FMO DATABASE

FMODB ID: JYK49

Calculation Name: 4MDH-A-Xray547

Preferred Name: Malate dehydrogenase cytoplasmic

Target Type: SINGLE PROTEIN

Ligand Name: nicotinamide-adenine-dinucleotide | sulfate ion | acetyl group

Ligand 3-letter code: NAD | SO4 | ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4MDH

Chain ID: A

ChEMBL ID: CHEMBL4048

UniProt ID: P11708

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5043483.181903
FMO2-HF: Nuclear repulsion	4915618.492993
FMO2-HF: Total energy	-127864.68891
FMO2-MP2: Total energy	-128235.659118

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:SER)

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

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.
-46.497	-41.706	7.343	-6.003	-6.131	-0.064

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.890

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	PRO	0	-0.041	-0.001	3.835	0.075	1.506	-0.019	-0.581	-0.832	0.000
32	A	32	ASP	-1	-0.881	-0.928	2.420	-44.610	-43.776	0.277	-0.430	-0.680	-0.001
33	A	33	GLN	0	-0.023	-0.006	1.864	-42.813	-40.973	6.910	-4.751	-3.999	-0.061
34	A	34	PRO	0	-0.036	-0.018	2.923	6.761	7.447	0.175	-0.241	-0.620	-0.002
4	A	4	ILE	0	0.032	0.033	6.372	2.488	2.488	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.886	0.949	8.678	21.274	21.274	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.002	-0.003	11.417	0.854	0.854	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.012	0.006	14.125	0.528	0.528	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.011	-0.001	17.926	0.114	0.114	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.043	0.016	20.350	0.351	0.351	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.002	-0.012	23.985	0.110	0.110	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.047	-0.018	23.082	0.052	0.052	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.019	0.015	24.635	-0.120	-0.120	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.001	0.005	27.389	0.456	0.456	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.014	0.005	27.420	-0.128	-0.128	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.027	-0.020	24.734	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.048	0.032	23.101	-0.425	-0.425	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.041	-0.038	22.723	-0.587	-0.587	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.068	-0.033	24.018	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.049	-0.024	19.041	-0.191	-0.191	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.032	0.009	18.272	-0.939	-0.939	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.067	0.045	17.196	-1.066	-1.066	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.014	0.000	16.524	-0.799	-0.799	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.011	0.015	13.280	-1.170	-1.170	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.045	0.016	12.632	-1.898	-1.898	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.002	0.001	12.348	-1.299	-1.299	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.005	0.003	9.583	-0.862	-0.862	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.133	-0.079	10.330	-0.148	-0.148	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.013	0.016	13.015	0.718	0.718	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.067	0.012	8.593	0.358	0.358	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.000	0.008	7.040	-2.615	-2.615	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.968	0.969	7.325	21.862	21.862	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.003	-0.016	5.924	-0.963	-0.963	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.017	0.001	9.058	0.779	0.779	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.005	0.002	11.937	0.366	0.366	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.010	-0.002	14.798	0.972	0.972	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.009	-0.003	17.872	0.228	0.228	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.002	0.009	21.128	0.370	0.370	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.827	-0.917	24.248	-10.870	-10.870	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.022	-0.004	27.713	0.062	0.062	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.032	-0.019	31.266	0.028	0.028	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.064	-0.037	32.684	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.007	-0.001	30.766	0.259	0.259	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.017	0.006	27.358	-0.401	-0.401	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.055	0.033	28.909	-0.255	-0.255	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.044	-0.026	29.220	0.037	0.037	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.043	-0.023	24.634	-0.306	-0.306	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.850	-0.927	25.192	-11.648	-11.648	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.006	-0.004	26.214	-0.144	-0.144	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.003	-0.009	22.314	-0.234	-0.234	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.042	-0.030	20.409	-0.659	-0.659	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.025	0.006	21.789	-0.280	-0.280	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.785	-0.870	23.123	-11.861	-11.861	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.049	-0.035	18.027	-0.507	-0.507	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.074	-0.022	18.298	-0.599	-0.599	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.887	-0.937	19.778	-12.609	-12.609	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.128	-0.070	19.212	0.075	0.075	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.030	-0.012	17.338	-0.619	-0.619	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.002	0.008	14.032	-0.796	-0.796	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.009	-0.022	10.230	-0.902	-0.902	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.058	-0.012	6.167	-2.247	-2.247	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.008	0.002	8.848	-2.162	-2.162	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.920	0.957	4.867	46.573	46.573	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.869	-0.937	10.744	-17.882	-17.882	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.036	-0.022	14.187	-0.874	-0.874	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.016	0.009	16.287	0.950	0.950	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.035	0.028	19.718	0.081	0.081	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.057	-0.052	22.751	0.262	0.262	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.773	-0.878	25.174	-10.654	-10.654	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.941	0.986	26.498	11.790	11.790	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.869	-0.965	25.280	-11.823	-11.823	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.812	-0.912	24.676	-11.871	-11.871	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.107	-0.042	21.749	-0.555	-0.555	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.001	0.005	21.026	-0.749	-0.749	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.038	-0.008	20.145	-0.695	-0.695	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.878	0.951	19.715	14.403	14.403	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.874	-0.947	15.406	-18.855	-18.855	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.060	-0.024	14.725	-1.605	-1.605	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.805	-0.889	11.168	-27.553	-27.553	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.022	-0.015	12.620	0.686	0.686	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.025	0.017	15.313	0.104	0.104	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.011	0.002	16.593	0.525	0.525	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.004	0.001	20.382	0.289	0.289	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.034	0.006	23.383	0.482	0.482	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.007	0.016	26.108	0.535	0.535	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.068	-0.034	28.098	0.200	0.200	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.004	-0.003	31.652	0.095	0.095	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.018	0.019	33.622	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.835	0.895	34.991	8.142	8.142	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.993	0.990	37.790	7.359	7.359	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.780	-0.939	40.588	-7.194	-7.194	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.050	-0.018	43.822	0.085	0.085	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.112	-0.006	41.677	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.709	-0.852	43.544	-7.129	-7.129	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.932	0.963	46.410	6.415	6.415	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.956	0.965	46.603	6.512	6.512	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.783	-0.865	41.662	-7.444	-7.444	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.001	0.018	41.311	-0.186	-0.186	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.058	-0.022	36.626	0.132	0.132	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.972	0.975	38.301	6.901	6.901	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.029	-0.013	38.554	-0.089	-0.089	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.019	0.000	33.664	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.063	0.043	33.991	-0.235	-0.235	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.981	0.977	34.634	8.018	8.018	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.002	0.012	30.270	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.006	-0.002	27.224	-0.279	-0.279	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.971	0.998	30.096	8.404	8.404	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.053	-0.025	31.485	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.063	0.013	26.392	-0.435	-0.435	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.013	0.016	26.280	-0.497	-0.497	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.055	0.024	27.109	-0.291	-0.291	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.057	-0.018	26.253	-0.120	-0.120	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.032	-0.024	21.282	-0.542	-0.542	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.803	-0.882	23.133	-12.272	-12.272	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.849	0.935	25.244	10.897	10.897	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.015	-0.001	22.661	0.152	0.152	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.022	0.031	19.079	-0.786	-0.786	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.869	0.927	10.948	26.649	26.649	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.972	0.976	17.673	13.321	13.321	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.015	-0.013	14.406	0.528	0.528	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.065	-0.014	16.267	-0.678	-0.678	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.880	0.937	15.565	18.532	18.532	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.004	-0.005	17.824	-0.347	-0.347	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.012	0.002	17.783	0.333	0.333	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.013	-0.012	21.781	0.038	0.038	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.016	-0.023	23.956	0.170	0.170	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.023	0.015	26.849	0.372	0.372	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.011	0.014	29.625	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.039	0.012	32.822	0.084	0.084	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.030	0.017	28.997	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.007	-0.016	30.292	-0.331	-0.331	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.048	-0.013	32.059	-0.192	-0.192	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.057	-0.040	30.813	0.225	0.225	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.005	-0.001	27.085	-0.315	-0.315	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.012	0.003	29.252	-0.224	-0.224	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.015	-0.019	31.880	0.160	0.160	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.030	-0.008	27.374	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.003	0.003	27.667	0.025	0.025	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.844	0.905	28.693	9.393	9.393	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.067	-0.030	30.595	0.362	0.362	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.043	-0.015	25.930	-0.107	-0.107	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.015	0.017	27.041	-0.285	-0.285	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.101	-0.081	25.606	-0.168	-0.168	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.024	-0.007	21.454	-0.590	-0.590	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.014	0.014	21.397	0.513	0.513	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.917	0.931	23.604	9.994	9.994	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.923	-0.956	21.882	-13.606	-13.606	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.008	0.007	19.035	-0.511	-0.511	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.006	0.000	21.209	-0.446	-0.446	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.013	0.021	22.108	0.146	0.146	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.020	0.009	24.548	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.029	-0.013	23.681	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.060	0.017	26.466	0.198	0.198	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.847	0.910	22.188	13.821	13.821	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.025	-0.030	26.728	0.112	0.112	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.807	-0.896	28.785	-9.544	-9.544	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.065	0.061	28.147	0.323	0.323	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.043	-0.037	25.286	0.171	0.171	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.833	0.922	29.647	9.691	9.691	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.049	0.024	33.270	0.263	0.263	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.912	0.952	26.850	11.436	11.436	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.026	-0.009	32.488	0.186	0.186	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.019	-0.011	33.918	0.173	0.173	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.011	0.010	35.169	0.252	0.252	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.006	0.000	33.969	0.164	0.164	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.055	-0.035	36.124	0.174	0.174	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.798	0.916	38.827	7.137	7.137	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.004	-0.011	38.385	0.184	0.184	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.016	0.012	39.346	0.088	0.088	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.058	-0.006	35.007	-0.042	-0.042	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.022	-0.044	30.771	-0.181	-0.181	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.011	-0.028	28.677	0.087	0.087	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.906	-0.943	25.554	-12.078	-12.078	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.876	-0.905	28.360	-9.567	-9.567	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.034	-0.010	31.195	0.284	0.284	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.939	0.968	27.622	10.609	10.609	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.000	-0.011	29.854	0.119	0.119	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.024	-0.011	31.498	0.334	0.334	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.003	0.011	31.395	-0.360	-0.360	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.023	-0.010	32.027	0.312	0.312	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.003	-0.010	32.879	-0.384	-0.384	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.020	0.003	34.897	0.183	0.183	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.038	-0.053	34.092	-0.634	-0.634	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.099	-0.050	32.128	0.052	0.052	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.027	-0.013	34.246	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.003	-0.008	37.973	-0.110	-0.110	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.005	-0.031	40.525	0.040	0.040	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.049	-0.006	35.595	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.034	-0.010	37.830	0.238	0.238	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.055	-0.024	36.373	-0.222	-0.222	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.775	-0.866	36.656	-7.909	-7.909	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.018	-0.017	36.481	-0.272	-0.272	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.068	-0.048	38.468	0.247	0.247	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.023	0.010	35.890	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.010	0.026	34.700	-0.228	-0.228	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.880	0.933	33.669	8.763	8.763	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.014	0.000	34.174	-0.202	-0.202	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.968	0.985	30.659	10.034	10.034	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.017	0.011	35.514	0.075	0.075	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.003	-0.023	36.429	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.010	0.010	39.456	0.027	0.027	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.852	0.921	38.961	7.296	7.296	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.905	-0.947	32.757	-9.484	-9.484	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.073	-0.024	37.081	0.188	0.188	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.045	0.023	38.225	-0.211	-0.211	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.045	0.015	36.929	0.184	0.184	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.057	0.018	39.920	0.187	0.187	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.869	-0.931	43.204	-6.962	-6.962	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.025	-0.005	40.907	0.149	0.149	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.010	41.647	0.119	0.119	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.849	0.918	44.300	6.899	6.899	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.763	-0.882	46.956	-6.416	-6.416	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.824	-0.931	47.175	-6.771	-6.771	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.029	-0.014	48.201	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.001	-0.009	40.710	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.012	-0.013	41.725	-0.103	-0.103	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.877	0.944	43.934	6.564	6.564	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.042	0.022	46.452	0.038	0.038	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.889	-0.946	45.731	-7.006	-7.006	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.040	0.006	37.462	-0.174	-0.174	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.005	0.007	41.242	-0.186	-0.186	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.026	0.004	41.544	-0.167	-0.167	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.040	40.933	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.051	-0.024	35.973	-0.156	-0.156	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.001	0.019	37.825	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	228	GLN	0	0.021	0.016	39.602	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.924	0.973	36.321	8.403	8.403	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.019	-0.028	36.221	-0.093	-0.093	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.061	0.017	37.048	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.015	-0.007	40.156	0.115	0.115	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.028	-0.010	34.990	0.050	0.050	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.004	0.014	37.828	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.812	0.887	39.765	7.242	7.242	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.008	0.000	40.200	0.124	0.124	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.859	0.906	33.641	9.174	9.174	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.854	0.950	39.694	7.272	7.272	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.006	0.017	35.312	-0.034	-0.034	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.045	0.016	34.354	-0.077	-0.077	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.016	-0.030	30.712	0.038	0.038	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.044	0.020	28.969	-0.066	-0.066	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.061	0.045	26.858	-0.335	-0.335	0.000	0.000	0.000	0.000
244	A	244	SER	0	0.016	0.000	26.104	-0.437	-0.437	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.029	0.014	26.858	-0.150	-0.150	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.058	0.032	22.878	-0.358	-0.358	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.846	0.910	21.891	12.521	12.521	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.019	0.008	22.258	-0.438	-0.438	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.020	0.011	19.416	-0.247	-0.247	0.000	0.000	0.000	0.000
250	A	250	CYS	0	-0.057	-0.028	17.931	-0.882	-0.882	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.780	-0.869	17.882	-14.445	-14.445	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.018	-0.010	19.689	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.007	-0.004	14.514	-0.312	-0.312	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.903	0.954	11.807	20.525	20.525	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.742	-0.856	15.402	-15.939	-15.939	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.034	-0.015	15.483	-0.161	-0.161	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.028	-0.027	7.903	0.156	0.156	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.062	-0.049	9.507	-2.082	-2.082	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.015	0.029	14.027	0.269	0.269	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.008	0.001	17.664	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.001	-0.011	20.564	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.898	-0.947	21.942	-12.052	-12.052	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.019	-0.018	24.570	0.334	0.334	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.938	-0.969	24.878	-11.057	-11.057	0.000	0.000	0.000	0.000
265	A	265	PHE	0	-0.015	0.006	26.023	-0.243	-0.243	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.044	-0.032	23.122	0.302	0.302	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	-0.008	26.561	0.192	0.192	0.000	0.000	0.000	0.000
268	A	268	MET	0	-0.056	-0.015	22.329	-0.611	-0.611	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.037	0.020	26.711	0.363	0.363	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.018	-0.002	25.605	-0.549	-0.549	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.041	-0.027	28.206	0.386	0.386	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.008	-0.016	30.522	-0.191	-0.191	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.842	-0.906	32.252	-9.540	-9.540	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.022	0.016	32.833	-0.257	-0.257	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.060	-0.035	34.250	0.160	0.160	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.023	-0.020	35.220	0.213	0.213	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.096	-0.088	34.285	0.271	0.271	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.002	0.012	39.055	0.151	0.151	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.013	0.019	36.811	0.159	0.159	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.006	0.001	38.788	-0.127	-0.127	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.777	-0.896	36.692	-8.896	-8.896	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.813	-0.885	35.225	-8.707	-8.707	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.007	0.018	35.769	0.067	0.067	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.039	-0.019	28.267	-0.243	-0.243	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.041	0.013	32.119	0.115	0.115	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.066	-0.027	30.610	-0.519	-0.519	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.050	0.022	30.224	0.412	0.412	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.009	0.018	29.674	-0.349	-0.349	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.011	-0.008	24.314	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.040	0.016	23.872	-0.117	-0.117	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.029	-0.021	18.524	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.944	0.977	18.474	15.252	15.252	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.854	-0.939	14.784	-18.525	-18.525	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.847	0.951	9.235	29.093	29.093	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.026	-0.009	16.085	0.481	0.481	0.000	0.000	0.000	0.000
296	A	296	TRP	0	-0.001	-0.015	19.564	0.090	0.090	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.931	0.962	22.813	12.015	12.015	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.067	0.042	26.119	-0.151	-0.151	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.019	-0.007	28.868	0.031	0.031	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.870	-0.923	30.996	-9.332	-9.332	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.002	0.002	34.080	0.010	0.010	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.022	-0.002	33.757	0.182	0.182	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.014	-0.013	37.977	0.116	0.116	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.022	0.019	38.506	0.013	0.013	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.001	-0.004	42.514	0.063	0.063	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.845	-0.925	45.497	-6.578	-6.578	0.000	0.000	0.000	0.000
307	A	307	PHE	0	0.013	0.001	44.197	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.002	-0.011	41.851	-0.071	-0.071	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.919	0.951	42.816	6.744	6.744	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.964	-0.965	44.449	-6.670	-6.670	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.954	0.978	42.705	7.090	7.090	0.000	0.000	0.000	0.000
312	A	312	MET	0	-0.032	-0.010	38.136	-0.096	-0.096	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.841	-0.918	40.968	-7.415	-7.415	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.061	-0.025	43.706	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.029	-0.014	38.892	-0.115	-0.115	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.010	0.002	39.614	-0.121	-0.121	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.862	0.918	40.641	6.774	6.774	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.765	-0.847	40.433	-7.816	-7.816	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.036	-0.020	35.676	-0.085	-0.085	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.007	0.010	39.363	-0.095	-0.095	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.810	-0.893	42.022	-6.932	-6.932	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.860	-0.893	37.600	-8.455	-8.455	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.805	0.888	37.861	8.319	8.319	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.943	-0.960	39.875	-7.036	-7.036	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.048	-0.041	42.637	0.095	0.095	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.052	-0.029	38.224	0.023	0.023	0.000	0.000	0.000	0.000
327	A	327	PHE	0	-0.027	-0.036	35.985	-0.072	-0.072	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.902	-0.924	41.062	-6.656	-6.656	0.000	0.000	0.000	0.000
329	A	329	PHE	0	-0.030	-0.026	40.547	0.044	0.044	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.084	-0.051	36.746	-0.053	-0.053	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.103	-0.055	40.823	-0.151	-0.151	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.015	0.001	43.686	0.211	0.211	0.000	0.000	0.000	0.000
333	A	333	ALA	-1	-0.972	-0.970	45.054	-6.827	-6.827	0.000	0.000	0.000	0.000

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