FMO DATABASE

FMODB ID: 89Q2Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2989964.868182
FMO2-HF: Nuclear repulsion	2898784.212826
FMO2-HF: Total energy	-91180.655356
FMO2-MP2: Total energy	-91448.642142

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.
-38.712	-30.289	25.522	-14.738	-19.21	-0.156

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 : 0.851 / q_NPA : 0.912

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	-0.020	-0.023	3.072	-7.139	-4.697	0.098	-1.135	-1.405	-0.001
4	A	4	TRP	0	0.072	0.030	5.485	3.392	3.392	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.032	-0.010	9.033	-0.562	-0.562	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.017	-0.014	11.755	1.192	1.192	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.832	-0.914	14.010	-15.086	-15.086	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.041	-0.026	17.071	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.785	-0.874	16.929	-15.388	-15.388	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.103	0.012	16.860	-0.765	-0.765	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.006	0.025	17.289	-0.364	-0.364	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.912	12.758	16.609	16.609	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.048	-0.030	12.397	-1.231	-1.231	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.048	-0.007	13.009	-0.805	-0.805	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.041	-0.023	11.327	-0.081	-0.081	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.057	-0.019	6.053	-1.423	-1.423	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.006	0.000	8.964	-1.737	-1.737	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.840	-0.902	11.078	-17.248	-17.248	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.054	-0.023	5.600	-1.668	-1.668	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.026	-0.024	6.615	-1.209	-1.209	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.713	0.809	7.857	17.293	17.293	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.786	-0.882	9.027	-16.699	-16.699	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.889	-0.935	4.390	-31.718	-31.491	-0.001	-0.029	-0.197	0.000
24	A	24	PHE	0	-0.055	-0.033	7.839	0.346	0.346	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.007	0.011	10.842	1.115	1.115	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.845	0.939	5.613	29.776	29.776	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.006	-0.004	12.192	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.022	-0.006	15.211	0.585	0.585	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.011	0.004	17.297	-0.467	-0.467	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.830	0.916	14.526	15.498	15.498	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.034	0.012	19.593	0.536	0.536	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.028	-0.011	22.182	-0.342	-0.342	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.031	-0.019	19.527	-0.351	-0.351	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.036	0.036	18.278	-0.414	-0.414	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.004	0.014	13.886	0.390	0.390	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.046	0.023	16.189	0.233	0.233	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.004	0.010	14.714	-0.263	-0.263	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.816	0.877	14.738	16.959	16.959	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.969	0.981	17.542	11.177	11.177	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.001	-0.002	19.641	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.013	0.002	13.479	0.165	0.165	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.053	0.021	14.697	-0.872	-0.872	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.851	-0.914	15.846	-18.118	-18.118	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.824	0.900	11.482	17.311	17.311	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.013	-0.005	8.925	1.124	1.124	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.012	0.020	5.620	-1.860	-1.860	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.039	-0.015	2.426	-2.312	-0.430	1.850	-0.834	-2.899	0.001
48	A	48	VAL	0	0.014	0.005	2.961	-4.266	-2.467	0.523	-0.864	-1.460	-0.009
49	A	49	ASN	0	0.005	0.013	2.512	-16.009	-12.543	2.577	-2.103	-3.941	-0.026
50	A	50	LEU	0	0.039	0.034	4.781	4.046	4.079	-0.001	-0.012	-0.020	0.000
51	A	51	VAL	0	-0.039	-0.032	7.700	-0.648	-0.648	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.028	0.023	10.139	1.804	1.804	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.007	-0.006	13.921	-0.528	-0.528	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.019	-0.010	15.904	0.222	0.222	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.053	0.011	15.597	-0.508	-0.508	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.924	0.980	11.126	22.174	22.174	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.029	0.029	11.335	-2.468	-2.468	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.032	-0.029	5.634	-0.681	-0.681	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.021	0.006	7.821	0.183	0.183	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.060	-0.038	2.573	-2.799	-1.291	0.584	-0.694	-1.398	-0.001
61	A	61	LEU	0	0.006	-0.003	5.144	3.824	3.876	-0.001	-0.003	-0.048	0.000
62	A	62	ALA	0	0.040	0.019	5.598	-4.849	-4.849	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.004	-0.008	7.832	3.534	3.534	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.812	0.879	9.873	16.501	16.501	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.004	-0.026	10.571	0.497	0.497	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.021	-0.014	12.143	0.371	0.371	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.841	-0.929	15.424	-16.124	-16.124	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.023	0.028	12.683	0.458	0.458	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.042	-0.017	13.723	0.180	0.180	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.026	0.000	10.633	-1.160	-1.160	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.021	0.003	11.639	1.288	1.288	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.010	-0.002	11.799	1.189	1.189	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.045	-0.028	8.793	-1.635	-1.635	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.032	0.022	3.138	5.513	5.766	0.004	-0.066	-0.191	0.000
75	A	75	ASP	-1	-0.724	-0.845	7.670	-24.557	-24.557	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.891	0.943	8.499	26.838	26.838	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.824	-0.904	11.680	-15.701	-15.701	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.011	0.006	15.002	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.940	0.985	17.904	13.204	13.204	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.049	-0.049	16.511	0.056	0.056	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.011	0.004	14.327	-0.869	-0.869	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.909	0.966	12.235	18.942	18.942	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.040	-0.019	5.377	0.426	0.426	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.804	0.880	9.256	20.873	20.873	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.002	0.000	9.493	-1.712	-1.712	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.004	-0.019	10.506	3.425	3.425	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.023	0.009	11.809	-1.136	-1.136	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.029	0.012	14.859	0.957	0.957	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.004	-0.029	17.714	0.239	0.239	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.802	-0.873	20.207	-14.668	-14.668	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.744	-0.850	16.635	-17.484	-17.484	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.032	-0.008	17.249	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.951	0.972	18.844	12.139	12.139	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	0.021	19.566	0.149	0.149	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.013	-0.007	13.874	-0.429	-0.429	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.037	-0.016	15.204	-0.879	-0.879	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.029	0.009	15.750	-0.682	-0.682	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.913	0.974	13.602	20.608	20.608	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.081	0.030	10.516	-2.296	-2.296	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.827	0.910	7.032	30.903	30.903	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.072	-0.044	8.464	-1.883	-1.883	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.034	-0.003	8.872	-0.856	-0.856	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	-0.007	5.479	-4.623	-4.623	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.040	0.015	2.911	-0.858	-0.229	0.110	-0.187	-0.552	0.001
105	A	105	ASP	-1	-0.795	-0.882	1.798	-122.286	-126.210	19.780	-8.797	-7.059	-0.121
106	A	106	ALA	0	-0.018	0.010	4.704	5.128	5.184	-0.001	-0.014	-0.040	0.000
107	A	107	GLU	-1	-0.828	-0.900	7.685	-23.299	-23.299	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.009	-0.001	10.940	2.207	2.207	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.015	0.010	12.068	-1.767	-1.767	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.001	0.010	14.042	1.243	1.243	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.005	-0.023	15.830	0.075	0.075	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.008	-0.001	17.601	-0.750	-0.750	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.001	0.010	14.531	0.564	0.564	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.031	-0.014	18.890	0.554	0.554	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.031	-0.027	19.902	0.471	0.471	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.045	-0.002	20.569	-0.681	-0.681	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.003	-0.029	17.656	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.029	0.033	19.132	0.111	0.111	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.057	-0.023	20.022	0.051	0.051	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.004	0.009	23.171	0.199	0.199	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.784	-0.883	23.778	-12.047	-12.047	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.007	0.014	18.505	0.102	0.102	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.036	0.001	22.767	0.213	0.213	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.020	0.000	25.667	0.429	0.429	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.783	0.884	24.165	12.229	12.229	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.051	-0.024	23.291	0.075	0.075	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.024	-0.010	25.216	0.188	0.188	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.071	-0.037	25.557	0.321	0.321	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.005	-0.027	26.668	-0.316	-0.316	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.858	0.894	23.185	12.076	12.076	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.872	-0.909	25.306	-10.666	-10.666	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.896	0.934	28.010	10.201	10.201	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.023	0.019	21.189	0.053	0.053	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.016	-0.013	24.855	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.030	-0.010	20.103	-0.722	-0.722	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.066	0.016	19.811	0.624	0.624	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.005	0.004	17.307	-0.613	-0.613	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.060	0.028	18.840	-0.438	-0.438	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.001	20.945	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.009	0.007	13.296	-0.107	-0.107	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.000	-0.012	16.971	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.020	-0.011	18.023	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.037	-0.022	18.056	0.099	0.099	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.022	0.011	10.552	0.098	0.098	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.012	-0.013	15.738	-0.415	-0.415	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.053	-0.008	18.002	0.365	0.365	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.024	-0.013	14.421	0.470	0.470	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.014	-0.019	10.406	-0.540	-0.540	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.020	0.019	14.249	1.005	1.005	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.827	0.913	15.802	16.104	16.104	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.011	0.005	18.510	-0.501	-0.501	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.022	-0.007	14.351	0.400	0.400	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.045	0.018	20.312	0.489	0.489	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.059	0.011	21.726	-0.489	-0.489	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.978	0.996	22.521	10.632	10.632	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.025	-0.015	20.336	0.170	0.170	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.021	0.010	16.601	-0.602	-0.602	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.048	0.024	17.965	-0.719	-0.719	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.954	0.976	19.826	12.587	12.587	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.013	0.012	11.524	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.015	0.014	15.009	-0.835	-0.835	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.009	0.003	16.086	-0.331	-0.331	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.008	0.003	17.117	0.083	0.083	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.014	-0.016	12.423	-0.618	-0.618	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.026	-0.015	13.711	-0.725	-0.725	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.036	-0.024	15.478	0.339	0.339	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.002	0.010	15.060	0.196	0.196	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.005	0.017	9.200	-0.589	-0.589	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.009	0.005	12.455	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.763	-0.858	13.756	-14.451	-14.451	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.014	0.013	15.117	0.626	0.626	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.015	0.019	12.474	0.338	0.338	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.812	0.903	14.579	16.575	16.575	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.022	0.015	17.565	0.674	0.674	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.951	0.959	18.218	14.109	14.109	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.044	0.033	20.759	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.011	-0.013	19.577	0.243	0.243	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.724	-0.813	17.351	-15.809	-15.809	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.881	-0.947	19.090	-12.436	-12.436	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.020	0.009	22.409	0.403	0.403	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.018	-0.010	17.583	0.224	0.224	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.030	-0.012	18.845	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.063	-0.047	21.220	0.480	0.480	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.884	0.944	24.115	11.159	11.159	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.032	-0.006	21.626	0.141	0.141	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.035	0.004	17.212	-0.814	-0.814	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.018	-0.013	21.475	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.003	0.011	24.395	0.361	0.361	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.026	-0.011	23.876	-0.560	-0.560	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.049	-0.027	21.801	0.505	0.505	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.858	-0.929	25.080	-10.537	-10.537	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.027	0.015	24.004	0.241	0.241	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.052	0.025	25.970	0.291	0.291	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.004	28.483	-0.263	-0.263	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.785	0.862	30.331	8.989	8.989	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.039	0.016	24.278	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.016	0.010	25.658	-0.432	-0.432	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.015	-0.011	26.570	-0.195	-0.195	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.007	0.003	25.230	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.780	-0.874	21.637	-13.248	-13.248	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.023	-0.009	23.620	-0.631	-0.631	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.081	-0.045	25.960	0.279	0.279	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.042	0.021	17.363	0.032	0.032	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.016	-0.003	23.837	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.826	0.904	25.182	9.947	9.947	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.040	0.020	25.657	0.295	0.295	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.061	0.029	22.834	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.855	-0.924	24.708	-9.962	-9.962	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.001	0.001	27.675	0.466	0.466	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.047	0.019	24.866	0.228	0.228	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.078	-0.031	22.665	0.286	0.286	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.818	0.911	27.199	9.078	9.078	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.008	0.005	29.713	0.279	0.279	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.925	0.960	28.856	8.386	8.386	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.011	-0.002	28.310	0.239	0.239	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.051	0.043	32.288	0.231	0.231	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.035	-0.022	34.194	-0.137	-0.137	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.048	0.014	34.732	0.195	0.195	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.065	-0.013	32.640	0.176	0.176	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.014	-0.020	30.331	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.028	-0.016	31.727	0.082	0.082	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.855	-0.932	29.889	-9.413	-9.413	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.848	-0.916	28.191	-9.475	-9.475	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.758	-0.844	26.665	-9.934	-9.934	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.042	-0.022	25.983	-0.446	-0.446	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.868	0.945	24.076	9.965	9.965	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.028	-0.006	20.672	-0.381	-0.381	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.004	0.001	17.459	0.170	0.170	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.040	-0.030	13.489	-0.817	-0.817	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.008	0.010	16.891	0.476	0.476	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.001	0.002	18.248	-0.734	-0.734	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.004	-0.008	19.481	0.752	0.752	0.000	0.000	0.000	0.000
233	A	234	ASN	0	0.018	0.005	21.566	-0.114	-0.114	0.000	0.000	0.000	0.000

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