FMO DATABASE

FMODB ID: GRZ31

Calculation Name: 5EJ3-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5EJ3

Chain ID: A

ChEMBL ID:

UniProt ID: P26515

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2126027.51056
FMO2-HF: Nuclear repulsion	2052043.310948
FMO2-HF: Total energy	-73984.199612
FMO2-MP2: Total energy	-74200.314907

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(A:1:ASP)

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

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.
-32.161	-29.492	20.806	-11.544	-11.929	0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.020

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	VAL	0	0.019	-0.002	3.122	3.363	5.766	0.133	-1.202	-1.334	-0.005
4	A	4	VAL	0	-0.005	0.007	5.069	-0.637	-0.610	-0.001	-0.003	-0.023	0.000
12	A	12	ASN	0	0.035	0.006	4.733	1.187	1.250	-0.001	-0.001	-0.060	0.000
13	A	13	ASN	0	-0.054	-0.035	4.615	0.505	0.550	-0.001	-0.001	-0.042	0.000
30	A	30	ASN	0	-0.076	-0.035	1.758	-19.344	-24.611	13.504	-4.611	-3.626	0.054
31	A	31	MET	0	-0.014	0.002	2.325	3.991	5.911	1.230	-1.071	-2.079	-0.002
32	A	32	GLY	0	0.089	0.054	2.181	-14.210	-11.022	5.924	-4.553	-4.559	-0.031
33	A	33	SER	0	-0.002	-0.012	3.932	-5.443	-5.279	0.019	-0.076	-0.107	0.001
38	A	38	SER	0	0.001	0.020	4.131	-0.999	-0.873	-0.001	-0.026	-0.099	0.000
5	A	5	THR	0	0.035	0.007	8.377	0.815	0.815	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.001	0.003	11.539	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.003	0.002	13.451	0.100	0.100	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.015	0.031	10.824	-0.440	-0.440	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.869	-0.901	13.815	0.280	0.280	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.020	0.013	13.217	-0.302	-0.302	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.022	-0.013	12.121	0.285	0.285	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.033	0.018	8.697	0.650	0.650	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.050	-0.016	10.906	0.202	0.202	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.032	-0.046	11.569	-0.287	-0.287	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.054	-0.056	10.204	0.413	0.413	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.051	0.024	12.175	-0.388	-0.388	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.014	-0.017	10.649	0.452	0.452	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.018	0.011	13.522	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	-0.023	16.380	0.204	0.204	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.811	-0.872	18.363	0.464	0.464	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.051	-0.033	19.828	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.000	-0.013	14.918	0.110	0.110	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.003	0.013	15.422	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.041	-0.018	16.191	0.143	0.143	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.002	-0.006	12.702	0.280	0.280	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.045	-0.019	8.833	-0.184	-0.184	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.012	0.004	6.659	0.767	0.767	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.072	0.039	6.865	1.345	1.345	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.053	0.025	9.040	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.090	-0.041	6.158	1.136	1.136	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.044	-0.034	5.300	0.693	0.693	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.010	-0.017	6.554	-0.720	-0.720	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.021	0.014	9.127	-0.183	-0.183	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.007	0.015	11.179	-0.302	-0.302	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.855	0.904	12.943	-2.285	-2.285	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.003	-0.007	17.953	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.020	-0.001	18.291	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.047	0.024	20.349	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.075	-0.072	21.247	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.009	0.016	13.806	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.049	0.027	17.018	0.134	0.134	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.002	-0.005	11.627	-0.153	-0.153	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.012	0.004	11.214	0.368	0.368	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.801	0.899	6.400	-3.847	-3.847	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.001	-0.008	12.224	0.093	0.093	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.055	-0.043	15.382	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.052	0.018	18.053	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.061	-0.022	19.493	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.026	0.003	22.369	0.075	0.075	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.001	-0.005	24.009	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.764	0.834	26.102	-0.366	-0.366	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.900	0.943	20.918	-0.742	-0.742	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.013	0.004	24.470	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.012	0.012	18.566	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.043	0.046	18.659	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.029	-0.041	15.083	0.250	0.250	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.016	-0.007	14.443	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.037	0.018	12.494	0.527	0.527	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.029	-0.018	11.614	-0.418	-0.418	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.034	-0.003	12.896	0.455	0.455	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.041	-0.014	14.966	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.006	0.015	16.556	0.055	0.055	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.007	-0.007	18.632	-0.133	-0.133	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.041	0.005	21.231	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.015	0.009	23.108	0.131	0.131	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.045	0.032	18.741	0.068	0.068	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.005	-0.010	19.571	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.003	0.013	14.921	0.198	0.198	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.015	-0.013	18.131	-0.180	-0.180	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.019	0.022	18.616	0.114	0.114	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.029	-0.042	19.209	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.037	0.009	20.491	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.022	0.013	22.715	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.023	0.001	25.664	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.042	0.022	28.936	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.045	-0.009	31.660	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.075	0.040	34.643	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.035	-0.023	29.453	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.059	-0.026	29.870	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.771	-0.838	24.740	0.616	0.616	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.026	-0.049	24.249	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.015	-0.028	22.117	0.049	0.049	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.039	-0.016	23.628	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.005	22.605	0.131	0.131	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.728	-0.820	20.843	1.350	1.350	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.000	-0.011	19.717	-0.156	-0.156	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.060	0.018	21.605	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.014	0.012	22.283	0.061	0.061	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.046	-0.037	22.885	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.007	0.013	26.018	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.776	0.881	26.285	-0.717	-0.717	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.019	0.020	25.471	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.035	-0.029	28.518	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.030	0.006	32.101	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.850	-0.917	34.660	0.352	0.352	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.017	-0.012	36.454	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.836	0.908	37.161	-0.395	-0.395	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.026	0.027	38.174	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.050	-0.027	35.357	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.023	0.015	31.458	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.018	-0.021	32.838	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.007	-0.022	28.723	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.796	-0.849	26.115	0.959	0.959	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.032	0.014	27.343	0.077	0.077	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.041	-0.025	29.042	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.017	0.016	29.991	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.076	-0.047	24.978	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.746	-0.849	31.158	0.602	0.602	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.019	-0.006	31.762	0.044	0.044	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.008	-0.006	31.390	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.887	0.947	32.816	-0.327	-0.327	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.005	-0.009	31.426	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.009	-0.022	34.130	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.884	0.962	28.222	-0.468	-0.468	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.075	0.028	33.649	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.017	-0.011	35.412	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.836	0.912	30.301	-0.280	-0.280	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.041	0.012	26.794	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.006	-0.004	26.910	0.044	0.044	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.039	0.021	23.297	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.847	-0.901	25.894	0.104	0.104	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.013	0.011	28.225	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.041	-0.020	29.656	0.040	0.040	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.901	0.963	32.042	-0.133	-0.133	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.022	0.014	33.865	0.022	0.022	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.025	-0.003	28.849	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.765	-0.864	33.554	0.346	0.346	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.007	-0.014	27.624	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.056	-0.055	29.855	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.015	-0.004	25.253	0.088	0.088	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.004	0.010	27.957	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.017	-0.007	27.035	0.084	0.084	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.877	0.960	25.244	-1.170	-1.170	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.038	-0.042	28.110	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.023	-0.008	28.932	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.843	0.940	23.669	-1.282	-1.282	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.811	0.887	21.988	-1.407	-1.407	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.016	-0.008	16.005	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.016	0.015	17.860	0.083	0.083	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.034	-0.015	18.592	-0.200	-0.200	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.013	-0.027	20.314	0.099	0.099	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.044	-0.020	20.756	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.010	-0.021	23.804	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.005	-0.009	23.894	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.000	0.001	26.762	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.035	0.009	30.179	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.020	0.017	27.479	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.011	-0.001	26.122	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.772	-0.835	31.896	0.402	0.402	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.009	-0.004	34.168	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	TRP	0	0.015	-0.019	27.349	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.017	0.018	35.093	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.881	0.935	37.469	-0.353	-0.353	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.009	0.003	37.682	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.018	0.001	39.732	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.082	-0.026	33.350	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.026	0.017	35.316	0.024	0.024	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.006	0.006	29.577	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.008	0.016	32.327	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.003	-0.004	31.812	0.031	0.031	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.030	0.019	26.562	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.043	-0.045	26.626	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.061	-0.044	23.990	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.061	0.039	18.949	0.073	0.073	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.041	0.008	19.916	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.022	-0.001	15.111	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.003	0.018	14.735	-0.179	-0.179	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.005	0.018	14.090	0.466	0.466	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.019	-0.004	12.961	0.188	0.188	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.776	-0.874	15.073	0.969	0.969	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.004	-0.001	17.933	0.120	0.120	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.036	-0.024	19.078	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.010	-0.001	22.582	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.043	-0.008	20.638	0.018	0.018	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.019	0.014	18.440	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.008	-0.012	16.291	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.035	-0.005	11.310	0.159	0.159	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.004	0.001	10.752	-0.310	-0.310	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.018	0.011	7.457	1.780	1.780	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.001	0.013	8.622	-1.236	-1.236	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.029	0.010	9.025	1.162	1.162	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.044	-0.014	11.006	-0.627	-0.627	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.047	0.011	13.630	0.043	0.043	0.000	0.000	0.000	0.000
191	A	191	GLY	-1	-0.751	-0.846	16.494	0.929	0.929	0.000	0.000	0.000	0.000

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