FMO DATABASE

FMODB ID: QL52Y

Calculation Name: 3AK4-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: 3AK4

Chain ID: A

ChEMBL ID:

UniProt ID: G1K3P5

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3125082.973755
FMO2-HF: Nuclear repulsion	3028900.038473
FMO2-HF: Total energy	-96182.935283
FMO2-MP2: Total energy	-96459.33105

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-129.416	-122.349	7.366	-8.19	-6.243	-0.102

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.888

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	5	PHE	0	0.007	-0.015	3.503	6.769	8.201	-0.004	-0.671	-0.757	-0.003
4	A	6	ASP	-1	-0.814	-0.865	2.017	-105.635	-100.172	7.371	-7.405	-5.430	-0.098
5	A	7	LEU	0	-0.004	-0.014	4.052	3.007	3.179	-0.001	-0.114	-0.056	-0.001
6	A	8	SER	0	0.009	-0.017	5.022	7.494	7.494	0.000	0.000	0.000	0.000
7	A	9	GLY	0	-0.033	-0.003	7.196	-0.225	-0.225	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.816	0.906	6.422	41.044	41.044	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.836	0.924	11.664	21.770	21.770	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.035	0.013	14.731	0.311	0.311	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.010	0.010	16.658	0.752	0.752	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.002	0.002	19.002	-0.142	-0.142	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.008	-0.006	21.457	0.530	0.530	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.014	0.005	25.159	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.045	0.009	23.638	-0.238	-0.238	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.019	-0.029	24.234	-0.417	-0.417	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.827	0.882	26.714	10.250	10.250	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.009	0.011	26.524	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.081	0.031	22.457	-0.397	-0.397	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.038	0.028	22.043	-0.725	-0.725	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.015	0.001	21.610	-0.604	-0.604	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.016	0.014	20.334	-0.648	-0.648	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.007	-0.010	17.510	-1.097	-1.097	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.014	-0.007	16.668	-1.233	-1.233	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.939	0.962	16.733	13.608	13.608	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.002	0.012	14.371	-1.033	-1.033	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.021	-0.030	12.280	-2.230	-2.230	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.766	-0.857	11.604	-22.284	-22.284	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.957	0.987	11.881	21.890	21.890	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.031	-0.012	8.201	-2.036	-2.036	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.035	0.009	7.277	-5.547	-5.547	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.031	-0.004	9.129	0.416	0.416	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.021	0.009	11.577	0.995	0.995	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.021	-0.010	15.083	0.152	0.152	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.008	0.003	17.406	0.783	0.783	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.059	-0.017	21.067	-0.267	-0.267	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.024	0.007	23.570	0.463	0.463	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.813	-0.927	26.543	-11.154	-11.154	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.033	0.029	29.212	0.191	0.191	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.811	-0.881	31.736	-9.427	-9.427	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.078	0.028	30.103	-0.428	-0.428	0.000	0.000	0.000	0.000
42	A	44	MET	0	0.002	0.013	30.548	-0.149	-0.149	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.009	-0.016	29.757	-0.230	-0.230	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.013	0.014	26.622	-0.424	-0.424	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.010	-0.019	25.872	-0.418	-0.418	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.012	0.002	26.965	-0.234	-0.234	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.061	-0.030	22.202	-0.318	-0.318	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.017	-0.002	22.050	-0.534	-0.534	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.037	-0.018	22.331	-0.410	-0.410	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.050	-0.012	22.728	0.074	0.074	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.072	-0.025	17.861	-0.387	-0.387	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.969	-0.981	13.911	-21.821	-21.821	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.101	-0.062	12.189	-0.190	-0.190	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.006	-0.001	15.581	0.281	0.281	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.035	0.001	18.511	-0.598	-0.598	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.045	-0.030	20.398	0.801	0.801	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.036	0.028	23.631	-0.298	-0.298	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.099	-0.043	26.428	0.426	0.426	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.904	-0.955	28.729	-9.198	-9.198	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.058	-0.042	28.926	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.745	-0.821	31.981	-8.704	-8.704	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.002	-0.013	29.542	0.050	0.050	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.011	-0.022	32.566	0.092	0.092	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.830	0.896	35.587	8.427	8.427	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.922	0.951	33.470	9.134	9.134	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.018	0.005	34.249	-0.228	-0.228	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.004	0.023	34.318	-0.112	-0.112	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.028	0.008	29.155	-0.269	-0.269	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.872	-0.956	29.872	-10.247	-10.247	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.024	-0.004	30.503	-0.260	-0.260	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.003	0.000	29.357	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	74	MET	0	-0.025	-0.017	24.123	-0.304	-0.304	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.038	-0.018	25.844	-0.342	-0.342	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.953	0.979	26.955	10.309	10.309	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.003	-0.008	23.504	-0.175	-0.175	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.016	-0.002	22.228	-0.649	-0.649	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.872	-0.934	22.847	-11.893	-11.893	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.071	-0.031	24.277	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.048	-0.022	17.775	-0.454	-0.454	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.014	0.006	19.079	-0.825	-0.825	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.018	-0.015	18.498	-0.405	-0.405	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.032	-0.030	18.305	0.248	0.248	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.833	-0.910	13.936	-22.059	-22.059	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.034	-0.021	13.330	-0.235	-0.235	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.000	0.010	16.520	0.727	0.727	0.000	0.000	0.000	0.000
86	A	88	CYS	0	-0.035	-0.019	17.635	-0.816	-0.816	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.009	0.007	20.200	0.506	0.506	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.010	0.002	23.035	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.036	-0.005	24.988	0.365	0.365	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.014	-0.010	28.561	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.092	-0.029	31.477	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.006	-0.038	34.933	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.014	-0.026	37.396	0.035	0.035	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.006	0.010	40.474	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.857	0.922	42.755	6.954	6.954	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.034	0.020	45.552	-0.130	-0.130	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.015	-0.022	46.675	0.021	0.021	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.030	-0.013	47.854	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.880	-0.932	50.330	-6.095	-6.095	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.069	-0.027	44.673	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.031	-0.035	47.577	0.091	0.091	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.876	-0.951	46.816	-6.676	-6.676	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.934	-0.960	45.705	-6.965	-6.965	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.737	-0.836	43.413	-7.289	-7.289	0.000	0.000	0.000	0.000
105	A	107	TRP	0	0.009	0.012	42.034	-0.300	-0.300	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.871	-0.943	41.123	-7.600	-7.600	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.047	-0.015	38.693	-0.303	-0.303	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.019	-0.030	37.471	-0.469	-0.469	0.000	0.000	0.000	0.000
109	A	111	PHE	0	0.033	-0.002	36.252	-0.400	-0.400	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.814	-0.878	36.099	-8.476	-8.476	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.038	-0.022	32.227	-0.262	-0.262	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.042	-0.020	31.836	-0.592	-0.592	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.016	0.011	31.331	-0.331	-0.331	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.783	0.869	32.422	8.022	8.022	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.063	0.025	31.742	-0.130	-0.130	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.007	0.007	26.935	-0.380	-0.380	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.014	-0.008	28.256	-0.279	-0.279	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.046	-0.020	30.070	-0.140	-0.140	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.070	0.023	26.059	-0.141	-0.141	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.013	-0.001	25.042	-0.562	-0.562	0.000	0.000	0.000	0.000
121	A	123	GLN	0	0.071	0.043	26.096	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.049	-0.025	27.303	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.020	0.014	22.399	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	126	CYS	0	-0.014	-0.009	23.634	-0.415	-0.415	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.901	0.949	25.111	10.050	10.050	0.000	0.000	0.000	0.000
126	A	128	HIS	0	0.031	0.022	23.743	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.016	0.008	18.653	-0.116	-0.116	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.041	-0.030	22.295	-0.113	-0.113	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.033	-0.002	25.171	0.201	0.201	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.016	-0.021	21.015	0.375	0.375	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.085	-0.034	21.692	-0.240	-0.240	0.000	0.000	0.000	0.000
132	A	134	THR	0	0.013	0.024	16.729	-0.398	-0.398	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.876	0.944	10.146	29.613	29.613	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.015	0.008	15.164	-1.310	-1.310	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.062	-0.030	13.728	0.114	0.114	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.022	0.007	16.958	0.426	0.426	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.022	-0.006	16.739	-0.120	-0.120	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.018	0.005	19.928	0.198	0.198	0.000	0.000	0.000	0.000
139	A	141	THR	0	0.010	-0.011	23.425	-0.419	-0.419	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.003	0.004	24.950	0.605	0.605	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.039	-0.002	27.559	0.154	0.154	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.060	0.044	29.041	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.004	-0.010	30.231	0.195	0.195	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.024	-0.015	29.642	0.209	0.209	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.745	0.853	26.206	11.581	11.581	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.022	-0.017	32.216	0.231	0.231	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.005	0.005	35.614	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.030	0.016	36.817	0.115	0.115	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.021	0.000	38.819	0.122	0.122	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.001	-0.002	41.440	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.059	0.038	36.896	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.027	0.032	39.189	-0.221	-0.221	0.000	0.000	0.000	0.000
153	A	155	HIS	0	0.006	0.005	40.274	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	156	TYR	0	0.026	0.022	32.001	-0.271	-0.271	0.000	0.000	0.000	0.000
155	A	157	SER	0	0.021	-0.003	35.587	-0.318	-0.318	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.018	0.005	35.563	-0.247	-0.247	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.037	-0.020	35.790	-0.220	-0.220	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.895	0.942	28.991	10.489	10.489	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.004	-0.012	31.314	-0.370	-0.370	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.027	0.000	32.630	-0.201	-0.201	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.002	0.014	27.426	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.030	0.026	26.508	-0.457	-0.457	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.013	0.003	28.903	-0.215	-0.215	0.000	0.000	0.000	0.000
164	A	166	TRP	0	-0.013	-0.022	27.447	0.153	0.153	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.010	-0.021	24.082	-0.368	-0.368	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.046	-0.024	26.151	-0.225	-0.225	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.034	-0.009	27.973	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.049	0.018	25.463	-0.085	-0.085	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.010	0.009	23.851	-0.285	-0.285	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.901	0.947	24.740	10.777	10.777	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.943	-0.964	27.441	-10.339	-10.339	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.025	-0.014	23.179	-0.112	-0.112	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.035	0.033	22.055	-0.490	-0.490	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.056	-0.038	22.588	-0.450	-0.450	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.895	0.948	23.703	11.992	11.992	0.000	0.000	0.000	0.000
176	A	178	ASN	0	-0.029	-0.006	16.597	-0.829	-0.829	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.029	0.028	18.329	-0.892	-0.892	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.766	0.892	12.818	22.988	22.988	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.039	0.012	19.082	-0.188	-0.188	0.000	0.000	0.000	0.000
180	A	182	ASN	0	-0.032	-0.033	18.119	0.721	0.721	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.058	0.004	21.123	0.345	0.345	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.051	0.035	19.420	-0.257	-0.257	0.000	0.000	0.000	0.000
183	A	185	CYS	0	-0.051	-0.025	22.367	0.644	0.644	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.035	0.012	23.947	0.033	0.033	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.039	0.028	25.817	0.470	0.470	0.000	0.000	0.000	0.000
186	A	188	PHE	0	0.012	0.016	28.511	0.067	0.067	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.015	-0.015	25.692	0.048	0.048	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.838	0.901	28.381	11.035	11.035	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.009	-0.014	28.106	-0.252	-0.252	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.034	-0.001	30.838	0.277	0.277	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.076	-0.017	32.203	0.174	0.174	0.000	0.000	0.000	0.000
192	A	194	GLN	0	0.087	0.048	31.646	0.409	0.409	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.811	-0.885	34.644	-8.704	-8.704	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.883	0.963	34.719	9.126	9.126	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.820	-0.891	35.277	-8.849	-8.849	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.043	0.013	37.316	0.210	0.210	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.027	-0.013	40.060	0.237	0.237	0.000	0.000	0.000	0.000
198	A	200	TRP	0	0.001	-0.012	39.067	0.092	0.092	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.794	-0.873	40.086	-7.750	-7.750	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.036	-0.015	43.544	0.141	0.141	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.959	-0.973	45.641	-6.359	-6.359	0.000	0.000	0.000	0.000
202	A	204	LEU	0	-0.049	-0.036	44.961	0.137	0.137	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.730	0.820	42.108	7.434	7.434	0.000	0.000	0.000	0.000
204	A	206	GLY	0	-0.014	0.017	48.336	0.088	0.088	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.081	-0.030	43.854	0.052	0.052	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.019	-0.005	45.857	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	PRO	0	0.069	0.018	42.074	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.793	-0.873	39.128	-8.345	-8.345	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.033	0.000	40.911	-0.109	-0.109	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.013	0.015	39.434	-0.069	-0.069	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.700	0.783	34.746	8.567	8.567	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.009	-0.012	36.635	-0.238	-0.238	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.821	-0.867	38.196	-7.660	-7.660	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.015	-0.032	34.254	-0.235	-0.235	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.017	0.004	33.030	-0.244	-0.244	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.093	-0.052	34.401	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.001	0.001	35.605	0.037	0.037	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.039	-0.022	29.533	-0.305	-0.305	0.000	0.000	0.000	0.000
219	A	221	PRO	0	-0.048	-0.017	29.675	0.009	0.009	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.041	-0.020	24.363	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.012	0.000	28.735	-0.128	-0.128	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.734	0.834	22.969	12.752	12.752	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.002	0.014	29.592	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.832	-0.919	24.354	-12.737	-12.737	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.793	-0.893	23.796	-10.853	-10.853	0.000	0.000	0.000	0.000
226	A	228	PRO	0	-0.012	-0.024	23.473	-0.394	-0.394	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.876	-0.962	19.074	-14.516	-14.516	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.779	-0.837	18.495	-14.512	-14.512	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.009	-0.006	19.107	-0.540	-0.540	0.000	0.000	0.000	0.000
230	A	232	ALA	0	-0.005	0.004	17.476	-0.708	-0.708	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.846	-0.924	13.707	-21.868	-21.868	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.042	-0.020	13.309	-1.671	-1.671	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.001	-0.005	15.206	-0.524	-0.524	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.020	0.015	9.784	-0.978	-0.978	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.010	-0.010	10.356	-2.398	-2.398	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.002	0.004	11.547	-1.312	-1.312	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.057	0.032	12.298	0.384	0.384	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.077	-0.032	7.554	-2.312	-2.312	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.788	-0.872	7.038	-33.009	-33.009	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.033	-0.016	7.508	1.286	1.286	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.031	0.029	9.107	2.480	2.480	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.890	0.931	9.114	30.961	30.961	0.000	0.000	0.000	0.000
243	A	245	PHE	0	-0.019	-0.011	13.096	1.143	1.143	0.000	0.000	0.000	0.000
244	A	246	MET	0	-0.011	0.011	15.969	0.750	0.750	0.000	0.000	0.000	0.000
245	A	247	THR	0	0.058	0.028	17.619	-0.700	-0.700	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.018	0.006	20.491	0.437	0.437	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.053	-0.028	20.489	0.801	0.801	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.078	0.019	22.859	-0.146	-0.146	0.000	0.000	0.000	0.000
249	A	251	ILE	0	-0.024	-0.008	18.748	0.344	0.344	0.000	0.000	0.000	0.000
250	A	252	ASN	0	-0.017	-0.012	22.064	0.192	0.192	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.033	-0.010	20.246	-0.483	-0.483	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.070	0.021	23.012	0.328	0.328	0.000	0.000	0.000	0.000
253	A	255	GLY	0	0.048	0.025	25.040	0.406	0.406	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.008	-0.001	26.468	0.249	0.249	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.012	-0.001	28.139	0.243	0.243	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.789	0.880	29.081	10.266	10.266	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.057	-0.033	27.409	-0.439	-0.439	0.000	0.000	0.000	0.000
258	A	260	ASP	-2	-1.640	-1.774	25.750	-22.344	-22.344	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)