FMO DATABASE

FMODB ID: M36JZ

Calculation Name: 1J5W-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY59

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4280667.15351
FMO2-HF: Nuclear repulsion	4165314.247621
FMO2-HF: Total energy	-115352.905889
FMO2-MP2: Total energy	-115692.874308

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
-9.431	-10.964	6.147	-2.542	-2.073	-0.011

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.043

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	2	TYR	0	0.010	0.034	3.806	0.806	1.653	-0.006	-0.339	-0.501	-0.001
4	A	3	LEU	0	0.048	0.027	5.409	0.278	0.278	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.016	-0.016	7.628	0.115	0.115	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.849	-0.941	3.880	0.877	0.937	0.004	-0.036	-0.028	0.000
7	A	6	VAL	0	-0.019	-0.001	3.774	0.484	0.694	0.003	-0.046	-0.167	0.000
8	A	7	ILE	0	-0.012	-0.009	4.887	0.105	0.145	0.000	-0.003	-0.037	0.000
9	A	8	MET	0	-0.048	-0.011	7.459	-0.086	-0.086	0.000	0.000	0.000	0.000
10	A	9	LYS	1	1.008	0.988	1.855	-10.214	-13.411	6.113	-1.847	-1.069	-0.009
11	A	10	LEU	0	0.031	0.026	6.955	-0.199	-0.199	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.012	0.010	9.180	-0.131	-0.131	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.895	-0.947	9.766	0.814	0.814	0.000	0.000	0.000	0.000
14	A	13	PHE	0	-0.029	-0.011	10.042	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	14	TRP	0	0.066	0.023	11.871	-0.097	-0.097	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.009	0.013	14.473	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.101	-0.064	14.591	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.862	0.939	15.616	-0.327	-0.327	0.000	0.000	0.000	0.000
19	A	18	GLY	0	-0.058	-0.040	18.356	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	19	CYS	0	-0.082	-0.018	17.835	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.001	-0.007	19.406	0.020	0.020	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.022	-0.022	15.564	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.887	-0.936	18.984	0.089	0.089	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.044	-0.037	18.669	0.006	0.006	0.000	0.000	0.000	0.000
25	A	24	PRO	0	-0.046	-0.011	18.227	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	25	TYR	0	-0.063	-0.081	20.992	0.000	0.000	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.907	-0.953	24.437	0.035	0.035	0.000	0.000	0.000	0.000
28	A	27	MET	0	-0.046	-0.013	26.639	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.967	-0.978	26.562	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.001	-0.004	24.050	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.021	0.011	25.047	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.012	-0.007	22.292	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.067	0.024	20.969	0.008	0.008	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.014	-0.029	21.888	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.046	-0.037	24.897	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	HIS	0	0.082	0.076	22.433	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.032	0.020	25.980	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.020	0.008	24.368	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.025	-0.008	23.435	0.006	0.006	0.000	0.000	0.000	0.000
40	A	39	PHE	0	-0.014	-0.007	26.032	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.015	-0.017	29.517	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.011	0.020	27.899	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.002	-0.013	27.442	0.003	0.003	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.055	-0.025	29.445	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.925	0.975	29.677	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.891	0.953	33.066	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.000	-0.002	33.402	0.003	0.003	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.028	-0.024	28.316	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	TRP	0	-0.024	-0.022	25.808	0.002	0.002	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.928	0.977	21.745	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.007	0.022	21.102	0.008	0.008	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.051	0.021	15.704	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	TYR	0	-0.013	-0.004	16.562	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.054	0.035	13.267	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	54	GLN	0	0.023	-0.001	15.932	0.013	0.013	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.054	-0.012	18.345	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.040	-0.024	19.739	0.012	0.012	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.929	0.963	22.028	0.007	0.007	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.886	0.937	23.091	0.078	0.078	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.024	0.018	26.650	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.012	0.001	29.362	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.866	-0.926	23.881	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.050	0.024	26.581	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.791	0.890	27.697	0.048	0.048	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.024	-0.046	31.373	0.007	0.007	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.008	0.028	31.235	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.954	-0.972	29.656	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	67	ASN	0	0.065	0.024	22.683	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	68	PRO	0	-0.009	0.003	23.006	0.006	0.006	0.000	0.000	0.000	0.000
70	A	69	ASN	0	0.020	-0.001	19.419	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.869	0.952	20.802	0.104	0.104	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.024	0.011	17.778	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	72	GLN	0	-0.065	-0.056	22.233	0.018	0.018	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.909	0.936	20.314	0.049	0.049	0.000	0.000	0.000	0.000
75	A	74	TYR	0	0.003	0.021	16.355	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	75	PHE	0	-0.038	-0.024	13.829	0.041	0.041	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.087	0.064	14.665	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	77	TYR	0	-0.028	-0.037	12.269	0.029	0.029	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.028	-0.049	14.522	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.008	0.004	15.355	0.031	0.031	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.012	-0.002	18.219	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.034	-0.019	19.149	0.015	0.015	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.899	1.002	23.245	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	83	PRO	0	-0.018	-0.049	27.028	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.022	-0.017	25.507	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.058	-0.007	21.869	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.920	-0.970	25.063	0.061	0.061	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.015	0.004	23.122	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	SER	0	0.044	0.011	21.376	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	GLN	0	-0.019	-0.003	19.513	0.013	0.013	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.863	-0.934	18.168	0.059	0.059	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.004	-0.006	16.515	0.022	0.022	0.000	0.000	0.000	0.000
93	A	92	TYR	0	0.009	-0.003	13.854	0.033	0.033	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.033	0.041	13.500	0.015	0.015	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.862	-0.924	12.551	0.324	0.324	0.000	0.000	0.000	0.000
96	A	95	SER	0	-0.074	-0.056	10.830	0.083	0.083	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.012	-0.012	8.835	0.117	0.117	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.767	-0.868	7.946	0.041	0.041	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.085	-0.034	7.479	0.207	0.207	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.103	-0.055	4.012	0.769	0.965	0.001	-0.037	-0.160	0.000
101	A	100	GLY	0	-0.040	-0.006	3.798	-1.069	-0.886	0.013	-0.167	-0.029	-0.001
102	A	101	ILE	0	-0.025	-0.010	5.210	-0.283	-0.324	0.000	-0.003	0.043	0.000
103	A	102	ASN	0	-0.021	-0.028	8.476	0.186	0.186	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.003	-0.018	11.464	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.784	0.891	13.876	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.931	-0.964	11.856	-0.165	-0.165	0.000	0.000	0.000	0.000
107	A	106	HIS	0	0.047	0.112	9.271	-0.069	-0.069	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.935	-0.938	14.342	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.043	0.027	13.081	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.916	0.960	17.175	0.153	0.153	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.005	0.002	18.252	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.019	-0.011	21.879	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.984	-0.997	24.650	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.796	-0.903	25.790	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	114	ASN	0	-0.112	-0.064	27.745	0.012	0.012	0.000	0.000	0.000	0.000
116	A	115	TRP	0	0.075	0.049	25.099	0.003	0.003	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.902	-0.966	28.255	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.011	-0.008	28.569	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	118	PRO	0	0.050	0.011	30.614	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.049	-0.032	32.326	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.045	0.024	28.756	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	GLY	0	-0.025	-0.019	32.997	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.037	-0.014	30.486	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	TRP	0	0.053	0.034	30.815	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	GLY	0	-0.001	-0.017	29.199	0.006	0.006	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.001	0.021	29.041	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.019	0.006	25.326	0.008	0.008	0.000	0.000	0.000	0.000
128	A	127	TRP	0	-0.030	-0.006	22.274	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.785	-0.841	20.976	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.036	-0.030	15.786	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	TRP	0	-0.125	-0.095	17.461	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.001	-0.012	10.819	0.015	0.015	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.895	-0.967	15.054	-0.384	-0.384	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.044	-0.018	16.845	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.034	-0.018	15.246	0.009	0.009	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.922	-0.939	16.754	-0.113	-0.113	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.006	-0.014	12.085	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.027	-0.017	14.557	0.009	0.009	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.010	0.021	16.633	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	139	PHE	0	-0.027	-0.027	18.570	0.020	0.020	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.045	0.001	20.924	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	141	TYR	0	-0.004	0.008	24.258	0.010	0.010	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.042	-0.026	25.254	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.007	-0.010	29.133	0.005	0.005	0.000	0.000	0.000	0.000
145	A	144	GLN	0	-0.043	-0.030	32.335	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	ILE	0	0.049	0.040	29.759	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.036	0.014	32.756	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.086	-0.052	35.324	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	ILE	0	-0.082	-0.035	36.394	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.027	0.011	35.617	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.057	-0.017	33.155	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.896	0.944	34.992	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.908	-0.953	31.718	0.048	0.048	0.000	0.000	0.000	0.000
154	A	153	ILE	0	0.046	0.020	28.726	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	PRO	0	-0.053	-0.010	27.191	0.007	0.007	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.028	0.025	20.900	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	156	GLU	-1	-0.775	-0.858	21.121	0.030	0.030	0.000	0.000	0.000	0.000
158	A	157	ILE	0	-0.031	-0.001	15.864	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	158	THR	0	0.013	0.016	16.926	0.006	0.006	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.031	0.001	11.078	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.020	0.017	13.901	0.023	0.023	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.038	-0.038	9.429	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.730	-0.837	10.144	-0.290	-0.290	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.910	0.952	11.763	0.115	0.115	0.000	0.000	0.000	0.000
165	A	164	ILE	0	0.042	0.026	6.739	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.015	-0.008	7.222	-0.274	-0.274	0.000	0.000	0.000	0.000
167	A	166	MET	0	-0.039	-0.017	8.298	-0.168	-0.168	0.000	0.000	0.000	0.000
168	A	167	TYR	0	-0.038	-0.098	8.833	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.027	-0.019	3.459	-0.197	-0.028	0.019	-0.064	-0.125	0.000
170	A	169	GLN	0	-0.045	-0.050	7.219	0.082	0.082	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.015	0.014	9.214	0.174	0.174	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.073	-0.018	12.499	0.117	0.117	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.850	-0.935	14.609	-0.351	-0.351	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.040	-0.029	17.595	0.043	0.043	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.076	0.017	14.842	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	175	TYR	0	-0.051	-0.040	15.522	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.887	-0.957	16.468	-0.268	-0.268	0.000	0.000	0.000	0.000
178	A	177	VAL	0	-0.041	0.004	10.366	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	178	GLN	0	0.016	0.017	9.933	0.086	0.086	0.000	0.000	0.000	0.000
180	A	179	TRP	0	0.002	-0.022	9.810	-0.137	-0.137	0.000	0.000	0.000	0.000
181	A	180	ASN	0	0.022	-0.016	9.798	0.007	0.007	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.932	-0.972	10.978	-0.134	-0.134	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.074	-0.045	12.268	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.016	0.016	14.398	0.014	0.014	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.916	0.974	14.022	0.282	0.282	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.017	-0.045	14.024	0.058	0.058	0.000	0.000	0.000	0.000
187	A	186	GLY	0	-0.003	-0.020	16.090	0.039	0.039	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.879	-0.923	18.826	-0.144	-0.144	0.000	0.000	0.000	0.000
189	A	188	VAL	0	-0.083	-0.028	18.092	0.023	0.023	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.020	-0.035	16.883	0.025	0.025	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.013	0.029	21.495	0.005	0.005	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.902	-0.971	23.374	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	192	ASN	0	0.006	0.019	23.583	0.014	0.014	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.800	-0.884	22.413	-0.091	-0.091	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.938	0.984	25.465	0.110	0.110	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.845	-0.918	28.607	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	196	PHE	0	-0.047	-0.033	27.574	0.008	0.008	0.000	0.000	0.000	0.000
198	A	197	SER	0	-0.037	-0.014	28.057	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	VAL	0	0.042	0.037	30.389	0.004	0.004	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.035	-0.002	32.100	0.006	0.006	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.031	-0.059	28.876	0.009	0.009	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.055	-0.033	30.351	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	GLU	-1	-0.979	-0.998	35.368	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.912	-0.958	37.061	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.057	0.011	36.023	0.004	0.004	0.000	0.000	0.000	0.000
206	A	205	ASN	0	0.013	-0.013	38.049	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	VAL	0	0.074	0.031	40.900	0.002	0.002	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.013	0.008	42.344	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.066	-0.035	40.596	0.002	0.002	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.057	0.028	37.651	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	PHE	0	-0.018	-0.009	41.101	0.002	0.002	0.000	0.000	0.000	0.000
212	A	211	ARG	1	0.947	0.991	43.778	0.009	0.009	0.000	0.000	0.000	0.000
213	A	212	HIS	0	-0.007	-0.013	39.789	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	PHE	0	-0.001	0.005	38.209	0.002	0.002	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.828	-0.916	41.494	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.945	-0.978	44.140	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	TYR	0	0.024	-0.013	38.186	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.776	-0.877	41.745	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.931	0.966	42.931	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.890	-0.922	42.458	0.010	0.010	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.005	-0.001	38.686	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	TYR	0	-0.003	-0.009	42.083	0.002	0.002	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.877	0.928	45.179	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.053	-0.040	41.329	0.001	0.001	0.000	0.000	0.000	0.000
225	A	224	VAL	0	0.008	0.003	40.737	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.914	-0.962	43.211	0.012	0.012	0.000	0.000	0.000	0.000
227	A	226	LYS	1	0.814	0.925	46.195	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	227	ASN	0	0.049	0.011	43.870	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.040	-0.008	41.452	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	TYR	0	0.051	0.003	35.564	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.026	0.029	33.349	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	PRO	0	0.022	0.005	35.595	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	ALA	0	-0.008	0.005	37.855	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	233	TYR	0	-0.011	-0.053	29.570	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	234	ASP	-1	-0.762	-0.841	32.676	0.025	0.025	0.000	0.000	0.000	0.000
236	A	235	TYR	0	-0.033	-0.031	34.535	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.038	-0.001	34.105	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	237	LEU	0	-0.018	0.013	29.536	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	238	LYS	1	0.923	0.953	32.720	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	239	CYS	0	-0.052	0.002	34.859	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	240	SER	0	-0.014	-0.009	31.151	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	241	HIS	0	0.061	0.029	29.326	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	242	THR	0	-0.019	-0.034	32.521	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	243	PHE	0	-0.050	-0.028	34.714	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	244	ASN	0	0.028	0.001	30.153	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	245	LEU	0	0.008	0.017	31.860	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	246	LEU	0	-0.024	-0.005	34.580	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.869	-0.935	34.722	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.024	-0.015	32.705	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	249	ARG	1	0.851	0.947	34.681	0.030	0.030	0.000	0.000	0.000	0.000
251	A	250	GLY	0	-0.031	-0.009	37.878	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	ALA	0	-0.037	-0.012	39.770	0.002	0.002	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.005	-0.009	38.727	0.003	0.003	0.000	0.000	0.000	0.000
254	A	253	SER	0	0.001	-0.005	42.673	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	VAL	0	0.080	0.024	42.271	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	SER	0	0.017	0.015	43.881	0.001	0.001	0.000	0.000	0.000	0.000
257	A	256	GLN	0	0.095	0.059	44.459	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	ARG	1	0.949	0.973	35.128	0.033	0.033	0.000	0.000	0.000	0.000
259	A	258	GLN	0	-0.012	0.001	40.062	0.002	0.002	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.055	-0.043	41.923	0.002	0.002	0.000	0.000	0.000	0.000
261	A	260	TYR	0	0.018	0.007	39.313	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	VAL	0	0.024	0.023	36.381	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	LYS	1	0.919	0.947	38.477	0.012	0.012	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.739	0.849	41.263	0.007	0.007	0.000	0.000	0.000	0.000
265	A	264	ILE	0	0.037	0.020	35.026	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	GLN	0	0.007	0.017	37.139	0.003	0.003	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.087	-0.052	38.133	0.003	0.003	0.000	0.000	0.000	0.000
268	A	267	MET	0	-0.016	0.013	38.851	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.068	0.034	35.192	0.003	0.003	0.000	0.000	0.000	0.000
270	A	269	ARG	1	0.957	0.971	37.070	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	270	LYS	1	0.878	0.945	39.398	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	271	ALA	0	0.047	0.015	36.983	0.002	0.002	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.035	0.028	36.503	0.003	0.003	0.000	0.000	0.000	0.000
274	A	273	ARG	1	0.898	0.960	37.530	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	274	VAL	0	0.010	0.017	40.883	0.001	0.001	0.000	0.000	0.000	0.000
276	A	275	PHE	0	-0.012	-0.011	34.540	0.002	0.002	0.000	0.000	0.000	0.000
277	A	276	LEU	0	-0.034	-0.028	37.147	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	GLU	-1	-0.962	-0.986	39.973	0.021	0.021	0.000	0.000	0.000	0.000
279	A	278	VAL	0	-0.021	-0.009	40.337	0.001	0.001	0.000	0.000	0.000	0.000
280	A	279	GLN	0	-0.042	0.001	36.160	0.005	0.005	0.000	0.000	0.000	0.000
281	A	280	ALA	0	-0.076	-0.055	40.075	0.002	0.002	0.000	0.000	0.000	0.000
282	A	281	ASN	0	0.062	0.037	42.969	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	NME	0	-0.035	-0.001	46.419	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )