FMO DATABASE

FMODB ID: KKMM3

Calculation Name: 1LDM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | oxamic acid

Ligand 3-letter code: NAD | OXM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LDM

Chain ID: A

ChEMBL ID:

UniProt ID: P00341

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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4893683.068434
FMO2-HF: Nuclear repulsion	4764791.990105
FMO2-HF: Total energy	-128891.078329
FMO2-MP2: Total energy	-129260.448486

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: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.
-14.238	-9.686	14.769	-10.95	-8.373	-0.118

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 : 0.784 / q_NPA : 0.877

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	LEU	0	0.039	0.014	3.274	-4.970	-3.229	0.075	-0.890	-0.927	-0.001
5	A	5	ASP	-1	-0.742	-0.864	1.823	-113.354	-111.573	13.128	-9.327	-5.583	-0.113
6	A	6	LYS	1	0.838	0.922	2.140	60.038	61.028	1.567	-0.712	-1.845	-0.004
7	A	7	LEU	0	-0.005	0.017	4.525	4.541	4.581	-0.001	-0.021	-0.018	0.000
4	A	4	LYS	1	1.025	1.001	5.481	27.887	27.887	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.047	-0.027	7.494	3.045	3.045	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.026	0.019	8.051	-3.747	-3.747	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.022	-0.019	7.436	4.171	4.171	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.034	0.022	11.838	0.211	0.211	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.013	-0.007	14.867	-0.560	-0.560	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.022	-0.015	16.557	0.961	0.961	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.024	-0.012	16.354	-0.442	-0.442	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.009	0.004	18.749	0.514	0.514	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.913	-0.953	20.033	-14.701	-14.701	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.039	-0.026	19.383	0.554	0.554	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.943	0.977	22.262	10.964	10.964	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.028	-0.024	26.090	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.043	-0.037	27.652	0.377	0.377	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.069	-0.056	31.938	0.620	0.620	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.807	0.912	30.345	10.346	10.346	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.010	0.012	33.617	0.328	0.328	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.010	35.007	-0.319	-0.319	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.039	-0.011	37.018	0.276	0.276	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.008	0.000	38.449	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.033	0.013	40.541	0.272	0.272	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.010	-0.015	37.215	0.034	0.034	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.013	40.668	0.032	0.032	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.013	-0.019	43.460	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.028	0.004	45.204	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.050	0.049	42.481	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.024	0.017	36.621	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.009	0.009	40.771	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.043	-0.012	42.412	0.042	0.042	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.016	0.012	37.072	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.017	0.012	37.516	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.028	-0.027	38.751	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.032	-0.025	36.945	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.034	-0.018	32.794	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.015	-0.007	35.466	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.836	0.908	37.777	7.400	7.400	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.869	-0.934	33.705	-9.419	-9.419	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.052	-0.028	35.467	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.019	-0.008	33.921	0.117	0.117	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.782	-0.871	28.933	-10.503	-10.503	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.836	-0.904	27.952	-11.680	-11.680	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.016	0.006	30.257	0.405	0.405	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.007	-0.002	31.439	-0.305	-0.305	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	-0.005	33.029	0.372	0.372	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.034	0.005	34.529	-0.190	-0.190	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.793	-0.891	37.145	-7.522	-7.522	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.029	-0.003	38.504	-0.171	-0.171	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.032	-0.025	40.350	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.810	-0.898	35.315	-9.012	-9.012	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.921	35.254	-9.051	-9.051	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.829	0.905	35.918	7.810	7.810	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.046	-0.017	34.234	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.940	0.961	28.751	10.477	10.477	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.007	0.012	31.856	-0.307	-0.307	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.799	-0.911	33.621	-8.518	-8.518	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.039	0.043	27.760	-0.139	-0.139	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.023	-0.014	27.337	-0.234	-0.234	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.905	-0.947	29.795	-9.539	-9.539	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.017	-0.018	31.910	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.070	-0.039	26.450	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.026	0.022	26.943	-0.641	-0.641	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.017	0.019	28.391	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.044	-0.051	25.859	0.169	0.169	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.064	-0.018	24.995	-0.114	-0.114	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.038	-0.022	27.245	0.088	0.088	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.010	0.019	29.736	0.426	0.426	0.000	0.000	0.000	0.000
73	A	73	HIS	1	0.857	0.928	29.142	9.955	9.955	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.034	0.031	29.353	-0.129	-0.129	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.001	0.003	24.832	-0.278	-0.278	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.901	0.959	23.296	12.357	12.357	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.060	0.040	26.593	0.496	0.496	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.028	-0.012	26.447	-0.493	-0.493	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.015	-0.065	28.990	0.485	0.485	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.038	0.012	30.403	-0.368	-0.368	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.856	0.915	32.860	8.518	8.518	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.871	-0.922	32.726	-9.275	-9.275	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.045	-0.004	34.320	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.004	0.031	31.122	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.007	0.011	30.411	-0.186	-0.186	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.061	-0.043	32.062	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.020	0.031	32.128	0.164	0.164	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.027	0.011	32.584	-0.307	-0.307	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.043	-0.032	34.253	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.871	0.937	34.339	9.315	9.315	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.020	0.017	38.710	0.264	0.264	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.014	-0.003	39.029	-0.244	-0.244	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.014	0.010	41.043	0.238	0.238	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.009	0.000	42.464	-0.142	-0.142	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.000	-0.022	44.034	0.166	0.166	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.019	0.003	44.225	0.093	0.093	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.024	0.014	46.053	0.112	0.112	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.029	-0.001	49.615	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.935	0.962	49.407	6.337	6.337	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.050	-0.029	53.626	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.031	0.017	56.488	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.884	-0.964	58.742	-5.181	-5.181	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.005	-0.002	61.279	0.051	0.051	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.800	-0.855	59.197	-5.428	-5.428	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.060	0.033	61.378	-0.099	-0.099	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.905	0.943	57.856	5.441	5.441	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.041	0.012	58.998	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.007	-0.010	61.253	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.055	-0.021	55.233	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.024	0.015	56.640	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.028	0.025	56.845	-0.155	-0.155	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.877	0.915	54.462	5.526	5.526	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.014	-0.003	52.226	-0.185	-0.185	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.042	0.025	52.060	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.078	-0.050	53.036	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.020	0.016	47.381	-0.109	-0.109	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.015	-0.018	48.279	-0.155	-0.155	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.870	0.922	48.838	5.816	5.816	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.032	-0.005	46.120	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.013	0.000	43.455	-0.161	-0.161	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.017	0.022	43.837	-0.176	-0.176	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.040	0.015	44.996	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.024	-0.006	40.600	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.027	0.013	40.393	-0.194	-0.194	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.014	0.004	40.678	-0.154	-0.154	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.849	0.926	39.552	7.591	7.591	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.042	0.026	35.240	-0.239	-0.239	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.011	-0.010	36.537	-0.351	-0.351	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.058	0.041	38.817	0.191	0.191	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.906	-0.951	40.195	-7.609	-7.609	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.122	-0.040	39.988	0.082	0.082	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.010	0.012	41.787	0.222	0.222	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.008	-0.009	43.562	-0.152	-0.152	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.005	0.001	45.124	0.161	0.161	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.012	-0.003	46.361	-0.113	-0.113	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.007	-0.007	46.574	0.107	0.107	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.035	-0.026	48.604	0.080	0.080	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.056	0.025	50.689	0.134	0.134	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.001	0.013	54.511	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.061	0.022	52.522	0.018	0.018	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.785	-0.870	54.865	-5.641	-5.641	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.013	-0.003	57.407	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.001	0.002	52.349	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.005	0.015	52.360	-0.092	-0.092	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.048	0.039	53.538	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.003	-0.011	53.113	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.027	0.003	49.716	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.002	0.020	50.903	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.845	0.923	52.965	5.425	5.425	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.016	-0.014	50.743	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.048	-0.039	48.150	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.002	0.009	49.375	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.015	-0.003	45.703	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.021	-0.020	48.773	0.142	0.142	0.000	0.000	0.000	0.000
155	A	155	MET	0	0.023	0.013	50.991	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.030	0.026	49.201	0.088	0.088	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.843	0.920	44.656	7.065	7.065	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.051	-0.016	47.752	-0.139	-0.139	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.037	0.029	48.315	0.123	0.123	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.002	-0.003	50.099	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.025	-0.040	49.656	0.095	0.095	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.029	0.013	51.480	0.042	0.042	0.000	0.000	0.000	0.000
163	A	163	CYS	0	0.002	0.009	55.256	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.024	0.021	51.628	0.140	0.140	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.004	-0.005	52.908	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.804	-0.901	55.008	-5.557	-5.557	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.042	0.012	57.850	0.126	0.126	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.007	0.006	54.972	0.055	0.055	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.902	0.960	56.272	5.700	5.700	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.015	-0.001	59.132	0.071	0.071	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.862	0.937	56.518	5.675	5.675	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.033	-0.007	57.825	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.029	0.011	59.908	0.049	0.049	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.058	-0.024	63.520	0.080	0.080	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.043	0.014	61.887	0.068	0.068	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.980	-0.996	62.973	-5.026	-5.026	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.856	0.928	64.202	4.661	4.661	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.049	-0.027	66.131	0.076	0.076	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.016	0.031	64.846	0.036	0.036	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.057	-0.026	62.231	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.021	-0.078	54.109	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.044	0.008	56.246	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	CYS	-1	-0.814	-0.804	55.085	-5.709	-5.709	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.005	-0.045	57.077	0.049	0.049	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.072	-0.017	60.292	0.144	0.144	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.016	-0.004	59.124	-0.095	-0.095	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.046	0.003	62.513	0.123	0.123	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.026	-0.009	57.866	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.008	0.006	61.182	0.107	0.107	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.041	-0.023	61.038	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.040	0.004	62.559	0.049	0.049	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.773	-0.867	61.099	-5.216	-5.216	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.051	-0.044	56.603	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.051	-0.052	59.343	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.815	-0.873	62.032	-5.015	-5.015	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.099	-0.074	65.580	0.088	0.088	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.027	0.025	62.584	0.043	0.043	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.044	-0.023	65.352	0.077	0.077	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.044	0.001	65.773	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.037	-0.019	65.834	0.088	0.088	0.000	0.000	0.000	0.000
201	A	201	TRP	0	0.101	0.031	68.178	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.151	-0.093	70.743	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.048	0.018	67.433	0.029	0.029	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.033	0.003	67.170	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.066	-0.044	65.215	0.065	0.065	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.086	0.048	64.832	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.045	0.030	64.616	0.063	0.063	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.055	-0.022	65.653	0.077	0.077	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.017	0.011	67.688	0.077	0.077	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.834	0.903	70.135	4.475	4.475	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.080	0.035	69.246	0.057	0.057	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.024	-0.021	72.673	0.047	0.047	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.071	-0.049	74.729	0.050	0.050	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.024	0.029	73.863	0.048	0.048	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.823	-0.893	76.491	-4.201	-4.201	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.007	0.002	78.151	0.060	0.060	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.073	-0.072	79.107	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.014	-0.010	73.062	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.825	0.922	74.052	4.319	4.319	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.923	-0.952	75.616	-4.111	-4.111	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.902	0.948	78.005	4.036	4.036	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.070	0.029	76.223	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.890	-0.948	74.171	-4.356	-4.356	0.000	0.000	0.000	0.000
224	A	224	TRP	0	0.043	0.034	68.539	-0.116	-0.116	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.968	0.978	70.978	4.257	4.257	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.849	0.897	69.008	4.667	4.667	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.040	0.027	66.095	-0.047	-0.047	0.000	0.000	0.000	0.000
228	A	228	HIS	0	-0.009	0.016	66.099	-0.095	-0.095	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.892	0.954	66.724	4.537	4.537	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.754	-0.858	65.275	-4.836	-4.836	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.018	-0.007	61.752	-0.099	-0.099	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.014	0.009	62.116	-0.096	-0.096	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.873	-0.948	63.214	-4.878	-4.878	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.039	-0.030	60.150	-0.102	-0.102	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.056	-0.027	58.406	-0.103	-0.103	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.046	-0.065	59.042	-0.109	-0.109	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.946	-0.963	61.644	-5.115	-5.115	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.011	-0.016	54.974	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.076	-0.029	56.411	-0.093	-0.093	0.000	0.000	0.000	0.000
240	A	240	LYS	1	1.006	1.006	57.854	4.945	4.945	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.047	-0.007	58.281	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.839	0.932	49.978	6.325	6.325	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.030	0.026	53.634	-0.134	-0.134	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.041	-0.050	48.423	-0.103	-0.103	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.000	0.011	52.598	-0.035	-0.035	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.055	0.005	47.092	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	TRP	0	0.055	0.025	43.068	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.041	0.025	48.014	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.008	0.011	48.658	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.040	0.003	45.556	-0.054	-0.054	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.041	0.011	44.911	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.026	-0.002	46.847	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.024	-0.006	44.193	0.016	0.016	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.031	0.010	42.860	-0.081	-0.081	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.903	-0.937	44.198	-6.657	-6.657	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.007	-0.003	47.050	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.014	0.001	41.875	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.827	-0.879	42.707	-7.525	-7.525	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.044	-0.038	43.759	-0.081	-0.081	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.026	0.010	42.653	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	MET	0	-0.002	-0.005	37.084	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.859	0.924	39.785	7.683	7.683	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.002	0.007	42.675	0.207	0.207	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.005	0.000	45.083	0.144	0.144	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.038	-0.014	47.611	0.147	0.147	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.855	0.906	48.122	6.806	6.806	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.004	-0.011	52.365	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.062	0.052	50.787	-0.063	-0.063	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.042	-0.010	54.843	0.035	0.035	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.010	0.007	52.061	-0.043	-0.043	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.074	-0.058	54.688	0.096	0.096	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.036	0.000	54.775	-0.148	-0.148	0.000	0.000	0.000	0.000
273	A	273	MET	0	-0.020	0.011	57.113	0.116	0.116	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.015	-0.025	59.560	0.009	0.009	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.910	0.957	62.926	5.097	5.097	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.911	-0.954	64.922	-4.884	-4.884	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.063	-0.026	62.591	0.045	0.045	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.016	-0.016	64.983	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.038	0.030	70.395	0.041	0.041	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.079	-0.037	66.748	0.041	0.041	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.934	0.956	68.499	4.542	4.542	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.800	-0.877	66.670	-4.722	-4.722	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.015	-0.020	61.799	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.028	0.011	61.918	-0.078	-0.078	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.011	-0.006	55.135	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.033	0.008	59.842	0.055	0.055	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.030	0.002	57.971	-0.110	-0.110	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.012	0.005	58.699	0.143	0.143	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.009	-0.001	58.254	-0.104	-0.104	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.017	-0.002	55.065	0.077	0.077	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.009	0.006	52.752	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.009	-0.002	49.036	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.058	0.018	47.629	-0.088	-0.088	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.825	-0.925	42.421	-7.418	-7.418	0.000	0.000	0.000	0.000
295	A	295	HIS	1	0.777	0.884	42.859	7.134	7.134	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.032	0.027	46.019	0.056	0.056	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.018	-0.015	48.225	0.026	0.026	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.035	-0.019	51.630	-0.046	-0.046	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.023	-0.023	53.160	0.013	0.013	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.053	0.038	56.875	-0.050	-0.050	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.029	-0.013	59.510	0.077	0.077	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.954	0.979	61.963	4.903	4.903	0.000	0.000	0.000	0.000
303	A	303	MET	0	0.018	0.016	63.648	0.038	0.038	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.946	0.970	67.228	4.459	4.459	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.022	0.025	67.857	0.021	0.021	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.919	0.954	71.581	4.364	4.364	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.060	0.025	74.656	-0.044	-0.044	0.000	0.000	0.000	0.000
308	A	308	ASN	0	0.026	0.002	76.276	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.753	-0.848	70.916	-4.554	-4.554	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.846	-0.939	71.168	-4.583	-4.583	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.037	0.012	72.206	-0.077	-0.077	0.000	0.000	0.000	0.000
312	A	312	GLN	0	-0.058	-0.023	70.333	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.014	0.015	65.299	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.012	-0.001	68.536	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.947	0.979	70.851	4.362	4.362	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.026	-0.026	65.772	-0.044	-0.044	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.016	-0.005	66.075	-0.051	-0.051	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.053	-0.021	67.152	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	319	THR	0	-0.022	-0.008	67.273	-0.037	-0.037	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.058	0.026	61.693	-0.045	-0.045	0.000	0.000	0.000	0.000
321	A	321	TRP	0	-0.022	-0.020	63.731	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.913	-0.956	66.426	-4.596	-4.596	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.038	-0.017	62.651	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	324	GLN	0	-0.014	-0.028	60.206	-0.028	-0.028	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.895	0.969	63.431	4.671	4.671	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.901	-0.946	65.788	-4.758	-4.758	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.089	-0.046	59.087	-0.061	-0.061	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.914	0.958	61.264	4.974	4.974	0.000	0.000	0.000	0.000
329	A	329	PHE	-1	-0.835	-0.896	55.992	-5.740	-5.740	0.000	0.000	0.000	0.000

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