FMO DATABASE

FMODB ID: 535GZ

Calculation Name: 3FGN-A-Xray372

Preferred Name: ATP-dependent dethiobiotin synthetase BioD

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FGN

Chain ID: A

ChEMBL ID: CHEMBL4105930

UniProt ID: P9WPQ5

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2383240.901369
FMO2-HF: Nuclear repulsion	2302356.193798
FMO2-HF: Total energy	-80884.707571
FMO2-MP2: Total energy	-81119.295479

3D Structure

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:PHE)

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

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.
-6.509	-1.355	4.084	-2.561	-6.676	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.015

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	-1	SER	0	-0.035	-0.022	2.360	-5.288	-0.582	3.226	-3.261	-4.672	0.006
4	A	0	HIS	1	0.818	0.874	3.420	1.067	0.499	0.046	1.037	-0.514	0.002
5	A	1	MET	0	0.012	0.074	6.050	-0.472	-0.472	0.000	0.000	0.000	0.000
6	A	2	THR	0	-0.001	-0.006	8.653	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	3	ILE	0	0.000	-0.003	10.990	0.084	0.084	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.021	-0.011	14.552	0.016	0.016	0.000	0.000	0.000	0.000
9	A	5	VAL	0	0.022	0.023	17.762	0.022	0.022	0.000	0.000	0.000	0.000
10	A	6	VAL	0	-0.015	-0.010	21.130	0.007	0.007	0.000	0.000	0.000	0.000
11	A	7	THR	0	0.029	-0.005	23.569	0.017	0.017	0.000	0.000	0.000	0.000
12	A	8	GLY	0	0.014	-0.003	27.045	0.003	0.003	0.000	0.000	0.000	0.000
13	A	9	THR	0	-0.032	-0.011	30.136	0.000	0.000	0.000	0.000	0.000	0.000
14	A	10	GLY	0	0.033	0.007	32.888	0.006	0.006	0.000	0.000	0.000	0.000
15	A	11	THR	0	0.029	0.005	34.347	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	12	GLY	0	0.001	0.005	35.238	0.003	0.003	0.000	0.000	0.000	0.000
17	A	13	VAL	0	-0.057	-0.015	31.294	0.002	0.002	0.000	0.000	0.000	0.000
18	A	14	GLY	0	0.080	0.036	31.273	0.001	0.001	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.763	0.870	27.864	0.133	0.133	0.000	0.000	0.000	0.000
20	A	16	THR	0	0.064	0.025	26.756	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	17	VAL	0	0.032	0.019	26.627	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	18	VAL	0	-0.007	-0.005	23.762	0.000	0.000	0.000	0.000	0.000	0.000
23	A	19	CYS	0	-0.064	-0.043	22.414	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	20	ALA	0	0.034	0.028	21.840	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	21	ALA	0	0.035	0.014	22.739	0.000	0.000	0.000	0.000	0.000	0.000
26	A	22	LEU	0	-0.022	-0.008	17.284	0.005	0.005	0.000	0.000	0.000	0.000
27	A	23	ALA	0	0.023	0.005	17.972	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	24	SER	0	0.018	0.009	18.101	0.003	0.003	0.000	0.000	0.000	0.000
29	A	25	ALA	0	-0.018	-0.003	19.145	0.016	0.016	0.000	0.000	0.000	0.000
30	A	26	ALA	0	0.038	0.012	14.128	0.022	0.022	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.886	0.950	14.429	0.141	0.141	0.000	0.000	0.000	0.000
32	A	28	GLN	0	-0.092	-0.051	16.008	0.042	0.042	0.000	0.000	0.000	0.000
33	A	29	ALA	0	-0.063	-0.025	13.475	0.035	0.035	0.000	0.000	0.000	0.000
34	A	30	GLY	0	-0.019	-0.004	12.438	0.044	0.044	0.000	0.000	0.000	0.000
35	A	31	ILE	0	-0.044	-0.004	9.786	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	32	ASP	-1	-0.778	-0.878	10.499	-0.299	-0.299	0.000	0.000	0.000	0.000
37	A	33	VAL	0	-0.043	-0.029	11.752	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	34	ALA	0	-0.012	0.006	14.383	0.044	0.044	0.000	0.000	0.000	0.000
39	A	35	VAL	0	-0.016	-0.012	16.180	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	36	CYS	0	-0.037	-0.007	19.350	0.016	0.016	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.775	0.891	21.191	0.135	0.135	0.000	0.000	0.000	0.000
42	A	38	PRO	0	0.028	0.002	23.661	0.011	0.011	0.000	0.000	0.000	0.000
43	A	39	VAL	0	0.019	0.012	26.073	0.009	0.009	0.000	0.000	0.000	0.000
44	A	40	GLN	0	-0.016	-0.005	29.634	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.019	-0.002	31.514	0.004	0.004	0.000	0.000	0.000	0.000
46	A	42	GLY	0	0.041	0.009	35.027	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.048	-0.033	34.110	0.005	0.005	0.000	0.000	0.000	0.000
48	A	44	ALA	0	-0.033	-0.011	36.864	0.003	0.003	0.000	0.000	0.000	0.000
49	A	45	ARG	1	0.796	0.889	38.150	0.073	0.073	0.000	0.000	0.000	0.000
50	A	46	GLY	0	0.010	0.007	37.513	0.002	0.002	0.000	0.000	0.000	0.000
51	A	47	ASP	-1	-0.861	-0.913	34.671	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	48	ASP	-1	-0.785	-0.889	29.500	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.785	-0.869	27.855	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	50	LEU	0	0.016	0.012	23.698	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	51	ALA	0	0.009	0.000	26.111	0.001	0.001	0.000	0.000	0.000	0.000
56	A	52	GLU	-1	-0.850	-0.902	28.722	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	53	VAL	0	-0.011	-0.021	22.391	0.003	0.003	0.000	0.000	0.000	0.000
58	A	54	GLY	0	-0.021	-0.008	24.520	0.000	0.000	0.000	0.000	0.000	0.000
59	A	55	ARG	1	0.797	0.880	25.518	0.080	0.080	0.000	0.000	0.000	0.000
60	A	56	LEU	0	-0.017	0.004	27.020	0.006	0.006	0.000	0.000	0.000	0.000
61	A	57	ALA	0	0.008	0.010	22.279	0.005	0.005	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.022	0.019	22.354	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	59	VAL	0	-0.055	-0.031	18.944	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	60	THR	0	0.039	0.003	19.074	0.008	0.008	0.000	0.000	0.000	0.000
65	A	61	GLN	0	-0.104	-0.046	14.033	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	62	LEU	0	0.015	0.009	19.101	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	63	ALA	0	0.035	0.016	19.705	0.013	0.013	0.000	0.000	0.000	0.000
68	A	64	GLY	0	0.037	0.011	21.811	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	65	LEU	0	-0.024	-0.013	25.203	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	66	ALA	0	0.014	0.020	27.192	0.010	0.010	0.000	0.000	0.000	0.000
71	A	67	ARG	1	0.830	0.886	29.673	0.098	0.098	0.000	0.000	0.000	0.000
72	A	68	TYR	0	0.031	-0.008	33.239	0.001	0.001	0.000	0.000	0.000	0.000
73	A	69	PRO	0	0.011	0.018	36.726	0.000	0.000	0.000	0.000	0.000	0.000
74	A	70	GLN	0	0.097	0.045	39.805	0.001	0.001	0.000	0.000	0.000	0.000
75	A	71	PRO	0	0.003	-0.002	38.858	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	72	MET	0	-0.069	-0.023	39.233	0.003	0.003	0.000	0.000	0.000	0.000
77	A	73	ALA	0	0.039	0.010	37.182	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	74	PRO	0	0.004	-0.003	33.326	0.004	0.004	0.000	0.000	0.000	0.000
79	A	75	ALA	0	0.078	0.051	35.982	0.003	0.003	0.000	0.000	0.000	0.000
80	A	76	ALA	0	0.059	0.033	38.380	0.003	0.003	0.000	0.000	0.000	0.000
81	A	77	ALA	0	-0.068	-0.043	37.913	0.004	0.004	0.000	0.000	0.000	0.000
82	A	78	ALA	0	0.008	0.006	37.070	0.002	0.002	0.000	0.000	0.000	0.000
83	A	79	GLU	-1	-0.912	-0.952	39.063	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	80	HIS	0	-0.047	-0.031	42.478	0.003	0.003	0.000	0.000	0.000	0.000
85	A	81	ALA	0	-0.055	-0.032	40.395	0.003	0.003	0.000	0.000	0.000	0.000
86	A	82	GLY	0	-0.019	0.005	42.505	0.001	0.001	0.000	0.000	0.000	0.000
87	A	83	MET	0	-0.119	-0.058	36.049	0.000	0.000	0.000	0.000	0.000	0.000
88	A	84	ALA	0	0.069	0.047	36.419	0.001	0.001	0.000	0.000	0.000	0.000
89	A	85	LEU	0	-0.031	-0.007	33.243	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	86	PRO	0	-0.042	-0.011	28.793	0.001	0.001	0.000	0.000	0.000	0.000
91	A	87	ALA	0	0.048	0.013	29.003	0.000	0.000	0.000	0.000	0.000	0.000
92	A	88	ARG	1	0.811	0.851	26.148	0.173	0.173	0.000	0.000	0.000	0.000
93	A	89	ASP	-1	-0.849	-0.932	24.537	-0.173	-0.173	0.000	0.000	0.000	0.000
94	A	90	GLN	0	-0.016	-0.003	23.569	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	91	ILE	0	-0.009	0.008	23.464	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	92	VAL	0	0.009	0.004	19.862	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	93	ARG	1	0.836	0.885	19.242	0.167	0.167	0.000	0.000	0.000	0.000
98	A	94	LEU	0	-0.066	-0.020	18.823	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	95	ILE	0	0.015	0.004	16.401	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	96	ALA	0	0.029	0.014	14.893	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	97	ASP	-1	-0.793	-0.878	13.918	-0.278	-0.278	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.044	-0.012	14.177	0.003	0.003	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.762	-0.870	8.929	-0.911	-0.911	0.000	0.000	0.000	0.000
104	A	100	ARG	1	0.824	0.892	7.508	0.568	0.568	0.000	0.000	0.000	0.000
105	A	101	PRO	0	-0.023	-0.021	2.380	-0.869	-0.121	0.814	-0.303	-1.258	-0.002
106	A	102	GLY	0	0.023	0.030	4.463	-0.040	0.148	-0.001	-0.032	-0.156	0.000
107	A	103	ARG	1	0.755	0.884	5.285	0.919	0.999	-0.001	-0.002	-0.076	0.000
108	A	104	LEU	0	0.026	0.013	8.864	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	105	THR	0	-0.010	-0.049	11.987	0.080	0.080	0.000	0.000	0.000	0.000
110	A	106	LEU	0	-0.018	0.006	14.679	0.002	0.002	0.000	0.000	0.000	0.000
111	A	107	VAL	0	0.029	0.002	18.244	0.015	0.015	0.000	0.000	0.000	0.000
112	A	108	GLU	-1	-0.752	-0.860	20.832	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	109	GLY	0	0.035	0.018	24.363	0.005	0.005	0.000	0.000	0.000	0.000
114	A	110	ALA	0	-0.022	-0.014	27.523	0.007	0.007	0.000	0.000	0.000	0.000
115	A	111	GLY	0	0.035	0.006	31.064	0.007	0.007	0.000	0.000	0.000	0.000
116	A	112	GLY	0	-0.004	0.000	31.688	0.006	0.006	0.000	0.000	0.000	0.000
117	A	113	LEU	0	-0.028	-0.007	27.166	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	114	LEU	0	0.018	-0.008	29.959	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.038	0.001	32.418	0.007	0.007	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.840	-0.917	31.847	-0.111	-0.111	0.000	0.000	0.000	0.000
121	A	117	LEU	0	-0.056	-0.046	27.437	0.002	0.002	0.000	0.000	0.000	0.000
122	A	118	ALA	0	0.023	0.004	29.575	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	119	GLU	-1	-0.845	-0.892	31.560	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	120	PRO	0	-0.080	-0.035	33.184	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.017	-0.026	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	122	VAL	0	-0.031	-0.001	28.636	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	123	THR	0	-0.019	-0.033	30.055	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	124	LEU	0	0.019	-0.008	24.376	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	125	ARG	1	0.884	0.938	25.281	0.131	0.131	0.000	0.000	0.000	0.000
130	A	126	ASP	-1	-0.814	-0.870	25.620	-0.171	-0.171	0.000	0.000	0.000	0.000
131	A	127	VAL	0	0.045	0.021	22.284	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	128	ALA	0	-0.033	-0.022	21.181	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	129	VAL	0	-0.012	-0.007	20.650	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	130	ASP	-1	-0.819	-0.872	21.274	-0.234	-0.234	0.000	0.000	0.000	0.000
135	A	131	VAL	0	-0.054	-0.029	16.869	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.023	-0.008	16.388	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	133	ALA	0	-0.021	0.013	16.718	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	134	ALA	0	0.004	0.007	16.864	0.038	0.038	0.000	0.000	0.000	0.000
139	A	135	ALA	0	-0.003	-0.018	18.505	0.004	0.004	0.000	0.000	0.000	0.000
140	A	136	LEU	0	-0.022	-0.001	20.211	0.010	0.010	0.000	0.000	0.000	0.000
141	A	137	VAL	0	-0.011	-0.016	22.343	0.008	0.008	0.000	0.000	0.000	0.000
142	A	138	VAL	0	-0.011	-0.001	26.167	0.007	0.007	0.000	0.000	0.000	0.000
143	A	139	VAL	0	-0.018	-0.015	28.240	0.003	0.003	0.000	0.000	0.000	0.000
144	A	140	THR	0	0.028	-0.015	31.438	0.001	0.001	0.000	0.000	0.000	0.000
145	A	141	ALA	0	0.040	0.026	34.428	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	142	ASP	-1	-0.817	-0.873	36.385	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	143	LEU	0	-0.016	-0.028	39.407	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	144	GLY	0	0.064	0.032	40.538	0.000	0.000	0.000	0.000	0.000	0.000
149	A	145	THR	0	-0.036	-0.023	34.569	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	146	LEU	0	0.009	0.012	35.174	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	147	ASN	0	-0.039	-0.016	35.782	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	148	HIS	0	0.084	0.052	35.661	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	149	THR	0	0.009	-0.005	30.260	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	150	LYS	1	0.942	0.973	31.627	0.067	0.067	0.000	0.000	0.000	0.000
155	A	151	LEU	0	0.046	0.029	33.015	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	152	THR	0	-0.015	-0.022	28.790	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	153	LEU	0	0.001	-0.020	27.278	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.952	-0.961	29.075	-0.104	-0.104	0.000	0.000	0.000	0.000
159	A	155	ALA	0	0.014	0.007	31.206	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	156	LEU	0	-0.020	-0.020	24.727	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	157	ALA	0	0.008	0.007	26.945	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	158	ALA	0	-0.021	-0.006	28.022	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	159	GLN	0	-0.053	-0.029	27.018	0.012	0.012	0.000	0.000	0.000	0.000
164	A	160	GLN	0	-0.031	-0.018	23.714	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	161	VAL	0	0.017	0.025	21.970	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	162	SER	0	0.009	0.004	18.845	0.028	0.028	0.000	0.000	0.000	0.000
167	A	163	CYS	0	-0.027	-0.002	20.664	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	164	ALA	0	0.035	0.021	17.983	0.000	0.000	0.000	0.000	0.000	0.000
169	A	165	GLY	0	-0.003	-0.018	19.376	0.013	0.013	0.000	0.000	0.000	0.000
170	A	166	LEU	0	-0.016	0.000	22.404	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	167	VAL	0	0.019	0.003	23.496	0.003	0.003	0.000	0.000	0.000	0.000
172	A	168	ILE	0	-0.024	-0.005	26.444	0.001	0.001	0.000	0.000	0.000	0.000
173	A	169	GLY	0	0.022	0.008	29.521	0.002	0.002	0.000	0.000	0.000	0.000
174	A	170	SER	0	-0.019	-0.012	30.473	0.004	0.004	0.000	0.000	0.000	0.000
175	A	171	TRP	0	0.016	-0.001	32.658	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	172	PRO	0	0.001	-0.014	34.608	0.003	0.003	0.000	0.000	0.000	0.000
177	A	173	ASP	-1	-0.911	-0.934	37.560	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	174	PRO	0	0.041	0.021	39.406	0.001	0.001	0.000	0.000	0.000	0.000
179	A	175	PRO	0	-0.044	-0.015	37.623	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	176	GLY	0	0.054	0.021	39.974	0.002	0.002	0.000	0.000	0.000	0.000
181	A	177	LEU	0	0.021	-0.009	41.460	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	178	VAL	0	-0.005	0.001	41.336	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	179	ALA	0	0.061	0.040	37.948	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	180	ALA	0	0.032	0.012	37.090	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	181	SER	0	-0.014	0.007	37.185	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	182	ASN	0	0.004	-0.026	36.657	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	183	ARG	1	0.953	0.993	29.434	0.047	0.047	0.000	0.000	0.000	0.000
188	A	184	SER	0	0.010	-0.010	32.644	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	185	ALA	0	-0.075	-0.017	34.240	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	186	LEU	0	0.023	0.005	30.700	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	187	ALA	0	0.001	-0.002	29.069	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.843	0.910	29.740	0.053	0.053	0.000	0.000	0.000	0.000
193	A	189	ILE	0	-0.066	-0.025	30.468	0.001	0.001	0.000	0.000	0.000	0.000
194	A	190	ALA	0	0.018	0.008	25.582	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	191	MET	0	0.017	0.009	21.793	0.011	0.011	0.000	0.000	0.000	0.000
196	A	192	VAL	0	-0.011	-0.006	24.017	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	193	ARG	1	0.859	0.942	19.282	0.176	0.176	0.000	0.000	0.000	0.000
198	A	194	ALA	0	0.055	0.033	22.906	0.007	0.007	0.000	0.000	0.000	0.000
199	A	195	ALA	0	-0.074	-0.050	25.262	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	196	LEU	0	0.027	0.029	25.781	0.007	0.007	0.000	0.000	0.000	0.000
201	A	197	PRO	0	0.039	0.009	29.616	0.000	0.000	0.000	0.000	0.000	0.000
202	A	198	ALA	0	-0.008	-0.003	33.032	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	199	GLY	0	0.041	0.024	35.802	0.004	0.004	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.009	0.007	30.559	0.001	0.001	0.000	0.000	0.000	0.000
205	A	201	ALA	0	-0.030	-0.027	31.533	0.000	0.000	0.000	0.000	0.000	0.000
206	A	202	SER	0	-0.058	-0.033	32.556	0.001	0.001	0.000	0.000	0.000	0.000
207	A	203	LEU	0	-0.035	-0.003	30.765	0.004	0.004	0.000	0.000	0.000	0.000
208	A	204	ASP	-1	-0.819	-0.903	32.426	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	205	ALA	0	0.039	0.013	28.235	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	206	GLY	0	-0.028	-0.012	27.812	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	207	ASP	-1	-0.884	-0.954	28.522	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	208	PHE	0	0.008	0.002	25.009	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	209	ALA	0	0.020	0.029	24.269	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	210	ALA	0	0.054	0.025	24.589	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	211	MET	0	-0.063	-0.014	26.484	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	212	SER	0	-0.017	-0.046	22.696	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	213	ALA	0	-0.059	-0.024	21.681	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	214	ALA	0	-0.011	0.002	22.268	0.004	0.004	0.000	0.000	0.000	0.000
219	A	215	ALA	0	-0.038	-0.009	24.542	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	216	PHE	0	-0.001	-0.016	19.950	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	217	ASP	-1	-0.810	-0.892	18.555	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	218	ARG	1	0.874	0.925	16.490	0.010	0.010	0.000	0.000	0.000	0.000
223	A	219	ASN	0	-0.051	-0.034	15.063	0.028	0.028	0.000	0.000	0.000	0.000
224	A	220	TRP	0	0.009	-0.011	13.781	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	221	VAL	0	-0.023	-0.015	13.730	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	222	ALA	0	0.006	0.004	11.343	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	223	GLY	0	0.012	0.008	9.593	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	224	LEU	0	-0.040	-0.014	9.540	-0.149	-0.149	0.000	0.000	0.000	0.000
229	A	225	VAL	0	-0.003	0.021	6.938	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	226	GLY	0	-0.049	-0.015	4.881	-0.310	-0.310	0.000	0.000	0.000	0.000

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