FMO DATABASE

FMODB ID: JMZ89

Calculation Name: 3CXB-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CXB

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IWE5

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4505996.640841
FMO2-HF: Nuclear repulsion	4380292.079655
FMO2-HF: Total energy	-125704.561186
FMO2-MP2: Total energy	-126066.575765

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:20:ACE )

Summations of interaction energy for fragment #1(A:20: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.
2.066	2.895	-0.006	-0.376	-0.446	-0.001

Interaction energy analysis for fragmet #1(A:20:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.013

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	22	THR	0	0.048	0.020	3.845	0.781	1.610	-0.006	-0.376	-0.446	-0.001
4	A	23	LYS	1	0.807	0.940	6.912	1.137	1.137	0.000	0.000	0.000	0.000
5	A	24	GLU	-1	-0.828	-0.910	9.693	-0.324	-0.324	0.000	0.000	0.000	0.000
6	A	25	ALA	0	-0.025	-0.007	12.930	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	26	TRP	0	0.092	-0.006	14.466	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	27	TRP	0	0.044	0.032	11.858	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	28	LYS	1	0.898	0.939	7.013	1.151	1.151	0.000	0.000	0.000	0.000
10	A	29	VAL	0	-0.018	0.037	12.654	0.022	0.022	0.000	0.000	0.000	0.000
11	A	30	LEU	0	0.045	0.024	16.109	0.025	0.025	0.000	0.000	0.000	0.000
12	A	31	TRP	0	-0.010	-0.029	11.772	0.008	0.008	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.895	-0.941	12.647	-0.471	-0.471	0.000	0.000	0.000	0.000
14	A	33	LYS	1	0.930	0.968	15.475	0.239	0.239	0.000	0.000	0.000	0.000
15	A	34	ILE	0	0.015	0.025	17.411	0.021	0.021	0.000	0.000	0.000	0.000
16	A	35	LYS	1	0.836	0.919	13.550	0.355	0.355	0.000	0.000	0.000	0.000
17	A	36	ASP	-1	-0.937	-0.976	16.744	-0.217	-0.217	0.000	0.000	0.000	0.000
18	A	37	PHE	0	-0.041	-0.020	19.378	0.027	0.027	0.000	0.000	0.000	0.000
19	A	38	PHE	0	-0.042	-0.019	18.564	0.014	0.014	0.000	0.000	0.000	0.000
20	A	39	PHE	0	0.026	0.019	19.477	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	40	SER	0	-0.007	-0.011	18.087	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	41	THR	0	-0.007	-0.018	17.168	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	42	GLY	0	0.035	0.028	17.901	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	43	LYS	1	1.047	1.026	12.563	0.330	0.330	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.001	-0.004	13.473	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	45	LYS	1	0.963	0.974	14.438	0.117	0.117	0.000	0.000	0.000	0.000
27	A	46	ALA	0	0.084	0.046	17.712	0.000	0.000	0.000	0.000	0.000	0.000
28	A	47	ASP	-1	-0.928	-0.951	11.668	-0.701	-0.701	0.000	0.000	0.000	0.000
29	A	48	ARG	1	0.986	0.973	10.939	0.352	0.352	0.000	0.000	0.000	0.000
30	A	49	CYS	0	0.006	0.027	15.873	0.022	0.022	0.000	0.000	0.000	0.000
31	A	50	LEU	0	0.027	0.009	16.182	0.007	0.007	0.000	0.000	0.000	0.000
32	A	51	HIS	0	-0.058	-0.019	13.295	0.019	0.019	0.000	0.000	0.000	0.000
33	A	52	GLU	-1	-0.788	-0.860	16.146	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	53	MET	0	-0.068	-0.025	19.286	0.020	0.020	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.041	-0.046	19.004	0.019	0.019	0.000	0.000	0.000	0.000
36	A	55	PHE	0	-0.048	-0.027	15.248	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	56	ALA	0	0.024	0.029	15.963	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.974	-0.988	18.249	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	58	ARG	1	0.925	0.951	20.365	0.099	0.099	0.000	0.000	0.000	0.000
40	A	59	ALA	0	0.033	0.025	22.791	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	60	PRO	0	0.000	0.018	23.732	0.011	0.011	0.000	0.000	0.000	0.000
42	A	61	THR	0	-0.005	-0.012	26.160	0.005	0.005	0.000	0.000	0.000	0.000
43	A	62	ARG	1	0.880	0.903	29.260	0.063	0.063	0.000	0.000	0.000	0.000
44	A	63	GLU	-1	-0.877	-0.943	31.146	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	64	ARG	1	0.742	0.811	23.276	0.124	0.124	0.000	0.000	0.000	0.000
46	A	65	LEU	0	-0.010	0.000	26.333	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	66	THR	0	-0.037	-0.024	27.616	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.812	-0.882	28.331	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	68	ILE	0	0.028	0.010	22.463	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	69	PHE	0	-0.024	0.000	24.757	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	70	PHE	0	0.022	-0.014	26.509	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	71	GLU	-1	-0.864	-0.902	24.227	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	72	LEU	0	-0.038	-0.018	20.304	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	73	LYS	1	0.859	0.923	23.888	0.089	0.089	0.000	0.000	0.000	0.000
55	A	74	GLU	-1	-0.989	-1.004	26.985	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.027	-0.006	20.532	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	76	ALA	0	-0.012	-0.012	23.387	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	77	CYS	0	-0.046	-0.005	24.409	0.013	0.013	0.000	0.000	0.000	0.000
59	A	78	ALA	0	0.039	-0.010	26.507	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	79	SER	0	-0.025	-0.007	27.949	0.003	0.003	0.000	0.000	0.000	0.000
61	A	80	GLN	0	0.065	0.018	24.729	0.006	0.006	0.000	0.000	0.000	0.000
62	A	81	ARG	1	0.884	0.952	27.767	0.096	0.096	0.000	0.000	0.000	0.000
63	A	82	ASP	-1	-0.868	-0.889	29.564	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	83	ARG	1	0.828	0.885	27.029	0.102	0.102	0.000	0.000	0.000	0.000
65	A	84	PHE	0	-0.037	-0.015	23.936	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	85	GLN	0	-0.009	-0.003	29.637	0.006	0.006	0.000	0.000	0.000	0.000
67	A	86	VAL	0	0.027	0.002	32.397	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	87	HIS	0	-0.021	0.001	34.758	0.003	0.003	0.000	0.000	0.000	0.000
69	A	88	ASN	0	0.011	-0.006	37.690	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	89	PRO	0	-0.037	-0.003	38.736	0.002	0.002	0.000	0.000	0.000	0.000
71	A	90	HIS	0	0.042	0.009	41.080	0.001	0.001	0.000	0.000	0.000	0.000
72	A	91	GLU	-1	-0.903	-0.952	43.722	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	92	ASN	0	-0.016	-0.011	43.313	0.004	0.004	0.000	0.000	0.000	0.000
74	A	93	ASP	-1	-0.753	-0.858	43.022	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	94	ALA	0	-0.103	-0.057	42.930	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	95	THR	0	-0.070	-0.030	38.266	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	96	ILE	0	0.026	0.011	35.931	0.002	0.002	0.000	0.000	0.000	0.000
78	A	97	ILE	0	-0.044	-0.032	32.695	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	98	LEU	0	-0.006	0.002	30.077	0.003	0.003	0.000	0.000	0.000	0.000
80	A	99	ARG	1	0.916	0.952	28.499	0.086	0.086	0.000	0.000	0.000	0.000
81	A	100	ILE	0	0.005	0.017	23.321	0.002	0.002	0.000	0.000	0.000	0.000
82	A	101	MET	0	-0.026	0.008	26.629	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	102	ASP	-1	-0.812	-0.900	25.305	-0.156	-0.156	0.000	0.000	0.000	0.000
84	A	103	GLN	0	0.041	-0.006	26.138	0.010	0.010	0.000	0.000	0.000	0.000
85	A	104	ASN	0	-0.091	-0.037	28.688	0.010	0.010	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.979	-1.005	30.913	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	106	GLU	-1	-0.953	-0.962	29.189	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	107	ASN	0	-0.047	-0.025	28.665	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	108	GLU	-1	-0.836	-0.947	28.358	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	109	LEU	0	-0.030	-0.011	22.515	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	110	LEU	0	-0.024	-0.025	22.201	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	111	ARG	1	0.887	0.967	25.048	0.105	0.105	0.000	0.000	0.000	0.000
93	A	112	ILE	0	0.050	0.030	26.380	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	113	THR	0	-0.048	-0.005	29.648	0.009	0.009	0.000	0.000	0.000	0.000
95	A	114	GLN	0	0.014	-0.016	32.224	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	115	ASN	0	-0.007	0.000	35.258	0.005	0.005	0.000	0.000	0.000	0.000
97	A	116	THR	0	0.064	0.003	38.547	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.873	-0.945	39.520	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	118	THR	0	-0.093	-0.037	35.037	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	119	PHE	0	0.021	0.011	29.176	0.002	0.002	0.000	0.000	0.000	0.000
101	A	120	SER	0	-0.021	-0.007	29.892	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	121	CYS	0	0.026	0.013	24.831	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	122	GLU	-1	-0.913	-0.954	25.902	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	123	VAL	0	0.016	-0.002	19.490	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	124	MET	0	-0.059	-0.026	20.382	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.047	0.037	23.574	0.008	0.008	0.000	0.000	0.000	0.000
107	A	126	ASN	0	-0.069	-0.032	22.323	0.021	0.021	0.000	0.000	0.000	0.000
108	A	127	LEU	0	0.027	0.021	25.201	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	128	TYR	0	0.013	-0.012	18.066	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	129	PHE	0	-0.017	-0.020	23.935	0.005	0.005	0.000	0.000	0.000	0.000
111	A	130	LEU	0	0.006	0.009	27.146	0.002	0.002	0.000	0.000	0.000	0.000
112	A	131	MET	0	-0.021	0.011	28.860	0.003	0.003	0.000	0.000	0.000	0.000
113	A	132	LYS	1	0.979	0.970	31.646	0.057	0.057	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.805	-0.867	34.358	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	134	ARG	1	0.936	0.948	36.124	0.048	0.048	0.000	0.000	0.000	0.000
116	A	135	PRO	0	-0.012	0.018	38.731	0.002	0.002	0.000	0.000	0.000	0.000
117	A	136	ASP	-1	-0.792	-0.925	40.839	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	137	ILE	0	-0.074	-0.051	43.227	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	LEU	0	-0.009	0.008	45.054	0.001	0.001	0.000	0.000	0.000	0.000
120	A	139	LYS	1	0.934	0.973	41.809	0.044	0.044	0.000	0.000	0.000	0.000
121	A	140	SER	0	-0.096	-0.041	46.458	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	HIS	0	-0.016	-0.010	49.303	0.002	0.002	0.000	0.000	0.000	0.000
123	A	142	PRO	0	0.034	0.025	50.634	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	143	GLN	0	-0.059	-0.037	51.732	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	144	MET	0	-0.009	-0.004	52.064	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	THR	0	0.013	0.038	47.017	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	146	ALA	0	-0.005	-0.013	47.672	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	MET	0	-0.005	0.010	43.604	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	148	ILE	0	-0.005	-0.007	42.769	0.002	0.002	0.000	0.000	0.000	0.000
130	A	149	LYS	1	0.877	0.969	42.146	0.041	0.041	0.000	0.000	0.000	0.000
131	A	150	ARG	1	0.893	0.926	37.534	0.060	0.060	0.000	0.000	0.000	0.000
132	A	151	ARG	1	1.002	1.010	40.444	0.046	0.046	0.000	0.000	0.000	0.000
133	A	152	TYR	0	-0.049	-0.045	35.321	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	SER	0	-0.009	-0.019	39.122	0.003	0.003	0.000	0.000	0.000	0.000
135	A	154	GLU	-1	-0.912	-0.983	38.721	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	155	ILE	0	-0.049	-0.003	39.683	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	VAL	0	-0.067	-0.040	38.856	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.849	-0.893	33.665	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	158	TYR	0	-0.003	-0.030	31.763	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	159	PRO	0	-0.041	-0.007	34.717	0.004	0.004	0.000	0.000	0.000	0.000
141	A	160	LEU	0	0.014	0.010	37.839	0.000	0.000	0.000	0.000	0.000	0.000
142	A	161	PRO	0	-0.017	-0.032	40.913	0.000	0.000	0.000	0.000	0.000	0.000
143	A	162	SER	0	-0.022	0.000	43.521	0.002	0.002	0.000	0.000	0.000	0.000
144	A	163	THR	0	-0.007	-0.029	45.598	0.003	0.003	0.000	0.000	0.000	0.000
145	A	164	LEU	0	-0.013	0.015	46.679	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	CYS	0	-0.058	-0.030	47.512	0.001	0.001	0.000	0.000	0.000	0.000
147	A	166	LEU	0	0.047	0.023	49.017	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	ASN	0	-0.038	-0.032	51.065	0.001	0.001	0.000	0.000	0.000	0.000
149	A	168	PRO	0	0.053	0.016	52.921	0.000	0.000	0.000	0.000	0.000	0.000
150	A	169	ALA	0	0.041	0.031	55.983	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	GLY	0	-0.016	-0.019	57.728	0.001	0.001	0.000	0.000	0.000	0.000
152	A	171	ALA	0	-0.045	-0.018	59.171	0.001	0.001	0.000	0.000	0.000	0.000
153	A	172	PRO	0	0.001	0.000	57.654	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	173	ILE	0	-0.009	-0.002	50.067	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	LEU	0	0.013	0.013	54.148	0.000	0.000	0.000	0.000	0.000	0.000
156	A	175	SER	0	-0.047	-0.038	51.711	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	176	VAL	0	0.044	0.041	52.197	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	PRO	0	0.020	-0.008	50.482	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	178	LEU	0	-0.020	-0.035	47.958	0.001	0.001	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.860	-0.932	48.291	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	180	ASN	0	-0.002	-0.005	49.331	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	ILE	0	-0.023	-0.019	47.404	0.001	0.001	0.000	0.000	0.000	0.000
163	A	182	GLU	-1	-0.808	-0.885	44.469	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	183	GLY	0	0.059	0.029	47.464	0.000	0.000	0.000	0.000	0.000	0.000
165	A	184	TYR	0	-0.040	-0.029	50.312	0.001	0.001	0.000	0.000	0.000	0.000
166	A	185	LEU	0	0.016	0.006	44.156	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	TYR	0	0.044	0.011	44.904	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	THR	0	-0.134	-0.058	49.299	0.001	0.001	0.000	0.000	0.000	0.000
169	A	188	GLU	-1	-0.919	-0.973	49.579	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	189	LEU	0	-0.037	0.024	46.430	0.000	0.000	0.000	0.000	0.000	0.000
171	A	190	ARG	1	0.929	0.972	48.826	0.034	0.034	0.000	0.000	0.000	0.000
172	A	191	LYS	1	1.012	0.990	51.891	0.026	0.026	0.000	0.000	0.000	0.000
173	A	192	GLY	0	-0.048	0.011	52.989	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	HIS	0	-0.058	-0.075	45.648	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	LEU	0	0.082	0.041	44.215	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	ASP	-1	-0.897	-0.943	43.208	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	196	GLY	0	-0.011	0.002	44.811	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	TRP	0	0.022	-0.014	45.309	0.001	0.001	0.000	0.000	0.000	0.000
179	A	198	LYS	1	0.954	0.984	40.169	0.048	0.048	0.000	0.000	0.000	0.000
180	A	199	ALA	0	0.018	0.002	43.849	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	200	GLN	0	-0.057	-0.022	44.882	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	GLU	-1	-0.844	-0.948	45.523	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	202	LYS	1	0.959	0.997	37.455	0.045	0.045	0.000	0.000	0.000	0.000
184	A	203	ALA	0	0.017	-0.013	43.479	0.000	0.000	0.000	0.000	0.000	0.000
185	A	204	THR	0	0.011	0.003	45.354	0.001	0.001	0.000	0.000	0.000	0.000
186	A	205	TYR	0	-0.057	-0.051	43.516	0.001	0.001	0.000	0.000	0.000	0.000
187	A	206	LEU	0	0.003	-0.006	39.758	0.000	0.000	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.058	0.026	43.675	0.001	0.001	0.000	0.000	0.000	0.000
189	A	208	ALA	0	0.013	0.007	46.171	0.001	0.001	0.000	0.000	0.000	0.000
190	A	209	LYS	1	0.914	0.975	42.734	0.036	0.036	0.000	0.000	0.000	0.000
191	A	210	ILE	0	-0.043	-0.026	41.804	0.000	0.000	0.000	0.000	0.000	0.000
192	A	211	GLN	0	-0.006	-0.011	44.786	0.001	0.001	0.000	0.000	0.000	0.000
193	A	212	SER	0	0.018	0.025	47.097	0.001	0.001	0.000	0.000	0.000	0.000
194	A	213	GLY	0	0.032	0.004	44.785	0.001	0.001	0.000	0.000	0.000	0.000
195	A	214	ILE	0	-0.036	-0.008	45.359	0.001	0.001	0.000	0.000	0.000	0.000
196	A	215	GLU	-1	-0.898	-0.957	47.758	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	216	LYS	1	0.910	0.955	44.687	0.030	0.030	0.000	0.000	0.000	0.000
198	A	217	THR	0	-0.005	-0.019	45.209	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	THR	0	0.009	-0.007	47.783	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	ARG	1	0.893	0.959	51.015	0.018	0.018	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.009	-0.006	46.600	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.032	-0.009	46.424	0.001	0.001	0.000	0.000	0.000	0.000
203	A	222	HIS	0	-0.013	0.005	50.930	0.001	0.001	0.000	0.000	0.000	0.000
204	A	223	HIS	0	-0.034	-0.009	50.513	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	ALA	0	-0.039	-0.009	51.350	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	ASN	0	-0.008	-0.009	53.264	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	226	ILE	0	0.025	0.019	48.638	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	SER	0	0.032	0.016	52.534	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.860	-0.943	52.918	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	229	SER	0	-0.044	-0.017	53.344	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	230	THR	0	0.039	0.005	47.655	0.000	0.000	0.000	0.000	0.000	0.000
212	A	231	GLN	0	-0.028	-0.016	48.529	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	232	GLN	0	0.067	0.037	49.192	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	233	ASN	0	-0.063	-0.036	47.009	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	234	ALA	0	0.038	0.012	44.539	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	235	PHE	0	0.006	0.011	44.273	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	236	LEU	0	-0.029	-0.025	45.421	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	237	GLU	-1	-0.935	-0.959	41.107	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	238	THR	0	-0.002	-0.013	40.106	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	MET	0	-0.004	0.015	40.315	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	240	ALA	0	-0.019	0.000	41.473	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	241	MET	0	-0.044	-0.011	36.272	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	242	CYS	0	-0.072	-0.028	36.378	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	243	GLY	0	-0.057	-0.023	38.060	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.047	-0.010	39.522	0.001	0.001	0.000	0.000	0.000	0.000
226	A	245	LYS	1	0.946	0.986	42.535	0.023	0.023	0.000	0.000	0.000	0.000
227	A	246	GLN	0	0.060	0.022	46.067	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	LEU	0	-0.046	-0.051	49.280	0.001	0.001	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.903	-0.951	49.388	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	249	ILE	0	-0.033	0.020	53.450	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	PRO	0	-0.009	-0.015	57.065	0.001	0.001	0.000	0.000	0.000	0.000
232	A	251	PRO	0	0.060	-0.004	54.170	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	PRO	0	0.005	-0.001	54.535	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	HIS	0	0.042	0.019	56.621	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	254	THR	0	-0.073	0.006	57.686	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	HIS	1	0.899	0.935	49.416	0.029	0.029	0.000	0.000	0.000	0.000
237	A	256	ILE	0	-0.006	-0.003	53.828	0.001	0.001	0.000	0.000	0.000	0.000
238	A	257	PRO	0	0.021	0.017	50.684	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	ILE	0	0.104	0.035	44.929	0.000	0.000	0.000	0.000	0.000	0.000
240	A	259	GLU	-1	-0.893	-0.930	49.132	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	260	LYS	1	0.826	0.911	51.120	0.025	0.025	0.000	0.000	0.000	0.000
242	A	261	MET	0	-0.036	-0.003	48.093	0.001	0.001	0.000	0.000	0.000	0.000
243	A	262	VAL	0	0.022	0.005	49.667	0.000	0.000	0.000	0.000	0.000	0.000
244	A	263	LYS	1	0.919	0.948	51.794	0.027	0.027	0.000	0.000	0.000	0.000
245	A	264	GLU	-1	-0.917	-0.957	54.973	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	265	VAL	0	-0.029	-0.011	51.557	0.000	0.000	0.000	0.000	0.000	0.000
247	A	266	LEU	0	0.003	0.021	52.125	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	LEU	0	0.010	-0.022	55.464	0.001	0.001	0.000	0.000	0.000	0.000
249	A	268	ALA	0	-0.056	-0.023	57.404	0.001	0.001	0.000	0.000	0.000	0.000
250	A	269	ASP	-1	-0.775	-0.813	57.087	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	270	LYS	1	0.872	0.913	59.152	0.022	0.022	0.000	0.000	0.000	0.000
252	A	271	THR	0	-0.033	-0.085	56.605	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	PHE	0	-0.157	-0.035	59.485	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	GLN	0	0.008	-0.019	57.550	0.000	0.000	0.000	0.000	0.000	0.000
255	A	274	ALA	0	-0.140	-0.134	62.320	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	PHE	0	0.224	0.286	62.385	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	LEU	0	-0.055	-0.057	64.232	0.001	0.001	0.000	0.000	0.000	0.000
258	A	277	VAL	0	-0.006	-0.019	67.613	0.001	0.001	0.000	0.000	0.000	0.000
259	A	278	THR	0	-0.035	-0.030	66.567	0.000	0.000	0.000	0.000	0.000	0.000
260	A	279	ASP	-1	-0.922	-0.946	65.754	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	280	PRO	0	-0.033	-0.048	60.935	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	281	SER	0	0.078	0.019	62.585	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	282	THR	0	-0.078	-0.013	57.948	0.000	0.000	0.000	0.000	0.000	0.000
264	A	283	SER	0	0.075	0.020	57.853	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	284	GLN	0	0.019	0.003	57.656	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	285	SER	0	0.009	0.000	55.099	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	MET	0	0.045	0.041	53.396	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	LEU	0	-0.024	-0.013	52.996	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	288	ALA	0	0.011	-0.010	53.551	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	289	GLU	-1	-0.844	-0.905	48.178	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	290	ILE	0	-0.015	-0.014	48.677	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	291	VAL	0	-0.028	-0.017	48.459	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	292	GLU	-1	-0.891	-0.941	45.942	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	293	ALA	0	0.007	0.015	44.401	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	294	ILE	0	-0.023	-0.028	43.717	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	295	SER	0	-0.007	-0.014	44.485	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	296	ASP	-1	-0.750	-0.850	41.207	-0.043	-0.043	0.000	0.000	0.000	0.000
278	A	297	GLN	0	0.054	0.033	39.388	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.007	0.015	39.986	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	299	PHE	0	0.022	-0.007	39.138	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	300	HIS	1	0.796	0.890	32.893	0.069	0.069	0.000	0.000	0.000	0.000
282	A	301	ALA	0	-0.035	-0.012	36.482	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	302	ILE	0	-0.047	-0.014	37.397	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	303	PHE	0	-0.072	-0.046	37.601	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	304	ARG	1	0.867	0.957	31.704	0.074	0.074	0.000	0.000	0.000	0.000
286	A	305	ILE	0	0.007	0.005	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	306	ASP	-1	-0.854	-0.944	34.385	-0.055	-0.055	0.000	0.000	0.000	0.000
288	A	307	PRO	0	-0.003	0.010	36.168	0.002	0.002	0.000	0.000	0.000	0.000
289	A	308	GLN	0	0.059	0.019	38.518	0.004	0.004	0.000	0.000	0.000	0.000
290	A	309	ALA	0	-0.042	-0.014	34.360	0.002	0.002	0.000	0.000	0.000	0.000
291	A	310	ILE	0	0.005	-0.004	36.124	0.002	0.002	0.000	0.000	0.000	0.000
292	A	311	GLN	0	-0.009	0.003	38.372	0.003	0.003	0.000	0.000	0.000	0.000
293	A	312	LYS	1	0.959	0.985	35.873	0.048	0.048	0.000	0.000	0.000	0.000
294	A	313	MET	0	0.059	0.041	35.973	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	ALA	0	-0.005	-0.010	37.817	0.003	0.003	0.000	0.000	0.000	0.000
296	A	315	GLU	-1	-0.933	-0.969	41.368	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	316	GLU	-1	-0.973	-1.001	35.734	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	317	GLN	0	0.004	-0.014	38.992	0.002	0.002	0.000	0.000	0.000	0.000
299	A	318	LEU	0	0.002	0.012	41.181	0.002	0.002	0.000	0.000	0.000	0.000
300	A	319	THR	0	-0.034	-0.016	41.736	0.002	0.002	0.000	0.000	0.000	0.000
301	A	320	THR	0	-0.013	0.017	38.677	0.003	0.003	0.000	0.000	0.000	0.000
302	A	321	LEU	0	-0.034	-0.023	41.592	0.002	0.002	0.000	0.000	0.000	0.000
303	A	322	HIS	0	-0.009	0.001	44.275	0.001	0.001	0.000	0.000	0.000	0.000
304	A	323	VAL	0	0.038	0.019	43.198	0.001	0.001	0.000	0.000	0.000	0.000
305	A	324	ARG	1	0.933	0.971	40.113	0.011	0.011	0.000	0.000	0.000	0.000
306	A	325	SER	0	-0.144	-0.074	45.038	0.001	0.001	0.000	0.000	0.000	0.000
307	A	326	GLU	-1	-0.917	-0.950	47.459	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	327	GLN	0	-0.067	-0.032	44.912	0.001	0.001	0.000	0.000	0.000	0.000
309	A	328	NME	0	-0.032	-0.010	49.083	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE )