FMO DATABASE

FMODB ID: 8241Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3860421.071744
FMO2-HF: Nuclear repulsion	3746828.613419
FMO2-HF: Total energy	-113592.458326
FMO2-MP2: Total energy	-113917.941162

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.
-9.277	-6.551	0.012	-1.345	-1.393	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 : -0.001 / q_NPA : -0.004

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	-0.858	-0.927	3.518	-7.771	-5.045	0.012	-1.345	-1.393	0.002
4	A	4	TRP	0	-0.035	-0.021	5.735	1.056	1.056	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.049	-0.008	8.729	0.064	0.064	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.861	0.922	12.163	0.713	0.713	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.015	-0.018	14.527	0.042	0.042	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.744	0.836	18.052	0.352	0.352	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.029	0.017	21.226	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.895	-0.933	24.539	-0.186	-0.186	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.004	0.003	28.054	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.030	-0.002	30.514	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.010	0.044	34.416	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ARG	1	1.052	1.008	36.537	0.100	0.100	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.054	-0.047	38.102	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.009	0.006	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.031	0.018	36.224	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.034	0.015	32.189	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.844	-0.903	33.000	-0.115	-0.115	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.016	0.018	33.724	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.001	0.028	27.172	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.027	0.008	29.073	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.095	-0.044	29.164	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.022	0.015	23.551	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.049	-0.046	24.070	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.104	-0.066	24.679	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.036	0.039	26.732	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.963	-0.986	27.475	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.876	-0.937	29.116	-0.146	-0.146	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.014	-0.004	31.133	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.012	0.011	28.925	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	-0.021	31.160	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.020	-0.029	25.940	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.935	0.966	26.424	0.115	0.115	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.029	-0.015	30.822	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.042	0.017	34.019	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.045	0.026	27.833	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.007	-0.005	31.141	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.008	-0.012	33.187	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.015	-0.023	34.037	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.020	0.028	29.772	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.864	0.931	34.308	0.035	0.035	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.018	-0.012	37.521	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.066	0.028	34.310	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.045	-0.017	34.347	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.000	-0.006	38.117	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.014	-0.008	41.146	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.068	-0.015	38.378	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.069	-0.039	40.925	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.016	0.012	43.243	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.106	-0.061	43.860	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.008	0.006	43.295	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.842	0.934	45.894	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.048	0.025	46.148	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.007	0.008	48.600	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.912	0.956	49.991	0.042	0.042	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.023	-0.010	50.505	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.026	-0.018	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.895	-0.944	43.707	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.017	-0.018	35.574	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.033	0.005	39.010	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.051	0.051	34.110	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.019	-0.022	34.704	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.081	0.039	37.040	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.932	0.958	36.914	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.041	-0.012	37.805	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.003	-0.010	40.538	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.013	0.022	43.687	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.072	-0.025	44.176	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.022	0.018	48.003	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.020	0.037	49.263	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.011	-0.027	51.947	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.059	-0.025	52.729	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.056	0.011	54.061	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.035	-0.009	53.024	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.052	0.015	52.418	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.053	0.028	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.034	-0.001	48.175	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.021	-0.002	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.009	-0.003	46.468	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.045	0.022	41.709	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.016	0.010	44.145	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.026	0.026	45.184	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.020	0.003	36.321	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.008	-0.015	40.495	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.894	-0.948	41.108	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.050	-0.032	38.647	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.012	0.004	34.775	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.020	-0.021	36.461	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.863	0.952	38.377	0.072	0.072	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.806	-0.905	31.700	-0.127	-0.127	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.039	-0.006	34.054	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.123	0.063	32.475	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.078	-0.051	30.841	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.744	-0.846	33.090	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.031	0.013	35.529	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.964	-0.992	38.894	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.040	-0.054	37.310	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.045	0.044	34.046	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.826	0.898	37.995	0.070	0.070	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.035	-0.038	41.277	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.019	0.005	36.658	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.802	-0.884	40.356	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.879	0.947	41.928	0.054	0.054	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.017	-0.001	41.439	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.072	0.032	39.888	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.063	-0.024	43.247	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.030	-0.082	46.405	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.025	0.047	44.334	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.003	0.038	46.447	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.025	-0.009	40.579	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.020	0.002	42.549	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.005	43.604	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.024	43.680	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LYN	0	0.316	0.337	43.994	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.177	0.008	39.485	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-1.456	-1.345	43.695	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.003	0.012	46.475	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.043	-0.014	43.151	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.016	-0.012	47.201	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.780	-0.853	46.128	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.024	0.033	44.831	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.021	-0.022	44.019	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.870	0.932	41.715	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.022	-0.010	40.348	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.019	-0.008	39.138	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.034	0.022	37.286	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.012	-0.011	35.755	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.007	0.014	34.427	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.015	-0.013	33.067	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.018	0.029	31.485	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.008	-0.003	30.363	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.886	0.914	28.629	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.005	0.007	27.177	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.043	-0.008	25.714	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.037	0.000	21.361	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.804	-0.892	22.193	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.076	-0.057	23.858	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.070	-0.051	25.477	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.009	0.029	21.783	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.045	-0.012	20.664	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.022	-0.002	16.773	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.006	0.014	18.378	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.032	-0.023	20.888	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.023	-0.021	24.502	0.019	0.019	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.023	-0.019	26.974	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.004	0.005	29.609	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.002	0.015	30.027	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.029	-0.029	32.641	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.050	0.016	35.661	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.044	0.025	37.183	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.790	-0.875	34.787	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.086	-0.043	32.055	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	TRP	0	0.071	0.014	33.998	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.043	-0.032	36.814	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.924	0.963	27.439	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.016	-0.008	31.191	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.030	-0.024	34.052	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.053	-0.010	33.862	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.022	0.010	33.796	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.004	0.007	26.641	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.941	-0.990	31.929	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.029	28.881	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.008	0.003	26.981	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.036	-0.013	21.638	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.032	0.000	20.890	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.006	-0.001	21.186	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.755	-0.855	22.232	-0.225	-0.225	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.007	0.015	19.585	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.009	0.006	23.376	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.107	-0.031	26.511	0.024	0.024	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.053	-0.018	26.514	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.059	0.047	26.843	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.028	0.010	27.997	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.024	-0.018	26.489	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.829	0.883	28.485	0.144	0.144	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.003	29.745	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.023	-0.021	31.277	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.003	0.003	25.804	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.786	-0.856	25.832	-0.160	-0.160	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.097	-0.032	27.369	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.010	-0.004	26.502	0.024	0.024	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.064	24.295	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.026	-0.038	19.495	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.036	-0.016	21.883	0.017	0.017	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.001	-0.022	23.308	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.073	-0.013	27.224	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.025	-0.015	29.727	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.013	-0.011	30.598	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.003	-0.010	30.909	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.049	-0.017	29.092	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.036	0.023	25.053	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.030	-0.033	21.614	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.019	-0.015	20.907	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.019	-0.001	15.393	-0.079	-0.079	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.847	-0.903	19.105	-0.280	-0.280	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.008	0.007	21.295	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.037	-0.048	19.344	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.003	-0.011	17.980	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.066	-0.017	19.682	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.055	-0.025	23.065	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.028	-0.040	20.730	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.026	0.033	19.957	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.054	-0.024	15.354	-0.105	-0.105	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.008	0.005	14.567	0.057	0.057	0.000	0.000	0.000	0.000
206	A	206	TRP	0	-0.052	-0.029	14.579	0.039	0.039	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.043	0.037	16.445	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.031	0.004	18.020	0.053	0.053	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.020	0.004	15.910	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.066	-0.038	10.435	0.156	0.156	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.086	-0.053	13.408	0.033	0.033	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.010	0.016	15.802	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	0.001	19.176	0.038	0.038	0.000	0.000	0.000	0.000
214	A	214	TRP	0	0.015	-0.004	21.501	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.010	-0.004	24.982	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.806	0.904	28.466	0.122	0.122	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.790	-0.862	30.907	-0.148	-0.148	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.841	0.889	32.802	0.138	0.138	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.006	-0.011	35.177	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.035	-0.033	37.334	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.013	0.038	32.741	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.029	0.011	27.628	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.801	0.913	26.026	0.187	0.187	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.019	0.009	22.087	0.013	0.013	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.802	-0.857	18.851	-0.367	-0.367	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.012	-0.009	16.871	0.029	0.029	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.789	-0.873	11.680	-0.727	-0.727	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.017	-0.021	13.367	0.093	0.093	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.000	0.008	10.155	-0.193	-0.193	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.011	0.027	8.450	0.232	0.232	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.017	-0.038	10.410	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.000	0.030	14.195	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.025	0.003	17.254	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.001	-0.012	19.940	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.038	0.027	22.456	0.014	0.014	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.908	-0.947	25.602	-0.226	-0.226	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.014	-0.004	22.553	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.011	0.000	22.069	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.002	0.004	26.233	0.017	0.017	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.875	-0.946	29.069	-0.167	-0.167	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.031	-0.028	24.646	0.015	0.015	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.054	-0.022	29.075	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.078	0.039	31.642	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.050	-0.016	31.761	0.013	0.013	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.040	-0.047	28.680	0.013	0.013	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.880	-0.934	33.789	-0.127	-0.127	0.000	0.000	0.000	0.000
247	A	247	CYS	0	-0.141	-0.075	32.806	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.866	-0.927	32.661	-0.180	-0.180	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.057	-0.048	26.724	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.857	0.920	28.082	0.205	0.205	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.035	0.007	20.015	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.043	-0.011	21.573	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.035	-0.030	17.437	-0.050	-0.050	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.026	-0.005	14.434	0.087	0.087	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.745	-0.860	9.007	-2.206	-2.206	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.053	-0.031	10.443	0.065	0.065	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.051	-0.013	5.900	0.285	0.285	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.085	-0.061	7.533	0.381	0.381	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.036	0.000	10.968	0.184	0.184	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.011	0.007	12.208	0.122	0.122	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.839	0.901	15.462	0.437	0.437	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.015	0.011	18.135	0.028	0.028	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.010	-0.016	21.500	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.778	-0.880	24.280	-0.348	-0.348	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.015	26.597	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.033	0.008	25.275	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.807	-0.918	31.078	-0.153	-0.153	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.701	0.861	34.521	0.151	0.151	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.004	-0.007	33.579	0.009	0.009	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.975	-0.977	34.164	-0.170	-0.170	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.071	-0.043	27.486	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.027	-0.017	32.334	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.907	-0.959	31.732	-0.208	-0.208	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.019	0.013	26.758	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.004	-0.008	26.637	0.022	0.022	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.958	-0.966	24.439	-0.292	-0.292	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.048	-0.023	19.147	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.015	-0.018	23.078	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.061	-0.010	22.605	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.067	0.023	24.059	0.023	0.023	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.062	-0.021	24.951	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.012	0.009	22.463	0.022	0.022	0.000	0.000	0.000	0.000

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