FMO DATABASE

FMODB ID: GV1N1

Calculation Name: 4ZQB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | triethylene glycol | di(hydroxyethyl)ether

Ligand 3-letter code: NAP | PGE | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q3IWN8

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	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4264324.213083
FMO2-HF: Nuclear repulsion	4146678.075621
FMO2-HF: Total energy	-117646.137462
FMO2-MP2: Total energy	-117993.485976

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.
-219.358	-217.075	11.049	-4.842	-8.491	-0.055

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 : 0.767 / q_NPA : 0.882

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	ARG	1	0.753	0.877	3.726	38.062	39.960	-0.019	-0.713	-1.167	0.000
30	A	30	ARG	0	-0.013	-0.013	1.973	-0.807	-2.775	10.397	-2.894	-5.535	-0.039
44	A	44	GLU	-1	-0.873	-0.932	2.737	-59.461	-57.108	0.671	-1.235	-1.789	-0.016
4	A	4	ILE	0	0.016	0.003	6.495	1.771	1.771	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.030	0.025	10.283	0.708	0.708	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.026	-0.010	12.587	1.063	1.063	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.005	-0.009	15.812	0.316	0.316	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.052	-0.060	18.370	0.894	0.894	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.851	0.925	21.857	11.985	11.985	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.006	0.013	23.972	0.660	0.660	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.014	0.001	25.580	-0.134	-0.134	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.053	0.004	23.407	-0.269	-0.269	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.903	-0.943	23.322	-11.538	-11.538	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.008	0.001	25.071	-0.196	-0.196	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.789	-0.866	19.081	-15.732	-15.732	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.038	0.019	20.164	-0.746	-0.746	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.008	0.000	21.033	-0.289	-0.289	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.007	0.000	20.856	-0.267	-0.267	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.036	0.019	16.793	-0.521	-0.521	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.018	0.012	17.483	-0.697	-0.697	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.049	-0.029	19.839	-0.234	-0.234	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.021	0.005	16.355	-0.251	-0.251	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.012	0.005	14.801	-0.774	-0.774	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.827	0.910	15.823	13.540	13.540	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.010	0.003	18.297	0.180	0.180	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.031	-0.010	12.810	-0.187	-0.187	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.005	0.004	12.686	-1.586	-1.586	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.041	-0.019	10.462	-0.174	-0.174	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.837	-0.892	8.057	-40.038	-40.038	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.003	-0.010	8.036	-1.196	-1.196	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.808	-0.886	8.571	-27.029	-27.029	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.029	0.017	11.871	0.206	0.206	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.012	-0.022	13.543	-0.720	-0.720	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.763	0.873	14.339	14.967	14.967	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.924	-0.955	12.611	-16.298	-16.298	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.045	0.002	8.066	-0.783	-0.783	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.020	-0.044	8.657	1.448	1.448	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.006	-0.032	10.068	-1.442	-1.442	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.024	-0.002	7.846	-0.319	-0.319	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.751	-0.845	5.034	-31.477	-31.477	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.868	0.947	6.665	17.115	17.115	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.034	-0.012	8.898	0.569	0.569	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.049	-0.015	6.036	-5.272	-5.272	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.749	-0.836	6.521	-41.772	-41.772	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.016	-0.003	9.208	3.308	3.308	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.035	0.020	12.016	-0.717	-0.717	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.008	0.007	14.874	1.022	1.022	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.000	-0.006	17.424	0.228	0.228	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.028	0.005	20.565	0.522	0.522	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.023	0.016	23.998	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.045	0.032	21.107	0.080	0.080	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.811	-0.908	21.995	-11.950	-11.950	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.020	-0.020	21.773	-0.740	-0.740	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.031	-0.011	22.328	-0.393	-0.393	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.845	-0.942	18.177	-15.687	-15.687	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.030	17.157	-1.151	-1.151	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.033	-0.006	17.833	-0.730	-0.730	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.947	-0.969	15.985	-16.621	-16.621	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.019	-0.003	12.065	-1.460	-1.460	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.021	-0.006	12.886	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.061	-0.060	9.093	3.166	3.166	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.002	0.034	10.847	-1.738	-1.738	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.031	-0.005	10.428	1.720	1.720	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.002	-0.024	12.438	2.820	2.820	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.034	0.018	14.888	-1.029	-1.029	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.029	0.012	17.611	0.727	0.727	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.002	0.006	19.214	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.014	0.023	20.512	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.017	0.004	23.803	0.527	0.527	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.054	0.028	26.802	-0.267	-0.267	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.012	0.004	29.301	0.188	0.188	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.034	-0.003	26.860	-0.394	-0.394	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.813	-0.885	28.833	-10.345	-10.345	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.848	0.893	29.411	10.273	10.273	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.019	0.019	23.942	-0.196	-0.196	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.002	-0.010	26.221	-0.281	-0.281	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.040	-0.019	28.255	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.845	-0.903	27.095	-11.167	-11.167	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.011	0.001	21.997	-0.329	-0.329	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.016	0.019	23.628	-0.464	-0.464	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.051	-0.032	24.339	-0.193	-0.193	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.009	0.013	20.002	-0.142	-0.142	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.029	-0.009	20.378	-0.821	-0.821	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.816	0.905	14.852	19.189	19.189	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.021	-0.012	17.561	0.729	0.729	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.045	0.029	19.185	-0.725	-0.725	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.007	0.005	19.059	0.773	0.773	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.876	0.942	21.807	10.832	10.832	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.026	-0.003	24.234	-0.108	-0.108	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.013	-0.019	25.840	0.559	0.559	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.736	-0.861	27.054	-11.697	-11.697	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.006	-0.007	29.129	0.374	0.374	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.771	-0.852	30.636	-8.951	-8.951	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.003	0.012	29.956	0.267	0.267	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.015	-0.017	32.575	0.314	0.314	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.741	0.841	35.208	9.076	9.076	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.019	0.003	34.664	0.334	0.334	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.011	0.021	36.544	0.311	0.311	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.039	-0.022	38.256	0.275	0.275	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.934	-0.950	39.996	-7.797	-7.797	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.045	0.026	40.459	0.252	0.252	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.017	-0.001	42.253	0.208	0.208	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.025	0.013	44.154	0.213	0.213	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.013	-0.005	45.018	0.203	0.203	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.030	-0.008	42.145	0.141	0.141	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.016	0.010	47.787	0.162	0.162	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.032	-0.039	49.926	0.163	0.163	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.048	-0.048	50.080	0.172	0.172	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.003	0.009	50.736	0.136	0.136	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	-0.002	53.861	0.126	0.126	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.839	0.924	55.296	5.764	5.764	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.825	-0.918	57.113	-5.375	-5.375	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.057	0.004	52.579	0.021	0.021	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.049	0.023	53.843	0.060	0.060	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.037	0.032	56.295	0.073	0.073	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.001	-0.010	59.164	0.141	0.141	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.038	0.020	56.486	0.066	0.066	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.033	-0.018	58.492	0.031	0.031	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.027	-0.021	60.640	0.137	0.137	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.022	0.017	58.451	0.036	0.036	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.925	0.958	56.227	5.736	5.736	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.001	0.001	61.831	0.050	0.050	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.839	0.927	62.842	5.171	5.171	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.007	0.003	66.471	0.085	0.085	0.000	0.000	0.000	0.000
127	A	127	TRP	0	0.005	0.005	65.901	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.956	0.968	67.278	4.810	4.810	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.003	0.018	66.247	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.019	-0.010	62.606	0.087	0.087	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.020	-0.008	65.171	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.017	0.008	58.587	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.782	0.868	60.903	5.480	5.480	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.835	0.873	60.114	5.273	5.273	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.027	0.030	55.438	0.039	0.039	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.709	-0.824	57.503	-5.557	-5.557	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.836	0.923	59.117	5.126	5.126	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.009	-0.008	56.274	0.094	0.094	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.003	-0.003	55.709	-0.098	-0.098	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.021	-0.012	49.639	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.018	0.006	50.226	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.028	-0.014	43.729	-0.085	-0.085	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.012	0.010	44.690	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.039	0.011	40.739	-0.184	-0.184	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.048	-0.029	40.578	0.050	0.050	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.024	0.012	36.328	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.916	-0.975	31.624	-9.707	-9.707	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.039	0.019	33.520	0.126	0.126	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.028	0.024	37.068	0.202	0.202	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.000	-0.008	39.224	0.244	0.244	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.031	0.020	38.308	0.190	0.190	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.033	0.008	40.396	0.181	0.181	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.001	-0.001	42.815	0.195	0.195	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.020	-0.007	41.594	0.189	0.189	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.965	0.980	42.317	7.580	7.580	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.012	0.003	45.635	0.156	0.156	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.826	0.883	46.581	6.975	6.975	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.878	-0.913	47.000	-6.698	-6.698	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.065	-0.019	49.866	0.083	0.083	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.015	-0.012	51.483	0.126	0.126	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.044	-0.035	51.281	0.129	0.129	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.858	-0.914	53.627	-5.882	-5.882	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.008	0.002	48.189	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.034	-0.019	51.163	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.050	0.016	46.992	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.022	-0.015	44.251	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.026	-0.014	41.530	-0.286	-0.286	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.982	0.977	37.177	8.524	8.524	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.012	-0.003	40.249	0.063	0.063	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.038	0.009	43.266	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.870	0.942	39.817	7.614	7.614	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.887	-0.936	44.692	-6.943	-6.943	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.008	0.001	43.036	-0.129	-0.129	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.002	-0.007	46.259	0.158	0.158	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.005	-0.003	48.848	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.027	0.014	47.183	0.018	0.018	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.003	0.017	50.136	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.065	-0.022	47.511	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.042	0.020	48.702	0.147	0.147	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.005	-0.016	46.490	-0.184	-0.184	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.030	0.027	46.221	0.132	0.132	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.815	-0.903	47.328	-6.755	-6.755	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.985	-0.987	49.092	-5.987	-5.987	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.023	-0.034	50.205	0.105	0.105	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.001	0.022	48.230	0.066	0.066	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.720	-0.839	51.187	-5.906	-5.906	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.853	0.925	53.863	6.012	6.012	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.040	0.008	48.699	0.054	0.054	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.016	-0.010	50.755	0.025	0.025	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.074	0.043	54.406	0.047	0.047	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.084	-0.046	56.252	0.082	0.082	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.046	0.010	52.161	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.762	-0.867	55.481	-5.464	-5.464	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.018	-0.008	50.911	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.025	0.013	48.798	-0.065	-0.065	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.014	0.004	44.060	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.055	-0.017	43.415	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.004	-0.008	39.069	-0.127	-0.127	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.005	0.000	38.901	-0.159	-0.159	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.014	0.020	34.715	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.016	0.024	35.828	0.271	0.271	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.012	-0.016	35.573	-0.227	-0.227	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.026	-0.019	37.474	0.091	0.091	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.897	-0.960	39.210	-8.111	-8.111	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.027	-0.037	39.405	0.157	0.157	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.945	0.976	39.072	8.168	8.168	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.014	0.006	42.881	0.114	0.114	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.037	-0.001	44.636	0.154	0.154	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.021	-0.024	46.990	0.171	0.171	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.755	-0.878	49.234	-6.273	-6.273	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.059	0.007	51.480	0.061	0.061	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.797	0.885	54.722	5.881	5.881	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.787	0.862	49.006	6.562	6.562	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.004	-0.008	51.665	0.028	0.028	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.036	-0.014	54.771	0.075	0.075	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.086	-0.039	55.626	0.095	0.095	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.043	-0.004	52.982	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.034	-0.005	57.271	0.100	0.100	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.931	-0.976	59.706	-5.078	-5.078	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.027	-0.007	60.796	0.039	0.039	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.028	0.003	56.077	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.043	-0.033	54.036	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.014	0.007	49.656	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.009	0.007	44.827	0.011	0.011	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.014	-0.019	42.766	-0.193	-0.193	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.025	-0.009	39.844	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.022	0.028	38.505	-0.238	-0.238	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.856	0.886	32.650	9.276	9.276	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.052	0.059	39.445	0.196	0.196	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.039	0.002	39.820	0.146	0.146	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.055	-0.010	39.266	0.056	0.056	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.071	-0.028	43.479	0.151	0.151	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.841	-0.907	46.835	-6.509	-6.509	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.010	-0.016	47.145	0.066	0.066	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.012	0.005	49.610	0.083	0.083	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.041	0.009	52.951	0.120	0.120	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.005	0.000	49.862	0.086	0.086	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.025	-0.010	52.685	0.077	0.077	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.928	-0.966	55.160	-5.554	-5.554	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.015	-0.009	56.256	0.110	0.110	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.025	0.006	53.207	0.058	0.058	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.878	-0.930	57.782	-5.488	-5.488	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.079	-0.068	60.607	0.095	0.095	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.064	-0.032	61.357	0.093	0.093	0.000	0.000	0.000	0.000
245	A	245	ARG	0	0.060	0.067	58.503	0.075	0.075	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.012	-0.004	54.560	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.000	0.001	57.812	0.058	0.058	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.028	-0.019	52.326	-0.080	-0.080	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.035	0.020	50.357	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.020	-0.009	45.794	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.012	-0.010	45.074	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.750	-0.851	39.076	-8.350	-8.350	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.017	0.017	37.733	-0.196	-0.196	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.021	-0.042	39.342	0.278	0.278	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.968	-0.983	39.190	-7.835	-7.835	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.030	-0.017	38.517	-0.154	-0.154	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.797	-0.865	35.882	-8.747	-8.747	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.009	-0.021	35.309	-0.219	-0.219	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.005	0.023	38.333	0.059	0.059	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.021	0.002	41.572	0.115	0.115	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.923	-0.964	43.688	-6.556	-6.556	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.021	-0.014	46.619	0.119	0.119	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.014	0.007	46.577	0.148	0.148	0.000	0.000	0.000	0.000
264	A	264	PRO	0	0.047	0.012	48.658	0.040	0.040	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.007	-0.019	46.871	0.081	0.081	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.044	-0.016	43.171	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.015	-0.002	49.606	0.041	0.041	0.000	0.000	0.000	0.000
268	A	268	HIS	0	-0.029	-0.022	52.924	0.087	0.087	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.037	-0.024	54.286	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.802	0.904	55.884	5.479	5.479	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.038	0.018	49.440	-0.073	-0.073	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.030	-0.012	47.474	0.053	0.053	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.000	0.008	44.301	-0.115	-0.115	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.039	-0.017	42.109	0.045	0.045	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.034	-0.024	38.443	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.035	-0.033	34.614	-0.388	-0.388	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.054	-0.041	35.510	-0.264	-0.264	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.084	-0.063	37.439	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.011	-0.026	34.716	0.070	0.070	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.002	0.019	32.349	-0.259	-0.259	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.054	-0.055	26.210	0.218	0.218	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.801	-0.877	28.415	-11.077	-11.077	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.002	-0.015	24.974	-0.412	-0.412	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.943	-0.951	23.894	-12.053	-12.053	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.047	-0.062	24.175	-0.498	-0.498	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.034	0.012	24.052	-0.452	-0.452	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.022	-0.033	20.154	-0.921	-0.921	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.002	0.004	19.567	-0.907	-0.907	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.068	-0.022	20.750	-0.456	-0.456	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.002	0.001	16.598	-0.515	-0.515	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.049	0.017	16.106	-1.151	-1.151	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.033	-0.013	16.306	-0.904	-0.904	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.067	-0.053	17.609	-0.038	-0.038	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.003	0.002	11.527	-0.661	-0.661	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.007	0.005	12.639	-1.679	-1.679	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.860	-0.929	13.986	-17.579	-17.579	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.003	0.002	9.118	0.232	0.232	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.697	0.781	6.789	37.249	37.249	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.049	-0.008	10.373	-1.087	-1.087	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.079	-0.064	13.188	0.378	0.378	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.011	0.021	12.190	0.570	0.570	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.854	0.934	13.172	15.533	15.533	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.013	0.012	14.750	-0.493	-0.493	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.024	-0.004	16.637	1.016	1.016	0.000	0.000	0.000	0.000
305	A	305	PRO	0	-0.032	-0.026	19.831	0.105	0.105	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.012	0.003	21.641	-0.154	-0.154	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.045	-0.021	23.737	0.505	0.505	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.818	-0.877	26.179	-10.691	-10.691	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.007	-0.011	25.355	0.368	0.368	0.000	0.000	0.000	0.000
310	A	310	THR	0	-0.092	-0.057	29.275	0.380	0.380	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.796	0.885	31.654	10.318	10.318	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.016	0.003	31.865	0.291	0.291	0.000	0.000	0.000	0.000
313	A	313	TYR	-1	-0.842	-0.891	30.985	-10.351	-10.351	0.000	0.000	0.000	0.000

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