FMO DATABASE

FMODB ID: 98G82

Calculation Name: 5XAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XAY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XCC7

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	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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2466999.148337
FMO2-HF: Nuclear repulsion	2383142.789031
FMO2-HF: Total energy	-83856.359305
FMO2-MP2: Total energy	-84103.243353

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-41.581	-36.991	15.559	-10.003	-10.145	-0.054

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.001

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	4	GLN	0	0.053	0.046	3.227	-0.158	2.056	0.002	-1.051	-1.164	0.000
4	A	5	GLU	-1	-0.790	-0.901	1.931	-23.556	-22.177	11.026	-6.613	-5.791	-0.085
5	A	6	ARG	1	0.934	0.962	2.259	-18.789	-17.792	4.531	-2.339	-3.190	0.031
6	A	7	ALA	0	0.057	0.036	5.557	0.023	0.023	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.035	0.004	7.659	0.153	0.153	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.109	-0.048	7.548	0.250	0.250	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.012	-0.043	9.466	0.029	0.029	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.708	0.831	11.604	0.208	0.208	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.914	0.965	8.984	0.368	0.368	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.008	-0.017	14.100	0.018	0.018	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.031	-0.006	15.365	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.015	0.010	17.519	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.020	0.008	18.626	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.013	-0.007	20.050	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.012	-0.017	21.743	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.011	0.001	23.198	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.028	0.019	24.700	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.001	-0.004	26.199	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.000	-0.010	25.446	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.791	-0.868	29.137	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.804	-0.847	29.582	0.051	0.051	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.054	-0.033	31.619	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.055	0.037	32.795	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.057	-0.037	29.585	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.858	-0.918	32.567	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.013	0.001	34.654	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.022	0.019	28.168	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.017	-0.013	29.786	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.049	0.003	24.001	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.005	0.001	25.191	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.769	-0.870	26.489	0.111	0.111	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.046	0.024	21.789	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.035	0.003	20.730	0.013	0.013	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.798	0.881	22.138	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.759	0.845	23.728	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.026	-0.024	18.262	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.014	0.011	18.296	0.040	0.040	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.044	-0.016	15.328	0.064	0.064	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.015	0.011	16.050	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.922	0.944	18.683	-0.146	-0.146	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.023	0.001	18.104	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.048	0.024	14.206	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.022	0.004	15.655	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.000	-0.015	18.446	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.056	-0.014	11.646	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.003	0.014	11.731	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.002	-0.004	16.677	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.004	-0.017	20.536	0.026	0.026	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.002	-0.009	23.495	0.013	0.013	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.857	0.923	25.142	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.810	-0.889	27.166	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.074	0.053	22.038	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.020	-0.005	20.862	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.026	0.011	23.628	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.024	-0.024	26.238	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.773	-0.845	18.032	-0.227	-0.227	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.016	-0.015	22.774	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.051	-0.023	23.997	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.010	-0.005	24.022	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.076	-0.042	20.905	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	64	GLN	0	0.013	0.014	21.271	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.037	0.000	22.466	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.866	0.917	33.089	0.108	0.108	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.025	-0.005	35.042	0.006	0.006	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.022	-0.018	33.133	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.018	-0.006	34.763	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.006	-0.016	34.340	0.008	0.008	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.037	-0.013	27.971	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	ILE	0	0.075	0.032	31.760	0.000	0.000	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.029	0.014	34.031	0.006	0.006	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.760	-0.851	30.472	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.791	-0.879	27.977	-0.168	-0.168	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.011	-0.014	30.123	0.006	0.006	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.019	-0.020	33.138	0.008	0.008	0.000	0.000	0.000	0.000
77	A	87	LEU	0	-0.001	0.014	25.351	0.007	0.007	0.000	0.000	0.000	0.000
78	A	88	LEU	0	0.012	0.004	27.922	0.007	0.007	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.015	0.003	30.314	0.009	0.009	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.045	-0.026	30.728	0.013	0.013	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.014	-0.011	25.423	0.009	0.009	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.030	-0.001	29.059	0.009	0.009	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.029	-0.010	31.482	0.009	0.009	0.000	0.000	0.000	0.000
84	A	94	LYS	1	0.884	0.944	29.694	0.031	0.031	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.003	0.011	30.052	0.007	0.007	0.000	0.000	0.000	0.000
86	A	96	ASP	-1	-0.784	-0.891	24.126	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.034	0.001	23.683	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.014	0.019	19.808	0.002	0.002	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.010	0.011	24.388	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.836	0.894	27.600	0.014	0.014	0.000	0.000	0.000	0.000
91	A	101	GLY	0	0.018	0.023	27.413	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.044	-0.036	26.945	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.022	0.014	28.745	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	ARG	1	0.786	0.889	31.896	0.002	0.002	0.000	0.000	0.000	0.000
95	A	105	LEU	0	-0.051	-0.030	28.015	0.002	0.002	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.063	-0.043	32.013	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	107	VAL	0	-0.039	-0.012	34.127	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.816	-0.879	35.307	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	109	PRO	0	0.012	-0.013	37.734	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.032	0.022	38.122	0.003	0.003	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.042	-0.020	38.805	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	112	PRO	0	-0.020	-0.025	40.506	0.000	0.000	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.755	0.867	38.073	0.013	0.013	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.757	-0.859	36.485	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.002	0.019	35.932	0.002	0.002	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.010	0.006	30.142	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.818	-0.908	32.991	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.823	0.880	32.156	0.027	0.027	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.886	0.955	33.273	0.055	0.055	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.008	-0.005	30.243	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	121	PRO	0	0.102	0.045	28.275	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.013	0.014	29.923	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	123	GLN	0	-0.057	-0.047	33.178	0.004	0.004	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.911	-0.949	26.326	-0.162	-0.162	0.000	0.000	0.000	0.000
115	A	125	TRP	0	0.016	0.009	30.110	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	ILE	0	-0.013	-0.023	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.012	-0.013	32.225	0.001	0.001	0.000	0.000	0.000	0.000
118	A	128	HIS	0	-0.007	-0.016	26.912	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.032	0.016	30.601	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.802	0.892	33.910	0.117	0.117	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.819	-0.908	31.598	-0.140	-0.140	0.000	0.000	0.000	0.000
122	A	132	LEU	0	-0.034	-0.007	29.712	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.012	-0.007	33.353	0.003	0.003	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.843	0.899	34.740	0.129	0.129	0.000	0.000	0.000	0.000
125	A	135	ARG	1	0.878	0.943	29.207	0.180	0.180	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.014	0.014	35.748	0.002	0.002	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.939	-0.967	38.364	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.040	-0.019	37.904	0.003	0.003	0.000	0.000	0.000	0.000
129	A	139	GLY	0	-0.017	0.001	39.311	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	GLY	0	-0.031	-0.011	40.048	0.003	0.003	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.815	-0.917	37.972	-0.113	-0.113	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.008	0.006	40.673	0.003	0.003	0.000	0.000	0.000	0.000
133	A	143	LEU	0	-0.027	-0.008	44.233	0.002	0.002	0.000	0.000	0.000	0.000
134	A	144	PRO	0	0.017	0.009	47.149	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.924	0.940	47.634	0.063	0.063	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.028	0.036	45.207	0.003	0.003	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.838	-0.919	43.588	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.022	0.003	38.948	0.000	0.000	0.000	0.000	0.000	0.000
139	A	149	ASP	-1	-0.786	-0.858	38.739	-0.095	-0.095	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.008	-0.001	40.483	0.000	0.000	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.031	0.002	40.913	0.002	0.002	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.004	0.010	36.735	0.000	0.000	0.000	0.000	0.000	0.000
143	A	153	ARG	1	0.827	0.893	38.171	0.077	0.077	0.000	0.000	0.000	0.000
144	A	154	MET	0	-0.033	-0.008	40.080	0.003	0.003	0.000	0.000	0.000	0.000
145	A	155	LEU	0	0.003	0.011	37.849	0.003	0.003	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.018	0.020	34.602	0.003	0.003	0.000	0.000	0.000	0.000
147	A	157	GLY	0	0.016	0.014	37.125	0.004	0.004	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.024	0.007	40.310	0.005	0.005	0.000	0.000	0.000	0.000
149	A	159	PHE	0	0.005	-0.004	33.107	0.004	0.004	0.000	0.000	0.000	0.000
150	A	160	THR	0	-0.010	-0.021	36.999	0.004	0.004	0.000	0.000	0.000	0.000
151	A	161	GLY	0	0.004	0.002	38.313	0.005	0.005	0.000	0.000	0.000	0.000
152	A	162	ALA	0	-0.015	-0.013	40.478	0.004	0.004	0.000	0.000	0.000	0.000
153	A	163	GLN	0	0.048	0.013	35.627	0.008	0.008	0.000	0.000	0.000	0.000
154	A	164	ILE	0	-0.006	0.000	38.989	0.004	0.004	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.008	-0.008	40.998	0.004	0.004	0.000	0.000	0.000	0.000
156	A	166	SER	0	-0.033	-0.032	40.286	0.003	0.003	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.064	-0.036	38.165	0.001	0.001	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.030	-0.005	40.998	0.004	0.004	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.035	-0.014	44.676	0.002	0.002	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.049	-0.033	42.734	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.037	0.025	40.899	0.001	0.001	0.000	0.000	0.000	0.000
162	A	172	HIS	0	-0.021	-0.024	36.017	0.002	0.002	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.003	0.005	38.339	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.774	-0.847	40.570	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.013	0.017	35.040	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	176	LEU	0	0.034	0.009	35.752	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.831	-0.868	38.327	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	178	ARG	1	0.775	0.845	41.647	0.030	0.030	0.000	0.000	0.000	0.000
169	A	179	VAL	0	0.019	0.010	36.295	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.031	-0.037	39.340	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	181	ASP	-1	-0.823	-0.900	40.481	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	182	MET	0	-0.014	0.013	41.838	0.000	0.000	0.000	0.000	0.000	0.000
173	A	183	HIS	0	-0.011	-0.020	36.144	0.003	0.003	0.000	0.000	0.000	0.000
174	A	184	ARG	1	0.846	0.912	41.245	0.050	0.050	0.000	0.000	0.000	0.000
175	A	185	HIS	0	-0.041	-0.008	43.828	0.000	0.000	0.000	0.000	0.000	0.000
176	A	186	LEU	0	0.001	0.003	41.954	0.000	0.000	0.000	0.000	0.000	0.000
177	A	187	MET	0	0.032	0.022	38.762	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.052	-0.043	43.312	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	189	SER	0	-0.114	-0.056	46.461	0.002	0.002	0.000	0.000	0.000	0.000
180	A	190	VAL	0	-0.006	-0.004	42.121	0.000	0.000	0.000	0.000	0.000	0.000
181	A	191	ALA	0	0.034	0.015	43.292	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	192	VAL	0	0.006	0.007	44.841	0.005	0.005	0.000	0.000	0.000	0.000
183	A	193	PRO	0	0.062	0.015	46.766	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.006	-0.004	48.196	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	VAL	0	-0.008	-0.005	41.777	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	196	LEU	0	0.040	0.029	43.573	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.028	-0.014	44.670	0.000	0.000	0.000	0.000	0.000	0.000
188	A	198	ARG	1	0.866	0.932	41.765	0.090	0.090	0.000	0.000	0.000	0.000
189	A	199	LEU	0	-0.033	0.005	38.924	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	200	ASP	-1	-0.827	-0.891	37.446	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	201	PHE	0	0.024	-0.004	37.893	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	202	SER	0	-0.033	-0.023	38.615	0.004	0.004	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.046	0.016	37.633	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	204	GLU	-1	-0.851	-0.938	36.369	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	205	ARG	1	0.785	0.873	32.442	0.110	0.110	0.000	0.000	0.000	0.000
196	A	206	SER	0	0.014	0.014	32.857	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	207	ILE	0	0.003	-0.005	31.855	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	208	THR	0	-0.040	-0.024	30.241	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.020	-0.016	27.949	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	210	TYR	0	0.018	-0.006	26.963	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.829	-0.893	26.358	-0.089	-0.089	0.000	0.000	0.000	0.000
202	A	212	GLU	-1	-0.900	-0.943	21.910	-0.223	-0.223	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.050	0.021	22.622	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	214	MET	0	-0.026	-0.011	21.755	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.775	0.869	20.415	0.126	0.126	0.000	0.000	0.000	0.000
206	A	216	ARG	1	0.777	0.884	16.328	0.243	0.243	0.000	0.000	0.000	0.000
207	A	217	ARG	1	0.780	0.875	17.347	0.085	0.085	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.876	-0.928	13.467	-0.116	-0.116	0.000	0.000	0.000	0.000
209	A	219	ALA	0	0.010	-0.007	16.911	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	220	PRO	0	0.002	0.013	14.230	0.047	0.047	0.000	0.000	0.000	0.000
211	A	221	LEU	0	0.034	0.029	13.589	0.022	0.022	0.000	0.000	0.000	0.000
212	A	222	PRO	0	0.043	0.034	12.021	0.045	0.045	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.030	-0.018	7.806	0.263	0.263	0.000	0.000	0.000	0.000
214	A	224	ALA	0	0.007	-0.019	9.561	-0.147	-0.147	0.000	0.000	0.000	0.000
215	A	225	GLY	0	-0.044	-0.018	10.059	-0.121	-0.121	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.825	-0.886	10.427	0.540	0.540	0.000	0.000	0.000	0.000
217	A	227	LEU	0	-0.032	-0.006	13.027	-0.129	-0.129	0.000	0.000	0.000	0.000
218	A	228	GLU	-1	-0.869	-0.948	15.732	0.319	0.319	0.000	0.000	0.000	0.000
219	A	229	HIS	0	-0.075	-0.026	15.804	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)