FMO DATABASE

FMODB ID: N69LQ

Calculation Name: 7KF3-D-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | guanosine-5'-diphosphate-rhamnose

Ligand 3-letter code: NAP | GDR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7KF3

Chain ID: D

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	362
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6097915.211164
FMO2-HF: Nuclear repulsion	5954713.991147
FMO2-HF: Total energy	-143201.220017
FMO2-MP2: Total energy	-143622.887363

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.
-150.045	-147.548	0.063	-1.272	-1.289	-0.007

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 : 0.847 / q_NPA : 0.913

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	LYS	1	0.893	0.954	3.067	20.739	23.095	0.065	-1.260	-1.162	-0.007
4	A	4	VAL	0	0.009	0.015	4.624	5.807	5.931	-0.001	-0.009	-0.114	0.000
81	A	81	ASP	-1	-0.776	-0.870	4.950	-53.085	-53.068	-0.001	-0.003	-0.013	0.000
5	A	5	ALA	0	0.006	0.007	6.961	1.994	1.994	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.014	-0.011	10.642	0.631	0.631	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.006	0.012	13.758	0.816	0.816	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.010	-0.007	17.185	0.446	0.446	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.046	0.005	20.477	0.237	0.237	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.007	0.007	17.650	0.387	0.387	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.018	0.003	21.553	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.013	0.018	24.841	0.680	0.680	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.026	-0.043	25.484	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.768	-0.861	23.539	-12.523	-12.523	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.019	0.003	20.784	-0.595	-0.595	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.052	0.032	20.328	-0.787	-0.787	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.012	-0.009	21.410	-0.421	-0.421	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.011	0.003	16.781	-0.478	-0.478	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.038	0.011	16.704	-1.173	-1.173	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.829	-0.897	16.928	-14.598	-14.598	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.013	-0.001	16.938	-0.684	-0.684	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.034	-0.028	12.796	-0.900	-0.900	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.002	0.002	12.740	-2.088	-2.088	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.019	-0.008	13.636	-0.820	-0.820	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.822	0.939	11.513	20.264	20.264	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.003	0.009	9.410	-2.358	-2.358	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.055	-0.069	8.279	-4.711	-4.711	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.014	0.007	7.404	1.847	1.847	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.018	-0.009	9.101	-0.370	-0.370	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.084	0.047	10.064	3.526	3.526	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.027	0.006	13.937	0.323	0.323	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.039	-0.012	17.583	0.386	0.386	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.841	0.907	20.190	12.415	12.415	0.000	0.000	0.000	0.000
34	A	34	ARG	1	1.030	1.025	23.452	10.566	10.566	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.963	0.983	26.890	10.045	10.045	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.019	-0.030	29.006	0.069	0.069	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.017	-0.012	31.590	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.027	0.021	33.608	0.162	0.162	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.044	0.031	28.711	-0.275	-0.275	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.029	0.012	27.636	0.060	0.060	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.040	-0.050	24.633	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.058	0.038	26.380	-0.361	-0.361	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.766	0.880	26.263	11.042	11.042	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.007	-0.006	21.298	-0.242	-0.242	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.814	-0.882	23.114	-12.441	-12.441	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.035	-0.026	24.370	0.075	0.075	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.035	-0.019	19.410	-0.184	-0.184	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.060	-0.046	18.570	-0.482	-0.482	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.029	-0.003	21.841	0.188	0.188	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.766	-0.885	19.817	-16.066	-16.066	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.072	-0.047	22.528	0.306	0.306	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.084	-0.040	19.780	0.178	0.178	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.952	-0.956	20.559	-13.326	-13.326	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.059	-0.023	14.108	0.311	0.311	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.019	-0.012	15.358	-1.386	-1.386	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.016	-0.013	15.705	-0.779	-0.779	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.867	-0.917	9.416	-31.058	-31.058	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.028	0.018	12.873	-1.021	-1.021	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.003	0.016	13.716	1.408	1.408	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	-0.011	16.016	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.019	-0.020	14.508	1.445	1.445	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.027	-0.023	19.842	0.654	0.654	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.010	-0.014	22.899	-0.278	-0.278	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.852	-0.915	23.940	-10.903	-10.903	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.004	0.015	23.191	-0.216	-0.216	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.040	-0.038	26.085	0.113	0.113	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.833	-0.911	27.178	-11.420	-11.420	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.049	0.005	24.962	-0.482	-0.482	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.012	0.015	23.761	-0.580	-0.580	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.061	-0.024	23.051	-0.734	-0.734	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.011	0.011	20.622	-0.810	-0.810	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.036	0.015	19.060	-1.012	-1.012	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.887	0.954	18.552	14.346	14.346	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.029	-0.021	16.029	-0.774	-0.774	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.021	0.019	14.758	-1.919	-1.919	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.043	0.019	13.621	-2.710	-2.710	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.080	-0.035	13.856	-0.767	-0.767	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.034	-0.022	10.595	-1.112	-1.112	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.821	0.908	9.131	20.486	20.486	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.016	0.022	8.171	-3.717	-3.717	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.790	-0.811	8.305	-24.352	-24.352	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.014	0.001	11.512	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.015	-0.038	13.218	1.486	1.486	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.019	0.005	17.622	0.149	0.149	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.004	-0.012	20.292	0.658	0.658	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.065	-0.018	22.980	0.610	0.610	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.011	-0.023	24.918	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.068	-0.023	28.548	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.002	-0.016	30.173	0.238	0.238	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.011	-0.009	32.226	0.127	0.127	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.023	0.005	35.914	0.134	0.134	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.020	0.006	38.178	0.154	0.154	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.107	0.054	37.936	0.104	0.104	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.070	-0.042	37.227	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.009	-0.033	38.835	0.044	0.044	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.932	-0.950	41.851	-7.289	-7.289	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.924	-0.967	37.258	-8.596	-8.596	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.008	0.008	37.898	-0.321	-0.321	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.931	-0.966	37.566	-8.357	-8.357	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.029	0.010	31.988	-0.393	-0.393	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.023	-0.003	33.422	-0.383	-0.383	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.012	0.006	32.668	-0.343	-0.343	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.039	0.010	31.898	-0.600	-0.600	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.001	-0.003	29.156	-0.437	-0.437	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.779	-0.913	27.982	-10.922	-10.922	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.047	-0.011	28.365	-0.287	-0.287	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.000	-0.012	28.571	-0.299	-0.299	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.039	0.024	25.852	-0.330	-0.330	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.013	-0.003	23.676	-0.592	-0.592	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.017	0.015	23.408	-0.447	-0.447	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.790	0.889	24.006	10.739	10.739	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.021	-0.004	18.731	-0.593	-0.593	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.004	0.011	19.204	-0.857	-0.857	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.743	-0.817	20.646	-13.020	-13.020	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.052	-0.022	18.768	-0.182	-0.182	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.005	-0.010	15.224	-0.572	-0.572	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.820	0.894	17.102	12.262	12.262	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.036	-0.019	19.811	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.065	-0.026	15.922	0.104	0.104	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.010	0.017	15.668	-1.222	-1.222	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.059	-0.019	12.205	-1.060	-1.060	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.831	-0.923	13.678	-18.262	-18.262	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.886	0.938	14.015	19.580	19.580	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.122	-0.066	6.755	1.605	1.605	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.035	-0.036	10.080	-1.249	-1.249	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.797	0.896	11.946	24.088	24.088	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.028	-0.003	13.998	-0.532	-0.532	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.038	0.019	16.982	0.851	0.851	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.050	0.033	19.256	-0.515	-0.515	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.001	-0.002	22.733	0.259	0.259	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.016	-0.012	24.966	0.581	0.581	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.040	-0.024	28.101	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.077	0.050	31.200	0.067	0.067	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.839	-0.949	34.395	-8.213	-8.213	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.063	-0.012	31.134	0.219	0.219	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.025	-0.040	34.159	0.085	0.085	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.005	38.453	0.205	0.205	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.052	-0.009	40.807	0.132	0.132	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.008	-0.001	40.705	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.023	-0.020	42.320	0.249	0.249	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.860	-0.890	40.628	-7.856	-7.856	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.001	0.014	42.549	-0.125	-0.125	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.013	-0.011	39.369	0.164	0.164	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.012	-0.007	37.632	-0.086	-0.086	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.928	0.948	35.167	8.320	8.320	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.804	-0.917	30.226	-10.343	-10.343	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.017	-0.011	33.426	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.052	-0.032	36.604	0.161	0.161	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.019	-0.005	37.612	-0.196	-0.196	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.001	-0.012	32.635	0.121	0.121	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.007	0.009	38.479	0.222	0.222	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.009	0.000	37.564	0.072	0.072	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.870	0.926	39.912	7.211	7.211	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.049	0.033	38.686	0.082	0.082	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.025	0.010	39.047	-0.150	-0.150	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.036	0.023	31.307	-0.328	-0.328	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.015	0.006	34.383	-0.284	-0.284	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.020	0.008	35.347	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.016	-0.002	33.017	-0.163	-0.163	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.855	0.918	27.435	11.094	11.094	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.041	0.025	30.865	-0.274	-0.274	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.010	0.000	29.522	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.010	-0.006	27.512	-0.272	-0.272	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.028	0.006	27.163	-0.429	-0.429	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.068	0.010	28.088	-0.392	-0.392	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.033	0.000	26.324	-0.109	-0.109	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.017	-0.029	22.681	-0.584	-0.584	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.051	-0.010	24.461	-0.425	-0.425	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.010	0.002	26.648	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.040	-0.062	22.294	0.147	0.147	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.792	0.885	22.523	12.243	12.243	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.975	-0.997	23.535	-10.966	-10.966	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.040	-0.016	26.809	0.122	0.122	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.044	-0.039	22.525	0.184	0.184	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.008	0.020	21.803	-0.538	-0.538	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.014	0.002	17.535	-0.811	-0.811	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.007	-0.024	15.905	0.495	0.495	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.011	0.013	17.493	-0.765	-0.765	0.000	0.000	0.000	0.000
180	A	180	CYS	0	-0.056	-0.020	19.513	0.596	0.596	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.030	0.007	22.086	-0.196	-0.196	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.099	0.034	24.040	0.169	0.169	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.064	-0.034	25.219	0.164	0.164	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.048	-0.010	25.249	0.171	0.171	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.060	0.019	29.310	0.267	0.267	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.007	0.013	31.613	-0.373	-0.373	0.000	0.000	0.000	0.000
187	A	187	HIS	1	0.832	0.885	27.242	11.281	11.281	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.748	-0.813	31.504	-9.477	-9.477	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.044	0.015	30.436	-0.356	-0.356	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.079	0.033	32.075	0.114	0.114	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.018	0.026	27.263	0.113	0.113	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.803	0.895	31.021	9.521	9.521	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.005	-0.002	32.823	0.142	0.142	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.831	-0.936	34.472	-8.956	-8.956	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.015	0.015	37.948	0.139	0.139	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.031	0.002	33.537	0.075	0.075	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.019	0.000	38.186	0.036	0.036	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.014	-0.007	36.712	0.156	0.156	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.823	0.886	35.324	9.034	9.034	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.764	0.896	38.871	7.290	7.290	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.004	-0.001	42.045	0.205	0.205	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.019	-0.010	39.781	0.134	0.134	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.840	0.925	39.726	7.989	7.989	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.020	-0.007	42.530	0.127	0.127	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.018	0.003	45.849	0.160	0.160	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.015	43.901	0.147	0.147	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.814	0.868	41.881	7.618	7.618	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.034	-0.010	47.900	0.137	0.137	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.849	0.936	48.945	6.410	6.410	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.036	-0.020	47.525	0.089	0.089	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.020	0.025	50.836	0.090	0.090	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.056	-0.025	49.039	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.034	-0.029	47.784	-0.137	-0.137	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.001	-0.002	51.632	0.079	0.079	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.833	0.913	52.834	5.823	5.823	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.013	0.012	46.536	-0.124	-0.124	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.024	0.012	49.946	0.043	0.043	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.015	-0.023	45.935	-0.208	-0.208	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.054	0.035	47.650	0.126	0.126	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.022	-0.033	47.191	0.191	0.191	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.007	0.000	47.430	-0.173	-0.173	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.806	-0.886	48.844	-6.301	-6.301	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.046	-0.004	44.263	-0.139	-0.139	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.001	-0.007	44.096	-0.075	-0.075	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.774	0.867	38.320	7.887	7.887	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.761	-0.837	36.058	-8.990	-8.990	0.000	0.000	0.000	0.000
227	A	227	TRP	0	0.000	-0.010	35.708	-0.151	-0.151	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.040	0.022	32.546	0.065	0.065	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.019	-0.030	29.357	-0.268	-0.268	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.005	-0.021	27.411	-0.322	-0.322	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.882	0.929	24.099	12.061	12.061	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.763	-0.882	24.363	-11.825	-11.825	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.004	-0.006	25.173	-0.280	-0.280	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.009	-0.006	20.938	-0.364	-0.364	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.844	-0.900	20.148	-14.982	-14.982	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.010	0.011	20.167	-0.598	-0.598	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.014	-0.014	20.022	-0.824	-0.824	0.000	0.000	0.000	0.000
238	A	238	TRP	0	0.067	0.023	12.713	0.504	0.504	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.005	0.007	16.287	-1.084	-1.084	0.000	0.000	0.000	0.000
240	A	240	MET	0	0.000	0.017	18.060	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.018	0.004	14.219	0.067	0.067	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.102	-0.064	12.052	-3.350	-3.350	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.026	0.000	14.754	0.367	0.367	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.865	-0.932	16.223	-17.985	-17.985	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.052	-0.037	17.904	-0.196	-0.196	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.037	0.015	19.409	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.747	-0.863	20.924	-11.254	-11.254	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.738	-0.840	23.672	-12.620	-12.620	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.027	-0.007	23.328	0.378	0.378	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.011	0.011	27.464	-0.121	-0.121	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.041	-0.015	25.722	-0.109	-0.109	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.007	0.007	29.356	0.127	0.127	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.058	-0.067	32.636	-0.141	-0.141	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.026	0.024	34.971	0.052	0.052	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.795	0.906	38.015	7.778	7.778	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.057	0.042	39.495	-0.262	-0.262	0.000	0.000	0.000	0.000
257	A	257	TYR	-1	-0.893	-0.948	40.186	-7.612	-7.612	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.002	-0.023	43.277	-0.075	-0.075	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.018	-0.015	43.770	-0.082	-0.082	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.758	0.823	45.660	6.189	6.189	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.792	-0.864	46.235	-6.970	-6.970	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.005	-0.001	39.030	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.013	-0.014	44.605	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.034	-0.031	47.226	0.108	0.108	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.025	-0.005	42.443	0.095	0.095	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.054	0.014	43.858	0.033	0.033	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.009	-0.005	45.379	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.967	0.985	47.519	6.865	6.865	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.838	-0.889	43.395	-7.378	-7.378	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.034	-0.005	46.446	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.014	-0.012	48.874	0.154	0.154	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.062	-0.031	51.523	0.184	0.184	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.941	-0.972	52.347	-5.791	-5.791	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.035	-0.002	51.389	0.097	0.097	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.825	0.886	54.577	5.337	5.337	0.000	0.000	0.000	0.000
276	A	276	TRP	0	-0.007	-0.019	50.715	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.808	-0.872	57.329	-5.143	-5.143	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.032	0.020	59.703	-0.036	-0.036	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.010	-0.021	58.523	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.066	0.035	56.202	0.065	0.065	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.873	-0.966	55.820	-5.763	-5.763	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.055	-0.019	57.414	0.025	0.025	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.871	-0.887	54.867	-5.948	-5.948	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.847	0.894	56.471	5.465	5.465	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.019	0.015	54.681	0.036	0.036	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.018	-0.006	55.763	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.742	-0.853	56.664	-5.802	-5.802	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.048	-0.032	57.625	0.128	0.128	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.801	0.900	55.845	5.905	5.905	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.022	-0.041	58.927	0.097	0.097	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.008	0.013	61.379	0.078	0.078	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.001	0.007	58.516	0.019	0.019	0.000	0.000	0.000	0.000
293	A	293	CYS	0	-0.034	-0.010	58.260	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.004	0.000	51.864	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.007	-0.017	50.622	-0.126	-0.126	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.791	-0.870	53.120	-5.481	-5.481	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.006	0.016	52.656	-0.147	-0.147	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.813	-0.903	51.726	-6.106	-6.106	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.050	0.024	51.437	-0.159	-0.159	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.822	0.911	49.383	6.376	6.376	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.017	-0.017	46.046	-0.116	-0.116	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.039	-0.013	46.799	-0.159	-0.159	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.921	0.962	40.139	7.624	7.624	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.016	-0.005	45.624	0.105	0.105	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.018	-0.007	45.531	0.133	0.133	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.819	-0.900	44.358	-7.475	-7.475	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.034	-0.008	40.335	0.045	0.045	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.801	-0.906	43.590	-6.848	-6.848	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.067	-0.038	43.472	0.047	0.047	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.033	-0.011	37.236	-0.113	-0.113	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.035	-0.026	39.180	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.034	0.021	35.523	0.043	0.043	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.817	-0.892	36.431	-8.791	-8.791	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.011	-0.003	31.177	-0.173	-0.173	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.018	-0.031	31.541	-0.317	-0.317	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.792	0.893	27.982	11.135	11.135	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.057	0.025	27.220	-0.350	-0.350	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.102	-0.056	27.315	-0.146	-0.146	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.029	-0.027	28.483	-0.283	-0.283	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.803	0.892	25.103	11.628	11.628	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.025	-0.004	21.704	-0.501	-0.501	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.016	0.020	23.666	-0.330	-0.330	0.000	0.000	0.000	0.000
323	A	323	TRP	0	-0.048	-0.035	25.903	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.920	0.954	27.289	10.222	10.222	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.013	0.018	28.419	-0.307	-0.307	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.772	0.857	23.433	13.257	13.257	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.023	-0.011	28.908	0.308	0.308	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.021	-0.016	32.339	0.101	0.101	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.074	0.022	36.027	-0.124	-0.124	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.885	-0.950	38.277	-7.366	-7.366	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.030	-0.001	34.628	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.001	0.002	33.622	-0.108	-0.108	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.006	0.007	36.146	-0.046	-0.046	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.003	-0.024	39.276	0.041	0.041	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.892	-0.926	32.010	-10.104	-10.104	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.071	-0.036	35.778	-0.070	-0.070	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.015	0.013	37.761	0.081	0.081	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.010	0.003	38.522	0.125	0.125	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.855	-0.948	34.553	-9.155	-9.155	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.808	-0.873	37.963	-8.347	-8.347	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.024	-0.008	40.398	0.189	0.189	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.001	0.009	38.976	0.134	0.134	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.058	-0.035	38.682	0.017	0.017	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.011	0.003	40.405	0.093	0.093	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.005	-0.002	43.438	0.152	0.152	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.930	0.969	36.797	8.810	8.810	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.817	-0.887	42.213	-7.519	-7.519	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.005	-0.005	44.329	0.216	0.216	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.014	0.027	43.239	0.104	0.104	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.018	-0.013	41.856	0.079	0.079	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.857	0.915	46.124	6.966	6.966	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.952	-0.969	49.584	-6.386	-6.386	0.000	0.000	0.000	0.000
353	A	353	HIS	0	-0.084	-0.035	47.880	0.123	0.123	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.009	-0.001	50.038	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.058	-0.024	45.987	-0.053	-0.053	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.017	-0.016	48.123	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.026	0.009	40.714	-0.175	-0.175	0.000	0.000	0.000	0.000
358	A	358	PHE	0	0.007	0.007	45.687	0.129	0.129	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.019	0.012	44.168	-0.169	-0.169	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.007	0.006	40.356	0.112	0.112	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.831	0.900	43.333	7.308	7.308	0.000	0.000	0.000	0.000
362	A	362	GLU	-2	-1.643	-1.787	43.094	-14.512	-14.512	0.000	0.000	0.000	0.000

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