FMO DATABASE

FMODB ID: 3QZ7L

Calculation Name: 2AP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AP3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2042848.572946
FMO2-HF: Nuclear repulsion	1964429.673755
FMO2-HF: Total energy	-78418.899191
FMO2-MP2: Total energy	-78652.788797

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.
-0.993	3.356	1.183	-2.234	-3.298	-0.005

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 : 0.063 / 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	MET	0	-0.020	-0.019	3.866	-1.259	0.551	-0.001	-0.938	-0.871	0.005
4	A	4	GLY	0	0.050	0.041	3.175	0.446	1.021	0.051	-0.231	-0.395	0.000
5	A	5	ILE	0	-0.061	-0.022	3.478	0.758	1.521	0.099	-0.182	-0.680	-0.001
6	A	6	GLN	0	0.000	0.000	2.789	-0.599	0.588	1.035	-0.882	-1.340	-0.009
7	A	7	ARG	1	0.902	0.932	5.275	0.049	0.063	-0.001	-0.001	-0.012	0.000
8	A	8	PRO	0	0.017	0.006	8.250	0.168	0.168	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.086	0.067	8.820	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.041	0.000	10.991	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.061	0.022	14.131	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.048	-0.035	12.461	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.026	-0.024	14.525	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.749	-0.873	16.849	0.266	0.266	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.985	0.993	16.654	-0.329	-0.329	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.834	0.940	18.658	-0.204	-0.204	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.796	-0.866	20.612	0.129	0.129	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.073	0.025	22.301	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.906	0.938	20.470	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.039	-0.007	25.101	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.005	-0.047	26.949	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.015	0.008	27.504	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.964	0.986	29.409	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.019	-0.013	30.047	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.041	0.021	33.018	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.800	-0.892	33.821	0.061	0.061	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.864	0.927	35.066	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.021	0.000	36.679	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.778	0.875	37.629	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.880	-0.941	37.891	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.870	-0.911	41.066	0.033	0.033	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.762	-0.842	43.405	0.047	0.047	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.811	-0.871	45.353	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.028	-0.001	47.102	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.042	0.035	47.506	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.941	0.977	47.020	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.042	-0.037	51.020	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.014	0.017	53.411	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.023	0.009	54.099	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.778	0.864	51.044	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.903	0.951	56.943	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.023	0.009	57.612	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.012	0.011	59.271	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.801	-0.897	61.129	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.027	0.006	62.816	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.759	-0.876	63.751	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.833	-0.901	64.531	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.780	0.886	66.013	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.829	0.908	67.147	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.853	0.907	64.729	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.856	0.928	68.679	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.019	0.026	73.384	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.047	-0.041	74.115	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.921	-0.945	76.792	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.834	-0.932	79.478	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.074	-0.042	77.827	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.066	-0.044	79.905	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.036	0.033	83.253	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.957	0.966	85.589	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.831	-0.884	87.652	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.061	0.004	87.124	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.030	-0.004	86.906	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.017	-0.006	82.948	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.892	0.949	82.517	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.003	-0.003	82.092	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.830	0.896	77.308	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.069	0.035	78.059	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.005	0.001	77.053	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.876	0.930	76.846	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.813	-0.890	74.641	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.012	-0.005	72.504	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.064	-0.034	71.931	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.859	0.918	69.512	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.004	-0.014	68.028	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.018	-0.009	67.256	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.779	-0.870	66.230	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.838	-0.903	65.464	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.766	0.865	62.676	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.033	-0.012	61.395	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.849	0.897	60.906	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.822	-0.893	58.098	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.014	0.000	55.431	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.794	-0.871	56.111	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.859	0.920	54.605	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.848	-0.912	51.534	0.035	0.035	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.800	-0.896	51.157	0.034	0.034	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.867	-0.941	51.218	0.032	0.032	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.055	-0.016	48.400	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.003	-0.008	46.492	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.934	0.969	46.465	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.834	0.906	42.421	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.022	-0.031	42.783	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.844	-0.915	41.861	0.055	0.055	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.035	-0.021	42.338	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.832	-0.907	39.585	0.046	0.046	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.026	-0.007	36.253	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.843	0.902	37.323	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.831	0.916	37.060	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.020	0.027	33.541	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.838	0.897	31.160	-0.106	-0.106	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.052	0.042	29.377	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.064	-0.051	25.679	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.031	-0.023	26.741	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.824	-0.903	26.843	0.136	0.136	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.051	-0.027	23.165	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.073	-0.008	21.938	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.831	-0.895	17.205	0.426	0.426	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.024	0.006	19.364	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.818	-0.913	21.082	0.240	0.240	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.046	-0.013	23.961	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.840	0.905	22.076	-0.210	-0.210	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.802	0.889	23.244	-0.249	-0.249	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.905	0.955	26.545	-0.185	-0.185	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.807	-0.893	26.904	0.174	0.174	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.025	0.000	26.944	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.866	0.938	29.973	-0.146	-0.146	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.013	-0.007	32.664	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.018	-0.012	31.583	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.775	-0.882	33.456	0.096	0.096	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.862	-0.931	35.770	0.085	0.085	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.044	-0.022	37.883	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.020	-0.004	35.853	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.799	0.880	37.277	-0.094	-0.094	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.813	-0.894	41.861	0.055	0.055	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.822	0.906	42.514	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.015	-0.025	41.069	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.855	0.926	46.278	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.017	-0.011	47.204	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.068	-0.034	48.678	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.031	0.021	50.398	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.942	-0.975	52.325	0.044	0.044	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.039	-0.032	52.900	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.016	0.011	54.383	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.915	0.961	56.098	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.023	-0.012	58.071	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.027	0.011	58.266	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.866	0.910	57.996	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.905	0.972	61.997	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.026	0.011	63.357	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.055	0.052	63.453	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.025	-0.024	65.200	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.061	-0.023	67.969	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.739	-0.839	67.626	0.022	0.022	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.857	0.904	70.071	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.078	-0.048	71.808	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.006	0.002	73.878	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.039	0.004	70.998	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.961	0.967	74.921	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.011	0.018	77.762	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.028	0.008	78.192	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.041	0.000	79.690	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.085	-0.033	81.756	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.040	0.010	84.755	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.879	-0.939	87.522	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.044	-0.008	83.866	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.050	0.019	85.552	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.045	-0.005	81.854	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.020	0.016	82.843	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.038	0.017	81.798	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.044	0.008	79.092	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.038	0.032	78.144	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.935	-0.959	77.403	0.020	0.020	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.858	0.922	75.460	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.025	-0.004	73.755	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.951	0.988	72.628	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.029	-0.012	71.147	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.011	0.014	68.823	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.822	-0.896	67.798	0.025	0.025	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.028	-0.014	66.290	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.009	-0.037	64.915	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.018	-0.018	63.111	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.830	0.913	62.352	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.916	0.964	60.907	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.007	0.016	57.867	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.849	0.908	56.763	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.843	-0.905	56.542	0.041	0.041	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.019	0.002	53.757	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.066	0.032	53.031	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.854	-0.893	52.112	0.040	0.040	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.782	0.871	50.170	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.062	0.027	47.061	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.002	-0.017	47.396	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.935	0.971	46.415	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.014	0.016	43.099	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.002	0.000	42.493	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.058	-0.038	41.741	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.887	0.961	39.363	-0.079	-0.079	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.029	0.007	37.434	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.015	0.015	35.658	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.828	0.895	34.549	-0.104	-0.104	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.751	-0.880	33.996	0.108	0.108	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.841	0.909	32.007	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.031	-0.005	30.522	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.849	-0.896	29.406	0.127	0.127	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.010	-0.004	27.521	0.014	0.014	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-1.051	-1.022	24.786	0.155	0.155	0.000	0.000	0.000	0.000

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