FMO DATABASE

FMODB ID: 76L5K

Calculation Name: 4HYN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HYN

Chain ID: A

ChEMBL ID:

UniProt ID: G4FDE4

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	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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2210531.546292
FMO2-HF: Nuclear repulsion	2131428.335286
FMO2-HF: Total energy	-79103.211006
FMO2-MP2: Total energy	-79327.441849

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.
-4.868	-2.946	0.06	-0.966	-1.015	-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 : -0.064 / q_NPA : -0.055

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	24	VAL	0	-0.069	-0.052	3.342	-2.513	-0.899	0.013	-0.882	-0.745	-0.002
4	A	25	LEU	0	-0.040	-0.001	6.062	0.448	0.448	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.041	-0.054	8.831	0.204	0.204	0.000	0.000	0.000	0.000
6	A	27	PRO	0	-0.030	-0.032	10.789	0.011	0.011	0.000	0.000	0.000	0.000
7	A	28	GLU	-1	-0.794	-0.874	13.401	-0.151	-0.151	0.000	0.000	0.000	0.000
8	A	29	GLU	-1	-0.822	-0.888	11.892	-0.563	-0.563	0.000	0.000	0.000	0.000
9	A	30	LYS	1	0.822	0.907	9.262	0.228	0.228	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.879	-0.943	15.390	0.007	0.007	0.000	0.000	0.000	0.000
11	A	32	MET	0	-0.046	0.004	17.325	0.005	0.005	0.000	0.000	0.000	0.000
12	A	33	ILE	0	-0.019	-0.021	16.741	0.008	0.008	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.058	0.030	19.516	0.013	0.013	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.966	-0.979	21.523	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	36	ILE	0	-0.026	-0.023	21.860	0.005	0.005	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.032	0.027	23.358	0.001	0.001	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.016	-0.040	24.426	0.012	0.012	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.023	-0.001	27.272	0.004	0.004	0.000	0.000	0.000	0.000
19	A	40	ALA	0	-0.011	0.001	26.896	0.004	0.004	0.000	0.000	0.000	0.000
20	A	41	MET	0	0.021	0.001	27.154	0.000	0.000	0.000	0.000	0.000	0.000
21	A	42	GLY	0	0.063	0.044	29.232	0.007	0.007	0.000	0.000	0.000	0.000
22	A	43	SER	0	-0.016	-0.004	31.914	0.005	0.005	0.000	0.000	0.000	0.000
23	A	44	ALA	0	0.004	-0.002	31.330	0.003	0.003	0.000	0.000	0.000	0.000
24	A	45	ALA	0	0.001	-0.001	32.890	0.003	0.003	0.000	0.000	0.000	0.000
25	A	46	THR	0	-0.029	-0.017	34.539	0.005	0.005	0.000	0.000	0.000	0.000
26	A	47	THR	0	-0.025	-0.018	36.524	0.003	0.003	0.000	0.000	0.000	0.000
27	A	48	LEU	0	-0.012	-0.013	35.571	0.002	0.002	0.000	0.000	0.000	0.000
28	A	49	SER	0	-0.011	-0.020	37.966	0.003	0.003	0.000	0.000	0.000	0.000
29	A	50	MET	0	-0.040	-0.020	40.131	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	ILE	0	-0.066	-0.028	39.563	0.001	0.001	0.000	0.000	0.000	0.000
31	A	52	LEU	0	-0.049	-0.016	40.045	0.002	0.002	0.000	0.000	0.000	0.000
32	A	53	GLY	0	-0.029	-0.015	43.906	0.000	0.000	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.785	0.893	41.943	0.009	0.009	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.856	-0.920	40.507	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	56	ILE	0	-0.067	-0.038	34.881	0.001	0.001	0.000	0.000	0.000	0.000
36	A	57	HIS	0	-0.011	0.019	31.605	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	58	ILE	0	0.001	-0.013	28.343	0.000	0.000	0.000	0.000	0.000	0.000
38	A	59	THR	0	-0.046	-0.020	26.340	0.003	0.003	0.000	0.000	0.000	0.000
39	A	60	VAL	0	0.019	0.014	21.103	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	61	PRO	0	-0.078	-0.024	22.363	0.005	0.005	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.026	-0.029	16.585	0.025	0.025	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.005	0.007	14.939	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.734	0.841	11.185	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.727	-0.849	7.309	-1.241	-1.241	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.834	-0.886	8.120	0.158	0.158	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.866	0.925	3.198	0.980	1.288	0.047	-0.084	-0.270	0.000
47	A	68	MET	0	-0.003	0.008	8.033	0.158	0.158	0.000	0.000	0.000	0.000
48	A	69	LYS	1	0.780	0.863	7.961	0.097	0.097	0.000	0.000	0.000	0.000
49	A	70	ASN	0	-0.070	-0.046	8.460	0.054	0.054	0.000	0.000	0.000	0.000
50	A	71	VAL	0	0.057	0.045	12.160	0.038	0.038	0.000	0.000	0.000	0.000
51	A	72	LYS	1	0.786	0.888	14.483	0.058	0.058	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.039	-0.043	14.582	0.013	0.013	0.000	0.000	0.000	0.000
53	A	74	ASP	-1	-0.833	-0.880	14.257	0.026	0.026	0.000	0.000	0.000	0.000
54	A	75	PHE	0	-0.056	-0.024	17.319	0.004	0.004	0.000	0.000	0.000	0.000
55	A	76	SER	0	0.002	-0.002	20.977	0.006	0.006	0.000	0.000	0.000	0.000
56	A	77	GLY	0	-0.008	0.004	24.005	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	78	GLU	-1	-0.893	-0.936	26.976	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	79	GLN	0	-0.030	-0.026	24.309	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	80	VAL	0	0.006	0.011	28.013	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	81	VAL	0	-0.035	-0.017	23.797	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.023	-0.001	26.110	0.003	0.003	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.025	-0.006	24.964	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	84	VAL	0	-0.001	-0.001	25.484	0.010	0.010	0.000	0.000	0.000	0.000
64	A	85	GLU	-1	-0.887	-0.947	24.083	-0.202	-0.202	0.000	0.000	0.000	0.000
65	A	86	TYR	0	-0.026	-0.018	22.812	0.019	0.019	0.000	0.000	0.000	0.000
66	A	87	THR	0	-0.019	-0.049	26.134	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	88	GLU	-1	-0.803	-0.874	28.241	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	89	GLY	0	0.029	0.035	27.302	0.003	0.003	0.000	0.000	0.000	0.000
69	A	90	LEU	0	-0.055	-0.038	21.608	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.953	-0.974	22.580	-0.184	-0.184	0.000	0.000	0.000	0.000
71	A	92	GLY	0	0.014	0.008	20.826	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.021	0.006	20.644	0.018	0.018	0.000	0.000	0.000	0.000
73	A	94	ASN	0	-0.027	-0.026	20.310	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	95	VAL	0	-0.018	-0.014	20.895	0.017	0.017	0.000	0.000	0.000	0.000
75	A	96	LEU	0	0.026	0.015	21.784	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	97	VAL	0	-0.037	-0.022	21.397	0.000	0.000	0.000	0.000	0.000	0.000
77	A	98	LEU	0	0.048	0.015	24.532	0.006	0.006	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.794	-0.898	27.704	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	100	LYS	1	0.889	0.934	29.168	0.014	0.014	0.000	0.000	0.000	0.000
80	A	101	LYS	1	0.853	0.910	32.635	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	102	LEU	0	0.013	0.009	29.579	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	103	VAL	0	-0.013	-0.009	31.592	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	104	ALA	0	-0.012	-0.005	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	105	VAL	0	-0.023	-0.003	36.061	0.000	0.000	0.000	0.000	0.000	0.000
85	A	106	ILE	0	0.010	-0.004	32.995	0.000	0.000	0.000	0.000	0.000	0.000
86	A	107	ALA	0	-0.002	-0.006	37.345	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.855	-0.941	39.461	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	109	LEU	0	-0.025	-0.008	39.255	0.000	0.000	0.000	0.000	0.000	0.000
89	A	110	MET	0	-0.026	-0.009	38.923	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	111	MET	0	-0.093	-0.043	42.143	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	112	GLY	0	-0.047	-0.012	45.009	0.001	0.001	0.000	0.000	0.000	0.000
92	A	113	GLY	0	-0.036	-0.001	45.732	0.002	0.002	0.000	0.000	0.000	0.000
93	A	114	SER	0	-0.132	-0.095	45.251	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	115	GLY	0	0.071	0.025	41.191	0.000	0.000	0.000	0.000	0.000	0.000
95	A	116	GLU	-1	-0.880	-0.932	40.496	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	117	VAL	0	-0.017	0.007	40.180	0.000	0.000	0.000	0.000	0.000	0.000
97	A	118	GLU	-1	-0.984	-0.996	40.195	0.002	0.002	0.000	0.000	0.000	0.000
98	A	119	THR	0	-0.099	-0.076	39.984	0.000	0.000	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.812	-0.904	33.704	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	121	GLU	-1	-0.903	-0.919	36.606	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	122	LEU	0	-0.023	-0.002	33.960	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	123	ASP	-1	-0.802	-0.909	38.722	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	124	GLU	-1	-0.859	-0.950	38.429	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	125	ILE	0	-0.071	-0.014	40.731	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	126	LYS	1	0.897	0.930	38.938	0.015	0.015	0.000	0.000	0.000	0.000
106	A	127	LEU	0	-0.006	-0.006	34.668	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	128	SER	0	-0.014	-0.003	36.900	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	129	ALA	0	-0.031	-0.007	39.357	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	130	VAL	0	0.019	0.001	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	GLY	0	0.012	0.005	34.794	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.836	-0.912	35.656	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	133	ALA	0	0.002	-0.002	35.814	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	134	MET	0	-0.034	-0.016	30.149	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	135	ASN	0	-0.081	-0.037	32.926	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	136	GLN	0	0.002	-0.016	34.958	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	137	MET	0	-0.043	0.008	31.822	0.001	0.001	0.000	0.000	0.000	0.000
117	A	138	MET	0	0.017	-0.009	26.842	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	139	GLY	0	0.038	0.032	30.969	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	140	SER	0	-0.012	-0.005	33.416	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	141	ALA	0	0.004	0.013	28.262	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	142	ALA	0	0.024	0.010	28.749	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.020	-0.019	29.782	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	144	SER	0	-0.012	-0.015	31.146	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	145	LEU	0	-0.004	0.000	24.200	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.011	-0.011	28.112	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	147	GLU	-1	-0.938	-0.966	30.360	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.036	-0.009	25.831	0.000	0.000	0.000	0.000	0.000	0.000
128	A	149	LEU	0	0.023	0.003	23.484	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	150	GLY	0	-0.096	-0.037	27.186	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	151	ILE	0	-0.051	-0.021	26.737	0.001	0.001	0.000	0.000	0.000	0.000
131	A	152	THR	0	-0.017	-0.015	30.077	0.001	0.001	0.000	0.000	0.000	0.000
132	A	153	ILE	0	0.003	0.010	26.319	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	154	ASN	0	-0.060	-0.028	29.583	0.013	0.013	0.000	0.000	0.000	0.000
134	A	155	ILE	0	0.001	-0.009	28.340	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.027	0.004	29.801	0.004	0.004	0.000	0.000	0.000	0.000
136	A	157	PRO	0	-0.001	-0.007	31.590	0.001	0.001	0.000	0.000	0.000	0.000
137	A	158	PRO	0	0.028	0.007	30.474	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.788	0.886	27.096	0.108	0.108	0.000	0.000	0.000	0.000
139	A	160	VAL	0	0.007	0.004	29.435	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.831	-0.894	26.949	-0.092	-0.092	0.000	0.000	0.000	0.000
141	A	162	ILE	0	0.004	-0.003	29.517	0.001	0.001	0.000	0.000	0.000	0.000
142	A	163	LEU	0	-0.015	-0.001	22.918	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	164	ASN	0	0.001	-0.018	27.049	0.007	0.007	0.000	0.000	0.000	0.000
144	A	165	PHE	0	0.016	0.011	20.396	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	166	ASP	-1	-0.815	-0.902	23.653	0.011	0.011	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.837	-0.900	26.048	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	168	PRO	0	-0.046	-0.018	23.795	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.109	-0.077	23.354	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	170	THR	0	-0.017	-0.007	24.445	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	171	GLN	0	-0.031	-0.017	20.625	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	172	PHE	0	0.050	0.027	18.102	0.008	0.008	0.000	0.000	0.000	0.000
152	A	173	PRO	0	0.034	0.019	19.925	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	174	PRO	0	-0.003	0.000	18.540	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	175	VAL	0	-0.004	0.005	15.827	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	176	THR	0	0.010	-0.011	11.747	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	177	ASP	-1	-0.867	-0.911	15.208	-0.431	-0.431	0.000	0.000	0.000	0.000
157	A	178	ASN	0	-0.007	-0.017	11.520	0.006	0.006	0.000	0.000	0.000	0.000
158	A	179	PRO	0	0.031	0.011	11.810	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	180	GLU	-1	-0.796	-0.885	6.510	-0.263	-0.263	0.000	0.000	0.000	0.000
160	A	181	LYS	1	0.762	0.875	6.872	0.287	0.287	0.000	0.000	0.000	0.000
161	A	182	ASP	-1	-0.836	-0.933	5.726	-1.949	-1.949	0.000	0.000	0.000	0.000
162	A	183	VAL	0	-0.037	-0.012	8.661	0.130	0.130	0.000	0.000	0.000	0.000
163	A	184	ALA	0	0.019	0.012	10.859	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	185	VAL	0	-0.006	-0.005	13.276	0.027	0.027	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.003	-0.004	15.523	0.027	0.027	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.793	-0.861	18.615	0.030	0.030	0.000	0.000	0.000	0.000
167	A	188	PHE	0	-0.001	-0.012	21.236	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	189	GLU	-1	-0.881	-0.935	24.863	0.021	0.021	0.000	0.000	0.000	0.000
169	A	190	MET	0	-0.013	-0.009	27.517	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	191	GLU	-1	-0.881	-0.935	31.033	0.010	0.010	0.000	0.000	0.000	0.000
171	A	192	ILE	0	0.051	0.018	34.409	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.864	-0.923	37.753	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	194	GLY	0	-0.018	-0.011	41.160	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	195	LEU	0	-0.003	0.004	38.440	0.000	0.000	0.000	0.000	0.000	0.000
175	A	196	PRO	0	-0.051	-0.024	35.919	0.002	0.002	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.789	0.886	30.549	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	198	SER	0	-0.030	-0.007	31.174	0.000	0.000	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.865	0.912	23.415	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	200	PHE	0	-0.005	0.014	25.530	0.002	0.002	0.000	0.000	0.000	0.000
180	A	201	TYR	0	-0.025	-0.035	19.912	0.006	0.006	0.000	0.000	0.000	0.000
181	A	202	GLN	0	0.027	0.025	20.856	0.005	0.005	0.000	0.000	0.000	0.000
182	A	203	VAL	0	-0.053	-0.016	15.458	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	204	ILE	0	0.073	0.029	16.542	0.010	0.010	0.000	0.000	0.000	0.000
184	A	205	SER	0	0.050	0.024	13.893	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	206	ALA	0	0.004	-0.007	10.132	0.031	0.031	0.000	0.000	0.000	0.000
186	A	207	ASP	-1	-0.859	-0.924	12.064	-0.659	-0.659	0.000	0.000	0.000	0.000
187	A	208	LEU	0	0.014	0.011	14.022	0.042	0.042	0.000	0.000	0.000	0.000
188	A	209	VAL	0	0.034	0.016	14.076	0.042	0.042	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.935	0.960	12.727	0.532	0.532	0.000	0.000	0.000	0.000
190	A	211	LYS	1	0.789	0.896	15.068	0.307	0.307	0.000	0.000	0.000	0.000
191	A	212	MET	0	-0.001	0.002	18.583	0.036	0.036	0.000	0.000	0.000	0.000
192	A	213	TYR	0	0.007	-0.036	15.682	0.035	0.035	0.000	0.000	0.000	0.000
193	A	214	GLU	-1	-0.836	-0.886	18.205	-0.301	-0.301	0.000	0.000	0.000	0.000
194	A	215	TYR	0	-0.075	-0.061	20.293	0.021	0.021	0.000	0.000	0.000	0.000
195	A	216	PHE	0	0.022	0.016	20.640	0.016	0.016	0.000	0.000	0.000	0.000
196	A	217	THR	0	0.020	-0.008	19.028	0.019	0.019	0.000	0.000	0.000	0.000
197	A	218	LYS	1	0.785	0.893	22.267	0.126	0.126	0.000	0.000	0.000	0.000
198	A	219	LYS	1	0.849	0.897	25.073	0.111	0.111	0.000	0.000	0.000	0.000
199	A	220	GLN	0	-0.022	-0.002	22.617	0.002	0.002	0.000	0.000	0.000	0.000
200	A	221	SER	0	-0.055	-0.032	24.851	0.010	0.010	0.000	0.000	0.000	0.000
201	A	222	GLU	-1	-0.911	-0.921	27.222	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	223	ALA	0	-0.038	-0.014	30.275	0.006	0.006	0.000	0.000	0.000	0.000

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