FMO DATABASE

FMODB ID: G5VN1

Calculation Name: 2G5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G5X

Chain ID: A

ChEMBL ID:

UniProt ID: P85101

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2986727.113228
FMO2-HF: Nuclear repulsion	2895547.223954
FMO2-HF: Total energy	-91179.889274
FMO2-MP2: Total energy	-91447.805117

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:ARG)

Summations of interaction energy for fragment #1(A:1: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.
-12.85	4.335	11.474	-11.052	-17.608	-0.122

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.924

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	SER	0	-0.026	-0.028	2.657	-10.008	-7.573	0.572	-1.177	-1.830	-0.012
4	A	4	TRP	0	0.074	0.033	5.051	3.763	3.839	-0.001	-0.007	-0.068	0.000
5	A	5	THR	0	-0.057	-0.022	8.614	-0.679	-0.679	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.018	-0.017	11.427	1.257	1.257	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.840	-0.927	13.639	-15.342	-15.342	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.059	-0.030	16.669	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.845	-0.918	16.525	-15.259	-15.259	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.045	-0.012	16.428	-0.942	-0.942	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.061	0.051	16.967	-0.386	-0.386	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.920	0.953	11.981	18.162	18.162	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.050	-0.027	12.106	-1.224	-1.224	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.046	-0.002	12.623	-0.850	-0.850	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.027	-0.014	11.387	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.059	-0.018	5.712	-1.383	-1.383	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.001	-0.005	8.860	-1.637	-1.637	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.862	-0.925	11.066	-16.973	-16.973	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.051	-0.022	5.869	-1.496	-1.496	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.016	-0.020	6.587	-0.983	-0.983	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.729	0.835	7.845	17.289	17.289	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.817	-0.888	9.022	-16.462	-16.462	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.927	-0.953	4.417	-27.842	-27.737	-0.001	-0.009	-0.095	0.000
24	A	24	PHE	0	-0.066	-0.033	7.836	0.155	0.155	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.005	-0.001	10.837	1.086	1.086	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.896	0.959	6.331	28.678	28.678	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.000	-0.007	12.194	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.024	-0.006	15.215	0.530	0.530	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.008	0.000	17.297	-0.447	-0.447	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.843	0.913	14.797	15.154	15.154	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.047	0.022	19.590	0.521	0.521	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.025	-0.008	22.176	-0.346	-0.346	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.030	-0.018	20.135	-0.277	-0.277	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.019	0.030	18.373	-0.409	-0.409	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.002	0.007	13.933	0.356	0.356	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.063	0.031	16.183	0.175	0.175	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.031	0.031	14.652	-0.226	-0.226	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.821	0.887	14.723	16.801	16.801	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.982	0.986	17.492	11.093	11.093	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.009	-0.007	19.689	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.012	0.022	13.696	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.034	0.009	14.710	-1.090	-1.090	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.876	-0.940	15.966	-18.067	-18.067	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.868	0.933	11.639	18.111	18.111	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.005	-0.009	8.948	1.178	1.178	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.017	0.026	5.327	-2.013	-2.013	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.051	-0.024	2.548	-2.726	-0.608	1.809	-0.838	-3.090	0.002
48	A	48	VAL	0	0.028	0.012	2.718	-5.775	-3.608	1.078	-1.170	-2.075	-0.014
49	A	49	ASN	0	0.007	0.018	2.136	-19.771	-16.522	4.216	-2.822	-4.643	-0.036
50	A	50	LEU	0	0.033	0.029	4.473	4.505	4.591	0.000	-0.032	-0.054	0.000
51	A	51	VAL	0	-0.032	-0.026	7.475	-0.762	-0.762	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.017	0.016	9.923	1.906	1.906	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.016	0.001	13.577	-0.533	-0.533	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.015	-0.007	15.705	0.232	0.232	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.060	0.021	15.127	-0.571	-0.571	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.951	0.986	11.289	22.475	22.475	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.014	0.021	11.053	-2.275	-2.275	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.036	-0.032	5.296	-0.883	-0.883	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.031	0.001	7.596	0.355	0.355	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.061	-0.037	2.659	-3.463	-2.069	1.204	-0.832	-1.767	-0.002
61	A	61	LEU	0	0.009	-0.003	4.899	4.424	4.494	-0.001	-0.005	-0.065	0.000
62	A	62	ALA	0	0.041	0.021	5.417	-5.292	-5.292	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.006	-0.004	7.748	3.666	3.666	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.827	0.909	9.755	16.650	16.650	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.011	-0.022	10.558	0.491	0.491	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.001	0.004	12.046	0.528	0.528	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.887	-0.967	15.281	-16.317	-16.317	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.019	0.024	12.396	0.412	0.412	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.035	-0.012	13.443	0.123	0.123	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.030	-0.003	10.522	-1.234	-1.234	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.020	0.001	11.526	1.367	1.367	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.009	-0.005	11.689	1.264	1.264	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.038	-0.027	8.754	-1.797	-1.797	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.052	0.031	3.502	4.135	4.303	0.000	-0.033	-0.135	0.000
75	A	75	ASP	-1	-0.739	-0.859	7.521	-25.240	-25.240	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.966	8.522	27.113	27.113	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.904	-0.953	11.562	-15.844	-15.844	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.015	0.012	14.964	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.964	0.991	17.806	13.154	13.154	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.028	-0.027	16.512	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.018	0.006	14.293	-0.532	-0.532	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.966	0.997	12.412	16.910	16.910	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.043	-0.020	5.728	0.275	0.275	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.832	0.895	9.388	21.092	21.092	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.003	-0.004	9.709	-1.773	-1.773	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.008	-0.012	10.597	3.693	3.693	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.022	0.006	11.868	-1.165	-1.165	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.030	0.011	14.664	0.928	0.928	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.009	-0.026	17.669	0.227	0.227	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.821	-0.900	20.229	-14.780	-14.780	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.759	-0.874	16.545	-17.324	-17.324	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.024	-0.011	17.460	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.948	0.961	18.917	12.241	12.241	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	0.022	19.692	0.154	0.154	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.018	-0.013	13.993	-0.434	-0.434	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.029	-0.002	15.133	-0.899	-0.899	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.038	0.012	15.736	-0.665	-0.665	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.909	0.976	13.377	20.602	20.602	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.071	0.019	10.643	-2.246	-2.246	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.960	7.889	28.234	28.234	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.075	-0.039	8.611	-1.825	-1.825	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.033	0.000	8.609	-0.908	-0.908	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.008	-0.013	5.339	-4.769	-4.769	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.017	0.001	3.111	-0.946	-0.439	0.060	-0.130	-0.437	0.000
105	A	105	ASP	-1	-0.872	-0.944	2.115	-85.974	-81.197	2.539	-3.996	-3.319	-0.060
106	A	106	ALA	0	-0.033	-0.001	4.929	4.531	4.564	-0.001	-0.001	-0.030	0.000
107	A	107	GLU	-1	-0.896	-0.949	7.882	-23.342	-23.342	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.036	-0.011	11.109	2.233	2.233	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.014	0.009	12.318	-1.744	-1.744	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.009	0.003	14.191	1.196	1.196	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.020	-0.027	15.934	0.070	0.070	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.001	0.007	17.593	-0.748	-0.748	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.005	0.010	14.575	0.564	0.564	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.039	-0.018	18.805	0.571	0.571	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.044	-0.030	19.922	0.449	0.449	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.048	-0.003	20.479	-0.709	-0.709	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.018	-0.011	17.423	-0.133	-0.133	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.036	0.039	18.978	-0.150	-0.150	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.041	-0.024	19.965	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.017	-0.005	22.911	0.046	0.046	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.768	-0.874	23.581	-12.169	-12.169	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.016	0.016	18.375	0.110	0.110	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.028	-0.009	22.526	0.242	0.242	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.022	0.000	25.385	0.485	0.485	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.819	0.904	23.958	12.012	12.012	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.046	-0.022	22.979	0.072	0.072	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.023	-0.002	24.942	0.187	0.187	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.090	-0.046	25.272	0.397	0.397	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.037	0.018	26.342	-0.340	-0.340	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.875	0.918	23.068	12.243	12.243	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.917	-0.952	25.113	-10.726	-10.726	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.989	0.988	27.844	10.097	10.097	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.040	0.000	20.734	0.028	0.028	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.027	-0.017	24.637	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.032	-0.015	19.922	-0.763	-0.763	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.069	0.019	19.525	0.640	0.640	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.019	0.010	16.936	-0.645	-0.645	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.052	0.018	18.519	-0.688	-0.688	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.006	20.756	0.025	0.025	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.009	0.008	13.010	-0.111	-0.111	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.001	-0.011	16.497	-0.115	-0.115	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.009	-0.001	17.548	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.041	-0.025	17.640	0.112	0.112	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.013	0.007	10.186	0.124	0.124	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.011	-0.007	15.371	-0.417	-0.417	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.076	-0.031	17.685	0.391	0.391	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.022	-0.007	14.134	0.499	0.499	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.015	-0.011	10.195	-0.613	-0.613	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.017	0.019	13.988	1.026	1.026	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.858	0.940	15.526	16.111	16.111	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.015	0.010	18.269	-0.499	-0.499	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.031	-0.015	14.180	0.378	0.378	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.030	0.009	20.182	0.533	0.533	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.059	0.010	21.599	-0.501	-0.501	0.000	0.000	0.000	0.000
155	A	155	LYS	1	1.005	1.007	22.351	10.989	10.989	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.009	-0.011	20.095	0.059	0.059	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.028	0.016	16.535	-0.603	-0.603	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.049	0.025	17.727	-0.750	-0.750	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.923	0.961	19.539	12.757	12.757	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.020	0.017	11.050	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.014	0.007	14.712	-0.867	-0.867	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.014	0.003	15.753	-0.347	-0.347	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.013	0.007	16.767	0.095	0.095	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.013	-0.011	12.067	-0.663	-0.663	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.021	-0.008	13.545	-0.745	-0.745	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.064	-0.034	15.326	0.524	0.524	0.000	0.000	0.000	0.000
167	A	167	MET	0	0.009	0.013	14.784	0.181	0.181	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.000	0.022	9.042	-0.588	-0.588	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.006	0.002	12.237	0.040	0.040	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.771	-0.878	13.637	-14.246	-14.246	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.020	0.017	14.839	0.660	0.660	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.007	0.017	12.309	0.391	0.391	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.841	0.926	14.386	16.799	16.799	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.024	0.019	17.431	0.705	0.705	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.934	0.955	18.141	13.975	13.975	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.042	0.031	20.611	0.049	0.049	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.012	-0.011	19.248	0.241	0.241	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.722	-0.838	17.023	-15.723	-15.723	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.863	-0.940	18.786	-12.304	-12.304	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.046	-0.004	22.079	0.396	0.396	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.017	-0.003	17.250	0.220	0.220	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.037	-0.015	18.670	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.064	-0.049	20.841	0.534	0.534	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.890	0.942	23.769	11.169	11.169	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.023	0.001	21.284	0.136	0.136	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.033	-0.002	16.863	-0.842	-0.842	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.046	0.005	21.084	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.007	0.008	24.011	0.379	0.379	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.046	-0.022	23.530	-0.538	-0.538	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.013	-0.011	21.480	0.466	0.466	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.928	-0.956	24.810	-10.616	-10.616	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.009	0.009	23.796	0.227	0.227	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.059	0.026	25.742	0.304	0.304	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.042	0.004	28.301	-0.264	-0.264	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.805	0.879	30.177	9.049	9.049	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.042	0.019	24.007	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.018	0.012	25.508	-0.437	-0.437	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.025	-0.012	26.462	-0.195	-0.195	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.006	-0.002	24.902	0.034	0.034	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.790	-0.890	21.553	-13.462	-13.462	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.020	-0.016	23.551	-0.626	-0.626	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.084	-0.046	25.904	0.309	0.309	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.034	0.020	17.096	0.025	0.025	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.012	-0.005	23.702	0.059	0.059	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.985	0.987	24.904	9.654	9.654	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.032	0.027	25.675	0.274	0.274	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.032	0.013	22.822	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.982	-0.993	24.699	-9.841	-9.841	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.014	-0.016	27.668	0.400	0.400	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.048	0.022	24.824	0.202	0.202	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.084	-0.029	22.884	0.271	0.271	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.848	0.932	27.194	8.961	8.961	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.004	0.001	29.715	0.284	0.284	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.931	0.962	28.848	8.356	8.356	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.015	-0.003	28.607	0.241	0.241	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.055	0.045	32.279	0.232	0.232	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.025	-0.017	34.183	-0.139	-0.139	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.046	0.012	34.724	0.197	0.197	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.070	-0.021	33.171	0.092	0.092	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.020	-0.018	30.229	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.070	0.031	31.300	0.085	0.085	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.919	-0.964	30.156	-9.225	-9.225	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.912	-0.972	28.169	-9.509	-9.509	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.782	-0.868	26.576	-10.021	-10.021	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.052	-0.026	25.793	-0.465	-0.465	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.953	0.987	23.897	10.232	10.232	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.017	-0.004	20.686	-0.398	-0.398	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.018	-0.007	17.445	0.191	0.191	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.032	-0.025	13.595	-0.760	-0.760	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.017	0.006	16.882	0.429	0.429	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.003	0.004	18.242	-0.757	-0.757	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.013	-0.017	19.372	0.747	0.747	0.000	0.000	0.000	0.000
233	A	234	ASN	0	0.029	0.008	21.562	-0.122	-0.122	0.000	0.000	0.000	0.000

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