FMO DATABASE

FMODB ID: N961Q

Calculation Name: 1O0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1I7

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3283424.204266
FMO2-HF: Nuclear repulsion	3187515.84328
FMO2-HF: Total energy	-95908.360986
FMO2-MP2: Total energy	-96189.505639

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:6:MET)

Summations of interaction energy for fragment #1(A:6: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.
-15.06	-9.228	1.52	-2.351	-5	0

Interaction energy analysis for fragmet #1(A:6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.008

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	8	ARG	1	0.780	0.852	2.660	0.406	4.535	1.478	-1.595	-4.012	0.005
4	A	9	ILE	0	-0.044	-0.005	4.891	-1.413	-1.300	0.004	-0.025	-0.092	0.000
5	A	10	LYS	1	0.750	0.873	6.700	0.103	0.103	0.000	0.000	0.000	0.000
6	A	11	THR	0	0.006	-0.014	10.357	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.032	-0.004	12.897	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.006	0.009	15.002	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.766	-0.865	8.650	0.569	0.569	0.000	0.000	0.000	0.000
10	A	15	ILE	0	0.040	0.019	13.062	-0.092	-0.092	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.814	-0.890	15.063	0.022	0.022	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.760	0.870	14.876	-0.113	-0.113	0.000	0.000	0.000	0.000
13	A	18	MET	0	0.038	0.028	11.844	0.010	0.010	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.831	0.913	15.488	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.822	0.932	19.062	0.082	0.082	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.001	-0.012	16.741	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.059	0.021	18.516	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.953	0.976	19.640	0.074	0.074	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.042	-0.036	22.254	0.004	0.004	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.049	0.031	19.577	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.007	0.017	22.846	0.005	0.005	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.092	-0.049	25.145	0.009	0.009	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.005	-0.002	25.729	0.007	0.007	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.090	0.043	23.910	0.009	0.009	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.841	0.930	27.768	0.113	0.113	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.837	-0.910	30.672	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.031	0.023	29.603	0.008	0.008	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.988	1.007	32.461	0.113	0.113	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.783	0.874	34.388	0.101	0.101	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.040	-0.019	34.550	0.006	0.006	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.028	0.006	32.403	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	37	VAL	0	0.004	0.002	37.011	0.005	0.005	0.000	0.000	0.000	0.000
33	A	38	PRO	0	0.067	0.017	40.715	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.039	-0.006	42.758	0.004	0.004	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.814	0.923	38.704	0.112	0.112	0.000	0.000	0.000	0.000
36	A	41	THR	0	0.001	-0.026	37.618	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.066	0.028	32.337	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	43	TRP	0	0.028	0.030	31.772	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.836	-0.888	33.773	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.030	0.015	29.717	0.004	0.004	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.692	-0.843	27.474	-0.258	-0.258	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.068	-0.051	29.718	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.015	0.009	31.838	0.004	0.004	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.032	0.015	25.654	0.006	0.006	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.037	-0.020	26.398	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.881	-0.925	28.433	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.033	-0.013	27.272	0.012	0.012	0.000	0.000	0.000	0.000
48	A	53	PHE	0	0.036	0.010	22.446	0.014	0.014	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.995	1.007	25.966	0.132	0.132	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.845	0.915	27.980	0.121	0.121	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.035	-0.009	25.639	0.017	0.017	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.817	0.906	24.884	0.087	0.087	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.004	0.017	19.972	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.915	0.951	18.089	0.285	0.285	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.027	0.020	19.769	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.023	-0.024	15.901	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.055	0.039	17.292	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.788	0.903	19.491	0.246	0.246	0.000	0.000	0.000	0.000
59	A	64	GLY	0	-0.017	-0.015	20.683	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.064	-0.037	12.431	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.053	0.029	17.394	0.005	0.005	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.013	-0.007	18.280	0.035	0.035	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.020	-0.006	20.863	0.057	0.057	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.902	0.950	22.608	0.318	0.318	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.055	-0.019	24.701	0.028	0.028	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.043	-0.047	23.213	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	72	THR	0	-0.043	-0.018	23.137	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	73	CYS	0	0.028	0.058	23.408	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.027	-0.030	25.680	0.012	0.012	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.008	-0.007	26.812	0.001	0.001	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.008	-0.017	29.831	0.006	0.006	0.000	0.000	0.000	0.000
72	A	77	ASN	0	0.012	-0.011	33.242	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.820	-0.905	32.666	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.823	-0.885	30.024	-0.234	-0.234	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.012	-0.022	25.035	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.002	-0.013	22.139	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.020	-0.017	19.626	0.034	0.034	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.059	0.050	24.559	0.010	0.010	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.004	0.005	27.023	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	85	PRO	0	-0.038	-0.011	27.899	0.020	0.020	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.005	-0.015	30.908	0.010	0.010	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.957	0.977	34.051	0.148	0.148	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.893	-0.956	37.457	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	89	LYS	1	0.786	0.886	31.198	0.225	0.225	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.018	-0.010	37.068	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.015	0.020	34.134	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.862	0.909	39.508	0.138	0.138	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.832	-0.936	41.147	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.024	0.008	41.730	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.836	-0.895	37.249	-0.143	-0.143	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.006	0.005	32.902	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.021	-0.017	31.943	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.017	-0.008	27.332	0.007	0.007	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.072	-0.039	26.647	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.818	-0.907	20.979	-0.432	-0.432	0.000	0.000	0.000	0.000
96	A	101	VAL	0	-0.066	-0.045	21.946	0.015	0.015	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.191	0.110	18.042	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	103	ALA	0	-0.131	-0.062	17.810	0.032	0.032	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.008	0.002	13.946	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.012	-0.019	15.949	0.044	0.044	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.053	-0.041	15.794	0.024	0.024	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.015	0.008	12.612	0.040	0.040	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.043	-0.009	10.006	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	109	TYR	0	-0.004	-0.022	10.642	0.058	0.058	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.024	-0.004	13.358	0.049	0.049	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.788	-0.916	15.369	-0.619	-0.619	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.020	-0.005	17.413	0.025	0.025	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.071	0.040	20.703	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.065	-0.026	23.673	0.018	0.018	0.000	0.000	0.000	0.000
110	A	115	THR	0	0.050	0.034	27.287	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.092	-0.078	30.175	0.016	0.016	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.027	0.016	33.666	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.055	-0.016	37.028	0.005	0.005	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.008	0.016	39.541	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.895	-0.936	42.000	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	121	THR	0	-0.026	-0.022	38.985	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.809	-0.860	41.048	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.804	-0.915	41.170	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.881	0.957	35.402	0.122	0.122	0.000	0.000	0.000	0.000
120	A	125	GLY	0	0.056	0.018	37.077	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.782	0.850	36.368	0.078	0.078	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.923	-0.953	35.623	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.023	0.025	31.225	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	VAL	0	0.007	0.003	31.768	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.765	0.877	31.533	0.094	0.094	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.028	0.011	29.867	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.023	-0.016	26.426	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.832	0.906	26.989	0.113	0.113	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.796	-0.893	27.749	-0.104	-0.104	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.004	0.012	24.503	0.006	0.006	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.001	0.021	21.400	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.910	-0.955	23.579	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.777	0.863	25.301	0.120	0.120	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.040	0.005	20.547	0.015	0.015	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.008	-0.015	20.369	0.011	0.011	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.824	0.911	21.490	0.092	0.092	0.000	0.000	0.000	0.000
137	A	142	MET	0	-0.083	-0.014	19.836	0.016	0.016	0.000	0.000	0.000	0.000
138	A	143	ILE	0	0.024	0.021	16.037	0.015	0.015	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.956	0.970	17.517	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.052	-0.025	14.805	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.050	-0.034	14.285	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.011	0.018	15.760	0.003	0.003	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.857	0.913	12.446	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.055	0.021	10.151	0.005	0.005	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.025	0.022	13.700	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.807	-0.914	16.083	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.009	-0.009	16.147	0.013	0.013	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.034	-0.021	16.146	0.005	0.005	0.000	0.000	0.000	0.000
149	A	154	HIS	0	-0.019	-0.011	18.399	0.028	0.028	0.000	0.000	0.000	0.000
150	A	155	CYS	0	0.026	0.022	21.166	0.020	0.020	0.000	0.000	0.000	0.000
151	A	156	ILE	0	-0.018	0.003	19.256	0.013	0.013	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.016	-0.021	22.380	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.858	-0.924	24.121	-0.093	-0.093	0.000	0.000	0.000	0.000
154	A	159	THR	0	0.002	-0.008	26.159	0.014	0.014	0.000	0.000	0.000	0.000
155	A	160	VAL	0	-0.012	-0.004	25.959	0.009	0.009	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.832	-0.915	26.797	-0.172	-0.172	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.114	-0.039	30.010	0.013	0.013	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.036	-0.030	32.011	0.010	0.010	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.007	0.008	33.460	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	PHE	0	-0.040	-0.007	30.766	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	166	ASN	0	-0.008	-0.014	28.303	0.002	0.002	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.017	-0.009	23.055	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	168	ILE	0	0.001	-0.009	22.405	0.006	0.006	0.000	0.000	0.000	0.000
164	A	169	ARG	1	0.854	0.912	20.778	0.235	0.235	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.883	-0.941	19.482	-0.397	-0.397	0.000	0.000	0.000	0.000
166	A	171	TYR	0	0.014	0.011	18.335	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	172	VAL	0	-0.073	-0.036	13.599	0.048	0.048	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.123	0.060	15.106	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.032	-0.020	10.342	-0.253	-0.253	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.052	0.038	8.647	0.300	0.300	0.000	0.000	0.000	0.000
171	A	176	VAL	0	0.011	0.013	9.611	-0.130	-0.130	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.010	-0.038	7.860	0.242	0.242	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.823	0.895	5.821	0.208	0.208	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.843	-0.892	4.644	-3.922	-3.878	-0.001	-0.007	-0.035	0.000
175	A	180	LEU	0	-0.020	-0.011	8.293	0.069	0.069	0.000	0.000	0.000	0.000
176	A	181	HIS	0	0.068	0.048	9.848	0.045	0.045	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.730	-0.825	5.091	-1.349	-1.349	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.859	-0.911	3.390	-8.686	-7.140	0.039	-0.724	-0.861	-0.005
179	A	184	PRO	0	-0.103	-0.074	5.668	0.593	0.593	0.000	0.000	0.000	0.000
180	A	185	GLN	0	0.043	0.004	6.947	0.299	0.299	0.000	0.000	0.000	0.000
181	A	186	ILE	0	-0.081	-0.051	10.100	0.128	0.128	0.000	0.000	0.000	0.000
182	A	187	PRO	0	0.056	0.047	13.133	0.048	0.048	0.000	0.000	0.000	0.000
183	A	188	ASN	0	-0.005	-0.008	16.100	0.043	0.043	0.000	0.000	0.000	0.000
184	A	189	TYR	0	0.031	0.015	18.149	0.051	0.051	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.008	-0.002	18.126	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	191	THR	0	-0.025	0.001	18.302	0.035	0.035	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.065	0.040	18.527	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	193	GLY	0	-0.017	-0.016	18.426	0.009	0.009	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.074	-0.041	15.625	0.015	0.015	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.074	0.035	11.500	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	196	VAL	0	0.013	0.002	6.363	0.177	0.177	0.000	0.000	0.000	0.000
192	A	197	VAL	0	-0.038	-0.006	9.510	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	198	LEU	0	0.024	0.019	9.578	0.057	0.057	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.931	0.940	9.286	-0.509	-0.509	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.902	0.932	11.724	-0.412	-0.412	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.009	-0.008	12.023	0.142	0.142	0.000	0.000	0.000	0.000
197	A	202	MET	0	-0.004	0.044	6.654	0.016	0.016	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.077	-0.052	10.191	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	204	LEU	0	0.000	-0.006	10.071	-0.169	-0.169	0.000	0.000	0.000	0.000
200	A	205	ALA	0	0.050	0.049	13.079	0.129	0.129	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.044	-0.026	15.242	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	207	GLU	-1	-0.756	-0.890	17.309	-0.548	-0.548	0.000	0.000	0.000	0.000
203	A	208	PRO	0	0.007	0.025	19.786	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	209	MET	0	-0.005	0.017	19.260	0.019	0.019	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.032	-0.024	24.100	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	SER	0	0.103	0.030	27.323	0.009	0.009	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.852	-0.908	30.137	-0.132	-0.132	0.000	0.000	0.000	0.000
208	A	213	GLY	0	0.007	-0.003	32.758	0.013	0.013	0.000	0.000	0.000	0.000
209	A	214	ASP	-1	-0.816	-0.892	30.888	-0.198	-0.198	0.000	0.000	0.000	0.000
210	A	215	TRP	0	-0.014	0.001	24.833	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.835	0.907	26.674	0.165	0.165	0.000	0.000	0.000	0.000
212	A	217	VAL	0	0.029	0.009	24.852	0.011	0.011	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.034	-0.012	27.673	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.024	-0.003	25.082	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.841	0.935	28.341	0.226	0.226	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.908	-0.967	30.397	-0.205	-0.205	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.845	-0.878	29.536	-0.269	-0.269	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.027	-0.020	27.679	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	TRP	0	-0.082	-0.057	20.364	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.042	-0.050	25.392	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	226	ALA	0	0.019	0.033	25.382	0.012	0.012	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.009	-0.003	27.511	0.010	0.010	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.062	0.012	29.688	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	229	VAL	0	-0.104	-0.063	30.532	0.009	0.009	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.835	-0.932	32.978	-0.146	-0.146	0.000	0.000	0.000	0.000
226	A	231	GLY	0	-0.027	0.022	34.498	0.011	0.011	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.053	-0.009	32.819	0.004	0.004	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.777	0.822	33.469	0.119	0.119	0.000	0.000	0.000	0.000
229	A	234	CYS	0	-0.050	-0.005	28.405	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	235	ALA	0	-0.016	0.005	29.044	0.007	0.007	0.000	0.000	0.000	0.000
231	A	236	HIS	0	-0.033	-0.036	20.986	0.024	0.024	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.029	-0.012	24.493	0.027	0.027	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.820	-0.921	17.371	-0.539	-0.539	0.000	0.000	0.000	0.000
234	A	239	HIS	0	0.017	0.017	19.973	0.029	0.029	0.000	0.000	0.000	0.000
235	A	240	THR	0	0.043	0.021	14.451	-0.057	-0.057	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.045	-0.030	15.417	0.076	0.076	0.000	0.000	0.000	0.000
237	A	242	LEU	0	0.013	0.012	14.228	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	243	ILE	0	0.006	0.014	12.569	0.004	0.004	0.000	0.000	0.000	0.000
239	A	244	THR	0	-0.014	-0.024	15.798	0.084	0.084	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.844	-0.933	17.818	0.321	0.321	0.000	0.000	0.000	0.000
241	A	246	ASN	0	-0.005	-0.020	19.488	0.007	0.007	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.031	0.028	20.086	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.019	0.023	18.576	0.021	0.021	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.838	-0.892	19.401	0.032	0.032	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.012	0.007	19.332	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.009	-0.016	15.315	0.033	0.033	0.000	0.000	0.000	0.000
247	A	252	THR	0	-0.043	-0.006	18.766	0.002	0.002	0.000	0.000	0.000	0.000
248	A	253	LYS	1	0.868	0.912	21.173	0.055	0.055	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.870	-0.925	24.531	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:MET)