FMO DATABASE

FMODB ID: YY3Q2

Calculation Name: 4FBD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FBD

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2136346.289372
FMO2-HF: Nuclear repulsion	2056947.207433
FMO2-HF: Total energy	-79399.08194
FMO2-MP2: Total energy	-79630.593566

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:14:ARG)

Summations of interaction energy for fragment #1(A:14:ARG)

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.
-62.818	-67.014	9.86	3.286	-8.953	-0.065

Interaction energy analysis for fragmet #1(A:14:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.940

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	16	ALA	0	0.030	0.010	2.633	9.819	0.971	0.131	9.284	-0.567	-0.004
4	A	17	PRO	0	0.050	0.017	5.692	0.568	0.568	0.000	0.000	0.000	0.000
5	A	18	ALA	0	0.011	0.013	8.498	0.958	0.958	0.000	0.000	0.000	0.000
6	A	19	ASP	-1	-0.984	-0.993	6.500	-24.184	-24.184	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.065	-0.027	6.916	-2.077	-2.077	0.000	0.000	0.000	0.000
8	A	21	PRO	0	0.027	0.015	10.065	0.926	0.926	0.000	0.000	0.000	0.000
9	A	22	LEU	0	-0.027	-0.025	8.027	-0.313	-0.313	0.000	0.000	0.000	0.000
10	A	23	GLY	0	0.081	0.024	12.076	1.218	1.218	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.062	-0.042	14.826	-0.933	-0.933	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.801	-0.894	17.431	-13.099	-13.099	0.000	0.000	0.000	0.000
13	A	26	PRO	0	-0.033	-0.034	19.621	0.008	0.008	0.000	0.000	0.000	0.000
14	A	27	PHE	0	-0.084	-0.026	22.796	0.463	0.463	0.000	0.000	0.000	0.000
15	A	28	CYS	0	0.006	0.013	20.602	0.025	0.025	0.000	0.000	0.000	0.000
16	A	29	TYR	0	-0.057	-0.039	19.998	0.875	0.875	0.000	0.000	0.000	0.000
17	A	40	SER	0	0.020	0.009	21.247	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.969	1.003	23.103	11.042	11.042	0.000	0.000	0.000	0.000
19	A	42	ILE	0	0.036	0.032	20.957	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	43	SER	0	-0.023	-0.026	24.779	0.456	0.456	0.000	0.000	0.000	0.000
21	A	44	GLY	0	-0.004	-0.006	27.244	-0.186	-0.186	0.000	0.000	0.000	0.000
22	A	45	VAL	0	0.029	0.029	23.446	0.015	0.015	0.000	0.000	0.000	0.000
23	A	46	THR	0	-0.029	-0.029	25.905	-0.151	-0.151	0.000	0.000	0.000	0.000
24	A	47	LYS	1	0.951	0.957	22.482	11.569	11.569	0.000	0.000	0.000	0.000
25	A	48	GLU	-1	-0.840	-0.899	21.239	-12.021	-12.021	0.000	0.000	0.000	0.000
26	A	49	GLU	-1	-0.835	-0.905	21.362	-12.161	-12.161	0.000	0.000	0.000	0.000
27	A	50	PHE	0	-0.029	-0.013	17.244	-0.621	-0.621	0.000	0.000	0.000	0.000
28	A	51	LEU	0	0.014	0.006	15.296	-0.782	-0.782	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.939	-0.960	16.539	-14.702	-14.702	0.000	0.000	0.000	0.000
30	A	53	LYS	1	0.952	0.949	17.632	11.966	11.966	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.050	-0.011	12.779	-0.846	-0.846	0.000	0.000	0.000	0.000
32	A	55	ASN	0	-0.016	-0.021	12.713	-2.568	-2.568	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.783	-0.838	13.460	-16.265	-16.265	0.000	0.000	0.000	0.000
34	A	57	LEU	0	-0.033	-0.038	14.152	-0.401	-0.401	0.000	0.000	0.000	0.000
35	A	58	VAL	0	-0.068	-0.032	8.254	-1.110	-1.110	0.000	0.000	0.000	0.000
36	A	59	THR	0	-0.055	-0.033	10.066	-0.870	-0.870	0.000	0.000	0.000	0.000
37	A	60	ARG	1	0.766	0.866	11.659	16.619	16.619	0.000	0.000	0.000	0.000
38	A	61	ASP	-1	-0.892	-0.940	12.097	-22.722	-22.722	0.000	0.000	0.000	0.000
39	A	62	ALA	0	-0.004	-0.012	8.626	-1.904	-1.904	0.000	0.000	0.000	0.000
40	A	63	GLY	0	-0.034	-0.012	7.820	-2.890	-2.890	0.000	0.000	0.000	0.000
41	A	64	ILE	0	-0.051	-0.012	7.619	-1.290	-1.290	0.000	0.000	0.000	0.000
42	A	65	GLU	-1	-0.804	-0.891	4.251	-41.018	-40.891	-0.001	-0.021	-0.105	0.000
43	A	66	PHE	0	0.020	0.006	2.184	1.468	2.943	1.799	-1.176	-2.099	-0.003
44	A	67	PHE	0	-0.065	-0.046	1.878	-38.508	-37.250	7.827	-4.392	-4.693	-0.058
45	A	68	GLN	0	-0.077	-0.065	3.584	7.783	8.288	0.012	-0.104	-0.414	0.001
46	A	69	GLY	0	0.029	0.021	5.528	0.988	1.019	-0.001	-0.001	-0.029	0.000
47	A	70	TYR	0	0.011	-0.003	9.092	1.392	1.392	0.000	0.000	0.000	0.000
48	A	71	ALA	0	0.021	0.042	11.119	0.623	0.623	0.000	0.000	0.000	0.000
49	A	72	PRO	0	0.001	-0.017	9.941	-1.889	-1.889	0.000	0.000	0.000	0.000
50	A	73	PHE	0	0.029	0.011	10.152	-0.990	-0.990	0.000	0.000	0.000	0.000
51	A	74	CYS	0	-0.022	0.017	10.953	0.525	0.525	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.922	0.960	3.341	43.299	44.555	0.093	-0.304	-1.046	-0.001
53	A	76	HIS	1	0.823	0.907	6.822	34.284	34.284	0.000	0.000	0.000	0.000
54	A	77	LEU	0	0.047	0.045	6.505	-5.987	-5.987	0.000	0.000	0.000	0.000
55	A	78	TYR	0	-0.045	-0.037	8.392	2.332	2.332	0.000	0.000	0.000	0.000
56	A	79	ILE	0	0.054	0.035	11.038	-1.046	-1.046	0.000	0.000	0.000	0.000
57	A	80	PRO	0	0.053	0.005	13.668	0.812	0.812	0.000	0.000	0.000	0.000
58	A	81	ASN	0	-0.041	-0.027	17.212	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	82	PHE	0	-0.008	-0.007	17.245	0.813	0.813	0.000	0.000	0.000	0.000
60	A	83	VAL	0	-0.012	-0.004	21.230	0.531	0.531	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.002	0.012	23.577	0.511	0.511	0.000	0.000	0.000	0.000
62	A	85	ALA	0	-0.002	0.007	22.151	0.407	0.407	0.000	0.000	0.000	0.000
63	A	86	LEU	0	0.041	0.018	23.859	-0.257	-0.257	0.000	0.000	0.000	0.000
64	A	87	PRO	0	-0.023	-0.003	22.523	-0.376	-0.376	0.000	0.000	0.000	0.000
65	A	88	GLY	0	-0.012	-0.008	23.121	0.449	0.449	0.000	0.000	0.000	0.000
66	A	89	SER	0	-0.067	-0.044	23.494	0.251	0.251	0.000	0.000	0.000	0.000
67	A	90	LEU	0	0.041	0.031	25.913	-0.221	-0.221	0.000	0.000	0.000	0.000
68	A	91	PRO	0	0.012	0.008	26.677	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.041	-0.016	27.976	0.321	0.321	0.000	0.000	0.000	0.000
70	A	93	THR	0	-0.039	-0.030	30.864	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	94	ALA	0	0.036	0.001	33.184	0.115	0.115	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.898	-0.939	36.631	-8.090	-8.090	0.000	0.000	0.000	0.000
73	A	96	ASN	0	-0.025	-0.029	32.167	0.169	0.169	0.000	0.000	0.000	0.000
74	A	97	GLU	-1	-0.901	-0.942	35.502	-8.693	-8.693	0.000	0.000	0.000	0.000
75	A	98	HIS	0	0.008	-0.001	36.451	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.037	-0.018	37.279	0.177	0.177	0.000	0.000	0.000	0.000
77	A	100	LEU	0	-0.058	-0.010	32.585	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	101	ARG	1	0.851	0.939	36.276	8.048	8.048	0.000	0.000	0.000	0.000
79	A	102	SER	0	0.027	-0.004	36.073	-0.279	-0.279	0.000	0.000	0.000	0.000
80	A	103	GLY	0	0.000	-0.016	36.683	0.299	0.299	0.000	0.000	0.000	0.000
81	A	104	TYR	0	0.002	0.004	36.502	-0.304	-0.304	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.024	0.014	34.107	0.160	0.160	0.000	0.000	0.000	0.000
83	A	106	ALA	0	0.048	0.031	34.450	-0.191	-0.191	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.784	0.851	26.128	11.101	11.101	0.000	0.000	0.000	0.000
85	A	108	ARG	1	0.964	0.984	28.545	10.351	10.351	0.000	0.000	0.000	0.000
86	A	109	PRO	0	0.013	0.005	34.245	0.068	0.068	0.000	0.000	0.000	0.000
87	A	110	ASN	0	-0.008	-0.006	33.744	0.139	0.139	0.000	0.000	0.000	0.000
88	A	111	GLU	-1	-0.810	-0.857	30.813	-10.361	-10.361	0.000	0.000	0.000	0.000
89	A	112	LEU	0	0.035	0.016	35.309	0.239	0.239	0.000	0.000	0.000	0.000
90	A	113	PRO	0	-0.014	-0.006	34.990	-0.302	-0.302	0.000	0.000	0.000	0.000
91	A	114	VAL	0	-0.013	-0.019	31.253	0.039	0.039	0.000	0.000	0.000	0.000
92	A	115	LEU	0	-0.030	0.000	34.625	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	116	THR	0	-0.053	-0.020	30.729	-0.453	-0.453	0.000	0.000	0.000	0.000
94	A	117	ARG	1	0.895	0.930	29.486	10.256	10.256	0.000	0.000	0.000	0.000
95	A	118	TRP	0	-0.055	-0.036	31.330	-0.407	-0.407	0.000	0.000	0.000	0.000
96	A	119	PHE	0	0.048	0.022	30.404	0.289	0.289	0.000	0.000	0.000	0.000
97	A	120	PRO	0	0.018	0.010	33.769	-0.242	-0.242	0.000	0.000	0.000	0.000
98	A	121	MET	0	0.059	0.020	33.725	-0.238	-0.238	0.000	0.000	0.000	0.000
99	A	122	SER	0	-0.087	-0.057	36.445	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	123	TYR	0	0.036	0.024	33.373	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	124	ALA	0	0.029	0.001	32.175	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.747	0.866	33.338	7.744	7.744	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.829	-0.889	35.283	-8.108	-8.108	0.000	0.000	0.000	0.000
104	A	127	ALA	0	-0.045	-0.027	32.513	0.018	0.018	0.000	0.000	0.000	0.000
105	A	128	LEU	0	-0.059	-0.028	27.626	-0.340	-0.340	0.000	0.000	0.000	0.000
106	A	129	MET	0	0.028	0.017	27.964	0.290	0.290	0.000	0.000	0.000	0.000
107	A	130	PRO	0	-0.027	-0.022	25.065	-0.365	-0.365	0.000	0.000	0.000	0.000
108	A	131	ALA	0	-0.044	-0.002	20.753	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.043	0.021	18.946	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	133	PHE	0	-0.055	-0.034	14.827	-0.615	-0.615	0.000	0.000	0.000	0.000
111	A	134	LEU	0	0.017	0.010	15.633	0.993	0.993	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.800	-0.860	11.172	-26.951	-26.951	0.000	0.000	0.000	0.000
113	A	136	LEU	0	0.003	-0.008	11.375	1.729	1.729	0.000	0.000	0.000	0.000
114	A	137	ILE	0	-0.014	-0.023	11.103	-2.659	-2.659	0.000	0.000	0.000	0.000
115	A	138	LEU	0	-0.007	-0.014	7.477	1.161	1.161	0.000	0.000	0.000	0.000
116	A	139	TYR	0	0.020	-0.010	11.415	-1.111	-1.111	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.031	-0.032	12.134	0.205	0.205	0.000	0.000	0.000	0.000
118	A	141	ARG	1	0.938	0.971	12.945	17.922	17.922	0.000	0.000	0.000	0.000
119	A	142	GLU	-1	-0.851	-0.910	14.195	-17.280	-17.280	0.000	0.000	0.000	0.000
120	A	143	GLN	0	-0.028	-0.017	15.910	1.081	1.081	0.000	0.000	0.000	0.000
121	A	144	ILE	0	0.050	0.035	15.630	0.607	0.607	0.000	0.000	0.000	0.000
122	A	145	ALA	0	-0.001	0.020	18.940	0.762	0.762	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.892	0.927	19.478	15.490	15.490	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.846	-0.924	19.798	-14.794	-14.794	0.000	0.000	0.000	0.000
125	A	148	THR	0	0.016	0.012	22.418	0.499	0.499	0.000	0.000	0.000	0.000
126	A	149	ALA	0	-0.048	-0.023	24.843	0.486	0.486	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.002	-0.003	26.137	0.457	0.457	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.956	-0.972	26.932	-10.437	-10.437	0.000	0.000	0.000	0.000
129	A	152	SER	0	-0.060	-0.031	28.697	0.432	0.432	0.000	0.000	0.000	0.000
130	A	153	ASN	0	-0.111	-0.063	30.296	0.310	0.310	0.000	0.000	0.000	0.000
131	A	154	THR	0	-0.026	0.000	30.131	0.318	0.318	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.008	0.002	29.652	-0.281	-0.281	0.000	0.000	0.000	0.000
133	A	156	VAL	0	0.001	-0.009	23.440	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	157	VAL	0	-0.017	-0.005	25.710	0.069	0.069	0.000	0.000	0.000	0.000
135	A	158	ILE	0	-0.011	-0.011	19.259	-0.310	-0.310	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.789	-0.888	21.123	-12.200	-12.200	0.000	0.000	0.000	0.000
137	A	160	PRO	0	-0.050	-0.031	18.506	-0.645	-0.645	0.000	0.000	0.000	0.000
138	A	161	ASN	0	-0.071	-0.044	17.417	-0.677	-0.677	0.000	0.000	0.000	0.000
139	A	162	ALA	0	-0.001	0.018	17.770	-0.200	-0.200	0.000	0.000	0.000	0.000
140	A	163	PRO	0	0.035	0.009	13.565	-0.560	-0.560	0.000	0.000	0.000	0.000
141	A	164	ALA	0	-0.003	0.005	9.800	0.206	0.206	0.000	0.000	0.000	0.000
142	A	165	TRP	0	-0.058	-0.031	6.970	-1.382	-1.382	0.000	0.000	0.000	0.000
143	A	166	SER	0	0.011	0.005	11.095	0.858	0.858	0.000	0.000	0.000	0.000
144	A	167	ILE	0	0.003	-0.012	12.994	-0.578	-0.578	0.000	0.000	0.000	0.000
145	A	168	ILE	0	0.036	0.019	14.500	1.010	1.010	0.000	0.000	0.000	0.000
146	A	169	ALA	0	-0.004	-0.004	16.027	0.966	0.966	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.017	0.013	15.883	-1.218	-1.218	0.000	0.000	0.000	0.000
148	A	171	LYS	1	0.867	0.931	16.336	17.518	17.518	0.000	0.000	0.000	0.000
149	A	172	ALA	0	0.038	0.028	17.103	-0.889	-0.889	0.000	0.000	0.000	0.000
150	A	173	GLN	0	-0.074	-0.056	14.614	1.244	1.244	0.000	0.000	0.000	0.000
151	A	174	ASN	0	0.062	0.025	18.322	-0.296	-0.296	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.797	-0.871	16.003	-15.470	-15.470	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.849	0.922	9.037	29.847	29.847	0.000	0.000	0.000	0.000
154	A	177	TYR	0	0.014	0.003	10.636	-1.647	-1.647	0.000	0.000	0.000	0.000
155	A	178	SER	0	0.033	0.014	11.068	0.515	0.515	0.000	0.000	0.000	0.000
156	A	179	LEU	0	-0.013	0.007	12.739	0.539	0.539	0.000	0.000	0.000	0.000
157	A	180	PRO	0	-0.007	0.014	16.429	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	181	MET	0	0.045	0.031	17.940	0.925	0.925	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.035	0.028	20.486	0.138	0.138	0.000	0.000	0.000	0.000
160	A	183	PRO	0	0.054	0.013	24.052	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	184	ILE	0	0.067	0.026	25.472	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	185	THR	0	-0.020	-0.005	23.562	0.308	0.308	0.000	0.000	0.000	0.000
163	A	186	MET	0	-0.009	-0.009	20.714	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	187	LEU	0	-0.011	0.003	24.296	0.048	0.048	0.000	0.000	0.000	0.000
165	A	188	ARG	1	0.902	0.962	27.915	10.180	10.180	0.000	0.000	0.000	0.000
166	A	189	ASN	0	-0.010	-0.011	22.732	0.374	0.374	0.000	0.000	0.000	0.000
167	A	190	THR	0	-0.084	-0.047	26.112	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	191	LEU	0	0.008	0.011	27.956	0.236	0.236	0.000	0.000	0.000	0.000
169	A	192	ILE	0	0.066	0.032	29.554	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	193	GLU	-1	-1.000	-0.997	31.384	-8.605	-8.605	0.000	0.000	0.000	0.000
171	A	194	GLU	-1	-0.822	-0.902	32.277	-9.124	-9.124	0.000	0.000	0.000	0.000
172	A	195	GLY	0	-0.043	0.019	29.084	-0.216	-0.216	0.000	0.000	0.000	0.000
173	A	196	GLY	0	-0.015	-0.031	26.029	0.127	0.127	0.000	0.000	0.000	0.000
174	A	197	SER	0	-0.041	-0.051	22.203	0.258	0.258	0.000	0.000	0.000	0.000
175	A	198	GLY	0	0.063	0.043	25.354	0.257	0.257	0.000	0.000	0.000	0.000
176	A	199	VAL	0	-0.085	-0.039	21.979	0.212	0.212	0.000	0.000	0.000	0.000
177	A	200	ALA	0	0.008	-0.001	25.229	0.105	0.105	0.000	0.000	0.000	0.000
178	A	201	LEU	0	0.009	0.000	23.881	-0.488	-0.488	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.816	-0.897	18.271	-15.437	-15.437	0.000	0.000	0.000	0.000
180	A	203	ARG	1	0.963	0.946	21.882	10.552	10.552	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.807	-0.887	19.754	-12.941	-12.941	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.034	0.035	17.890	-0.160	-0.160	0.000	0.000	0.000	0.000
183	A	206	TYR	0	-0.016	-0.016	19.342	0.099	0.099	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.815	0.893	22.780	12.885	12.885	0.000	0.000	0.000	0.000
185	A	208	ALA	0	0.026	0.019	18.328	0.238	0.238	0.000	0.000	0.000	0.000
186	A	209	SER	0	-0.022	-0.033	20.449	0.236	0.236	0.000	0.000	0.000	0.000
187	A	210	VAL	0	-0.004	-0.021	21.386	0.321	0.321	0.000	0.000	0.000	0.000
188	A	211	ALA	0	-0.057	-0.034	22.133	0.403	0.403	0.000	0.000	0.000	0.000
189	A	212	TYR	0	-0.029	-0.030	19.582	0.323	0.323	0.000	0.000	0.000	0.000
190	A	213	TRP	0	-0.033	-0.031	21.537	0.623	0.623	0.000	0.000	0.000	0.000
191	A	214	LYS	1	0.948	0.982	25.365	11.172	11.172	0.000	0.000	0.000	0.000
192	A	215	THR	0	0.018	0.008	25.244	0.294	0.294	0.000	0.000	0.000	0.000
193	A	216	HIS	1	0.882	0.955	22.075	13.148	13.148	0.000	0.000	0.000	0.000
194	A	217	ALA	0	0.003	0.010	26.703	0.029	0.029	0.000	0.000	0.000	0.000
195	A	218	ILE	0	0.016	0.008	25.816	-0.187	-0.187	0.000	0.000	0.000	0.000
196	A	219	VAL	0	0.023	0.020	28.110	0.345	0.345	0.000	0.000	0.000	0.000
197	A	220	MET	0	-0.040	-0.026	30.399	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.915	-0.954	33.071	-8.205	-8.205	0.000	0.000	0.000	0.000
199	A	222	LYS	1	0.955	0.978	36.186	8.100	8.100	0.000	0.000	0.000	0.000
200	A	223	GLU	-1	-0.768	-0.859	38.644	-8.014	-8.014	0.000	0.000	0.000	0.000
201	A	224	SER	0	-0.012	-0.010	41.213	0.035	0.035	0.000	0.000	0.000	0.000
202	A	225	SER	0	-0.029	-0.022	40.337	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	226	LEU	0	-0.055	-0.016	41.708	0.003	0.003	0.000	0.000	0.000	0.000
204	A	227	GLU	-1	-0.947	-0.961	43.343	-7.251	-7.251	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ARG)