FMO DATABASE

FMODB ID: 5J97Z

Calculation Name: 4J0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0F

Chain ID: A

ChEMBL ID:

UniProt ID: P34439

Base Structure: X-ray

Registration Date: 2023-09-20

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3795212.306296
FMO2-HF: Nuclear repulsion	3684067.862336
FMO2-HF: Total energy	-111144.443961
FMO2-MP2: Total energy	-111464.573757

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:9:GLN)

Summations of interaction energy for fragment #1(A:9: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.
-4.211	-0.186	2.682	-3.097	-3.61	-0.006

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.028

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	11	ILE	0	0.013	0.037	3.431	-2.010	1.293	-0.010	-1.553	-1.740	-0.003
4	A	12	ARG	1	0.885	0.929	2.566	0.751	1.473	2.692	-1.544	-1.870	-0.003
5	A	13	ASN	0	-0.033	-0.023	6.395	0.572	0.572	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.024	0.012	9.573	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.008	0.012	11.846	0.093	0.093	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.019	-0.008	15.140	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	17	VAL	0	0.012	0.005	17.941	0.034	0.034	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.035	0.026	21.428	0.009	0.009	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.077	-0.075	22.656	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	20	GLY	0	0.033	0.010	24.728	0.017	0.017	0.000	0.000	0.000	0.000
13	A	21	GLN	0	-0.006	-0.012	25.033	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	22	MET	0	0.070	0.067	21.514	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.059	0.032	20.726	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.028	-0.027	19.992	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.026	0.007	20.586	0.001	0.001	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.014	0.007	15.572	0.004	0.004	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.039	0.028	15.883	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	28	GLN	0	0.013	-0.002	16.274	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	29	VAL	0	-0.005	0.003	14.861	0.006	0.006	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.010	0.001	10.773	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.048	0.024	11.745	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.103	-0.070	13.702	0.027	0.027	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.044	-0.023	10.350	0.060	0.060	0.000	0.000	0.000	0.000
26	A	34	GLY	0	-0.053	-0.025	9.569	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	35	PHE	0	-0.046	-0.007	5.064	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	36	ASN	0	-0.029	-0.015	9.333	0.229	0.229	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.002	-0.011	11.683	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	38	MET	0	-0.035	0.001	14.409	0.074	0.074	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.014	-0.010	17.239	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.043	0.004	20.026	0.027	0.027	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.786	-0.884	22.699	-0.211	-0.211	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.029	0.022	26.172	0.008	0.008	0.000	0.000	0.000	0.000
35	A	43	ASN	0	-0.047	-0.013	29.444	0.021	0.021	0.000	0.000	0.000	0.000
36	A	44	LYS	1	1.026	0.997	29.997	0.151	0.151	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.972	0.980	30.945	0.109	0.109	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.035	-0.008	29.613	0.006	0.006	0.000	0.000	0.000	0.000
39	A	47	LEU	0	0.047	0.037	24.001	0.002	0.002	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.848	-0.916	26.989	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.954	0.966	29.115	0.133	0.133	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.019	0.021	24.948	0.006	0.006	0.000	0.000	0.000	0.000
43	A	51	MET	0	0.027	0.011	21.830	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.816	0.908	25.554	0.117	0.117	0.000	0.000	0.000	0.000
45	A	53	ALA	0	0.044	0.023	27.174	0.008	0.008	0.000	0.000	0.000	0.000
46	A	54	ILE	0	-0.023	-0.006	20.770	0.008	0.008	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.074	0.036	23.978	0.008	0.008	0.000	0.000	0.000	0.000
48	A	56	GLN	0	-0.027	0.002	25.292	0.008	0.008	0.000	0.000	0.000	0.000
49	A	57	SER	0	0.001	-0.004	24.114	0.015	0.015	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.031	0.012	20.599	0.009	0.009	0.000	0.000	0.000	0.000
51	A	59	THR	0	-0.007	-0.016	23.257	0.015	0.015	0.000	0.000	0.000	0.000
52	A	60	HIS	0	-0.037	-0.008	26.254	0.013	0.013	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.040	-0.036	22.520	0.010	0.010	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.038	-0.020	23.558	0.013	0.013	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.868	0.944	24.491	0.030	0.030	0.000	0.000	0.000	0.000
56	A	64	LYS	1	1.010	1.000	26.462	0.040	0.040	0.000	0.000	0.000	0.000
57	A	65	GLN	0	0.078	0.053	20.044	0.014	0.014	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.789	0.877	24.426	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.105	0.069	25.424	0.007	0.007	0.000	0.000	0.000	0.000
60	A	68	THR	0	-0.040	-0.039	26.529	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.848	-0.926	27.457	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.996	1.001	28.153	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.780	-0.890	23.172	0.057	0.057	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.807	0.916	23.432	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	73	SER	0	-0.057	-0.035	24.063	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.859	-0.938	22.211	0.006	0.006	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.007	0.011	16.624	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.020	0.008	19.713	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.015	-0.003	21.605	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	78	LEU	0	0.010	0.009	15.883	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	79	THR	0	-0.029	-0.013	16.632	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	80	MET	0	-0.004	-0.002	17.496	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.067	-0.026	17.917	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.874	0.944	12.278	0.221	0.221	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.014	-0.004	15.458	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.919	0.974	16.993	0.307	0.307	0.000	0.000	0.000	0.000
77	A	85	THR	0	0.012	0.007	20.017	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	86	CYS	0	0.019	0.015	22.535	0.013	0.013	0.000	0.000	0.000	0.000
79	A	87	ASN	0	-0.013	-0.015	24.198	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	88	ASN	0	0.035	0.014	25.650	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.064	0.024	22.744	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	90	SER	0	0.049	0.013	22.482	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.036	-0.031	22.391	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.071	-0.028	20.298	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.011	-0.015	17.680	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.015	0.041	17.403	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.892	-0.950	15.218	-0.588	-0.588	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.078	-0.032	12.837	-0.122	-0.122	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.738	-0.852	8.368	-1.964	-1.964	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.021	0.002	9.676	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	99	ILE	0	0.000	-0.010	11.485	0.100	0.100	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.006	0.005	13.125	0.014	0.014	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.762	-0.838	16.897	-0.275	-0.275	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.004	-0.019	20.731	0.006	0.006	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.003	0.010	22.534	0.018	0.018	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.023	-0.027	26.076	0.002	0.002	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.652	-0.793	27.925	-0.229	-0.229	0.000	0.000	0.000	0.000
98	A	106	ASN	0	0.010	0.001	30.217	0.007	0.007	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.043	0.024	29.360	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	108	ASP	-1	-0.891	-0.950	30.401	-0.209	-0.209	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.013	-0.003	29.365	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.786	0.896	24.992	0.249	0.249	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.867	0.930	26.504	0.209	0.209	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.041	0.025	28.017	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	113	ILE	0	-0.056	-0.041	23.853	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	114	PHE	0	0.010	-0.014	19.997	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.006	0.021	24.286	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	116	GLN	0	0.017	0.000	26.078	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	117	ILE	0	-0.034	-0.016	19.651	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.849	-0.938	21.312	-0.455	-0.455	0.000	0.000	0.000	0.000
111	A	119	GLN	0	-0.079	-0.034	22.392	0.005	0.005	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.056	-0.035	22.310	0.016	0.016	0.000	0.000	0.000	0.000
113	A	121	CYS	0	-0.076	0.008	17.217	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.874	0.926	10.760	1.327	1.327	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.961	0.972	15.685	0.525	0.525	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.867	-0.917	10.032	-1.583	-1.583	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.072	-0.038	11.267	-0.198	-0.198	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.016	-0.001	9.695	0.124	0.124	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.020	0.018	13.535	0.054	0.054	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.008	-0.020	14.576	0.020	0.020	0.000	0.000	0.000	0.000
121	A	129	THR	0	0.002	-0.015	17.415	0.026	0.026	0.000	0.000	0.000	0.000
122	A	130	ASN	0	-0.016	-0.034	19.985	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.094	-0.066	21.385	0.024	0.024	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.029	-0.023	24.370	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	SER	0	-0.068	-0.048	26.873	0.013	0.013	0.000	0.000	0.000	0.000
126	A	134	PHE	0	-0.039	-0.016	28.354	0.009	0.009	0.000	0.000	0.000	0.000
127	A	135	LEU	0	0.021	0.017	27.580	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.012	-0.016	20.941	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.887	-0.931	25.111	-0.248	-0.248	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.819	-0.920	27.181	-0.213	-0.213	0.000	0.000	0.000	0.000
131	A	139	VAL	0	-0.044	-0.025	24.525	0.003	0.003	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.006	0.008	23.646	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	141	LYS	1	0.841	0.909	25.430	0.215	0.215	0.000	0.000	0.000	0.000
134	A	142	GLY	0	-0.012	-0.012	28.129	0.006	0.006	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.065	-0.013	21.320	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	144	GLN	0	0.004	0.005	23.034	0.022	0.022	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.838	-0.911	17.104	-0.731	-0.731	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.845	0.920	19.551	0.323	0.323	0.000	0.000	0.000	0.000
139	A	147	THR	0	-0.012	-0.011	16.736	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.889	0.948	14.609	0.727	0.727	0.000	0.000	0.000	0.000
141	A	149	PHE	0	-0.001	-0.010	15.632	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.014	0.006	17.252	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.030	0.001	18.119	0.014	0.014	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.020	-0.022	13.068	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	153	HIS	0	-0.006	-0.002	17.541	0.009	0.009	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.026	-0.013	14.347	0.021	0.021	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.067	0.030	20.343	0.009	0.009	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.021	-0.014	23.209	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	157	PRO	0	0.034	0.024	25.345	0.006	0.006	0.000	0.000	0.000	0.000
150	A	158	VAL	0	0.100	0.040	18.760	0.009	0.009	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.048	-0.029	20.067	0.003	0.003	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.052	-0.019	21.146	0.013	0.013	0.000	0.000	0.000	0.000
153	A	161	MET	0	-0.008	0.012	22.756	0.016	0.016	0.000	0.000	0.000	0.000
154	A	162	LYS	1	1.006	0.992	19.570	0.018	0.018	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.013	0.027	19.007	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.019	0.002	14.554	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.740	-0.862	18.646	-0.178	-0.178	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.005	0.000	14.676	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	167	ILE	0	-0.013	0.010	17.754	0.013	0.013	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.781	0.879	17.464	0.433	0.433	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.011	-0.014	20.190	0.045	0.045	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.837	-0.928	21.719	-0.295	-0.295	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.880	-0.937	21.017	-0.393	-0.393	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.117	-0.051	15.924	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	173	SER	0	0.065	0.035	13.856	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.803	-0.906	13.930	-0.576	-0.576	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.949	-0.965	9.419	-1.497	-1.497	0.000	0.000	0.000	0.000
168	A	176	THR	0	0.036	0.032	9.767	-0.192	-0.192	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.039	-0.044	11.812	0.060	0.060	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.012	0.004	9.876	0.107	0.107	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.053	-0.039	6.660	0.029	0.029	0.000	0.000	0.000	0.000
172	A	180	LEU	0	0.023	0.029	8.610	0.278	0.278	0.000	0.000	0.000	0.000
173	A	181	ILE	0	0.009	0.012	11.182	0.117	0.117	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.927	0.962	6.009	0.760	0.760	0.000	0.000	0.000	0.000
175	A	183	PHE	0	0.019	0.008	7.275	0.113	0.113	0.000	0.000	0.000	0.000
176	A	184	GLY	0	0.039	-0.003	8.272	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	185	THR	0	-0.062	-0.042	10.132	0.012	0.012	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.025	-0.004	6.772	0.009	0.009	0.000	0.000	0.000	0.000
179	A	187	VAL	0	-0.065	-0.024	8.781	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.017	-0.006	11.512	0.007	0.007	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.773	0.885	13.703	0.169	0.169	0.000	0.000	0.000	0.000
182	A	190	THR	0	-0.021	-0.013	15.118	0.025	0.025	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.023	-0.021	13.885	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	192	VAL	0	-0.001	0.005	17.105	0.022	0.022	0.000	0.000	0.000	0.000
185	A	193	ALA	0	-0.004	0.012	18.828	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.016	-0.001	20.126	0.028	0.028	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.925	0.941	22.047	0.234	0.234	0.000	0.000	0.000	0.000
188	A	196	ASP	-1	-0.769	-0.886	24.346	-0.266	-0.266	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.026	-0.007	25.936	0.016	0.016	0.000	0.000	0.000	0.000
190	A	198	PRO	0	0.049	0.020	28.482	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.056	0.015	29.473	0.011	0.011	0.000	0.000	0.000	0.000
192	A	200	PHE	0	-0.083	-0.052	24.214	0.002	0.002	0.000	0.000	0.000	0.000
193	A	201	ILE	0	0.038	0.015	24.363	0.011	0.011	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.032	-0.021	26.076	0.012	0.012	0.000	0.000	0.000	0.000
195	A	203	ASN	0	0.039	0.012	28.670	0.017	0.017	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.921	0.975	30.279	0.131	0.131	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.022	-0.004	30.900	0.008	0.008	0.000	0.000	0.000	0.000
198	A	206	LEU	0	0.000	-0.012	31.390	0.007	0.007	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.002	0.011	32.854	0.005	0.005	0.000	0.000	0.000	0.000
200	A	208	PRO	0	0.028	0.009	35.625	0.004	0.004	0.000	0.000	0.000	0.000
201	A	209	TYR	0	0.016	0.023	36.907	0.005	0.005	0.000	0.000	0.000	0.000
202	A	210	PHE	0	-0.016	-0.008	38.467	0.004	0.004	0.000	0.000	0.000	0.000
203	A	211	PHE	0	0.028	-0.019	39.695	0.003	0.003	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.883	-0.929	42.192	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	213	ALA	0	-0.014	-0.001	43.241	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.006	-0.009	44.553	0.004	0.004	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.870	0.924	43.484	0.083	0.083	0.000	0.000	0.000	0.000
208	A	216	MET	0	-0.049	-0.012	47.611	0.003	0.003	0.000	0.000	0.000	0.000
209	A	217	TYR	0	-0.040	-0.025	49.065	0.003	0.003	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.849	-0.929	49.013	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.792	0.898	49.176	0.056	0.056	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.021	0.003	54.131	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.849	-0.913	52.673	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	222	ALA	0	-0.014	-0.013	51.448	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	SER	0	-0.039	-0.045	52.676	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	224	MET	0	0.020	0.009	47.299	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.058	0.022	48.004	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.883	-0.903	48.594	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	227	ILE	0	0.002	0.005	45.328	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	ASP	-1	-0.749	-0.853	43.616	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.857	-0.938	44.090	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.034	-0.010	45.746	0.002	0.002	0.000	0.000	0.000	0.000
223	A	231	MET	0	-0.061	-0.021	41.096	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.762	0.880	40.610	0.048	0.048	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.038	-0.024	41.889	0.002	0.002	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.028	-0.006	44.456	0.003	0.003	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.071	-0.034	39.963	0.001	0.001	0.000	0.000	0.000	0.000
228	A	236	GLY	0	0.009	0.017	39.149	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	HIS	0	-0.050	-0.026	36.682	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.015	-0.018	33.415	0.002	0.002	0.000	0.000	0.000	0.000
231	A	239	MET	0	-0.061	-0.030	34.599	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	GLY	0	0.029	0.036	38.427	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.033	-0.004	39.577	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	242	PHE	0	0.012	-0.003	40.320	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.802	-0.888	40.120	-0.059	-0.059	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.013	-0.008	33.698	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.025	0.012	36.445	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.681	-0.814	38.171	-0.077	-0.077	0.000	0.000	0.000	0.000
239	A	247	TYR	0	-0.119	-0.066	29.993	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.039	-0.019	32.472	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	249	GLY	0	-0.059	-0.005	34.296	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	250	LEU	0	0.019	-0.019	36.997	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.771	-0.871	37.513	-0.118	-0.118	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.059	-0.032	32.506	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.005	0.012	35.765	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	254	LYS	1	0.788	0.884	37.260	0.095	0.095	0.000	0.000	0.000	0.000
247	A	255	PHE	0	-0.010	-0.001	33.815	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	256	VAL	0	-0.011	-0.020	32.973	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	MET	0	-0.022	0.022	35.765	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.850	-0.905	38.828	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	259	GLY	0	-0.023	-0.013	37.050	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	TRP	0	-0.053	-0.050	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.043	0.024	37.952	0.001	0.001	0.000	0.000	0.000	0.000
254	A	262	ALA	0	-0.026	-0.004	41.042	0.002	0.002	0.000	0.000	0.000	0.000
255	A	263	LYS	1	0.870	0.950	33.137	0.184	0.184	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.058	-0.038	33.821	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	265	PRO	0	0.029	0.022	40.233	0.003	0.003	0.000	0.000	0.000	0.000
258	A	266	GLU	-1	-0.874	-0.949	40.858	-0.110	-0.110	0.000	0.000	0.000	0.000
259	A	267	VAL	0	-0.095	-0.037	39.479	0.004	0.004	0.000	0.000	0.000	0.000
260	A	268	GLN	0	0.049	0.018	42.843	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.028	-0.011	39.320	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	PHE	0	-0.043	-0.027	36.324	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	271	GLU	-1	-0.874	-0.952	41.910	-0.075	-0.075	0.000	0.000	0.000	0.000
264	A	272	ALA	0	-0.005	0.004	43.668	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	SER	0	-0.004	-0.023	45.275	0.003	0.003	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.019	0.005	47.010	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.014	0.004	48.235	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	VAL	0	0.004	-0.001	42.440	0.000	0.000	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.818	-0.909	45.716	-0.089	-0.089	0.000	0.000	0.000	0.000
270	A	278	LYS	1	0.906	0.968	47.078	0.058	0.058	0.000	0.000	0.000	0.000
271	A	279	LEU	0	0.014	0.003	46.172	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.015	0.012	42.697	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	281	ALA	0	-0.057	-0.025	45.374	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.911	-0.942	48.518	-0.061	-0.061	0.000	0.000	0.000	0.000
275	A	283	GLY	0	-0.059	-0.033	45.463	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	LYS	1	0.814	0.916	45.369	0.063	0.063	0.000	0.000	0.000	0.000
277	A	285	LEU	0	-0.011	-0.019	40.381	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	286	GLY	0	0.044	0.030	40.114	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.915	0.946	36.820	0.075	0.075	0.000	0.000	0.000	0.000
280	A	288	LYS	1	0.774	0.878	35.327	0.121	0.121	0.000	0.000	0.000	0.000
281	A	289	THR	0	-0.002	0.001	38.455	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	290	GLY	0	-0.031	-0.018	41.587	0.003	0.003	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.860	-0.953	43.499	-0.059	-0.059	0.000	0.000	0.000	0.000
284	A	292	GLY	0	-0.007	-0.002	43.736	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	293	PHE	0	-0.009	-0.014	42.764	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	TYR	0	-0.063	-0.045	44.158	0.005	0.005	0.000	0.000	0.000	0.000
287	A	295	SER	0	0.003	0.002	45.616	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	296	TYR	0	-0.137	-0.098	41.551	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:9:GLN)