FMO DATABASE

FMODB ID: 6Y9LZ

Calculation Name: 3LRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LRA

Chain ID: A

ChEMBL ID:

UniProt ID: Q12959

Base Structure: X-ray

Registration Date: 2023-09-24

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3197822.050601
FMO2-HF: Nuclear repulsion	3097264.892481
FMO2-HF: Total energy	-100557.15812
FMO2-MP2: Total energy	-100856.665594

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:PRO)

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

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.
-5.535	-1.242	1.084	-2.006	-3.373	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.007

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	ARG	1	0.878	0.919	3.809	0.739	2.121	-0.012	-0.467	-0.904	0.003
4	A	5	LYS	1	0.874	0.926	5.468	1.228	1.228	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.009	0.002	8.680	0.088	0.088	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.771	-0.852	7.577	-0.876	-0.876	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.004	-0.013	8.473	0.201	0.201	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.004	-0.007	11.154	0.114	0.114	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.791	0.871	13.548	0.259	0.259	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.014	-0.015	13.059	0.058	0.058	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.024	0.001	15.043	0.054	0.054	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.017	0.010	17.003	0.015	0.015	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.011	-0.013	16.656	0.025	0.025	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.035	-0.010	17.024	0.022	0.022	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.872	-0.967	20.116	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.892	-0.931	22.742	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.011	-0.007	21.411	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.885	0.969	24.430	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.077	-0.049	26.231	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.854	0.937	26.454	0.020	0.020	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.019	0.011	27.516	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.075	-0.034	31.542	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	24	GLN	0	0.042	0.016	34.478	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.064	-0.028	35.655	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.889	-0.946	30.691	0.068	0.068	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.698	-0.853	30.368	0.044	0.044	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.845	0.906	30.423	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.025	-0.033	28.773	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.116	0.067	24.550	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.915	0.961	25.312	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.064	-0.032	25.791	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.000	0.008	23.074	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.050	0.011	21.450	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.885	-0.929	21.486	0.011	0.011	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.864	0.933	20.989	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.053	0.024	15.810	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.010	0.048	17.367	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.056	-0.041	18.834	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.019	-0.012	14.870	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.020	-0.029	11.890	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.033	-0.015	15.448	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.057	-0.009	17.158	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.021	-0.004	16.898	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.024	-0.001	15.743	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.050	0.013	10.738	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.004	-0.007	11.893	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.040	0.018	12.238	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.020	-0.006	9.934	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.002	0.003	7.036	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.754	-0.836	7.038	-0.844	-0.844	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.016	-0.002	8.663	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.037	-0.029	2.642	-1.015	0.593	1.085	-1.295	-1.399	-0.013
53	A	54	GLU	-1	-0.838	-0.918	3.709	-2.832	-2.430	0.006	-0.089	-0.319	0.000
54	A	55	PHE	0	-0.066	-0.040	4.801	-0.237	-0.154	-0.001	-0.002	-0.080	0.000
55	A	56	TYR	0	-0.059	-0.036	7.379	0.076	0.076	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.977	-0.977	3.827	-1.701	-1.465	0.002	-0.054	-0.183	0.000
57	A	58	VAL	0	-0.020	0.009	4.862	0.368	0.413	-0.001	-0.006	-0.038	0.000
58	A	59	THR	0	-0.058	-0.056	4.599	0.479	0.763	-0.001	-0.010	-0.273	0.000
59	A	60	LEU	0	-0.044	-0.011	6.520	-0.261	-0.261	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.053	-0.027	7.968	-0.162	-0.162	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.810	-0.893	6.098	0.149	0.149	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.025	-0.027	9.046	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.034	0.013	11.471	0.063	0.063	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.761	0.872	13.755	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.040	0.019	10.284	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.837	-0.922	13.846	0.671	0.671	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.038	-0.018	15.914	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.059	-0.034	14.274	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.054	-0.013	11.557	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.001	-0.007	17.710	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.024	0.022	21.462	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.030	-0.031	23.448	0.016	0.016	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.048	0.031	21.859	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.026	0.006	19.355	0.016	0.016	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.851	-0.923	19.421	0.380	0.380	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.084	-0.042	20.168	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.038	0.035	21.477	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.059	-0.045	15.641	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.049	-0.015	14.255	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.846	-0.940	17.391	0.334	0.334	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.053	-0.017	19.221	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.061	0.021	13.124	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.010	0.010	16.467	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.058	-0.028	17.323	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.017	0.001	18.342	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.021	0.005	16.121	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.005	0.008	19.132	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.031	-0.031	22.364	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.015	0.000	20.226	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.016	0.019	22.369	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	PRO	0	-0.097	-0.052	23.704	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.039	-0.028	26.187	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.038	0.010	21.346	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.927	-0.947	24.605	0.014	0.014	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.028	-0.044	21.789	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.056	-0.037	21.793	0.016	0.016	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.865	-0.918	16.574	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.772	-0.875	17.391	-0.080	-0.080	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.016	0.013	17.301	0.021	0.021	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.000	-0.016	15.960	0.030	0.030	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.067	0.040	10.793	0.049	0.049	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.040	-0.032	12.883	0.040	0.040	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.061	-0.057	14.222	0.068	0.068	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.941	-0.945	10.023	0.297	0.297	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.079	-0.015	7.067	0.150	0.150	0.000	0.000	0.000	0.000
106	A	107	PHE	0	-0.008	-0.018	10.392	0.189	0.189	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.043	0.020	13.187	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.856	-0.931	11.299	1.122	1.122	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.860	0.902	7.486	-1.124	-1.124	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.031	0.039	3.677	0.224	0.477	0.006	-0.083	-0.177	0.000
111	A	112	LEU	0	0.060	0.024	5.813	-0.810	-0.810	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.001	0.004	7.577	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.003	-0.002	8.225	-0.120	-0.120	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.002	0.011	6.225	-0.220	-0.220	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.031	-0.003	9.082	-0.177	-0.177	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.871	0.938	12.394	-0.564	-0.564	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.025	0.018	10.214	-0.081	-0.081	0.000	0.000	0.000	0.000
118	A	119	HIS	0	-0.013	-0.016	13.212	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.853	-0.934	14.837	0.134	0.134	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.804	0.927	16.960	-0.243	-0.243	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.008	-0.015	14.822	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.057	0.031	18.517	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.078	-0.047	20.384	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.051	0.021	20.536	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.834	-0.897	21.429	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.854	0.937	23.798	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.110	-0.067	26.313	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.017	0.001	26.190	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.015	0.010	28.062	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.014	-0.020	30.450	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.002	0.018	30.625	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.070	-0.041	32.793	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.056	-0.033	34.435	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.049	-0.001	30.819	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.041	0.040	31.962	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.039	-0.043	31.868	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.003	0.003	30.332	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.041	0.024	32.489	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.005	0.012	35.422	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.025	-0.037	34.846	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.879	-0.949	34.839	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.891	-0.912	37.845	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.076	-0.053	40.354	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.004	-0.019	39.380	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.875	-0.909	41.352	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.879	-0.961	43.358	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.049	-0.035	42.772	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.045	-0.024	42.043	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.113	-0.045	46.505	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.854	0.928	49.465	0.029	0.029	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.014	-0.005	50.839	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.029	0.008	47.240	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.099	0.053	49.561	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.013	-0.037	48.359	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.783	-0.873	45.889	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.014	0.010	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.911	0.957	44.062	0.029	0.029	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.859	-0.908	40.966	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.060	0.039	39.367	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.021	0.019	39.124	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.889	0.957	38.433	0.038	0.038	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.010	-0.009	35.703	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.011	0.011	34.260	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.005	0.007	33.901	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.807	0.888	31.253	0.050	0.050	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.000	-0.008	26.555	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.062	0.029	26.264	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.004	-0.003	27.318	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.913	0.955	29.168	0.088	0.088	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.034	0.030	23.826	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.001	0.020	25.496	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.022	-0.018	27.000	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.002	-0.016	24.798	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.033	-0.001	21.732	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.090	-0.055	24.257	0.012	0.012	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.707	-0.839	27.290	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.026	0.031	21.633	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.017	-0.017	22.016	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.044	-0.010	24.494	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.102	-0.079	27.430	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.830	0.927	24.302	0.009	0.009	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.032	-0.022	23.520	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.038	-0.049	13.481	0.019	0.019	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.812	-0.912	18.751	-0.224	-0.224	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.005	0.023	12.473	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.931	-0.959	15.968	-0.193	-0.193	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.024	-0.039	18.832	0.007	0.007	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.025	0.001	11.798	0.022	0.022	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.012	0.001	12.867	0.021	0.021	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.037	0.011	17.114	0.032	0.032	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.048	0.024	17.787	0.023	0.023	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.006	-0.007	16.565	0.026	0.026	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.058	-0.017	19.185	0.012	0.012	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.055	-0.027	21.672	0.015	0.015	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.035	-0.006	22.450	0.012	0.012	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.798	-0.879	23.192	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.073	0.034	22.931	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.023	0.003	25.686	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.816	0.887	28.830	0.039	0.039	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.022	0.024	25.741	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.832	-0.897	29.300	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.937	0.965	31.202	0.010	0.010	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.799	-0.862	31.821	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.032	0.006	30.786	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.026	-0.007	34.197	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.776	0.855	36.999	0.024	0.024	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.009	-0.009	36.576	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.016	0.005	36.386	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.886	-0.923	39.948	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.091	-0.052	40.720	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.004	0.006	39.474	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.822	-0.889	43.397	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.763	0.865	45.851	0.020	0.020	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.008	-0.001	45.190	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.031	-0.012	45.151	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.815	0.884	46.939	0.012	0.012	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.044	-0.011	51.801	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.012	0.001	53.324	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.907	-0.942	52.783	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.078	-0.025	47.709	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.020	-0.020	50.388	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.037	0.015	46.283	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	GLN	0	0.053	0.035	46.593	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.856	0.919	42.476	0.038	0.038	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.021	0.030	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	GLN	0	0.074	0.041	42.353	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.045	-0.034	40.672	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.037	0.016	35.741	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.020	-0.033	37.704	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.936	0.954	39.009	0.014	0.014	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.030	-0.008	33.435	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.005	-0.015	33.201	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	GLN	0	0.010	0.022	34.521	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.012	0.017	33.607	0.006	0.006	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.913	-0.964	33.342	0.015	0.015	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.012	0.020	26.998	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	CYS	0	-0.010	-0.008	28.882	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	ASN	0	-0.014	-0.013	28.894	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.070	0.045	27.127	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.040	-0.021	23.936	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.803	0.875	23.797	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.900	-0.927	24.690	0.032	0.032	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.014	-0.011	19.908	0.008	0.008	0.000	0.000	0.000	0.000
244	A	245	TYR	0	-0.058	-0.044	19.608	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.917	-0.969	20.194	0.026	0.026	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.039	-0.029	19.354	0.016	0.016	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.006	-0.011	14.692	0.014	0.014	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.031	-0.020	15.869	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.853	-0.895	18.197	0.080	0.080	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.100	-0.068	13.993	0.007	0.007	0.000	0.000	0.000	0.000
251	A	252	VAL	0	0.012	0.006	10.686	0.031	0.031	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.935	-0.940	13.025	-0.145	-0.145	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.035	0.023	13.419	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.063	-0.036	15.516	-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:2:PRO)