FMO DATABASE

FMODB ID: J3949

Calculation Name: 4AKR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AKR

Chain ID: A

ChEMBL ID:

UniProt ID: P13022

Base Structure: X-ray

Registration Date: 2023-06-19

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3259153.639197
FMO2-HF: Nuclear repulsion	3154353.044101
FMO2-HF: Total energy	-104800.595097
FMO2-MP2: Total energy	-105105.485431

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:ALA)

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

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.
-7.95	-5.949	6.781	-3.936	-4.845	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.012

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	ASN	0	0.039	-0.009	3.581	-1.228	0.129	-0.003	-0.762	-0.592	0.002
4	A	5	GLN	0	0.023	0.008	6.286	0.533	0.533	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.783	-0.855	2.077	-8.996	-9.198	6.715	-3.001	-3.511	-0.030
6	A	7	LEU	0	-0.012	-0.012	3.205	0.882	1.603	0.071	-0.168	-0.624	-0.001
7	A	8	VAL	0	0.013	0.012	5.031	0.500	0.555	-0.001	-0.003	-0.052	0.000
8	A	9	GLN	0	-0.029	-0.008	7.126	0.195	0.195	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.021	-0.013	4.680	0.171	0.241	-0.001	-0.002	-0.066	0.000
10	A	11	ALA	0	0.029	0.012	8.279	0.051	0.051	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.032	-0.022	10.837	0.015	0.015	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.008	-0.002	11.680	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.016	0.026	11.006	0.021	0.021	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.022	0.018	14.840	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.046	-0.029	15.972	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.117	-0.068	16.529	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.010	0.035	19.334	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.033	0.014	21.263	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.012	-0.012	24.763	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.085	-0.060	27.789	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.710	-0.797	25.404	0.086	0.086	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.013	0.005	20.611	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.076	0.043	22.411	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.803	-0.870	23.277	0.038	0.038	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.022	0.010	18.354	0.010	0.010	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.040	-0.031	18.615	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.078	-0.044	18.712	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.897	-0.941	17.500	0.118	0.118	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.036	-0.030	13.201	0.012	0.012	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.877	0.933	13.967	0.108	0.108	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.031	0.003	15.394	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.054	-0.034	11.457	0.035	0.035	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.049	-0.009	10.090	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.018	-0.009	7.431	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.017	0.001	10.721	0.017	0.017	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.785	-0.884	12.960	-0.213	-0.213	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.063	-0.035	14.760	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.029	-0.016	8.740	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.037	0.020	10.906	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.043	-0.026	14.054	0.084	0.084	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.004	-0.005	15.493	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.008	0.011	13.350	0.019	0.019	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.046	0.036	16.206	0.044	0.044	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.053	0.035	18.348	0.024	0.024	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.015	-0.002	19.084	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.038	-0.028	16.357	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.008	-0.009	18.562	0.022	0.022	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.825	0.908	21.852	0.100	0.100	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.794	-0.855	20.925	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.004	0.019	21.723	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.010	-0.026	23.553	0.016	0.016	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.010	-0.023	26.449	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.079	-0.042	24.723	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.003	0.006	25.082	0.010	0.010	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.065	-0.021	28.674	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.021	0.023	28.957	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.006	-0.002	31.907	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.021	-0.004	34.179	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.002	-0.014	36.637	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.013	0.012	39.714	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.046	-0.065	41.939	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.864	0.937	45.072	0.022	0.022	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.030	0.033	44.941	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.026	-0.001	40.675	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.008	0.010	39.151	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.021	-0.018	35.674	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.012	0.020	30.631	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.017	-0.035	31.741	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.869	0.887	25.240	0.030	0.030	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.815	-0.862	31.469	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.013	0.007	34.814	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.814	-0.839	29.299	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.038	-0.006	33.770	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.022	0.001	32.858	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.033	-0.019	25.598	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.010	-0.025	28.063	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.858	-0.923	31.221	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.029	-0.045	29.593	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.009	0.011	35.974	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.771	-0.881	39.292	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.012	-0.034	41.552	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.861	0.955	44.668	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.090	-0.057	44.355	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.895	0.942	46.518	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.027	-0.025	42.528	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.034	-0.017	38.698	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.012	-0.011	36.443	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.010	0.015	34.228	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.006	-0.013	29.037	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.810	-0.898	27.774	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.039	-0.004	25.160	0.009	0.009	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.032	-0.020	22.090	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.781	0.879	24.810	0.067	0.067	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.070	-0.043	25.230	0.018	0.018	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.804	-0.887	29.050	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.008	-0.005	32.550	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.029	-0.016	33.114	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.003	-0.002	36.057	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.795	-0.875	38.835	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.799	0.906	39.914	0.046	0.046	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.019	0.004	44.132	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.042	-0.012	44.710	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.054	-0.048	45.446	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.004	-0.010	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.760	-0.863	41.110	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.020	0.008	43.689	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.745	-0.834	44.301	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.010	-0.036	47.797	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.849	-0.903	50.462	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.016	0.026	46.792	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.780	-0.869	48.762	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.013	-0.005	51.037	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.029	-0.012	50.699	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.771	0.848	45.163	0.015	0.015	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.008	-0.004	48.766	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.021	0.019	51.107	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.002	-0.029	47.188	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.800	-0.891	46.582	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.938	-0.950	48.388	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.858	-0.924	50.253	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.013	0.007	44.987	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.046	-0.030	46.514	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.842	0.908	47.965	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.043	-0.038	44.165	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	CYS	0	-0.010	-0.014	43.424	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.045	-0.030	45.629	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.992	-0.975	48.067	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.038	-0.023	45.655	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.057	-0.043	40.585	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.035	0.028	43.379	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.026	-0.007	39.584	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.051	-0.032	40.032	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.002	0.015	38.809	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.020	-0.010	39.588	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.009	-0.003	38.935	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.005	0.014	40.983	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.037	0.031	37.249	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.007	-0.019	42.310	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.053	-0.045	41.039	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.811	0.870	44.331	0.026	0.026	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.023	-0.013	42.311	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.026	0.016	44.736	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.926	-0.968	44.134	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.060	-0.039	48.326	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.022	-0.005	47.425	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.888	0.939	38.282	0.022	0.022	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.028	-0.016	44.072	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.058	-0.054	37.712	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.003	0.004	41.148	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.029	-0.008	36.139	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.040	0.011	37.935	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.034	-0.022	33.690	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.011	0.010	36.173	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	CYS	0	0.016	0.001	33.140	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.039	-0.014	34.374	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.011	-0.045	29.100	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.914	0.969	34.220	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.117	0.065	31.426	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.026	-0.014	33.183	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.060	-0.024	36.063	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.010	0.018	31.350	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	TYR	0	0.012	0.003	32.101	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.033	-0.038	29.112	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.030	0.001	32.014	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.882	0.938	29.760	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.010	0.012	33.206	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.825	0.894	27.227	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.007	-0.023	34.684	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.005	0.000	34.041	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	TRP	0	-0.053	-0.027	37.216	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.012	0.004	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	CYS	0	-0.043	-0.028	41.011	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.018	0.012	43.416	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.000	0.000	46.082	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	LYS	1	1.049	1.041	49.774	0.006	0.006	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.003	-0.007	52.133	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.020	0.015	54.623	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.041	-0.018	56.660	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.010	0.015	55.174	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.028	-0.030	52.424	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.004	0.005	48.092	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.021	-0.016	44.735	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.031	0.014	44.273	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.008	0.014	39.451	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.055	0.018	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.906	0.946	29.089	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.010	0.005	35.677	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.014	-0.016	27.977	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.014	0.025	32.791	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.015	-0.009	28.118	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.022	0.013	30.643	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.782	0.883	25.980	-0.101	-0.101	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.031	-0.040	29.715	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.041	-0.051	27.930	0.010	0.010	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.824	-0.869	29.842	0.078	0.078	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.949	-0.967	30.358	0.109	0.109	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.006	-0.017	27.869	0.007	0.007	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.008	-0.003	23.447	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.019	0.001	27.033	0.011	0.011	0.000	0.000	0.000	0.000
200	A	201	GLN	0	-0.022	-0.031	23.490	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.016	0.016	28.662	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.010	-0.006	26.153	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	204	THR	0	0.005	0.009	29.631	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.016	-0.003	28.960	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.043	-0.009	32.355	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.003	0.000	33.768	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.906	0.953	37.292	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.016	0.004	41.047	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.014	0.003	43.599	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.026	-0.022	47.086	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.027	-0.004	50.043	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.071	0.022	52.891	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.035	-0.002	53.330	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.011	-0.003	55.194	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.813	-0.894	57.443	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.023	-0.003	55.034	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.074	0.028	54.959	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.012	-0.019	56.068	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.059	-0.027	52.016	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.040	0.039	51.329	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.034	0.012	51.681	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.025	-0.039	53.527	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.033	0.041	48.754	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.058	0.009	45.659	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.863	0.959	49.716	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.035	-0.018	49.613	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.010	-0.003	44.205	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.076	0.037	45.863	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.928	0.976	47.914	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.050	-0.031	44.563	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.723	-0.808	41.148	0.022	0.022	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.062	0.053	44.119	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.038	-0.021	46.253	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.033	-0.012	38.505	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	HIS	0	0.004	0.001	41.995	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.011	-0.013	43.224	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.069	-0.043	42.714	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.020	-0.019	37.355	0.004	0.004	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.828	-0.906	41.022	0.046	0.046	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.029	-0.023	43.517	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.033	-0.025	38.146	0.005	0.005	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.060	0.035	36.922	0.006	0.006	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.024	0.020	40.903	0.003	0.003	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.004	-0.002	42.146	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.016	0.021	36.336	0.004	0.004	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.032	0.013	39.881	0.004	0.004	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.893	-0.952	41.189	0.060	0.060	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.057	-0.049	42.058	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.005	-0.015	36.092	0.003	0.003	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.018	0.006	37.079	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.824	0.895	39.169	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.086	-0.022	40.647	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.015	0.028	34.993	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.932	0.962	38.096	-0.097	-0.097	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.929	0.967	40.073	-0.073	-0.073	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.047	0.028	43.141	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.027	-0.024	45.055	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.052	0.038	46.924	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.011	-0.007	47.958	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	261	ASN	0	0.024	0.014	50.372	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.928	0.964	51.373	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.045	0.020	51.331	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.931	0.960	46.162	-0.069	-0.069	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.040	0.015	44.628	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ASN	0	0.001	0.008	48.691	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	TRP	0	0.075	0.005	42.464	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	GLN	0	-0.001	0.022	48.428	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.933	0.979	51.196	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	270	VAL	0	0.008	0.010	46.972	0.003	0.003	0.000	0.000	0.000	0.000

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