FMO DATABASE

FMODB ID: QKGGY

Calculation Name: 1S3I-A-Xray547

Preferred Name: Cytosolic 10-formyltetrahydrofolate dehydrogenase

Target Type: SINGLE PROTEIN

Ligand Name: beta-mercaptoethanol

Ligand 3-letter code: BME

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S3I

Chain ID: A

ChEMBL ID: CHEMBL3414419

UniProt ID: P28037

Base Structure: X-ray

Registration Date: 2025-10-03

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4220855.564514
FMO2-HF: Nuclear repulsion	4102277.516666
FMO2-HF: Total energy	-118578.047849
FMO2-MP2: Total energy	-118923.748654

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:MET)

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

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.
-221.987	-211.656	30.629	-14.775	-26.182	-0.142

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / 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	3	ILE	0	0.006	0.000	2.260	3.606	5.706	1.560	-0.989	-2.672	-0.004
4	A	4	ALA	0	0.025	0.020	4.944	3.579	3.637	-0.001	-0.006	-0.051	0.000
24	A	24	HIS	0	-0.031	-0.007	2.039	-47.652	-47.726	9.722	-4.515	-5.134	-0.059
25	A	25	GLU	-1	-0.828	-0.898	3.316	-29.866	-29.083	0.009	-0.201	-0.590	-0.001
26	A	26	VAL	0	-0.022	-0.019	5.338	-2.193	-2.199	-0.001	-0.012	0.020	0.000
79	A	79	GLU	-1	-0.875	-0.936	2.120	-76.691	-73.905	8.207	-5.467	-5.525	-0.054
80	A	80	LEU	0	-0.011	-0.017	2.742	1.513	2.964	0.673	-0.362	-1.763	0.000
81	A	81	ASN	0	0.002	0.032	5.288	-3.565	-3.564	-0.001	-0.018	0.018	0.000
100	A	100	HIS	0	-0.017	-0.004	3.081	1.560	2.121	2.301	-0.702	-2.160	-0.001
180	A	180	VAL	0	0.012	-0.002	2.185	-1.678	-2.001	2.192	-0.388	-1.480	-0.001
181	A	181	ARG	1	0.806	0.896	2.606	19.379	20.466	1.045	-0.840	-1.291	-0.011
182	A	182	LEU	0	0.014	0.003	4.931	-0.683	-0.598	-0.001	-0.004	-0.080	0.000
183	A	183	ILE	0	-0.026	-0.013	2.359	-0.004	0.407	2.532	-0.612	-2.331	-0.005
184	A	184	ALA	0	-0.074	-0.034	2.181	-1.774	-0.194	2.281	-1.101	-2.760	-0.005
185	A	185	GLU	-1	-0.930	-0.965	3.171	-25.770	-25.939	0.111	0.442	-0.383	-0.001
5	A	5	VAL	0	-0.001	0.002	8.464	-0.319	-0.319	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.018	-0.016	10.903	1.650	1.650	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.023	-0.004	13.972	0.278	0.278	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.005	0.016	16.564	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.018	-0.006	19.010	-0.514	-0.514	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.064	0.025	18.662	-0.617	-0.617	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.058	0.000	14.972	-0.597	-0.597	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.001	-0.004	14.476	-1.020	-1.020	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.053	0.029	14.102	-0.783	-0.783	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.950	15.219	-17.291	-17.291	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.048	-0.018	9.887	-1.243	-1.243	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.019	-0.049	10.670	-3.686	-3.686	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.033	-0.022	10.580	-1.842	-1.842	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.061	-0.029	11.511	-1.530	-1.530	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.015	0.003	5.638	-1.763	-1.763	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.900	0.948	6.342	20.024	20.024	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.904	0.954	8.447	21.911	21.911	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.908	-0.945	6.724	-31.224	-31.224	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	0.014	5.990	-3.614	-3.614	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.005	0.008	7.219	3.681	3.681	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.010	-0.002	9.138	3.138	3.138	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.028	-0.001	10.915	-1.770	-1.770	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.031	-0.022	12.185	1.702	1.702	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.036	0.005	16.050	0.253	0.253	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.042	-0.025	19.131	0.465	0.465	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.032	-0.021	22.905	-0.126	-0.126	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.802	-0.893	25.490	-12.321	-12.321	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.877	0.921	27.494	10.141	10.141	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.892	-0.939	30.472	-9.302	-9.302	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.007	-0.002	32.563	0.138	0.138	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.859	0.938	29.175	9.568	9.568	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.063	0.034	24.615	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.778	-0.897	20.386	-14.840	-14.840	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.030	-0.015	21.073	-0.297	-0.297	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.858	-0.934	15.072	-21.009	-21.009	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.021	0.007	17.195	-0.774	-0.774	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.033	-0.023	19.079	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.873	-0.934	16.710	-16.613	-16.613	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.047	0.026	14.946	-0.323	-0.323	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.902	-0.965	16.109	-14.544	-14.544	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.779	0.884	19.356	14.995	14.995	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.803	-0.862	14.424	-21.318	-21.318	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.052	-0.013	15.486	-0.912	-0.912	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.036	-0.007	12.056	-0.641	-0.641	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.025	-0.016	13.109	1.476	1.476	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.017	0.026	14.815	-0.968	-0.968	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.038	-0.021	14.632	1.331	1.331	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.877	0.938	18.900	13.383	13.383	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.024	0.011	18.240	0.751	0.751	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.014	-0.007	22.820	0.054	0.054	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.931	0.946	25.066	10.551	10.551	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.111	0.064	15.673	0.108	0.108	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.927	0.964	22.707	12.149	12.149	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.038	-0.011	25.684	0.326	0.326	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.932	0.953	29.420	9.046	9.046	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.039	0.028	28.788	0.099	0.099	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.034	0.025	24.664	-0.469	-0.469	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.020	-0.015	21.738	0.126	0.126	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.003	0.003	23.682	0.434	0.434	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.029	-0.004	22.752	-0.523	-0.523	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.867	-0.911	22.506	-13.210	-13.210	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.035	0.013	19.943	-0.457	-0.457	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.003	0.003	18.246	-0.867	-0.867	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.015	-0.006	17.574	-0.840	-0.840	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.839	0.904	17.789	12.921	12.921	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.009	-0.018	10.145	-0.314	-0.314	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.004	-0.011	13.200	-2.221	-2.221	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.044	-0.020	13.709	-0.801	-0.801	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.025	-0.003	10.486	-0.250	-0.250	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.020	0.001	9.780	-2.126	-2.126	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.022	-0.010	6.205	-3.830	-3.830	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.023	-0.007	5.928	0.580	0.580	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.000	0.002	8.444	1.040	1.040	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.003	0.011	11.521	0.909	0.909	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.039	-0.018	13.548	1.278	1.278	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.035	-0.007	16.858	0.190	0.190	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.010	0.003	18.653	0.457	0.457	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.023	-0.006	21.332	0.725	0.725	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.010	-0.005	20.188	-0.506	-0.506	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.008	0.011	15.661	0.363	0.363	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.046	-0.021	18.597	0.264	0.264	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.080	0.060	17.293	-0.885	-0.885	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.844	-0.939	17.369	-13.790	-13.790	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.038	-0.018	13.998	-0.429	-0.429	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.007	-0.007	13.215	-1.426	-1.426	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.021	-0.021	12.236	-1.290	-1.290	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.022	0.017	12.695	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.014	0.014	7.251	-0.542	-0.542	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.947	0.974	5.534	31.974	31.974	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.020	0.017	6.863	0.709	0.709	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.001	-0.032	7.931	-2.309	-2.309	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.009	0.009	5.511	1.242	1.242	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.008	0.006	9.031	-0.614	-0.614	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.035	-0.020	12.282	0.378	0.378	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.801	0.887	14.023	13.598	13.598	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.027	-0.006	17.622	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.008	-0.031	20.174	0.488	0.488	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.029	0.006	20.233	-0.617	-0.617	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.010	0.017	17.609	0.400	0.400	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.081	0.042	21.238	-0.226	-0.226	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.833	0.890	23.219	9.571	9.571	0.000	0.000	0.000	0.000
113	A	113	HIS	1	0.720	0.852	24.219	9.418	9.418	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.808	0.878	22.451	10.717	10.717	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.016	-0.004	23.240	0.468	0.468	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.025	-0.023	23.504	-0.269	-0.269	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.013	0.006	24.581	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.048	0.033	23.582	0.360	0.360	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.030	0.024	23.282	0.208	0.208	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.038	-0.027	26.655	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	TRP	0	0.030	-0.007	29.163	0.402	0.402	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.042	-0.016	26.977	0.102	0.102	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.048	-0.012	29.509	0.203	0.203	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.031	-0.009	32.403	0.272	0.272	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.031	-0.023	32.801	0.116	0.116	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.015	0.025	34.660	0.130	0.130	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.775	-0.849	29.770	-9.235	-9.235	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.947	0.950	31.538	7.899	7.899	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.847	0.914	27.021	10.114	10.114	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.060	0.037	26.099	0.062	0.062	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.007	-0.023	22.194	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.058	-0.017	14.309	0.176	0.176	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.031	0.008	15.310	0.144	0.144	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.021	-0.009	9.268	-0.130	-0.130	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.001	-0.003	12.556	0.278	0.278	0.000	0.000	0.000	0.000
136	A	136	TRP	0	-0.027	-0.044	6.748	-1.587	-1.587	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.045	-0.029	11.476	1.135	1.135	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.788	-0.891	13.581	-13.859	-13.859	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.936	-0.990	16.756	-12.673	-12.673	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.009	0.014	19.783	0.604	0.604	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.061	-0.043	20.291	-0.385	-0.385	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.786	-0.910	18.777	-12.697	-12.697	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.003	-0.010	19.846	0.252	0.252	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.038	0.042	16.221	0.110	0.110	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.825	-0.910	14.096	-14.950	-14.950	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.008	0.004	13.867	-1.049	-1.049	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.047	0.000	7.089	-0.215	-0.215	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.027	-0.024	10.435	0.195	0.195	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.030	-0.028	13.509	0.363	0.363	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.845	0.923	16.764	14.481	14.481	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.806	-0.877	19.175	-10.686	-10.686	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.108	-0.068	22.908	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.852	-0.917	25.587	-8.818	-8.818	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.029	-0.009	28.985	-0.291	-0.291	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.046	0.024	31.049	0.284	0.284	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.045	0.005	34.057	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.775	-0.864	37.123	-7.430	-7.430	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.813	-0.849	30.998	-9.784	-9.784	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.024	0.012	32.827	0.055	0.055	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.026	0.009	28.061	-0.277	-0.277	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.022	-0.019	28.108	-0.410	-0.410	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.061	-0.041	28.416	-0.252	-0.252	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.041	0.027	25.859	-0.304	-0.304	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.023	0.006	20.112	-0.421	-0.421	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.008	-0.014	23.687	-0.734	-0.734	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.793	0.874	24.871	10.000	10.000	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.007	-0.012	21.200	-0.106	-0.106	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.001	0.011	20.474	-0.657	-0.657	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.028	0.038	18.994	-0.749	-0.749	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.006	0.007	18.210	-0.913	-0.913	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.807	-0.892	17.794	-15.705	-15.705	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.046	0.028	15.679	-0.775	-0.775	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.009	0.000	13.655	-1.299	-1.299	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.838	0.902	12.246	14.076	14.076	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.004	0.008	11.966	-1.190	-1.190	0.000	0.000	0.000	0.000
176	A	176	MET	0	0.028	0.019	8.513	-1.260	-1.260	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.004	0.001	7.628	-2.631	-2.631	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.030	0.023	7.236	-3.254	-3.254	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.009	0.002	7.228	-0.856	-0.856	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.039	-0.009	6.005	2.752	2.752	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.038	-0.025	7.956	1.847	1.847	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.029	-0.007	6.779	1.456	1.456	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.011	0.006	8.906	0.826	0.826	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.912	0.948	10.292	17.395	17.395	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.036	-0.010	13.551	0.782	0.782	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.029	0.012	17.021	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.022	-0.008	18.094	0.863	0.863	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.004	0.005	21.178	0.164	0.164	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.775	-0.881	24.953	-10.540	-10.540	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.954	-0.971	27.601	-8.562	-8.562	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.023	-0.013	27.728	-0.220	-0.220	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.030	-0.002	26.528	-0.168	-0.168	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.082	-0.064	26.988	0.267	0.267	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.019	0.016	26.319	-0.271	-0.271	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.791	-0.855	28.164	-9.276	-9.276	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.010	0.013	28.751	-0.275	-0.275	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.023	-0.022	27.810	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.029	-0.021	30.286	0.318	0.318	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.827	0.907	32.327	8.045	8.045	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.882	0.919	34.498	7.890	7.890	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.839	-0.906	37.669	-7.635	-7.635	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.023	-0.008	35.346	0.145	0.145	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.051	0.032	36.966	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.928	0.975	38.601	6.656	6.656	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.006	-0.005	42.085	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.004	0.010	43.327	0.250	0.250	0.000	0.000	0.000	0.000
213	A	213	TRP	0	0.044	-0.008	45.243	-0.095	-0.095	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.891	-0.911	48.184	-5.880	-5.880	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.056	-0.050	42.204	-0.189	-0.189	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.053	0.037	45.286	0.060	0.060	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.031	0.003	45.374	-0.147	-0.147	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.934	-0.969	40.422	-7.337	-7.337	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.004	0.006	40.848	-0.198	-0.198	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.005	0.011	40.812	-0.174	-0.174	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.007	0.009	39.159	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.018	0.010	37.141	-0.276	-0.276	0.000	0.000	0.000	0.000
223	A	223	TRP	0	-0.007	0.009	36.431	-0.297	-0.297	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.014	-0.007	37.316	-0.179	-0.179	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.840	0.912	34.302	8.158	8.158	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.049	0.018	32.873	-0.300	-0.300	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.017	-0.010	32.846	-0.350	-0.350	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.826	-0.901	34.585	-8.467	-8.467	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.886	0.932	32.392	8.601	8.601	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.015	0.029	30.537	0.198	0.198	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.000	-0.004	31.931	-0.142	-0.142	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.060	0.010	34.656	0.214	0.214	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.026	0.021	37.353	0.100	0.100	0.000	0.000	0.000	0.000
234	A	234	TRP	0	-0.048	-0.038	39.698	0.168	0.168	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.022	0.025	43.237	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.861	-0.920	46.758	-6.374	-6.374	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.009	-0.017	49.604	0.083	0.083	0.000	0.000	0.000	0.000
238	A	238	CYS	0	-0.012	-0.003	52.093	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.009	0.001	54.418	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	GLN	0	0.015	0.017	49.875	-0.116	-0.116	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.802	0.896	44.111	6.674	6.674	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	0.009	46.916	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.020	-0.007	40.103	-0.126	-0.126	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.002	-0.009	42.055	0.100	0.100	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.003	-0.003	36.969	-0.198	-0.198	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.069	-0.057	38.124	0.018	0.018	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.005	-0.022	39.688	0.241	0.241	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.086	-0.085	40.318	-0.098	-0.098	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.083	0.047	41.651	0.161	0.161	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.047	-0.017	44.224	0.284	0.284	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.014	-0.005	45.987	0.067	0.067	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.005	0.008	49.271	0.195	0.195	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.017	0.005	51.232	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.059	-0.024	49.375	0.063	0.063	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.023	-0.004	53.559	0.053	0.053	0.000	0.000	0.000	0.000
256	A	256	THR	0	0.030	0.008	54.834	-0.072	-0.072	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.062	0.029	56.750	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	-0.006	57.473	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.905	-0.938	58.493	-5.147	-5.147	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.002	-0.009	57.311	-0.117	-0.117	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.020	0.002	51.801	0.026	0.026	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.031	-0.021	55.186	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.005	0.006	50.075	-0.072	-0.072	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.025	-0.022	52.921	0.058	0.058	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.008	0.004	52.097	-0.114	-0.114	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.011	0.008	51.460	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	267	HIS	0	-0.018	0.003	52.398	0.150	0.150	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.814	0.890	54.120	5.521	5.521	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.032	-0.015	54.159	-0.097	-0.097	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.094	0.053	53.081	-0.112	-0.112	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.060	-0.031	53.676	0.085	0.085	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.010	0.008	52.832	-0.134	-0.134	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.007	0.009	52.293	0.095	0.095	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.902	0.920	53.107	5.664	5.664	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.053	-0.033	49.859	-0.065	-0.065	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.001	0.004	48.506	-0.174	-0.174	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.005	0.013	48.354	0.145	0.145	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.027	-0.009	48.740	-0.134	-0.134	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.006	0.003	46.451	0.094	0.094	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.007	-0.016	50.138	0.017	0.017	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.048	0.037	49.110	-0.050	-0.050	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.058	-0.062	49.357	0.085	0.085	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.800	-0.898	48.771	-6.105	-6.105	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.875	-0.923	52.040	-5.381	-5.381	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.907	0.964	49.418	6.010	6.010	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.029	-0.021	50.172	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.016	0.005	44.137	-0.083	-0.083	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.037	-0.013	45.753	0.120	0.120	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.006	0.010	43.378	-0.198	-0.198	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.996	0.994	41.794	7.428	7.428	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.062	-0.026	42.086	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.047	0.025	43.901	-0.041	-0.041	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.092	-0.057	40.622	-0.154	-0.154	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.019	0.017	44.537	0.022	0.022	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.815	-0.904	45.464	-6.716	-6.716	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.884	-0.937	45.954	-6.548	-6.548	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.010	0.011	43.665	-0.083	-0.083	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.907	0.962	44.013	6.421	6.421	0.000	0.000	0.000	0.000
299	A	299	MET	0	0.022	0.010	41.047	0.050	0.050	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.014	0.000	44.722	0.159	0.159	0.000	0.000	0.000	0.000
301	A	301	PRO	0	0.020	0.012	45.675	-0.140	-0.140	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.005	-0.012	46.884	0.124	0.124	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.029	-0.009	48.625	0.084	0.084	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.001	0.001	50.805	0.051	0.051	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.033	0.011	50.762	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.002	-0.016	52.852	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	307	LYS	0	-0.065	-0.014	53.177	0.259	0.259	0.000	0.000	0.000	0.000

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