FMO DATABASE

FMODB ID: 5J4RZ

Calculation Name: 5DBU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DBU

Chain ID: A

ChEMBL ID:

UniProt ID: D5AHU8

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2281326.265774
FMO2-HF: Nuclear repulsion	2202887.129519
FMO2-HF: Total energy	-78439.136255
FMO2-MP2: Total energy	-78664.906051

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:MET)

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

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.
-0.075	1.808	-0.003	-0.911	-0.97	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.026

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].
3	A	3	LEU	0	0.024	-0.003	3.621	-0.445	1.438	-0.003	-0.911	-0.970
4	A	4	ASN	0	0.071	0.054	6.332	0.080	0.080	0.000	0.000	0.000
5	A	5	LYS	1	0.800	0.902	8.315	0.371	0.371	0.000	0.000	0.000
6	A	6	TYR	0	-0.022	-0.020	5.619	-0.014	-0.014	0.000	0.000	0.000
7	A	7	ILE	0	0.018	0.014	10.851	0.060	0.060	0.000	0.000	0.000
8	A	8	ASP	-1	-0.720	-0.820	14.188	-0.088	-0.088	0.000	0.000	0.000
9	A	9	HIS	0	-0.017	-0.026	17.613	0.019	0.019	0.000	0.000	0.000
10	A	10	THR	0	-0.071	-0.046	20.032	0.001	0.001	0.000	0.000	0.000
11	A	11	ILE	0	0.002	0.003	23.142	0.004	0.004	0.000	0.000	0.000
12	A	12	LEU	0	-0.001	-0.009	25.878	-0.001	-0.001	0.000	0.000	0.000
13	A	13	LYS	1	0.838	0.935	29.316	0.002	0.002	0.000	0.000	0.000
14	A	14	PRO	0	0.038	0.029	32.380	-0.002	-0.002	0.000	0.000	0.000
15	A	15	GLU	-1	-0.833	-0.912	35.537	-0.003	-0.003	0.000	0.000	0.000
16	A	16	THR	0	-0.083	-0.053	30.800	0.000	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.031	-0.057	34.064	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.010	-0.011	33.426	0.000	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.799	-0.874	32.738	-0.016	-0.016	0.000	0.000	0.000
20	A	20	GLN	0	-0.045	-0.018	30.976	-0.001	-0.001	0.000	0.000	0.000
21	A	21	VAL	0	0.024	0.011	28.558	-0.002	-0.002	0.000	0.000	0.000
22	A	22	GLU	-1	-0.831	-0.914	27.862	-0.028	-0.028	0.000	0.000	0.000
23	A	23	LYS	1	0.832	0.909	26.795	0.017	0.017	0.000	0.000	0.000
24	A	24	ILE	0	-0.028	-0.015	23.527	-0.003	-0.003	0.000	0.000	0.000
25	A	25	LEU	0	0.001	-0.001	23.469	-0.008	-0.008	0.000	0.000	0.000
26	A	26	ALA	0	-0.039	-0.014	23.372	-0.008	-0.008	0.000	0.000	0.000
27	A	27	GLU	-1	-0.772	-0.867	21.716	-0.033	-0.033	0.000	0.000	0.000
28	A	28	ALA	0	-0.004	-0.008	19.301	-0.008	-0.008	0.000	0.000	0.000
29	A	29	LYS	1	0.874	0.927	18.506	0.041	0.041	0.000	0.000	0.000
30	A	30	GLU	-1	-0.953	-0.950	19.153	-0.048	-0.048	0.000	0.000	0.000
31	A	31	TYR	0	-0.110	-0.066	15.733	0.001	0.001	0.000	0.000	0.000
32	A	32	ASP	-1	-0.838	-0.920	13.098	-0.287	-0.287	0.000	0.000	0.000
33	A	33	PHE	0	-0.014	0.008	13.560	-0.041	-0.041	0.000	0.000	0.000
34	A	34	ALA	0	-0.019	-0.010	12.839	-0.024	-0.024	0.000	0.000	0.000
35	A	35	SER	0	-0.045	-0.036	14.244	0.012	0.012	0.000	0.000	0.000
36	A	36	VAL	0	0.047	0.035	18.026	0.007	0.007	0.000	0.000	0.000
37	A	37	CYS	0	-0.124	-0.059	21.409	0.004	0.004	0.000	0.000	0.000
38	A	38	VAL	0	0.070	0.030	23.402	0.004	0.004	0.000	0.000	0.000
39	A	39	ASN	0	0.033	0.016	27.125	0.002	0.002	0.000	0.000	0.000
40	A	40	PRO	0	0.089	0.036	30.178	-0.003	-0.003	0.000	0.000	0.000
41	A	41	THR	0	-0.028	-0.008	31.493	-0.001	-0.001	0.000	0.000	0.000
42	A	42	TRP	0	-0.016	-0.010	30.159	-0.001	-0.001	0.000	0.000	0.000
43	A	43	VAL	0	0.001	0.017	27.077	-0.003	-0.003	0.000	0.000	0.000
44	A	44	ALA	0	0.093	0.048	28.672	-0.004	-0.004	0.000	0.000	0.000
45	A	45	LEU	0	-0.021	-0.003	30.212	-0.002	-0.002	0.000	0.000	0.000
46	A	46	ALA	0	0.007	-0.013	25.738	-0.002	-0.002	0.000	0.000	0.000
47	A	47	ALA	0	0.032	0.012	25.745	-0.006	-0.006	0.000	0.000	0.000
48	A	48	GLU	-1	-0.830	-0.898	26.218	-0.042	-0.042	0.000	0.000	0.000
49	A	49	SER	0	-0.058	-0.034	26.881	0.001	0.001	0.000	0.000	0.000
50	A	50	LEU	0	-0.035	-0.017	21.523	-0.001	-0.001	0.000	0.000	0.000
51	A	51	LYS	1	0.829	0.946	22.075	0.030	0.030	0.000	0.000	0.000
52	A	52	ASP	-1	-0.960	-0.984	22.298	-0.058	-0.058	0.000	0.000	0.000
53	A	53	SER	0	-0.046	-0.041	19.071	-0.004	-0.004	0.000	0.000	0.000
54	A	54	ASP	-1	-0.839	-0.913	12.976	-0.297	-0.297	0.000	0.000	0.000
55	A	55	VAL	0	-0.053	-0.006	15.580	-0.026	-0.026	0.000	0.000	0.000
56	A	56	LYS	1	0.903	0.945	14.721	0.218	0.218	0.000	0.000	0.000
57	A	57	VAL	0	0.056	0.025	19.150	0.006	0.006	0.000	0.000	0.000
58	A	58	CYS	0	-0.039	0.010	20.448	0.007	0.007	0.000	0.000	0.000
59	A	59	THR	0	0.021	-0.018	22.571	0.004	0.004	0.000	0.000	0.000
60	A	60	VAL	0	-0.062	-0.029	25.233	0.002	0.002	0.000	0.000	0.000
61	A	61	ILE	0	0.002	-0.006	27.425	-0.001	-0.001	0.000	0.000	0.000
62	A	62	GLY	0	-0.005	-0.009	30.013	0.003	0.003	0.000	0.000	0.000
63	A	63	PHE	0	-0.010	0.021	27.531	0.003	0.003	0.000	0.000	0.000
64	A	64	PRO	0	-0.008	-0.019	31.101	-0.001	-0.001	0.000	0.000	0.000
65	A	65	LEU	0	0.039	-0.015	32.088	0.002	0.002	0.000	0.000	0.000
66	A	66	GLY	0	0.038	0.035	33.153	0.001	0.001	0.000	0.000	0.000
67	A	67	ALA	0	-0.041	-0.019	33.836	0.001	0.001	0.000	0.000	0.000
68	A	68	ASN	0	-0.003	0.001	35.790	0.000	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.026	0.001	37.496	0.001	0.001	0.000	0.000	0.000
70	A	70	PRO	0	0.113	0.049	35.904	-0.001	-0.001	0.000	0.000	0.000
71	A	71	ALA	0	-0.002	0.004	36.108	-0.001	-0.001	0.000	0.000	0.000
72	A	72	VAL	0	-0.016	-0.006	37.374	-0.001	-0.001	0.000	0.000	0.000
73	A	73	LYS	1	0.803	0.892	32.338	-0.011	-0.011	0.000	0.000	0.000
74	A	74	ALA	0	0.033	0.017	32.973	-0.002	-0.002	0.000	0.000	0.000
75	A	75	PHE	0	-0.034	-0.019	33.743	-0.002	-0.002	0.000	0.000	0.000
76	A	76	GLU	-1	-0.804	-0.908	32.738	-0.007	-0.007	0.000	0.000	0.000
77	A	77	THR	0	-0.015	-0.023	29.045	-0.002	-0.002	0.000	0.000	0.000
78	A	78	LYS	1	0.927	0.966	30.316	0.006	0.006	0.000	0.000	0.000
79	A	79	ASP	-1	-0.924	-0.955	32.638	-0.018	-0.018	0.000	0.000	0.000
80	A	80	ALA	0	0.015	0.009	28.946	-0.002	-0.002	0.000	0.000	0.000
81	A	81	ILE	0	-0.017	-0.015	26.659	-0.004	-0.004	0.000	0.000	0.000
82	A	82	SER	0	-0.114	-0.044	28.989	-0.003	-0.003	0.000	0.000	0.000
83	A	83	ASN	0	-0.049	-0.031	31.182	-0.001	-0.001	0.000	0.000	0.000
84	A	84	GLY	0	-0.002	-0.007	27.670	-0.001	-0.001	0.000	0.000	0.000
85	A	85	ALA	0	-0.062	-0.013	25.358	-0.006	-0.006	0.000	0.000	0.000
86	A	86	ASP	-1	-0.858	-0.928	20.443	-0.078	-0.078	0.000	0.000	0.000
87	A	87	GLU	-1	-0.813	-0.886	16.887	-0.085	-0.085	0.000	0.000	0.000
88	A	88	ILE	0	0.017	0.013	21.781	0.003	0.003	0.000	0.000	0.000
89	A	89	ASP	-1	-0.710	-0.847	21.699	-0.002	-0.002	0.000	0.000	0.000
90	A	90	MET	0	0.027	0.045	24.393	-0.001	-0.001	0.000	0.000	0.000
91	A	91	VAL	0	-0.033	-0.005	26.805	0.005	0.005	0.000	0.000	0.000
92	A	92	ILE	0	0.019	0.023	28.665	-0.002	-0.002	0.000	0.000	0.000
93	A	93	ASN	0	0.050	0.020	30.543	0.000	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.053	0.016	31.667	0.001	0.001	0.000	0.000	0.000
95	A	95	GLY	0	0.034	0.020	34.523	0.001	0.001	0.000	0.000	0.000
96	A	96	ALA	0	0.014	0.011	36.881	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.002	-0.013	31.621	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.785	0.885	35.272	-0.026	-0.026	0.000	0.000	0.000
99	A	99	THR	0	-0.101	-0.044	38.042	-0.001	-0.001	0.000	0.000	0.000
100	A	100	GLY	0	0.032	0.017	38.955	0.000	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.052	-0.020	39.223	0.000	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.050	-0.006	34.999	0.000	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.889	-0.928	35.606	0.016	0.016	0.000	0.000	0.000
104	A	104	LEU	0	-0.002	0.006	37.011	-0.001	-0.001	0.000	0.000	0.000
105	A	105	VAL	0	-0.039	-0.024	32.011	-0.001	-0.001	0.000	0.000	0.000
106	A	106	LEU	0	0.018	0.011	30.917	-0.001	-0.001	0.000	0.000	0.000
107	A	107	GLU	-1	-0.957	-0.984	32.746	0.007	0.007	0.000	0.000	0.000
108	A	108	ASP	-1	-0.861	-0.929	32.905	0.009	0.009	0.000	0.000	0.000
109	A	109	ILE	0	0.004	-0.008	27.457	-0.002	-0.002	0.000	0.000	0.000
110	A	110	LYS	1	0.955	0.990	29.685	-0.016	-0.016	0.000	0.000	0.000
111	A	111	ALA	0	-0.035	-0.001	31.344	-0.002	-0.002	0.000	0.000	0.000
112	A	112	VAL	0	-0.021	-0.015	27.709	-0.003	-0.003	0.000	0.000	0.000
113	A	113	VAL	0	0.021	0.005	25.877	-0.004	-0.004	0.000	0.000	0.000
114	A	114	ALA	0	-0.044	-0.014	28.225	-0.003	-0.003	0.000	0.000	0.000
115	A	115	ALA	0	-0.125	-0.079	31.147	-0.002	-0.002	0.000	0.000	0.000
116	A	116	SER	0	0.026	0.029	24.641	-0.004	-0.004	0.000	0.000	0.000
117	A	117	GLY	0	-0.005	0.000	26.820	-0.004	-0.004	0.000	0.000	0.000
118	A	118	ASP	-1	-0.957	-0.981	23.326	-0.044	-0.044	0.000	0.000	0.000
119	A	119	LYS	1	0.862	0.944	22.190	0.048	0.048	0.000	0.000	0.000
120	A	120	LEU	0	-0.009	0.009	16.043	0.008	0.008	0.000	0.000	0.000
121	A	121	VAL	0	0.014	-0.008	20.455	0.000	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.739	0.845	17.738	0.038	0.038	0.000	0.000	0.000
123	A	123	VAL	0	0.030	0.016	21.729	-0.005	-0.005	0.000	0.000	0.000
124	A	124	ILE	0	-0.038	-0.022	23.636	0.008	0.008	0.000	0.000	0.000
125	A	125	ILE	0	0.014	-0.017	24.832	-0.003	-0.003	0.000	0.000	0.000
126	A	126	GLU	-1	-0.799	-0.883	26.398	0.020	0.020	0.000	0.000	0.000
127	A	127	ALA	0	0.039	0.003	25.751	-0.002	-0.002	0.000	0.000	0.000
128	A	128	CYS	0	-0.036	0.013	27.757	0.000	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.025	-0.004	30.104	-0.002	-0.002	0.000	0.000	0.000
130	A	130	LEU	0	-0.075	-0.029	29.016	-0.002	-0.002	0.000	0.000	0.000
131	A	131	THR	0	0.026	-0.022	32.215	0.002	0.002	0.000	0.000	0.000
132	A	132	ASP	-1	-0.831	-0.927	29.091	0.054	0.054	0.000	0.000	0.000
133	A	133	ASP	-1	-0.883	-0.944	29.498	0.044	0.044	0.000	0.000	0.000
134	A	134	GLU	-1	-0.776	-0.850	31.297	0.029	0.029	0.000	0.000	0.000
135	A	135	LYS	1	0.788	0.892	26.409	-0.054	-0.054	0.000	0.000	0.000
136	A	136	VAL	0	0.007	0.008	26.539	0.003	0.003	0.000	0.000	0.000
137	A	137	LYS	1	0.958	0.988	27.547	-0.031	-0.031	0.000	0.000	0.000
138	A	138	ALA	0	0.040	0.014	27.806	-0.002	-0.002	0.000	0.000	0.000
139	A	139	CYS	0	-0.054	-0.015	23.323	0.001	0.001	0.000	0.000	0.000
140	A	140	GLN	0	0.016	-0.005	25.017	-0.005	-0.005	0.000	0.000	0.000
141	A	141	LEU	0	-0.026	-0.008	26.931	-0.003	-0.003	0.000	0.000	0.000
142	A	142	SER	0	-0.006	-0.027	24.620	-0.005	-0.005	0.000	0.000	0.000
143	A	143	GLN	0	-0.030	-0.028	20.912	-0.006	-0.006	0.000	0.000	0.000
144	A	144	GLU	-1	-0.966	-0.972	24.581	0.024	0.024	0.000	0.000	0.000
145	A	145	ALA	0	-0.086	-0.063	27.879	-0.003	-0.003	0.000	0.000	0.000
146	A	146	GLY	0	0.007	0.017	24.747	-0.004	-0.004	0.000	0.000	0.000
147	A	147	ALA	0	-0.001	0.009	23.279	-0.006	-0.006	0.000	0.000	0.000
148	A	148	ASP	-1	-0.798	-0.892	18.176	0.005	0.005	0.000	0.000	0.000
149	A	149	TYR	0	-0.048	-0.056	12.664	0.002	0.002	0.000	0.000	0.000
150	A	150	VAL	0	0.009	0.031	18.942	-0.008	-0.008	0.000	0.000	0.000
151	A	151	LYS	1	0.818	0.888	19.435	0.003	0.003	0.000	0.000	0.000
152	A	152	THR	0	0.046	0.005	20.418	-0.003	-0.003	0.000	0.000	0.000
153	A	153	SER	0	-0.045	-0.014	23.053	0.000	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.005	-0.028	24.825	-0.003	-0.003	0.000	0.000	0.000
155	A	155	GLY	0	-0.030	-0.024	26.800	-0.003	-0.003	0.000	0.000	0.000
156	A	156	PHE	0	-0.053	-0.024	27.417	-0.002	-0.002	0.000	0.000	0.000
157	A	157	SER	0	0.011	0.018	30.413	-0.001	-0.001	0.000	0.000	0.000
158	A	158	THR	0	-0.026	-0.019	31.552	0.001	0.001	0.000	0.000	0.000
159	A	159	GLY	0	0.025	0.007	29.098	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.035	-0.018	25.014	-0.002	-0.002	0.000	0.000	0.000
161	A	161	ALA	0	-0.056	-0.014	20.332	0.002	0.002	0.000	0.000	0.000
162	A	162	THR	0	0.036	-0.007	22.433	0.001	0.001	0.000	0.000	0.000
163	A	163	VAL	0	0.077	0.016	18.117	0.005	0.005	0.000	0.000	0.000
164	A	164	ALA	0	0.003	0.005	20.183	0.012	0.012	0.000	0.000	0.000
165	A	165	ASP	-1	-0.770	-0.851	22.759	0.068	0.068	0.000	0.000	0.000
166	A	166	VAL	0	-0.011	-0.006	16.313	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.032	0.019	18.309	0.013	0.013	0.000	0.000	0.000
168	A	168	LEU	0	-0.051	-0.017	19.359	0.004	0.004	0.000	0.000	0.000
169	A	169	MET	0	0.010	0.008	20.326	-0.006	-0.006	0.000	0.000	0.000
170	A	170	ARG	1	0.797	0.879	13.060	-0.269	-0.269	0.000	0.000	0.000
171	A	171	LYS	1	0.909	0.950	18.170	-0.087	-0.087	0.000	0.000	0.000
172	A	172	THR	0	-0.101	-0.057	19.834	-0.011	-0.011	0.000	0.000	0.000
173	A	173	VAL	0	-0.015	-0.004	18.333	-0.008	-0.008	0.000	0.000	0.000
174	A	174	GLY	0	0.043	0.045	17.964	-0.008	-0.008	0.000	0.000	0.000
175	A	175	PRO	0	-0.056	-0.030	12.634	0.014	0.014	0.000	0.000	0.000
176	A	176	ASP	-1	-0.894	-0.953	13.117	0.204	0.204	0.000	0.000	0.000
177	A	177	MET	0	-0.014	0.030	15.178	-0.030	-0.030	0.000	0.000	0.000
178	A	178	GLY	0	-0.028	-0.009	14.303	0.041	0.041	0.000	0.000	0.000
179	A	179	VAL	0	0.021	-0.001	14.583	-0.017	-0.017	0.000	0.000	0.000
180	A	180	LYS	1	0.752	0.871	15.041	0.028	0.028	0.000	0.000	0.000
181	A	181	ALA	0	0.026	0.017	16.303	-0.007	-0.007	0.000	0.000	0.000
182	A	182	SER	0	-0.012	-0.024	18.043	-0.015	-0.015	0.000	0.000	0.000
183	A	183	GLY	0	0.012	-0.009	20.743	-0.007	-0.007	0.000	0.000	0.000
184	A	184	GLY	0	-0.026	-0.016	22.172	0.006	0.006	0.000	0.000	0.000
185	A	185	ALA	0	0.034	0.046	18.114	0.002	0.002	0.000	0.000	0.000
186	A	186	ARG	1	0.835	0.905	20.022	-0.022	-0.022	0.000	0.000	0.000
187	A	187	SER	0	0.028	-0.008	19.217	-0.011	-0.011	0.000	0.000	0.000
188	A	188	TYR	0	0.013	0.004	10.019	0.013	0.013	0.000	0.000	0.000
189	A	189	GLU	-1	-0.811	-0.898	14.408	0.069	0.069	0.000	0.000	0.000
190	A	190	ASP	-1	-0.806	-0.902	16.062	0.073	0.073	0.000	0.000	0.000
191	A	191	ALA	0	-0.024	-0.014	12.947	0.017	0.017	0.000	0.000	0.000
192	A	192	ILE	0	0.007	0.000	10.377	0.040	0.040	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	0.015	12.093	0.053	0.053	0.000	0.000	0.000
194	A	194	PHE	0	-0.020	-0.036	14.744	0.011	0.011	0.000	0.000	0.000
195	A	195	ILE	0	-0.023	-0.013	7.808	0.013	0.013	0.000	0.000	0.000
196	A	196	GLU	-1	-0.954	-0.977	10.364	0.507	0.507	0.000	0.000	0.000
197	A	197	ALA	0	-0.074	-0.018	12.080	-0.027	-0.027	0.000	0.000	0.000
198	A	198	GLY	0	0.008	0.004	12.866	-0.026	-0.026	0.000	0.000	0.000
199	A	199	ALA	0	-0.023	0.006	13.146	-0.009	-0.009	0.000	0.000	0.000
200	A	200	SER	0	0.018	0.009	10.047	0.057	0.057	0.000	0.000	0.000
201	A	201	ARG	1	0.683	0.787	10.748	-0.008	-0.008	0.000	0.000	0.000
202	A	202	ILE	0	0.031	0.018	12.645	0.034	0.034	0.000	0.000	0.000
203	A	203	GLY	0	-0.010	0.007	15.459	-0.026	-0.026	0.000	0.000	0.000
204	A	204	ALA	0	-0.040	-0.035	18.625	0.012	0.012	0.000	0.000	0.000
205	A	205	SER	0	0.038	0.037	20.320	-0.008	-0.008	0.000	0.000	0.000
206	A	206	SER	0	-0.034	-0.038	20.326	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.053	0.024	17.177	0.004	0.004	0.000	0.000	0.000
208	A	208	VAL	0	-0.006	0.009	16.779	-0.005	-0.005	0.000	0.000	0.000
209	A	209	ALA	0	0.033	0.024	15.563	0.009	0.009	0.000	0.000	0.000
210	A	210	ILE	0	-0.052	-0.010	14.085	-0.002	-0.002	0.000	0.000	0.000
211	A	211	MET	0	-0.018	-0.019	11.768	-0.009	-0.009	0.000	0.000	0.000

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