FMO DATABASE

FMODB ID: V57L1

Calculation Name: 2FUK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FUK

Chain ID: A

ChEMBL ID:

UniProt ID: B0RM26

Base Structure: X-ray

Registration Date: 2023-09-20

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2586137.954561
FMO2-HF: Nuclear repulsion	2503665.732868
FMO2-HF: Total energy	-82472.221693
FMO2-MP2: Total energy	-82716.47692

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-27.009	-25.817	7.111	-4.27	-4.032	-0.055

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.038

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	5	LEU	0	-0.001	0.006	3.873	-0.149	1.019	-0.015	-0.572	-0.580	0.001
4	A	6	PHE	0	0.031	0.002	6.748	0.098	0.098	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.041	-0.010	9.476	0.051	0.051	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.001	-0.016	12.412	0.042	0.042	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.896	-0.952	15.552	-0.134	-0.134	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.038	-0.018	15.810	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.015	-0.007	13.354	0.005	0.005	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.023	-0.001	13.199	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.027	-0.011	7.102	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.006	-0.005	6.745	0.211	0.211	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.014	0.000	5.056	-0.411	-0.374	-0.001	-0.007	-0.030	0.000
14	A	16	ASP	-1	-0.888	-0.942	1.890	-26.171	-26.295	7.129	-3.683	-3.322	-0.056
15	A	17	GLY	0	0.039	0.011	5.357	0.930	0.940	-0.001	0.000	-0.008	0.000
16	A	18	PRO	0	-0.034	-0.017	8.908	-0.219	-0.219	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.033	-0.019	11.367	0.050	0.050	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.000	0.004	9.194	0.115	0.115	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.033	-0.020	7.699	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.048	0.038	8.608	0.424	0.424	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.777	-0.842	9.722	-0.982	-0.982	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.017	-0.007	9.782	0.126	0.126	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.039	-0.021	12.071	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.018	0.017	11.958	0.033	0.033	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.824	-0.896	15.226	-0.308	-0.308	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.038	0.027	16.823	0.015	0.015	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.027	-0.008	19.705	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.946	-0.972	22.903	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.007	-0.003	26.342	0.008	0.008	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.957	-0.981	27.700	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.047	-0.014	28.234	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.058	-0.025	27.932	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.024	0.008	22.243	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	GLN	0	0.010	-0.005	23.799	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.031	0.008	21.012	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.002	-0.010	20.244	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.016	0.013	14.569	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.023	-0.014	17.905	0.007	0.007	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.025	0.025	14.406	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.064	-0.033	17.980	0.023	0.023	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.007	0.011	19.714	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.020	-0.015	19.356	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.035	-0.024	22.816	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.064	0.028	24.582	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.036	0.013	21.219	0.012	0.012	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.038	-0.027	23.881	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.866	-0.913	26.675	-0.222	-0.222	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.031	-0.010	27.214	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.071	-0.028	24.840	0.012	0.012	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.047	0.015	20.765	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	53	MET	0	0.004	0.002	14.612	0.062	0.062	0.000	0.000	0.000	0.000
52	A	54	HIS	0	0.014	0.004	19.086	0.049	0.049	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.037	-0.001	22.715	0.042	0.042	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.991	0.968	25.576	0.193	0.193	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.019	0.025	28.237	0.008	0.008	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.025	0.022	21.835	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.015	-0.005	22.796	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.081	-0.018	24.881	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.034	0.015	25.797	0.012	0.012	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.019	0.008	22.178	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.952	0.968	23.927	0.170	0.170	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.003	0.000	26.390	0.012	0.012	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.035	0.017	23.412	0.013	0.013	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.922	0.967	22.165	0.211	0.211	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.816	-0.888	24.595	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.095	-0.039	27.169	0.013	0.013	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.031	0.020	25.371	0.008	0.008	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.058	-0.026	21.143	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	THR	0	0.026	0.022	16.262	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.046	-0.025	18.630	0.002	0.002	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.010	0.009	12.847	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.747	0.836	16.041	0.372	0.372	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.038	0.000	13.518	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.022	-0.026	14.719	0.142	0.142	0.000	0.000	0.000	0.000
75	A	77	PHE	0	0.044	0.020	15.023	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.899	0.948	15.275	0.610	0.610	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.129	-0.049	16.298	0.118	0.118	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.026	0.002	17.895	0.057	0.057	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.041	-0.017	17.132	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.089	-0.086	14.109	0.066	0.066	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.021	-0.003	12.796	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.016	-0.004	12.258	0.130	0.130	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.038	0.009	14.047	0.010	0.010	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.021	-0.031	16.584	0.035	0.035	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.011	-0.013	20.011	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.899	-0.971	20.452	-0.396	-0.396	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.033	-0.019	22.601	0.027	0.027	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.012	-0.008	23.109	0.026	0.026	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.898	-0.920	22.554	-0.262	-0.262	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.035	0.008	18.681	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.804	-0.918	17.197	-0.483	-0.483	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.010	-0.026	17.886	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.852	-0.916	15.096	-0.441	-0.441	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.829	-0.908	13.222	-0.820	-0.820	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.014	-0.014	13.396	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.800	0.890	13.427	0.437	0.437	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.034	0.030	9.599	0.049	0.049	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.009	-0.009	9.560	0.104	0.104	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.003	-0.016	10.998	0.086	0.086	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.889	-0.938	10.194	-0.258	-0.258	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.030	-0.011	4.641	-0.063	0.038	-0.001	-0.008	-0.092	0.000
102	A	104	VAL	0	0.004	-0.014	7.956	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.854	0.911	10.911	0.141	0.141	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.029	0.002	7.697	0.032	0.032	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.012	-0.007	5.814	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.763	0.860	9.373	0.110	0.110	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.016	0.010	12.169	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.047	-0.023	14.717	0.008	0.008	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.837	-0.867	16.559	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.040	-0.037	18.223	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.021	0.004	16.015	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.030	-0.023	19.125	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.044	0.020	17.959	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.023	0.010	21.550	0.020	0.020	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.044	0.030	22.563	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.031	-0.016	24.831	0.020	0.020	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.001	-0.011	26.926	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.024	0.027	22.060	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.064	0.027	23.615	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.063	-0.024	24.206	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.001	0.004	26.659	0.014	0.014	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.023	0.014	20.507	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.008	-0.031	22.051	0.006	0.006	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.040	-0.014	23.039	0.012	0.012	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.844	0.913	25.053	0.186	0.186	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.014	0.012	20.194	0.005	0.005	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.038	-0.017	21.613	0.006	0.006	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.016	0.009	23.438	0.010	0.010	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.009	0.008	20.131	0.010	0.010	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.021	-0.010	16.374	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.918	-0.935	19.518	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.056	-0.018	21.168	0.008	0.008	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.023	0.017	22.089	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.016	-0.012	23.953	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.019	0.021	24.165	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.014	-0.020	25.691	0.011	0.011	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.020	0.011	26.714	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.015	-0.008	28.201	0.012	0.012	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.018	0.002	30.527	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.032	0.019	31.131	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.007	0.003	30.131	0.009	0.009	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.053	0.025	33.282	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.012	0.006	35.887	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.836	0.913	33.799	0.146	0.146	0.000	0.000	0.000	0.000
145	A	147	TRP	0	0.009	0.006	28.298	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.804	-0.880	31.574	-0.136	-0.136	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.034	-0.024	30.574	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.051	-0.035	32.750	0.008	0.008	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.875	-0.946	32.160	-0.122	-0.122	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.011	0.008	28.086	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.048	-0.034	28.157	0.012	0.012	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.006	0.013	27.551	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.004	0.014	26.028	0.009	0.009	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.022	-0.007	28.400	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.059	-0.016	28.969	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	TRP	0	0.057	0.015	28.899	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.036	-0.016	30.152	0.007	0.007	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.015	0.015	30.942	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.009	-0.010	32.226	0.008	0.008	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.013	-0.014	34.248	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	163	GLY	0	-0.004	0.008	36.935	0.006	0.006	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.750	-0.867	38.906	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.027	0.001	41.596	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.814	-0.887	36.497	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.901	-0.950	39.616	-0.109	-0.109	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.104	-0.045	34.288	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.067	-0.036	34.134	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.823	-0.912	37.363	-0.100	-0.100	0.000	0.000	0.000	0.000
169	A	171	PRO	0	-0.009	-0.009	40.176	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	GLN	0	-0.027	-0.032	41.216	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.035	0.027	39.953	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.061	-0.034	36.586	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.066	-0.081	38.955	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.811	-0.886	41.680	-0.084	-0.084	0.000	0.000	0.000	0.000
175	A	177	TRP	0	-0.013	-0.006	32.696	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.028	-0.031	35.483	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.985	-0.976	39.236	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.082	-0.048	40.710	0.004	0.004	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.060	-0.022	35.452	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.920	-0.956	38.686	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.088	-0.048	35.762	0.006	0.006	0.000	0.000	0.000	0.000
182	A	184	GLN	0	-0.009	0.003	36.424	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.002	0.024	33.614	0.003	0.003	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.013	-0.015	34.896	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.009	0.007	35.501	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.040	-0.022	36.727	0.006	0.006	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.893	0.937	38.079	0.080	0.080	0.000	0.000	0.000	0.000
188	A	190	MET	0	-0.053	-0.024	37.126	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.069	0.034	40.994	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.906	-0.951	43.516	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.087	-0.034	38.077	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.037	0.010	38.361	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	195	HIS	1	0.879	0.924	31.800	0.167	0.167	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.008	-0.016	30.417	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.028	0.005	32.895	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.030	0.011	35.945	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.864	0.923	37.395	0.125	0.125	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.967	0.987	37.404	0.101	0.101	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.008	0.010	31.463	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ILE	0	0.005	0.005	34.076	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.809	-0.911	36.216	-0.097	-0.097	0.000	0.000	0.000	0.000
202	A	204	LEU	0	-0.008	0.000	31.050	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.849	0.909	31.106	0.111	0.111	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.020	0.011	32.996	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.008	0.004	35.275	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.000	0.004	28.881	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.070	-0.052	30.222	0.009	0.009	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.064	-0.038	32.416	0.005	0.005	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.009	-0.006	33.943	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.027	0.018	28.504	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.951	0.992	30.931	0.083	0.083	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.919	0.935	32.482	0.057	0.057	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.004	0.002	29.392	0.004	0.004	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.046	-0.001	27.426	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.002	0.009	24.901	0.007	0.007	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.010	0.013	27.462	0.009	0.009	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.021	-0.014	29.232	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.006	0.011	31.494	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)