FMO DATABASE

FMODB ID: VQ981

Calculation Name: 4J2U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J2U

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J1K7

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	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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5194688.561571
FMO2-HF: Nuclear repulsion	5065340.824795
FMO2-HF: Total energy	-129347.736776
FMO2-MP2: Total energy	-129725.891542

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-6.901	-0.309	8.801	-5.192	-10.2	-0.012

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / 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	-3	TYR	0	0.007	0.009	2.056	-3.544	0.152	3.033	-2.767	-3.962	0.003
4	A	-2	PHE	0	-0.006	-0.024	1.923	-2.257	-0.306	5.705	-2.339	-5.316	-0.015
5	A	-1	GLN	0	0.014	0.026	2.931	1.787	2.732	0.063	-0.086	-0.922	0.000
6	A	0	SER	0	-0.022	-0.008	5.804	0.724	0.724	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.057	-0.031	7.889	0.416	0.416	0.000	0.000	0.000	0.000
8	A	2	SER	0	0.018	0.013	8.158	-0.227	-0.227	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.818	-0.922	10.190	-0.865	-0.865	0.000	0.000	0.000	0.000
10	A	4	VAL	0	-0.039	-0.024	11.184	0.215	0.215	0.000	0.000	0.000	0.000
11	A	5	LEU	0	0.018	0.026	6.447	-0.656	-0.656	0.000	0.000	0.000	0.000
12	A	6	ILE	0	0.016	0.011	7.119	0.641	0.641	0.000	0.000	0.000	0.000
13	A	7	ARG	1	0.809	0.873	5.100	0.593	0.593	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.827	0.901	6.623	1.752	1.752	0.000	0.000	0.000	0.000
15	A	9	VAL	0	-0.008	0.004	8.307	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	10	ARG	1	0.783	0.894	10.782	0.435	0.435	0.000	0.000	0.000	0.000
17	A	11	ARG	1	0.871	0.941	13.492	0.368	0.368	0.000	0.000	0.000	0.000
18	A	12	ALA	0	0.047	0.042	14.114	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	13	GLY	0	-0.009	0.008	11.387	-0.182	-0.182	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.688	0.794	10.099	1.191	1.191	0.000	0.000	0.000	0.000
21	A	15	ILE	0	0.046	0.008	10.109	-0.439	-0.439	0.000	0.000	0.000	0.000
22	A	16	THR	0	-0.034	-0.019	11.529	0.137	0.137	0.000	0.000	0.000	0.000
23	A	17	LEU	0	-0.027	-0.003	12.470	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	18	SER	0	0.011	0.000	11.916	0.009	0.009	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.814	0.896	14.202	0.699	0.699	0.000	0.000	0.000	0.000
26	A	20	PRO	0	0.040	0.018	16.941	0.094	0.094	0.000	0.000	0.000	0.000
27	A	21	ALA	0	-0.065	-0.034	19.780	0.059	0.059	0.000	0.000	0.000	0.000
28	A	22	ALA	0	-0.008	-0.006	20.976	0.049	0.049	0.000	0.000	0.000	0.000
29	A	23	LEU	0	-0.044	-0.026	22.700	0.000	0.000	0.000	0.000	0.000	0.000
30	A	24	ASN	0	-0.022	-0.016	18.208	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	25	ALA	0	0.018	0.020	20.049	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	26	LEU	0	0.033	0.009	18.948	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	27	THR	0	0.083	0.028	17.492	0.048	0.048	0.000	0.000	0.000	0.000
34	A	28	CYS	0	0.019	-0.010	19.171	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	29	ALA	0	-0.012	0.008	15.176	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	30	MET	0	0.036	0.048	14.464	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	31	VAL	0	0.038	0.021	15.528	-0.085	-0.085	0.000	0.000	0.000	0.000
38	A	32	GLN	0	-0.027	-0.021	16.641	0.033	0.033	0.000	0.000	0.000	0.000
39	A	33	GLU	-1	-0.933	-0.971	11.445	-1.823	-1.823	0.000	0.000	0.000	0.000
40	A	34	ILE	0	0.006	0.009	12.756	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	35	ASP	-1	-0.797	-0.863	14.561	-0.758	-0.758	0.000	0.000	0.000	0.000
42	A	36	ALA	0	-0.023	-0.017	13.652	0.053	0.053	0.000	0.000	0.000	0.000
43	A	37	ALA	0	-0.015	0.001	11.181	0.032	0.032	0.000	0.000	0.000	0.000
44	A	38	LEU	0	0.057	0.025	12.634	0.090	0.090	0.000	0.000	0.000	0.000
45	A	39	ARG	1	0.915	0.948	15.786	0.786	0.786	0.000	0.000	0.000	0.000
46	A	40	GLY	0	-0.022	-0.014	14.132	0.093	0.093	0.000	0.000	0.000	0.000
47	A	41	TRP	0	0.032	0.005	9.293	0.111	0.111	0.000	0.000	0.000	0.000
48	A	42	ILE	0	-0.051	-0.003	15.193	0.099	0.099	0.000	0.000	0.000	0.000
49	A	43	GLY	0	-0.011	-0.015	18.358	0.062	0.062	0.000	0.000	0.000	0.000
50	A	44	ASP	-1	-0.790	-0.888	12.829	-0.959	-0.959	0.000	0.000	0.000	0.000
51	A	45	PRO	0	-0.026	-0.016	16.484	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	46	GLU	-1	-0.921	-0.945	12.924	-0.673	-0.673	0.000	0.000	0.000	0.000
53	A	47	VAL	0	-0.065	-0.016	13.190	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	48	GLU	-1	-0.817	-0.914	15.792	-0.354	-0.354	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.036	-0.014	17.382	0.049	0.049	0.000	0.000	0.000	0.000
56	A	50	VAL	0	-0.020	-0.010	14.691	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	51	VAL	0	0.033	0.021	15.387	0.102	0.102	0.000	0.000	0.000	0.000
58	A	52	ILE	0	-0.012	-0.014	14.948	-0.187	-0.187	0.000	0.000	0.000	0.000
59	A	53	ASP	-1	-0.720	-0.806	14.885	-0.892	-0.892	0.000	0.000	0.000	0.000
60	A	54	ALA	0	0.007	0.001	16.523	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	55	GLU	-1	-0.871	-0.917	12.992	-0.899	-0.899	0.000	0.000	0.000	0.000
62	A	56	GLY	0	-0.001	-0.001	17.592	0.021	0.021	0.000	0.000	0.000	0.000
63	A	57	PRO	0	0.011	0.008	20.882	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	58	ARG	1	0.913	0.945	24.234	0.263	0.263	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.022	-0.022	24.004	0.025	0.025	0.000	0.000	0.000	0.000
66	A	60	PHE	0	0.039	0.070	19.692	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	61	CYS	0	-0.019	-0.022	20.915	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	62	ALA	0	-0.003	-0.002	22.925	0.033	0.033	0.000	0.000	0.000	0.000
69	A	63	GLY	0	0.015	0.018	24.708	0.040	0.040	0.000	0.000	0.000	0.000
70	A	64	GLY	0	0.040	0.019	24.093	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	65	ASP	-1	-0.883	-0.935	22.678	-0.444	-0.444	0.000	0.000	0.000	0.000
72	A	66	ILE	0	0.047	0.012	24.668	0.002	0.002	0.000	0.000	0.000	0.000
73	A	67	ALA	0	0.020	0.002	27.811	0.024	0.024	0.000	0.000	0.000	0.000
74	A	68	GLU	-1	-0.966	-0.990	23.695	-0.491	-0.491	0.000	0.000	0.000	0.000
75	A	69	LEU	0	-0.028	0.007	27.382	0.019	0.019	0.000	0.000	0.000	0.000
76	A	70	HIS	0	0.013	0.012	29.943	0.014	0.014	0.000	0.000	0.000	0.000
77	A	71	GLY	0	0.023	0.014	31.888	0.017	0.017	0.000	0.000	0.000	0.000
78	A	72	ARG	1	0.829	0.912	26.104	0.368	0.368	0.000	0.000	0.000	0.000
79	A	73	GLY	0	0.076	0.039	32.186	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	74	VAL	0	-0.035	-0.024	34.883	0.012	0.012	0.000	0.000	0.000	0.000
81	A	75	ALA	0	-0.046	-0.015	35.821	0.012	0.012	0.000	0.000	0.000	0.000
82	A	76	GLY	0	-0.003	0.001	37.893	0.007	0.007	0.000	0.000	0.000	0.000
83	A	77	ASP	-1	-0.882	-0.939	31.638	-0.293	-0.293	0.000	0.000	0.000	0.000
84	A	78	HIS	0	0.011	-0.007	33.302	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	79	ALA	0	0.041	0.027	31.889	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	80	PHE	0	0.016	0.016	24.188	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	81	GLY	0	0.066	0.020	27.999	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	82	GLN	0	-0.054	-0.032	29.223	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	83	ASP	-1	-0.873	-0.936	26.647	-0.388	-0.388	0.000	0.000	0.000	0.000
90	A	84	PHE	0	-0.007	0.002	22.139	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	85	TRP	0	0.052	0.016	25.298	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	86	ARG	1	0.846	0.956	27.498	0.344	0.344	0.000	0.000	0.000	0.000
93	A	87	VAL	0	-0.063	-0.046	20.945	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	88	GLU	-1	-0.861	-0.944	22.972	-0.569	-0.569	0.000	0.000	0.000	0.000
95	A	89	TYR	0	-0.005	-0.042	24.027	0.002	0.002	0.000	0.000	0.000	0.000
96	A	90	ARG	1	0.816	0.898	24.173	0.455	0.455	0.000	0.000	0.000	0.000
97	A	91	MET	0	0.037	0.050	19.176	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	92	ASN	0	-0.006	-0.011	22.004	0.012	0.012	0.000	0.000	0.000	0.000
99	A	93	ASP	-1	-0.788	-0.867	24.541	-0.408	-0.408	0.000	0.000	0.000	0.000
100	A	94	ARG	1	0.729	0.834	19.204	0.726	0.726	0.000	0.000	0.000	0.000
101	A	95	ILE	0	0.007	-0.008	19.771	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	96	ALA	0	0.014	0.020	22.415	0.020	0.020	0.000	0.000	0.000	0.000
103	A	97	ALA	0	-0.054	-0.022	25.956	0.027	0.027	0.000	0.000	0.000	0.000
104	A	98	PHE	0	-0.029	0.001	17.653	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	99	PRO	0	-0.013	-0.017	22.122	0.031	0.031	0.000	0.000	0.000	0.000
106	A	100	LYS	1	0.769	0.892	17.988	0.692	0.692	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.018	-0.013	22.043	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	102	ILE	0	0.027	0.020	19.052	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	103	VAL	0	-0.003	-0.008	20.018	0.060	0.060	0.000	0.000	0.000	0.000
110	A	104	SER	0	-0.011	-0.001	19.687	-0.101	-0.101	0.000	0.000	0.000	0.000
111	A	105	LEU	0	-0.007	-0.002	19.644	0.050	0.050	0.000	0.000	0.000	0.000
112	A	106	MET	0	0.015	0.027	21.510	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	107	GLN	0	0.028	0.016	20.304	0.039	0.039	0.000	0.000	0.000	0.000
114	A	108	GLY	0	0.018	0.008	25.269	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	109	PHE	0	-0.059	-0.049	27.516	0.011	0.011	0.000	0.000	0.000	0.000
116	A	110	THR	0	0.018	0.012	25.427	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	111	MET	0	-0.022	-0.020	27.128	0.041	0.041	0.000	0.000	0.000	0.000
118	A	112	GLY	0	0.090	0.065	27.375	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	113	GLY	0	0.047	0.006	25.188	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	114	GLY	0	0.020	0.005	23.438	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	115	VAL	0	0.011	-0.029	24.307	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	116	GLY	0	0.023	0.021	25.508	0.000	0.000	0.000	0.000	0.000	0.000
123	A	117	LEU	0	-0.044	-0.018	18.047	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	118	GLY	0	-0.005	-0.010	21.586	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	119	CYS	0	-0.047	-0.029	23.250	0.016	0.016	0.000	0.000	0.000	0.000
126	A	120	HIS	0	-0.029	-0.024	25.337	0.043	0.043	0.000	0.000	0.000	0.000
127	A	121	ALA	0	-0.025	-0.002	22.610	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	122	ARG	1	0.864	0.932	24.402	0.443	0.443	0.000	0.000	0.000	0.000
129	A	123	HIS	0	0.019	0.021	24.548	0.038	0.038	0.000	0.000	0.000	0.000
130	A	124	ARG	1	0.725	0.847	24.432	0.300	0.300	0.000	0.000	0.000	0.000
131	A	125	ILE	0	0.012	-0.004	24.025	0.035	0.035	0.000	0.000	0.000	0.000
132	A	126	VAL	0	-0.011	0.001	25.840	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	127	GLY	0	0.092	0.028	28.359	0.013	0.013	0.000	0.000	0.000	0.000
134	A	128	GLU	-1	-0.869	-0.942	29.263	-0.189	-0.189	0.000	0.000	0.000	0.000
135	A	129	THR	0	-0.095	-0.081	28.079	0.003	0.003	0.000	0.000	0.000	0.000
136	A	130	SER	0	-0.045	-0.019	27.720	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	131	GLN	0	-0.057	-0.039	29.842	0.036	0.036	0.000	0.000	0.000	0.000
138	A	132	ILE	0	0.044	0.026	29.021	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	133	SER	0	-0.018	-0.018	31.542	0.019	0.019	0.000	0.000	0.000	0.000
140	A	134	MET	0	0.017	0.031	30.750	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	135	PRO	0	0.010	0.009	32.621	0.016	0.016	0.000	0.000	0.000	0.000
142	A	136	GLU	-1	-0.804	-0.920	32.046	-0.298	-0.298	0.000	0.000	0.000	0.000
143	A	137	CYS	0	0.042	0.037	35.484	0.007	0.007	0.000	0.000	0.000	0.000
144	A	138	ALA	0	-0.033	-0.020	37.931	0.012	0.012	0.000	0.000	0.000	0.000
145	A	139	ILE	0	-0.047	-0.032	34.249	0.008	0.008	0.000	0.000	0.000	0.000
146	A	140	GLY	0	0.036	0.007	37.549	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	141	LEU	0	-0.096	-0.043	32.733	0.002	0.002	0.000	0.000	0.000	0.000
148	A	142	VAL	0	0.022	0.023	35.859	0.008	0.008	0.000	0.000	0.000	0.000
149	A	143	PRO	0	0.001	-0.018	34.071	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	144	ASP	-1	-0.764	-0.871	30.632	-0.365	-0.365	0.000	0.000	0.000	0.000
151	A	145	VAL	0	-0.001	0.026	26.477	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	146	GLY	0	0.013	0.001	28.286	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	147	GLY	0	-0.001	-0.023	30.799	0.012	0.012	0.000	0.000	0.000	0.000
154	A	148	THR	0	-0.035	-0.066	32.417	0.022	0.022	0.000	0.000	0.000	0.000
155	A	149	HIS	0	0.005	-0.001	31.858	0.027	0.027	0.000	0.000	0.000	0.000
156	A	150	LEU	0	-0.054	-0.012	29.775	0.013	0.013	0.000	0.000	0.000	0.000
157	A	151	LEU	0	-0.009	-0.007	34.434	0.015	0.015	0.000	0.000	0.000	0.000
158	A	152	ALA	0	-0.022	-0.015	37.370	0.014	0.014	0.000	0.000	0.000	0.000
159	A	153	ARG	1	0.863	0.934	35.412	0.268	0.268	0.000	0.000	0.000	0.000
160	A	154	ALA	0	0.001	0.034	38.314	0.004	0.004	0.000	0.000	0.000	0.000
161	A	155	PRO	0	-0.010	0.000	39.715	0.007	0.007	0.000	0.000	0.000	0.000
162	A	156	GLY	0	0.016	0.009	43.113	0.002	0.002	0.000	0.000	0.000	0.000
163	A	157	ARG	1	0.900	0.937	45.196	0.140	0.140	0.000	0.000	0.000	0.000
164	A	158	ILE	0	0.037	0.017	40.376	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	159	GLY	0	0.055	0.035	39.779	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	160	VAL	0	-0.014	-0.010	40.749	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	161	TRP	0	0.014	0.019	41.203	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	162	LEU	0	-0.011	-0.004	37.130	0.000	0.000	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.020	0.017	38.431	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	164	LEU	0	-0.032	-0.016	39.493	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	165	THR	0	-0.073	-0.072	41.892	0.004	0.004	0.000	0.000	0.000	0.000
172	A	166	GLY	0	-0.008	0.007	37.730	0.002	0.002	0.000	0.000	0.000	0.000
173	A	167	ALA	0	-0.073	-0.020	37.677	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	168	ARG	1	0.890	0.929	35.137	0.181	0.181	0.000	0.000	0.000	0.000
175	A	169	MET	0	0.001	0.021	33.831	0.018	0.018	0.000	0.000	0.000	0.000
176	A	170	GLY	0	0.048	0.033	33.939	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	171	PRO	0	0.054	0.019	31.995	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	172	GLY	0	0.063	0.024	33.524	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.830	-0.919	36.868	-0.171	-0.171	0.000	0.000	0.000	0.000
180	A	174	ALA	0	-0.008	-0.005	32.195	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	175	ILE	0	-0.024	-0.007	32.055	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	176	PHE	0	-0.015	-0.004	34.849	0.002	0.002	0.000	0.000	0.000	0.000
183	A	177	ALA	0	-0.013	-0.022	36.577	0.004	0.004	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.016	0.022	34.882	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	179	PHE	0	-0.029	-0.044	31.091	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	180	ALA	0	0.004	-0.006	29.498	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	181	ASP	-1	-0.789	-0.857	29.040	-0.307	-0.307	0.000	0.000	0.000	0.000
188	A	182	ARG	1	0.800	0.886	29.307	0.245	0.245	0.000	0.000	0.000	0.000
189	A	183	PHE	0	0.021	0.008	30.008	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	184	VAL	0	-0.020	-0.017	26.978	0.010	0.010	0.000	0.000	0.000	0.000
191	A	185	PRO	0	0.047	0.046	28.607	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.769	-0.874	25.736	-0.276	-0.276	0.000	0.000	0.000	0.000
193	A	187	ALA	0	-0.086	-0.040	24.743	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	188	ASP	-1	-0.860	-0.940	25.415	-0.156	-0.156	0.000	0.000	0.000	0.000
195	A	189	TRP	0	-0.057	-0.036	21.721	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	190	PRO	0	-0.034	-0.019	19.104	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	191	ASP	-1	-0.879	-0.938	19.520	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	192	LEU	0	-0.018	-0.005	21.418	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	193	ILE	0	0.022	0.006	16.204	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	194	ALA	0	0.002	0.015	17.030	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	195	ALA	0	0.027	0.008	18.088	0.000	0.000	0.000	0.000	0.000	0.000
202	A	196	LEU	0	0.013	0.005	19.384	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	197	GLU	-1	-0.839	-0.926	13.618	-0.750	-0.750	0.000	0.000	0.000	0.000
204	A	198	GLY	0	-0.098	-0.056	16.707	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	199	GLY	0	-0.013	-0.020	18.988	0.034	0.034	0.000	0.000	0.000	0.000
206	A	200	ASP	-1	-0.921	-0.940	20.758	-0.202	-0.202	0.000	0.000	0.000	0.000
207	A	201	LEU	0	-0.016	-0.033	22.440	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	202	ALA	0	-0.051	-0.006	24.893	0.000	0.000	0.000	0.000	0.000	0.000
209	A	203	LEU	0	-0.003	-0.007	24.646	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	204	PRO	0	0.012	0.014	27.609	0.017	0.017	0.000	0.000	0.000	0.000
211	A	205	ASP	-1	-0.865	-0.927	30.603	-0.199	-0.199	0.000	0.000	0.000	0.000
212	A	206	HIS	0	0.005	0.005	30.789	0.022	0.022	0.000	0.000	0.000	0.000
213	A	207	ALA	0	-0.035	-0.011	35.187	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	208	ALA	0	0.008	0.008	35.354	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	209	PRO	0	-0.009	-0.012	35.762	0.010	0.010	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.960	-0.968	38.694	-0.131	-0.131	0.000	0.000	0.000	0.000
217	A	211	GLY	0	0.005	0.003	40.404	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	212	ARG	1	0.860	0.913	40.029	0.172	0.172	0.000	0.000	0.000	0.000
219	A	213	LEU	0	-0.029	-0.020	39.536	0.005	0.005	0.000	0.000	0.000	0.000
220	A	214	PRO	0	0.013	0.017	42.536	0.004	0.004	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.000	-0.008	45.512	0.005	0.005	0.000	0.000	0.000	0.000
222	A	216	LEU	0	-0.034	-0.018	44.952	0.004	0.004	0.000	0.000	0.000	0.000
223	A	217	GLN	0	-0.003	-0.001	45.431	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	218	ASP	-1	-0.865	-0.930	47.770	-0.113	-0.113	0.000	0.000	0.000	0.000
225	A	219	GLU	-1	-0.800	-0.873	51.209	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	220	ILE	0	-0.029	-0.011	44.599	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	221	ASP	-1	-0.795	-0.892	47.993	-0.144	-0.144	0.000	0.000	0.000	0.000
228	A	222	ARG	1	0.722	0.827	50.254	0.104	0.104	0.000	0.000	0.000	0.000
229	A	223	LEU	0	-0.039	-0.037	50.808	0.002	0.002	0.000	0.000	0.000	0.000
230	A	224	PHE	0	0.019	-0.003	47.702	0.000	0.000	0.000	0.000	0.000	0.000
231	A	225	ALA	0	-0.014	0.009	49.332	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	226	GLY	0	0.004	0.011	51.956	0.003	0.003	0.000	0.000	0.000	0.000
233	A	227	THR	0	0.000	-0.019	51.018	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	228	LEU	0	0.043	0.001	47.022	0.003	0.003	0.000	0.000	0.000	0.000
235	A	229	ALA	0	-0.001	0.008	51.445	0.002	0.002	0.000	0.000	0.000	0.000
236	A	230	GLU	-1	-0.853	-0.918	54.422	-0.112	-0.112	0.000	0.000	0.000	0.000
237	A	231	ILE	0	-0.042	-0.015	49.280	0.003	0.003	0.000	0.000	0.000	0.000
238	A	232	PRO	0	0.017	0.014	51.704	0.002	0.002	0.000	0.000	0.000	0.000
239	A	233	ALA	0	0.057	0.028	53.658	0.003	0.003	0.000	0.000	0.000	0.000
240	A	234	ARG	1	0.803	0.903	53.377	0.119	0.119	0.000	0.000	0.000	0.000
241	A	235	LEU	0	-0.026	-0.014	49.936	0.002	0.002	0.000	0.000	0.000	0.000
242	A	236	GLU	-1	-0.869	-0.928	54.252	-0.099	-0.099	0.000	0.000	0.000	0.000
243	A	237	ALA	0	-0.069	-0.015	56.873	0.004	0.004	0.000	0.000	0.000	0.000
244	A	238	THR	0	-0.056	-0.027	54.814	0.003	0.003	0.000	0.000	0.000	0.000
245	A	239	ASP	-1	-0.915	-0.950	55.636	-0.089	-0.089	0.000	0.000	0.000	0.000
246	A	240	THR	0	0.002	-0.007	53.194	0.000	0.000	0.000	0.000	0.000	0.000
247	A	241	PRO	0	0.023	-0.005	49.760	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	242	LEU	0	0.040	0.039	46.818	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	243	ALA	0	0.047	0.016	48.686	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	244	ALA	0	0.029	0.019	50.979	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	245	GLU	-1	-1.017	-1.021	45.274	-0.140	-0.140	0.000	0.000	0.000	0.000
252	A	246	ALA	0	-0.006	-0.006	46.236	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	247	LEU	0	0.027	0.026	47.311	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	248	LYS	1	0.926	0.965	44.855	0.136	0.136	0.000	0.000	0.000	0.000
255	A	249	ALA	0	-0.006	-0.004	43.387	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	250	LEU	0	0.018	0.018	45.002	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	251	ARG	1	0.737	0.823	47.060	0.113	0.113	0.000	0.000	0.000	0.000
258	A	252	ARG	1	0.882	0.949	44.560	0.128	0.128	0.000	0.000	0.000	0.000
259	A	253	SER	0	0.002	0.016	42.468	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	254	SER	0	-0.029	-0.034	41.968	0.005	0.005	0.000	0.000	0.000	0.000
261	A	255	PRO	0	0.019	0.010	43.943	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	256	LEU	0	0.035	0.023	44.196	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	257	ALA	0	0.001	0.008	40.215	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	258	LEU	0	0.002	0.007	42.066	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	259	ALA	0	0.024	-0.004	44.052	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	260	ALA	0	-0.019	-0.015	42.099	0.000	0.000	0.000	0.000	0.000	0.000
267	A	261	THR	0	0.025	0.001	39.537	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	262	LEU	0	-0.008	0.001	41.467	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	263	GLU	-1	-0.814	-0.884	44.489	-0.161	-0.161	0.000	0.000	0.000	0.000
270	A	264	ILE	0	-0.034	-0.029	38.245	0.000	0.000	0.000	0.000	0.000	0.000
271	A	265	LEU	0	-0.020	-0.011	38.916	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	266	GLN	0	-0.071	-0.033	42.028	0.006	0.006	0.000	0.000	0.000	0.000
273	A	267	ARG	1	0.762	0.867	43.026	0.182	0.182	0.000	0.000	0.000	0.000
274	A	268	LEU	0	-0.042	-0.004	37.633	0.000	0.000	0.000	0.000	0.000	0.000
275	A	269	GLY	0	0.015	0.018	41.585	0.003	0.003	0.000	0.000	0.000	0.000
276	A	270	PRO	0	0.013	-0.013	40.657	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	271	SER	0	-0.021	-0.013	40.007	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	272	ALA	0	-0.015	0.019	38.674	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	273	GLY	0	0.005	0.000	35.299	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	274	ILE	0	0.037	0.004	28.399	0.006	0.006	0.000	0.000	0.000	0.000
281	A	275	ARG	1	0.794	0.855	28.202	0.378	0.378	0.000	0.000	0.000	0.000
282	A	276	GLU	-1	-0.878	-0.938	33.081	-0.229	-0.229	0.000	0.000	0.000	0.000
283	A	277	ALA	0	0.025	0.023	33.947	0.007	0.007	0.000	0.000	0.000	0.000
284	A	278	LEU	0	-0.018	-0.005	28.744	0.002	0.002	0.000	0.000	0.000	0.000
285	A	279	ASP	-1	-0.849	-0.912	32.693	-0.255	-0.255	0.000	0.000	0.000	0.000
286	A	280	LEU	0	-0.013	-0.015	35.271	0.010	0.010	0.000	0.000	0.000	0.000
287	A	281	GLU	-1	-0.714	-0.831	32.200	-0.323	-0.323	0.000	0.000	0.000	0.000
288	A	282	TYR	0	-0.068	-0.033	30.564	0.014	0.014	0.000	0.000	0.000	0.000
289	A	283	ARG	1	0.763	0.876	34.489	0.232	0.232	0.000	0.000	0.000	0.000
290	A	284	PHE	0	0.025	0.010	37.288	0.010	0.010	0.000	0.000	0.000	0.000
291	A	285	THR	0	-0.014	-0.027	32.540	0.012	0.012	0.000	0.000	0.000	0.000
292	A	286	TYR	0	-0.044	-0.017	34.039	0.008	0.008	0.000	0.000	0.000	0.000
293	A	287	ARG	1	0.843	0.909	35.627	0.211	0.211	0.000	0.000	0.000	0.000
294	A	288	ALA	0	0.012	0.020	36.299	0.013	0.013	0.000	0.000	0.000	0.000
295	A	289	GLN	0	-0.046	-0.037	33.254	0.012	0.012	0.000	0.000	0.000	0.000
296	A	290	GLY	0	0.087	0.050	37.840	0.009	0.009	0.000	0.000	0.000	0.000
297	A	291	GLN	0	-0.108	-0.060	41.100	0.007	0.007	0.000	0.000	0.000	0.000
298	A	292	ALA	0	0.039	0.018	40.373	0.007	0.007	0.000	0.000	0.000	0.000
299	A	293	ASP	-1	-0.757	-0.844	41.607	-0.165	-0.165	0.000	0.000	0.000	0.000
300	A	294	PHE	0	0.019	0.012	31.582	0.003	0.003	0.000	0.000	0.000	0.000
301	A	295	LEU	0	0.021	0.007	35.506	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	296	GLU	-1	-0.724	-0.826	37.904	-0.158	-0.158	0.000	0.000	0.000	0.000
303	A	297	GLY	0	0.019	0.001	38.649	0.004	0.004	0.000	0.000	0.000	0.000
304	A	298	ILE	0	-0.009	-0.013	32.400	0.001	0.001	0.000	0.000	0.000	0.000
305	A	299	ARG	1	0.701	0.810	35.879	0.152	0.152	0.000	0.000	0.000	0.000
306	A	300	ALA	0	0.053	0.035	38.104	0.004	0.004	0.000	0.000	0.000	0.000
307	A	301	ALA	0	-0.036	-0.018	36.153	0.006	0.006	0.000	0.000	0.000	0.000
308	A	302	ILE	0	-0.030	-0.015	30.946	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	303	ILE	0	-0.054	-0.011	32.524	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	304	ASP	-1	-0.828	-0.916	35.377	-0.153	-0.153	0.000	0.000	0.000	0.000
311	A	305	LYS	1	0.733	0.871	33.800	0.206	0.206	0.000	0.000	0.000	0.000
312	A	306	ASP	-1	-0.726	-0.851	38.783	-0.139	-0.139	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.843	0.923	39.959	0.157	0.157	0.000	0.000	0.000	0.000
314	A	308	SER	0	-0.087	-0.049	42.385	0.007	0.007	0.000	0.000	0.000	0.000
315	A	309	PRO	0	0.015	0.025	42.235	0.002	0.002	0.000	0.000	0.000	0.000
316	A	310	ARG	1	0.898	0.946	44.195	0.124	0.124	0.000	0.000	0.000	0.000
317	A	311	TRP	0	-0.024	-0.017	40.502	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	312	ARG	1	0.831	0.915	43.169	0.176	0.176	0.000	0.000	0.000	0.000
319	A	313	HIS	0	-0.054	-0.032	48.147	0.003	0.003	0.000	0.000	0.000	0.000
320	A	314	GLY	0	-0.002	-0.004	49.830	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	315	ASP	-1	-0.887	-0.955	51.288	-0.112	-0.112	0.000	0.000	0.000	0.000
322	A	316	PRO	0	-0.012	-0.023	48.678	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	317	GLU	-1	-0.810	-0.893	50.627	-0.119	-0.119	0.000	0.000	0.000	0.000
324	A	318	ALA	0	-0.016	0.015	53.558	0.002	0.002	0.000	0.000	0.000	0.000
325	A	319	VAL	0	-0.069	-0.028	48.381	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	320	ARG	1	0.874	0.932	51.643	0.125	0.125	0.000	0.000	0.000	0.000
327	A	321	PRO	0	0.069	0.019	51.267	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	322	GLU	-1	-0.816	-0.903	50.710	-0.127	-0.127	0.000	0.000	0.000	0.000
329	A	323	GLU	-1	-0.890	-0.938	48.068	-0.148	-0.148	0.000	0.000	0.000	0.000
330	A	324	VAL	0	0.040	0.018	45.541	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	325	ALA	0	-0.008	-0.009	45.990	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	326	SER	0	-0.074	-0.044	46.713	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	327	LEU	0	-0.002	-0.001	41.971	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	328	LEU	0	-0.002	0.016	40.918	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	329	ALA	0	0.015	0.020	43.087	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	330	PRO	0	-0.012	-0.017	41.819	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	331	LEU	0	0.059	0.043	36.626	0.007	0.007	0.000	0.000	0.000	0.000
338	A	332	GLY	0	-0.048	-0.017	40.540	0.002	0.002	0.000	0.000	0.000	0.000
339	A	333	PRO	0	-0.004	-0.011	39.454	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	334	GLN	0	0.000	0.006	36.256	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	335	ALA	0	-0.027	-0.010	35.386	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	336	LEU	0	0.027	0.030	29.493	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	337	THR	0	0.002	0.003	31.390	0.002	0.002	0.000	0.000	0.000	0.000
344	A	338	PHE	0	0.035	0.023	27.570	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)