FMO DATABASE

FMODB ID: 8N95Y

Calculation Name: 1RQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RQ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X183

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4881709.624032
FMO2-HF: Nuclear repulsion	4750711.341781
FMO2-HF: Total energy	-130998.282251
FMO2-MP2: Total energy	-131386.748124

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:1:MET)

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

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.
51.602	-210.421	377.548	-54.011	-61.514	0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.089 / q_NPA : 0.108

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	GLU	-1	-0.920	-0.972	3.334	-0.188	3.839	0.152	-1.946	-2.233	0.000
4	A	4	LYS	1	0.874	0.920	4.375	0.090	0.941	0.009	-0.279	-0.582	0.001
5	A	5	LYN	0	-0.078	-0.021	2.008	2.715	-23.610	45.782	-6.956	-12.502	0.015
6	A	6	LYS	1	0.934	0.918	1.941	24.721	-42.492	102.017	-22.954	-11.850	0.027
7	A	7	GLU	-1	-0.943	-0.971	2.477	27.204	-5.111	1.472	31.291	-0.448	0.003
8	A	8	ILE	0	-0.010	-0.031	5.987	-0.787	-0.787	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.745	-0.890	4.353	-0.402	-0.191	-0.001	-0.014	-0.195	0.000
10	A	10	LYS	1	0.880	0.954	5.731	-2.045	-2.045	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.129	-0.074	8.398	-0.279	-0.279	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.023	0.012	8.963	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.042	0.017	10.279	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.835	0.931	11.978	-0.616	-0.616	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.068	-0.046	14.550	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.929	-0.953	18.217	0.100	0.100	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.030	0.038	14.692	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.000	0.001	18.397	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.101	0.029	18.157	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-1.018	-1.031	17.087	-0.142	-0.142	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.104	0.047	14.726	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.025	0.023	13.522	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.856	0.948	13.261	0.063	0.063	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.025	0.011	11.074	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.109	0.040	9.172	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.006	0.001	8.628	0.154	0.154	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.110	-0.065	9.624	0.120	0.120	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.978	-1.000	4.157	-3.147	-3.005	0.000	-0.025	-0.117	0.000
29	A	29	TYR	0	-0.003	0.001	4.437	1.064	1.321	-0.001	-0.014	-0.242	0.000
30	A	30	ALA	0	0.028	0.011	6.130	0.644	0.644	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.951	0.988	3.942	1.146	1.340	0.000	-0.031	-0.163	0.000
32	A	32	ILE	0	0.071	0.002	1.802	8.831	-133.490	224.333	-52.534	-29.478	-0.042
33	A	33	GLU	-1	-0.923	-0.942	3.826	-1.502	-1.241	0.027	0.306	-0.594	0.004
34	A	34	GLU	-1	-0.963	-0.980	6.507	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.006	0.019	2.850	-0.759	-1.418	3.747	-0.591	-2.497	-0.003
36	A	36	GLU	-1	-0.825	-0.867	3.389	-1.031	-0.335	0.012	-0.250	-0.457	-0.001
37	A	37	ASN	0	-0.013	-0.006	5.881	-0.146	-0.146	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.043	-0.014	9.225	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.020	-0.038	7.102	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.018	-0.013	9.739	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.918	0.961	11.598	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.020	0.026	12.017	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.977	1.004	10.861	0.137	0.137	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.941	-0.963	15.197	0.097	0.097	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.070	-0.069	17.258	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.004	-0.009	16.279	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.967	-0.991	17.262	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.031	-0.010	20.780	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.026	0.002	22.357	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.915	-0.966	22.736	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.031	0.003	24.535	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.031	0.000	26.905	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.794	0.893	25.815	0.033	0.033	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.963	-0.996	30.101	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.867	-0.930	31.739	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.089	-0.047	33.245	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-1.080	-1.065	35.924	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.041	0.017	33.388	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.828	-0.911	31.967	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.078	-0.048	32.480	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.871	-0.948	31.057	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.040	-0.003	27.280	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.909	-0.962	26.470	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.987	1.017	25.664	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.026	-0.037	23.045	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.909	-0.962	22.307	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.895	0.945	22.724	0.037	0.037	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.907	-0.958	20.212	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.039	0.004	17.692	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.926	-0.977	17.711	-0.111	-0.111	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.028	-0.027	18.301	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.015	-0.009	14.455	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.074	0.029	12.984	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.036	-0.033	13.401	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.964	-0.967	12.145	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.007	-0.006	7.152	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.027	0.019	9.073	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.051	-0.011	10.982	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.007	0.001	6.986	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.021	-0.013	5.263	-0.606	-0.435	-0.001	-0.014	-0.156	0.000
81	A	81	SER	0	-0.053	-0.042	7.566	-0.187	-0.187	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.060	-0.026	7.115	0.162	0.162	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.925	-0.956	10.103	-0.875	-0.875	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.068	-0.054	13.052	0.074	0.074	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.002	0.020	15.145	0.044	0.044	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.827	-0.911	17.364	-0.260	-0.260	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.800	0.884	19.852	0.227	0.227	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.024	0.017	23.001	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.025	-0.020	24.949	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.026	0.021	27.942	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.881	-0.933	30.142	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.002	-0.001	33.015	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.846	0.905	35.482	0.106	0.106	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.009	0.004	38.230	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.006	-0.008	40.131	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.035	-0.023	40.694	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.056	-0.016	43.381	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.029	0.005	45.851	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.808	-0.920	46.549	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.819	-0.913	44.914	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.063	-0.038	42.748	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.016	0.008	41.885	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.011	0.008	42.940	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.021	0.004	35.730	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.031	0.017	37.982	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.918	0.959	37.614	0.062	0.062	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.857	-0.928	38.410	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.003	0.002	33.239	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.002	0.002	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.862	0.914	34.721	0.061	0.061	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.011	0.040	31.091	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.025	-0.072	28.171	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.028	-0.008	30.476	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.865	0.894	32.488	0.063	0.063	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.042	-0.024	23.246	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.016	-0.008	27.602	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.968	-0.984	28.217	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.886	0.957	28.421	0.070	0.070	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.813	0.910	21.004	0.124	0.124	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.010	0.008	24.881	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.018	-0.011	21.557	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.087	-0.049	26.532	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.034	0.022	28.574	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.853	-0.928	31.135	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.006	-0.003	33.701	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.038	-0.001	34.682	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.800	-0.921	36.572	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.049	0.014	39.009	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.068	-0.005	41.559	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.907	-0.971	44.000	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.068	-0.004	45.863	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.803	-0.911	48.340	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.105	-0.047	49.677	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.054	0.028	47.827	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.047	-0.040	44.517	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.037	-0.023	39.424	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.948	0.966	42.466	0.068	0.068	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.859	-0.939	39.446	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.001	0.031	36.210	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.002	0.013	33.480	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.020	-0.033	30.194	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.035	0.027	29.187	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.032	0.013	25.185	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.906	0.961	24.181	0.111	0.111	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.013	-0.018	22.508	0.022	0.022	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.980	0.999	15.621	0.128	0.128	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.076	0.033	14.588	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.000	-0.001	17.395	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.028	-0.021	18.649	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.028	0.007	16.777	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.019	0.013	17.789	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.004	-0.004	19.702	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.892	0.967	15.787	0.402	0.402	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.051	-0.035	16.309	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.721	-0.800	22.743	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.004	0.012	25.685	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.047	0.022	27.584	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.034	-0.012	30.326	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.037	0.065	29.610	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.856	0.894	34.181	0.085	0.085	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.054	0.045	37.197	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.038	-0.021	39.608	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.837	0.904	41.902	0.062	0.062	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.005	0.041	44.775	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.005	0.008	47.558	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.067	0.026	46.977	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.016	-0.010	49.563	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.984	-0.973	51.898	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.039	0.004	53.050	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.053	-0.023	52.920	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.025	0.023	53.945	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.899	0.946	50.879	0.040	0.040	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.020	-0.008	45.423	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.015	0.001	46.215	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	-0.031	42.737	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.029	-0.008	42.468	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.027	-0.006	37.856	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.009	0.032	36.728	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.016	-0.024	33.976	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.025	0.033	29.364	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.006	-0.004	29.686	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.001	-0.009	24.475	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.026	-0.014	25.399	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.027	0.028	21.434	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.855	-0.942	23.446	-0.155	-0.155	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.005	-0.002	23.442	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.846	-0.916	23.733	-0.175	-0.175	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.962	-0.996	26.269	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.825	0.902	20.823	0.297	0.297	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.847	-0.919	22.228	-0.300	-0.300	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.038	-0.017	25.130	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.941	-0.947	28.317	-0.130	-0.130	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.041	-0.033	31.748	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.893	0.963	34.866	0.108	0.108	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.013	-0.001	37.908	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.838	-0.932	40.841	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.928	-0.951	38.658	-0.103	-0.103	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.045	-0.039	37.769	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.943	0.991	41.672	0.078	0.078	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.026	41.722	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.898	-0.950	45.107	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.023	-0.016	47.040	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.012	-0.002	48.565	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.965	0.980	51.496	0.045	0.045	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.030	0.004	51.385	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.005	-0.035	52.532	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.003	0.043	54.338	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.079	-0.050	55.669	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.016	-0.029	57.731	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.025	0.039	57.739	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.028	0.000	58.653	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.070	-0.035	56.403	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.113	0.100	51.794	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.105	-0.076	54.149	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.882	0.956	49.491	0.059	0.059	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.058	0.010	47.187	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.901	-0.968	48.816	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.089	-0.063	46.464	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.014	-0.010	46.922	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.037	-0.015	42.993	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.901	0.965	43.765	0.069	0.069	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.015	0.004	39.151	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.051	-0.025	41.089	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	HIS	0	0.068	0.029	35.762	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.035	-0.041	39.608	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.037	-0.001	38.375	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.039	0.020	35.494	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.003	0.017	38.497	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.000	0.003	34.203	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.019	-0.011	38.557	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.036	0.001	36.530	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.043	-0.044	39.753	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.006	0.012	40.172	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.045	0.015	42.892	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.042	0.001	41.341	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.891	-0.966	43.073	-0.064	-0.064	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.824	0.942	36.662	0.091	0.091	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.048	0.042	43.879	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.060	0.001	44.121	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.010	-0.004	40.119	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.076	0.035	40.228	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.071	0.041	39.291	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.971	1.009	39.544	0.079	0.079	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.023	0.001	36.005	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.000	0.005	35.088	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.014	-0.017	35.142	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.038	-0.032	34.909	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.808	0.918	29.333	0.127	0.127	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.027	0.011	30.940	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.024	-0.011	32.278	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.962	0.998	29.145	0.150	0.150	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.032	0.028	27.749	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.866	0.900	28.620	0.122	0.122	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.014	-0.006	31.350	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.047	0.025	21.585	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.012	26.198	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.010	0.009	27.904	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.023	-0.027	28.563	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.966	0.986	20.246	0.346	0.346	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.798	-0.898	26.682	-0.167	-0.167	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.067	-0.061	29.291	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.904	0.949	27.445	0.175	0.175	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.921	-0.932	26.488	-0.196	-0.196	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.898	0.957	28.399	0.144	0.144	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.927	-0.962	31.301	-0.120	-0.120	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.104	-0.059	27.178	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.035	-0.010	29.702	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.056	-0.007	31.643	0.007	0.007	0.000	0.000	0.000	0.000
269	A	279	ARG	1	1.041	1.009	29.896	0.137	0.137	0.000	0.000	0.000	0.000
270	A	280	SER	0	-0.059	-0.039	35.855	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	281	GLU	-1	-0.920	-0.971	31.687	-0.131	-0.131	0.000	0.000	0.000	0.000
272	A	282	LYS	1	0.807	0.926	32.508	0.098	0.098	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.072	0.045	26.966	0.002	0.002	0.000	0.000	0.000	0.000
274	A	284	ARG	1	0.804	0.869	26.053	0.132	0.132	0.000	0.000	0.000	0.000
275	A	285	THR	0	-0.090	-0.055	31.372	0.005	0.005	0.000	0.000	0.000	0.000
276	A	286	TYR	0	0.054	-0.003	31.518	0.001	0.001	0.000	0.000	0.000	0.000
277	A	287	ASN	0	-0.034	-0.030	36.369	0.005	0.005	0.000	0.000	0.000	0.000
278	A	288	PHE	0	0.095	0.011	38.950	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	PRO	0	-0.060	-0.021	41.396	0.002	0.002	0.000	0.000	0.000	0.000
280	A	290	GLN	0	0.028	0.005	39.727	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	291	ASN	0	0.026	0.015	37.941	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	292	ARG	1	0.913	0.955	34.938	0.067	0.067	0.000	0.000	0.000	0.000
283	A	293	VAL	0	-0.024	-0.012	30.641	0.000	0.000	0.000	0.000	0.000	0.000
284	A	294	THR	0	-0.037	-0.044	30.715	0.002	0.002	0.000	0.000	0.000	0.000
285	A	295	ASP	-1	-0.743	-0.868	26.139	-0.147	-0.147	0.000	0.000	0.000	0.000
286	A	296	HIS	0	-0.030	-0.012	28.176	0.006	0.006	0.000	0.000	0.000	0.000
287	A	297	ARG	1	0.809	0.904	24.379	0.173	0.173	0.000	0.000	0.000	0.000
288	A	298	ILE	0	0.059	0.037	21.322	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	299	ASN	0	-0.088	-0.041	24.416	0.011	0.011	0.000	0.000	0.000	0.000
290	A	300	TYR	0	0.010	-0.011	24.965	0.006	0.006	0.000	0.000	0.000	0.000
291	A	301	THR	0	-0.029	-0.007	27.076	0.000	0.000	0.000	0.000	0.000	0.000
292	A	302	SER	0	0.022	0.027	29.514	0.005	0.005	0.000	0.000	0.000	0.000
293	A	303	TYR	0	-0.005	-0.024	31.287	0.000	0.000	0.000	0.000	0.000	0.000
294	A	304	ARG	1	0.890	0.928	28.729	0.070	0.070	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.026	0.018	34.057	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	306	GLN	0	0.026	0.000	34.968	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.838	-0.885	33.417	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	308	ILE	0	-0.011	-0.008	29.423	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	309	LEU	0	-0.047	-0.057	31.999	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.921	-0.938	34.606	-0.058	-0.058	0.000	0.000	0.000	0.000
301	A	311	GLY	0	0.006	0.009	31.320	0.002	0.002	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.893	-0.947	28.398	-0.075	-0.075	0.000	0.000	0.000	0.000
303	A	313	LEU	0	-0.016	-0.027	25.841	0.003	0.003	0.000	0.000	0.000	0.000
304	A	314	ASP	-1	-0.756	-0.855	22.642	-0.122	-0.122	0.000	0.000	0.000	0.000
305	A	315	GLU	-1	-0.693	-0.783	22.677	-0.084	-0.084	0.000	0.000	0.000	0.000
306	A	316	ILE	0	-0.045	-0.030	23.729	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.012	-0.012	19.830	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	318	SER	0	0.031	0.033	18.659	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	319	LYS	1	0.962	1.000	18.519	0.092	0.092	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.093	-0.049	19.997	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	321	ILE	0	-0.022	-0.005	14.191	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	322	GLU	-1	-0.893	-0.945	14.896	-0.175	-0.175	0.000	0.000	0.000	0.000
313	A	323	HIS	0	0.017	-0.002	14.807	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	324	ASP	-1	-0.898	-0.932	15.286	-0.407	-0.407	0.000	0.000	0.000	0.000
315	A	325	ILE	0	0.032	-0.013	9.535	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.945	-0.961	11.204	-0.289	-0.289	0.000	0.000	0.000	0.000
317	A	327	ASN	0	-0.102	-0.067	13.486	0.018	0.018	0.000	0.000	0.000	0.000
318	A	328	ASN	0	-0.044	-0.007	13.744	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.027	-0.054	11.423	-0.033	-0.033	0.000	0.000	0.000	0.000
320	A	330	GLU	-1	-0.903	-0.964	8.147	-0.756	-0.756	0.000	0.000	0.000	0.000
321	A	331	GLU	-1	-0.916	-0.921	7.073	-0.647	-0.647	0.000	0.000	0.000	0.000
322	A	332	VAL	0	-0.128	-0.049	7.816	-0.106	-0.106	0.000	0.000	0.000	0.000
323	A	333	LEU	0	-0.127	-0.029	6.395	0.020	0.020	0.000	0.000	0.000	0.000

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