FMO DATABASE

FMODB ID: R5NZ8

Calculation Name: 3HN2-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HN2

Chain ID: A

ChEMBL ID:

UniProt ID: Q39SB2

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:

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	304
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4328215.360898
FMO2-HF: Nuclear repulsion	4211797.144356
FMO2-HF: Total energy	-116418.216542
FMO2-MP2: Total energy	-116756.983745

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
4.014	0.41	13.742	-5.431	-4.708	-0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : -0.011

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	3	ILE	0	0.034	0.029	3.648	1.430	2.032	-0.008	-0.051	-0.543	-0.001
4	A	4	ALA	0	0.067	0.034	5.709	0.362	0.362	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.073	-0.026	7.976	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.061	0.019	11.450	0.060	0.060	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.035	0.000	14.245	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.030	0.001	16.216	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.008	0.006	17.449	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.014	-0.026	20.032	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.038	0.030	18.855	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.015	0.001	16.487	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.009	0.009	15.148	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.032	0.021	16.115	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.019	-0.031	15.828	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.050	0.031	12.288	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.010	-0.013	12.241	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.037	-0.022	14.762	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.014	0.006	10.797	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.044	0.019	9.911	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.872	0.959	11.103	0.169	0.169	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.068	-0.032	13.904	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.020	0.004	11.123	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.879	-0.948	7.798	-1.112	-1.112	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.876	-0.939	2.441	3.953	0.723	8.808	-2.991	-2.588	-0.025
26	A	26	VAL	0	-0.039	-0.010	4.267	-0.271	-0.302	0.001	-0.034	0.064	0.000
27	A	27	HIS	0	-0.045	-0.015	1.940	1.980	0.564	4.680	-2.136	-1.128	0.000
28	A	28	PHE	0	0.003	-0.010	7.026	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.019	0.017	10.782	0.062	0.062	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.045	-0.012	12.918	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.971	0.976	16.122	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.900	0.940	19.467	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.834	-0.928	20.263	0.042	0.042	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.003	0.008	14.435	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.927	-0.976	18.420	0.088	0.088	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.019	-0.005	21.063	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.014	-0.015	16.076	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.013	-0.002	16.525	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.044	-0.006	17.514	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.037	-0.033	20.839	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.034	0.057	17.290	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.060	-0.032	15.294	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.934	0.958	19.082	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.018	-0.007	19.018	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.006	0.005	22.076	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.022	-0.024	24.241	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.024	0.027	26.500	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.078	-0.040	25.452	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.002	0.002	26.446	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.819	-0.908	25.215	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.056	-0.039	17.207	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.002	-0.003	20.693	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.035	-0.007	13.918	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.008	-0.006	16.869	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.053	0.027	10.544	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	-0.007	12.039	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.897	0.961	4.630	-1.241	-1.206	0.000	-0.004	-0.031	0.000
58	A	58	GLY	0	0.010	0.016	9.638	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.002	0.002	7.375	0.105	0.105	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.936	0.958	12.506	-0.222	-0.222	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.008	0.008	14.359	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.029	0.010	11.839	0.057	0.057	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.899	-0.970	11.161	0.332	0.332	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.949	-0.980	11.597	0.380	0.380	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.086	-0.031	6.199	0.084	0.084	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.020	0.022	6.710	0.398	0.398	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.006	-0.010	6.751	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.041	-0.003	2.949	-0.246	0.190	0.261	-0.215	-0.482	-0.001
69	A	69	ASP	-1	-0.875	-0.918	4.992	-1.835	-1.835	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.042	-0.032	6.681	0.238	0.238	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.003	0.004	8.160	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.020	0.008	10.652	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.001	0.003	13.240	0.048	0.048	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.013	-0.029	16.109	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.064	-0.034	18.291	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.955	0.996	20.279	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.006	-0.021	24.016	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.015	-0.003	25.710	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.066	-0.034	23.109	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.070	0.017	23.172	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.027	-0.001	23.929	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.897	0.951	21.358	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.004	-0.039	19.593	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.964	-0.977	18.380	0.094	0.094	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.886	-0.958	18.292	0.113	0.113	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.046	-0.028	16.285	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.007	0.002	13.335	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.975	0.993	13.138	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.008	-0.005	12.405	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.023	-0.002	8.587	0.055	0.055	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.103	-0.041	8.966	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.825	-0.910	9.334	0.212	0.212	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-1.029	-1.029	11.244	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.021	0.012	11.872	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.056	-0.012	8.547	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.013	-0.016	10.524	0.099	0.099	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.020	-0.018	11.769	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.009	0.015	14.045	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.013	0.003	15.790	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.016	-0.005	17.090	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.014	0.016	20.327	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.019	0.011	22.738	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.002	0.006	26.515	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.006	-0.003	27.989	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.017	0.013	28.028	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.002	-0.007	22.879	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.829	-0.929	22.212	-0.069	-0.069	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.839	-0.936	22.886	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.024	0.008	24.138	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.018	0.002	17.982	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.007	0.011	20.322	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.079	-0.051	22.305	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.085	-0.037	20.131	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.045	-0.028	16.970	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.062	0.035	19.250	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.027	0.001	19.643	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.892	-0.944	19.206	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.890	0.965	13.322	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.065	-0.007	16.114	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.013	0.004	15.408	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.019	0.006	18.832	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.039	0.006	20.575	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.039	-0.008	21.471	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.048	0.023	21.871	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.049	-0.034	23.980	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.016	0.000	21.927	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.026	0.018	26.242	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.025	-0.006	24.832	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.013	0.035	26.817	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.924	0.931	22.342	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.050	-0.032	25.254	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.813	-0.895	25.808	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.119	-0.068	23.847	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.054	0.037	20.477	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.904	-0.943	21.451	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.069	-0.047	19.445	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.037	0.029	22.886	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.086	-0.058	23.901	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.029	-0.004	25.939	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.034	0.012	28.189	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.034	-0.018	27.579	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.057	0.037	23.997	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.957	1.013	22.832	0.073	0.073	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.011	-0.003	19.165	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.041	-0.016	23.195	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.010	0.000	18.174	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.054	0.010	22.103	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.847	-0.932	21.068	-0.137	-0.137	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.042	-0.021	21.856	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.003	-0.008	22.890	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.034	0.001	23.488	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.886	0.943	23.636	0.083	0.083	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.860	-0.921	21.332	-0.139	-0.139	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.013	-0.024	22.904	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.051	0.033	20.100	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.985	0.979	16.633	0.138	0.138	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.005	0.002	16.842	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.940	-0.994	19.365	-0.176	-0.176	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.968	-0.984	14.869	-0.367	-0.367	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.002	0.002	12.732	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.003	-0.010	15.692	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.067	-0.038	17.426	0.013	0.013	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.017	0.016	9.998	0.031	0.031	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.016	-0.007	15.006	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.885	0.942	16.978	0.215	0.215	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.048	-0.018	16.305	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.012	0.013	15.251	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.050	-0.018	17.252	0.028	0.028	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.056	-0.022	18.314	0.024	0.024	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.934	-0.970	21.068	-0.125	-0.125	0.000	0.000	0.000	0.000
171	A	171	CYS	0	0.001	0.013	20.469	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.920	0.964	22.676	0.120	0.120	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.018	-0.012	22.677	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.064	-0.027	24.966	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.828	-0.905	26.279	-0.101	-0.101	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.890	-0.961	28.656	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.001	23.791	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.962	0.979	27.446	0.046	0.046	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.851	0.925	30.032	0.057	0.057	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.053	0.031	28.268	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.800	0.902	23.158	0.075	0.075	0.000	0.000	0.000	0.000
182	A	182	TRP	0	0.022	-0.005	29.628	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.874	-0.931	32.333	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.891	0.961	26.737	0.063	0.063	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.022	-0.011	31.624	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.003	0.008	33.986	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.017	-0.008	32.945	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.003	-0.044	29.790	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.000	0.017	34.208	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.020	-0.004	37.139	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.038	0.012	36.796	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASN	0	0.043	0.002	32.308	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.040	0.026	35.697	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.025	-0.029	38.708	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.042	0.001	38.106	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.064	0.046	36.802	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.028	-0.002	38.808	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.066	-0.048	42.173	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.034	-0.008	41.083	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.059	-0.018	41.887	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.095	0.050	39.674	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.011	-0.013	37.654	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.047	0.023	40.761	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.025	-0.006	43.612	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.008	0.003	42.186	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.006	-0.015	41.862	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.008	0.022	45.929	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.955	0.980	49.091	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.799	-0.898	50.542	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.059	-0.057	52.050	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.004	0.000	48.019	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.941	0.977	46.294	0.023	0.023	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.911	0.958	47.755	0.014	0.014	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.017	-0.009	46.557	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.043	0.027	42.530	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.974	0.987	44.243	0.021	0.021	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.011	0.008	45.915	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.008	-0.021	41.492	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.031	-0.005	39.424	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.017	-0.002	42.073	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.792	-0.874	43.776	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.001	-0.002	37.390	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.025	0.014	39.399	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.023	-0.006	41.011	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.012	0.003	40.475	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.014	0.006	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.015	-0.037	38.214	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.038	0.003	40.729	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.005	-0.016	35.551	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.031	-0.015	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.042	-0.022	34.416	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.012	0.021	34.578	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.040	-0.022	35.661	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.062	0.020	37.713	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.029	-0.008	35.953	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.011	0.025	39.852	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.902	-0.971	42.276	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.008	0.011	44.762	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.055	0.008	34.908	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.041	-0.033	40.651	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.913	-0.965	42.728	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.821	-0.906	40.023	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.049	-0.020	34.871	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.112	-0.027	39.633	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.928	-0.966	42.838	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.049	0.001	32.943	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.048	-0.082	37.491	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.901	-0.951	39.048	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.048	-0.001	38.743	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.065	-0.026	33.584	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.004	0.006	37.905	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.968	-0.986	40.226	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.004	-0.001	31.101	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.967	0.978	35.592	0.014	0.014	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.028	-0.012	33.047	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.035	-0.018	28.964	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	MET	0	0.019	0.009	30.825	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.839	-0.936	33.132	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.008	0.015	30.938	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.879	-0.943	29.570	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.860	0.924	32.427	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.934	-0.972	35.905	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.945	-0.969	30.473	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.016	0.009	34.318	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.756	0.887	27.530	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.001	-0.008	29.837	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.066	0.024	31.050	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.862	-0.924	26.697	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.045	0.022	30.927	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.026	0.007	31.545	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.051	0.034	28.851	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.002	-0.006	30.242	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	PHE	0	0.030	0.001	32.638	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.846	0.900	35.667	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.006	-0.001	31.232	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.005	0.006	33.452	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.003	0.001	35.911	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.020	0.000	36.430	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.065	-0.044	30.868	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.050	0.031	37.467	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.005	-0.004	40.733	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.865	0.939	34.304	0.021	0.021	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.915	-0.952	39.648	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.060	-0.009	42.985	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.038	-0.024	42.967	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.044	-0.021	45.424	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	MET	0	0.010	0.000	39.716	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.024	0.009	45.303	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.850	0.911	45.943	0.017	0.017	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.017	0.013	39.705	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.897	-0.945	42.149	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	MET	0	-0.013	0.027	44.111	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.040	-0.010	40.796	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.016	0.000	39.669	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.002	-0.037	40.769	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.045	-0.033	43.500	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.040	-0.005	38.076	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.828	-0.899	39.339	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.079	-0.044	40.740	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.037	-0.013	42.273	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.060	-0.029	37.922	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.041	0.023	39.380	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-1.007	-1.008	41.791	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	NME	0	-0.021	0.009	43.635	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:1:ACE )