FMO DATABASE

FMODB ID: 6YYVZ

Calculation Name: 5X15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X15

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FBS9

Base Structure: X-ray

Registration Date: 2023-09-21

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2075269.852327
FMO2-HF: Nuclear repulsion	1999933.083156
FMO2-HF: Total energy	-75336.769171
FMO2-MP2: Total energy	-75556.91602

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:34:ARG)

Summations of interaction energy for fragment #1(A:34: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.
-137.086	-139.357	12.933	-5.996	-4.665	-0.001

Interaction energy analysis for fragmet #1(A:34:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.971 / q_NPA : 0.986

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	36	ASP	-1	-0.798	-0.897	3.844	-27.409	-25.702	-0.016	-0.895	-0.796	0.003
4	A	37	GLY	0	0.003	-0.004	6.330	1.803	1.803	0.000	0.000	0.000	0.000
5	A	38	GLU	-1	-0.905	-0.951	7.451	-15.481	-15.481	0.000	0.000	0.000	0.000
6	A	39	LEU	0	-0.019	0.000	9.606	1.408	1.408	0.000	0.000	0.000	0.000
7	A	40	VAL	0	0.006	0.004	7.324	1.059	1.059	0.000	0.000	0.000	0.000
8	A	41	ARG	1	0.866	0.918	10.492	20.480	20.480	0.000	0.000	0.000	0.000
9	A	42	SER	0	0.034	0.016	13.391	0.795	0.795	0.000	0.000	0.000	0.000
10	A	43	LEU	0	0.035	-0.003	12.518	0.838	0.838	0.000	0.000	0.000	0.000
11	A	44	ASN	0	-0.066	-0.030	14.637	1.361	1.361	0.000	0.000	0.000	0.000
12	A	45	ARG	1	0.884	0.943	16.368	13.000	13.000	0.000	0.000	0.000	0.000
13	A	46	VAL	0	-0.007	0.015	18.570	0.587	0.587	0.000	0.000	0.000	0.000
14	A	47	SER	0	-0.012	-0.020	19.742	-0.338	-0.338	0.000	0.000	0.000	0.000
15	A	48	SER	0	0.007	-0.007	20.623	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	49	ALA	0	0.044	0.027	21.549	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	50	THR	0	-0.029	-0.030	23.329	0.345	0.345	0.000	0.000	0.000	0.000
18	A	51	ALA	0	0.010	-0.010	18.468	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.086	-0.043	20.302	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	53	ALA	0	0.019	0.004	22.066	0.116	0.116	0.000	0.000	0.000	0.000
21	A	54	LYS	1	0.862	0.926	21.906	11.287	11.287	0.000	0.000	0.000	0.000
22	A	55	LEU	0	0.013	-0.002	16.908	-0.148	-0.148	0.000	0.000	0.000	0.000
23	A	56	HIS	0	-0.009	-0.006	21.011	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.931	-0.957	24.500	-9.956	-9.956	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.055	-0.016	19.179	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	59	GLY	0	-0.042	-0.011	23.001	0.036	0.036	0.000	0.000	0.000	0.000
27	A	60	ILE	0	-0.076	-0.044	18.187	-0.265	-0.265	0.000	0.000	0.000	0.000
28	A	61	ARG	1	0.995	1.010	22.371	10.177	10.177	0.000	0.000	0.000	0.000
29	A	62	ARG	1	0.709	0.854	22.469	12.073	12.073	0.000	0.000	0.000	0.000
30	A	63	SER	0	0.113	0.057	18.932	-0.376	-0.376	0.000	0.000	0.000	0.000
31	A	64	TYR	0	0.056	0.049	19.400	-0.386	-0.386	0.000	0.000	0.000	0.000
32	A	65	LEU	0	-0.013	-0.010	17.659	0.343	0.343	0.000	0.000	0.000	0.000
33	A	66	SER	0	-0.002	-0.003	21.787	0.357	0.357	0.000	0.000	0.000	0.000
34	A	67	GLY	0	0.032	0.006	25.518	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	68	PRO	0	-0.074	-0.030	21.381	0.268	0.268	0.000	0.000	0.000	0.000
36	A	69	THR	0	-0.038	-0.018	24.170	0.181	0.181	0.000	0.000	0.000	0.000
37	A	70	ALA	0	0.038	0.018	24.105	-0.291	-0.291	0.000	0.000	0.000	0.000
38	A	71	LEU	0	-0.030	-0.004	24.562	0.493	0.493	0.000	0.000	0.000	0.000
39	A	72	ASP	-1	-0.884	-0.958	25.056	-10.661	-10.661	0.000	0.000	0.000	0.000
40	A	73	LEU	0	-0.020	-0.014	26.006	-0.234	-0.234	0.000	0.000	0.000	0.000
41	A	74	GLY	0	-0.036	-0.005	26.319	0.000	0.000	0.000	0.000	0.000	0.000
42	A	75	ASN	0	-0.051	-0.025	21.098	-0.438	-0.438	0.000	0.000	0.000	0.000
43	A	76	LYS	1	0.838	0.923	18.492	12.676	12.676	0.000	0.000	0.000	0.000
44	A	77	VAL	0	-0.037	-0.012	13.904	-0.282	-0.282	0.000	0.000	0.000	0.000
45	A	78	THR	0	-0.015	0.024	12.363	0.345	0.345	0.000	0.000	0.000	0.000
46	A	79	GLY	0	0.012	-0.009	8.831	-0.224	-0.224	0.000	0.000	0.000	0.000
47	A	80	PRO	0	-0.013	0.003	4.384	0.871	0.968	-0.001	-0.006	-0.089	0.000
48	A	81	ALA	0	0.020	0.018	7.223	1.126	1.126	0.000	0.000	0.000	0.000
49	A	82	ARG	1	0.801	0.890	4.614	35.632	35.738	-0.001	-0.001	-0.104	0.000
50	A	83	THR	0	-0.036	-0.034	10.075	1.872	1.872	0.000	0.000	0.000	0.000
51	A	84	LEU	0	0.026	0.013	12.812	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	85	GLN	0	-0.005	-0.006	15.904	0.709	0.709	0.000	0.000	0.000	0.000
53	A	86	PHE	0	-0.005	-0.014	18.746	0.043	0.043	0.000	0.000	0.000	0.000
54	A	87	MET	0	-0.003	0.012	21.817	0.180	0.180	0.000	0.000	0.000	0.000
55	A	88	PRO	0	0.038	-0.002	24.869	0.145	0.145	0.000	0.000	0.000	0.000
56	A	89	GLN	0	-0.083	-0.044	28.312	-0.366	-0.366	0.000	0.000	0.000	0.000
57	A	90	ARG	1	0.901	0.951	29.539	10.165	10.165	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.901	-0.942	31.114	-9.236	-9.236	0.000	0.000	0.000	0.000
59	A	92	ASP	-1	-0.900	-0.935	31.372	-9.142	-9.142	0.000	0.000	0.000	0.000
60	A	93	VAL	0	-0.116	-0.070	27.688	0.216	0.216	0.000	0.000	0.000	0.000
61	A	105	SER	0	0.045	0.005	22.598	0.035	0.035	0.000	0.000	0.000	0.000
62	A	106	THR	0	-0.019	-0.022	19.188	-0.257	-0.257	0.000	0.000	0.000	0.000
63	A	107	ALA	0	0.029	0.034	17.620	-0.650	-0.650	0.000	0.000	0.000	0.000
64	A	108	LEU	0	0.046	0.010	16.278	-0.955	-0.955	0.000	0.000	0.000	0.000
65	A	109	TRP	0	-0.011	-0.026	16.661	-0.329	-0.329	0.000	0.000	0.000	0.000
66	A	110	ALA	0	-0.023	0.000	13.225	-0.343	-0.343	0.000	0.000	0.000	0.000
67	A	111	VAL	0	0.056	0.041	11.958	-1.471	-1.471	0.000	0.000	0.000	0.000
68	A	112	LEU	0	0.006	0.009	11.899	-1.349	-1.349	0.000	0.000	0.000	0.000
69	A	113	GLU	-1	-0.918	-0.951	12.492	-18.225	-18.225	0.000	0.000	0.000	0.000
70	A	114	GLU	-1	-0.880	-0.915	7.247	-36.423	-36.423	0.000	0.000	0.000	0.000
71	A	115	VAL	0	-0.055	-0.015	8.048	-2.895	-2.895	0.000	0.000	0.000	0.000
72	A	116	GLN	0	-0.037	-0.031	1.964	-10.282	-14.463	12.951	-5.094	-3.676	-0.004
73	A	117	PRO	0	-0.046	-0.031	7.005	0.503	0.503	0.000	0.000	0.000	0.000
74	A	118	GLY	0	0.000	0.001	7.664	-1.026	-1.026	0.000	0.000	0.000	0.000
75	A	119	ASP	-1	-0.821	-0.907	6.012	-34.320	-34.320	0.000	0.000	0.000	0.000
76	A	120	VAL	0	-0.012	-0.003	8.463	2.380	2.380	0.000	0.000	0.000	0.000
77	A	121	LEU	0	-0.036	0.006	10.991	-1.197	-1.197	0.000	0.000	0.000	0.000
78	A	122	VAL	0	0.023	0.011	13.297	1.357	1.357	0.000	0.000	0.000	0.000
79	A	123	VAL	0	0.008	-0.005	15.462	-0.508	-0.508	0.000	0.000	0.000	0.000
80	A	124	GLN	0	0.026	0.018	18.312	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	125	ALA	0	0.030	-0.005	20.702	0.023	0.023	0.000	0.000	0.000	0.000
82	A	126	TYR	0	-0.036	-0.036	23.512	0.498	0.498	0.000	0.000	0.000	0.000
83	A	127	GLY	0	0.030	0.013	26.001	0.406	0.406	0.000	0.000	0.000	0.000
84	A	128	SER	0	-0.046	-0.038	27.811	0.509	0.509	0.000	0.000	0.000	0.000
85	A	129	ALA	0	-0.052	-0.042	29.526	-0.151	-0.151	0.000	0.000	0.000	0.000
86	A	130	PHE	0	0.007	-0.005	31.408	0.316	0.316	0.000	0.000	0.000	0.000
87	A	131	THR	0	0.023	0.027	27.407	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	132	GLY	0	-0.004	0.004	27.351	-0.107	-0.107	0.000	0.000	0.000	0.000
89	A	133	CYS	0	-0.078	-0.036	21.849	-0.159	-0.159	0.000	0.000	0.000	0.000
90	A	134	LEU	0	0.024	0.005	18.505	-0.388	-0.388	0.000	0.000	0.000	0.000
91	A	135	GLY	0	0.020	0.006	23.112	0.492	0.492	0.000	0.000	0.000	0.000
92	A	136	ASP	-1	-0.836	-0.937	24.319	-11.240	-11.240	0.000	0.000	0.000	0.000
93	A	137	MET	0	-0.028	-0.017	25.077	-0.135	-0.135	0.000	0.000	0.000	0.000
94	A	138	LEU	0	-0.024	-0.019	20.350	-0.276	-0.276	0.000	0.000	0.000	0.000
95	A	139	VAL	0	0.084	0.051	19.617	-0.790	-0.790	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.935	0.983	19.739	11.005	11.005	0.000	0.000	0.000	0.000
97	A	141	TYR	0	-0.110	-0.102	15.427	-0.302	-0.302	0.000	0.000	0.000	0.000
98	A	142	PHE	0	0.043	0.044	12.784	-0.827	-0.827	0.000	0.000	0.000	0.000
99	A	143	LYN	0	0.065	0.053	15.114	-0.696	-0.696	0.000	0.000	0.000	0.000
100	A	144	ARG	1	0.889	0.944	16.817	15.157	15.157	0.000	0.000	0.000	0.000
101	A	145	LYS	1	0.859	0.947	12.031	21.270	21.270	0.000	0.000	0.000	0.000
102	A	146	GLY	0	0.000	0.013	12.176	-1.418	-1.418	0.000	0.000	0.000	0.000
103	A	147	GLY	0	-0.003	-0.010	11.284	-1.479	-1.479	0.000	0.000	0.000	0.000
104	A	148	ALA	0	-0.020	-0.006	11.450	1.156	1.156	0.000	0.000	0.000	0.000
105	A	149	GLY	0	0.060	0.018	13.233	1.183	1.183	0.000	0.000	0.000	0.000
106	A	150	ILE	0	-0.043	-0.018	14.386	-0.982	-0.982	0.000	0.000	0.000	0.000
107	A	151	VAL	0	0.022	0.016	16.428	0.853	0.853	0.000	0.000	0.000	0.000
108	A	152	VAL	0	-0.007	-0.011	18.257	-0.573	-0.573	0.000	0.000	0.000	0.000
109	A	153	ASP	-1	-0.819	-0.901	21.042	-11.738	-11.738	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.039	0.018	23.247	0.249	0.249	0.000	0.000	0.000	0.000
111	A	155	ARG	1	0.909	1.017	25.615	9.766	9.766	0.000	0.000	0.000	0.000
112	A	156	ILE	0	0.051	0.023	22.321	-0.414	-0.414	0.000	0.000	0.000	0.000
113	A	157	ARG	1	0.842	0.921	26.156	10.772	10.772	0.000	0.000	0.000	0.000
114	A	158	ASP	-1	-0.877	-0.934	27.612	-10.146	-10.146	0.000	0.000	0.000	0.000
115	A	159	ALA	0	0.062	0.022	28.933	-0.182	-0.182	0.000	0.000	0.000	0.000
116	A	160	PRO	0	-0.019	-0.023	29.932	-0.080	-0.080	0.000	0.000	0.000	0.000
117	A	161	ARG	1	0.936	0.974	29.438	9.343	9.343	0.000	0.000	0.000	0.000
118	A	162	VAL	0	0.024	0.010	24.148	-0.146	-0.146	0.000	0.000	0.000	0.000
119	A	163	ARG	1	0.917	0.959	25.578	9.462	9.462	0.000	0.000	0.000	0.000
120	A	164	GLU	-1	-0.967	-0.960	27.244	-9.447	-9.447	0.000	0.000	0.000	0.000
121	A	165	LEU	0	-0.104	-0.059	23.312	-0.165	-0.165	0.000	0.000	0.000	0.000
122	A	166	GLY	0	0.020	-0.010	22.325	0.055	0.055	0.000	0.000	0.000	0.000
123	A	167	VAL	0	-0.055	-0.026	17.315	-0.450	-0.450	0.000	0.000	0.000	0.000
124	A	168	PRO	0	0.049	0.061	18.052	0.386	0.386	0.000	0.000	0.000	0.000
125	A	169	ILE	0	-0.027	-0.040	18.825	-0.788	-0.788	0.000	0.000	0.000	0.000
126	A	170	TRP	0	0.003	-0.007	18.338	0.335	0.335	0.000	0.000	0.000	0.000
127	A	171	CYS	0	-0.043	-0.011	21.694	-0.352	-0.352	0.000	0.000	0.000	0.000
128	A	172	THR	0	0.028	0.003	24.463	0.384	0.384	0.000	0.000	0.000	0.000
129	A	173	GLY	0	0.012	-0.020	27.779	0.464	0.464	0.000	0.000	0.000	0.000
130	A	174	THR	0	-0.065	-0.032	28.323	-0.250	-0.250	0.000	0.000	0.000	0.000
131	A	175	THR	0	-0.008	-0.002	29.948	0.282	0.282	0.000	0.000	0.000	0.000
132	A	176	PRO	0	0.028	0.006	31.449	-0.206	-0.206	0.000	0.000	0.000	0.000
133	A	177	HIS	0	-0.011	-0.009	31.810	0.136	0.136	0.000	0.000	0.000	0.000
134	A	178	TYR	0	-0.010	-0.008	28.335	-0.236	-0.236	0.000	0.000	0.000	0.000
135	A	179	ALA	0	0.011	0.004	24.791	0.150	0.150	0.000	0.000	0.000	0.000
136	A	180	SER	0	0.047	0.015	26.689	0.037	0.037	0.000	0.000	0.000	0.000
137	A	181	GLN	0	-0.032	0.002	28.328	0.110	0.110	0.000	0.000	0.000	0.000
138	A	182	SER	0	0.006	-0.025	31.124	0.433	0.433	0.000	0.000	0.000	0.000
139	A	183	GLU	-1	-0.799	-0.872	31.095	-10.040	-10.040	0.000	0.000	0.000	0.000
140	A	184	LEU	0	-0.044	0.000	26.142	-0.252	-0.252	0.000	0.000	0.000	0.000
141	A	185	PHE	0	0.012	-0.001	25.263	0.131	0.131	0.000	0.000	0.000	0.000
142	A	186	PRO	0	-0.040	-0.022	20.493	-0.188	-0.188	0.000	0.000	0.000	0.000
143	A	187	TRP	0	0.011	0.012	19.866	0.485	0.485	0.000	0.000	0.000	0.000
144	A	188	ALA	0	-0.022	-0.009	15.557	-0.366	-0.366	0.000	0.000	0.000	0.000
145	A	189	TYR	0	-0.086	-0.076	8.529	2.106	2.106	0.000	0.000	0.000	0.000
146	A	190	ASP	-1	-0.785	-0.894	8.492	-33.282	-33.282	0.000	0.000	0.000	0.000
147	A	191	VAL	0	-0.048	-0.007	10.701	-0.900	-0.900	0.000	0.000	0.000	0.000
148	A	192	PRO	0	0.009	0.003	13.022	0.075	0.075	0.000	0.000	0.000	0.000
149	A	193	VAL	0	-0.001	0.013	14.771	0.677	0.677	0.000	0.000	0.000	0.000
150	A	194	ALA	0	-0.047	-0.028	17.129	0.034	0.034	0.000	0.000	0.000	0.000
151	A	195	ALA	0	0.020	0.019	18.533	0.626	0.626	0.000	0.000	0.000	0.000
152	A	196	GLY	0	0.007	0.003	20.260	-0.240	-0.240	0.000	0.000	0.000	0.000
153	A	197	GLY	0	-0.020	-0.016	22.838	0.104	0.104	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.058	-0.032	17.413	0.297	0.297	0.000	0.000	0.000	0.000
155	A	199	LEU	0	0.005	0.010	15.768	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	200	THR	0	0.014	0.005	12.633	-0.282	-0.282	0.000	0.000	0.000	0.000
157	A	201	LEU	0	-0.006	-0.005	11.013	0.120	0.120	0.000	0.000	0.000	0.000
158	A	202	PRO	0	-0.004	-0.001	7.496	-0.165	-0.165	0.000	0.000	0.000	0.000
159	A	203	GLY	0	-0.019	-0.002	5.038	-2.308	-2.308	0.000	0.000	0.000	0.000
160	A	204	ASP	-1	-0.857	-0.932	5.875	-23.429	-23.429	0.000	0.000	0.000	0.000
161	A	205	LEU	0	-0.015	-0.015	7.987	-0.723	-0.723	0.000	0.000	0.000	0.000
162	A	206	VAL	0	-0.008	-0.002	10.501	1.432	1.432	0.000	0.000	0.000	0.000
163	A	207	VAL	0	0.015	0.001	13.647	-0.209	-0.209	0.000	0.000	0.000	0.000
164	A	208	ALA	0	-0.039	-0.021	16.062	0.798	0.798	0.000	0.000	0.000	0.000
165	A	209	ASP	-1	-0.709	-0.867	18.187	-12.052	-12.052	0.000	0.000	0.000	0.000
166	A	210	ASP	-1	-0.807	-0.915	21.659	-10.816	-10.816	0.000	0.000	0.000	0.000
167	A	211	ASP	-1	-0.933	-0.952	24.810	-10.207	-10.207	0.000	0.000	0.000	0.000
168	A	212	GLY	0	-0.038	-0.022	23.470	0.176	0.176	0.000	0.000	0.000	0.000
169	A	213	ALA	0	-0.011	-0.006	18.258	-0.332	-0.332	0.000	0.000	0.000	0.000
170	A	214	VAL	0	-0.001	-0.013	18.037	0.432	0.432	0.000	0.000	0.000	0.000
171	A	215	VAL	0	-0.035	-0.012	13.269	-0.633	-0.633	0.000	0.000	0.000	0.000
172	A	216	VAL	0	0.005	-0.006	13.430	0.744	0.744	0.000	0.000	0.000	0.000
173	A	217	PRO	0	0.011	0.006	11.503	-1.372	-1.372	0.000	0.000	0.000	0.000
174	A	218	VAL	0	0.010	-0.014	6.120	0.645	0.645	0.000	0.000	0.000	0.000
175	A	219	SER	0	-0.098	-0.027	9.485	0.535	0.535	0.000	0.000	0.000	0.000
176	A	220	LYS	1	0.829	0.889	12.407	15.342	15.342	0.000	0.000	0.000	0.000
177	A	221	ALA	0	0.043	0.030	11.470	0.742	0.742	0.000	0.000	0.000	0.000
178	A	222	GLN	0	0.023	0.001	13.509	0.197	0.197	0.000	0.000	0.000	0.000
179	A	223	GLU	-1	-0.819	-0.889	15.316	-14.005	-14.005	0.000	0.000	0.000	0.000
180	A	224	ILE	0	-0.012	-0.008	17.130	0.897	0.897	0.000	0.000	0.000	0.000
181	A	225	VAL	0	-0.027	-0.009	15.022	0.638	0.638	0.000	0.000	0.000	0.000
182	A	226	ASP	-1	-0.832	-0.924	18.181	-13.883	-13.883	0.000	0.000	0.000	0.000
183	A	227	SER	0	0.003	0.009	20.917	0.726	0.726	0.000	0.000	0.000	0.000
184	A	228	ALA	0	-0.011	-0.015	21.324	0.568	0.568	0.000	0.000	0.000	0.000
185	A	229	PHE	0	0.025	0.017	19.325	0.405	0.405	0.000	0.000	0.000	0.000
186	A	230	ASP	-1	-0.911	-0.949	24.180	-10.262	-10.262	0.000	0.000	0.000	0.000
187	A	231	HIS	0	-0.070	-0.033	26.153	0.286	0.286	0.000	0.000	0.000	0.000
188	A	232	GLU	-1	-0.795	-0.889	23.962	-11.054	-11.054	0.000	0.000	0.000	0.000
189	A	233	GLN	0	-0.011	0.006	27.322	0.351	0.351	0.000	0.000	0.000	0.000
190	A	234	TRP	0	0.001	-0.004	29.760	0.509	0.509	0.000	0.000	0.000	0.000
191	A	235	GLU	-1	-0.867	-0.924	30.585	-9.127	-9.127	0.000	0.000	0.000	0.000
192	A	236	GLU	-1	-0.827	-0.899	30.699	-8.796	-8.796	0.000	0.000	0.000	0.000
193	A	237	PHE	0	-0.029	-0.020	32.671	0.340	0.340	0.000	0.000	0.000	0.000
194	A	238	SER	0	-0.130	-0.082	35.449	0.254	0.254	0.000	0.000	0.000	0.000
195	A	239	ARG	1	0.850	0.901	29.054	9.465	9.465	0.000	0.000	0.000	0.000
196	A	240	MET	0	0.002	0.011	36.852	0.139	0.139	0.000	0.000	0.000	0.000
197	A	241	ARG	1	0.828	0.930	38.920	7.329	7.329	0.000	0.000	0.000	0.000
198	A	242	ILE	0	-0.016	0.005	40.080	0.153	0.153	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ARG)