FMO DATABASE

FMODB ID: QM81Y

Calculation Name: 2PZ8-A-Xray547

Preferred Name: NH(3)-dependent NAD(+) synthetase

Target Type: SINGLE PROTEIN

Ligand Name: diphosphomethylphosphonic acid adenosyl ester | glycerol | magnesium ion

Ligand 3-letter code: APC | GOL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PZ8

Chain ID: A

ChEMBL ID: CHEMBL5271

UniProt ID: Q81RP3

Base Structure: X-ray

Registration Date: 2025-10-04

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3795500.632074
FMO2-HF: Nuclear repulsion	3687894.446177
FMO2-HF: Total energy	-107606.185898
FMO2-MP2: Total energy	-107923.985997

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.
-228.593	-222.953	19.544	-11.516	-13.67	-0.118

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 : 0.755 / q_NPA : 0.862

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	0.034	0.020	3.508	-3.733	-1.919	0.014	-0.864	-0.964	-0.001
5	A	5	GLU	-1	-0.825	-0.904	1.955	-121.794	-121.147	15.596	-8.468	-7.775	-0.100
6	A	6	GLN	0	-0.095	-0.049	2.207	-1.511	0.416	3.639	-1.873	-3.694	-0.018
7	A	7	ILE	0	0.038	0.029	3.827	5.149	5.438	0.009	-0.054	-0.244	0.000
9	A	9	LYS	1	0.923	0.965	3.204	32.134	33.097	0.286	-0.257	-0.993	0.001
4	A	4	GLN	0	0.033	0.015	5.943	-0.250	-0.250	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.037	-0.003	5.328	1.364	1.364	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.027	-0.014	5.689	2.602	2.602	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.024	-0.003	8.470	2.096	2.096	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.030	-0.014	9.502	1.178	1.178	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.002	0.005	9.417	1.346	1.346	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.046	-0.023	9.754	-1.008	-1.008	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.010	-0.011	9.817	1.194	1.194	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.020	-0.007	12.686	0.945	0.945	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.018	-0.006	15.557	-0.248	-0.248	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.808	-0.911	18.264	-11.327	-11.327	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.022	-0.003	21.731	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.872	0.933	23.805	10.301	10.301	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.006	0.000	21.628	0.174	0.174	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.772	-0.860	18.045	-14.836	-14.836	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.020	0.009	21.668	0.072	0.072	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.704	0.796	24.901	9.863	9.863	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.854	0.910	17.027	14.733	14.733	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.770	0.871	16.799	14.238	14.238	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.009	0.012	23.638	0.167	0.167	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.801	-0.883	25.191	-9.798	-9.798	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.007	0.001	22.342	0.139	0.139	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	0.001	24.543	0.167	0.167	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.794	0.888	27.561	9.356	9.356	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.919	-0.968	26.174	-9.795	-9.795	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.018	-0.013	25.443	0.082	0.082	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.000	-0.002	27.840	0.196	0.196	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.808	0.897	31.121	9.066	9.066	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.891	0.952	28.096	9.728	9.728	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.018	0.005	30.348	0.144	0.144	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.035	0.001	32.948	0.199	0.199	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.026	-0.003	34.224	0.228	0.228	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.880	0.923	36.294	7.058	7.058	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.037	0.027	34.889	0.133	0.133	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.007	-0.005	30.237	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.017	-0.006	33.466	0.268	0.268	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.013	0.011	29.507	-0.269	-0.269	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.032	0.016	32.728	0.270	0.270	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.031	-0.004	32.514	-0.298	-0.298	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.048	0.006	31.517	0.225	0.225	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.102	0.050	34.018	0.201	0.201	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.000	0.015	30.711	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.015	0.003	23.684	0.113	0.113	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.766	-0.867	24.422	-11.797	-11.797	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.013	0.011	26.340	0.141	0.141	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.005	-0.011	29.357	0.333	0.333	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.017	0.001	23.931	0.166	0.166	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.003	-0.005	26.219	0.106	0.106	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.052	0.020	27.798	0.155	0.155	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.841	0.931	31.116	8.468	8.468	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.007	25.250	0.105	0.105	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.020	0.006	29.479	0.070	0.070	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.002	-0.019	31.386	0.112	0.112	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.003	-0.002	30.941	0.156	0.156	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.007	0.015	30.328	0.114	0.114	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.031	-0.022	32.293	0.134	0.134	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.846	-0.917	35.900	-7.605	-7.605	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.765	-0.841	31.816	-8.901	-8.901	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.009	-0.004	32.988	0.147	0.147	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.750	0.839	36.362	7.487	7.487	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.066	-0.035	38.330	0.302	0.302	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.872	-0.914	33.612	-8.463	-8.463	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.018	0.000	38.438	0.040	0.040	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.014	0.000	38.926	0.104	0.104	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.045	-0.039	40.002	0.057	0.057	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.034	0.016	36.920	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.033	-0.019	38.532	0.176	0.176	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.017	0.007	33.723	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.035	-0.014	37.176	0.200	0.200	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.031	0.022	36.379	-0.214	-0.214	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.018	-0.027	36.484	0.233	0.233	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.758	0.847	36.834	7.594	7.594	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.010	-0.003	35.072	0.116	0.116	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.053	0.033	38.043	-0.208	-0.208	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.040	-0.062	39.974	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.841	0.910	41.612	6.741	6.741	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.038	-0.014	44.614	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.009	0.001	36.825	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.899	0.941	38.303	8.117	8.117	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.792	-0.863	36.070	-8.264	-8.264	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.802	-0.881	38.952	-7.391	-7.391	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.870	-0.938	41.252	-7.437	-7.437	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.704	-0.812	36.341	-8.250	-8.250	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.024	-0.013	37.091	-0.174	-0.174	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.063	-0.037	38.125	0.018	0.018	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.011	0.015	37.810	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	0.000	34.665	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	-0.018	36.319	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.051	-0.027	38.695	0.072	0.072	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.004	0.013	31.666	0.048	0.048	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.044	-0.024	33.630	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.064	-0.039	36.091	0.085	0.085	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.019	0.014	37.686	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.764	-0.827	39.021	-7.269	-7.269	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.039	-0.028	40.666	0.149	0.149	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.014	0.014	40.441	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.022	-0.006	41.393	0.195	0.195	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.019	0.011	41.708	-0.190	-0.190	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.018	-0.013	41.400	0.166	0.166	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.779	-0.882	41.715	-7.062	-7.062	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.009	-0.007	38.044	0.098	0.098	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.005	-0.003	41.933	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.023	-0.007	44.196	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.024	-0.010	42.434	0.078	0.078	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.001	-0.009	39.649	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.724	-0.826	42.326	-6.897	-6.897	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.032	-0.004	45.484	0.084	0.084	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.017	-0.008	39.632	0.038	0.038	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.041	0.001	42.708	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.004	-0.002	43.969	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.002	-0.004	46.469	0.159	0.159	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.096	-0.075	40.163	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.910	-0.967	44.887	-6.534	-6.534	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.094	-0.043	46.973	0.144	0.144	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.075	-0.037	47.110	0.111	0.111	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.042	-0.016	42.763	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.946	-0.955	46.125	-6.244	-6.244	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.919	-0.928	41.237	-7.551	-7.551	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.024	0.010	44.543	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.046	-0.020	38.801	-0.162	-0.162	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.032	0.011	36.244	0.040	0.040	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.742	-0.872	37.762	-8.239	-8.239	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.055	0.025	28.424	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.012	0.004	33.535	-0.385	-0.385	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.867	0.926	35.212	7.273	7.273	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.039	0.015	34.590	0.066	0.066	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.008	-0.019	30.384	-0.252	-0.252	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.043	-0.014	32.945	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.797	0.878	35.856	8.034	8.034	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.037	0.016	30.946	0.064	0.064	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.880	0.944	29.457	9.543	9.543	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.004	0.008	34.095	0.087	0.087	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.890	0.958	33.979	8.620	8.620	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.011	0.036	31.101	0.107	0.107	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.015	-0.013	33.486	0.103	0.103	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.030	-0.028	36.802	0.201	0.201	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.005	-0.007	31.842	0.054	0.054	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.012	-0.028	30.048	0.110	0.110	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.051	-0.002	36.032	0.149	0.149	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.021	-0.020	38.524	0.177	0.177	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.041	0.017	36.466	0.104	0.104	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.004	-0.007	37.450	0.080	0.080	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.076	-0.042	39.602	0.260	0.260	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.877	0.942	40.465	6.824	6.824	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.022	0.030	38.980	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.092	-0.034	36.072	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.022	0.007	29.871	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.002	-0.004	30.122	0.096	0.096	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.017	-0.004	26.629	-0.307	-0.307	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.047	0.011	25.309	0.193	0.193	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.030	-0.051	24.450	0.027	0.027	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.818	-0.903	18.419	-14.997	-14.997	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.023	-0.013	17.931	-0.599	-0.599	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.007	0.010	13.093	-0.255	-0.255	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.026	-0.001	14.982	-0.687	-0.687	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.921	-0.950	17.244	-12.469	-12.469	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.055	0.019	15.181	-0.192	-0.192	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.056	-0.031	12.434	-0.530	-0.530	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.016	-0.014	14.788	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.044	0.035	17.931	0.611	0.611	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.087	-0.033	19.478	0.786	0.786	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.096	0.057	19.134	0.338	0.338	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.052	-0.027	24.364	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.852	0.920	23.135	12.218	12.218	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.025	-0.014	26.347	0.370	0.370	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.026	0.013	28.499	0.397	0.397	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.800	-0.899	26.326	-10.831	-10.831	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.033	0.018	24.505	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.084	-0.038	24.918	-0.230	-0.230	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.022	-0.013	26.100	0.344	0.344	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.822	-0.876	26.314	-9.659	-9.659	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.060	-0.026	24.148	-0.247	-0.247	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.058	0.042	19.965	0.280	0.280	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.009	0.015	20.854	-0.541	-0.541	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.034	-0.015	20.731	-0.179	-0.179	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.051	0.018	15.175	-0.643	-0.643	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.028	0.023	13.481	0.170	0.170	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.059	-0.014	14.254	-0.548	-0.548	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.011	-0.023	14.620	0.088	0.088	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.833	0.905	17.094	12.999	12.999	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.739	0.821	17.943	16.644	16.644	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.000	0.005	15.071	0.687	0.687	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.047	0.026	20.511	0.486	0.486	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.912	0.952	22.868	12.282	12.282	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.007	0.010	22.985	0.446	0.446	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.037	-0.014	21.921	0.362	0.362	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.005	-0.004	25.533	0.400	0.400	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.030	-0.007	28.171	0.349	0.349	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.869	-0.915	27.585	-9.796	-9.796	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.051	-0.032	28.513	0.267	0.267	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.014	0.004	31.401	0.280	0.280	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.054	-0.029	31.994	0.254	0.254	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.841	-0.929	33.901	-8.036	-8.036	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.884	-0.958	33.386	-8.826	-8.826	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.811	0.873	33.248	8.047	8.047	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.031	-0.027	32.557	-0.179	-0.179	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.008	0.000	28.267	-0.348	-0.348	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.051	-0.022	28.747	-0.449	-0.449	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.698	0.846	31.204	8.758	8.758	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.024	-0.004	30.026	-0.309	-0.309	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.042	-0.018	25.897	0.203	0.203	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.020	-0.011	28.663	0.098	0.098	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.053	0.031	28.494	0.065	0.065	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.927	-0.957	30.383	-8.126	-8.126	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.009	-0.003	30.472	0.221	0.221	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.037	-0.002	33.288	0.167	0.167	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.793	-0.888	36.782	-7.442	-7.442	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.941	-0.972	39.879	-7.108	-7.108	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.860	0.936	34.537	8.916	8.916	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.060	0.047	36.504	-0.252	-0.252	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.021	-0.034	35.050	0.093	0.093	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.086	-0.047	31.149	0.147	0.147	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.010	0.016	29.886	-0.156	-0.156	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.756	-0.877	25.231	-11.431	-11.431	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.820	-0.920	24.807	-12.223	-12.223	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.097	-0.043	26.339	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.879	-0.919	27.137	-10.424	-10.424	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.060	-0.026	21.499	-0.382	-0.382	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.007	-0.009	23.604	-0.340	-0.340	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.052	-0.024	18.829	-0.463	-0.463	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.002	-0.019	22.657	0.115	0.115	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.008	-0.067	20.324	-0.958	-0.958	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.876	-0.913	19.808	-13.560	-13.560	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.015	0.005	18.858	-0.693	-0.693	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.002	0.004	16.282	-1.318	-1.318	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.736	-0.877	14.967	-16.585	-16.585	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.817	-0.889	15.005	-17.571	-17.571	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.057	-0.050	9.735	-1.439	-1.439	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.009	0.008	10.718	-2.678	-2.678	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.832	-0.900	10.486	-18.187	-18.187	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.000	-0.015	9.426	-0.161	-0.161	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.819	0.919	10.141	16.645	16.645	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.014	-0.009	12.088	-0.708	-0.708	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.025	0.019	13.570	1.660	1.660	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.012	-0.017	15.299	-0.777	-0.777	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.028	0.004	15.313	-0.356	-0.356	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.920	-0.939	16.361	-15.373	-15.373	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.044	0.009	17.170	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.009	0.000	12.650	-0.247	-0.247	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.920	-0.957	14.137	-18.443	-18.443	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.853	0.924	15.689	14.032	14.032	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.011	-0.003	13.151	0.614	0.614	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.830	-0.900	9.695	-31.878	-31.878	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.967	0.990	12.833	15.496	15.496	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.890	0.959	15.853	14.399	14.399	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.037	0.038	10.320	0.122	0.122	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.049	-0.034	11.525	0.979	0.979	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.025	0.006	13.847	0.513	0.513	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.030	-0.011	16.676	0.851	0.851	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.757	-0.862	12.542	-19.831	-19.831	0.000	0.000	0.000	0.000
258	A	258	HIS	0	0.009	-0.013	15.976	0.573	0.573	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.750	0.862	19.041	13.627	13.627	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.805	0.883	13.323	19.216	19.216	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.083	-0.026	13.758	0.433	0.433	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.010	0.006	18.254	0.612	0.612	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.029	-0.037	21.279	-0.226	-0.226	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.011	0.014	21.650	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.022	-0.027	22.523	0.627	0.627	0.000	0.000	0.000	0.000
266	A	266	MET	0	0.003	-0.012	22.551	-0.373	-0.373	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.021	-0.026	22.368	-0.114	-0.114	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.825	-0.866	18.506	-13.542	-13.542	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.844	-0.940	14.764	-15.294	-15.294	0.000	0.000	0.000	0.000
270	A	270	TRP	0	0.002	-0.002	13.431	-0.760	-0.760	0.000	0.000	0.000	0.000
271	A	271	TRP	0	0.003	-0.006	14.462	-0.534	-0.534	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.796	0.907	16.835	13.833	13.833	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.024	-0.013	10.591	-0.205	-0.205	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.034	0.003	13.470	-1.130	-1.130	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.010	-0.008	15.108	0.905	0.905	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.014	-0.012	17.132	0.959	0.959	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.040	-0.017	16.842	-0.724	-0.724	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.940	-0.961	20.129	-13.155	-13.155	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.061	-0.039	22.672	-0.075	-0.075	0.000	0.000	0.000	0.000
280	A	280	HIS	-1	-0.916	-0.934	25.346	-10.861	-10.861	0.000	0.000	0.000	0.000

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