0.016	8.917	-0.010	-0.010	0.000	0.000	0.000	0.000
113	1	128	ILE	0	-0.021	-0.009	11.522	0.112	0.112	0.000	0.000	0.000	0.000
114	1	129	LEU	0	-0.019	-0.016	14.130	-0.058	-0.058	0.000	0.000	0.000	0.000
115	1	130	GLY	0	0.078	0.027	16.557	0.023	0.023	0.000	0.000	0.000	0.000
116	1	131	ALA	0	-0.040	-0.020	20.141	-0.011	-0.011	0.000	0.000	0.000	0.000
117	1	132	LEU	0	-0.005	0.005	23.666	0.000	0.000	0.000	0.000	0.000	0.000
118	1	133	LEU	0	0.002	0.007	27.150	-0.001	-0.001	0.000	0.000	0.000	0.000
119	1	134	ALA	0	-0.022	-0.025	30.754	-0.006	-0.006	0.000	0.000	0.000	0.000
120	1	135	ASP	-1	-0.872	-0.933	32.714	0.065	0.065	0.000	0.000	0.000	0.000
121	1	136	THR	0	-0.046	-0.034	31.506	-0.005	-0.005	0.000	0.000	0.000	0.000
122	1	137	PRO	0	0.010	0.012	34.890	0.003	0.003	0.000	0.000	0.000	0.000
123	1	138	HIS	0	0.072	0.070	33.814	0.004	0.004	0.000	0.000	0.000	0.000
124	1	139	THR	0	-0.012	-0.001	34.515	0.003	0.003	0.000	0.000	0.000	0.000
125	1	140	ARG	1	0.860	0.911	34.602	-0.055	-0.055	0.000	0.000	0.000	0.000
126	1	141	PRO	0	-0.058	-0.033	29.760	0.005	0.005	0.000	0.000	0.000	0.000
127	1	142	VAL	0	0.044	0.037	25.643	-0.002	-0.002	0.000	0.000	0.000	0.000
128	1	143	PRO	0	-0.002	0.015	27.273	-0.002	-0.002	0.000	0.000	0.000	0.000
129	1	144	VAL	0	-0.007	-0.001	21.643	0.009	0.009	0.000	0.000	0.000	0.000
130	1	145	SER	0	-0.051	-0.015	24.051	-0.012	-0.012	0.000	0.000	0.000	0.000
131	1	146	GLY	0	0.029	0.005	21.364	0.015	0.015	0.000	0.000	0.000	0.000
132	1	147	ALA	0	0.015	0.020	20.283	-0.012	-0.012	0.000	0.000	0.000	0.000
133	1	148	ALA	0	0.027	0.004	17.472	0.007	0.007	0.000	0.000	0.000	0.000
134	1	149	TYR	0	0.062	0.039	13.675	0.000	0.000	0.000	0.000	0.000	0.000
135	1	150	SER	0	-0.005	-0.002	17.165	-0.003	-0.003	0.000	0.000	0.000	0.000
136	1	151	ALA	0	0.066	0.046	20.030	0.010	0.010	0.000	0.000	0.000	0.000
137	1	152	ALA	0	0.004	0.009	20.387	0.008	0.008	0.000	0.000	0.000	0.000
138	1	153	SER	0	-0.052	-0.047	17.112	0.003	0.003	0.000	0.000	0.000	0.000
139	1	154	ALA	0	0.036	0.009	18.939	0.011	0.011	0.000	0.000	0.000	0.000
140	1	155	ARG	1	0.907	0.972	17.989	0.032	0.032	0.000	0.000	0.000	0.000
141	1	156	GLN	0	-0.052	-0.027	16.826	0.008	0.008	0.000	0.000	0.000	0.000
142	1	157	PHE	0	-0.022	-0.009	19.569	0.008	0.008	0.000	0.000	0.000	0.000
143	1	158	GLY	0	-0.004	0.006	24.347	-0.008	-0.008	0.000	0.000	0.000	0.000
144	1	159	LEU	0	-0.025	-0.015	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
145	1	160	GLN	0	0.017	-0.014	25.358	0.002	0.002	0.000	0.000	0.000	0.000
146	1	161	GLH	0	-0.101	-0.165	24.835	-0.001	-0.001	0.000	0.000	0.000	0.000
147	1	162	THR	0	0.039	0.003	27.023	-0.004	-0.004	0.000	0.000	0.000	0.000
148	1	163	ARG	0	0.066	0.155	23.769	-0.005	-0.005	0.000	0.000	0.000	0.000
149	1	164	TYR	0	-0.007	0.000	28.085	-0.003	-0.003	0.000	0.000	0.000	0.000
150	1	165	GLU	-1	-0.957	-0.980	29.322	0.016	0.016	0.000	0.000	0.000	0.000
151	1	166	GLY	0	-0.009	-0.008	30.629	0.003	0.003	0.000	0.000	0.000	0.000
152	1	167	PRO	0	-0.045	-0.010	29.340	-0.001	-0.001	0.000	0.000	0.000	0.000
153	1	168	THR	0	-0.012	0.004	23.304	0.006	0.006	0.000	0.000	0.000	0.000
154	1	169	GLY	0	0.100	0.052	23.495	0.000	0.000	0.000	0.000	0.000	0.000
155	1	170	ILE	0	-0.042	-0.029	18.032	-0.016	-0.016	0.000	0.000	0.000	0.000
156	1	171	ALA	0	0.047	0.031	17.467	0.000	0.000	0.000	0.000	0.000	0.000
157	1	172	GLY	0	0.017	0.005	17.581	-0.016	-0.016	0.000	0.000	0.000	0.000
158	1	173	VAL	0	-0.020	-0.013	19.438	-0.025	-0.025	0.000	0.000	0.000	0.000
159	1	174	PHE	0	0.076	0.023	10.357	-0.034	-0.034	0.000	0.000	0.000	0.000
160	1	175	GLN	0	-0.040	-0.010	14.823	-0.042	-0.042	0.000	0.000	0.000	0.000
161	1	176	SER	0	0.003	-0.011	15.645	-0.041	-0.041	0.000	0.000	0.000	0.000
162	1	177	ALA	0	-0.035	-0.024	15.675	-0.026	-0.026	0.000	0.000	0.000	0.000
163	1	178	CYS	0	-0.043	-0.003	11.626	-0.034	-0.034	0.000	0.000	0.000	0.000
164	1	179	VAL	0	0.009	0.002	13.473	-0.065	-0.065	0.000	0.000	0.000	0.000
165	1	180	GLY	0	-0.052	-0.023	15.495	-0.021	-0.021	0.000	0.000	0.000	0.000
166	1	181	ALA	0	-0.030	-0.008	12.888	-0.007	-0.007	0.000	0.000	0.000	0.000
167	1	182	GLY	0	-0.045	-0.014	13.172	-0.059	-0.059	0.000	0.000	0.000	0.000
168	1	183	ILE	0	-0.003	0.002	7.782	-0.039	-0.039	0.000	0.000	0.000	0.000
169	1	184	PRO	0	-0.053	-0.025	8.958	0.130	0.130	0.000	0.000	0.000	0.000
170	1	185	ALA	0	0.058	0.018	10.325	-0.048	-0.048	0.000	0.000	0.000	0.000
171	1	186	VAL	0	-0.068	-0.035	12.790	0.017	0.017	0.000	0.000	0.000	0.000
172	1	187	THR	0	-0.054	-0.006	14.518	0.032	0.032	0.000	0.000	0.000	0.000
173	1	188	PHE	0	-0.002	-0.014	15.014	-0.027	-0.027	0.000	0.000	0.000	0.000
174	1	189	TRP	0	0.020	0.007	19.191	0.025	0.025	0.000	0.000	0.000	0.000
175	1	190	ALA	0	0.002	0.000	22.251	-0.015	-0.015	0.000	0.000	0.000	0.000
176	1	191	ALA	0	-0.015	-0.013	24.119	0.003	0.003	0.000	0.000	0.000	0.000
177	1	192	VAL	0	0.005	-0.007	26.901	-0.002	-0.002	0.000	0.000	0.000	0.000
178	1	193	PRO	0	-0.006	-0.010	29.498	-0.004	-0.004	0.000	0.000	0.000	0.000
179	1	194	HIS	0	0.010	-0.005	33.316	0.008	0.008	0.000	0.000	0.000	0.000
180	1	195	TYR	0	0.023	-0.019	34.691	0.002	0.002	0.000	0.000	0.000	0.000
181	1	196	VAL	0	-0.084	-0.031	32.970	-0.001	-0.001	0.000	0.000	0.000	0.000
182	1	197	SER	0	0.006	-0.010	31.976	0.005	0.005	0.000	0.000	0.000	0.000
183	1	198	HIS	0	-0.061	-0.030	31.004	0.013	0.013	0.000	0.000	0.000	0.000
184	1	199	PRO	0	0.024	0.002	27.588	-0.005	-0.005	0.000	0.000	0.000	0.000
185	1	200	PRO	0	-0.009	0.038	27.452	0.010	0.010	0.000	0.000	0.000	0.000
186	1	201	ASN	0	0.047	0.013	26.836	-0.007	-0.007	0.000	0.000	0.000	0.000
187	1	202	PRO	0	0.058	0.044	24.866	0.013	0.013	0.000	0.000	0.000	0.000
188	1	203	LYS	1	0.924	0.962	24.653	-0.092	-0.092	0.000	0.000	0.000	0.000
189	1	204	ALA	0	0.019	-0.010	24.198	-0.002	-0.002	0.000	0.000	0.000	0.000
190	1	205	THR	0	0.072	0.051	19.978	0.000	0.000	0.000	0.000	0.000	0.000
191	1	206	ILE	0	-0.021	-0.003	20.098	0.012	0.012	0.000	0.000	0.000	0.000
192	1	207	ALA	0	-0.055	-0.027	20.627	0.002	0.002	0.000	0.000	0.000	0.000
193	1	208	LEU	0	0.004	-0.009	17.868	-0.010	-0.010	0.000	0.000	0.000	0.000
194	1	209	LEU	0	0.009	0.010	15.463	0.005	0.005	0.000	0.000	0.000	0.000
195	1	210	ARG	1	0.934	0.971	16.277	-0.133	-0.133	0.000	0.000	0.000	0.000
196	1	211	ARG	1	0.934	0.984	17.109	-0.110	-0.110	0.000	0.000	0.000	0.000
197	1	212	VAL	0	-0.007	-0.003	11.344	-0.018	-0.018	0.000	0.000	0.000	0.000
198	1	213	GLU	-1	-0.873	-0.930	12.514	0.156	0.156	0.000	0.000	0.000	0.000
199	1	214	ASP	-1	-0.950	-0.972	13.735	0.069	0.069	0.000	0.000	0.000	0.000
200	1	215	VAL	0	-0.110	-0.051	10.642	-0.029	-0.029	0.000	0.000	0.000	0.000
201	1	216	LEU	0	-0.046	-0.034	7.413	-0.046	-0.046	0.000	0.000	0.000	0.000
202	1	217	ASP	-1	-0.968	-0.973	9.551	0.073	0.073	0.000	0.000	0.000	0.000
203	1	218	VAL	0	-0.076	-0.053	8.893	0.004	0.004	0.000	0.000	0.000	0.000
204	1	219	GLU	-1	-0.975	-0.973	12.113	0.153	0.153	0.000	0.000	0.000	0.000
205	1	220	VAL	0	-0.013	-0.015	14.398	0.045	0.045	0.000	0.000	0.000	0.000
206	1	221	PRO	0	-0.007	0.010	15.980	-0.035	-0.035	0.000	0.000	0.000	0.000
207	1	222	LEU	0	0.045	0.007	19.145	0.017	0.017	0.000	0.000	0.000	0.000
208	1	223	ALA	0	-0.019	-0.020	21.361	0.002	0.002	0.000	0.000	0.000	0.000
209	1	224	ASP	-1	-0.901	-0.952	23.702	0.131	0.131	0.000	0.000	0.000	0.000
210	1	225	LEU	0	0.007	0.011	21.195	-0.012	-0.012	0.000	0.000	0.000	0.000
211	1	226	PRO	0	-0.014	-0.019	25.183	-0.010	-0.010	0.000	0.000	0.000	0.000
212	1	227	ALA	0	0.019	0.018	28.134	-0.008	-0.008	0.000	0.000	0.000	0.000
213	1	228	GLN	0	0.028	0.008	26.558	0.000	0.000	0.000	0.000	0.000	0.000
214	1	229	ALA	0	0.007	-0.001	28.094	-0.003	-0.003	0.000	0.000	0.000	0.000
215	1	230	GLU	-1	-0.858	-0.937	30.064	0.077	0.077	0.000	0.000	0.000	0.000
216	1	231	ALA	0	-0.048	-0.020	33.257	-0.006	-0.006	0.000	0.000	0.000	0.000
217	1	232	TRP	0	0.028	0.007	31.752	-0.006	-0.006	0.000	0.000	0.000	0.000
218	1	233	GLU	-1	-0.911	-0.971	33.595	0.077	0.077	0.000	0.000	0.000	0.000
219	1	234	ARG	1	0.832	0.912	35.181	-0.089	-0.089	0.000	0.000	0.000	0.000
220	1	235	GLU	-1	-0.963	-0.995	37.457	0.086	0.086	0.000	0.000	0.000	0.000
221	1	236	ILE	0	0.031	0.033	34.396	0.000	0.000	0.000	0.000	0.000	0.000
222	1	237	THR	0	-0.095	-0.055	38.664	-0.005	-0.005	0.000	0.000	0.000	0.000
223	1	238	GLU	-1	-0.926	-0.955	41.071	0.074	0.074	0.000	0.000	0.000	0.000
224	1	239	THR	0	-0.077	-0.041	41.912	-0.003	-0.003	0.000	0.000	0.000	0.000
225	1	240	ILE	0	-0.032	0.006	43.020	0.000	0.000	0.000	0.000	0.000	0.000
226	1	241	ALA	0	-0.059	-0.032	45.981	-0.003	-0.003	0.000	0.000	0.000	0.000
227	1	242	GLU	-1	-0.999	-0.998	49.659	0.042	0.042	0.000	0.000	0.000	0.000
228	1	243	ASP	-1	-0.911	-0.933	45.710	0.055	0.055	0.000	0.000	0.000	0.000
229	1	244	HIS	0	-0.047	-0.055	44.483	0.000	0.000	0.000	0.000	0.000	0.000
230	1	245	GLU	-1	-0.877	-0.920	41.710	0.056	0.056	0.000	0.000	0.000	0.000
231	1	246	LEU	0	0.024	-0.003	40.501	-0.001	-0.001	0.000	0.000	0.000	0.000
232	1	247	ALA	0	-0.036	-0.023	42.625	0.000	0.000	0.000	0.000	0.000	0.000
233	1	248	GLU	-1	-0.948	-0.974	43.805	0.042	0.042	0.000	0.000	0.000	0.000
234	1	249	TYR	0	0.046	0.028	38.127	0.001	0.001	0.000	0.000	0.000	0.000
235	1	250	VAL	0	-0.126	-0.039	39.566	0.000	0.000	0.000	0.000	0.000	0.000
236	1	251	GLN	0	-0.011	0.007	40.271	0.000	0.000	0.000	0.000	0.000	0.000

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