FMO DATABASE

FMODB ID: K3VQ3

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	OptH
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	-2378208.489538
FMO2-HF: Nuclear repulsion	2297324.840174
FMO2-HF: Total energy	-80883.649364
FMO2-MP2: Total energy	-81118.26434

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.
-5.057	-0.52	4.344	-2.284	-6.598	0.015

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 : -0.014 / q_NPA : -0.028

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	-0.015	-0.016	2.461	-3.808	0.032	3.143	-2.346	-4.637	0.011
4	A	0	HIS	1	0.792	0.873	3.738	-0.496	-0.614	0.043	0.547	-0.473	0.002
5	A	1	MET	0	0.018	0.086	6.713	-0.177	-0.177	0.000	0.000	0.000	0.000
6	A	2	THR	0	0.007	-0.006	9.176	0.049	0.049	0.000	0.000	0.000	0.000
7	A	3	ILE	0	-0.001	0.001	11.333	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.025	-0.016	15.026	0.032	0.032	0.000	0.000	0.000	0.000
9	A	5	VAL	0	0.030	0.035	17.773	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	6	VAL	0	-0.004	-0.009	21.346	0.012	0.012	0.000	0.000	0.000	0.000
11	A	7	THR	0	-0.002	-0.014	23.593	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	8	GLY	0	0.028	0.002	27.070	0.005	0.005	0.000	0.000	0.000	0.000
13	A	9	THR	0	-0.041	-0.028	30.192	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	10	GLY	0	0.027	0.011	32.788	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	11	THR	0	-0.007	-0.011	34.343	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	12	GLY	0	-0.009	0.004	35.327	0.001	0.001	0.000	0.000	0.000	0.000
17	A	13	VAL	0	-0.007	0.005	31.217	0.001	0.001	0.000	0.000	0.000	0.000
18	A	14	GLY	0	0.022	0.009	31.559	0.003	0.003	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.910	0.948	27.591	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	16	THR	0	0.061	0.042	26.712	0.002	0.002	0.000	0.000	0.000	0.000
21	A	17	VAL	0	0.046	0.021	26.641	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	18	VAL	0	-0.008	-0.005	23.878	0.003	0.003	0.000	0.000	0.000	0.000
23	A	19	CYS	0	-0.028	-0.001	22.442	0.004	0.004	0.000	0.000	0.000	0.000
24	A	20	ALA	0	0.038	0.026	21.866	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	21	ALA	0	0.039	0.016	22.835	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	22	LEU	0	-0.023	-0.020	17.328	0.006	0.006	0.000	0.000	0.000	0.000
27	A	23	ALA	0	0.005	0.004	18.191	0.003	0.003	0.000	0.000	0.000	0.000
28	A	24	SER	0	0.043	0.013	18.208	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	25	ALA	0	-0.024	-0.011	18.955	0.002	0.002	0.000	0.000	0.000	0.000
30	A	26	ALA	0	0.011	-0.010	14.216	0.015	0.015	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.953	0.978	14.466	0.043	0.043	0.000	0.000	0.000	0.000
32	A	28	GLN	0	-0.121	-0.068	16.193	0.000	0.000	0.000	0.000	0.000	0.000
33	A	29	ALA	0	-0.068	-0.025	13.507	0.013	0.013	0.000	0.000	0.000	0.000
34	A	30	GLY	0	-0.012	0.000	12.455	0.030	0.030	0.000	0.000	0.000	0.000
35	A	31	ILE	0	-0.033	-0.004	9.806	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	32	ASP	-1	-0.796	-0.890	10.249	-0.221	-0.221	0.000	0.000	0.000	0.000
37	A	33	VAL	0	-0.021	-0.010	11.802	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	34	ALA	0	-0.021	-0.006	14.542	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	35	VAL	0	-0.012	-0.003	16.301	0.014	0.014	0.000	0.000	0.000	0.000
40	A	36	CYS	0	-0.020	-0.001	19.437	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.800	0.896	21.251	0.019	0.019	0.000	0.000	0.000	0.000
42	A	38	PRO	0	0.001	0.001	23.657	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	39	VAL	0	0.028	0.013	25.851	0.000	0.000	0.000	0.000	0.000	0.000
44	A	40	GLN	0	0.023	0.010	29.583	0.001	0.001	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.035	-0.009	31.489	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	42	GLY	0	0.067	0.034	35.225	0.000	0.000	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.012	-0.001	34.016	0.000	0.000	0.000	0.000	0.000	0.000
48	A	44	ALA	0	-0.047	-0.021	36.876	0.000	0.000	0.000	0.000	0.000	0.000
49	A	45	ARG	1	0.779	0.881	38.167	0.003	0.003	0.000	0.000	0.000	0.000
50	A	46	GLY	0	-0.015	-0.006	38.012	0.001	0.001	0.000	0.000	0.000	0.000
51	A	47	ASP	-1	-0.844	-0.899	34.802	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	48	ASP	-1	-0.847	-0.956	29.887	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.800	-0.897	28.288	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	50	LEU	0	-0.015	-0.009	23.849	0.000	0.000	0.000	0.000	0.000	0.000
55	A	51	ALA	0	-0.008	0.000	26.304	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	52	GLU	-1	-0.969	-0.986	28.707	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	53	VAL	0	0.023	-0.003	22.653	0.002	0.002	0.000	0.000	0.000	0.000
58	A	54	GLY	0	-0.016	0.002	24.314	0.000	0.000	0.000	0.000	0.000	0.000
59	A	55	ARG	1	0.897	0.944	25.353	0.012	0.012	0.000	0.000	0.000	0.000
60	A	56	LEU	0	-0.041	0.004	27.108	0.001	0.001	0.000	0.000	0.000	0.000
61	A	57	ALA	0	-0.021	-0.015	22.104	0.003	0.003	0.000	0.000	0.000	0.000
62	A	58	GLY	0	-0.009	0.007	22.518	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	59	VAL	0	-0.080	-0.044	18.873	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	60	THR	0	0.000	0.002	18.723	0.002	0.002	0.000	0.000	0.000	0.000
65	A	61	GLN	0	-0.049	-0.032	14.950	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	62	LEU	0	0.003	0.004	18.685	0.001	0.001	0.000	0.000	0.000	0.000
67	A	63	ALA	0	0.022	0.012	19.709	0.000	0.000	0.000	0.000	0.000	0.000
68	A	64	GLY	0	0.038	0.011	21.788	0.006	0.006	0.000	0.000	0.000	0.000
69	A	65	LEU	0	-0.039	-0.024	24.838	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	66	ALA	0	0.000	0.019	27.037	0.001	0.001	0.000	0.000	0.000	0.000
71	A	67	ARG	1	0.905	0.934	30.211	0.026	0.026	0.000	0.000	0.000	0.000
72	A	68	TYR	0	0.003	-0.021	33.076	0.000	0.000	0.000	0.000	0.000	0.000
73	A	69	PRO	0	0.012	0.000	36.574	0.001	0.001	0.000	0.000	0.000	0.000
74	A	70	GLN	0	0.104	0.037	39.422	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	PRO	0	-0.001	0.004	39.040	0.000	0.000	0.000	0.000	0.000	0.000
76	A	72	MET	0	-0.050	-0.009	39.480	0.002	0.002	0.000	0.000	0.000	0.000
77	A	73	ALA	0	0.032	0.001	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	74	PRO	0	0.017	0.003	33.497	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	75	ALA	0	0.088	0.055	36.075	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	76	ALA	0	0.037	0.023	38.355	0.000	0.000	0.000	0.000	0.000	0.000
81	A	77	ALA	0	-0.055	-0.034	37.886	0.000	0.000	0.000	0.000	0.000	0.000
82	A	78	ALA	0	0.002	-0.006	36.945	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	79	GLU	-1	-0.921	-0.946	38.874	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	80	HIS	0	-0.041	-0.028	42.313	0.000	0.000	0.000	0.000	0.000	0.000
85	A	81	ALA	0	-0.063	-0.035	40.257	0.000	0.000	0.000	0.000	0.000	0.000
86	A	82	GLY	0	-0.002	0.009	42.348	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	83	MET	0	-0.107	-0.049	35.721	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	84	ALA	0	0.063	0.039	36.021	0.001	0.001	0.000	0.000	0.000	0.000
89	A	85	LEU	0	0.013	0.021	33.426	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	86	PRO	0	-0.040	-0.006	28.780	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	87	ALA	0	0.048	0.016	29.264	0.002	0.002	0.000	0.000	0.000	0.000
92	A	88	ARG	1	0.902	0.917	26.149	0.014	0.014	0.000	0.000	0.000	0.000
93	A	89	ASP	-1	-0.875	-0.942	24.617	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	90	GLN	0	-0.021	-0.007	23.622	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	91	ILE	0	0.000	0.011	23.250	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	92	VAL	0	0.022	0.010	19.694	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	93	ARG	1	0.940	0.969	19.178	0.059	0.059	0.000	0.000	0.000	0.000
98	A	94	LEU	0	-0.032	-0.007	18.901	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	95	ILE	0	-0.006	-0.008	16.274	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	96	ALA	0	0.023	0.005	14.809	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	97	ASP	-1	-0.889	-0.935	13.883	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.093	-0.050	14.039	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.763	-0.880	9.011	-0.310	-0.310	0.000	0.000	0.000	0.000
104	A	100	ARG	1	0.857	0.921	7.455	0.294	0.294	0.000	0.000	0.000	0.000
105	A	101	PRO	0	-0.003	-0.006	2.275	-0.756	-0.238	1.160	-0.458	-1.220	0.002
106	A	102	GLY	0	0.028	0.026	4.414	-0.348	-0.189	-0.001	-0.022	-0.135	0.000
107	A	103	ARG	1	0.778	0.893	5.661	0.531	0.531	0.000	0.000	0.000	0.000
108	A	104	LEU	0	0.008	0.002	9.180	0.053	0.053	0.000	0.000	0.000	0.000
109	A	105	THR	0	-0.017	-0.061	12.255	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	106	LEU	0	-0.036	-0.004	14.984	0.026	0.026	0.000	0.000	0.000	0.000
111	A	107	VAL	0	0.023	-0.004	18.524	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	108	GLU	-1	-0.820	-0.906	21.135	0.005	0.005	0.000	0.000	0.000	0.000
113	A	109	GLY	0	0.012	0.001	24.568	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	110	ALA	0	-0.009	-0.012	27.494	0.000	0.000	0.000	0.000	0.000	0.000
115	A	111	GLY	0	0.003	-0.012	31.066	0.000	0.000	0.000	0.000	0.000	0.000
116	A	112	GLY	0	0.034	0.024	31.699	0.001	0.001	0.000	0.000	0.000	0.000
117	A	113	LEU	0	-0.036	-0.017	27.230	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	114	LEU	0	0.007	-0.019	30.494	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.032	0.011	32.847	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.841	-0.926	32.486	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	117	LEU	0	-0.087	-0.059	27.667	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	118	ALA	0	0.023	0.002	29.865	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	119	GLU	-1	-0.918	-0.919	31.828	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	120	PRO	0	-0.084	-0.043	33.366	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.011	-0.021	35.059	0.001	0.001	0.000	0.000	0.000	0.000
126	A	122	VAL	0	-0.013	0.008	28.699	0.002	0.002	0.000	0.000	0.000	0.000
127	A	123	THR	0	-0.018	-0.010	30.255	0.001	0.001	0.000	0.000	0.000	0.000
128	A	124	LEU	0	0.037	-0.011	24.429	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	125	ARG	1	0.897	0.934	25.497	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	126	ASP	-1	-0.814	-0.902	25.812	0.000	0.000	0.000	0.000	0.000	0.000
131	A	127	VAL	0	0.010	0.010	22.078	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	128	ALA	0	-0.023	-0.019	21.464	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	129	VAL	0	-0.014	-0.003	21.003	0.002	0.002	0.000	0.000	0.000	0.000
134	A	130	ASP	-1	-0.834	-0.898	21.445	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	131	VAL	0	-0.068	-0.042	17.055	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.018	0.003	16.244	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	133	ALA	0	-0.031	0.001	16.396	0.009	0.009	0.000	0.000	0.000	0.000
138	A	134	ALA	0	-0.002	0.004	17.164	0.010	0.010	0.000	0.000	0.000	0.000
139	A	135	ALA	0	-0.006	-0.018	18.760	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	136	LEU	0	-0.021	0.000	20.236	0.012	0.012	0.000	0.000	0.000	0.000
141	A	137	VAL	0	0.000	-0.009	22.301	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	138	VAL	0	-0.008	0.004	26.103	0.005	0.005	0.000	0.000	0.000	0.000
143	A	139	VAL	0	0.000	-0.007	28.278	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	140	THR	0	0.069	0.038	31.484	0.001	0.001	0.000	0.000	0.000	0.000
145	A	141	ALA	0	0.039	0.015	34.529	0.003	0.003	0.000	0.000	0.000	0.000
146	A	142	ASP	-1	-0.851	-0.915	36.262	0.024	0.024	0.000	0.000	0.000	0.000
147	A	143	LEU	0	0.000	-0.023	39.236	0.002	0.002	0.000	0.000	0.000	0.000
148	A	144	GLY	0	0.023	0.018	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	145	THR	0	-0.042	-0.022	34.589	0.000	0.000	0.000	0.000	0.000	0.000
150	A	146	LEU	0	-0.005	-0.009	35.386	0.001	0.001	0.000	0.000	0.000	0.000
151	A	147	ASN	0	0.009	0.001	36.123	0.002	0.002	0.000	0.000	0.000	0.000
152	A	148	HIS	0	0.075	0.039	35.553	0.001	0.001	0.000	0.000	0.000	0.000
153	A	149	THR	0	0.016	0.000	30.528	0.000	0.000	0.000	0.000	0.000	0.000
154	A	150	LYS	1	0.946	0.964	31.953	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	151	LEU	0	0.029	0.030	33.605	0.000	0.000	0.000	0.000	0.000	0.000
156	A	152	THR	0	-0.018	-0.011	28.964	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	153	LEU	0	-0.012	-0.029	27.625	0.000	0.000	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.942	-0.956	29.298	0.031	0.031	0.000	0.000	0.000	0.000
159	A	155	ALA	0	0.012	0.007	31.353	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	156	LEU	0	-0.024	-0.011	24.924	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	157	ALA	0	0.024	0.017	27.054	0.000	0.000	0.000	0.000	0.000	0.000
162	A	158	ALA	0	-0.025	-0.002	28.091	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	159	GLN	0	-0.049	-0.021	27.631	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	160	GLN	0	-0.040	-0.022	24.146	0.007	0.007	0.000	0.000	0.000	0.000
165	A	161	VAL	0	0.012	0.026	21.829	0.003	0.003	0.000	0.000	0.000	0.000
166	A	162	SER	0	0.001	-0.003	19.143	0.001	0.001	0.000	0.000	0.000	0.000
167	A	163	CYS	0	-0.008	0.003	21.375	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	164	ALA	0	0.031	0.016	18.293	0.014	0.014	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.003	-0.009	19.795	0.018	0.018	0.000	0.000	0.000	0.000
170	A	166	LEU	0	-0.016	-0.015	22.786	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	167	VAL	0	0.031	0.014	23.503	0.008	0.008	0.000	0.000	0.000	0.000
172	A	168	ILE	0	-0.031	-0.012	26.398	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	169	GLY	0	0.026	0.012	29.549	0.001	0.001	0.000	0.000	0.000	0.000
174	A	170	SER	0	-0.021	-0.011	30.535	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	171	TRP	0	-0.010	-0.016	32.703	0.002	0.002	0.000	0.000	0.000	0.000
176	A	172	PRO	0	-0.016	-0.014	34.571	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	173	ASP	-1	-0.936	-0.919	37.815	0.035	0.035	0.000	0.000	0.000	0.000
178	A	174	PRO	0	0.032	-0.003	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	175	PRO	0	-0.008	-0.007	37.879	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	176	GLY	0	0.053	0.014	40.093	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	177	LEU	0	0.033	-0.002	41.763	0.002	0.002	0.000	0.000	0.000	0.000
182	A	178	VAL	0	0.000	0.001	41.650	0.002	0.002	0.000	0.000	0.000	0.000
183	A	179	ALA	0	0.055	0.032	38.161	0.002	0.002	0.000	0.000	0.000	0.000
184	A	180	ALA	0	0.034	0.014	37.484	0.003	0.003	0.000	0.000	0.000	0.000
185	A	181	SER	0	-0.027	-0.014	37.578	0.004	0.004	0.000	0.000	0.000	0.000
186	A	182	ASN	0	-0.013	-0.038	37.013	0.003	0.003	0.000	0.000	0.000	0.000
187	A	183	ARG	1	0.974	1.004	29.235	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	184	SER	0	-0.022	-0.007	32.972	0.005	0.005	0.000	0.000	0.000	0.000
189	A	185	ALA	0	-0.072	-0.040	34.066	0.003	0.003	0.000	0.000	0.000	0.000
190	A	186	LEU	0	0.003	-0.009	31.156	0.002	0.002	0.000	0.000	0.000	0.000
191	A	187	ALA	0	0.006	0.007	29.368	0.004	0.004	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.898	0.959	29.715	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	189	ILE	0	-0.065	-0.026	30.378	0.000	0.000	0.000	0.000	0.000	0.000
194	A	190	ALA	0	0.012	0.005	25.983	0.001	0.001	0.000	0.000	0.000	0.000
195	A	191	MET	0	0.016	0.023	22.132	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	192	VAL	0	0.007	0.002	24.654	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	193	ARG	1	0.821	0.911	19.593	-0.147	-0.147	0.000	0.000	0.000	0.000
198	A	194	ALA	0	0.065	0.036	23.099	0.004	0.004	0.000	0.000	0.000	0.000
199	A	195	ALA	0	-0.067	-0.037	25.514	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	196	LEU	0	0.003	0.010	25.733	0.001	0.001	0.000	0.000	0.000	0.000
201	A	197	PRO	0	0.057	0.026	29.625	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	198	ALA	0	0.031	0.014	32.934	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	199	GLY	0	0.021	0.005	35.685	0.000	0.000	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.003	0.002	30.315	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	201	ALA	0	-0.011	-0.015	31.879	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	202	SER	0	-0.072	-0.032	32.903	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	203	LEU	0	-0.033	-0.003	31.030	0.000	0.000	0.000	0.000	0.000	0.000
208	A	204	ASP	-1	-0.841	-0.913	32.784	0.005	0.005	0.000	0.000	0.000	0.000
209	A	205	ALA	0	0.011	-0.002	28.335	0.002	0.002	0.000	0.000	0.000	0.000
210	A	206	GLY	0	-0.021	-0.009	27.994	0.001	0.001	0.000	0.000	0.000	0.000
211	A	207	ASP	-1	-0.850	-0.936	28.862	0.022	0.022	0.000	0.000	0.000	0.000
212	A	208	PHE	0	0.005	0.000	25.119	0.005	0.005	0.000	0.000	0.000	0.000
213	A	209	ALA	0	0.003	0.010	24.661	0.005	0.005	0.000	0.000	0.000	0.000
214	A	210	ALA	0	0.037	0.033	24.548	0.007	0.007	0.000	0.000	0.000	0.000
215	A	211	MET	0	-0.042	-0.002	26.366	0.009	0.009	0.000	0.000	0.000	0.000
216	A	212	SER	0	-0.020	-0.039	22.767	0.006	0.006	0.000	0.000	0.000	0.000
217	A	213	ALA	0	-0.067	-0.038	21.479	0.010	0.010	0.000	0.000	0.000	0.000
218	A	214	ALA	0	-0.008	0.001	22.396	0.013	0.013	0.000	0.000	0.000	0.000
219	A	215	ALA	0	-0.042	-0.004	24.605	0.005	0.005	0.000	0.000	0.000	0.000
220	A	216	PHE	0	-0.027	-0.017	19.787	0.004	0.004	0.000	0.000	0.000	0.000
221	A	217	ASP	-1	-0.833	-0.927	19.448	0.196	0.196	0.000	0.000	0.000	0.000
222	A	218	ARG	1	0.895	0.952	15.746	-0.111	-0.111	0.000	0.000	0.000	0.000
223	A	219	ASN	0	0.038	0.012	15.007	0.041	0.041	0.000	0.000	0.000	0.000
224	A	220	TRP	0	-0.007	-0.003	14.081	0.046	0.046	0.000	0.000	0.000	0.000
225	A	221	VAL	0	0.016	-0.002	14.127	0.020	0.020	0.000	0.000	0.000	0.000
226	A	222	ALA	0	-0.007	-0.006	11.505	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	223	GLY	0	-0.002	0.015	9.675	0.107	0.107	0.000	0.000	0.000	0.000
228	A	224	LEU	0	-0.052	-0.024	10.048	0.052	0.052	0.000	0.000	0.000	0.000
229	A	225	VAL	0	-0.001	0.013	6.967	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	226	GLY	0	-0.033	0.000	4.708	0.076	0.214	-0.001	-0.005	-0.133	0.000

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