FMO DATABASE

FMODB ID: K95N3

Calculation Name: 1NY7-2-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NY7

Chain ID: 2

ChEMBL ID:

UniProt ID: P03599

Base Structure: X-ray

Registration Date: 2023-09-20

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	369
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5799366.02149
FMO2-HF: Nuclear repulsion	5653267.71995
FMO2-HF: Total energy	-146098.30154
FMO2-MP2: Total energy	-146514.227724

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(2:1:MET)

Summations of interaction energy for fragment #1(2:1: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.
-0.443	1.596	0.009	-1.053	-0.995	0.003

Interaction energy analysis for fragmet #1(2:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.003

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	2	3	GLN	0	-0.010	-0.020	3.527	-1.340	0.699	0.009	-1.053	-0.995	0.003
4	2	4	ASN	0	0.029	0.012	6.071	0.637	0.637	0.000	0.000	0.000	0.000
5	2	5	LEU	0	0.040	0.003	8.906	0.185	0.185	0.000	0.000	0.000	0.000
6	2	6	PHE	0	-0.017	-0.002	11.191	0.163	0.163	0.000	0.000	0.000	0.000
7	2	7	ALA	0	-0.031	-0.011	11.638	0.123	0.123	0.000	0.000	0.000	0.000
8	2	8	LEU	0	-0.012	0.010	8.820	0.041	0.041	0.000	0.000	0.000	0.000
9	2	9	SER	0	-0.007	0.003	12.848	0.082	0.082	0.000	0.000	0.000	0.000
10	2	10	LEU	0	-0.044	-0.040	13.864	0.046	0.046	0.000	0.000	0.000	0.000
11	2	11	ASP	-1	-0.945	-0.964	17.201	-0.401	-0.401	0.000	0.000	0.000	0.000
12	2	12	ASP	-1	-0.894	-0.914	20.316	-0.343	-0.343	0.000	0.000	0.000	0.000
13	2	13	THR	0	-0.001	-0.009	21.790	0.026	0.026	0.000	0.000	0.000	0.000
14	2	14	SER	0	-0.100	-0.058	24.681	0.038	0.038	0.000	0.000	0.000	0.000
15	2	15	SER	0	0.028	0.005	27.055	0.007	0.007	0.000	0.000	0.000	0.000
16	2	16	VAL	0	-0.006	-0.003	28.658	-0.002	-0.002	0.000	0.000	0.000	0.000
17	2	17	ARG	1	0.892	0.931	28.148	0.202	0.202	0.000	0.000	0.000	0.000
18	2	18	GLY	0	0.033	0.014	28.733	-0.014	-0.014	0.000	0.000	0.000	0.000
19	2	19	SER	0	-0.025	-0.035	30.331	0.014	0.014	0.000	0.000	0.000	0.000
20	2	20	LEU	0	0.010	-0.019	32.936	-0.005	-0.005	0.000	0.000	0.000	0.000
21	2	21	LEU	0	-0.023	-0.003	31.872	0.003	0.003	0.000	0.000	0.000	0.000
22	2	22	ASP	-1	-0.809	-0.872	28.925	-0.146	-0.146	0.000	0.000	0.000	0.000
23	2	23	THR	0	-0.024	-0.028	30.724	-0.014	-0.014	0.000	0.000	0.000	0.000
24	2	24	LYS	1	0.845	0.921	32.639	0.103	0.103	0.000	0.000	0.000	0.000
25	2	25	PHE	0	0.016	0.011	33.463	-0.006	-0.006	0.000	0.000	0.000	0.000
26	2	26	ALA	0	0.037	0.029	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
27	2	27	GLN	0	-0.045	-0.023	38.113	0.007	0.007	0.000	0.000	0.000	0.000
28	2	28	THR	0	0.083	0.045	40.954	-0.001	-0.001	0.000	0.000	0.000	0.000
29	2	29	ARG	1	0.922	0.961	44.359	0.056	0.056	0.000	0.000	0.000	0.000
30	2	30	VAL	0	0.030	0.036	47.443	0.000	0.000	0.000	0.000	0.000	0.000
31	2	31	LEU	0	-0.015	-0.011	50.938	0.002	0.002	0.000	0.000	0.000	0.000
32	2	32	LEU	0	0.015	-0.003	54.120	-0.001	-0.001	0.000	0.000	0.000	0.000
33	2	33	SER	0	0.070	0.023	57.175	0.002	0.002	0.000	0.000	0.000	0.000
34	2	34	LYS	1	0.885	0.929	59.828	0.031	0.031	0.000	0.000	0.000	0.000
35	2	35	ALA	0	-0.025	-0.016	62.706	0.001	0.001	0.000	0.000	0.000	0.000
36	2	36	MET	0	-0.037	0.015	59.381	-0.001	-0.001	0.000	0.000	0.000	0.000
37	2	37	ALA	0	0.035	-0.003	63.228	0.001	0.001	0.000	0.000	0.000	0.000
38	2	38	GLY	0	-0.032	-0.032	64.170	0.001	0.001	0.000	0.000	0.000	0.000
39	2	39	GLY	0	-0.015	0.000	63.128	0.001	0.001	0.000	0.000	0.000	0.000
40	2	40	ASP	-1	-0.858	-0.924	60.640	-0.044	-0.044	0.000	0.000	0.000	0.000
41	2	41	VAL	0	0.012	-0.001	55.839	-0.001	-0.001	0.000	0.000	0.000	0.000
42	2	42	LEU	0	-0.035	-0.010	55.023	0.000	0.000	0.000	0.000	0.000	0.000
43	2	43	LEU	0	-0.002	-0.011	47.921	0.000	0.000	0.000	0.000	0.000	0.000
44	2	44	ASP	-1	-0.793	-0.862	51.902	-0.071	-0.071	0.000	0.000	0.000	0.000
45	2	45	GLU	-1	-0.876	-0.933	46.019	-0.085	-0.085	0.000	0.000	0.000	0.000
46	2	46	TYR	0	-0.005	-0.001	45.497	0.002	0.002	0.000	0.000	0.000	0.000
47	2	47	LEU	0	-0.003	-0.015	41.704	-0.001	-0.001	0.000	0.000	0.000	0.000
48	2	48	TYR	0	-0.010	-0.009	36.570	-0.002	-0.002	0.000	0.000	0.000	0.000
49	2	49	ASP	-1	-0.813	-0.918	40.346	-0.105	-0.105	0.000	0.000	0.000	0.000
50	2	50	VAL	0	-0.005	0.009	41.427	0.001	0.001	0.000	0.000	0.000	0.000
51	2	51	VAL	0	-0.047	-0.035	35.663	0.001	0.001	0.000	0.000	0.000	0.000
52	2	52	ASN	0	-0.050	-0.022	36.977	-0.009	-0.009	0.000	0.000	0.000	0.000
53	2	53	GLY	0	-0.025	-0.003	37.187	-0.003	-0.003	0.000	0.000	0.000	0.000
54	2	54	GLN	0	-0.082	-0.041	35.540	0.007	0.007	0.000	0.000	0.000	0.000
55	2	55	ASP	-1	-0.900	-0.949	30.140	-0.149	-0.149	0.000	0.000	0.000	0.000
56	2	56	PHE	0	-0.018	-0.012	32.233	0.009	0.009	0.000	0.000	0.000	0.000
57	2	57	ARG	1	0.883	0.932	28.456	0.120	0.120	0.000	0.000	0.000	0.000
58	2	58	ALA	0	0.040	0.032	28.421	-0.018	-0.018	0.000	0.000	0.000	0.000
59	2	59	THR	0	-0.046	-0.034	30.598	-0.002	-0.002	0.000	0.000	0.000	0.000
60	2	60	VAL	0	0.029	0.008	25.903	-0.001	-0.001	0.000	0.000	0.000	0.000
61	2	61	ALA	0	0.038	0.022	27.475	-0.010	-0.010	0.000	0.000	0.000	0.000
62	2	62	PHE	0	0.020	0.005	28.578	-0.005	-0.005	0.000	0.000	0.000	0.000
63	2	63	LEU	0	-0.007	-0.011	31.151	0.000	0.000	0.000	0.000	0.000	0.000
64	2	64	ARG	1	0.851	0.926	27.119	0.230	0.230	0.000	0.000	0.000	0.000
65	2	65	THR	0	0.004	0.013	28.107	-0.020	-0.020	0.000	0.000	0.000	0.000
66	2	66	HIS	0	0.011	-0.001	26.794	0.037	0.037	0.000	0.000	0.000	0.000
67	2	67	VAL	0	0.002	0.000	30.683	0.016	0.016	0.000	0.000	0.000	0.000
68	2	68	ILE	0	-0.026	0.002	31.836	-0.006	-0.006	0.000	0.000	0.000	0.000
69	2	69	THR	0	0.010	-0.017	33.510	0.007	0.007	0.000	0.000	0.000	0.000
70	2	70	GLY	0	0.011	0.025	34.941	0.009	0.009	0.000	0.000	0.000	0.000
71	2	71	LYS	1	0.846	0.914	36.559	0.097	0.097	0.000	0.000	0.000	0.000
72	2	72	ILE	0	-0.004	0.013	38.949	-0.003	-0.003	0.000	0.000	0.000	0.000
73	2	73	LYS	1	0.876	0.934	40.247	0.092	0.092	0.000	0.000	0.000	0.000
74	2	74	VAL	0	0.004	0.005	41.509	-0.003	-0.003	0.000	0.000	0.000	0.000
75	2	75	THR	0	-0.038	-0.034	44.239	0.001	0.001	0.000	0.000	0.000	0.000
76	2	76	ALA	0	0.025	0.017	45.881	-0.002	-0.002	0.000	0.000	0.000	0.000
77	2	77	THR	0	-0.011	-0.015	47.284	0.002	0.002	0.000	0.000	0.000	0.000
78	2	78	THR	0	-0.013	-0.023	49.764	0.001	0.001	0.000	0.000	0.000	0.000
79	2	79	ASN	0	-0.005	-0.002	53.118	-0.001	-0.001	0.000	0.000	0.000	0.000
80	2	80	ILE	0	-0.037	0.008	56.300	0.001	0.001	0.000	0.000	0.000	0.000
81	2	81	SER	0	0.014	-0.006	59.890	0.000	0.000	0.000	0.000	0.000	0.000
82	2	82	ASP	-1	-0.767	-0.859	62.725	-0.027	-0.027	0.000	0.000	0.000	0.000
83	2	83	ASN	0	0.002	-0.010	64.833	-0.001	-0.001	0.000	0.000	0.000	0.000
84	2	84	SER	0	-0.046	-0.046	64.285	0.000	0.000	0.000	0.000	0.000	0.000
85	2	85	GLY	0	0.044	0.002	63.127	0.000	0.000	0.000	0.000	0.000	0.000
86	2	86	CYS	0	-0.054	0.004	60.997	0.000	0.000	0.000	0.000	0.000	0.000
87	2	87	CYS	0	-0.090	-0.038	60.179	-0.001	-0.001	0.000	0.000	0.000	0.000
88	2	88	LEU	0	0.045	0.039	55.411	0.000	0.000	0.000	0.000	0.000	0.000
89	2	89	MET	0	-0.002	-0.005	55.499	0.000	0.000	0.000	0.000	0.000	0.000
90	2	90	LEU	0	-0.017	0.016	48.250	0.000	0.000	0.000	0.000	0.000	0.000
91	2	91	ALA	0	0.021	-0.009	52.060	0.000	0.000	0.000	0.000	0.000	0.000
92	2	92	ILE	0	0.010	0.014	46.574	-0.002	-0.002	0.000	0.000	0.000	0.000
93	2	93	ASN	0	-0.064	-0.040	49.809	0.004	0.004	0.000	0.000	0.000	0.000
94	2	94	SER	0	0.013	-0.029	48.521	-0.004	-0.004	0.000	0.000	0.000	0.000
95	2	95	GLY	0	0.021	0.027	48.905	-0.004	-0.004	0.000	0.000	0.000	0.000
96	2	96	VAL	0	-0.031	-0.003	51.093	0.004	0.004	0.000	0.000	0.000	0.000
97	2	97	ARG	1	0.959	0.969	53.925	0.065	0.065	0.000	0.000	0.000	0.000
98	2	98	GLY	0	0.015	0.015	56.743	0.002	0.002	0.000	0.000	0.000	0.000
99	2	99	LYS	1	0.961	0.982	58.221	0.053	0.053	0.000	0.000	0.000	0.000
100	2	100	TYR	0	-0.046	-0.052	54.608	0.002	0.002	0.000	0.000	0.000	0.000
101	2	101	SER	0	0.003	0.003	59.799	0.001	0.001	0.000	0.000	0.000	0.000
102	2	102	THR	0	0.029	-0.001	57.368	-0.001	-0.001	0.000	0.000	0.000	0.000
103	2	103	ASP	-1	-0.848	-0.920	59.709	-0.049	-0.049	0.000	0.000	0.000	0.000
104	2	104	VAL	0	0.044	0.013	60.438	-0.002	-0.002	0.000	0.000	0.000	0.000
105	2	105	TYR	0	-0.036	-0.026	60.484	-0.002	-0.002	0.000	0.000	0.000	0.000
106	2	106	THR	0	-0.044	-0.014	59.063	-0.001	-0.001	0.000	0.000	0.000	0.000
107	2	107	ILE	0	0.031	0.019	55.709	-0.002	-0.002	0.000	0.000	0.000	0.000
108	2	108	CYS	0	-0.041	-0.028	55.646	-0.002	-0.002	0.000	0.000	0.000	0.000
109	2	109	SER	0	-0.049	-0.018	56.645	-0.002	-0.002	0.000	0.000	0.000	0.000
110	2	110	GLN	0	0.029	0.028	49.121	0.000	0.000	0.000	0.000	0.000	0.000
111	2	111	ASP	-1	-0.810	-0.904	48.490	-0.087	-0.087	0.000	0.000	0.000	0.000
112	2	112	SER	0	-0.049	-0.030	51.180	0.001	0.001	0.000	0.000	0.000	0.000
113	2	113	MET	0	-0.016	0.021	49.489	0.000	0.000	0.000	0.000	0.000	0.000
114	2	114	THR	0	-0.021	-0.023	53.068	0.001	0.001	0.000	0.000	0.000	0.000
115	2	115	TRP	0	0.030	0.015	52.614	-0.001	-0.001	0.000	0.000	0.000	0.000
116	2	116	ASN	0	0.077	0.031	57.432	0.001	0.001	0.000	0.000	0.000	0.000
117	2	117	PRO	0	0.007	-0.006	56.842	0.001	0.001	0.000	0.000	0.000	0.000
118	2	118	GLY	0	0.048	0.036	58.379	0.001	0.001	0.000	0.000	0.000	0.000
119	2	119	CYS	0	-0.083	-0.019	60.338	0.001	0.001	0.000	0.000	0.000	0.000
120	2	120	LYS	1	0.799	0.902	55.209	0.042	0.042	0.000	0.000	0.000	0.000
121	2	121	LYS	1	0.943	0.967	52.647	0.037	0.037	0.000	0.000	0.000	0.000
122	2	122	ASN	0	-0.054	-0.033	49.338	-0.003	-0.003	0.000	0.000	0.000	0.000
123	2	123	PHE	0	0.043	0.027	50.569	0.002	0.002	0.000	0.000	0.000	0.000
124	2	124	SER	0	-0.001	0.003	46.095	-0.004	-0.004	0.000	0.000	0.000	0.000
125	2	125	PHE	0	0.019	0.011	46.739	0.002	0.002	0.000	0.000	0.000	0.000
126	2	126	THR	0	-0.013	-0.037	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
127	2	127	PHE	0	-0.009	-0.003	43.821	0.003	0.003	0.000	0.000	0.000	0.000
128	2	128	ASN	0	0.051	0.006	42.936	-0.010	-0.010	0.000	0.000	0.000	0.000
129	2	129	PRO	0	-0.030	-0.006	40.835	0.004	0.004	0.000	0.000	0.000	0.000
130	2	130	ASN	0	0.006	-0.012	41.239	0.006	0.006	0.000	0.000	0.000	0.000
131	2	131	PRO	0	0.041	0.022	44.105	-0.001	-0.001	0.000	0.000	0.000	0.000
132	2	132	CYS	0	-0.030	-0.012	46.056	0.005	0.005	0.000	0.000	0.000	0.000
133	2	133	GLY	0	-0.007	-0.009	42.897	-0.001	-0.001	0.000	0.000	0.000	0.000
134	2	134	ASP	-1	-0.838	-0.898	39.344	-0.142	-0.142	0.000	0.000	0.000	0.000
135	2	135	SER	0	-0.042	-0.034	36.427	-0.007	-0.007	0.000	0.000	0.000	0.000
136	2	136	TRP	0	-0.030	-0.025	36.863	0.007	0.007	0.000	0.000	0.000	0.000
137	2	137	SER	0	0.071	0.034	34.230	-0.007	-0.007	0.000	0.000	0.000	0.000
138	2	138	ALA	0	0.055	0.025	34.847	0.011	0.011	0.000	0.000	0.000	0.000
139	2	139	GLU	-1	-0.774	-0.886	35.212	-0.156	-0.156	0.000	0.000	0.000	0.000
140	2	140	MET	0	-0.016	0.002	37.200	0.008	0.008	0.000	0.000	0.000	0.000
141	2	141	ILE	0	0.015	0.019	39.514	0.009	0.009	0.000	0.000	0.000	0.000
142	2	142	SER	0	-0.037	0.005	39.723	0.010	0.010	0.000	0.000	0.000	0.000
143	2	143	ARG	1	0.816	0.887	37.727	0.157	0.157	0.000	0.000	0.000	0.000
144	2	144	SER	0	-0.053	-0.054	43.021	0.007	0.007	0.000	0.000	0.000	0.000
145	2	145	ARG	1	0.901	0.964	44.917	0.104	0.104	0.000	0.000	0.000	0.000
146	2	146	VAL	0	0.036	0.031	44.814	0.006	0.006	0.000	0.000	0.000	0.000
147	2	147	ARG	1	0.808	0.899	46.645	0.078	0.078	0.000	0.000	0.000	0.000
148	2	148	MET	0	-0.039	-0.006	46.205	0.000	0.000	0.000	0.000	0.000	0.000
149	2	149	THR	0	0.006	-0.018	48.910	0.001	0.001	0.000	0.000	0.000	0.000
150	2	150	VAL	0	-0.030	-0.022	50.694	0.000	0.000	0.000	0.000	0.000	0.000
151	2	151	ILE	0	-0.006	-0.003	53.803	0.001	0.001	0.000	0.000	0.000	0.000
152	2	152	CYS	0	-0.015	0.015	57.573	0.001	0.001	0.000	0.000	0.000	0.000
153	2	153	VAL	0	0.007	-0.007	59.650	0.000	0.000	0.000	0.000	0.000	0.000
154	2	154	SER	0	0.006	-0.018	62.302	0.002	0.002	0.000	0.000	0.000	0.000
155	2	155	GLY	0	0.049	0.031	63.660	-0.001	-0.001	0.000	0.000	0.000	0.000
156	2	156	TRP	0	-0.083	-0.057	58.871	0.000	0.000	0.000	0.000	0.000	0.000
157	2	157	THR	0	-0.018	-0.005	65.443	0.001	0.001	0.000	0.000	0.000	0.000
158	2	158	LEU	0	0.022	0.015	67.146	0.001	0.001	0.000	0.000	0.000	0.000
159	2	159	SER	0	-0.011	0.010	65.505	-0.001	-0.001	0.000	0.000	0.000	0.000
160	2	160	PRO	0	-0.013	0.019	61.080	0.001	0.001	0.000	0.000	0.000	0.000
161	2	161	THR	0	0.019	-0.011	62.846	0.000	0.000	0.000	0.000	0.000	0.000
162	2	162	THR	0	-0.047	-0.022	58.014	0.001	0.001	0.000	0.000	0.000	0.000
163	2	163	ASP	-1	-0.833	-0.900	57.994	-0.036	-0.036	0.000	0.000	0.000	0.000
164	2	164	VAL	0	0.044	0.034	55.672	0.000	0.000	0.000	0.000	0.000	0.000
165	2	165	ILE	0	-0.004	-0.012	49.862	-0.002	-0.002	0.000	0.000	0.000	0.000
166	2	166	ALA	0	0.005	0.014	51.296	0.001	0.001	0.000	0.000	0.000	0.000
167	2	167	LYS	1	0.808	0.903	41.560	0.071	0.071	0.000	0.000	0.000	0.000
168	2	168	LEU	0	0.016	0.000	45.498	0.001	0.001	0.000	0.000	0.000	0.000
169	2	169	ASP	-1	-0.792	-0.875	40.503	-0.085	-0.085	0.000	0.000	0.000	0.000
170	2	170	TRP	0	0.037	0.019	39.933	0.000	0.000	0.000	0.000	0.000	0.000
171	2	171	SER	0	-0.028	-0.036	36.844	-0.003	-0.003	0.000	0.000	0.000	0.000
172	2	172	ILE	0	0.033	0.044	34.213	0.005	0.005	0.000	0.000	0.000	0.000
173	2	173	VAL	0	-0.001	0.011	35.611	-0.001	-0.001	0.000	0.000	0.000	0.000
174	2	174	ASN	0	0.029	0.007	33.229	-0.012	-0.012	0.000	0.000	0.000	0.000
175	2	175	GLU	-1	-0.803	-0.858	36.222	-0.095	-0.095	0.000	0.000	0.000	0.000
176	2	176	LYS	1	0.825	0.906	38.849	0.098	0.098	0.000	0.000	0.000	0.000
177	2	177	CYS	0	-0.045	-0.009	39.222	0.008	0.008	0.000	0.000	0.000	0.000
178	2	178	GLU	-1	-0.794	-0.895	41.694	-0.103	-0.103	0.000	0.000	0.000	0.000
179	2	179	PRO	0	0.009	0.022	44.884	0.001	0.001	0.000	0.000	0.000	0.000
180	2	180	THR	0	-0.086	-0.058	47.203	0.004	0.004	0.000	0.000	0.000	0.000
181	2	181	ILE	0	-0.001	0.009	48.550	0.002	0.002	0.000	0.000	0.000	0.000
182	2	182	TYR	0	-0.019	-0.029	52.399	0.001	0.001	0.000	0.000	0.000	0.000
183	2	183	HIS	0	0.020	-0.005	56.226	-0.001	-0.001	0.000	0.000	0.000	0.000
184	2	184	LEU	0	0.019	0.008	58.397	0.002	0.002	0.000	0.000	0.000	0.000
185	2	185	ALA	0	0.034	0.037	61.309	0.002	0.002	0.000	0.000	0.000	0.000
186	2	186	ASP	-1	-0.850	-0.910	63.054	-0.052	-0.052	0.000	0.000	0.000	0.000
187	2	187	CYS	0	-0.053	-0.033	65.519	0.001	0.001	0.000	0.000	0.000	0.000
188	2	188	GLN	0	-0.074	-0.051	60.023	-0.003	-0.003	0.000	0.000	0.000	0.000
189	2	189	ASN	0	0.022	-0.001	57.951	0.000	0.000	0.000	0.000	0.000	0.000
190	2	190	TRP	0	0.022	0.004	56.154	0.002	0.002	0.000	0.000	0.000	0.000
191	2	191	LEU	0	0.013	0.032	58.705	-0.002	-0.002	0.000	0.000	0.000	0.000
192	2	192	PRO	0	-0.003	0.011	55.321	0.002	0.002	0.000	0.000	0.000	0.000
193	2	193	LEU	0	0.004	-0.015	58.262	0.000	0.000	0.000	0.000	0.000	0.000
194	2	194	ASN	0	-0.011	0.003	55.321	0.002	0.002	0.000	0.000	0.000	0.000
195	2	195	ARG	1	0.877	0.941	59.604	0.048	0.048	0.000	0.000	0.000	0.000
196	2	196	TRP	0	0.038	0.009	61.733	0.001	0.001	0.000	0.000	0.000	0.000
197	2	197	MET	0	-0.012	-0.011	64.362	0.000	0.000	0.000	0.000	0.000	0.000
198	2	198	GLY	0	0.023	0.012	67.210	0.001	0.001	0.000	0.000	0.000	0.000
199	2	199	LYS	1	0.848	0.918	66.416	0.037	0.037	0.000	0.000	0.000	0.000
200	2	200	LEU	0	0.012	0.008	69.000	0.001	0.001	0.000	0.000	0.000	0.000
201	2	201	THR	0	-0.001	-0.005	71.502	0.000	0.000	0.000	0.000	0.000	0.000
202	2	202	PHE	0	0.007	-0.004	73.006	0.000	0.000	0.000	0.000	0.000	0.000
203	2	203	PRO	0	0.072	0.047	76.118	0.000	0.000	0.000	0.000	0.000	0.000
204	2	204	GLN	0	-0.100	-0.077	75.794	0.001	0.001	0.000	0.000	0.000	0.000
205	2	205	GLY	0	0.006	0.000	79.650	0.000	0.000	0.000	0.000	0.000	0.000
206	2	206	VAL	0	-0.034	-0.016	82.874	0.000	0.000	0.000	0.000	0.000	0.000
207	2	207	THR	0	-0.029	-0.023	82.739	0.001	0.001	0.000	0.000	0.000	0.000
208	2	208	SER	0	0.024	0.013	83.582	0.000	0.000	0.000	0.000	0.000	0.000
209	2	209	GLU	-1	-0.823	-0.883	79.707	-0.027	-0.027	0.000	0.000	0.000	0.000
210	2	210	VAL	0	0.011	0.018	80.187	0.000	0.000	0.000	0.000	0.000	0.000
211	2	211	ARG	1	0.746	0.855	75.782	0.030	0.030	0.000	0.000	0.000	0.000
212	2	212	ARG	1	0.839	0.891	77.402	0.029	0.029	0.000	0.000	0.000	0.000
213	2	213	MET	0	-0.018	0.003	71.570	-0.001	-0.001	0.000	0.000	0.000	0.000
214	2	214	PRO	0	0.022	0.010	74.020	0.000	0.000	0.000	0.000	0.000	0.000
215	2	215	LEU	0	0.038	0.011	71.318	-0.001	-0.001	0.000	0.000	0.000	0.000
216	2	216	SER	0	-0.034	0.006	72.198	-0.001	-0.001	0.000	0.000	0.000	0.000
217	2	217	ILE	0	-0.021	-0.018	66.976	0.000	0.000	0.000	0.000	0.000	0.000
218	2	218	GLY	0	0.036	0.019	68.971	-0.002	-0.002	0.000	0.000	0.000	0.000
219	2	219	GLY	0	-0.014	-0.007	69.148	0.001	0.001	0.000	0.000	0.000	0.000
220	2	220	GLY	0	-0.033	-0.021	67.443	-0.002	-0.002	0.000	0.000	0.000	0.000
221	2	221	ALA	0	-0.034	-0.007	67.523	0.001	0.001	0.000	0.000	0.000	0.000
222	2	222	GLY	0	0.012	0.006	69.372	-0.001	-0.001	0.000	0.000	0.000	0.000
223	2	223	ALA	0	-0.004	-0.014	70.251	0.000	0.000	0.000	0.000	0.000	0.000
224	2	224	THR	0	0.006	-0.014	72.414	0.001	0.001	0.000	0.000	0.000	0.000
225	2	225	GLN	0	-0.038	-0.014	73.860	0.000	0.000	0.000	0.000	0.000	0.000
226	2	226	ALA	0	0.012	0.016	70.417	-0.001	-0.001	0.000	0.000	0.000	0.000
227	2	227	PHE	0	-0.030	-0.015	68.081	0.001	0.001	0.000	0.000	0.000	0.000
228	2	228	LEU	0	-0.015	0.009	64.673	-0.002	-0.002	0.000	0.000	0.000	0.000
229	2	229	ALA	0	0.070	0.021	64.487	0.001	0.001	0.000	0.000	0.000	0.000
230	2	230	ASN	0	-0.011	-0.005	59.544	-0.002	-0.002	0.000	0.000	0.000	0.000
231	2	231	MET	0	0.029	0.036	54.695	0.002	0.002	0.000	0.000	0.000	0.000
232	2	232	PRO	0	0.093	0.044	57.528	0.001	0.001	0.000	0.000	0.000	0.000
233	2	233	ASN	0	0.000	0.010	60.163	0.002	0.002	0.000	0.000	0.000	0.000
234	2	234	SER	0	-0.019	-0.012	62.131	0.002	0.002	0.000	0.000	0.000	0.000
235	2	235	TRP	0	-0.040	-0.026	58.728	0.001	0.001	0.000	0.000	0.000	0.000
236	2	236	ILE	0	0.024	0.013	62.655	0.001	0.001	0.000	0.000	0.000	0.000
237	2	237	SER	0	-0.021	-0.030	65.329	0.002	0.002	0.000	0.000	0.000	0.000
238	2	238	MET	0	0.008	0.019	64.030	0.001	0.001	0.000	0.000	0.000	0.000
239	2	239	TRP	0	-0.046	-0.011	63.198	0.001	0.001	0.000	0.000	0.000	0.000
240	2	240	ARG	1	0.871	0.933	69.903	0.040	0.040	0.000	0.000	0.000	0.000
241	2	241	TYR	0	-0.044	-0.016	73.201	0.002	0.002	0.000	0.000	0.000	0.000
242	2	242	PHE	0	0.031	0.019	69.147	-0.002	-0.002	0.000	0.000	0.000	0.000
243	2	243	ARG	1	0.839	0.902	70.523	0.041	0.041	0.000	0.000	0.000	0.000
244	2	244	GLY	0	0.032	0.005	68.077	-0.002	-0.002	0.000	0.000	0.000	0.000
245	2	245	GLU	-1	-0.842	-0.883	65.333	-0.044	-0.044	0.000	0.000	0.000	0.000
246	2	246	LEU	0	-0.011	-0.002	66.020	-0.002	-0.002	0.000	0.000	0.000	0.000
247	2	247	HIS	0	-0.029	-0.030	62.396	0.001	0.001	0.000	0.000	0.000	0.000
248	2	248	PHE	0	0.014	-0.005	63.414	-0.002	-0.002	0.000	0.000	0.000	0.000
249	2	249	GLU	-1	-0.843	-0.920	58.883	-0.054	-0.054	0.000	0.000	0.000	0.000
250	2	250	VAL	0	-0.012	-0.009	63.186	0.000	0.000	0.000	0.000	0.000	0.000
251	2	251	THR	0	0.016	-0.003	61.017	0.000	0.000	0.000	0.000	0.000	0.000
252	2	252	LYS	1	0.843	0.933	63.800	0.035	0.035	0.000	0.000	0.000	0.000
253	2	253	MET	0	-0.049	-0.035	62.425	-0.001	-0.001	0.000	0.000	0.000	0.000
254	2	254	SER	0	0.033	0.033	65.171	0.000	0.000	0.000	0.000	0.000	0.000
255	2	255	SER	0	-0.027	-0.031	66.298	-0.001	-0.001	0.000	0.000	0.000	0.000
256	2	256	PRO	0	0.001	0.008	64.912	0.000	0.000	0.000	0.000	0.000	0.000
257	2	257	TYR	0	-0.071	-0.046	67.763	0.001	0.001	0.000	0.000	0.000	0.000
258	2	258	ILE	0	-0.063	-0.011	70.871	0.001	0.001	0.000	0.000	0.000	0.000
259	2	259	LYS	1	0.860	0.919	70.442	0.026	0.026	0.000	0.000	0.000	0.000
260	2	260	ALA	0	0.052	0.027	74.022	0.001	0.001	0.000	0.000	0.000	0.000
261	2	261	THR	0	-0.067	-0.033	74.422	-0.001	-0.001	0.000	0.000	0.000	0.000
262	2	262	VAL	0	-0.016	-0.006	72.417	0.000	0.000	0.000	0.000	0.000	0.000
263	2	263	THR	0	-0.035	-0.034	75.046	0.000	0.000	0.000	0.000	0.000	0.000
264	2	264	PHE	0	-0.011	-0.009	70.998	-0.001	-0.001	0.000	0.000	0.000	0.000
265	2	265	LEU	0	-0.005	-0.004	75.135	0.000	0.000	0.000	0.000	0.000	0.000
266	2	266	ILE	0	0.003	0.014	73.499	-0.001	-0.001	0.000	0.000	0.000	0.000
267	2	267	ALA	0	0.010	0.013	77.567	0.001	0.001	0.000	0.000	0.000	0.000
268	2	268	PHE	0	0.039	0.016	79.898	-0.001	-0.001	0.000	0.000	0.000	0.000
269	2	269	GLY	0	0.040	0.037	82.065	0.000	0.000	0.000	0.000	0.000	0.000
270	2	270	ASN	0	-0.012	-0.003	82.825	0.000	0.000	0.000	0.000	0.000	0.000
271	2	271	LEU	0	-0.019	0.013	83.753	0.001	0.001	0.000	0.000	0.000	0.000
272	2	272	SER	0	0.045	0.012	85.619	0.000	0.000	0.000	0.000	0.000	0.000
273	2	273	ASP	-1	-0.789	-0.865	83.788	-0.027	-0.027	0.000	0.000	0.000	0.000
274	2	274	ALA	0	0.021	0.012	86.071	0.000	0.000	0.000	0.000	0.000	0.000
275	2	275	PHE	0	-0.001	0.004	86.299	0.001	0.001	0.000	0.000	0.000	0.000
276	2	276	GLY	0	0.029	0.007	87.391	0.000	0.000	0.000	0.000	0.000	0.000
277	2	277	PHE	0	-0.031	-0.015	88.161	0.000	0.000	0.000	0.000	0.000	0.000
278	2	278	TYR	0	0.023	-0.002	82.665	-0.001	-0.001	0.000	0.000	0.000	0.000
279	2	279	GLU	-1	-0.803	-0.866	81.105	-0.027	-0.027	0.000	0.000	0.000	0.000
280	2	280	SER	0	-0.063	-0.036	83.368	0.000	0.000	0.000	0.000	0.000	0.000
281	2	281	PHE	0	-0.008	-0.002	81.467	0.000	0.000	0.000	0.000	0.000	0.000
282	2	282	PRO	0	-0.001	-0.005	78.548	0.000	0.000	0.000	0.000	0.000	0.000
283	2	283	HIS	0	-0.055	-0.026	77.082	-0.001	-0.001	0.000	0.000	0.000	0.000
284	2	284	ARG	1	0.791	0.879	70.119	0.036	0.036	0.000	0.000	0.000	0.000
285	2	285	ILE	0	0.025	0.003	74.231	0.000	0.000	0.000	0.000	0.000	0.000
286	2	286	VAL	0	-0.028	-0.008	69.278	-0.001	-0.001	0.000	0.000	0.000	0.000
287	2	287	GLN	0	-0.010	-0.012	70.962	0.001	0.001	0.000	0.000	0.000	0.000
288	2	288	PHE	0	0.011	-0.003	65.503	-0.001	-0.001	0.000	0.000	0.000	0.000
289	2	289	ALA	0	0.015	0.010	66.133	0.001	0.001	0.000	0.000	0.000	0.000
290	2	290	GLU	-1	-0.943	-0.985	63.645	-0.031	-0.031	0.000	0.000	0.000	0.000
291	2	291	VAL	0	0.100	0.044	59.980	-0.001	-0.001	0.000	0.000	0.000	0.000
292	2	292	GLU	-1	-0.879	-0.927	61.221	-0.036	-0.036	0.000	0.000	0.000	0.000
293	2	293	GLU	-1	-0.776	-0.920	58.213	-0.047	-0.047	0.000	0.000	0.000	0.000
294	2	294	LYS	1	0.771	0.877	56.963	0.051	0.051	0.000	0.000	0.000	0.000
295	2	295	CYS	0	0.010	0.029	62.574	0.001	0.001	0.000	0.000	0.000	0.000
296	2	296	THR	0	0.010	-0.011	62.157	-0.002	-0.002	0.000	0.000	0.000	0.000
297	2	297	LEU	0	-0.040	-0.010	64.705	0.001	0.001	0.000	0.000	0.000	0.000
298	2	298	VAL	0	0.034	0.021	64.508	-0.001	-0.001	0.000	0.000	0.000	0.000
299	2	299	PHE	0	-0.009	-0.001	67.252	0.002	0.002	0.000	0.000	0.000	0.000
300	2	300	SER	0	0.026	-0.021	69.856	-0.001	-0.001	0.000	0.000	0.000	0.000
301	2	301	GLN	0	0.055	0.019	68.831	0.002	0.002	0.000	0.000	0.000	0.000
302	2	302	GLN	0	0.014	0.014	72.490	0.000	0.000	0.000	0.000	0.000	0.000
303	2	303	GLU	-1	-0.807	-0.852	73.353	-0.035	-0.035	0.000	0.000	0.000	0.000
304	2	304	PHE	0	0.020	0.010	71.631	0.000	0.000	0.000	0.000	0.000	0.000
305	2	305	VAL	0	0.034	0.032	76.913	0.000	0.000	0.000	0.000	0.000	0.000
306	2	306	THR	0	-0.043	-0.032	78.214	0.000	0.000	0.000	0.000	0.000	0.000
307	2	307	ALA	0	0.015	0.012	74.872	-0.001	-0.001	0.000	0.000	0.000	0.000
308	2	308	TRP	0	-0.010	-0.005	71.405	0.002	0.002	0.000	0.000	0.000	0.000
309	2	309	SER	0	0.002	-0.011	75.057	-0.001	-0.001	0.000	0.000	0.000	0.000
310	2	310	THR	0	-0.007	-0.020	69.767	0.001	0.001	0.000	0.000	0.000	0.000
311	2	311	GLN	0	0.028	0.028	72.257	-0.001	-0.001	0.000	0.000	0.000	0.000
312	2	312	VAL	0	0.010	-0.002	74.391	0.001	0.001	0.000	0.000	0.000	0.000
313	2	313	ASN	0	0.027	0.029	77.512	0.000	0.000	0.000	0.000	0.000	0.000
314	2	314	PRO	0	0.069	0.031	76.711	0.001	0.001	0.000	0.000	0.000	0.000
315	2	315	ARG	1	0.894	0.940	79.273	0.033	0.033	0.000	0.000	0.000	0.000
316	2	316	THR	0	-0.055	-0.015	81.989	0.001	0.001	0.000	0.000	0.000	0.000
317	2	317	THR	0	-0.012	-0.024	82.923	-0.001	-0.001	0.000	0.000	0.000	0.000
318	2	318	LEU	0	0.017	0.011	80.817	-0.001	-0.001	0.000	0.000	0.000	0.000
319	2	319	GLU	-1	-0.833	-0.924	84.276	-0.028	-0.028	0.000	0.000	0.000	0.000
320	2	320	ALA	0	-0.015	0.003	86.338	0.000	0.000	0.000	0.000	0.000	0.000
321	2	321	ASP	-1	-0.769	-0.859	79.718	-0.036	-0.036	0.000	0.000	0.000	0.000
322	2	322	GLY	0	-0.004	0.006	82.902	0.000	0.000	0.000	0.000	0.000	0.000
323	2	323	CYS	0	-0.083	-0.025	77.272	-0.001	-0.001	0.000	0.000	0.000	0.000
324	2	324	PRO	0	0.002	0.009	75.863	0.001	0.001	0.000	0.000	0.000	0.000
325	2	325	TYR	0	-0.048	-0.062	76.161	-0.001	-0.001	0.000	0.000	0.000	0.000
326	2	326	LEU	0	-0.001	0.006	70.587	0.001	0.001	0.000	0.000	0.000	0.000
327	2	327	TYR	0	-0.045	-0.055	74.813	0.000	0.000	0.000	0.000	0.000	0.000
328	2	328	ALA	0	-0.008	-0.017	74.007	-0.001	-0.001	0.000	0.000	0.000	0.000
329	2	329	ILE	0	0.003	0.002	76.035	0.000	0.000	0.000	0.000	0.000	0.000
330	2	330	ILE	0	0.010	0.006	76.387	0.000	0.000	0.000	0.000	0.000	0.000
331	2	331	HIS	1	0.793	0.878	78.923	0.026	0.026	0.000	0.000	0.000	0.000
332	2	332	ASP	-1	-0.777	-0.870	79.501	-0.025	-0.025	0.000	0.000	0.000	0.000
333	2	333	SER	0	-0.031	-0.027	80.639	0.001	0.001	0.000	0.000	0.000	0.000
334	2	334	THR	0	-0.030	0.004	76.134	0.000	0.000	0.000	0.000	0.000	0.000
335	2	335	THR	0	-0.029	-0.014	77.374	0.001	0.001	0.000	0.000	0.000	0.000
336	2	336	GLY	0	0.086	0.031	75.673	-0.001	-0.001	0.000	0.000	0.000	0.000
337	2	337	THR	0	-0.049	-0.015	74.885	0.000	0.000	0.000	0.000	0.000	0.000
338	2	338	ILE	0	-0.005	0.007	71.569	0.001	0.001	0.000	0.000	0.000	0.000
339	2	339	SER	0	0.025	0.011	74.903	0.000	0.000	0.000	0.000	0.000	0.000
340	2	340	GLY	0	0.054	0.017	72.953	-0.001	-0.001	0.000	0.000	0.000	0.000
341	2	341	ASP	-1	-0.870	-0.927	73.271	-0.029	-0.029	0.000	0.000	0.000	0.000
342	2	342	PHE	0	0.026	0.019	70.822	-0.001	-0.001	0.000	0.000	0.000	0.000
343	2	343	ASN	0	-0.016	-0.011	68.507	-0.001	-0.001	0.000	0.000	0.000	0.000
344	2	344	LEU	0	0.041	0.028	67.677	-0.001	-0.001	0.000	0.000	0.000	0.000
345	2	345	GLY	0	-0.004	0.000	65.077	0.000	0.000	0.000	0.000	0.000	0.000
346	2	346	VAL	0	0.006	0.000	65.832	0.000	0.000	0.000	0.000	0.000	0.000
347	2	347	LYS	1	0.843	0.922	58.147	0.056	0.056	0.000	0.000	0.000	0.000
348	2	348	LEU	0	0.014	0.021	63.553	0.000	0.000	0.000	0.000	0.000	0.000
349	2	349	VAL	0	-0.005	-0.003	58.076	-0.002	-0.002	0.000	0.000	0.000	0.000
350	2	350	GLY	0	0.057	0.015	59.505	-0.003	-0.003	0.000	0.000	0.000	0.000
351	2	351	ILE	0	-0.063	-0.006	61.433	0.003	0.003	0.000	0.000	0.000	0.000
352	2	352	LYS	1	0.837	0.909	61.805	0.046	0.046	0.000	0.000	0.000	0.000
353	2	353	ASP	-1	-0.880	-0.948	63.461	-0.047	-0.047	0.000	0.000	0.000	0.000
354	2	354	PHE	0	0.008	0.015	63.972	0.002	0.002	0.000	0.000	0.000	0.000
355	2	355	CYS	0	-0.005	-0.002	65.930	-0.001	-0.001	0.000	0.000	0.000	0.000
356	2	356	GLY	0	0.049	0.030	67.656	0.002	0.002	0.000	0.000	0.000	0.000
357	2	357	ILE	0	-0.033	-0.034	69.167	0.000	0.000	0.000	0.000	0.000	0.000
358	2	358	GLY	0	0.046	0.021	71.825	0.001	0.001	0.000	0.000	0.000	0.000
359	2	359	SER	0	0.024	0.007	70.280	0.000	0.000	0.000	0.000	0.000	0.000
360	2	360	ASN	0	-0.056	-0.043	70.772	0.003	0.003	0.000	0.000	0.000	0.000
361	2	361	PRO	0	-0.056	-0.028	72.066	-0.001	-0.001	0.000	0.000	0.000	0.000
362	2	362	GLY	0	0.016	0.026	72.853	-0.001	-0.001	0.000	0.000	0.000	0.000
363	2	363	ILE	0	-0.094	-0.059	73.603	0.002	0.002	0.000	0.000	0.000	0.000
364	2	364	ASP	-1	-0.845	-0.911	73.596	-0.044	-0.044	0.000	0.000	0.000	0.000
365	2	365	GLY	0	0.004	0.002	73.675	0.001	0.001	0.000	0.000	0.000	0.000
366	2	366	SER	0	-0.052	-0.044	71.747	-0.001	-0.001	0.000	0.000	0.000	0.000
367	2	367	ARG	1	0.831	0.897	73.920	0.036	0.036	0.000	0.000	0.000	0.000
368	2	368	LEU	0	0.006	0.013	73.034	-0.001	-0.001	0.000	0.000	0.000	0.000
369	2	369	LEU	0	-0.014	0.006	67.470	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(2:1:MET)