FMO DATABASE

FMODB ID: 64Q9Z

Calculation Name: 6BI4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | beta-d-fructofuranose | alpha-d-glucopyranose | sulfate ion | nickel (ii) ion

Ligand 3-letter code: NAD | FRU | GLC | SO4 | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6BI4

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5216543.15452
FMO2-HF: Nuclear repulsion	5088553.393456
FMO2-HF: Total energy	-127989.761065
FMO2-MP2: Total energy	-128367.83741

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-145.361	-139.668	8.138	-6.583	-7.248	-0.065

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.891

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	2	ASN	0	-0.020	-0.014	3.854	-12.771	-11.331	-0.018	-0.771	-0.651	-0.001
27	A	26	THR	0	-0.053	-0.031	2.473	-16.586	-14.666	1.482	-1.517	-1.886	-0.015
28	A	27	TYR	0	-0.010	-0.003	2.343	-34.150	-32.082	6.671	-4.237	-4.502	-0.048
29	A	28	LYS	1	0.862	0.948	3.659	49.702	49.967	0.003	-0.058	-0.209	-0.001
4	A	3	ILE	0	0.005	-0.003	6.663	3.899	3.899	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.003	0.013	9.708	0.681	0.681	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.009	-0.011	12.656	0.466	0.466	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.020	-0.003	15.266	0.615	0.615	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.024	0.004	18.978	0.103	0.103	0.000	0.000	0.000	0.000
9	A	8	GLY	0	-0.001	-0.005	17.936	0.177	0.177	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.025	-0.020	18.877	-0.297	-0.297	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.076	0.058	21.861	0.661	0.661	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.031	-0.003	22.601	-0.544	-0.544	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.025	0.019	20.637	-0.362	-0.362	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.068	0.040	18.726	-0.696	-0.696	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.015	-0.015	17.621	-1.004	-1.004	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.049	-0.046	18.033	-0.862	-0.862	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.044	0.006	12.663	-0.828	-0.828	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.003	-0.001	13.546	-1.680	-1.680	0.000	0.000	0.000	0.000
19	A	18	HIS	1	0.817	0.902	13.192	15.625	15.625	0.000	0.000	0.000	0.000
20	A	19	TYR	0	0.014	0.005	12.574	-0.365	-0.365	0.000	0.000	0.000	0.000
21	A	20	MET	0	-0.025	0.005	8.655	-0.799	-0.799	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.027	-0.018	9.198	-2.887	-2.887	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.060	-0.031	10.440	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.024	-0.004	10.586	1.007	1.007	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.094	-0.081	5.339	-2.230	-2.230	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.873	-0.934	6.018	-34.122	-34.122	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.005	-0.004	6.486	0.795	0.795	0.000	0.000	0.000	0.000
31	A	30	ILE	0	0.005	-0.003	9.629	1.901	1.901	0.000	0.000	0.000	0.000
32	A	31	ASN	0	0.003	0.006	12.774	0.976	0.976	0.000	0.000	0.000	0.000
33	A	32	PHE	0	0.029	0.004	16.084	0.370	0.370	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.763	-0.897	18.776	-13.353	-13.353	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.057	0.044	22.180	0.161	0.161	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.101	-0.056	24.007	0.420	0.420	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.011	-0.014	26.964	0.333	0.333	0.000	0.000	0.000	0.000
38	A	37	TYR	0	-0.028	-0.033	29.670	-0.132	-0.132	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.017	0.007	28.603	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.006	0.016	25.697	-0.397	-0.397	0.000	0.000	0.000	0.000
41	A	40	ASN	0	0.037	0.010	25.358	0.208	0.208	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.066	0.024	22.091	-0.414	-0.414	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.017	-0.021	23.524	-0.395	-0.395	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.032	0.022	22.663	0.451	0.451	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.011	-0.003	18.135	-0.535	-0.535	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.933	0.975	19.577	10.919	10.919	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.022	-0.008	20.741	-0.260	-0.260	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.035	-0.022	15.157	-0.361	-0.361	0.000	0.000	0.000	0.000
49	A	48	GLN	0	-0.028	-0.006	15.894	-1.096	-1.096	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.876	-0.933	17.369	-15.740	-15.740	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.006	0.006	9.677	-0.473	-0.473	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.030	0.012	10.952	-0.599	-0.599	0.000	0.000	0.000	0.000
53	A	52	ASN	0	-0.047	-0.035	6.622	-2.107	-2.107	0.000	0.000	0.000	0.000
54	A	53	TYR	0	0.030	0.029	9.117	-1.301	-1.301	0.000	0.000	0.000	0.000
55	A	54	TYR	0	0.023	0.003	8.962	-0.331	-0.331	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.023	-0.016	13.969	0.112	0.112	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.014	0.009	16.953	0.265	0.265	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.909	0.953	19.581	11.706	11.706	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.003	-0.021	23.112	0.297	0.297	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.947	-0.959	23.800	-11.087	-11.087	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.037	-0.020	21.799	-0.343	-0.343	0.000	0.000	0.000	0.000
62	A	61	GLN	0	0.067	0.010	24.246	-0.707	-0.707	0.000	0.000	0.000	0.000
63	A	62	ASN	0	-0.018	0.000	25.055	0.131	0.131	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.066	0.014	23.991	-0.602	-0.602	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.937	-0.956	23.400	-11.774	-11.774	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.018	-0.008	21.442	-0.572	-0.572	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.007	0.007	19.124	-1.019	-1.019	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.781	-0.857	18.552	-15.080	-15.080	0.000	0.000	0.000	0.000
69	A	68	HIS	0	-0.079	-0.032	18.701	-0.329	-0.329	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.023	0.002	15.087	-1.050	-1.050	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.022	-0.018	14.409	-1.771	-1.771	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.898	0.953	13.813	14.429	14.429	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.856	-0.905	14.236	-19.827	-19.827	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.804	0.889	10.743	22.386	22.386	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.912	-0.931	8.627	-35.919	-35.919	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.027	-0.001	9.076	-3.680	-3.680	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.012	-0.011	5.561	-2.585	-2.585	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.028	-0.011	9.210	1.588	1.588	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.028	0.015	11.768	-0.481	-0.481	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.005	-0.003	13.386	0.594	0.594	0.000	0.000	0.000	0.000
81	A	80	ASN	0	0.016	0.000	16.195	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	81	PHE	0	0.023	-0.002	16.540	0.649	0.649	0.000	0.000	0.000	0.000
83	A	82	ALA	0	-0.065	-0.022	21.528	0.695	0.695	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.013	-0.005	23.750	0.244	0.244	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.826	-0.892	27.294	-10.509	-10.509	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.026	-0.036	30.639	0.050	0.050	0.000	0.000	0.000	0.000
87	A	86	HIS	0	-0.025	-0.017	29.195	0.306	0.306	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.010	0.013	34.429	0.079	0.079	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.861	-0.932	35.824	-8.774	-8.774	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.841	0.899	38.353	7.248	7.248	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.048	-0.034	41.581	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.006	0.006	43.303	0.166	0.166	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.812	-0.879	41.083	-7.272	-7.272	0.000	0.000	0.000	0.000
94	A	93	ASN	0	-0.028	-0.025	41.892	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	94	PRO	0	0.027	0.032	37.728	0.102	0.102	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.025	-0.001	39.148	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.019	-0.009	35.388	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.015	0.021	33.507	-0.372	-0.372	0.000	0.000	0.000	0.000
99	A	98	TYR	0	0.030	0.004	32.569	-0.309	-0.309	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.864	-0.915	32.523	-10.277	-10.277	0.000	0.000	0.000	0.000
101	A	100	THR	0	0.025	0.008	27.799	-0.395	-0.395	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.017	-0.020	28.212	-0.698	-0.698	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.042	-0.010	28.617	-0.292	-0.292	0.000	0.000	0.000	0.000
104	A	103	ILE	0	0.033	0.018	29.360	-0.291	-0.291	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.056	0.041	26.951	-0.252	-0.252	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.032	-0.031	24.468	-0.722	-0.722	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.007	-0.011	25.111	-0.377	-0.377	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.026	-0.011	24.578	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.021	-0.013	19.858	-0.518	-0.518	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.021	0.004	21.400	-0.611	-0.611	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.774	-0.864	23.343	-11.605	-11.605	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.026	-0.006	20.153	-0.187	-0.187	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.002	-0.005	17.724	-0.423	-0.423	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.810	0.896	19.821	11.240	11.240	0.000	0.000	0.000	0.000
115	A	114	LYS	1	0.791	0.896	21.953	13.653	13.653	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.093	-0.072	16.690	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.055	0.027	17.057	-0.986	-0.986	0.000	0.000	0.000	0.000
118	A	117	HIS	0	-0.018	-0.014	11.596	1.331	1.331	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.061	-0.020	12.827	-1.478	-1.478	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.871	0.941	12.213	23.626	23.626	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.003	-0.001	14.378	-0.830	-0.830	0.000	0.000	0.000	0.000
122	A	121	VAL	0	-0.005	-0.008	14.887	0.619	0.619	0.000	0.000	0.000	0.000
123	A	122	GLN	0	0.044	0.028	17.608	-0.591	-0.591	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.006	0.008	19.685	0.250	0.250	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.035	-0.039	22.269	0.573	0.573	0.000	0.000	0.000	0.000
126	A	125	THR	0	0.021	0.009	25.975	-0.158	-0.158	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.809	-0.929	28.919	-9.796	-9.796	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.879	-0.951	31.263	-9.010	-9.010	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.051	-0.027	30.487	0.306	0.306	0.000	0.000	0.000	0.000
130	A	129	TYR	0	-0.038	-0.039	29.278	0.094	0.094	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.042	0.051	35.418	0.247	0.247	0.000	0.000	0.000	0.000
132	A	131	SER	0	-0.060	-0.050	37.891	-0.108	-0.108	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.040	0.008	36.689	0.148	0.148	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.035	0.017	40.734	0.176	0.176	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.933	0.944	43.025	6.527	6.527	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.014	0.021	42.551	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.033	0.013	39.793	0.003	0.003	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.852	0.913	32.563	9.201	9.201	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.034	0.015	32.362	0.094	0.094	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.006	-0.028	31.269	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.812	-0.913	26.416	-11.175	-11.175	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.906	-0.940	29.699	-10.050	-10.050	0.000	0.000	0.000	0.000
143	A	142	THR	0	-0.063	-0.010	32.847	0.395	0.395	0.000	0.000	0.000	0.000
144	A	143	PRO	0	0.000	-0.005	34.197	-0.189	-0.189	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.018	-0.020	32.123	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.032	-0.015	35.882	0.222	0.222	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.021	0.007	35.776	0.041	0.041	0.000	0.000	0.000	0.000
148	A	147	ASN	0	-0.002	-0.019	37.728	0.200	0.200	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.001	0.024	36.993	0.117	0.117	0.000	0.000	0.000	0.000
150	A	149	PRO	0	0.055	0.024	37.971	-0.163	-0.163	0.000	0.000	0.000	0.000
151	A	150	TYR	0	0.018	0.028	28.961	-0.245	-0.245	0.000	0.000	0.000	0.000
152	A	151	SER	0	0.030	0.011	33.408	-0.236	-0.236	0.000	0.000	0.000	0.000
153	A	152	SER	0	0.024	-0.002	33.791	-0.192	-0.192	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.037	-0.016	32.801	-0.228	-0.228	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.904	0.940	25.615	12.010	12.010	0.000	0.000	0.000	0.000
156	A	155	ALA	0	0.038	0.017	29.811	-0.264	-0.264	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.036	-0.031	31.696	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.007	0.002	27.550	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.765	-0.864	26.781	-12.034	-12.034	0.000	0.000	0.000	0.000
160	A	159	MET	0	-0.038	-0.026	27.869	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	160	ILE	0	-0.003	0.005	28.506	0.018	0.018	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.030	0.012	24.088	-0.147	-0.147	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.008	-0.009	25.141	-0.215	-0.215	0.000	0.000	0.000	0.000
164	A	163	ALA	0	-0.023	-0.005	26.997	0.096	0.096	0.000	0.000	0.000	0.000
165	A	164	TYR	0	-0.043	-0.047	25.071	0.222	0.222	0.000	0.000	0.000	0.000
166	A	165	TYR	0	-0.020	0.030	22.635	0.085	0.085	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.932	0.950	24.770	10.264	10.264	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.067	-0.034	28.173	0.345	0.345	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.011	-0.021	25.100	0.322	0.322	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.031	-0.002	23.046	-0.438	-0.438	0.000	0.000	0.000	0.000
171	A	170	LEU	0	0.003	0.023	20.636	-0.569	-0.569	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.013	0.005	15.751	0.479	0.479	0.000	0.000	0.000	0.000
173	A	172	VAL	0	0.002	-0.004	17.301	-0.892	-0.892	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.016	-0.002	16.506	0.390	0.390	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.020	-0.001	20.297	-0.222	-0.222	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.020	-0.012	19.383	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	176	ARG	1	0.863	0.915	22.616	11.009	11.009	0.000	0.000	0.000	0.000
178	A	177	CYS	0	-0.043	-0.013	24.437	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	178	SER	0	0.017	-0.001	26.515	0.143	0.143	0.000	0.000	0.000	0.000
180	A	179	ASN	0	-0.036	-0.030	28.404	-0.343	-0.343	0.000	0.000	0.000	0.000
181	A	180	ASN	0	0.031	0.015	24.441	-0.454	-0.454	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.030	-0.017	27.760	0.385	0.385	0.000	0.000	0.000	0.000
183	A	182	GLY	0	0.062	0.022	26.559	-0.391	-0.391	0.000	0.000	0.000	0.000
184	A	183	PRO	0	-0.005	0.006	23.976	0.341	0.341	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.015	0.001	22.577	-0.364	-0.364	0.000	0.000	0.000	0.000
186	A	185	GLN	0	-0.035	-0.005	26.604	0.077	0.077	0.000	0.000	0.000	0.000
187	A	186	TYR	0	0.042	0.006	28.584	0.084	0.084	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.017	0.007	31.734	0.042	0.042	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.768	-0.860	34.971	-9.029	-9.029	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.836	0.916	31.791	9.805	9.805	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.005	0.001	35.011	0.029	0.029	0.000	0.000	0.000	0.000
192	A	191	ILE	0	0.045	0.024	33.079	0.174	0.174	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.038	0.020	32.089	0.208	0.208	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.002	0.044	34.881	0.207	0.207	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.033	-0.013	38.320	0.282	0.282	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.027	0.012	35.898	0.190	0.190	0.000	0.000	0.000	0.000
197	A	196	THR	0	0.011	-0.008	36.187	0.213	0.213	0.000	0.000	0.000	0.000
198	A	197	ASN	0	-0.029	-0.008	39.088	0.060	0.060	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.003	0.009	41.816	0.198	0.198	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.029	-0.019	37.879	0.184	0.184	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.824	-0.900	41.818	-7.539	-7.539	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.034	-0.005	44.356	0.164	0.164	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.820	0.910	43.408	7.506	7.506	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.895	0.963	46.653	6.216	6.216	0.000	0.000	0.000	0.000
205	A	204	LEU	0	0.008	-0.009	43.181	-0.172	-0.172	0.000	0.000	0.000	0.000
206	A	205	PRO	0	-0.005	0.002	44.109	0.085	0.085	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.015	0.006	43.773	-0.210	-0.210	0.000	0.000	0.000	0.000
208	A	207	TYR	0	0.017	0.002	39.950	0.198	0.198	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.040	-0.052	45.973	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.725	-0.828	47.813	-6.589	-6.589	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.010	0.004	45.150	0.032	0.032	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.029	-0.019	44.652	-0.129	-0.129	0.000	0.000	0.000	0.000
213	A	212	ASN	0	-0.043	-0.012	41.416	0.189	0.189	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.029	-0.010	39.032	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.811	0.905	34.875	8.400	8.400	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.741	-0.817	30.489	-10.218	-10.218	0.000	0.000	0.000	0.000
217	A	216	TRP	0	0.013	-0.008	31.241	-0.168	-0.168	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.030	0.019	23.814	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	218	HIS	0	0.083	0.061	23.992	-0.367	-0.367	0.000	0.000	0.000	0.000
220	A	219	VAL	0	0.038	0.012	21.659	-0.450	-0.450	0.000	0.000	0.000	0.000
221	A	220	THR	0	-0.018	-0.022	19.753	-0.742	-0.742	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.757	-0.863	19.195	-14.044	-14.044	0.000	0.000	0.000	0.000
223	A	222	HIS	0	0.056	0.026	20.030	-0.647	-0.647	0.000	0.000	0.000	0.000
224	A	223	CYS	0	-0.073	-0.029	16.358	-0.667	-0.667	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.004	-0.004	15.525	-0.993	-0.993	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.025	0.020	15.931	-0.663	-0.663	0.000	0.000	0.000	0.000
227	A	226	ILE	0	0.016	0.000	14.931	-0.432	-0.432	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.734	-0.865	10.469	-27.553	-27.553	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.016	0.009	11.996	-1.523	-1.523	0.000	0.000	0.000	0.000
230	A	229	VAL	0	0.021	0.006	14.137	-0.397	-0.397	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.030	-0.005	8.616	-0.283	-0.283	0.000	0.000	0.000	0.000
232	A	231	HIS	1	0.759	0.873	6.101	30.939	30.939	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.929	0.954	10.768	19.474	19.474	0.000	0.000	0.000	0.000
234	A	233	GLY	0	0.013	0.032	14.065	1.023	1.023	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.728	0.822	16.175	12.414	12.414	0.000	0.000	0.000	0.000
236	A	235	VAL	0	-0.019	-0.010	17.007	0.109	0.109	0.000	0.000	0.000	0.000
237	A	236	GLY	0	0.024	-0.011	19.501	0.520	0.520	0.000	0.000	0.000	0.000
238	A	237	GLU	-1	-0.859	-0.893	21.907	-11.400	-11.400	0.000	0.000	0.000	0.000
239	A	238	VAL	0	-0.001	0.001	23.126	-0.312	-0.312	0.000	0.000	0.000	0.000
240	A	239	TYR	0	-0.012	-0.042	20.016	-0.080	-0.080	0.000	0.000	0.000	0.000
241	A	240	ASN	0	0.003	0.018	23.811	-0.238	-0.238	0.000	0.000	0.000	0.000
242	A	241	ILE	0	-0.015	-0.017	20.609	-0.205	-0.205	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.031	0.008	24.699	0.225	0.225	0.000	0.000	0.000	0.000
244	A	243	GLY	0	0.009	-0.014	26.622	-0.360	-0.360	0.000	0.000	0.000	0.000
245	A	244	ASN	0	-0.023	-0.001	28.023	0.183	0.183	0.000	0.000	0.000	0.000
246	A	245	ASN	0	-0.090	-0.059	30.808	0.491	0.491	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.805	-0.905	33.816	-8.191	-8.191	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.864	0.942	36.285	8.380	8.380	0.000	0.000	0.000	0.000
249	A	248	THR	0	-0.039	-0.037	38.682	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	249	ASN	0	-0.006	-0.017	39.754	-0.255	-0.255	0.000	0.000	0.000	0.000
251	A	250	VAL	0	0.024	0.012	41.404	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.739	-0.843	41.097	-7.719	-7.719	0.000	0.000	0.000	0.000
253	A	252	VAL	0	0.001	0.009	37.229	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.001	-0.002	39.733	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	254	GLU	-1	-0.873	-0.933	42.340	-6.733	-6.733	0.000	0.000	0.000	0.000
256	A	255	GLN	0	-0.001	0.002	37.448	0.069	0.069	0.000	0.000	0.000	0.000
257	A	256	ILE	0	0.007	0.005	37.302	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.032	-0.024	40.358	0.051	0.051	0.000	0.000	0.000	0.000
259	A	258	THR	0	-0.055	-0.035	42.920	0.142	0.142	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.036	-0.021	36.898	0.036	0.036	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.003	0.012	39.146	-0.070	-0.070	0.000	0.000	0.000	0.000
262	A	261	GLY	0	-0.021	0.004	42.593	0.129	0.129	0.000	0.000	0.000	0.000
263	A	262	LYS	1	0.858	0.956	44.921	7.174	7.174	0.000	0.000	0.000	0.000
264	A	263	THR	0	-0.019	-0.019	47.529	0.124	0.124	0.000	0.000	0.000	0.000
265	A	264	LYS	1	0.934	0.935	49.072	6.465	6.465	0.000	0.000	0.000	0.000
266	A	265	LYS	1	0.937	0.974	50.717	5.683	5.683	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.817	-0.925	48.200	-6.412	-6.412	0.000	0.000	0.000	0.000
268	A	267	ILE	0	-0.024	0.001	47.241	-0.100	-0.100	0.000	0.000	0.000	0.000
269	A	268	GLU	-1	-0.932	-0.959	48.640	-6.178	-6.178	0.000	0.000	0.000	0.000
270	A	269	TYR	0	-0.025	-0.009	48.853	-0.114	-0.114	0.000	0.000	0.000	0.000
271	A	270	VAL	0	0.065	0.034	47.760	0.107	0.107	0.000	0.000	0.000	0.000
272	A	271	THR	0	0.026	-0.005	48.896	-0.131	-0.131	0.000	0.000	0.000	0.000
273	A	272	ASP	-1	-0.822	-0.893	43.849	-7.313	-7.313	0.000	0.000	0.000	0.000
274	A	273	ARG	1	0.889	0.938	45.472	6.477	6.477	0.000	0.000	0.000	0.000
275	A	274	LEU	0	-0.034	-0.017	46.553	-0.050	-0.050	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.040	0.038	44.771	0.049	0.049	0.000	0.000	0.000	0.000
277	A	276	HIS	1	0.753	0.857	41.308	7.477	7.477	0.000	0.000	0.000	0.000
278	A	277	ASP	-1	-0.728	-0.850	40.103	-7.575	-7.575	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.764	0.859	41.267	6.813	6.813	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.766	0.846	39.151	7.888	7.888	0.000	0.000	0.000	0.000
281	A	280	TYR	0	0.007	0.018	34.587	0.117	0.117	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.047	0.011	34.339	0.006	0.006	0.000	0.000	0.000	0.000
283	A	282	ILE	0	0.020	0.023	28.221	0.122	0.122	0.000	0.000	0.000	0.000
284	A	283	ASN	0	-0.081	-0.038	31.156	-0.115	-0.115	0.000	0.000	0.000	0.000
285	A	284	ALA	0	0.088	0.032	25.701	-0.146	-0.146	0.000	0.000	0.000	0.000
286	A	285	GLU	-1	-0.820	-0.903	26.180	-9.806	-9.806	0.000	0.000	0.000	0.000
287	A	286	LYS	1	0.829	0.931	24.448	11.719	11.719	0.000	0.000	0.000	0.000
288	A	287	MET	0	-0.013	-0.002	18.868	-0.473	-0.473	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.802	0.899	22.114	11.245	11.245	0.000	0.000	0.000	0.000
290	A	289	ASN	0	-0.017	-0.029	24.057	-0.187	-0.187	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.793	-0.837	20.661	-13.678	-13.678	0.000	0.000	0.000	0.000
292	A	291	PHE	0	-0.095	-0.068	17.809	-0.771	-0.771	0.000	0.000	0.000	0.000
293	A	292	ASP	-1	-0.877	-0.915	19.174	-13.113	-13.113	0.000	0.000	0.000	0.000
294	A	293	TRP	0	-0.047	-0.027	18.453	0.164	0.164	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.872	-0.940	21.142	-10.648	-10.648	0.000	0.000	0.000	0.000
296	A	295	PRO	0	-0.058	-0.011	22.556	-0.550	-0.550	0.000	0.000	0.000	0.000
297	A	296	LYS	1	0.955	0.969	20.913	14.479	14.479	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.123	-0.074	23.421	0.249	0.249	0.000	0.000	0.000	0.000
299	A	298	THR	0	0.044	0.029	27.203	0.174	0.174	0.000	0.000	0.000	0.000
300	A	299	PHE	0	0.007	-0.014	30.811	-0.070	-0.070	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.956	-0.975	32.565	-8.576	-8.576	0.000	0.000	0.000	0.000
302	A	301	GLN	0	-0.011	-0.006	26.981	0.176	0.176	0.000	0.000	0.000	0.000
303	A	302	GLY	0	0.057	0.022	29.190	-0.112	-0.112	0.000	0.000	0.000	0.000
304	A	303	LEU	0	-0.026	0.003	30.005	-0.105	-0.105	0.000	0.000	0.000	0.000
305	A	304	GLN	0	0.008	0.005	33.105	0.280	0.280	0.000	0.000	0.000	0.000
306	A	305	GLU	-1	-0.826	-0.899	26.965	-11.595	-11.595	0.000	0.000	0.000	0.000
307	A	306	THR	0	-0.039	-0.038	29.847	-0.221	-0.221	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.024	-0.022	30.821	0.043	0.043	0.000	0.000	0.000	0.000
309	A	308	GLN	0	0.020	0.010	32.295	-0.181	-0.181	0.000	0.000	0.000	0.000
310	A	309	TRP	0	-0.003	0.012	26.474	0.074	0.074	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.022	-0.039	30.421	-0.077	-0.077	0.000	0.000	0.000	0.000
312	A	311	GLU	-1	-0.917	-0.959	33.576	-8.397	-8.397	0.000	0.000	0.000	0.000
313	A	312	LYS	1	0.885	0.949	31.949	9.739	9.739	0.000	0.000	0.000	0.000
314	A	313	ASN	0	-0.036	-0.016	29.064	-0.366	-0.366	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.819	-0.916	32.223	-8.182	-8.182	0.000	0.000	0.000	0.000
316	A	315	GLU	-1	-0.964	-0.984	32.355	-9.699	-9.699	0.000	0.000	0.000	0.000
317	A	316	TRP	0	-0.080	-0.043	26.990	0.032	0.032	0.000	0.000	0.000	0.000
318	A	317	TRP	0	0.006	-0.020	31.537	0.078	0.078	0.000	0.000	0.000	0.000
319	A	318	LYS	1	0.846	0.925	34.091	8.155	8.155	0.000	0.000	0.000	0.000
320	A	319	PRO	0	-0.052	-0.025	34.075	0.199	0.199	0.000	0.000	0.000	0.000
321	A	320	LEU	0	-0.073	-0.024	30.798	-0.072	-0.072	0.000	0.000	0.000	0.000
322	A	321	LYS	0	-0.115	-0.067	35.470	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)