FMO DATABASE

FMODB ID: 94RR2

Calculation Name: 5DMX-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5DMX

Chain ID: E

ChEMBL ID:

UniProt ID: B2I1J3

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2156184.177874
FMO2-HF: Nuclear repulsion	2080116.496646
FMO2-HF: Total energy	-76067.681228
FMO2-MP2: Total energy	-76291.15039

3D Structure Molmil

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(E:4:ALA)

Summations of interaction energy for fragment #1(E:4: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.
-12.23	-6.636	2.639	-3.131	-5.102	-0.011

Interaction energy analysis for fragmet #1(E:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.014

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	E	6	LYS	1	0.898	0.964	2.408	-4.887	-2.870	1.144	-1.337	-1.824	0.002
4	E	7	PHE	0	0.024	0.008	2.435	-1.135	-0.182	0.534	-0.351	-1.136	0.001
5	E	8	GLY	0	0.050	0.040	5.499	0.018	0.018	0.000	0.000	0.000	0.000
6	E	9	LYS	1	0.896	0.961	6.905	0.059	0.059	0.000	0.000	0.000	0.000
7	E	10	VAL	0	0.005	0.005	6.665	0.150	0.150	0.000	0.000	0.000	0.000
8	E	11	ALA	0	0.019	0.017	9.606	-0.058	-0.058	0.000	0.000	0.000	0.000
9	E	12	VAL	0	0.002	-0.010	11.508	0.029	0.029	0.000	0.000	0.000	0.000
10	E	13	LEU	0	-0.018	-0.009	13.801	0.025	0.025	0.000	0.000	0.000	0.000
11	E	14	LEU	0	-0.029	-0.014	17.270	0.006	0.006	0.000	0.000	0.000	0.000
12	E	15	GLY	0	0.047	0.020	19.656	0.009	0.009	0.000	0.000	0.000	0.000
13	E	16	GLY	0	-0.001	-0.006	23.326	0.015	0.015	0.000	0.000	0.000	0.000
14	E	17	LYS	1	0.927	0.954	25.224	0.098	0.098	0.000	0.000	0.000	0.000
15	E	18	SER	0	-0.123	-0.067	27.586	0.008	0.008	0.000	0.000	0.000	0.000
16	E	19	ALA	0	0.037	0.003	29.978	-0.004	-0.004	0.000	0.000	0.000	0.000
17	E	20	GLU	-1	-0.933	-0.966	27.177	-0.118	-0.118	0.000	0.000	0.000	0.000
18	E	21	ARG	1	0.861	0.926	25.730	0.163	0.163	0.000	0.000	0.000	0.000
19	E	22	ALA	0	0.018	-0.004	25.319	-0.015	-0.015	0.000	0.000	0.000	0.000
20	E	23	VAL	0	0.037	0.018	24.374	-0.012	-0.012	0.000	0.000	0.000	0.000
21	E	24	SER	0	-0.009	-0.009	21.432	-0.017	-0.017	0.000	0.000	0.000	0.000
22	E	25	LEU	0	-0.001	0.001	20.732	-0.025	-0.025	0.000	0.000	0.000	0.000
23	E	26	ASP	-1	-0.901	-0.939	20.537	-0.255	-0.255	0.000	0.000	0.000	0.000
24	E	27	SER	0	-0.074	-0.056	19.135	-0.028	-0.028	0.000	0.000	0.000	0.000
25	E	28	GLY	0	0.029	-0.005	16.651	-0.033	-0.033	0.000	0.000	0.000	0.000
26	E	29	GLN	0	-0.020	-0.013	15.499	-0.064	-0.064	0.000	0.000	0.000	0.000
27	E	30	ALA	0	-0.018	0.008	15.644	-0.053	-0.053	0.000	0.000	0.000	0.000
28	E	31	VAL	0	-0.001	-0.009	11.824	-0.062	-0.062	0.000	0.000	0.000	0.000
29	E	32	LEU	0	-0.007	-0.002	11.192	-0.126	-0.126	0.000	0.000	0.000	0.000
30	E	33	ASP	-1	-0.885	-0.946	10.906	-0.725	-0.725	0.000	0.000	0.000	0.000
31	E	34	ALA	0	-0.041	-0.024	10.972	-0.119	-0.119	0.000	0.000	0.000	0.000
32	E	35	LEU	0	-0.030	-0.016	6.514	-0.186	-0.186	0.000	0.000	0.000	0.000
33	E	36	LEU	0	-0.001	0.003	6.179	-0.574	-0.574	0.000	0.000	0.000	0.000
34	E	37	ARG	1	0.853	0.930	7.282	0.485	0.485	0.000	0.000	0.000	0.000
35	E	38	SER	0	-0.069	-0.026	4.837	0.162	0.162	0.000	0.000	0.000	0.000
36	E	39	GLY	0	-0.038	-0.012	3.143	-2.642	-1.401	0.148	-0.577	-0.812	-0.005
37	E	40	VAL	0	-0.027	-0.009	2.661	-3.305	-2.022	0.796	-0.900	-1.179	-0.009
38	E	41	GLN	0	-0.024	-0.019	3.670	0.934	1.034	0.017	0.034	-0.151	0.000
39	E	42	ALA	0	-0.001	0.003	6.901	0.336	0.336	0.000	0.000	0.000	0.000
40	E	43	GLU	-1	-0.833	-0.912	9.043	-0.488	-0.488	0.000	0.000	0.000	0.000
41	E	44	ALA	0	0.000	0.010	12.843	0.033	0.033	0.000	0.000	0.000	0.000
42	E	45	PHE	0	-0.018	-0.011	15.861	0.025	0.025	0.000	0.000	0.000	0.000
43	E	46	ASP	-1	-0.695	-0.845	18.187	-0.193	-0.193	0.000	0.000	0.000	0.000
44	E	47	PRO	0	-0.033	-0.026	21.193	0.016	0.016	0.000	0.000	0.000	0.000
45	E	48	GLN	0	-0.159	-0.065	23.659	0.024	0.024	0.000	0.000	0.000	0.000
46	E	49	ASP	-1	-0.892	-0.939	24.570	-0.169	-0.169	0.000	0.000	0.000	0.000
47	E	50	ARG	1	0.835	0.908	17.681	0.272	0.272	0.000	0.000	0.000	0.000
48	E	51	SER	0	0.020	-0.003	24.273	0.006	0.006	0.000	0.000	0.000	0.000
49	E	52	VAL	0	0.057	0.005	22.673	-0.010	-0.010	0.000	0.000	0.000	0.000
50	E	53	THR	0	0.013	0.017	22.512	-0.002	-0.002	0.000	0.000	0.000	0.000
51	E	54	GLU	-1	-0.900	-0.941	21.046	-0.171	-0.171	0.000	0.000	0.000	0.000
52	E	55	LEU	0	-0.005	-0.012	17.257	-0.021	-0.021	0.000	0.000	0.000	0.000
53	E	56	VAL	0	0.006	0.006	17.580	-0.010	-0.010	0.000	0.000	0.000	0.000
54	E	57	ASN	0	-0.110	-0.046	17.265	0.026	0.026	0.000	0.000	0.000	0.000
55	E	58	TYR	0	-0.095	-0.049	12.384	-0.012	-0.012	0.000	0.000	0.000	0.000
56	E	59	ASP	-1	-0.817	-0.910	10.446	-0.116	-0.116	0.000	0.000	0.000	0.000
57	E	60	ARG	1	0.805	0.885	7.753	0.065	0.065	0.000	0.000	0.000	0.000
58	E	61	ALA	0	0.001	0.000	12.103	-0.078	-0.078	0.000	0.000	0.000	0.000
59	E	62	PHE	0	0.008	-0.001	10.141	0.046	0.046	0.000	0.000	0.000	0.000
60	E	63	ILE	0	-0.038	-0.013	13.111	-0.018	-0.018	0.000	0.000	0.000	0.000
61	E	64	VAL	0	0.005	-0.004	16.415	0.009	0.009	0.000	0.000	0.000	0.000
62	E	65	LEU	0	-0.013	0.035	18.348	0.002	0.002	0.000	0.000	0.000	0.000
63	E	66	HIS	0	0.040	0.023	21.278	-0.003	-0.003	0.000	0.000	0.000	0.000
64	E	67	GLY	0	0.096	0.063	24.710	0.001	0.001	0.000	0.000	0.000	0.000
65	E	68	ARG	1	0.931	0.948	27.397	0.087	0.087	0.000	0.000	0.000	0.000
66	E	69	GLY	0	-0.080	-0.040	26.999	-0.009	-0.009	0.000	0.000	0.000	0.000
67	E	70	GLY	0	0.022	0.007	23.477	-0.002	-0.002	0.000	0.000	0.000	0.000
68	E	71	GLU	-1	-0.791	-0.911	23.590	-0.106	-0.106	0.000	0.000	0.000	0.000
69	E	72	ASP	-1	-0.828	-0.940	25.678	-0.070	-0.070	0.000	0.000	0.000	0.000
70	E	73	GLY	0	0.037	0.017	26.052	0.009	0.009	0.000	0.000	0.000	0.000
71	E	74	GLN	0	-0.039	-0.018	26.356	-0.002	-0.002	0.000	0.000	0.000	0.000
72	E	75	ILE	0	0.005	0.003	21.039	0.004	0.004	0.000	0.000	0.000	0.000
73	E	76	GLN	0	0.033	0.017	21.473	0.000	0.000	0.000	0.000	0.000	0.000
74	E	77	GLY	0	0.024	0.017	22.815	0.011	0.011	0.000	0.000	0.000	0.000
75	E	78	VAL	0	-0.055	-0.032	22.446	0.007	0.007	0.000	0.000	0.000	0.000
76	E	79	LEU	0	-0.008	-0.009	17.666	-0.001	-0.001	0.000	0.000	0.000	0.000
77	E	80	GLU	-1	-0.845	-0.914	20.712	0.017	0.017	0.000	0.000	0.000	0.000
78	E	81	TRP	0	-0.073	-0.035	22.780	0.011	0.011	0.000	0.000	0.000	0.000
79	E	82	LEU	0	-0.069	-0.039	20.733	0.004	0.004	0.000	0.000	0.000	0.000
80	E	83	ASN	0	-0.067	-0.019	20.227	0.013	0.013	0.000	0.000	0.000	0.000
81	E	84	ILE	0	-0.005	0.021	15.034	0.012	0.012	0.000	0.000	0.000	0.000
82	E	85	PRO	0	0.036	0.023	13.173	-0.012	-0.012	0.000	0.000	0.000	0.000
83	E	86	TYR	0	-0.056	-0.071	14.319	-0.057	-0.057	0.000	0.000	0.000	0.000
84	E	87	THR	0	0.012	0.021	12.693	0.010	0.010	0.000	0.000	0.000	0.000
85	E	88	GLY	0	-0.027	-0.015	15.277	-0.007	-0.007	0.000	0.000	0.000	0.000
86	E	89	THR	0	0.010	0.021	18.435	0.023	0.023	0.000	0.000	0.000	0.000
87	E	90	GLY	0	0.162	0.089	21.958	-0.009	-0.009	0.000	0.000	0.000	0.000
88	E	91	VAL	0	0.007	0.011	23.347	-0.009	-0.009	0.000	0.000	0.000	0.000
89	E	92	GLN	0	-0.008	-0.007	26.384	-0.002	-0.002	0.000	0.000	0.000	0.000
90	E	93	GLY	0	0.081	0.027	27.079	-0.003	-0.003	0.000	0.000	0.000	0.000
91	E	94	SER	0	-0.048	-0.056	24.704	-0.008	-0.008	0.000	0.000	0.000	0.000
92	E	95	ALA	0	-0.018	0.002	26.936	-0.004	-0.004	0.000	0.000	0.000	0.000
93	E	96	ILE	0	-0.107	-0.033	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000
94	E	97	GLY	0	0.054	0.004	29.290	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	98	MET	0	-0.024	0.016	29.504	-0.006	-0.006	0.000	0.000	0.000	0.000
96	E	99	ASP	-1	-0.869	-0.949	31.260	-0.038	-0.038	0.000	0.000	0.000	0.000
97	E	100	LYS	1	1.017	0.995	34.957	0.059	0.059	0.000	0.000	0.000	0.000
98	E	101	VAL	0	-0.083	-0.015	36.725	0.004	0.004	0.000	0.000	0.000	0.000
99	E	102	LYS	1	0.952	0.992	36.165	0.029	0.029	0.000	0.000	0.000	0.000
100	E	103	THR	0	-0.009	0.001	32.637	0.002	0.002	0.000	0.000	0.000	0.000
101	E	104	LYS	1	0.946	0.965	35.536	0.037	0.037	0.000	0.000	0.000	0.000
102	E	105	GLN	0	-0.018	-0.014	38.931	0.003	0.003	0.000	0.000	0.000	0.000
103	E	106	ILE	0	0.014	0.013	33.917	0.003	0.003	0.000	0.000	0.000	0.000
104	E	107	TRP	0	-0.028	-0.004	32.322	0.002	0.002	0.000	0.000	0.000	0.000
105	E	108	GLN	0	-0.019	-0.020	37.925	0.003	0.003	0.000	0.000	0.000	0.000
106	E	109	GLY	0	-0.015	-0.012	40.930	0.002	0.002	0.000	0.000	0.000	0.000
107	E	110	SER	0	-0.039	-0.016	37.098	0.004	0.004	0.000	0.000	0.000	0.000
108	E	111	ASP	-1	-0.974	-0.981	39.195	0.006	0.006	0.000	0.000	0.000	0.000
109	E	112	LEU	0	-0.060	-0.028	35.212	0.000	0.000	0.000	0.000	0.000	0.000
110	E	113	PRO	0	-0.031	0.001	38.695	-0.002	-0.002	0.000	0.000	0.000	0.000
111	E	114	THR	0	0.025	-0.015	39.514	-0.004	-0.004	0.000	0.000	0.000	0.000
112	E	115	ALA	0	-0.021	-0.007	41.536	0.002	0.002	0.000	0.000	0.000	0.000
113	E	116	PRO	0	0.003	-0.004	43.969	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	117	TYR	0	-0.005	0.013	43.762	-0.002	-0.002	0.000	0.000	0.000	0.000
115	E	184	PHE	0	-0.031	-0.036	33.379	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	185	THR	0	-0.058	-0.008	28.654	-0.004	-0.004	0.000	0.000	0.000	0.000
117	E	186	ILE	0	0.052	0.029	27.356	-0.003	-0.003	0.000	0.000	0.000	0.000
118	E	187	SER	0	-0.023	-0.014	22.928	-0.005	-0.005	0.000	0.000	0.000	0.000
119	E	188	PHE	0	-0.008	-0.021	22.528	0.009	0.009	0.000	0.000	0.000	0.000
120	E	189	LEU	0	0.066	0.020	14.754	-0.021	-0.021	0.000	0.000	0.000	0.000
121	E	190	ASN	0	0.010	0.004	15.507	0.024	0.024	0.000	0.000	0.000	0.000
122	E	191	GLY	0	0.037	0.024	18.152	0.019	0.019	0.000	0.000	0.000	0.000
123	E	192	GLN	0	-0.054	-0.021	20.219	-0.001	-0.001	0.000	0.000	0.000	0.000
124	E	193	PRO	0	-0.056	-0.020	22.563	-0.014	-0.014	0.000	0.000	0.000	0.000
125	E	194	LEU	0	-0.028	-0.014	21.104	0.003	0.003	0.000	0.000	0.000	0.000
126	E	195	PRO	0	0.032	0.022	23.864	0.001	0.001	0.000	0.000	0.000	0.000
127	E	196	VAL	0	-0.008	0.012	27.037	-0.009	-0.009	0.000	0.000	0.000	0.000
128	E	197	ILE	0	-0.054	-0.016	26.062	-0.003	-0.003	0.000	0.000	0.000	0.000
129	E	198	ARG	1	0.930	0.965	30.494	0.056	0.056	0.000	0.000	0.000	0.000
130	E	199	LEU	0	-0.004	-0.015	31.114	-0.006	-0.006	0.000	0.000	0.000	0.000
131	E	200	GLN	0	0.009	0.015	34.748	0.000	0.000	0.000	0.000	0.000	0.000
132	E	221	TYR	0	0.094	0.027	27.284	-0.002	-0.002	0.000	0.000	0.000	0.000
133	E	222	GLY	0	-0.085	-0.039	30.958	0.004	0.004	0.000	0.000	0.000	0.000
134	E	223	ILE	0	0.041	0.028	27.425	0.005	0.005	0.000	0.000	0.000	0.000
135	E	224	PRO	0	0.039	-0.001	31.228	-0.004	-0.004	0.000	0.000	0.000	0.000
136	E	225	CYS	0	0.066	0.063	32.315	0.000	0.000	0.000	0.000	0.000	0.000
137	E	226	GLY	0	0.046	0.063	34.626	0.002	0.002	0.000	0.000	0.000	0.000
138	E	227	LEU	0	-0.155	-0.139	36.274	0.003	0.003	0.000	0.000	0.000	0.000
139	E	228	SER	0	-0.053	-0.056	37.187	-0.003	-0.003	0.000	0.000	0.000	0.000
140	E	229	GLU	-1	-0.880	-0.938	33.385	0.000	0.000	0.000	0.000	0.000	0.000
141	E	230	THR	0	-0.011	-0.045	34.663	0.000	0.000	0.000	0.000	0.000	0.000
142	E	231	GLU	-1	-0.881	-0.889	36.995	-0.010	-0.010	0.000	0.000	0.000	0.000
143	E	232	GLU	-1	-0.826	-0.907	30.040	-0.036	-0.036	0.000	0.000	0.000	0.000
144	E	233	LYS	1	0.963	0.959	29.877	-0.012	-0.012	0.000	0.000	0.000	0.000
145	E	234	LYS	1	0.953	0.978	33.380	0.005	0.005	0.000	0.000	0.000	0.000
146	E	235	LEU	0	0.002	0.006	33.425	0.001	0.001	0.000	0.000	0.000	0.000
147	E	236	GLN	0	0.002	-0.008	28.437	-0.008	-0.008	0.000	0.000	0.000	0.000
148	E	237	ALA	0	0.012	0.007	30.522	0.001	0.001	0.000	0.000	0.000	0.000
149	E	238	LEU	0	-0.009	0.000	32.388	0.002	0.002	0.000	0.000	0.000	0.000
150	E	239	CYS	0	-0.007	-0.003	30.236	-0.001	-0.001	0.000	0.000	0.000	0.000
151	E	240	LEU	0	0.010	0.011	26.432	-0.003	-0.003	0.000	0.000	0.000	0.000
152	E	241	ARG	1	0.953	0.989	29.434	-0.006	-0.006	0.000	0.000	0.000	0.000
153	E	242	ALA	0	0.016	0.005	32.137	0.001	0.001	0.000	0.000	0.000	0.000
154	E	243	PHE	0	-0.001	0.052	22.854	-0.004	-0.004	0.000	0.000	0.000	0.000
155	E	244	GLN	0	0.039	-0.002	26.939	-0.003	-0.003	0.000	0.000	0.000	0.000
156	E	245	ALA	0	-0.049	-0.012	29.063	0.002	0.002	0.000	0.000	0.000	0.000
157	E	246	VAL	0	-0.040	-0.027	29.338	0.001	0.001	0.000	0.000	0.000	0.000
158	E	247	GLY	0	0.016	0.012	28.071	-0.003	-0.003	0.000	0.000	0.000	0.000
159	E	248	ALA	0	-0.068	-0.038	24.776	-0.003	-0.003	0.000	0.000	0.000	0.000
160	E	249	GLU	-1	-0.913	-0.951	20.055	0.048	0.048	0.000	0.000	0.000	0.000
161	E	250	GLY	0	0.079	-0.005	19.987	-0.009	-0.009	0.000	0.000	0.000	0.000
162	E	251	TRP	0	-0.061	-0.031	16.539	0.001	0.001	0.000	0.000	0.000	0.000
163	E	252	GLY	0	0.034	0.009	19.324	0.002	0.002	0.000	0.000	0.000	0.000
164	E	253	ARG	1	0.902	0.941	22.777	0.095	0.095	0.000	0.000	0.000	0.000
165	E	254	ILE	0	0.007	0.026	26.020	0.000	0.000	0.000	0.000	0.000	0.000
166	E	268	GLU	-1	-0.947	-0.984	32.193	-0.062	-0.062	0.000	0.000	0.000	0.000
167	E	269	VAL	0	-0.053	-0.026	27.721	0.002	0.002	0.000	0.000	0.000	0.000
168	E	270	ASN	0	-0.022	-0.001	25.722	0.003	0.003	0.000	0.000	0.000	0.000
169	E	271	THR	0	0.006	-0.005	23.369	0.000	0.000	0.000	0.000	0.000	0.000
170	E	272	VAL	0	0.013	0.018	19.057	-0.001	-0.001	0.000	0.000	0.000	0.000
171	E	273	PRO	0	-0.037	-0.007	20.174	0.001	0.001	0.000	0.000	0.000	0.000
172	E	274	GLY	0	-0.007	0.007	20.753	-0.017	-0.017	0.000	0.000	0.000	0.000
173	E	275	MET	0	-0.025	-0.027	15.163	0.016	0.016	0.000	0.000	0.000	0.000
174	E	276	THR	0	0.053	0.060	18.946	-0.025	-0.025	0.000	0.000	0.000	0.000
175	E	277	SER	0	0.064	0.003	21.696	0.001	0.001	0.000	0.000	0.000	0.000
176	E	278	HIS	0	-0.059	-0.026	22.795	0.001	0.001	0.000	0.000	0.000	0.000
177	E	279	SER	0	-0.008	-0.005	22.215	0.019	0.019	0.000	0.000	0.000	0.000
178	E	280	LEU	0	-0.027	-0.038	23.789	-0.004	-0.004	0.000	0.000	0.000	0.000
179	E	281	VAL	0	0.060	0.035	19.435	0.007	0.007	0.000	0.000	0.000	0.000
180	E	282	PRO	0	0.070	0.031	18.526	0.008	0.008	0.000	0.000	0.000	0.000
181	E	283	LYS	1	0.854	0.950	19.962	0.119	0.119	0.000	0.000	0.000	0.000
182	E	284	ALA	0	0.043	0.010	23.056	0.004	0.004	0.000	0.000	0.000	0.000
183	E	285	ALA	0	0.038	0.019	17.761	0.013	0.013	0.000	0.000	0.000	0.000
184	E	286	LYS	1	0.980	0.993	19.302	0.191	0.191	0.000	0.000	0.000	0.000
185	E	287	ALA	0	-0.099	-0.045	20.237	0.009	0.009	0.000	0.000	0.000	0.000
186	E	288	VAL	0	-0.028	-0.015	20.183	0.015	0.015	0.000	0.000	0.000	0.000
187	E	289	GLY	0	-0.020	-0.010	19.130	0.013	0.013	0.000	0.000	0.000	0.000
188	E	290	TYR	0	0.010	0.020	13.255	0.000	0.000	0.000	0.000	0.000	0.000
189	E	291	SER	0	-0.038	-0.018	12.632	-0.026	-0.026	0.000	0.000	0.000	0.000
190	E	292	PHE	0	0.019	-0.019	13.675	0.015	0.015	0.000	0.000	0.000	0.000
191	E	293	ASP	-1	-0.769	-0.894	9.494	-0.749	-0.749	0.000	0.000	0.000	0.000
192	E	294	GLU	-1	-0.881	-0.930	9.324	-0.352	-0.352	0.000	0.000	0.000	0.000
193	E	295	LEU	0	-0.017	-0.011	10.452	0.061	0.061	0.000	0.000	0.000	0.000
194	E	296	CYS	0	-0.039	-0.013	10.173	0.056	0.056	0.000	0.000	0.000	0.000
195	E	297	VAL	0	0.041	0.020	5.289	-0.012	-0.012	0.000	0.000	0.000	0.000
196	E	298	ALA	0	0.003	0.005	7.987	0.146	0.146	0.000	0.000	0.000	0.000
197	E	299	ILE	0	-0.053	-0.034	10.879	0.075	0.075	0.000	0.000	0.000	0.000
198	E	300	LEU	0	0.014	0.010	5.617	0.030	0.030	0.000	0.000	0.000	0.000
199	E	301	GLU	-1	-0.959	-0.983	7.749	0.432	0.432	0.000	0.000	0.000	0.000
200	E	302	GLN	0	0.019	0.016	9.815	0.061	0.061	0.000	0.000	0.000	0.000
201	E	303	THR	0	-0.056	-0.007	10.035	0.024	0.024	0.000	0.000	0.000	0.000
202	E	304	LEU	0	-0.063	-0.031	7.121	0.090	0.090	0.000	0.000	0.000	0.000
203	E	305	GLU	-1	-0.946	-0.952	11.764	0.199	0.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:4:ALA)