FMO DATABASE

FMODB ID: QL7MY

Calculation Name: 1GV0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GV0

Chain ID: A

ChEMBL ID:

UniProt ID: P80039

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4241509.373021
FMO2-HF: Nuclear repulsion	4125505.03384
FMO2-HF: Total energy	-116004.339181
FMO2-MP2: Total energy	-116337.197004

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.
-197.513	-191.57	26.701	-12.598	-20.046	-0.123

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 : 0.775 / q_NPA : 0.879

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	0.003	-0.006	3.012	1.257	3.846	1.241	-0.858	-2.972	0.000
4	A	4	THR	0	0.034	0.015	5.601	2.630	2.626	-0.001	-0.013	0.018	0.000
24	A	24	LEU	0	-0.046	-0.014	4.519	-3.234	-3.042	-0.001	-0.030	-0.160	0.000
25	A	25	ALA	0	-0.020	-0.022	2.227	-13.874	-12.839	3.834	-1.909	-2.960	-0.017
26	A	26	ARG	1	0.941	0.975	3.092	54.394	54.583	0.040	0.518	-0.747	-0.001
71	A	71	ASP	-1	-0.841	-0.904	2.001	-112.286	-111.917	16.787	-9.194	-7.963	-0.102
72	A	72	ILE	0	-0.029	-0.021	2.837	4.283	5.445	0.502	-0.229	-1.435	-0.001
73	A	73	VAL	0	0.016	0.003	5.859	-0.806	-0.796	-0.001	-0.004	-0.006	0.000
236	A	236	VAL	0	0.022	0.009	5.805	-1.194	-1.126	-0.001	-0.003	-0.063	0.000
239	A	239	ILE	0	-0.026	0.002	3.738	-0.312	-0.163	0.001	-0.026	-0.124	0.000
240	A	240	VAL	0	-0.009	-0.021	2.296	-3.264	-3.109	4.304	-1.093	-3.366	-0.001
241	A	241	LEU	0	-0.037	-0.020	3.319	-2.314	-2.285	-0.004	0.243	-0.268	-0.001
5	A	5	VAL	0	-0.055	-0.026	9.278	0.476	0.476	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.041	0.024	11.772	0.727	0.727	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.019	0.016	15.147	0.564	0.564	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.017	0.004	16.991	-0.616	-0.616	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.030	0.013	18.797	0.654	0.654	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.008	-0.014	19.487	-0.654	-0.654	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.031	0.021	17.135	-0.265	-0.265	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.075	0.057	15.162	-0.643	-0.643	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.041	0.017	14.393	-1.082	-1.082	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.013	-0.021	15.383	-0.336	-0.336	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.047	-0.050	11.177	-0.324	-0.324	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.005	0.007	10.602	-1.318	-1.318	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.073	0.029	10.921	-1.365	-1.365	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.950	0.976	12.581	16.032	16.032	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.013	-0.025	6.786	-0.468	-0.468	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.021	-0.002	7.873	-2.408	-2.408	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.893	-0.932	9.739	-17.646	-17.646	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.820	0.882	9.353	20.767	20.767	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.019	0.005	7.810	-1.523	-1.523	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.913	-0.956	5.335	-34.410	-34.410	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.006	-0.011	5.666	-5.513	-5.513	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.001	0.014	7.850	2.935	2.935	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.005	10.828	0.202	0.202	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.010	0.020	13.545	0.777	0.777	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.814	-0.909	16.262	-13.771	-13.771	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.031	0.015	19.798	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.046	-0.017	23.192	0.471	0.471	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.892	-0.947	23.198	-12.363	-12.363	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.004	0.003	23.699	0.456	0.456	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.032	-0.023	21.550	-0.261	-0.261	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.001	0.005	17.875	-0.289	-0.289	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.017	-0.013	18.106	-0.450	-0.450	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.038	0.019	19.477	-0.287	-0.287	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.877	0.930	18.380	13.509	13.509	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.004	0.003	15.082	-0.384	-0.384	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.012	0.001	16.210	-0.658	-0.658	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.892	-0.938	18.884	-13.569	-13.569	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.080	-0.023	14.453	-0.633	-0.633	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.029	-0.017	13.557	-0.690	-0.690	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.934	-0.978	16.226	-13.102	-13.102	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.024	-0.020	17.595	0.701	0.701	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.024	0.028	15.777	0.179	0.179	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.031	-0.028	16.562	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.059	-0.031	19.658	0.663	0.663	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.004	-0.004	17.233	0.328	0.328	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.087	-0.034	16.515	-0.482	-0.482	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.032	0.000	11.700	-1.106	-1.106	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.885	-0.937	12.082	-19.325	-19.325	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.103	-0.063	7.407	-1.988	-1.988	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.956	0.977	9.280	27.086	27.086	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.006	0.004	9.999	-2.108	-2.108	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.026	-0.014	11.634	1.047	1.047	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.019	0.011	13.693	-0.641	-0.641	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.042	-0.061	16.267	1.029	1.029	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.015	-0.022	17.937	0.312	0.312	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.857	-0.916	18.315	-15.752	-15.752	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.043	0.001	15.877	-1.381	-1.381	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.018	0.009	14.622	-1.510	-1.510	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.816	-0.871	13.297	-21.249	-21.249	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.095	-0.070	11.009	-2.536	-2.536	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.009	0.024	10.275	-1.926	-1.926	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.065	-0.039	7.219	-1.435	-1.435	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.011	0.004	5.822	-7.048	-7.048	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.006	0.004	8.908	1.607	1.607	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.017	0.010	11.230	0.322	0.322	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.049	-0.058	14.910	0.920	0.920	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.011	0.022	17.354	0.798	0.798	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.040	0.026	19.860	0.033	0.033	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.010	-0.006	23.350	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.025	-0.015	24.756	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.903	0.945	26.669	9.868	9.868	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.987	0.991	30.087	7.898	7.898	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.014	-0.018	33.476	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.002	0.006	36.063	0.190	0.190	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.009	0.047	31.259	0.075	0.075	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.000	-0.005	33.086	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.764	0.855	24.977	10.384	10.384	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.823	-0.918	29.054	-8.943	-8.943	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.799	-0.914	30.415	-9.069	-9.069	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.009	0.004	26.711	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.008	-0.001	27.924	-0.315	-0.315	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.040	-0.025	28.963	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.001	0.011	27.808	0.026	0.026	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.003	-0.004	24.209	-0.248	-0.248	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.066	0.032	24.345	-0.507	-0.507	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.028	-0.014	25.544	-0.166	-0.166	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.009	0.003	21.790	-0.312	-0.312	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.022	0.008	19.119	-0.552	-0.552	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.897	0.962	20.325	10.525	10.525	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.928	-0.969	22.283	-14.131	-14.131	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.043	0.026	16.837	-0.530	-0.530	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.025	-0.036	16.347	-1.175	-1.175	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.022	-0.042	17.726	-0.461	-0.461	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.842	0.930	19.166	14.827	14.827	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.020	-0.002	12.982	-0.676	-0.676	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.040	-0.003	14.061	-1.714	-1.714	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.940	-0.947	16.088	-14.939	-14.939	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.006	0.002	13.632	0.748	0.748	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.012	0.009	10.187	-3.152	-3.152	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.992	0.983	11.705	18.307	18.307	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.005	-0.001	10.725	1.742	1.742	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.030	0.044	7.535	-2.331	-2.331	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.030	-0.009	5.300	2.061	2.061	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.008	-0.007	8.085	-1.155	-1.155	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.002	-0.004	9.029	0.939	0.939	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.017	0.006	11.856	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.023	-0.029	14.917	0.214	0.214	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.018	-0.025	17.669	0.483	0.483	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.028	0.017	20.493	0.164	0.164	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.008	0.003	23.775	0.070	0.070	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.032	0.021	18.220	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.806	-0.869	21.258	-11.984	-11.984	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.054	0.018	22.612	-0.273	-0.273	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.072	-0.022	21.003	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.021	-0.024	16.719	-0.730	-0.730	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.067	0.039	19.017	-0.719	-0.719	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.047	-0.022	21.504	-0.174	-0.174	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.021	0.002	16.682	-0.159	-0.159	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.032	-0.012	16.896	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.009	0.007	18.373	0.053	0.053	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.873	0.960	20.261	13.414	13.414	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.036	-0.034	15.582	-0.380	-0.380	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.007	0.001	17.555	-0.388	-0.388	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.039	-0.010	12.149	-0.184	-0.184	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.007	0.005	14.457	0.747	0.747	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.872	0.919	15.074	11.432	11.432	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.874	-0.944	13.516	-16.578	-16.578	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.812	0.908	6.989	25.864	25.864	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.013	-0.001	11.115	-1.216	-1.216	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.022	0.017	10.916	0.922	0.922	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.038	0.027	14.342	-0.510	-0.510	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.085	-0.029	15.225	0.450	0.450	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.048	0.003	17.016	0.413	0.413	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.074	0.026	20.680	0.190	0.190	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.011	0.014	16.470	0.371	0.371	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.001	-0.001	19.866	0.327	0.327	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.831	-0.920	21.900	-10.763	-10.763	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.011	-0.022	22.629	0.351	0.351	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.021	-0.015	21.971	0.314	0.314	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.913	0.970	24.083	11.158	11.158	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.098	0.056	27.342	0.273	0.273	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.870	0.918	21.196	12.183	12.183	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.054	-0.039	27.485	0.238	0.238	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.006	-0.021	29.227	0.233	0.233	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.043	0.019	30.798	0.267	0.267	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.013	-0.006	30.285	0.177	0.177	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.092	-0.053	32.377	0.127	0.127	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.835	-0.881	34.851	-7.339	-7.339	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.013	-0.009	35.220	0.185	0.185	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.014	0.016	35.962	0.096	0.096	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.026	-0.005	32.002	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.023	0.009	27.515	-0.245	-0.245	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.026	-0.005	25.948	-0.064	-0.064	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.082	-0.025	23.221	-0.500	-0.500	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.850	-0.929	25.112	-10.228	-10.228	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.041	0.002	27.922	0.196	0.196	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.023	-0.004	24.752	-0.622	-0.622	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.039	0.012	25.742	0.380	0.380	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.037	0.020	25.251	-0.459	-0.459	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.008	-0.003	25.037	0.387	0.387	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.010	-0.001	24.219	-0.548	-0.548	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.029	0.018	25.402	0.302	0.302	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.023	0.003	24.758	-0.496	-0.496	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.096	-0.062	23.381	0.038	0.038	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.034	0.023	27.692	0.065	0.065	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.862	-0.946	31.539	-8.242	-8.242	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.017	-0.002	29.470	0.059	0.059	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.090	-0.002	27.629	-0.184	-0.184	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.049	0.008	28.918	0.358	0.358	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.004	-0.001	29.093	-0.315	-0.315	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.035	0.021	29.419	0.315	0.315	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.044	0.014	31.267	-0.124	-0.124	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.878	0.946	33.784	8.329	8.329	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.081	-0.057	28.868	0.064	0.064	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.014	-0.012	28.965	-0.471	-0.471	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.046	-0.017	29.531	0.241	0.241	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.058	0.020	30.330	-0.309	-0.309	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.006	-0.005	29.896	0.210	0.210	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.022	-0.006	30.579	0.126	0.126	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.005	0.005	31.735	0.174	0.174	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.013	0.002	34.334	-0.219	-0.219	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.050	0.016	33.125	0.146	0.146	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.023	-0.015	36.044	0.141	0.141	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.916	-0.948	38.962	-7.147	-7.147	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.079	-0.041	36.099	0.060	0.060	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.012	-0.001	36.418	0.053	0.053	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.050	0.026	40.464	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.042	-0.001	41.191	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.953	-0.966	41.528	-6.514	-6.514	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.812	0.867	39.778	7.275	7.275	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.016	-0.014	36.208	-0.210	-0.210	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.015	0.009	37.177	-0.230	-0.230	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.852	-0.905	38.230	-7.197	-7.197	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.030	-0.011	34.535	-0.216	-0.216	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.035	-0.006	33.486	-0.330	-0.330	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.845	-0.922	33.692	-8.296	-8.296	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.834	0.880	33.747	8.423	8.423	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.066	-0.053	28.803	-0.356	-0.356	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.829	0.925	30.276	8.284	8.284	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.011	-0.010	31.708	-0.203	-0.203	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.051	0.035	30.559	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.081	-0.053	28.291	-0.245	-0.245	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.023	-0.025	29.087	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.801	-0.852	32.380	-8.584	-8.584	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.002	-0.013	27.779	0.050	0.050	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.008	0.013	29.551	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.016	0.008	31.760	0.099	0.099	0.000	0.000	0.000	0.000
218	A	218	HIS	0	0.000	0.020	32.945	0.283	0.283	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.006	-0.001	28.020	0.156	0.156	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.816	0.901	32.513	8.167	8.167	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.033	-0.032	32.376	0.129	0.129	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.019	0.019	28.780	-0.220	-0.220	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.023	0.010	25.017	0.277	0.277	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.002	-0.011	24.930	-0.160	-0.160	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.012	0.001	20.715	-0.220	-0.220	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.076	0.046	19.767	-0.476	-0.476	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.048	0.027	19.225	-0.614	-0.614	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.007	0.004	19.348	-0.451	-0.451	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.081	0.048	15.677	-0.565	-0.565	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.054	-0.037	14.695	-1.178	-1.178	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.005	-0.016	15.209	-0.380	-0.380	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.006	0.003	11.578	-0.437	-0.437	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.004	10.121	-1.235	-1.235	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.857	-0.900	10.627	-16.885	-16.885	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.005	-0.006	11.334	-0.133	-0.133	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.806	-0.886	6.194	-24.170	-24.170	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.044	-0.046	7.364	-0.535	-0.535	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.816	-0.890	6.004	-21.556	-21.556	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.880	0.937	7.935	21.861	21.861	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.756	0.858	10.698	22.759	22.759	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.840	0.909	12.634	17.853	17.853	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.011	0.008	14.657	-0.336	-0.336	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.004	-0.003	13.461	0.280	0.280	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.036	-0.009	17.415	-0.105	-0.105	0.000	0.000	0.000	0.000
249	A	249	CYS	0	-0.050	-0.019	15.279	-0.520	-0.520	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.001	0.008	17.526	0.484	0.484	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.012	-0.017	16.180	-0.865	-0.865	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.022	-0.013	18.800	0.575	0.575	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.025	-0.016	20.766	-0.350	-0.350	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.854	-0.915	22.592	-11.963	-11.963	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.058	0.029	25.505	0.117	0.117	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.015	0.011	23.585	0.273	0.273	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.038	-0.054	24.722	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.017	29.629	0.258	0.258	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.058	-0.026	27.391	0.195	0.195	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.917	-0.962	27.234	-10.345	-10.345	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.065	0.053	25.463	0.200	0.200	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.061	-0.023	24.371	-0.646	-0.646	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.011	-0.003	17.905	-0.316	-0.316	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.034	0.004	22.383	0.411	0.411	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.015	0.015	21.162	-0.550	-0.550	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.015	0.003	20.648	0.591	0.591	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.001	0.001	19.897	-0.616	-0.616	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.024	0.007	15.100	0.210	0.210	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.902	0.961	14.357	14.811	14.811	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.005	0.007	9.938	-0.327	-0.327	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.026	0.028	8.961	0.078	0.078	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.914	0.940	5.466	25.845	25.845	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.090	-0.054	6.187	-2.366	-2.366	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.023	0.027	8.428	0.635	0.635	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.002	-0.012	9.584	0.304	0.304	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.804	-0.891	10.717	-20.993	-20.993	0.000	0.000	0.000	0.000
277	A	277	HIS	0	-0.076	-0.050	14.299	0.969	0.969	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.066	0.045	17.581	-0.417	-0.417	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.050	-0.027	18.597	0.208	0.208	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.801	-0.888	22.818	-9.654	-9.654	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.035	-0.019	25.498	0.188	0.188	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.978	0.980	28.170	8.616	8.616	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.029	0.030	29.266	0.078	0.078	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.845	-0.902	32.943	-7.712	-7.712	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.035	-0.006	35.845	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.010	-0.009	37.813	0.046	0.046	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.877	-0.942	32.633	-8.575	-8.575	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.041	-0.030	31.794	-0.224	-0.224	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.809	-0.888	33.829	-7.648	-7.648	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.029	-0.016	33.841	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.015	0.029	27.174	-0.141	-0.141	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.021	-0.026	30.618	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.817	0.903	32.699	7.594	7.594	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.023	-0.035	30.390	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.007	0.009	28.593	-0.120	-0.120	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.907	0.950	29.607	7.811	7.811	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.012	0.005	32.466	0.100	0.100	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.014	0.006	25.870	-0.083	-0.083	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.829	-0.905	29.001	-9.713	-9.713	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.872	-0.930	30.045	-8.032	-8.032	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.057	-0.047	30.252	0.158	0.158	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.082	-0.048	26.535	-0.277	-0.277	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.842	0.914	28.658	8.923	8.923	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.093	-0.023	31.586	0.177	0.177	0.000	0.000	0.000	0.000
305	A	305	LEU	-1	-0.910	-0.943	27.896	-10.171	-10.171	0.000	0.000	0.000	0.000

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