FMO DATABASE

FMODB ID: 2N8ZR

Calculation Name: 4EQY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQY

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SWY6

Base Structure: X-ray

Registration Date: 2023-09-23

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3114198.238028
FMO2-HF: Nuclear repulsion	3017077.049459
FMO2-HF: Total energy	-97121.188569
FMO2-MP2: Total energy	-97406.559631

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-6.958	-1.88	0.395	-2.423	-3.052	0.004

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	A	5	ILE	0	0.053	0.040	2.797	-0.398	2.097	0.049	-1.253	-1.292	0.003
4	A	6	HIS	0	0.045	0.043	3.100	0.670	2.036	0.120	-0.681	-0.805	-0.005
5	A	7	PRO	0	-0.008	-0.019	2.891	-2.677	-1.460	0.226	-0.489	-0.955	0.006
6	A	8	THR	0	-0.034	-0.027	5.832	-0.674	-0.674	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.032	-0.002	7.819	-0.235	-0.235	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.032	-0.022	9.592	0.121	0.121	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.017	0.011	8.745	-0.100	-0.100	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.831	-0.897	11.706	0.055	0.055	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.050	-0.044	15.158	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.022	0.017	16.121	0.007	0.007	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.008	0.023	13.934	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.088	-0.047	14.700	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.011	-0.005	9.894	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	18	HIS	0	0.061	0.062	12.377	-0.086	-0.086	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.867	-0.945	9.364	-0.654	-0.654	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.111	-0.091	8.058	-0.277	-0.277	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.002	0.027	9.782	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.908	-0.936	6.580	-2.689	-2.689	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.012	-0.005	7.242	0.450	0.450	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.009	0.013	7.305	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.016	-0.033	8.758	0.154	0.154	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.004	-0.015	9.949	-0.100	-0.100	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.003	0.031	11.419	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.019	-0.015	12.195	0.079	0.079	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.005	-0.005	12.251	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.077	0.039	14.583	0.033	0.033	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.050	-0.064	17.433	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.091	-0.039	18.691	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.016	0.013	17.135	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.021	-0.015	17.496	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.043	-0.024	13.519	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.050	0.025	15.413	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.005	-0.008	13.928	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.710	0.794	12.504	0.560	0.560	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.025	0.008	13.498	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.049	-0.026	11.485	-0.132	-0.132	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.018	0.007	11.851	0.158	0.158	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.006	-0.001	11.848	-0.107	-0.107	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.008	-0.025	12.710	0.058	0.058	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.055	-0.055	13.617	0.044	0.044	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.031	-0.004	15.455	0.040	0.040	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.011	0.005	15.676	0.012	0.012	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.001	0.006	15.636	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.874	-0.954	17.777	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.070	0.044	20.573	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.023	-0.005	22.249	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.014	-0.023	20.773	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.040	-0.021	20.839	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.033	-0.017	17.804	0.013	0.013	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.071	0.042	19.287	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.788	-0.890	17.676	-0.467	-0.467	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.822	-0.887	16.792	-0.462	-0.462	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.045	-0.023	17.758	0.049	0.049	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.924	0.958	15.577	0.469	0.469	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.031	0.015	16.603	0.070	0.070	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.007	0.003	16.334	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.007	0.025	13.853	0.005	0.005	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.032	-0.031	17.715	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.011	0.013	19.032	0.019	0.019	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.027	-0.004	19.691	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.014	-0.013	20.022	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.063	0.018	21.146	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.002	0.019	23.789	0.013	0.013	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.956	0.980	25.629	0.028	0.028	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.019	-0.005	28.807	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.019	0.015	32.114	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.821	-0.915	34.213	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	72	MET	0	0.008	0.005	37.180	0.002	0.002	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.826	0.896	39.640	0.050	0.050	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.039	-0.004	30.605	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.745	0.849	36.015	0.030	0.030	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.846	-0.937	31.246	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.772	-0.881	31.924	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.016	0.013	29.291	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.069	-0.048	30.030	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.960	0.972	27.295	0.097	0.097	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.013	-0.001	23.684	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.034	-0.012	25.048	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.023	-0.010	22.144	0.010	0.010	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.076	0.049	23.417	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.813	-0.905	21.850	-0.330	-0.330	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.721	0.808	21.071	0.299	0.299	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.036	0.005	22.067	0.032	0.032	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.054	-0.021	21.164	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.020	0.010	21.182	0.036	0.036	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.843	0.905	20.914	0.250	0.250	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.754	-0.850	19.538	-0.279	-0.279	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.018	-0.016	22.494	0.014	0.014	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.038	-0.008	23.227	0.012	0.012	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.015	-0.020	24.320	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.014	0.008	24.057	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	HIS	0	0.028	0.012	25.749	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.036	0.035	26.444	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.008	-0.001	28.828	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.074	-0.066	32.489	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.019	-0.023	35.459	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.050	-0.022	37.572	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.797	-0.860	37.586	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.025	-0.024	36.187	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.005	0.002	34.395	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.085	-0.055	29.409	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.012	0.001	29.083	0.007	0.007	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.033	-0.024	29.093	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.004	-0.001	25.883	0.007	0.007	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.041	0.030	27.743	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.759	-0.867	26.213	-0.246	-0.246	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.807	-0.890	25.553	-0.230	-0.230	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.045	-0.017	26.621	0.022	0.022	0.000	0.000	0.000	0.000
111	A	113	TRP	0	-0.023	-0.014	23.930	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.010	0.000	25.657	0.022	0.022	0.000	0.000	0.000	0.000
113	A	115	MET	0	-0.023	-0.004	25.522	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.053	0.023	25.478	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.031	-0.039	26.590	0.009	0.009	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.059	0.003	28.281	0.010	0.010	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.009	0.012	28.262	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.018	0.001	28.253	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.071	0.032	30.167	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	HIS	1	0.874	0.938	32.023	0.061	0.061	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.724	-0.831	32.702	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	124	CYS	0	-0.094	-0.019	32.527	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.802	0.888	32.847	0.080	0.080	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.024	-0.018	31.072	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.048	0.031	31.905	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.037	0.008	30.444	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	129	HIS	0	-0.030	-0.021	29.735	0.019	0.019	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.055	-0.008	31.391	0.009	0.009	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.039	-0.020	30.697	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.011	0.001	30.140	0.014	0.014	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.010	-0.032	30.419	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.008	-0.019	30.328	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.030	-0.032	30.804	0.009	0.009	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.009	0.023	32.656	0.008	0.008	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.052	-0.038	32.820	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.023	-0.011	33.210	0.008	0.008	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.026	0.014	34.721	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.055	0.018	35.850	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	HIS	0	-0.055	-0.062	36.481	0.006	0.006	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.032	-0.001	36.808	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.860	-0.913	36.710	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.025	-0.021	34.474	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.046	0.027	35.916	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.796	-0.911	34.687	-0.134	-0.134	0.000	0.000	0.000	0.000
145	A	147	TRP	0	0.003	-0.009	33.843	0.010	0.010	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.005	0.018	35.955	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.026	-0.017	35.518	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.028	0.020	35.498	0.009	0.009	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.010	0.019	35.397	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.030	0.004	35.067	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	MET	0	-0.026	-0.005	35.444	0.005	0.005	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.013	0.001	37.337	0.007	0.007	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.017	0.019	37.503	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.029	-0.016	38.543	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.029	-0.027	39.608	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.028	0.012	40.276	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	TYR	0	-0.004	-0.012	40.722	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.058	-0.006	42.024	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.821	0.907	41.050	0.064	0.064	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.013	-0.010	38.633	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.068	0.039	40.274	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.060	0.035	39.567	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.002	-0.012	38.807	0.006	0.006	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.060	-0.017	40.596	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.050	-0.031	40.107	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	168	LEU	0	0.011	0.013	40.050	0.006	0.006	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.032	0.007	40.115	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.032	0.021	39.539	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.035	-0.009	39.968	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.045	-0.021	41.652	0.006	0.006	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.028	-0.013	42.108	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.008	0.010	42.021	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.036	-0.004	43.938	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.040	-0.017	46.571	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.709	-0.830	45.352	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.015	-0.007	42.377	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	PRO	0	0.013	0.003	44.966	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	PRO	0	0.031	0.027	44.062	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	PHE	0	-0.001	-0.015	43.906	0.003	0.003	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.053	-0.009	45.337	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.015	-0.001	44.592	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.019	0.000	44.960	0.005	0.005	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.017	0.008	44.811	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.047	0.042	46.071	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.036	0.024	45.985	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.894	0.931	47.953	0.051	0.051	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.016	-0.004	45.655	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.835	-0.871	47.804	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.017	0.004	49.360	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	HIS	0	-0.001	-0.001	48.492	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.005	0.003	50.141	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.017	0.015	48.119	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.011	0.003	40.919	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.013	-0.023	44.635	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.733	-0.840	43.605	-0.085	-0.085	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.045	0.004	40.656	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.007	0.004	40.785	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.861	0.894	42.909	0.081	0.081	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.832	0.887	39.121	0.105	0.105	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.837	0.933	36.111	0.117	0.117	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.012	0.019	39.747	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.033	-0.009	41.571	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.014	-0.035	45.405	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.002	-0.024	48.720	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.850	-0.923	51.434	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.046	0.032	49.013	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.019	0.000	46.669	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.081	-0.021	50.483	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.058	0.046	53.334	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.058	0.028	47.857	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.881	0.923	52.096	0.065	0.065	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.054	-0.014	54.074	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.069	0.043	53.567	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.052	-0.046	52.136	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.865	0.911	54.549	0.052	0.052	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.036	0.029	58.240	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.006	0.018	52.839	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	TYR	0	-0.057	-0.062	52.034	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.868	0.938	55.735	0.050	0.050	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.007	-0.001	60.476	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.031	-0.015	63.000	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.015	0.019	61.719	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.025	-0.042	62.541	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.005	-0.025	55.872	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.932	-0.952	59.568	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.792	-0.866	61.920	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.020	-0.009	58.488	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.864	0.926	55.239	0.046	0.046	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.031	0.030	58.621	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	GLN	0	0.021	-0.007	61.234	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.049	-0.027	54.617	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.001	-0.015	56.974	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.915	-0.938	58.196	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.067	-0.030	56.774	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.096	-0.050	54.422	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	GLN	0	-0.082	-0.045	55.590	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.023	-0.003	57.906	0.002	0.002	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.009	-0.005	57.824	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	GLY	0	-0.028	-0.027	55.743	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.855	-0.893	50.575	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	243	GLY	0	-0.052	-0.034	50.576	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.774	-0.853	52.010	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.051	0.012	48.167	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.023	-0.006	47.829	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.012	-0.018	48.812	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.885	0.931	50.683	0.062	0.062	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.004	0.006	46.026	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.050	-0.034	47.997	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.028	0.012	49.651	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.766	-0.866	48.964	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.016	0.015	43.437	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	VAL	0	-0.028	-0.017	48.362	0.001	0.001	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.867	-0.931	51.631	-0.046	-0.046	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.044	-0.032	47.850	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.071	-0.052	48.495	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.008	-0.003	46.320	0.004	0.004	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.855	0.930	45.665	0.056	0.056	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.028	0.036	49.795	0.002	0.002	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.006	0.000	49.361	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.005	0.003	47.439	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.843	0.880	50.786	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)