FMO DATABASE

FMODB ID: 4YN8N

Calculation Name: 1MLD-A-Xray547

Preferred Name: Malate dehydrogenase mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name: citric acid

Ligand 3-letter code: CIT

Ligand of Interest (LOI):

PDB ID: 1MLD

Chain ID: A

ChEMBL ID: CHEMBL3444

UniProt ID: P00346

Base Structure: X-ray

Registration Date: 2025-10-05

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4355729.294594
FMO2-HF: Nuclear repulsion	4239257.413931
FMO2-HF: Total energy	-116471.880663
FMO2-MP2: Total energy	-116807.985695

3D Structure

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-83.464	-76.175	16.288	-11.917	-11.659	-0.126

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.897

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	0.030	0.009	3.670	2.500	3.916	0.007	-0.558	-0.866	0.000
25	A	25	LEU	0	-0.001	0.019	4.033	-5.761	-4.947	0.000	-0.432	-0.382	-0.002
26	A	26	VAL	0	-0.020	0.002	1.780	-49.855	-50.381	11.215	-6.463	-4.227	-0.082
27	A	27	SER	0	-0.007	-0.011	3.076	0.891	2.750	0.052	-0.912	-0.998	-0.007
28	A	28	ARG	1	0.829	0.907	4.507	42.021	42.195	-0.001	-0.028	-0.145	0.000
70	A	70	ASP	-1	-0.790	-0.882	2.428	-69.591	-66.780	2.289	-2.589	-2.511	-0.028
71	A	71	VAL	0	-0.018	-0.010	3.267	3.069	3.365	0.016	-0.057	-0.255	0.000
239	A	239	VAL	0	-0.016	-0.019	2.398	-3.299	-3.385	2.702	-0.773	-1.843	-0.007
240	A	240	ASP	-1	-0.876	-0.943	4.606	-34.612	-34.572	-0.001	-0.004	-0.035	0.000
242	A	242	MET	0	-0.059	-0.017	3.603	1.294	1.513	0.010	-0.049	-0.179	0.000
243	A	243	ASN	0	-0.007	-0.005	4.037	-3.597	-3.325	-0.001	-0.052	-0.218	0.000
4	A	4	ALA	0	0.071	0.045	5.672	2.608	2.608	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.032	-0.020	9.288	0.095	0.095	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.024	0.004	11.977	1.132	1.132	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.009	-0.002	15.209	0.523	0.523	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.029	-0.027	15.077	0.126	0.126	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.011	-0.030	16.699	-0.296	-0.296	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.025	0.028	19.830	0.749	0.749	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.012	-0.015	20.110	-0.442	-0.442	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.005	-0.012	16.564	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.043	0.023	15.761	-0.842	-0.842	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.021	0.030	15.316	-1.338	-1.338	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.003	0.002	16.130	-0.895	-0.895	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.003	-0.002	11.333	-0.740	-0.740	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.002	-0.020	11.586	-2.492	-2.492	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.014	0.017	11.995	-1.607	-1.607	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.027	-0.018	11.986	-0.902	-0.902	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.011	-0.015	6.932	-1.904	-1.904	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.832	0.931	7.968	21.320	21.320	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.003	0.010	10.066	-0.533	-0.533	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.004	0.021	6.975	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.009	-0.017	6.694	-4.426	-4.426	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.029	0.022	6.177	-5.578	-5.578	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.060	-0.044	8.906	1.982	1.982	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.014	0.005	11.465	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.055	-0.007	14.255	0.923	0.923	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.815	-0.909	16.577	-14.747	-14.747	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.022	0.004	20.036	0.131	0.131	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.025	0.013	23.286	0.540	0.540	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.041	0.017	22.800	-0.776	-0.776	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.038	0.012	17.872	0.098	0.098	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.015	-0.003	19.547	-0.754	-0.754	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.019	0.018	21.405	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.017	0.002	17.218	-0.248	-0.248	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.015	-0.018	16.636	-0.843	-0.843	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.010	0.005	17.340	-0.698	-0.698	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.886	-0.922	19.613	-15.499	-15.499	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.014	-0.005	14.083	-0.675	-0.675	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.115	-0.077	15.012	-1.191	-1.191	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.040	-0.022	16.185	0.392	0.392	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.010	0.013	14.282	0.385	0.385	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.914	-0.957	14.735	-18.069	-18.069	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.034	-0.037	10.527	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.955	0.959	7.326	32.178	32.178	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.012	0.019	6.994	-1.018	-1.018	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.001	0.000	8.199	5.176	5.176	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.059	0.031	9.926	-2.337	-2.337	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.872	0.930	12.126	25.473	25.473	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.029	0.014	14.498	-0.964	-0.964	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.021	-0.008	13.906	-0.269	-0.269	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.018	-0.008	18.608	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.087	0.062	21.914	0.303	0.303	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.033	-0.024	22.035	-0.759	-0.759	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.866	-0.944	22.353	-12.415	-12.415	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.029	0.027	19.881	-0.743	-0.743	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.011	-0.004	16.471	-1.119	-1.119	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.003	-0.004	16.266	-1.245	-1.245	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.888	-0.957	15.438	-17.515	-17.515	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.043	0.008	12.442	-1.544	-1.544	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.026	0.021	11.551	-2.564	-2.564	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.949	0.997	10.769	15.607	15.607	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.012	0.015	9.632	-1.189	-1.189	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.091	-0.029	6.460	-4.202	-4.202	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.042	0.015	5.561	-0.572	-0.572	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	-0.001	8.775	0.947	0.947	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.007	0.004	11.122	0.498	0.498	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.015	-0.012	14.146	0.823	0.823	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.002	0.015	17.108	0.929	0.929	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.030	0.023	19.650	0.122	0.122	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.030	-0.011	23.195	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.039	-0.020	25.539	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.826	0.889	26.941	10.255	10.255	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.933	0.961	30.149	9.348	9.348	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.039	-0.006	33.444	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.007	0.009	35.973	0.124	0.124	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.006	0.038	32.937	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.039	0.018	33.405	-0.338	-0.338	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.874	0.907	26.408	10.784	10.784	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.802	-0.902	29.199	-10.026	-10.026	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.834	-0.903	31.598	-8.672	-8.672	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.059	-0.041	26.870	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.011	0.007	28.148	-0.298	-0.298	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.046	0.014	28.731	-0.314	-0.314	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.024	0.010	28.287	-0.124	-0.124	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.037	0.002	24.265	-0.223	-0.223	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	0.025	24.193	-0.523	-0.523	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.027	0.010	25.096	-0.309	-0.309	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.003	0.020	21.235	-0.352	-0.352	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.002	-0.006	19.875	-0.587	-0.587	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.039	0.036	20.469	-0.598	-0.598	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.011	-0.013	22.077	-0.168	-0.168	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.015	-0.015	17.327	-0.437	-0.437	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.028	-0.042	16.826	-0.747	-0.747	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.039	0.024	18.131	-0.345	-0.345	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.013	0.017	17.973	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.056	-0.052	13.911	-0.974	-0.974	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.003	0.001	14.970	-0.665	-0.665	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.008	0.006	17.379	0.200	0.200	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.042	-0.031	15.482	-0.687	-0.687	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.074	-0.030	10.340	-1.103	-1.103	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.050	0.041	11.791	-1.131	-1.131	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.840	-0.905	11.395	-19.912	-19.912	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.007	0.015	7.749	-1.866	-1.866	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.022	-0.015	6.957	3.585	3.585	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.004	0.002	8.690	-1.229	-1.229	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.019	-0.001	9.392	1.144	1.144	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.006	-0.010	12.140	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.006	-0.008	14.203	0.287	0.287	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.018	-0.013	17.839	0.528	0.528	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.008	0.011	20.748	0.348	0.348	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.060	0.044	24.198	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.077	0.010	20.315	0.053	0.053	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.007	0.003	22.775	-0.590	-0.590	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.011	-0.019	25.479	0.211	0.211	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.011	-0.013	20.314	0.109	0.109	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.002	0.019	17.313	-0.349	-0.349	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.004	0.001	21.021	-0.208	-0.208	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.009	0.030	22.957	0.023	0.023	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.023	-0.005	16.904	-0.248	-0.248	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.032	-0.021	20.122	-0.238	-0.238	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.794	-0.876	21.245	-10.777	-10.777	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.026	0.028	21.100	0.325	0.325	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.021	0.002	14.739	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.809	0.889	20.631	11.439	11.439	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.821	0.910	23.900	11.122	11.122	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.017	-0.011	21.367	0.277	0.277	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.010	0.009	22.693	-0.223	-0.223	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.007	-0.005	17.640	-0.132	-0.132	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.004	-0.004	18.271	-0.853	-0.853	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.075	0.031	15.583	0.574	0.574	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.007	-0.010	16.730	-0.599	-0.599	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.024	-0.010	15.621	0.119	0.119	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.826	0.889	10.929	22.078	22.078	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.008	0.014	12.250	-1.022	-1.022	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.009	0.006	11.075	0.588	0.588	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.042	0.019	15.038	-0.371	-0.371	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.037	-0.010	13.841	0.088	0.088	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.046	0.005	16.640	0.277	0.277	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.024	0.010	14.865	0.846	0.846	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.009	-0.018	18.047	0.318	0.318	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.776	-0.880	20.299	-11.961	-11.961	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.019	0.026	20.093	0.366	0.366	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.035	-0.014	18.575	0.242	0.242	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.881	0.946	21.724	12.439	12.439	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.031	0.022	25.211	0.418	0.418	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.056	0.016	22.011	0.604	0.604	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.012	0.004	25.208	0.318	0.318	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.035	-0.033	26.885	0.326	0.326	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.019	0.011	29.156	0.411	0.411	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.019	-0.007	28.222	0.288	0.288	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.807	-0.883	30.323	-9.326	-9.326	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.031	-0.018	32.847	0.316	0.316	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.819	0.913	33.681	8.645	8.645	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.005	0.021	35.001	0.091	0.091	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.071	-0.033	30.642	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.821	-0.926	26.716	-11.930	-11.930	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.017	-0.017	24.832	-0.146	-0.146	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.044	-0.007	22.627	-0.408	-0.408	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.892	0.950	23.095	10.401	10.401	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.034	-0.003	25.255	0.330	0.330	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.034	-0.026	22.829	-0.821	-0.821	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.012	0.011	24.415	0.392	0.392	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.003	0.010	23.728	-0.478	-0.478	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.026	-0.019	23.656	0.484	0.484	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.011	-0.004	23.763	-0.543	-0.543	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.050	0.034	26.108	0.277	0.277	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.017	-0.035	24.758	-0.356	-0.356	0.000	0.000	0.000	0.000
176	A	176	HIS	0	-0.069	-0.040	23.381	0.159	0.159	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.024	-0.032	25.541	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.071	0.067	29.196	0.192	0.192	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.844	0.901	31.230	8.084	8.084	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.032	-0.029	29.244	-0.209	-0.209	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.066	0.000	26.438	-0.323	-0.323	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.043	0.013	28.183	0.375	0.375	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.012	-0.002	28.066	-0.354	-0.354	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.008	-0.006	27.877	0.395	0.395	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.034	0.008	29.783	-0.191	-0.191	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.030	-0.052	31.863	0.119	0.119	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.118	-0.081	28.035	-0.282	-0.282	0.000	0.000	0.000	0.000
188	A	188	CYS	0	-0.068	-0.018	28.271	-0.537	-0.537	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.040	0.020	26.480	0.308	0.308	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.017	-0.021	27.742	-0.263	-0.263	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.987	0.968	31.037	8.384	8.384	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.039	-0.011	32.026	0.114	0.114	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.842	-0.908	34.866	-8.097	-8.097	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.006	-0.015	33.832	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.022	0.027	39.397	0.067	0.067	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.036	0.009	39.847	-0.157	-0.157	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.898	41.353	-7.233	-7.233	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.036	0.009	39.092	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.004	0.011	35.463	-0.229	-0.229	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.048	-0.016	36.588	-0.204	-0.204	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.008	37.504	-0.203	-0.203	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.024	-0.001	31.664	-0.198	-0.198	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.018	-0.027	32.918	-0.381	-0.381	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.047	0.022	32.905	-0.220	-0.220	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.773	0.866	31.717	9.268	9.268	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.031	-0.022	27.519	-0.301	-0.301	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.049	-0.005	28.727	-0.114	-0.114	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.834	-0.937	30.278	-9.440	-9.440	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.010	0.018	28.543	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.070	-0.041	27.496	-0.222	-0.222	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.012	-0.019	28.303	-0.150	-0.150	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.794	-0.874	31.849	-8.559	-8.559	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.009	-0.008	26.920	0.052	0.052	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.024	-0.010	29.573	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.831	0.902	31.556	8.611	8.611	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.005	0.005	32.306	0.149	0.149	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.852	0.932	25.748	11.600	11.600	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.023	0.025	32.595	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.045	0.020	33.908	0.177	0.177	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.035	-0.013	30.915	-0.139	-0.139	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.018	-0.008	28.034	-0.427	-0.427	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.036	0.010	25.747	0.150	0.150	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.007	0.001	23.526	-0.072	-0.072	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.023	0.015	21.341	-0.122	-0.122	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.055	0.025	19.706	-0.768	-0.768	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.041	0.015	18.916	-0.753	-0.753	0.000	0.000	0.000	0.000
227	A	227	MET	0	0.029	0.025	16.784	-0.116	-0.116	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.017	0.011	15.382	-0.852	-0.852	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.011	0.006	14.141	-1.283	-1.283	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.004	0.003	14.381	-0.986	-0.986	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.017	0.006	13.196	-0.485	-0.485	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.004	0.000	9.974	-1.763	-1.763	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.840	0.894	9.587	15.520	15.520	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.013	0.000	10.723	-1.279	-1.279	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.033	0.009	5.490	-1.347	-1.347	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.030	-0.022	6.072	-4.649	-4.649	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.024	-0.007	7.461	-2.139	-2.139	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.019	0.010	7.406	-0.087	-0.087	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.009	0.007	7.456	1.338	1.338	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.048	-0.031	6.769	2.608	2.608	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.852	0.942	9.924	23.070	23.070	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.827	-0.927	11.926	-17.334	-17.334	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.013	0.007	15.165	-0.181	-0.181	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.060	-0.024	11.132	0.441	0.441	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.011	0.007	14.449	0.254	0.254	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.751	-0.829	13.304	-19.397	-19.397	0.000	0.000	0.000	0.000
251	A	251	CYS	0	-0.046	0.002	16.619	0.777	0.777	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.036	-0.032	16.039	-0.891	-0.891	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.011	-0.005	18.146	0.567	0.567	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.057	0.032	17.331	-0.580	-0.580	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.827	0.903	20.011	12.206	12.206	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.008	0.000	22.415	-0.122	-0.122	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.026	-0.007	23.896	0.088	0.088	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.885	-0.931	26.062	-10.858	-10.858	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.033	-0.021	28.881	0.254	0.254	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.824	-0.885	31.009	-8.754	-8.754	0.000	0.000	0.000	0.000
261	A	261	CYS	0	-0.026	-0.014	29.821	0.147	0.147	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.018	-0.005	28.083	-0.300	-0.300	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.033	0.009	21.898	-0.275	-0.275	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.062	0.021	23.821	0.451	0.451	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.030	0.004	22.012	-0.842	-0.842	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.002	-0.011	21.807	0.805	0.805	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.025	0.000	20.352	-0.738	-0.738	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.029	-0.011	16.672	0.343	0.343	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.021	0.018	16.066	-0.458	-0.458	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.013	-0.018	11.271	-0.111	-0.111	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.048	0.012	11.851	0.287	0.287	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.830	0.891	8.961	28.097	28.097	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.830	0.914	9.990	16.914	16.914	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.055	0.040	10.734	1.256	1.256	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.033	-0.010	11.854	0.024	0.024	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.922	-0.935	15.136	-15.258	-15.258	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.894	0.916	16.864	15.255	15.255	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.019	0.008	19.474	-0.689	-0.689	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.024	-0.016	20.629	0.326	0.326	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.050	0.041	23.740	0.470	0.470	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	-0.004	25.956	-0.247	-0.247	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.044	0.046	28.690	0.030	0.030	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.901	0.945	29.940	8.601	8.601	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.038	0.038	32.384	-0.145	-0.145	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.032	-0.039	34.542	0.350	0.350	0.000	0.000	0.000	0.000
286	A	286	PRO	0	0.066	0.012	37.589	-0.102	-0.102	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.051	0.016	36.154	0.050	0.050	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.707	-0.818	33.318	-9.219	-9.219	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.873	-0.930	35.365	-7.931	-7.931	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.768	0.872	37.028	7.819	7.819	0.000	0.000	0.000	0.000
291	A	291	MET	0	0.026	0.031	33.849	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.024	0.006	31.658	-0.120	-0.120	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.024	-0.010	34.088	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.852	-0.919	36.845	-8.183	-8.183	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.070	0.052	32.189	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.027	-0.018	32.000	-0.207	-0.207	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.004	-0.004	33.813	-0.116	-0.116	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.825	-0.905	33.211	-8.814	-8.814	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.027	0.004	27.764	-0.245	-0.245	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.866	0.912	30.465	8.395	8.395	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.003	0.009	32.561	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	302	SER	0	-0.012	-0.023	28.997	-0.092	-0.092	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.009	0.006	26.879	-0.223	-0.223	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.817	0.897	28.932	9.365	9.365	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.879	0.945	31.185	9.418	9.418	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.001	-0.009	27.349	-0.055	-0.055	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.855	-0.938	27.858	-10.056	-10.056	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.847	-0.933	28.945	-8.845	-8.845	0.000	0.000	0.000	0.000
309	A	309	PHE	0	-0.006	0.007	27.515	0.154	0.154	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.022	0.008	25.473	0.044	0.044	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.740	0.880	28.818	9.494	9.494	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.061	-0.037	31.988	0.521	0.521	0.000	0.000	0.000	0.000
313	A	313	MET	-1	-0.945	-0.947	29.338	-10.189	-10.189	0.000	0.000	0.000	0.000

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