FMO DATABASE

FMODB ID: N3M4Q

Calculation Name: 2IJR-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3859902.473807
FMO2-HF: Nuclear repulsion	3746293.932255
FMO2-HF: Total energy	-113608.541553
FMO2-MP2: Total energy	-113934.419871

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.
-8.425	-6.504	0.009	-0.823	-1.106	-0.001

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 : -0.030 / q_NPA : -0.034

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	-0.874	-0.934	3.615	-7.941	-6.020	0.009	-0.823	-1.106	-0.001
4	A	4	TRP	0	-0.037	-0.023	5.777	1.197	1.197	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.040	-0.003	8.710	0.019	0.019	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.939	0.974	12.185	0.732	0.732	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.019	0.007	14.531	0.077	0.077	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.797	0.857	18.036	0.356	0.356	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.013	0.008	21.211	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.930	-0.966	24.519	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.022	0.009	27.938	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.066	0.026	30.489	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.014	0.030	34.391	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ARG	1	1.035	0.996	36.506	0.083	0.083	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.047	-0.046	38.065	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.015	0.013	37.685	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.034	0.018	36.210	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.058	0.025	32.454	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.873	-0.933	32.957	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.014	0.015	33.674	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.006	0.025	27.175	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.021	0.009	29.004	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.003	-0.007	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.013	0.006	23.735	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.042	-0.034	24.118	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.087	-0.053	24.623	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.040	0.045	26.668	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-1.036	-1.030	27.412	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.892	-0.945	28.910	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.014	0.002	31.067	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.043	0.019	28.945	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	-0.018	31.093	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.001	-0.045	26.027	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.958	0.975	26.536	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.049	-0.019	30.803	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.052	0.024	34.010	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.047	0.022	28.033	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.001	-0.003	30.321	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.021	0.007	33.169	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.017	-0.019	34.091	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.024	0.030	29.759	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.856	0.941	34.291	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	-0.011	37.505	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.053	0.023	33.929	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.049	-0.023	34.390	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.001	-0.007	38.102	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.014	-0.003	41.134	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.062	-0.011	38.256	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.069	-0.031	40.909	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.003	0.022	43.229	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.115	-0.068	43.912	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.003	-0.001	43.431	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.900	0.965	45.877	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.042	0.029	46.300	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.018	0.012	48.582	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.919	0.967	50.276	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.017	-0.006	50.487	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.035	-0.020	44.247	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.900	-0.949	43.654	0.032	0.032	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.022	-0.014	34.740	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.033	0.008	38.907	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.040	0.040	34.114	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.019	-0.020	34.224	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.076	0.037	37.024	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.937	0.954	36.655	-0.066	-0.066	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.031	-0.005	38.310	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.001	-0.011	40.521	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.001	0.017	43.618	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.075	-0.029	44.113	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.003	0.005	47.988	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.010	0.044	49.246	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.011	-0.040	51.930	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.106	-0.051	52.711	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.106	0.045	54.043	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.032	-0.005	52.853	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.057	0.016	52.329	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.029	0.017	49.032	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.029	-0.006	48.157	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.001	0.000	49.045	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.004	0.006	46.335	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.027	0.011	41.443	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.049	0.020	44.126	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.038	0.030	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.005	-0.005	36.219	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.005	-0.019	40.475	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.939	-0.962	41.088	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.062	-0.038	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.009	0.001	34.608	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.018	36.441	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.881	0.957	38.357	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.815	-0.914	31.636	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.053	-0.021	34.033	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.135	0.073	32.625	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.090	-0.041	31.163	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.742	-0.860	33.068	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.068	0.028	35.508	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-1.005	-1.013	38.872	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.086	-0.063	37.165	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.062	0.058	34.027	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.940	0.974	37.974	0.028	0.028	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.048	-0.044	41.251	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.012	0.008	36.510	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.862	-0.942	40.336	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.835	0.920	41.908	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.018	-0.010	42.021	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.081	0.035	40.200	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.061	-0.018	43.228	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.029	-0.085	46.387	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.010	0.052	44.402	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.010	0.022	46.366	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.006	-0.001	40.427	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.036	-0.015	42.540	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.008	-0.029	43.587	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.311	0.243	44.628	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LYN	0	0.077	0.133	43.979	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.136	-0.018	39.247	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-1.445	-1.315	43.682	0.028	0.028	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.028	0.038	46.463	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.021	-0.007	43.376	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.001	-0.022	47.187	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.880	-0.921	46.021	0.046	0.046	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.045	0.034	44.820	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.028	-0.018	44.016	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.885	0.956	41.692	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.007	0.000	40.337	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.002	-0.004	39.127	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.032	0.026	37.176	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.006	0.001	35.780	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.024	-0.012	34.416	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.011	-0.011	33.055	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.012	0.026	31.472	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.010	0.000	30.442	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.909	0.930	28.618	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.025	0.025	26.852	0.022	0.022	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.067	-0.022	25.577	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.053	0.008	21.375	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.818	-0.893	22.359	0.105	0.105	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.059	-0.050	23.842	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.083	-0.051	25.490	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.009	0.028	21.768	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.052	-0.011	20.685	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.022	0.001	16.756	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.004	0.014	18.367	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.008	-0.011	20.879	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.041	-0.049	24.495	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.025	-0.018	26.967	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.023	0.018	29.604	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.007	0.025	29.993	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.023	-0.023	32.633	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.045	0.018	35.652	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.034	0.023	37.172	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.785	-0.893	34.836	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.089	-0.044	32.027	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	TRP	0	0.067	0.012	33.986	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.029	-0.017	36.801	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.947	0.962	27.882	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.024	-0.007	31.406	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.026	-0.019	34.037	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.072	-0.017	34.036	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.024	0.000	33.719	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.015	-0.004	26.250	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.935	-0.989	31.854	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.012	0.027	28.808	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.014	0.001	26.957	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.044	-0.018	21.619	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.043	0.011	20.536	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.033	-0.022	21.106	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.733	-0.837	22.178	-0.116	-0.116	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.011	0.014	19.686	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.023	-0.002	23.044	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.099	-0.028	26.460	0.019	0.019	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.056	-0.018	26.407	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.070	0.052	26.678	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.038	0.005	27.975	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.026	-0.026	26.559	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.886	0.919	28.463	0.029	0.029	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.010	29.724	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.003	-0.013	31.257	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.012	-0.008	25.696	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.793	-0.855	25.989	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.103	-0.030	27.350	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.004	-0.005	26.525	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.041	24.278	0.016	0.016	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.003	-0.030	18.673	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.036	-0.004	21.866	0.024	0.024	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.004	-0.022	23.365	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.064	-0.015	27.209	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.055	-0.024	29.716	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.019	-0.008	30.581	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.016	-0.004	30.908	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.050	-0.015	28.839	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.053	0.025	25.346	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.000	0.010	21.811	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.013	-0.019	20.629	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.025	-0.001	15.086	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.877	-0.950	19.084	0.023	0.023	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.036	-0.011	21.274	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.027	-0.042	19.396	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.013	0.004	17.924	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.066	-0.019	19.731	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.052	-0.024	23.274	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.029	-0.033	20.689	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.025	0.034	19.946	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.046	-0.022	15.321	-0.073	-0.073	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.002	-0.001	14.655	0.030	0.030	0.000	0.000	0.000	0.000
206	A	206	TRP	0	-0.057	-0.023	14.504	0.029	0.029	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.056	0.040	16.423	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.012	0.001	17.968	0.026	0.026	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.038	0.006	15.865	-0.051	-0.051	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.066	-0.039	11.035	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.033	-0.012	13.486	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.004	0.015	15.752	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.031	-0.006	18.857	0.030	0.030	0.000	0.000	0.000	0.000
214	A	214	TRP	0	0.011	-0.005	21.460	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.005	-0.012	24.943	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.787	0.909	28.431	0.118	0.118	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.872	-0.910	30.673	-0.166	-0.166	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.906	0.919	32.774	0.139	0.139	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.012	-0.021	35.145	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.019	-0.009	37.304	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.042	0.048	33.177	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.021	0.006	27.891	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.852	0.944	26.002	0.207	0.207	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.015	0.010	22.252	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.855	-0.897	18.904	-0.371	-0.371	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.003	-0.017	16.624	0.029	0.029	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.860	-0.933	11.637	-0.818	-0.818	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.018	-0.029	13.306	0.088	0.088	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.013	0.011	10.117	-0.205	-0.205	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.002	0.028	8.445	0.299	0.299	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.008	-0.034	10.316	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.010	0.017	13.985	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.031	0.006	17.249	0.027	0.027	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.003	-0.012	19.940	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.042	0.030	22.341	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.932	-0.961	25.384	-0.116	-0.116	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.021	0.002	22.505	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.011	0.004	22.067	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.015	0.008	26.207	0.008	0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.883	-0.957	29.028	-0.100	-0.100	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.029	-0.021	24.810	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.062	-0.022	29.040	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.090	0.041	31.612	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.044	-0.008	31.723	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.045	-0.052	28.594	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.923	-0.958	33.750	-0.096	-0.096	0.000	0.000	0.000	0.000
247	A	247	CYS	0	-0.181	-0.099	32.610	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.916	-0.950	33.236	-0.154	-0.154	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.022	-0.025	26.671	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.901	0.956	28.100	0.191	0.191	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.018	-0.026	20.068	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.043	-0.009	21.490	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.003	0.001	17.475	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.013	-0.014	15.079	0.063	0.063	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.756	-0.902	8.871	-2.162	-2.162	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.070	-0.029	10.631	0.075	0.075	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.016	0.014	5.936	0.271	0.271	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.071	-0.036	7.310	0.485	0.485	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.032	0.000	10.761	0.189	0.189	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.011	0.007	11.738	0.125	0.125	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.865	0.914	15.424	0.442	0.442	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.011	0.008	18.189	0.038	0.038	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.006	-0.017	21.551	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.787	-0.902	24.300	-0.253	-0.253	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.075	-0.026	26.639	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.055	0.022	25.150	0.009	0.009	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.843	-0.934	31.109	-0.125	-0.125	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.817	0.921	34.504	0.120	0.120	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.002	-0.005	33.556	0.009	0.009	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.986	-0.985	34.113	-0.114	-0.114	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.088	-0.044	27.436	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.016	-0.012	32.185	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.945	-0.977	31.808	-0.172	-0.172	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.007	0.033	26.492	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.016	-0.022	26.605	0.017	0.017	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.958	-0.968	24.419	-0.264	-0.264	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.038	-0.009	19.725	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	-0.026	23.122	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.089	-0.025	22.642	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.069	0.022	24.074	0.025	0.025	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.033	-0.001	24.954	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.060	-0.036	23.307	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	NME	0	0.030	0.030	25.373	-0.004	-0.004	0.000	0.000	0.000	0.000

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