FMO DATABASE

FMODB ID: 2G5GR

Calculation Name: 1XSS-B-Xray547

Preferred Name:

Target Type:

Ligand Name: (3s)-3-amino-3-[(4z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid

Ligand 3-letter code: DYG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XSS

Chain ID: B

ChEMBL ID:

UniProt ID: Q53UG7

Base Structure: X-ray

Registration Date: 2025-10-06

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	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2906851.356548
FMO2-HF: Nuclear repulsion	2815676.905046
FMO2-HF: Total energy	-91174.451502
FMO2-MP2: Total energy	-91436.611644

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(B:1:VAL)

Summations of interaction energy for fragment #1(B:1:VAL)

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.
-49.113	-45.884	0.675	-1.682	-2.222	-0.014

Interaction energy analysis for fragmet #1(B:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.914

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	B	3	VAL	0	0.019	0.000	2.678	-2.192	0.760	0.677	-1.630	-1.999	-0.014
4	B	4	ILE	0	-0.035	-0.005	4.961	5.218	5.302	-0.001	-0.006	-0.077	0.000
79	B	81	GLN	0	-0.064	-0.040	3.752	-10.067	-9.874	-0.001	-0.046	-0.146	0.000
5	B	5	THR	0	0.019	0.001	7.682	-0.885	-0.885	0.000	0.000	0.000	0.000
6	B	6	SER	0	0.046	0.000	10.247	-0.036	-0.036	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.962	-0.967	13.666	-13.998	-13.998	0.000	0.000	0.000	0.000
8	B	8	MET	0	-0.048	-0.005	11.320	-1.431	-1.431	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.950	0.968	15.564	14.880	14.880	0.000	0.000	0.000	0.000
10	B	10	MET	0	-0.006	0.023	17.479	-0.677	-0.677	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.858	-0.935	19.983	-12.194	-12.194	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.033	-0.004	22.276	-0.538	-0.538	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.861	0.908	24.854	10.560	10.560	0.000	0.000	0.000	0.000
14	B	14	MET	0	-0.001	0.030	27.238	-0.212	-0.212	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.827	-0.897	29.473	-9.536	-9.536	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.043	0.002	31.702	-0.292	-0.292	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.032	-0.020	34.278	0.308	0.308	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.010	0.015	36.928	-0.188	-0.188	0.000	0.000	0.000	0.000
19	B	19	ASN	0	-0.027	-0.029	39.346	0.077	0.077	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.002	0.009	41.194	0.200	0.200	0.000	0.000	0.000	0.000
21	B	21	HIS	0	-0.068	-0.036	40.980	0.152	0.152	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.953	0.968	39.079	7.490	7.490	0.000	0.000	0.000	0.000
23	B	23	PHE	0	-0.016	-0.013	33.580	0.176	0.176	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.025	0.020	33.091	-0.255	-0.255	0.000	0.000	0.000	0.000
25	B	25	ILE	0	-0.006	0.000	30.628	0.231	0.231	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.025	-0.004	29.350	-0.290	-0.290	0.000	0.000	0.000	0.000
27	B	27	GLY	0	0.042	0.006	27.828	0.345	0.345	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.861	0.933	24.481	11.438	11.438	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.004	0.000	23.211	0.552	0.552	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.073	-0.045	20.158	-0.292	-0.292	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.068	0.034	18.816	0.553	0.553	0.000	0.000	0.000	0.000
32	B	32	GLN	0	0.028	0.018	16.550	-0.489	-0.489	0.000	0.000	0.000	0.000
33	B	33	PRO	0	-0.006	-0.008	12.358	0.294	0.294	0.000	0.000	0.000	0.000
34	B	34	PHE	0	-0.004	0.001	8.636	-0.563	-0.563	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.858	-0.920	14.427	-16.598	-16.598	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.028	-0.001	17.526	0.703	0.703	0.000	0.000	0.000	0.000
37	B	37	ILE	0	0.004	0.017	18.825	0.826	0.826	0.000	0.000	0.000	0.000
38	B	38	GLN	0	0.021	0.000	20.010	-1.165	-1.165	0.000	0.000	0.000	0.000
39	B	39	ASN	0	0.001	-0.004	21.948	0.277	0.277	0.000	0.000	0.000	0.000
40	B	40	MET	0	-0.006	-0.002	23.708	-0.268	-0.268	0.000	0.000	0.000	0.000
41	B	41	ASP	-1	-0.862	-0.898	26.358	-9.726	-9.726	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.012	-0.008	28.148	-0.270	-0.270	0.000	0.000	0.000	0.000
43	B	43	THR	0	-0.016	-0.016	31.088	0.431	0.431	0.000	0.000	0.000	0.000
44	B	44	VAL	0	0.005	0.013	33.705	-0.214	-0.214	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.069	-0.034	33.679	0.157	0.157	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.894	-0.951	37.126	-8.411	-8.411	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.040	0.013	38.646	-0.166	-0.166	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.002	0.031	40.962	0.008	0.008	0.000	0.000	0.000	0.000
49	B	49	PRO	0	-0.026	-0.018	41.678	0.119	0.119	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.027	0.011	37.101	0.046	0.046	0.000	0.000	0.000	0.000
51	B	51	PRO	0	-0.053	-0.019	41.776	0.071	0.071	0.000	0.000	0.000	0.000
52	B	52	PHE	0	0.029	-0.009	36.469	0.108	0.108	0.000	0.000	0.000	0.000
53	B	53	ALA	0	-0.005	-0.002	38.907	-0.058	-0.058	0.000	0.000	0.000	0.000
54	B	54	PHE	0	0.068	0.013	32.280	-0.191	-0.191	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.799	-0.882	34.075	-9.220	-9.220	0.000	0.000	0.000	0.000
56	B	56	ILE	0	-0.023	0.006	32.628	-0.358	-0.358	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.025	-0.002	31.163	-0.226	-0.226	0.000	0.000	0.000	0.000
58	B	58	THR	0	-0.043	-0.039	29.330	-0.461	-0.461	0.000	0.000	0.000	0.000
59	B	59	THR	0	0.020	0.022	26.372	-0.307	-0.307	0.000	0.000	0.000	0.000
60	B	60	VAL	0	0.016	-0.010	25.453	-0.342	-0.342	0.000	0.000	0.000	0.000
61	B	61	PHE	0	-0.019	-0.018	24.852	-0.349	-0.349	0.000	0.000	0.000	0.000
62	B	64	TYR	-1	-0.853	-0.921	22.498	-13.721	-13.721	0.000	0.000	0.000	0.000
63	B	65	ASN	0	0.071	0.028	15.553	-1.120	-1.120	0.000	0.000	0.000	0.000
64	B	66	ARG	0	0.064	0.033	16.178	-0.934	-0.934	0.000	0.000	0.000	0.000
65	B	67	VAL	0	-0.002	-0.001	11.955	-1.247	-1.247	0.000	0.000	0.000	0.000
66	B	68	PHE	0	-0.092	-0.043	14.125	-0.990	-0.990	0.000	0.000	0.000	0.000
67	B	69	VAL	0	0.029	0.030	15.641	1.237	1.237	0.000	0.000	0.000	0.000
68	B	70	LYS	1	0.809	0.896	15.052	16.125	16.125	0.000	0.000	0.000	0.000
69	B	71	TYR	0	-0.010	-0.044	12.623	0.991	0.991	0.000	0.000	0.000	0.000
70	B	72	PRO	0	-0.057	-0.003	13.758	-0.675	-0.675	0.000	0.000	0.000	0.000
71	B	73	GLU	-1	-0.892	-0.958	11.904	-20.407	-20.407	0.000	0.000	0.000	0.000
72	B	74	GLU	-1	-0.932	-0.969	12.267	-19.162	-19.162	0.000	0.000	0.000	0.000
73	B	75	ILE	0	-0.079	-0.026	13.651	0.205	0.205	0.000	0.000	0.000	0.000
74	B	76	VAL	0	-0.007	-0.005	8.312	-1.657	-1.657	0.000	0.000	0.000	0.000
75	B	77	ASP	-1	-0.730	-0.857	8.559	-26.878	-26.878	0.000	0.000	0.000	0.000
76	B	78	TYR	0	0.017	0.006	7.935	-4.275	-4.275	0.000	0.000	0.000	0.000
77	B	79	PHE	0	0.031	0.020	9.395	-1.414	-1.414	0.000	0.000	0.000	0.000
78	B	80	LYS	1	0.810	0.897	7.912	23.985	23.985	0.000	0.000	0.000	0.000
80	B	82	SER	0	-0.046	-0.032	5.297	-2.994	-2.994	0.000	0.000	0.000	0.000
81	B	83	PHE	0	-0.016	0.029	7.592	2.965	2.965	0.000	0.000	0.000	0.000
82	B	84	PRO	0	0.004	-0.020	6.364	-6.645	-6.645	0.000	0.000	0.000	0.000
83	B	85	GLU	-1	-0.829	-0.912	8.239	-33.715	-33.715	0.000	0.000	0.000	0.000
84	B	86	GLY	0	0.019	-0.003	10.217	2.603	2.603	0.000	0.000	0.000	0.000
85	B	87	TYR	0	-0.040	-0.053	11.823	-0.407	-0.407	0.000	0.000	0.000	0.000
86	B	88	SER	0	-0.019	-0.003	14.108	1.295	1.295	0.000	0.000	0.000	0.000
87	B	89	TRP	0	-0.023	-0.018	17.669	-0.318	-0.318	0.000	0.000	0.000	0.000
88	B	90	GLU	-1	-0.793	-0.871	20.217	-13.139	-13.139	0.000	0.000	0.000	0.000
89	B	91	ARG	1	0.837	0.901	22.367	12.990	12.990	0.000	0.000	0.000	0.000
90	B	92	SER	0	0.002	0.020	26.101	0.326	0.326	0.000	0.000	0.000	0.000
91	B	93	MET	0	-0.028	-0.023	29.169	-0.284	-0.284	0.000	0.000	0.000	0.000
92	B	94	SER	0	0.035	0.019	31.452	0.310	0.310	0.000	0.000	0.000	0.000
93	B	95	TYR	0	0.033	-0.011	33.509	-0.139	-0.139	0.000	0.000	0.000	0.000
94	B	96	GLU	-1	-0.862	-0.921	37.516	-7.703	-7.703	0.000	0.000	0.000	0.000
95	B	97	ASP	-1	-0.861	-0.923	40.440	-7.531	-7.531	0.000	0.000	0.000	0.000
96	B	98	GLY	0	-0.006	0.004	41.335	0.174	0.174	0.000	0.000	0.000	0.000
97	B	99	GLY	0	-0.018	0.003	40.060	-0.040	-0.040	0.000	0.000	0.000	0.000
98	B	100	ILE	0	-0.026	-0.017	34.264	-0.201	-0.201	0.000	0.000	0.000	0.000
99	B	101	CYS	0	-0.028	0.016	32.673	0.196	0.196	0.000	0.000	0.000	0.000
100	B	102	LEU	0	-0.005	0.002	30.545	-0.223	-0.223	0.000	0.000	0.000	0.000
101	B	103	ALA	0	-0.014	-0.007	27.513	0.157	0.157	0.000	0.000	0.000	0.000
102	B	104	THR	0	-0.005	-0.005	24.339	-0.312	-0.312	0.000	0.000	0.000	0.000
103	B	105	ASN	0	0.032	0.012	21.303	0.227	0.227	0.000	0.000	0.000	0.000
104	B	106	ASN	0	0.006	0.001	18.883	-1.793	-1.793	0.000	0.000	0.000	0.000
105	B	107	ILE	0	-0.006	0.011	15.618	0.274	0.274	0.000	0.000	0.000	0.000
106	B	108	THR	0	-0.024	-0.009	14.775	-1.033	-1.033	0.000	0.000	0.000	0.000
107	B	109	MET	0	0.027	0.020	9.500	-0.436	-0.436	0.000	0.000	0.000	0.000
108	B	110	LYS	1	0.837	0.931	14.156	15.284	15.284	0.000	0.000	0.000	0.000
109	B	111	LYS	1	0.929	0.953	14.664	15.278	15.278	0.000	0.000	0.000	0.000
110	B	112	ASP	-1	-0.779	-0.873	16.061	-15.835	-15.835	0.000	0.000	0.000	0.000
111	B	113	GLY	0	0.032	0.028	13.256	0.247	0.247	0.000	0.000	0.000	0.000
112	B	114	SER	0	-0.105	-0.079	14.313	-0.156	-0.156	0.000	0.000	0.000	0.000
113	B	115	ASN	0	-0.014	-0.015	12.145	-0.781	-0.781	0.000	0.000	0.000	0.000
114	B	116	CYS	0	-0.043	-0.001	14.064	0.609	0.609	0.000	0.000	0.000	0.000
115	B	117	PHE	0	0.039	0.009	12.140	-0.557	-0.557	0.000	0.000	0.000	0.000
116	B	118	VAL	0	-0.021	-0.019	16.595	1.165	1.165	0.000	0.000	0.000	0.000
117	B	119	TYR	0	0.002	-0.008	18.008	-1.116	-1.116	0.000	0.000	0.000	0.000
118	B	120	GLU	-1	-0.881	-0.928	21.671	-12.666	-12.666	0.000	0.000	0.000	0.000
119	B	121	ILE	0	-0.003	-0.010	23.576	-0.306	-0.306	0.000	0.000	0.000	0.000
120	B	122	ARG	1	0.816	0.888	25.979	10.216	10.216	0.000	0.000	0.000	0.000
121	B	123	PHE	0	0.023	-0.013	28.535	-0.248	-0.248	0.000	0.000	0.000	0.000
122	B	124	ASP	-1	-0.793	-0.858	31.154	-9.170	-9.170	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.000	-0.010	34.297	-0.139	-0.139	0.000	0.000	0.000	0.000
124	B	126	VAL	0	0.004	-0.010	36.708	0.249	0.249	0.000	0.000	0.000	0.000
125	B	127	ASN	0	0.031	0.005	39.859	0.003	0.003	0.000	0.000	0.000	0.000
126	B	128	PHE	0	0.035	0.036	36.659	0.105	0.105	0.000	0.000	0.000	0.000
127	B	129	PRO	0	0.036	0.028	42.677	0.142	0.142	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.019	0.007	46.139	-0.057	-0.057	0.000	0.000	0.000	0.000
129	B	131	ASN	0	-0.030	-0.022	48.473	-0.068	-0.068	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.089	0.054	45.137	0.027	0.027	0.000	0.000	0.000	0.000
131	B	133	PRO	0	-0.005	-0.003	41.990	0.024	0.024	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.038	0.026	38.944	-0.030	-0.030	0.000	0.000	0.000	0.000
133	B	135	MET	0	0.011	0.008	41.483	-0.097	-0.097	0.000	0.000	0.000	0.000
134	B	136	GLN	0	-0.073	-0.030	44.223	0.142	0.142	0.000	0.000	0.000	0.000
135	B	137	ARG	1	0.851	0.935	42.688	7.364	7.364	0.000	0.000	0.000	0.000
136	B	138	LYS	1	0.894	0.950	43.847	6.795	6.795	0.000	0.000	0.000	0.000
137	B	139	THR	0	-0.028	-0.029	38.882	0.120	0.120	0.000	0.000	0.000	0.000
138	B	140	VAL	0	-0.056	-0.024	39.718	0.107	0.107	0.000	0.000	0.000	0.000
139	B	141	LYS	1	0.885	0.938	34.230	9.174	9.174	0.000	0.000	0.000	0.000
140	B	142	TRP	0	0.018	0.003	31.579	0.213	0.213	0.000	0.000	0.000	0.000
141	B	143	GLU	-1	-0.838	-0.919	33.561	-8.751	-8.751	0.000	0.000	0.000	0.000
142	B	144	PRO	0	-0.084	-0.038	29.790	-0.291	-0.291	0.000	0.000	0.000	0.000
143	B	145	SER	0	-0.019	-0.024	27.690	0.185	0.185	0.000	0.000	0.000	0.000
144	B	146	THR	0	0.017	-0.020	24.627	-0.089	-0.089	0.000	0.000	0.000	0.000
145	B	147	GLU	-1	-0.767	-0.847	21.388	-14.437	-14.437	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.894	0.948	22.624	11.156	11.156	0.000	0.000	0.000	0.000
147	B	149	MET	0	-0.004	0.017	17.622	0.066	0.066	0.000	0.000	0.000	0.000
148	B	150	TYR	0	-0.082	-0.071	19.300	-0.014	-0.014	0.000	0.000	0.000	0.000
149	B	151	VAL	0	0.039	0.029	15.792	-0.052	-0.052	0.000	0.000	0.000	0.000
150	B	152	ARG	1	0.888	0.939	18.570	13.478	13.478	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.878	-0.950	20.109	-13.571	-13.571	0.000	0.000	0.000	0.000
152	B	154	GLY	0	-0.005	0.007	16.846	-0.064	-0.064	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.061	-0.020	15.526	-1.335	-1.335	0.000	0.000	0.000	0.000
154	B	156	LEU	0	0.007	0.010	14.079	0.377	0.377	0.000	0.000	0.000	0.000
155	B	157	LYS	1	0.882	0.931	16.999	13.859	13.859	0.000	0.000	0.000	0.000
156	B	158	GLY	0	0.082	0.029	19.860	-0.603	-0.603	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.861	-0.898	21.668	-11.862	-11.862	0.000	0.000	0.000	0.000
158	B	160	VAL	0	0.020	-0.004	25.385	-0.061	-0.061	0.000	0.000	0.000	0.000
159	B	161	ASN	0	-0.031	0.001	27.546	0.188	0.188	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.001	0.026	28.806	-0.134	-0.134	0.000	0.000	0.000	0.000
161	B	163	ALA	0	0.029	0.002	32.005	0.336	0.336	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.005	0.008	34.782	-0.163	-0.163	0.000	0.000	0.000	0.000
163	B	165	LEU	0	0.005	0.008	36.975	0.226	0.226	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.004	-0.013	39.606	-0.025	-0.025	0.000	0.000	0.000	0.000
165	B	167	GLN	0	0.000	-0.016	43.007	0.216	0.216	0.000	0.000	0.000	0.000
166	B	168	GLY	0	-0.065	-0.020	45.693	0.117	0.117	0.000	0.000	0.000	0.000
167	B	169	GLY	0	0.008	0.014	45.579	0.119	0.119	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.003	0.001	44.132	0.039	0.039	0.000	0.000	0.000	0.000
169	B	171	HIS	0	-0.069	-0.068	38.432	0.018	0.018	0.000	0.000	0.000	0.000
170	B	172	TYR	0	-0.038	-0.034	38.812	0.080	0.080	0.000	0.000	0.000	0.000
171	B	173	ARG	1	0.774	0.857	34.066	8.765	8.765	0.000	0.000	0.000	0.000
172	B	174	CYS	0	-0.043	-0.012	33.229	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	175	ASP	-1	-0.817	-0.879	31.820	-9.681	-9.681	0.000	0.000	0.000	0.000
174	B	176	PHE	0	0.028	-0.003	26.303	0.059	0.059	0.000	0.000	0.000	0.000
175	B	177	ARG	1	0.869	0.941	26.463	10.651	10.651	0.000	0.000	0.000	0.000
176	B	178	THR	0	0.021	0.030	21.177	0.318	0.318	0.000	0.000	0.000	0.000
177	B	179	THR	0	-0.042	-0.016	20.134	-0.014	-0.014	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.015	-0.044	15.965	-0.098	-0.098	0.000	0.000	0.000	0.000
179	B	181	LYS	1	0.824	0.883	15.889	14.212	14.212	0.000	0.000	0.000	0.000
180	B	182	ALA	0	0.031	0.006	10.515	0.053	0.053	0.000	0.000	0.000	0.000
181	B	183	LYS	1	0.780	0.895	12.062	20.676	20.676	0.000	0.000	0.000	0.000
182	B	184	LYS	1	0.805	0.908	5.320	47.662	47.662	0.000	0.000	0.000	0.000
183	B	185	VAL	0	0.009	0.005	9.686	0.270	0.270	0.000	0.000	0.000	0.000
184	B	186	VAL	0	-0.033	-0.011	6.274	-4.684	-4.684	0.000	0.000	0.000	0.000
185	B	187	GLN	0	-0.005	-0.002	6.489	1.434	1.434	0.000	0.000	0.000	0.000
186	B	188	LEU	0	0.001	-0.009	8.351	-0.066	-0.066	0.000	0.000	0.000	0.000
187	B	189	PRO	0	-0.002	0.005	11.776	-0.240	-0.240	0.000	0.000	0.000	0.000
188	B	190	ASP	-1	-0.870	-0.929	13.447	-17.278	-17.278	0.000	0.000	0.000	0.000
189	B	191	TYR	0	-0.064	-0.036	16.957	-0.089	-0.089	0.000	0.000	0.000	0.000
190	B	192	HIS	0	-0.023	-0.002	15.281	-0.346	-0.346	0.000	0.000	0.000	0.000
191	B	193	PHE	0	-0.020	-0.012	19.750	0.674	0.674	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.031	0.010	18.084	-0.875	-0.875	0.000	0.000	0.000	0.000
193	B	195	ASP	-1	-0.862	-0.883	20.920	-11.881	-11.881	0.000	0.000	0.000	0.000
194	B	196	HIS	0	-0.012	-0.024	21.133	-0.129	-0.129	0.000	0.000	0.000	0.000
195	B	197	ARG	1	0.890	0.936	25.215	10.885	10.885	0.000	0.000	0.000	0.000
196	B	198	ILE	0	0.016	0.027	26.453	-0.229	-0.229	0.000	0.000	0.000	0.000
197	B	199	GLU	-1	-0.849	-0.933	28.502	-9.457	-9.457	0.000	0.000	0.000	0.000
198	B	200	ILE	0	0.013	0.003	30.933	-0.203	-0.203	0.000	0.000	0.000	0.000
199	B	201	THR	0	-0.004	-0.001	30.848	0.311	0.311	0.000	0.000	0.000	0.000
200	B	202	SER	0	-0.018	-0.014	33.757	0.314	0.314	0.000	0.000	0.000	0.000
201	B	203	HIS	1	0.904	0.948	35.284	7.896	7.896	0.000	0.000	0.000	0.000
202	B	204	ASP	-1	-0.772	-0.866	37.816	-7.804	-7.804	0.000	0.000	0.000	0.000
203	B	205	LYS	1	0.931	0.963	40.861	6.640	6.640	0.000	0.000	0.000	0.000
204	B	206	ASP	-1	-0.899	-0.959	42.822	-7.026	-7.026	0.000	0.000	0.000	0.000
205	B	207	TYR	0	-0.039	-0.013	37.141	-0.031	-0.031	0.000	0.000	0.000	0.000
206	B	208	ASN	0	0.037	0.012	37.634	-0.238	-0.238	0.000	0.000	0.000	0.000
207	B	209	LYS	1	0.874	0.933	34.125	8.796	8.796	0.000	0.000	0.000	0.000
208	B	210	VAL	0	-0.015	-0.010	32.877	0.221	0.221	0.000	0.000	0.000	0.000
209	B	211	LYS	1	0.839	0.906	30.500	9.683	9.683	0.000	0.000	0.000	0.000
210	B	212	LEU	0	-0.010	-0.015	27.429	0.281	0.281	0.000	0.000	0.000	0.000
211	B	213	TYR	0	-0.029	-0.023	25.231	-0.156	-0.156	0.000	0.000	0.000	0.000
212	B	214	GLU	-1	-0.839	-0.939	22.681	-13.771	-13.771	0.000	0.000	0.000	0.000
213	B	215	HIS	0	-0.033	-0.016	22.290	-0.505	-0.505	0.000	0.000	0.000	0.000
214	B	216	ALA	0	0.064	0.034	20.304	0.467	0.467	0.000	0.000	0.000	0.000
215	B	217	LYS	1	0.937	0.961	19.308	13.241	13.241	0.000	0.000	0.000	0.000
216	B	218	ALA	0	0.002	0.021	16.410	0.651	0.651	0.000	0.000	0.000	0.000
217	B	219	HIS	0	-0.033	-0.032	18.460	-0.092	-0.092	0.000	0.000	0.000	0.000
218	B	220	SER	0	0.076	0.014	19.549	-0.369	-0.369	0.000	0.000	0.000	0.000
219	B	221	GLY	0	-0.002	0.008	21.225	0.429	0.429	0.000	0.000	0.000	0.000
220	B	222	LEU	0	-0.036	-0.015	24.873	-0.079	-0.079	0.000	0.000	0.000	0.000
221	B	223	PRO	0	0.035	0.015	26.523	0.014	0.014	0.000	0.000	0.000	0.000
222	B	224	ARG	1	0.951	0.970	28.314	10.051	10.051	0.000	0.000	0.000	0.000
223	B	225	LEU	0	-0.063	-0.027	31.046	0.370	0.370	0.000	0.000	0.000	0.000
224	B	226	ALA	0	0.023	0.013	32.132	-0.203	-0.203	0.000	0.000	0.000	0.000
225	B	227	LYS	0	0.040	0.027	32.928	-1.059	-1.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:VAL)