FMO DATABASE

FMODB ID: 76MVK

Calculation Name: 1BDF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BDF

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7Z4

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2502541.243194
FMO2-HF: Nuclear repulsion	2413676.598287
FMO2-HF: Total energy	-88864.644908
FMO2-MP2: Total energy	-89124.744936

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-16.963	-14.778	8.11	-4.861	-5.435	0.038

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.030

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	4	SER	0	-0.004	-0.021	1.886	-12.032	-10.279	8.065	-4.664	-5.154	0.036
4	A	5	VAL	0	0.001	0.004	3.800	-3.778	-3.346	0.045	-0.197	-0.281	0.002
5	A	6	THR	0	-0.089	-0.054	6.887	-0.364	-0.364	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.881	-0.923	8.042	3.285	3.285	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.039	0.023	7.479	-0.309	-0.309	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.025	-0.027	10.996	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.859	0.934	10.267	-1.704	-1.704	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.029	0.032	14.849	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.922	0.934	18.189	-0.368	-0.368	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.006	-0.005	20.965	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.056	-0.040	24.265	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.885	-0.929	26.542	0.144	0.144	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.049	-0.028	29.127	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.798	-0.883	31.673	0.103	0.103	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.004	-0.015	34.680	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.015	0.001	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.029	-0.028	38.703	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.011	0.002	39.036	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.025	-0.011	37.716	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.021	0.007	35.620	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.004	0.008	32.595	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.841	0.923	31.131	-0.106	-0.106	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.010	0.020	25.656	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.010	0.002	25.929	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.005	0.010	20.172	0.009	0.009	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.887	-0.970	22.565	0.327	0.327	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.005	-0.010	18.444	0.018	0.018	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.014	0.029	16.877	0.043	0.043	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.765	-0.835	13.159	1.099	1.099	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.855	0.906	16.405	-0.523	-0.523	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.009	0.009	16.130	0.071	0.071	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.006	-0.009	10.158	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.022	0.024	16.039	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.089	0.023	19.603	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.066	-0.021	13.252	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.025	0.008	13.956	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.044	0.021	17.318	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.024	-0.018	19.700	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.011	0.011	16.794	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.048	0.008	18.865	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.933	0.976	21.118	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.009	0.003	21.860	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.002	0.022	19.974	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.025	-0.020	23.402	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.048	-0.020	26.288	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.049	-0.026	25.963	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.057	-0.021	24.652	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.042	0.021	26.457	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.039	-0.040	27.811	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.065	0.055	30.926	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.021	-0.022	34.260	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.035	0.012	37.680	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.008	0.017	40.426	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.046	-0.029	41.516	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.837	-0.918	44.480	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.016	-0.013	48.082	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.869	-0.931	51.216	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.012	-0.013	54.475	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.792	-0.871	57.350	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.067	-0.035	60.753	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.017	-0.001	58.410	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.001	-0.001	59.644	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.026	0.002	56.799	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.877	-0.952	54.101	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.067	-0.032	57.232	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.059	-0.018	60.321	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.084	0.035	60.866	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.868	0.925	61.879	0.014	0.014	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.901	-0.938	64.077	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.020	-0.007	66.472	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.069	-0.037	60.086	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.070	-0.032	60.073	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.764	-0.867	56.979	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.845	-0.927	58.199	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.032	-0.015	56.210	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.010	0.012	53.894	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.893	-0.949	53.439	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.013	-0.001	53.480	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.005	-0.005	50.670	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.042	-0.031	48.420	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.021	-0.009	48.749	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.023	-0.021	48.614	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.855	0.934	44.707	0.024	0.024	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.068	-0.019	43.718	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.049	-0.021	45.072	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.011	0.016	40.997	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.024	-0.026	40.949	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.799	0.885	34.337	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.025	-0.001	37.919	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.020	-0.030	36.657	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.016	0.013	35.080	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	LYN	0	-0.006	0.007	35.987	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.897	-0.969	34.735	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.855	-0.948	37.597	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.020	0.011	41.311	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.010	-0.001	44.015	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.023	0.013	45.380	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.035	-0.022	49.183	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.032	0.017	52.975	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.002	0.013	54.906	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.862	0.918	58.456	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.030	0.013	60.509	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.003	0.006	64.201	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.001	0.025	65.387	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.011	-0.006	62.841	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.034	-0.024	57.269	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.037	-0.007	55.765	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.011	-0.018	52.964	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.042	0.007	48.555	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.031	-0.019	50.468	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.848	-0.913	52.097	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.045	-0.009	49.058	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.056	-0.022	51.585	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	HIS	0	-0.037	-0.023	49.792	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.811	-0.920	45.268	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.046	-0.016	46.112	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.912	-0.938	41.310	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.065	-0.040	41.747	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.837	-0.884	39.493	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.033	-0.036	42.379	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.026	0.023	39.886	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.856	0.933	42.964	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.060	0.025	45.973	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.014	-0.002	48.348	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.018	-0.018	47.914	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.001	-0.003	50.064	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.002	0.004	50.203	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.057	-0.036	53.384	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.022	-0.018	57.182	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.029	0.022	60.607	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.010	-0.013	63.555	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.873	-0.948	66.774	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.924	-0.982	68.173	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.107	-0.042	69.915	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.005	0.035	65.965	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.006	-0.036	63.628	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.044	-0.014	57.237	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.027	-0.003	58.649	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.024	-0.002	53.862	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.777	0.856	52.098	0.030	0.030	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.004	-0.012	47.306	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.830	0.933	44.497	0.057	0.057	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.011	0.008	41.102	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.012	-0.007	39.420	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.812	0.922	33.147	0.069	0.069	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.015	0.007	33.955	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.896	0.936	26.057	0.127	0.127	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.042	0.027	32.272	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.020	-0.012	33.513	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.004	0.017	36.280	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.064	0.014	38.860	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.075	0.049	42.514	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.019	0.007	45.064	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.156	-0.090	40.158	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.863	0.931	41.657	0.052	0.052	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.016	0.022	45.525	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.017	-0.004	46.868	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.046	-0.049	49.491	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.799	-0.869	52.271	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.971	-0.995	52.492	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.903	-0.961	55.764	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-1.001	-1.006	59.078	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.735	0.858	59.456	0.037	0.037	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.007	0.011	57.408	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.061	0.027	53.018	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.017	0.024	55.147	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.764	0.882	54.463	0.034	0.034	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.031	0.008	52.831	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.066	0.065	47.363	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.027	-0.009	46.017	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.844	-0.909	43.675	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.036	0.027	40.078	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	CYS	0	-0.023	-0.028	38.485	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.010	-0.012	34.956	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.036	-0.004	32.564	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.005	0.005	31.141	0.006	0.006	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.025	-0.022	29.697	0.011	0.011	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.826	-0.907	32.837	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.751	0.834	32.814	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.002	-0.004	26.638	0.005	0.005	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.031	-0.008	29.281	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.052	-0.035	23.022	0.015	0.015	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.001	0.008	26.860	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.040	-0.034	22.199	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.837	-0.925	24.542	0.215	0.215	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.035	0.033	25.193	0.019	0.019	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.000	0.010	23.646	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.876	0.919	25.681	-0.304	-0.304	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.042	0.020	22.542	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.930	-0.951	25.568	0.284	0.284	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.044	-0.018	18.737	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.798	0.851	15.571	-0.894	-0.894	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.021	-0.008	22.566	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.888	-0.916	20.169	0.501	0.501	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.028	-0.021	18.005	0.088	0.088	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.860	-0.932	20.643	0.360	0.360	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.876	0.958	21.891	-0.206	-0.206	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.045	-0.003	20.330	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.005	-0.007	23.371	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.026	-0.029	22.574	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.903	-0.954	27.026	0.087	0.087	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.050	-0.036	28.029	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.759	-0.834	31.719	0.038	0.038	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.062	-0.030	33.398	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.150	0.104	35.166	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.034	-0.035	36.961	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.096	-0.065	36.279	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.027	-0.008	29.465	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.831	-0.889	31.925	0.035	0.035	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.060	-0.003	30.278	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.797	-0.896	26.206	0.113	0.113	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.867	-0.948	26.098	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.057	0.028	26.711	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.023	-0.018	22.192	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.814	0.884	21.995	-0.098	-0.098	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.816	0.923	21.771	0.113	0.113	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.046	0.011	22.150	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.015	-0.022	17.860	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.055	-0.044	17.440	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.015	0.022	18.796	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.039	-0.017	14.676	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.022	-0.031	13.584	-0.078	-0.078	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.728	-0.860	14.034	-0.303	-0.303	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.045	-0.010	16.258	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.088	-0.048	10.338	-0.077	-0.077	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.869	-0.934	11.262	-0.703	-0.703	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.067	-0.021	12.696	-0.099	-0.099	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.079	-0.042	8.624	-0.099	-0.099	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.051	-0.001	7.374	-0.561	-0.561	0.000	0.000	0.000	0.000

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