FMO DATABASE

FMODB ID: GNZM1

Calculation Name: 2IJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IJR

Chain ID: A

ChEMBL ID:

UniProt ID: Q6EVP2

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	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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3857778.231067
FMO2-HF: Nuclear repulsion	3744188.722567
FMO2-HF: Total energy	-113589.5085
FMO2-MP2: Total energy	-113915.294494

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-9.315	-6.787	0.005	-1.223	-1.31	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.003

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	-0.873	-0.935	3.611	-7.510	-4.982	0.005	-1.223	-1.310	0.002
4	A	4	TRP	0	-0.038	-0.023	5.766	0.997	0.997	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.047	-0.005	8.731	0.081	0.081	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.941	0.974	12.173	0.730	0.730	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.012	-0.010	14.519	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.777	0.859	18.057	0.360	0.360	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.014	0.013	21.230	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.929	-0.967	24.538	-0.186	-0.186	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.017	0.007	27.956	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.071	0.028	30.508	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.015	0.028	34.410	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ARG	1	1.033	0.997	36.524	0.103	0.103	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.043	-0.044	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.011	0.011	37.701	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.036	0.018	36.227	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.054	0.024	32.470	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.871	-0.932	32.971	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.013	0.015	33.687	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.006	0.024	27.194	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.028	0.012	29.018	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.011	-0.011	29.123	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.015	0.006	23.752	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.039	-0.033	24.131	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.090	-0.054	24.634	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.039	0.045	26.676	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-1.034	-1.029	27.421	-0.101	-0.101	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.890	-0.944	28.920	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.012	0.001	31.075	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.043	0.019	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	-0.018	31.102	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.002	-0.046	26.036	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.961	0.976	26.531	0.117	0.117	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.052	-0.020	30.800	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.054	0.025	34.007	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.045	0.021	28.029	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.000	-0.003	30.318	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.025	0.009	33.166	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.016	-0.018	34.088	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.020	0.029	29.756	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.859	0.942	34.288	0.036	0.036	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.018	-0.012	37.501	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.051	0.023	33.926	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.047	-0.022	34.388	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.002	-0.008	38.099	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.011	-0.005	41.131	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.056	-0.010	38.254	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.070	-0.031	40.906	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.004	0.022	43.226	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.116	-0.069	43.909	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.003	-0.001	43.427	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.899	0.965	45.874	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.045	0.030	46.296	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.017	0.012	48.579	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.919	0.967	50.272	0.038	0.038	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.018	-0.007	50.484	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.036	-0.021	44.245	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.899	-0.948	43.651	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.023	-0.014	34.739	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.035	0.009	38.904	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.033	0.034	34.110	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.017	-0.018	34.221	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.078	0.038	37.021	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.934	0.953	36.652	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.030	-0.004	38.307	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.003	-0.011	40.518	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.007	0.015	43.615	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.067	-0.027	44.113	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.003	0.005	47.985	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.011	0.045	49.243	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.012	-0.037	51.926	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.105	-0.053	52.708	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.099	0.042	54.040	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.029	-0.004	52.850	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.058	0.016	52.326	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.030	0.017	49.029	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.030	-0.007	48.153	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.002	0.002	49.042	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.011	0.003	46.331	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.029	0.012	41.439	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.051	0.021	44.123	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.039	0.030	45.161	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.004	-0.005	36.215	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.005	-0.019	40.471	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.938	-0.962	41.084	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.061	-0.037	38.672	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.011	0.000	34.604	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	-0.018	36.437	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.881	0.958	38.353	0.078	0.078	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.814	-0.914	31.632	-0.124	-0.124	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.052	-0.020	34.029	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.135	0.072	32.621	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.091	-0.042	31.159	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.746	-0.863	33.064	-0.115	-0.115	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.069	0.031	35.504	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-1.004	-1.015	38.868	-0.091	-0.091	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.085	-0.063	37.161	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.060	0.056	34.023	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.940	0.974	37.970	0.072	0.072	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.050	-0.045	41.247	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.014	0.009	36.507	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.861	-0.942	40.332	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.834	0.919	41.905	0.055	0.055	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.018	-0.010	42.018	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.084	0.035	40.197	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.065	-0.022	43.225	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.026	-0.082	46.384	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.011	0.053	44.392	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.013	0.021	46.362	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.004	-0.002	40.424	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.038	-0.016	42.538	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.005	-0.025	43.584	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.257	0.216	44.625	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LYN	0	0.079	0.118	43.977	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.136	0.001	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-1.393	-1.292	43.679	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.024	0.036	46.461	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.021	-0.006	43.373	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.003	-0.022	47.185	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.880	-0.922	46.019	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.044	0.034	44.818	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.030	-0.017	44.013	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.884	0.955	41.689	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.011	-0.002	40.334	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.006	-0.002	39.124	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.034	0.027	37.174	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.004	0.000	35.777	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.024	-0.012	34.413	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.013	-0.012	33.053	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.012	0.026	31.469	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.010	0.000	30.440	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.907	0.929	28.616	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.028	0.027	26.848	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.067	-0.023	25.575	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.054	0.008	21.373	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.814	-0.892	22.356	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.061	-0.050	23.839	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.086	-0.052	25.487	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.009	0.028	21.765	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.051	-0.011	20.683	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.022	0.001	16.754	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.004	0.014	18.365	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.008	-0.011	20.877	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.039	-0.048	24.494	0.018	0.018	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.025	-0.018	26.965	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.022	0.018	29.602	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.004	0.025	29.992	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.026	-0.023	32.631	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.047	0.019	35.650	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.032	0.022	37.170	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.785	-0.893	34.834	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.087	-0.043	32.021	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	TRP	0	0.059	0.009	33.983	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.029	-0.016	36.798	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.950	0.963	27.879	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.023	-0.007	31.404	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.027	-0.019	34.034	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.072	-0.018	34.035	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.024	0.001	33.720	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.016	-0.004	26.254	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.933	-0.988	31.857	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.012	0.027	28.814	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.014	0.003	26.966	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.046	-0.020	21.626	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.043	0.011	20.545	0.014	0.014	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.025	-0.019	21.120	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.739	-0.839	22.191	-0.230	-0.230	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.007	0.013	19.732	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.019	-0.001	23.041	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.100	-0.029	26.472	0.024	0.024	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.053	-0.017	26.422	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.067	0.052	26.678	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.036	0.005	27.971	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.026	-0.026	26.556	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.885	0.919	28.460	0.146	0.146	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.010	29.721	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.005	-0.013	31.253	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.007	-0.007	25.692	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.797	-0.857	25.985	-0.159	-0.159	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.104	-0.031	27.347	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.006	-0.004	26.521	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.035	0.038	24.275	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.003	-0.028	18.669	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.039	-0.005	21.863	0.017	0.017	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.001	-0.021	23.362	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.064	-0.015	27.206	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.054	-0.024	29.712	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.010	-0.002	30.577	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.004	-0.011	30.903	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.043	-0.011	28.835	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.049	0.023	25.340	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.000	0.010	21.807	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.010	-0.020	20.625	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.022	0.000	15.082	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.879	-0.951	19.080	-0.287	-0.287	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.033	-0.009	21.270	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.028	-0.042	19.393	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.020	0.005	17.814	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.073	-0.022	19.654	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.052	-0.024	23.035	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.026	-0.031	20.685	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.021	0.031	19.915	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.047	-0.024	15.354	-0.107	-0.107	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.001	-0.001	14.651	0.057	0.057	0.000	0.000	0.000	0.000
206	A	206	TRP	0	-0.054	-0.022	14.501	0.040	0.040	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.053	0.040	16.420	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.018	0.003	17.981	0.051	0.051	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.035	0.006	15.879	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.066	-0.038	11.043	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.033	-0.012	13.497	0.036	0.036	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.001	0.013	15.762	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.027	-0.006	18.870	0.039	0.039	0.000	0.000	0.000	0.000
214	A	214	TRP	0	0.010	-0.006	21.473	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.004	-0.011	24.957	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.789	0.910	28.445	0.129	0.129	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.874	-0.910	30.689	-0.161	-0.161	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.909	0.920	32.789	0.135	0.135	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.009	-0.020	35.161	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.022	-0.011	37.321	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.039	0.047	33.195	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.023	0.007	27.907	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.854	0.944	26.019	0.196	0.196	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.017	0.010	22.268	0.012	0.012	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.841	-0.897	18.921	-0.366	-0.366	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.001	-0.018	16.639	0.033	0.033	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.858	-0.932	11.653	-0.815	-0.815	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.019	-0.027	13.326	0.097	0.097	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.014	0.011	10.134	-0.201	-0.201	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.003	0.027	8.526	0.248	0.248	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.007	-0.032	10.410	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.010	0.016	14.195	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.027	0.007	17.280	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.001	-0.014	19.940	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.038	0.028	22.456	0.013	0.013	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.931	-0.962	25.602	-0.228	-0.228	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.025	0.003	22.523	0.013	0.013	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.013	0.002	22.090	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.009	0.007	26.228	0.016	0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.883	-0.956	29.046	-0.170	-0.170	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.025	-0.019	24.834	0.014	0.014	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.057	-0.021	29.058	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.081	0.038	31.631	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.044	-0.008	31.740	0.013	0.013	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.039	-0.049	28.610	0.013	0.013	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.925	-0.960	33.767	-0.130	-0.130	0.000	0.000	0.000	0.000
247	A	247	CYS	0	-0.181	-0.099	32.629	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.909	-0.948	33.224	-0.185	-0.185	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.030	-0.027	26.691	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.897	0.953	28.089	0.210	0.210	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.036	0.005	20.376	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.047	-0.009	21.480	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.001	0.004	17.467	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.009	-0.017	15.070	0.080	0.080	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.760	-0.903	8.863	-2.264	-2.264	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.062	-0.027	10.623	0.056	0.056	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.020	0.012	5.954	0.281	0.281	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.073	-0.036	7.672	0.380	0.380	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.030	0.000	11.006	0.183	0.183	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.011	0.007	12.059	0.120	0.120	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.868	0.915	15.512	0.471	0.471	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.006	0.006	18.184	0.030	0.030	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.002	-0.014	21.543	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.802	-0.910	24.395	-0.345	-0.345	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.071	-0.024	26.628	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.045	0.018	25.286	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.842	-0.933	31.097	-0.157	-0.157	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.819	0.921	34.524	0.152	0.152	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.000	-0.005	33.576	0.009	0.009	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.985	-0.983	34.164	-0.172	-0.172	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.090	-0.045	27.805	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.011	-0.011	32.369	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.945	-0.976	31.811	-0.208	-0.208	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.006	0.032	26.742	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.019	-0.021	26.679	0.022	0.022	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.956	-0.967	24.495	-0.296	-0.296	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.036	-0.008	19.717	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.029	-0.024	23.115	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.094	-0.027	22.636	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.071	0.022	24.065	0.023	0.023	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.043	-0.003	24.944	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.035	-0.011	22.409	0.021	0.021	0.000	0.000	0.000	0.000

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