FMO DATABASE

FMODB ID: NZG4Q

Calculation Name: 1SOW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | oxalate ion

Ligand 3-letter code: NAD | OXL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SOW

Chain ID: A

ChEMBL ID:

UniProt ID: Q27797

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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4736465.428228
FMO2-HF: Nuclear repulsion	4611531.967717
FMO2-HF: Total energy	-124933.460511
FMO2-MP2: Total energy	-125289.461353

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:16:THR)

Summations of interaction energy for fragment #1(A:16:THR)

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.
-0.783	3.609	2.992	-2.619	-4.766	-0.024

Interaction energy analysis for fragmet #1(A:16:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.904

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	18	SER	0	0.049	0.032	3.780	5.014	6.528	-0.001	-0.553	-0.960	-0.002
4	A	19	ARG	1	0.938	0.959	2.389	35.642	38.424	2.985	-2.052	-3.716	-0.022
5	A	20	ARG	1	0.860	0.938	3.775	31.784	31.880	0.008	-0.014	-0.090	0.000
6	A	21	LYS	1	0.939	0.986	6.938	21.049	21.049	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.818	0.904	10.092	21.128	21.128	0.000	0.000	0.000	0.000
8	A	23	ILE	0	0.018	-0.004	11.886	0.898	0.898	0.000	0.000	0.000	0.000
9	A	24	ALA	0	-0.008	0.005	15.653	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	25	MET	0	-0.006	0.005	17.985	0.766	0.766	0.000	0.000	0.000	0.000
11	A	26	ILE	0	0.006	0.003	21.232	0.107	0.107	0.000	0.000	0.000	0.000
12	A	27	GLY	0	0.032	0.022	23.911	0.518	0.518	0.000	0.000	0.000	0.000
13	A	28	SER	0	-0.010	-0.025	23.911	-0.390	-0.390	0.000	0.000	0.000	0.000
14	A	29	GLY	0	0.054	0.018	25.620	0.222	0.222	0.000	0.000	0.000	0.000
15	A	30	MET	0	0.013	0.001	27.730	-0.308	-0.308	0.000	0.000	0.000	0.000
16	A	31	ILE	0	0.014	0.012	26.605	-0.152	-0.152	0.000	0.000	0.000	0.000
17	A	32	GLY	0	0.032	0.017	24.243	-0.272	-0.272	0.000	0.000	0.000	0.000
18	A	33	GLY	0	0.053	0.025	22.946	-0.476	-0.476	0.000	0.000	0.000	0.000
19	A	35	THR	0	-0.014	-0.014	23.149	-0.224	-0.224	0.000	0.000	0.000	0.000
20	A	36	MET	0	-0.040	-0.019	21.617	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	37	GLY	0	0.046	0.043	18.869	-0.614	-0.614	0.000	0.000	0.000	0.000
22	A	38	TYR	0	0.068	0.041	18.886	-0.427	-0.427	0.000	0.000	0.000	0.000
23	A	39	LEU	0	-0.062	-0.038	20.702	-0.128	-0.128	0.000	0.000	0.000	0.000
24	A	40	CYS	0	-0.079	-0.033	15.683	-0.294	-0.294	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.038	0.021	16.098	-0.848	-0.848	0.000	0.000	0.000	0.000
26	A	42	LEU	0	-0.015	-0.001	17.238	-0.274	-0.274	0.000	0.000	0.000	0.000
27	A	43	ARG	1	0.825	0.908	18.236	13.124	13.124	0.000	0.000	0.000	0.000
28	A	44	GLU	-1	-0.842	-0.903	11.949	-21.345	-21.345	0.000	0.000	0.000	0.000
29	A	45	LEU	0	-0.081	-0.026	12.956	-0.966	-0.966	0.000	0.000	0.000	0.000
30	A	46	ALA	0	-0.031	-0.033	11.324	-0.808	-0.808	0.000	0.000	0.000	0.000
31	A	47	ASP	-1	-0.795	-0.871	7.770	-28.144	-28.144	0.000	0.000	0.000	0.000
32	A	49	VAL	0	-0.022	-0.026	11.210	0.733	0.733	0.000	0.000	0.000	0.000
33	A	50	VAL	0	-0.030	-0.013	14.567	-0.177	-0.177	0.000	0.000	0.000	0.000
34	A	51	LEU	0	-0.020	-0.004	16.814	0.614	0.614	0.000	0.000	0.000	0.000
35	A	52	PHE	0	0.035	0.007	20.400	0.080	0.080	0.000	0.000	0.000	0.000
36	A	53	ASP	-1	-0.830	-0.912	22.272	-10.099	-10.099	0.000	0.000	0.000	0.000
37	A	54	VAL	0	0.047	0.019	26.015	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	55	VAL	0	-0.064	-0.028	28.864	0.190	0.190	0.000	0.000	0.000	0.000
39	A	56	THR	0	0.037	0.004	26.866	-0.461	-0.461	0.000	0.000	0.000	0.000
40	A	57	GLY	0	0.024	0.014	26.820	0.349	0.349	0.000	0.000	0.000	0.000
41	A	58	MET	0	-0.042	-0.011	26.924	-0.267	-0.267	0.000	0.000	0.000	0.000
42	A	59	PRO	0	0.021	-0.008	23.616	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	60	GLU	-1	-0.837	-0.886	20.968	-14.349	-14.349	0.000	0.000	0.000	0.000
44	A	61	GLY	0	0.002	0.004	23.040	-0.201	-0.201	0.000	0.000	0.000	0.000
45	A	62	LYS	1	0.851	0.915	23.785	10.641	10.641	0.000	0.000	0.000	0.000
46	A	63	ALA	0	0.034	0.022	18.823	-0.224	-0.224	0.000	0.000	0.000	0.000
47	A	64	LEU	0	0.005	0.023	19.348	-0.541	-0.541	0.000	0.000	0.000	0.000
48	A	65	ASP	-1	-0.934	-0.960	21.351	-11.421	-11.421	0.000	0.000	0.000	0.000
49	A	66	ASP	-1	-0.836	-0.944	19.038	-13.399	-13.399	0.000	0.000	0.000	0.000
50	A	67	SER	0	-0.055	-0.051	16.531	-0.382	-0.382	0.000	0.000	0.000	0.000
51	A	68	GLN	0	-0.024	0.002	17.810	-0.331	-0.331	0.000	0.000	0.000	0.000
52	A	69	ALA	0	0.001	-0.005	20.618	0.083	0.083	0.000	0.000	0.000	0.000
53	A	70	THR	0	-0.081	-0.061	15.084	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	71	SER	0	-0.008	-0.006	17.758	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	72	ILE	0	-0.062	-0.025	19.400	0.414	0.414	0.000	0.000	0.000	0.000
56	A	73	ALA	0	-0.051	-0.021	18.989	0.452	0.452	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.937	-0.950	18.438	-13.962	-13.962	0.000	0.000	0.000	0.000
58	A	74	THR	0	-0.055	-0.026	14.738	-0.788	-0.788	0.000	0.000	0.000	0.000
59	A	75	ASN	0	-0.050	-0.044	10.259	-0.295	-0.295	0.000	0.000	0.000	0.000
60	A	76	VAL	0	-0.027	-0.015	10.200	-2.295	-2.295	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.038	-0.022	10.116	1.495	1.495	0.000	0.000	0.000	0.000
62	A	78	VAL	0	0.031	0.013	11.861	0.175	0.175	0.000	0.000	0.000	0.000
63	A	79	THR	0	-0.030	-0.003	14.111	0.018	0.018	0.000	0.000	0.000	0.000
64	A	80	SER	0	-0.013	-0.029	16.771	0.366	0.366	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.037	-0.030	19.074	-0.586	-0.586	0.000	0.000	0.000	0.000
66	A	83	ASN	0	0.052	0.037	21.084	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	84	GLN	0	-0.020	0.000	21.523	0.179	0.179	0.000	0.000	0.000	0.000
68	A	85	TYR	0	0.035	0.001	20.968	-0.782	-0.782	0.000	0.000	0.000	0.000
69	A	86	GLU	-1	-0.843	-0.915	18.558	-15.392	-15.392	0.000	0.000	0.000	0.000
70	A	87	LYS	1	0.863	0.923	16.389	15.004	15.004	0.000	0.000	0.000	0.000
71	A	88	ILE	0	0.015	0.018	15.544	-1.030	-1.030	0.000	0.000	0.000	0.000
72	A	89	ALA	0	0.032	0.035	15.121	-0.210	-0.210	0.000	0.000	0.000	0.000
73	A	90	GLY	0	-0.022	-0.008	12.338	-1.181	-1.181	0.000	0.000	0.000	0.000
74	A	91	SER	0	-0.044	-0.039	12.181	-1.517	-1.517	0.000	0.000	0.000	0.000
75	A	92	ASP	-1	-0.831	-0.907	11.602	-22.612	-22.612	0.000	0.000	0.000	0.000
76	A	93	VAL	0	-0.031	-0.015	14.694	1.057	1.057	0.000	0.000	0.000	0.000
77	A	94	VAL	0	-0.014	-0.009	17.747	-0.398	-0.398	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.016	0.002	20.532	0.586	0.586	0.000	0.000	0.000	0.000
79	A	96	ILE	0	-0.021	-0.001	23.011	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	97	THR	0	-0.029	-0.034	25.938	0.489	0.489	0.000	0.000	0.000	0.000
81	A	98	ALA	0	0.003	0.012	27.909	0.349	0.349	0.000	0.000	0.000	0.000
82	A	99	GLY	0	0.024	0.015	29.580	0.104	0.104	0.000	0.000	0.000	0.000
83	A	100	LEU	0	-0.038	-0.012	33.412	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	101	THR	0	0.047	0.011	34.825	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	102	LYS	1	0.888	0.947	37.246	7.234	7.234	0.000	0.000	0.000	0.000
86	A	103	VAL	0	0.058	0.036	40.855	-0.105	-0.105	0.000	0.000	0.000	0.000
87	A	103	PRO	0	0.000	-0.006	41.967	0.083	0.083	0.000	0.000	0.000	0.000
88	A	103	GLY	0	0.000	0.003	44.302	0.115	0.115	0.000	0.000	0.000	0.000
89	A	103	LYS	1	0.826	0.919	46.378	6.535	6.535	0.000	0.000	0.000	0.000
90	A	104	SER	0	0.012	0.000	46.673	-0.119	-0.119	0.000	0.000	0.000	0.000
91	A	105	ASP	-1	-0.804	-0.918	44.706	-6.856	-6.856	0.000	0.000	0.000	0.000
92	A	105	LYS	1	0.882	0.929	46.727	5.678	5.678	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.930	-0.947	49.149	-5.916	-5.916	0.000	0.000	0.000	0.000
94	A	107	TRP	0	-0.052	-0.035	39.208	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	108	SER	0	0.044	0.017	45.010	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	109	ARG	1	0.889	0.938	38.974	7.452	7.452	0.000	0.000	0.000	0.000
97	A	110	ASN	0	0.058	0.033	41.047	-0.179	-0.179	0.000	0.000	0.000	0.000
98	A	111	ASP	-1	-0.801	-0.893	43.384	-6.660	-6.660	0.000	0.000	0.000	0.000
99	A	112	LEU	0	-0.053	-0.025	38.108	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	113	LEU	0	0.019	0.013	39.834	-0.186	-0.186	0.000	0.000	0.000	0.000
101	A	114	PRO	0	0.005	0.007	39.861	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	115	PHE	0	-0.046	-0.024	39.059	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	116	ASN	0	0.013	-0.003	35.417	-0.228	-0.228	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.072	0.024	34.965	-0.287	-0.287	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.957	0.979	35.698	7.791	7.791	0.000	0.000	0.000	0.000
106	A	119	ILE	0	0.027	0.017	31.128	-0.182	-0.182	0.000	0.000	0.000	0.000
107	A	120	ILE	0	-0.006	-0.009	30.345	-0.372	-0.372	0.000	0.000	0.000	0.000
108	A	121	ARG	1	0.896	0.932	30.924	7.746	7.746	0.000	0.000	0.000	0.000
109	A	122	GLU	-1	-0.946	-0.963	29.743	-10.239	-10.239	0.000	0.000	0.000	0.000
110	A	123	VAL	0	0.006	-0.010	25.541	-0.380	-0.380	0.000	0.000	0.000	0.000
111	A	124	ALA	0	-0.011	0.001	26.386	-0.505	-0.505	0.000	0.000	0.000	0.000
112	A	125	GLN	0	0.017	0.009	27.409	-0.223	-0.223	0.000	0.000	0.000	0.000
113	A	126	GLY	0	-0.004	0.003	24.938	-0.331	-0.331	0.000	0.000	0.000	0.000
114	A	127	VAL	0	0.008	-0.019	21.928	-0.627	-0.627	0.000	0.000	0.000	0.000
115	A	128	LYS	1	0.853	0.933	22.206	9.890	9.890	0.000	0.000	0.000	0.000
116	A	129	LYS	1	0.881	0.951	22.944	12.251	12.251	0.000	0.000	0.000	0.000
117	A	130	TYR	0	0.006	-0.001	18.720	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	131	CYS	0	-0.054	-0.021	17.385	-0.982	-0.982	0.000	0.000	0.000	0.000
119	A	132	PRO	0	0.053	0.027	18.750	0.119	0.119	0.000	0.000	0.000	0.000
120	A	132	LEU	0	-0.028	-0.016	16.873	0.372	0.372	0.000	0.000	0.000	0.000
121	A	133	ALA	0	0.000	0.018	17.804	-0.305	-0.305	0.000	0.000	0.000	0.000
122	A	134	PHE	0	-0.008	-0.001	18.740	0.811	0.811	0.000	0.000	0.000	0.000
123	A	135	VAL	0	0.001	-0.014	20.846	-0.252	-0.252	0.000	0.000	0.000	0.000
124	A	136	ILE	0	-0.018	-0.002	22.449	0.469	0.469	0.000	0.000	0.000	0.000
125	A	137	VAL	0	0.018	0.002	25.464	-0.108	-0.108	0.000	0.000	0.000	0.000
126	A	138	VAL	0	-0.036	-0.029	27.224	0.115	0.115	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.023	-0.021	30.064	0.222	0.222	0.000	0.000	0.000	0.000
128	A	140	ASN	0	0.023	0.014	32.329	0.172	0.172	0.000	0.000	0.000	0.000
129	A	141	PRO	0	0.049	0.025	36.064	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	142	LEU	0	0.022	0.015	31.810	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.723	-0.833	34.835	-8.375	-8.375	0.000	0.000	0.000	0.000
132	A	144	CYS	0	-0.056	0.003	36.379	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	145	MET	0	-0.014	-0.008	33.297	-0.124	-0.124	0.000	0.000	0.000	0.000
134	A	146	VAL	0	0.004	0.005	30.464	-0.264	-0.264	0.000	0.000	0.000	0.000
135	A	147	LYS	1	0.814	0.917	32.453	7.677	7.677	0.000	0.000	0.000	0.000
136	A	148	CYS	0	-0.026	0.014	34.535	-0.119	-0.119	0.000	0.000	0.000	0.000
137	A	149	PHE	0	0.060	0.013	25.447	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	150	HIS	0	-0.043	-0.001	29.771	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.872	-0.945	31.315	-8.338	-8.338	0.000	0.000	0.000	0.000
140	A	152	ALA	0	-0.014	0.003	32.429	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.057	-0.049	27.182	-0.250	-0.250	0.000	0.000	0.000	0.000
142	A	154	GLY	0	0.008	0.002	28.138	-0.308	-0.308	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.033	-0.003	22.755	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	156	PRO	0	0.014	-0.006	24.486	0.434	0.434	0.000	0.000	0.000	0.000
145	A	157	LYS	1	0.939	0.976	27.355	8.828	8.828	0.000	0.000	0.000	0.000
146	A	158	ASN	0	0.005	0.011	24.732	0.367	0.367	0.000	0.000	0.000	0.000
147	A	159	MET	0	-0.025	-0.012	19.826	-0.200	-0.200	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.018	0.017	24.239	-0.312	-0.312	0.000	0.000	0.000	0.000
149	A	161	CYS	0	-0.037	0.002	26.045	0.312	0.312	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.050	0.027	28.341	-0.176	-0.176	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.068	-0.026	28.117	0.225	0.225	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.063	0.005	30.144	0.180	0.180	0.000	0.000	0.000	0.000
153	A	165	ASN	0	0.013	0.015	33.793	0.005	0.005	0.000	0.000	0.000	0.000
154	A	166	VAL	0	0.046	0.054	29.523	0.172	0.172	0.000	0.000	0.000	0.000
155	A	167	LEU	0	0.010	0.003	32.740	0.137	0.137	0.000	0.000	0.000	0.000
156	A	168	ASP	-1	-0.789	-0.905	34.114	-7.914	-7.914	0.000	0.000	0.000	0.000
157	A	169	SER	0	0.046	-0.006	35.576	0.281	0.281	0.000	0.000	0.000	0.000
158	A	170	ALA	0	-0.058	-0.019	33.892	0.112	0.112	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.868	0.950	36.039	8.130	8.130	0.000	0.000	0.000	0.000
160	A	172	PHE	0	0.045	0.027	39.170	0.163	0.163	0.000	0.000	0.000	0.000
161	A	173	ARG	1	0.853	0.908	33.402	8.740	8.740	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.855	0.918	38.235	7.637	7.637	0.000	0.000	0.000	0.000
163	A	175	PHE	0	0.007	-0.016	40.222	0.120	0.120	0.000	0.000	0.000	0.000
164	A	176	ILE	0	0.017	0.011	43.096	0.181	0.181	0.000	0.000	0.000	0.000
165	A	177	ALA	0	-0.018	-0.009	40.907	0.114	0.114	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.873	-0.927	42.983	-7.087	-7.087	0.000	0.000	0.000	0.000
167	A	179	GLN	0	-0.051	-0.016	45.114	0.160	0.160	0.000	0.000	0.000	0.000
168	A	180	LEU	0	-0.060	-0.042	45.597	0.140	0.140	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.952	-0.954	45.928	-6.167	-6.167	0.000	0.000	0.000	0.000
170	A	182	ILE	0	-0.003	0.008	41.768	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	183	SER	0	0.046	0.019	36.718	-0.112	-0.112	0.000	0.000	0.000	0.000
172	A	184	PRO	0	0.038	0.003	36.095	0.016	0.016	0.000	0.000	0.000	0.000
173	A	185	ARG	1	0.840	0.927	32.357	8.683	8.683	0.000	0.000	0.000	0.000
174	A	186	ASP	-1	-0.827	-0.912	35.405	-8.270	-8.270	0.000	0.000	0.000	0.000
175	A	187	ILE	0	-0.011	0.017	38.458	0.179	0.179	0.000	0.000	0.000	0.000
176	A	188	GLN	0	-0.019	0.003	37.229	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	189	ALA	0	0.047	0.011	38.851	0.216	0.216	0.000	0.000	0.000	0.000
178	A	190	THR	0	0.026	0.013	37.486	-0.267	-0.267	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.047	-0.035	38.587	0.229	0.229	0.000	0.000	0.000	0.000
180	A	192	ILE	0	0.003	0.012	38.346	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.036	0.008	39.826	0.197	0.197	0.000	0.000	0.000	0.000
182	A	194	THR	0	-0.028	-0.027	39.297	-0.193	-0.193	0.000	0.000	0.000	0.000
183	A	195	HIS	0	-0.097	-0.060	37.010	0.087	0.087	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.007	-0.015	39.143	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	197	ASP	-1	-0.901	-0.949	42.729	-6.724	-6.724	0.000	0.000	0.000	0.000
186	A	198	HIS	1	0.818	0.887	45.830	6.536	6.536	0.000	0.000	0.000	0.000
187	A	199	MET	0	-0.032	0.052	40.358	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	200	LEU	0	0.006	-0.009	43.078	0.186	0.186	0.000	0.000	0.000	0.000
189	A	201	PRO	0	-0.036	-0.024	42.944	-0.141	-0.141	0.000	0.000	0.000	0.000
190	A	202	LEU	0	0.017	0.017	41.622	0.199	0.199	0.000	0.000	0.000	0.000
191	A	203	ALA	0	0.009	-0.007	44.945	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	204	ARG	1	0.742	0.839	47.603	6.457	6.457	0.000	0.000	0.000	0.000
193	A	205	TYR	0	0.009	-0.002	42.755	0.037	0.037	0.000	0.000	0.000	0.000
194	A	206	VAL	0	-0.030	-0.002	42.832	-0.190	-0.190	0.000	0.000	0.000	0.000
195	A	207	THR	0	-0.031	-0.022	41.398	0.158	0.158	0.000	0.000	0.000	0.000
196	A	208	VAL	0	-0.015	0.000	42.250	-0.152	-0.152	0.000	0.000	0.000	0.000
197	A	209	ASN	0	-0.025	-0.022	39.232	-0.080	-0.080	0.000	0.000	0.000	0.000
198	A	209	GLY	0	0.019	0.014	41.037	0.053	0.053	0.000	0.000	0.000	0.000
199	A	209	PHE	0	0.011	0.003	42.569	0.138	0.138	0.000	0.000	0.000	0.000
200	A	209	PRO	0	0.036	0.018	46.004	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	210	LEU	0	0.051	0.017	46.966	0.122	0.122	0.000	0.000	0.000	0.000
202	A	210	ARG	1	0.815	0.876	48.655	5.908	5.908	0.000	0.000	0.000	0.000
203	A	211	GLU	-1	-0.923	-0.967	51.260	-5.872	-5.872	0.000	0.000	0.000	0.000
204	A	212	PHE	0	0.036	0.004	47.306	0.114	0.114	0.000	0.000	0.000	0.000
205	A	213	ILE	0	-0.042	-0.015	51.586	0.093	0.093	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.928	0.967	54.251	5.601	5.601	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.920	0.968	54.250	5.612	5.612	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.014	0.017	56.352	0.019	0.019	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.940	0.968	51.338	5.851	5.851	0.000	0.000	0.000	0.000
210	A	219	MET	0	0.016	0.019	47.612	-0.102	-0.102	0.000	0.000	0.000	0.000
211	A	220	THR	0	0.034	0.013	52.978	0.063	0.063	0.000	0.000	0.000	0.000
212	A	221	GLU	-1	-0.751	-0.866	54.073	-5.838	-5.838	0.000	0.000	0.000	0.000
213	A	222	ALA	0	0.015	0.015	54.541	-0.069	-0.069	0.000	0.000	0.000	0.000
214	A	223	LYS	1	0.839	0.913	50.508	5.872	5.872	0.000	0.000	0.000	0.000
215	A	225	LEU	0	0.049	0.020	48.259	-0.138	-0.138	0.000	0.000	0.000	0.000
216	A	226	ALA	0	0.023	0.009	49.968	-0.119	-0.119	0.000	0.000	0.000	0.000
217	A	227	GLU	-1	-0.839	-0.899	50.901	-6.008	-6.008	0.000	0.000	0.000	0.000
218	A	228	ILE	0	-0.007	-0.007	45.499	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	229	VAL	0	-0.002	0.006	46.234	-0.173	-0.173	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.780	-0.872	46.735	-6.266	-6.266	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.917	0.959	45.138	6.659	6.659	0.000	0.000	0.000	0.000
222	A	232	THR	0	-0.063	-0.048	41.329	-0.173	-0.173	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.911	0.952	42.425	6.205	6.205	0.000	0.000	0.000	0.000
224	A	234	LYS	1	0.891	0.926	43.661	5.995	5.995	0.000	0.000	0.000	0.000
225	A	235	ALA	0	-0.016	0.000	41.155	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	236	GLY	0	-0.062	-0.026	39.744	-0.129	-0.129	0.000	0.000	0.000	0.000
227	A	237	GLY	0	0.089	0.035	40.723	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	238	GLU	-1	-0.834	-0.882	43.684	-6.413	-6.413	0.000	0.000	0.000	0.000
229	A	239	ILE	0	-0.023	-0.019	38.102	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	240	VAL	0	0.013	0.012	40.075	-0.047	-0.047	0.000	0.000	0.000	0.000
231	A	241	ARG	1	0.795	0.865	41.964	6.402	6.402	0.000	0.000	0.000	0.000
232	A	242	LEU	0	-0.064	-0.032	43.338	0.111	0.111	0.000	0.000	0.000	0.000
233	A	242	LEU	0	-0.020	0.005	37.619	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	242	GLY	0	0.007	0.026	41.787	0.003	0.003	0.000	0.000	0.000	0.000
235	A	243	GLN	0	-0.034	-0.041	39.300	0.111	0.111	0.000	0.000	0.000	0.000
236	A	244	GLY	0	-0.019	0.007	36.930	-0.159	-0.159	0.000	0.000	0.000	0.000
237	A	245	SER	0	0.039	0.009	35.301	0.204	0.204	0.000	0.000	0.000	0.000
238	A	246	ALA	0	0.000	-0.009	35.325	-0.174	-0.174	0.000	0.000	0.000	0.000
239	A	247	TYR	0	0.008	-0.007	29.980	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	248	TYR	0	0.073	0.038	29.358	-0.173	-0.173	0.000	0.000	0.000	0.000
241	A	249	ALA	0	0.037	0.020	29.096	-0.278	-0.278	0.000	0.000	0.000	0.000
242	A	250	PRO	0	-0.014	-0.009	30.053	-0.174	-0.174	0.000	0.000	0.000	0.000
243	A	251	ALA	0	0.071	0.040	25.530	-0.239	-0.239	0.000	0.000	0.000	0.000
244	A	252	LEU	0	0.021	0.009	25.137	-0.400	-0.400	0.000	0.000	0.000	0.000
245	A	253	SER	0	-0.039	-0.023	25.986	-0.159	-0.159	0.000	0.000	0.000	0.000
246	A	254	ALA	0	0.039	0.012	24.957	-0.166	-0.166	0.000	0.000	0.000	0.000
247	A	255	ILE	0	0.032	0.016	19.641	-0.376	-0.376	0.000	0.000	0.000	0.000
248	A	256	THR	0	-0.068	-0.046	21.605	-0.488	-0.488	0.000	0.000	0.000	0.000
249	A	257	MET	0	-0.031	-0.016	23.468	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	258	ALA	0	0.030	0.019	19.227	-0.250	-0.250	0.000	0.000	0.000	0.000
251	A	259	GLN	0	-0.066	-0.044	18.404	-0.675	-0.675	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.001	-0.002	19.082	-0.461	-0.461	0.000	0.000	0.000	0.000
253	A	261	PHE	0	0.052	0.033	16.588	-0.171	-0.171	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.024	-0.019	13.824	-0.663	-0.663	0.000	0.000	0.000	0.000
255	A	263	LYS	1	0.870	0.918	14.902	14.768	14.768	0.000	0.000	0.000	0.000
256	A	264	ASP	-1	-0.807	-0.863	17.049	-13.367	-13.367	0.000	0.000	0.000	0.000
257	A	265	GLU	-1	-0.891	-0.930	19.916	-13.092	-13.092	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.791	0.866	22.520	13.137	13.137	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.935	0.983	25.064	11.452	11.452	0.000	0.000	0.000	0.000
260	A	268	VAL	0	0.031	0.016	27.202	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.065	-0.038	26.081	0.037	0.037	0.000	0.000	0.000	0.000
262	A	270	PRO	0	0.011	0.006	30.337	-0.074	-0.074	0.000	0.000	0.000	0.000
263	A	271	CYS	0	-0.063	-0.024	30.112	-0.138	-0.138	0.000	0.000	0.000	0.000
264	A	272	SER	0	-0.018	-0.030	32.135	0.177	0.177	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.031	-0.003	30.565	-0.379	-0.379	0.000	0.000	0.000	0.000
266	A	274	TYR	0	-0.029	-0.031	32.471	0.265	0.265	0.000	0.000	0.000	0.000
267	A	275	CYS	0	-0.061	-0.011	34.363	-0.036	-0.036	0.000	0.000	0.000	0.000
268	A	276	GLN	0	-0.008	-0.033	34.106	0.058	0.058	0.000	0.000	0.000	0.000
269	A	277	GLY	0	0.027	0.009	39.161	0.023	0.023	0.000	0.000	0.000	0.000
270	A	278	GLU	-1	-0.811	-0.892	36.472	-8.165	-8.165	0.000	0.000	0.000	0.000
271	A	279	TYR	0	-0.103	-0.072	39.289	0.109	0.109	0.000	0.000	0.000	0.000
272	A	280	GLY	0	-0.014	-0.002	43.518	0.157	0.157	0.000	0.000	0.000	0.000
273	A	281	LEU	0	-0.073	-0.034	41.197	0.108	0.108	0.000	0.000	0.000	0.000
274	A	282	HIS	0	0.021	-0.005	41.065	-0.247	-0.247	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.840	-0.899	38.603	-7.937	-7.937	0.000	0.000	0.000	0.000
276	A	285	MET	0	-0.013	0.008	38.645	0.141	0.141	0.000	0.000	0.000	0.000
277	A	286	PHE	0	-0.016	0.008	31.025	-0.119	-0.119	0.000	0.000	0.000	0.000
278	A	287	ILE	0	0.005	-0.003	36.376	0.224	0.224	0.000	0.000	0.000	0.000
279	A	288	GLY	0	0.013	0.019	35.619	-0.208	-0.208	0.000	0.000	0.000	0.000
280	A	289	LEU	0	0.025	0.017	35.387	0.305	0.305	0.000	0.000	0.000	0.000
281	A	290	PRO	0	-0.008	-0.003	34.686	-0.277	-0.277	0.000	0.000	0.000	0.000
282	A	291	ALA	0	0.045	0.022	31.079	0.075	0.075	0.000	0.000	0.000	0.000
283	A	292	VAL	0	-0.020	-0.011	27.415	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	293	ILE	0	-0.027	-0.017	23.176	-0.092	-0.092	0.000	0.000	0.000	0.000
285	A	294	GLY	0	0.025	0.011	22.415	0.036	0.036	0.000	0.000	0.000	0.000
286	A	295	GLY	0	0.021	0.003	19.248	-0.216	-0.216	0.000	0.000	0.000	0.000
287	A	296	GLY	0	-0.043	-0.020	20.002	-0.399	-0.399	0.000	0.000	0.000	0.000
288	A	297	GLY	0	-0.014	-0.005	22.132	0.322	0.322	0.000	0.000	0.000	0.000
289	A	298	ILE	0	-0.047	-0.042	23.383	0.124	0.124	0.000	0.000	0.000	0.000
290	A	299	GLU	-1	-0.835	-0.899	23.752	-12.191	-12.191	0.000	0.000	0.000	0.000
291	A	301	GLN	0	-0.006	-0.014	27.818	0.508	0.508	0.000	0.000	0.000	0.000
292	A	302	VAL	0	0.034	0.023	31.485	-0.147	-0.147	0.000	0.000	0.000	0.000
293	A	303	ILE	0	-0.014	-0.010	33.806	0.124	0.124	0.000	0.000	0.000	0.000
294	A	304	GLU	-1	-0.838	-0.922	36.878	-7.506	-7.506	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.035	-0.016	40.495	0.065	0.065	0.000	0.000	0.000	0.000
296	A	306	GLU	-1	-0.893	-0.942	43.000	-6.466	-6.466	0.000	0.000	0.000	0.000
297	A	307	LEU	0	-0.044	-0.012	44.295	0.114	0.114	0.000	0.000	0.000	0.000
298	A	308	THR	0	0.029	0.008	47.809	0.092	0.092	0.000	0.000	0.000	0.000
299	A	309	HIS	0	0.024	-0.004	51.149	-0.104	-0.104	0.000	0.000	0.000	0.000
300	A	310	GLU	-1	-0.913	-0.957	52.834	-5.789	-5.789	0.000	0.000	0.000	0.000
301	A	311	GLU	-1	-0.739	-0.839	47.907	-6.496	-6.496	0.000	0.000	0.000	0.000
302	A	312	GLN	0	-0.014	-0.016	48.555	-0.083	-0.083	0.000	0.000	0.000	0.000
303	A	313	GLU	-1	-0.822	-0.886	49.808	-5.700	-5.700	0.000	0.000	0.000	0.000
304	A	314	CYS	0	-0.130	-0.078	48.927	0.008	0.008	0.000	0.000	0.000	0.000
305	A	315	PHE	0	0.043	0.010	41.489	-0.058	-0.058	0.000	0.000	0.000	0.000
306	A	316	ARG	1	0.890	0.940	46.162	5.922	5.922	0.000	0.000	0.000	0.000
307	A	317	LYS	1	0.960	0.984	48.212	5.900	5.900	0.000	0.000	0.000	0.000
308	A	318	SER	0	-0.033	-0.039	43.959	-0.112	-0.112	0.000	0.000	0.000	0.000
309	A	319	VAL	0	-0.001	0.003	43.393	-0.154	-0.154	0.000	0.000	0.000	0.000
310	A	320	ASP	-1	-0.898	-0.954	45.087	-6.327	-6.327	0.000	0.000	0.000	0.000
311	A	321	ASP	-1	-0.842	-0.898	45.173	-6.611	-6.611	0.000	0.000	0.000	0.000
312	A	322	VAL	0	-0.016	-0.014	40.160	-0.080	-0.080	0.000	0.000	0.000	0.000
313	A	323	VAL	0	-0.014	-0.008	43.130	-0.090	-0.090	0.000	0.000	0.000	0.000
314	A	324	GLU	-1	-0.972	-0.986	45.442	-6.452	-6.452	0.000	0.000	0.000	0.000
315	A	325	LEU	0	0.032	0.013	41.530	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	325	ASN	0	0.054	0.004	39.870	-0.226	-0.226	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.895	0.960	42.974	6.647	6.647	0.000	0.000	0.000	0.000
318	A	327	SER	0	-0.010	-0.008	45.132	0.061	0.061	0.000	0.000	0.000	0.000
319	A	328	LEU	0	-0.051	-0.040	38.142	-0.038	-0.038	0.000	0.000	0.000	0.000
320	A	329	ALA	0	-0.013	-0.009	42.278	-0.093	-0.093	0.000	0.000	0.000	0.000
321	A	330	ALA	0	-0.063	-0.014	43.984	0.057	0.057	0.000	0.000	0.000	0.000
322	A	331	LEU	-1	-0.909	-0.932	42.499	-7.322	-7.322	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:THR)