FMO DATABASE

FMODB ID: YVL72

Calculation Name: 4EQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQ2

Chain ID: A

ChEMBL ID:

UniProt ID: B4XN22

Base Structure: X-ray

Registration Date: 2023-09-24

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2185989.472272
FMO2-HF: Nuclear repulsion	2103330.876538
FMO2-HF: Total energy	-82658.595734
FMO2-MP2: Total energy	-82897.259822

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-1.239	1.462	0.049	-1.176	-1.574	0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.009

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	4	PRO	0	-0.006	0.009	3.815	-0.604	1.264	-0.016	-0.868	-0.984	0.005
4	A	5	SER	0	0.045	0.014	5.585	0.482	0.482	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.041	-0.020	8.826	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.012	0.002	11.876	0.043	0.043	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.039	0.022	13.827	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.006	0.002	16.158	0.018	0.018	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.009	-0.011	18.731	0.039	0.039	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.067	0.049	22.515	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.833	0.917	25.459	0.192	0.192	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.038	0.008	28.658	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.935	0.965	31.861	0.116	0.116	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.026	0.017	35.225	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.055	0.033	35.930	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.862	0.951	32.373	0.127	0.127	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.009	0.000	28.523	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.009	0.013	25.975	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.017	0.006	20.191	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.002	-0.020	21.802	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.014	0.012	15.639	0.021	0.021	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.031	-0.013	16.318	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.018	-0.033	8.137	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.002	0.007	8.984	0.121	0.121	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.001	-0.003	11.901	0.019	0.019	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.025	-0.009	7.420	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.023	-0.002	11.937	0.072	0.072	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.889	-0.939	11.733	-0.431	-0.431	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.038	-0.002	13.447	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.031	-0.009	11.793	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.044	-0.010	13.148	0.137	0.137	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.015	-0.003	12.937	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.020	-0.005	15.147	0.063	0.063	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.024	0.010	16.195	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.812	-0.853	18.039	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.067	0.019	20.456	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.810	0.919	21.806	0.137	0.137	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.049	0.022	25.047	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.010	-0.037	28.818	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.013	0.009	31.080	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.008	0.012	28.431	0.005	0.005	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.011	0.006	27.739	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.863	0.921	24.600	0.055	0.055	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.066	-0.058	20.002	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.027	-0.002	22.604	0.016	0.016	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.022	-0.024	21.041	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.047	0.041	22.323	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.007	-0.005	23.527	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.010	-0.007	25.051	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.088	-0.037	21.440	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.046	0.014	19.404	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.017	-0.015	16.907	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.025	0.031	18.409	0.014	0.014	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.056	0.017	18.045	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.020	-0.005	18.785	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.004	-0.009	17.281	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.041	-0.031	19.718	0.021	0.021	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.784	-0.857	23.987	-0.143	-0.143	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.053	0.018	23.966	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.076	-0.080	27.996	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.875	-0.939	29.323	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.888	-0.947	26.824	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.104	-0.044	28.679	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.022	-0.034	31.971	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.797	-0.860	34.045	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.030	-0.002	34.681	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.048	0.013	36.389	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	HIS	1	0.797	0.895	33.696	0.066	0.066	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.039	-0.038	29.411	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.004	0.013	27.087	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	TRP	0	-0.004	-0.002	22.440	0.004	0.004	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.048	0.013	21.503	0.006	0.006	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.841	0.917	16.160	0.187	0.187	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.007	0.010	14.845	0.014	0.014	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.882	0.956	10.732	0.285	0.285	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.014	0.000	9.283	0.086	0.086	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.048	-0.031	9.227	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.005	-0.009	7.860	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.084	0.063	8.627	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.069	-0.044	9.299	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.019	-0.004	3.164	-0.902	-0.069	0.065	-0.308	-0.590	-0.003
82	A	84	GLN	0	0.037	0.014	6.266	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.006	0.020	5.542	0.025	0.025	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.009	-0.009	6.604	0.247	0.247	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.044	-0.065	8.806	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.013	0.008	12.267	0.019	0.019	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.806	-0.896	13.775	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.035	-0.018	17.463	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.919	-0.959	20.452	-0.170	-0.170	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.836	-0.896	23.289	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.001	-0.008	26.281	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.038	0.006	28.395	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.001	0.023	32.138	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.000	-0.013	34.192	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.823	0.929	31.444	0.089	0.089	0.000	0.000	0.000	0.000
96	A	98	HIS	0	0.001	-0.012	29.469	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.039	-0.004	32.730	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.927	0.962	33.349	0.117	0.117	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.065	0.026	36.683	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.030	-0.022	39.954	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.015	0.031	40.897	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.019	-0.002	44.454	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.889	0.958	46.995	0.060	0.060	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.011	-0.003	48.913	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.032	-0.026	52.317	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.006	0.022	55.478	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.015	-0.007	58.590	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.921	0.945	62.154	0.033	0.033	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.053	-0.008	65.676	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.014	0.000	68.795	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.046	0.012	69.991	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.850	-0.888	67.528	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.005	-0.015	61.816	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.001	0.010	61.108	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.053	-0.039	56.090	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.820	-0.881	55.875	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.060	-0.042	50.671	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.085	0.040	49.100	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	HIS	1	0.834	0.902	43.551	0.071	0.071	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.008	0.000	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.881	-0.950	40.066	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.033	-0.014	40.710	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.003	0.007	38.494	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.040	0.022	41.234	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.030	0.007	42.871	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.885	-0.934	44.378	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.052	-0.015	39.201	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.883	0.939	35.485	0.098	0.098	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.067	0.026	40.512	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	TRP	0	-0.011	0.001	36.368	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.004	0.005	40.388	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.964	0.975	42.337	0.053	0.053	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.952	-0.966	44.018	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.028	-0.017	40.923	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.024	-0.052	42.771	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.010	0.007	46.924	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.915	-0.953	46.847	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.094	-0.035	46.350	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.008	0.009	48.659	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	TYR	0	0.028	-0.003	47.881	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.030	-0.023	50.412	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.003	-0.010	52.339	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.045	-0.023	52.309	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.006	-0.003	56.039	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.925	0.941	54.719	0.044	0.044	0.000	0.000	0.000	0.000
146	A	148	ASN	0	-0.025	-0.008	60.144	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.015	-0.024	61.139	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.780	-0.866	62.568	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.047	-0.038	66.071	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.893	-0.942	62.480	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.137	-0.046	62.740	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.966	0.964	54.568	0.039	0.039	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.921	0.956	60.391	0.032	0.032	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.012	-0.002	56.606	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.028	0.020	57.508	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.022	0.005	54.181	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.031	-0.004	54.656	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.047	-0.004	53.991	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.886	-0.931	54.047	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	162	CYS	0	-0.129	-0.034	52.995	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.837	-0.926	53.424	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.043	-0.023	51.275	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.054	-0.024	46.906	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.985	-0.997	50.679	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.005	-0.032	55.030	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.008	0.001	58.319	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.023	0.003	60.654	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.075	-0.042	60.255	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	PRO	0	0.006	0.010	64.875	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.009	-0.007	66.518	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.092	-0.047	67.343	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.015	-0.028	70.434	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.828	-0.915	71.216	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	177	GLY	0	-0.043	-0.007	72.176	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.075	-0.027	67.808	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	THR	0	-0.008	-0.020	62.549	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.013	-0.007	62.680	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.015	-0.020	55.654	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.016	-0.001	55.974	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	SER	0	0.007	0.009	51.258	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.019	-0.001	50.822	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.882	0.955	46.631	0.053	0.053	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.026	0.019	46.261	0.002	0.002	0.000	0.000	0.000	0.000
184	A	187	HIS	0	-0.024	0.006	45.934	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.025	0.003	43.041	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	PHE	0	0.030	0.001	42.508	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.874	-0.928	47.321	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.897	-0.961	46.742	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.078	-0.024	42.723	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	193	ILE	0	-0.012	-0.001	39.501	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	194	VAL	0	-0.003	0.012	42.199	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.016	-0.007	41.968	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.068	-0.037	41.456	0.002	0.002	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.009	-0.018	43.454	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	SER	0	-0.010	0.003	45.945	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.977	-0.986	47.568	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.869	-0.940	49.587	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.011	0.018	53.373	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	ILE	0	-0.002	-0.004	59.196	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	TRP	0	0.020	0.013	62.548	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.028	-0.023	66.153	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.060	-0.024	69.005	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.047	0.046	72.693	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)