FMO DATABASE

FMODB ID: QMY1Y

Calculation Name: 3CMC-O-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | glyceraldehyde-3-phosphate | 1,2-ethanediol

Ligand 3-letter code: NAD | G3H | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CMC

Chain ID: O

ChEMBL ID:

UniProt ID: P00362

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	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4917481.845992
FMO2-HF: Nuclear repulsion	4791654.766298
FMO2-HF: Total energy	-125827.079694
FMO2-MP2: Total energy	-126195.662374

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.
-199.055	-196.815	22.948	-12.431	-12.758	-0.153

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 : 0.750 / q_NPA : 0.869

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	LYS	1	0.939	0.983	3.698	28.113	29.252	-0.001	-0.560	-0.578	0.000
24	A	23	PRO	0	0.043	0.031	4.098	-5.444	-5.107	-0.001	-0.177	-0.159	-0.001
25	A	24	ASP	-1	-0.849	-0.929	1.916	-90.584	-88.934	8.916	-5.492	-5.074	-0.061
26	A	25	ILE	0	-0.034	-0.018	1.913	-26.719	-28.971	11.699	-4.844	-4.604	-0.075
27	A	26	GLU	-1	-0.889	-0.932	2.353	-68.204	-66.874	2.331	-1.339	-2.321	-0.016
28	A	27	VAL	0	-0.029	-0.003	3.652	5.940	5.976	0.004	-0.019	-0.022	0.000
4	A	3	VAL	0	-0.012	-0.014	5.837	5.366	5.366	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.046	0.027	8.104	0.583	0.583	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.055	-0.024	11.409	0.146	0.146	0.000	0.000	0.000	0.000
7	A	6	ASN	0	0.026	-0.009	14.078	0.930	0.930	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.056	0.024	17.785	0.422	0.422	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.033	0.021	14.482	-0.538	-0.538	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.016	0.002	19.021	0.622	0.622	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.689	0.784	20.069	12.850	12.850	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.039	0.031	17.294	-0.279	-0.279	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.081	0.049	15.980	-0.917	-0.917	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.850	0.905	15.070	13.529	13.529	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.061	-0.034	16.103	-1.178	-1.178	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.052	0.014	11.591	-0.837	-0.837	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.030	0.015	11.114	-2.277	-2.277	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.903	0.946	11.369	15.523	15.523	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.015	-0.003	12.022	-0.262	-0.262	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.012	-0.003	7.350	-1.434	-1.434	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.043	-0.016	7.364	-3.887	-3.887	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.834	0.923	9.687	22.241	22.241	0.000	0.000	0.000	0.000
23	A	22	ASN	0	0.006	0.008	5.411	-5.466	-5.466	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.021	0.006	6.542	0.934	0.934	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.010	0.001	9.104	2.703	2.703	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.040	-0.015	12.507	-0.959	-0.959	0.000	0.000	0.000	0.000
32	A	31	ASN	0	0.027	0.012	15.194	0.960	0.960	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.842	-0.920	18.659	-14.184	-14.184	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.074	-0.046	21.842	0.440	0.440	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.019	-0.010	24.296	0.685	0.685	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.758	-0.856	24.154	-12.320	-12.320	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.068	0.029	21.232	-0.279	-0.279	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.016	-0.009	22.133	-0.564	-0.564	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.040	-0.038	24.553	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.022	-0.014	19.326	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.049	0.024	20.056	-0.526	-0.526	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.042	-0.022	21.099	-0.255	-0.255	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.009	-0.021	22.859	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.034	0.002	15.590	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.898	0.977	19.780	13.282	13.282	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.003	-0.016	21.670	0.211	0.211	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.709	-0.830	22.291	-13.922	-13.922	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.021	-0.025	24.615	0.072	0.072	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.058	-0.012	25.194	0.422	0.422	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.778	0.871	22.207	13.970	13.970	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.065	0.054	23.835	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.893	0.950	22.673	13.020	13.020	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.017	-0.011	16.253	-0.146	-0.146	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.937	-0.963	18.174	-16.160	-16.160	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.013	-0.013	15.868	-1.251	-1.251	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.968	-0.969	17.534	-14.765	-14.765	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.023	-0.025	17.188	-0.966	-0.966	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.043	-0.030	18.949	1.110	1.110	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.025	0.005	19.556	-0.710	-0.710	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.044	-0.025	19.203	1.303	1.303	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.015	0.008	20.998	-0.358	-0.358	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.016	-0.010	21.821	0.560	0.560	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.011	-0.022	16.794	-0.185	-0.185	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.004	-0.001	15.586	0.860	0.860	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.003	0.001	15.417	-1.060	-1.060	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.005	-0.016	12.941	1.094	1.094	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.015	0.008	12.925	-0.313	-0.313	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.036	0.024	13.524	-1.072	-1.072	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.855	0.924	6.045	42.634	42.634	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.824	-0.885	12.064	-16.628	-16.628	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.056	-0.025	10.147	-1.958	-1.958	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.009	0.004	12.963	1.814	1.814	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	-0.006	15.287	-0.619	-0.619	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.842	0.930	16.250	18.251	18.251	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.026	-0.005	20.059	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.870	-0.920	22.406	-11.908	-11.908	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.909	0.942	23.793	10.584	10.584	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.812	-0.901	26.223	-11.668	-11.668	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.007	-0.026	21.775	-0.258	-0.258	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.799	-0.877	21.873	-12.113	-12.113	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.070	-0.040	23.367	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.041	-0.003	18.399	-0.276	-0.276	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.041	0.037	18.380	-0.886	-0.886	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.031	-0.028	13.788	-1.431	-1.431	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.038	0.023	14.055	-1.601	-1.601	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.965	-0.983	15.076	-16.224	-16.224	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.040	-0.016	12.551	-0.093	-0.093	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.045	-0.020	10.929	-2.558	-2.558	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.067	-0.039	9.578	-3.694	-3.694	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.801	-0.890	8.418	-29.354	-29.354	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.014	-0.016	7.761	2.738	2.738	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.026	0.014	10.514	-1.332	-1.332	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.004	-0.005	11.401	0.989	0.989	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.733	-0.816	14.035	-14.933	-14.933	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.007	-0.024	17.613	0.080	0.080	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.043	-0.044	19.290	0.883	0.883	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.044	-0.017	22.532	0.624	0.624	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.850	0.920	24.696	11.442	11.442	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.023	0.012	22.588	0.537	0.537	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.012	0.005	23.404	-0.370	-0.370	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.861	0.935	24.903	10.891	10.891	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.857	0.903	23.741	12.513	12.513	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.867	-0.948	25.162	-11.129	-11.129	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.903	-0.940	25.661	-11.340	-11.340	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	-0.013	20.928	-0.407	-0.407	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.001	-0.008	20.807	-0.825	-0.825	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.857	0.911	22.037	11.341	11.341	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.004	-0.004	17.396	-0.555	-0.555	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.041	-0.018	17.035	-0.723	-0.723	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.953	-0.965	19.345	-12.744	-12.744	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.030	0.001	19.686	0.087	0.087	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.006	-0.020	18.050	-0.693	-0.693	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.035	-0.008	14.276	-1.206	-1.206	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.792	0.890	10.436	27.937	27.937	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.784	0.877	12.240	21.093	21.093	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.004	0.006	13.994	-0.791	-0.791	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.002	0.010	11.690	0.644	0.644	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.004	-0.005	15.701	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.023	-0.025	17.900	0.101	0.101	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.035	-0.022	19.233	0.631	0.631	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.029	-0.004	22.655	-0.270	-0.270	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.024	0.031	23.310	0.100	0.100	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.891	0.940	25.442	10.527	10.527	0.000	0.000	0.000	0.000
124	A	123	ASN	0	-0.002	0.005	27.131	0.083	0.083	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.803	-0.880	22.472	-12.493	-12.493	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.760	-0.848	21.178	-13.859	-13.859	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.016	-0.004	19.760	0.299	0.299	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.033	-0.033	21.377	-0.633	-0.633	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.038	-0.016	17.507	0.237	0.237	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.018	-0.009	20.267	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.010	0.003	13.601	0.376	0.376	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.006	-0.003	18.332	0.309	0.309	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.043	-0.016	20.481	0.654	0.654	0.000	0.000	0.000	0.000
134	A	133	ASN	0	0.039	0.007	21.557	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	134	GLN	0	0.112	0.061	15.946	0.481	0.481	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.854	-0.913	17.620	-14.191	-14.191	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.824	0.900	19.650	13.053	13.053	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.022	-0.004	12.999	0.358	0.358	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.817	-0.902	17.901	-14.981	-14.981	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.001	0.005	14.109	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.920	0.947	15.923	16.556	16.556	0.000	0.000	0.000	0.000
142	A	140	ALA	0	-0.015	-0.007	19.019	0.339	0.339	0.000	0.000	0.000	0.000
143	A	141	HIS	0	-0.014	0.003	18.219	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	142	HIS	0	0.037	0.014	16.980	-2.052	-2.052	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.003	0.000	17.469	-0.790	-0.790	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.007	0.009	15.549	0.730	0.730	0.000	0.000	0.000	0.000
147	A	145	SER	0	-0.030	-0.015	18.639	-0.227	-0.227	0.000	0.000	0.000	0.000
148	A	146	ASN	0	0.052	0.023	17.024	-0.523	-0.523	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.083	0.039	19.134	0.412	0.412	0.000	0.000	0.000	0.000
150	A	148	SER	0	-0.004	0.014	22.292	-0.285	-0.285	0.000	0.000	0.000	0.000
151	A	149	CYS	-1	-0.741	-0.748	22.955	-12.264	-12.264	0.000	0.000	0.000	0.000
152	A	150	THR	0	-0.003	-0.069	23.936	0.127	0.127	0.000	0.000	0.000	0.000
153	A	151	THR	0	-0.033	-0.025	25.078	0.439	0.439	0.000	0.000	0.000	0.000
154	A	152	ASN	0	-0.023	-0.030	20.120	-0.474	-0.474	0.000	0.000	0.000	0.000
155	A	153	CYS	0	-0.019	0.015	23.349	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	154	LEU	0	0.011	0.012	26.050	0.162	0.162	0.000	0.000	0.000	0.000
157	A	155	ALA	0	-0.004	0.001	25.623	0.213	0.213	0.000	0.000	0.000	0.000
158	A	156	PRO	0	0.028	0.007	23.610	0.216	0.216	0.000	0.000	0.000	0.000
159	A	157	PHE	0	0.042	0.018	26.229	0.186	0.186	0.000	0.000	0.000	0.000
160	A	158	ALA	0	-0.017	-0.008	29.755	0.342	0.342	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.819	0.895	25.127	11.868	11.868	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.029	0.025	28.908	0.274	0.274	0.000	0.000	0.000	0.000
163	A	161	LEU	0	-0.003	-0.011	31.394	0.304	0.304	0.000	0.000	0.000	0.000
164	A	162	HIS	0	-0.038	-0.026	33.298	0.383	0.383	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.838	-0.916	29.250	-10.572	-10.572	0.000	0.000	0.000	0.000
166	A	164	GLN	0	-0.039	-0.002	32.390	0.404	0.404	0.000	0.000	0.000	0.000
167	A	165	PHE	0	0.005	-0.017	36.199	0.240	0.240	0.000	0.000	0.000	0.000
168	A	166	GLY	0	0.019	0.037	37.735	0.262	0.262	0.000	0.000	0.000	0.000
169	A	167	ILE	0	-0.023	-0.017	35.127	0.177	0.177	0.000	0.000	0.000	0.000
170	A	168	VAL	0	0.001	0.003	38.996	0.007	0.007	0.000	0.000	0.000	0.000
171	A	169	ARG	1	0.909	0.933	40.553	6.937	6.937	0.000	0.000	0.000	0.000
172	A	170	GLY	0	0.062	0.033	39.225	0.040	0.040	0.000	0.000	0.000	0.000
173	A	171	MET	0	-0.095	-0.047	38.810	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	172	MET	0	0.017	0.025	32.574	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	173	THR	0	-0.013	-0.008	36.951	0.144	0.144	0.000	0.000	0.000	0.000
176	A	174	THR	0	-0.027	-0.017	30.909	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	175	VAL	0	0.030	0.020	34.004	0.166	0.166	0.000	0.000	0.000	0.000
178	A	176	HIS	1	0.790	0.831	27.735	10.660	10.660	0.000	0.000	0.000	0.000
179	A	177	SER	0	0.055	0.032	29.664	0.370	0.370	0.000	0.000	0.000	0.000
180	A	178	TYR	0	-0.005	0.027	31.217	-0.156	-0.156	0.000	0.000	0.000	0.000
181	A	179	THR	0	0.022	0.001	27.707	-0.256	-0.256	0.000	0.000	0.000	0.000
182	A	180	ASN	0	0.016	-0.011	27.181	0.496	0.496	0.000	0.000	0.000	0.000
183	A	181	ASP	-1	-0.863	-0.900	30.025	-9.806	-9.806	0.000	0.000	0.000	0.000
184	A	182	GLN	0	0.033	0.026	31.578	0.054	0.054	0.000	0.000	0.000	0.000
185	A	183	ARG	1	0.811	0.911	34.571	8.764	8.764	0.000	0.000	0.000	0.000
186	A	184	ILE	0	0.037	0.021	35.342	0.021	0.021	0.000	0.000	0.000	0.000
187	A	185	LEU	0	0.035	0.003	38.429	0.130	0.130	0.000	0.000	0.000	0.000
188	A	186	ASP	-1	-0.815	-0.893	41.721	-7.337	-7.337	0.000	0.000	0.000	0.000
189	A	187	LEU	0	0.023	0.015	39.593	0.086	0.086	0.000	0.000	0.000	0.000
190	A	188	PRO	0	0.012	0.004	41.158	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	190	HIS	0	0.019	0.015	34.297	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.957	0.980	35.639	9.029	9.029	0.000	0.000	0.000	0.000
193	A	192	ASP	-1	-0.775	-0.866	37.593	-8.168	-8.168	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.030	-0.007	39.470	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.925	0.976	39.842	7.516	7.516	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.825	0.885	31.604	9.569	9.569	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.021	-0.008	37.983	-0.136	-0.136	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.824	0.907	40.494	7.183	7.183	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.040	0.014	39.702	-0.237	-0.237	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.035	-0.028	35.812	0.043	0.043	0.000	0.000	0.000	0.000
201	A	200	ALA	0	-0.022	-0.010	37.769	-0.120	-0.120	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.874	-0.929	39.126	-7.270	-7.270	0.000	0.000	0.000	0.000
203	A	202	SER	0	-0.067	-0.044	41.344	0.255	0.255	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.011	0.020	40.432	-0.237	-0.237	0.000	0.000	0.000	0.000
205	A	204	ILE	0	-0.023	-0.014	38.635	0.175	0.175	0.000	0.000	0.000	0.000
206	A	205	PRO	0	0.008	-0.007	38.703	-0.220	-0.220	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.075	-0.047	35.532	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	207	THR	0	0.031	0.015	34.910	-0.127	-0.127	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.007	-0.006	31.837	-0.318	-0.318	0.000	0.000	0.000	0.000
210	A	209	GLY	0	-0.006	-0.011	28.980	0.120	0.120	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.047	0.029	29.170	-0.170	-0.170	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.029	0.001	30.275	0.151	0.151	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.938	0.964	33.367	8.508	8.508	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.011	0.009	28.524	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.054	0.029	28.693	-0.334	-0.334	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.015	0.002	29.395	-0.146	-0.146	0.000	0.000	0.000	0.000
217	A	216	LEU	0	-0.039	-0.023	26.809	0.100	0.100	0.000	0.000	0.000	0.000
218	A	217	VAL	0	-0.045	-0.017	23.917	-0.297	-0.297	0.000	0.000	0.000	0.000
219	A	218	LEU	0	0.041	0.018	26.329	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	219	PRO	0	0.017	0.007	28.791	0.400	0.400	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.871	-0.921	31.953	-8.942	-8.942	0.000	0.000	0.000	0.000
222	A	221	LEU	0	0.011	-0.003	32.054	0.308	0.308	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.949	0.968	34.645	8.877	8.877	0.000	0.000	0.000	0.000
224	A	223	GLY	0	-0.070	-0.035	35.801	0.225	0.225	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.869	0.964	37.253	8.211	8.211	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.056	0.037	33.473	0.075	0.075	0.000	0.000	0.000	0.000
227	A	226	ASN	0	-0.030	-0.034	36.915	-0.244	-0.244	0.000	0.000	0.000	0.000
228	A	227	GLY	0	0.041	0.016	36.613	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	228	MET	0	-0.045	-0.014	36.870	0.051	0.051	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.009	-0.007	33.715	-0.228	-0.228	0.000	0.000	0.000	0.000
231	A	230	MET	0	0.007	0.013	35.697	0.289	0.289	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.856	0.915	29.951	9.971	9.971	0.000	0.000	0.000	0.000
233	A	232	VAL	0	0.039	0.017	35.282	0.347	0.347	0.000	0.000	0.000	0.000
234	A	233	PRO	0	0.014	0.020	35.536	-0.315	-0.315	0.000	0.000	0.000	0.000
235	A	234	THR	0	-0.030	-0.033	32.759	0.129	0.129	0.000	0.000	0.000	0.000
236	A	235	PRO	0	-0.033	-0.017	29.842	-0.087	-0.087	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.061	-0.069	24.328	-0.415	-0.415	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.028	0.022	26.600	0.281	0.281	0.000	0.000	0.000	0.000
239	A	238	SER	0	-0.043	-0.011	28.263	0.519	0.519	0.000	0.000	0.000	0.000
240	A	239	VAL	0	0.038	0.018	29.784	-0.237	-0.237	0.000	0.000	0.000	0.000
241	A	240	VAL	0	-0.052	-0.026	30.123	0.207	0.207	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.787	-0.882	32.758	-8.141	-8.141	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.021	-0.018	34.282	0.014	0.014	0.000	0.000	0.000	0.000
244	A	243	VAL	0	0.020	0.002	36.881	0.100	0.100	0.000	0.000	0.000	0.000
245	A	244	ALA	0	-0.034	-0.030	38.618	-0.076	-0.076	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.906	-0.944	40.766	-6.802	-6.802	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.014	0.007	39.294	-0.190	-0.190	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.971	-0.992	41.596	-7.486	-7.486	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.860	0.932	41.234	7.873	7.873	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.949	-0.972	44.188	-6.445	-6.445	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.048	-0.018	41.297	-0.095	-0.095	0.000	0.000	0.000	0.000
252	A	251	THR	0	0.001	-0.014	44.260	0.068	0.068	0.000	0.000	0.000	0.000
253	A	252	VAL	0	0.000	-0.004	41.688	-0.189	-0.189	0.000	0.000	0.000	0.000
254	A	253	GLU	-1	-0.876	-0.948	40.719	-7.509	-7.509	0.000	0.000	0.000	0.000
255	A	254	GLU	-1	-0.833	-0.904	40.056	-7.524	-7.524	0.000	0.000	0.000	0.000
256	A	255	VAL	0	-0.005	0.003	37.450	-0.294	-0.294	0.000	0.000	0.000	0.000
257	A	256	ASN	0	0.016	-0.001	36.280	-0.503	-0.503	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.005	0.005	35.281	-0.318	-0.318	0.000	0.000	0.000	0.000
259	A	258	ALA	0	0.005	0.003	34.493	-0.275	-0.275	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.026	-0.022	31.778	-0.414	-0.414	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.902	0.971	30.578	8.846	8.846	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.018	0.005	30.212	-0.376	-0.376	0.000	0.000	0.000	0.000
263	A	262	ALA	0	0.003	0.004	27.980	-0.359	-0.359	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.043	-0.015	26.236	-0.560	-0.560	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.950	-0.991	25.723	-10.806	-10.806	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.007	-0.006	25.792	-0.207	-0.207	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.929	-0.968	23.877	-12.102	-12.102	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.009	0.002	22.347	-0.639	-0.639	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.965	1.014	21.862	12.859	12.859	0.000	0.000	0.000	0.000
270	A	269	GLY	0	-0.033	-0.014	19.428	-0.781	-0.781	0.000	0.000	0.000	0.000
271	A	270	ILE	0	-0.063	-0.035	17.593	-0.579	-0.579	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.029	-0.028	20.887	0.313	0.313	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.003	-0.007	24.502	-0.223	-0.223	0.000	0.000	0.000	0.000
274	A	273	TYR	0	-0.053	-0.074	26.362	0.205	0.205	0.000	0.000	0.000	0.000
275	A	274	SER	0	0.002	0.008	30.151	-0.151	-0.151	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.814	-0.891	32.555	-8.581	-8.581	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.906	-0.943	34.003	-8.632	-8.632	0.000	0.000	0.000	0.000
278	A	277	PRO	0	-0.029	-0.017	35.588	-0.146	-0.146	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.044	-0.006	31.473	0.047	0.047	0.000	0.000	0.000	0.000
280	A	279	VAL	0	-0.008	-0.017	34.328	0.154	0.154	0.000	0.000	0.000	0.000
281	A	280	SER	0	0.002	-0.011	31.592	-0.267	-0.267	0.000	0.000	0.000	0.000
282	A	281	ARG	1	0.915	0.937	30.215	9.601	9.601	0.000	0.000	0.000	0.000
283	A	282	ASP	-1	-0.775	-0.876	29.711	-10.001	-10.001	0.000	0.000	0.000	0.000
284	A	283	TYR	0	0.027	0.013	26.976	-0.537	-0.537	0.000	0.000	0.000	0.000
285	A	284	ASN	0	-0.051	-0.045	25.500	-0.847	-0.847	0.000	0.000	0.000	0.000
286	A	285	GLY	0	-0.032	-0.021	21.797	0.008	0.008	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.009	0.006	20.996	-0.854	-0.854	0.000	0.000	0.000	0.000
288	A	287	THR	0	0.013	-0.013	17.114	0.038	0.038	0.000	0.000	0.000	0.000
289	A	288	VAL	0	0.024	0.035	18.320	-0.869	-0.869	0.000	0.000	0.000	0.000
290	A	289	SER	0	-0.033	-0.024	20.449	-0.145	-0.145	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.019	-0.015	22.007	0.651	0.651	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.030	0.000	25.614	-0.377	-0.377	0.000	0.000	0.000	0.000
293	A	292	ILE	0	0.039	0.017	28.002	0.254	0.254	0.000	0.000	0.000	0.000
294	A	293	ASP	-1	-0.814	-0.887	31.453	-8.966	-8.966	0.000	0.000	0.000	0.000
295	A	294	ALA	0	0.029	0.012	34.449	0.220	0.220	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.014	0.001	36.645	0.260	0.260	0.000	0.000	0.000	0.000
297	A	296	SER	0	-0.062	-0.052	37.708	0.277	0.277	0.000	0.000	0.000	0.000
298	A	297	THR	0	-0.103	-0.048	37.347	0.033	0.033	0.000	0.000	0.000	0.000
299	A	298	MET	0	-0.028	-0.010	39.676	0.235	0.235	0.000	0.000	0.000	0.000
300	A	299	VAL	0	0.002	-0.003	42.797	-0.138	-0.138	0.000	0.000	0.000	0.000
301	A	300	ILE	0	-0.022	-0.005	45.227	0.151	0.151	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.906	-0.965	48.155	-6.249	-6.249	0.000	0.000	0.000	0.000
303	A	302	GLY	0	0.045	0.030	47.710	0.015	0.015	0.000	0.000	0.000	0.000
304	A	303	LYS	1	0.844	0.926	45.661	6.689	6.689	0.000	0.000	0.000	0.000
305	A	304	MET	0	0.027	0.023	44.432	-0.177	-0.177	0.000	0.000	0.000	0.000
306	A	305	VAL	0	0.014	0.010	39.433	0.035	0.035	0.000	0.000	0.000	0.000
307	A	306	LYS	1	0.824	0.896	39.747	7.793	7.793	0.000	0.000	0.000	0.000
308	A	307	VAL	0	0.038	0.015	34.155	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	308	VAL	0	0.009	0.007	34.691	-0.079	-0.079	0.000	0.000	0.000	0.000
310	A	309	SER	0	-0.008	-0.012	28.693	-0.136	-0.136	0.000	0.000	0.000	0.000
311	A	310	TRP	0	0.014	-0.008	29.410	-0.136	-0.136	0.000	0.000	0.000	0.000
312	A	311	TYR	0	0.027	-0.026	24.874	-0.209	-0.209	0.000	0.000	0.000	0.000
313	A	312	ASP	-1	-0.666	-0.783	22.578	-13.530	-13.530	0.000	0.000	0.000	0.000
314	A	313	ASN	0	-0.010	-0.007	22.649	-0.202	-0.202	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.804	-0.863	21.173	-13.720	-13.720	0.000	0.000	0.000	0.000
316	A	315	THR	0	-0.051	-0.034	18.212	-1.059	-1.059	0.000	0.000	0.000	0.000
317	A	316	GLY	0	0.073	0.060	17.822	-1.086	-1.086	0.000	0.000	0.000	0.000
318	A	317	TYR	0	-0.077	-0.046	18.260	-0.961	-0.961	0.000	0.000	0.000	0.000
319	A	318	SER	0	0.005	-0.032	15.318	-0.763	-0.763	0.000	0.000	0.000	0.000
320	A	319	HIS	0	0.018	0.004	13.442	-2.294	-2.294	0.000	0.000	0.000	0.000
321	A	320	ARG	1	0.774	0.887	13.163	17.183	17.183	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.011	0.005	12.589	-0.623	-0.623	0.000	0.000	0.000	0.000
323	A	322	VAL	0	-0.020	-0.004	7.998	-1.541	-1.541	0.000	0.000	0.000	0.000
324	A	323	ASP	-1	-0.797	-0.893	9.051	-26.397	-26.397	0.000	0.000	0.000	0.000
325	A	324	LEU	0	-0.026	-0.019	10.980	-0.727	-0.727	0.000	0.000	0.000	0.000
326	A	325	ALA	0	0.021	0.007	8.186	-0.102	-0.102	0.000	0.000	0.000	0.000
327	A	326	ALA	0	0.018	0.010	6.236	-2.293	-2.293	0.000	0.000	0.000	0.000
328	A	327	TYR	0	-0.034	-0.034	7.228	0.435	0.435	0.000	0.000	0.000	0.000
329	A	328	ILE	0	0.008	0.007	10.206	1.078	1.078	0.000	0.000	0.000	0.000
330	A	329	ALA	0	0.026	0.013	5.552	1.139	1.139	0.000	0.000	0.000	0.000
331	A	330	SER	0	-0.111	-0.069	7.543	1.720	1.720	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.865	0.938	8.654	22.940	22.940	0.000	0.000	0.000	0.000
333	A	332	GLY	0	-0.017	0.004	9.924	1.820	1.820	0.000	0.000	0.000	0.000
334	A	333	LEU	-1	-0.882	-0.940	8.049	-23.498	-23.498	0.000	0.000	0.000	0.000

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