FMO DATABASE

FMODB ID: 43YGN

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	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2378674.80175
FMO2-HF: Nuclear repulsion	2297790.361537
FMO2-HF: Total energy	-80884.440213
FMO2-MP2: Total energy	-81119.062804

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.
-6.876	-1.326	3.667	-2.6	-6.615	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 : 0.023 / q_NPA : 0.006

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	-0.023	-0.019	2.491	-5.098	-0.248	3.027	-3.001	-4.875	0.013
4	A	0	HIS	1	0.810	0.871	3.507	0.223	-0.072	0.056	0.723	-0.484	0.002
5	A	1	MET	0	0.011	0.068	6.645	-0.313	-0.313	0.000	0.000	0.000	0.000
6	A	2	THR	0	0.003	-0.006	9.065	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	3	ILE	0	-0.007	-0.004	11.356	0.078	0.078	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.026	-0.012	14.922	0.011	0.011	0.000	0.000	0.000	0.000
9	A	5	VAL	0	0.031	0.034	17.794	0.018	0.018	0.000	0.000	0.000	0.000
10	A	6	VAL	0	-0.002	-0.007	21.358	0.004	0.004	0.000	0.000	0.000	0.000
11	A	7	THR	0	0.001	-0.011	23.613	0.012	0.012	0.000	0.000	0.000	0.000
12	A	8	GLY	0	0.031	0.006	27.089	0.002	0.002	0.000	0.000	0.000	0.000
13	A	9	THR	0	-0.027	-0.024	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	10	GLY	0	0.030	0.013	32.805	0.003	0.003	0.000	0.000	0.000	0.000
15	A	11	THR	0	-0.005	-0.010	34.361	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	12	GLY	0	-0.010	0.005	35.343	0.002	0.002	0.000	0.000	0.000	0.000
17	A	13	VAL	0	-0.007	0.005	31.171	0.003	0.003	0.000	0.000	0.000	0.000
18	A	14	GLY	0	0.019	0.009	31.574	0.001	0.001	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.793	0.870	27.893	0.097	0.097	0.000	0.000	0.000	0.000
20	A	16	THR	0	0.039	0.021	26.729	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	17	VAL	0	0.033	0.014	26.699	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	18	VAL	0	0.004	0.005	23.921	0.001	0.001	0.000	0.000	0.000	0.000
23	A	19	CYS	0	-0.054	-0.025	22.461	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	20	ALA	0	0.039	0.028	21.926	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	21	ALA	0	0.039	0.019	22.869	0.003	0.003	0.000	0.000	0.000	0.000
26	A	22	LEU	0	-0.016	-0.016	17.201	0.006	0.006	0.000	0.000	0.000	0.000
27	A	23	ALA	0	0.006	0.003	18.286	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	24	SER	0	0.034	0.010	18.336	0.006	0.006	0.000	0.000	0.000	0.000
29	A	25	ALA	0	-0.018	-0.002	19.059	0.017	0.017	0.000	0.000	0.000	0.000
30	A	26	ALA	0	0.023	-0.007	14.261	0.023	0.023	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.902	0.960	14.474	0.067	0.067	0.000	0.000	0.000	0.000
32	A	28	GLN	0	-0.102	-0.053	16.217	0.037	0.037	0.000	0.000	0.000	0.000
33	A	29	ALA	0	-0.071	-0.027	13.503	0.031	0.031	0.000	0.000	0.000	0.000
34	A	30	GLY	0	-0.011	0.003	12.503	0.050	0.050	0.000	0.000	0.000	0.000
35	A	31	ILE	0	-0.040	-0.007	9.959	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	32	ASP	-1	-0.797	-0.881	10.430	-0.193	-0.193	0.000	0.000	0.000	0.000
37	A	33	VAL	0	-0.028	-0.012	11.897	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	34	ALA	0	-0.016	-0.002	14.632	0.032	0.032	0.000	0.000	0.000	0.000
39	A	35	VAL	0	-0.022	-0.009	16.336	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	36	CYS	0	-0.024	-0.002	19.506	0.011	0.011	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.812	0.924	21.410	0.090	0.090	0.000	0.000	0.000	0.000
42	A	38	PRO	0	0.009	0.002	23.555	0.009	0.009	0.000	0.000	0.000	0.000
43	A	39	VAL	0	0.025	0.015	25.953	0.007	0.007	0.000	0.000	0.000	0.000
44	A	40	GLN	0	-0.015	-0.004	29.692	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.026	-0.008	31.640	0.003	0.003	0.000	0.000	0.000	0.000
46	A	42	GLY	0	0.053	0.019	35.313	0.000	0.000	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.013	-0.010	34.216	0.003	0.003	0.000	0.000	0.000	0.000
48	A	44	ALA	0	-0.047	-0.017	37.071	0.002	0.002	0.000	0.000	0.000	0.000
49	A	45	ARG	1	0.784	0.883	38.316	0.049	0.049	0.000	0.000	0.000	0.000
50	A	46	GLY	0	-0.006	-0.002	38.102	0.002	0.002	0.000	0.000	0.000	0.000
51	A	47	ASP	-1	-0.851	-0.902	34.835	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	48	ASP	-1	-0.794	-0.900	29.974	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.809	-0.898	28.161	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	50	LEU	0	0.039	0.011	24.022	0.000	0.000	0.000	0.000	0.000	0.000
55	A	51	ALA	0	-0.006	0.001	26.368	0.002	0.002	0.000	0.000	0.000	0.000
56	A	52	GLU	-1	-0.862	-0.925	28.796	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	53	VAL	0	0.005	-0.011	22.760	0.003	0.003	0.000	0.000	0.000	0.000
58	A	54	GLY	0	-0.013	0.004	24.425	0.002	0.002	0.000	0.000	0.000	0.000
59	A	55	ARG	1	0.818	0.900	25.461	0.048	0.048	0.000	0.000	0.000	0.000
60	A	56	LEU	0	-0.031	0.009	27.128	0.005	0.005	0.000	0.000	0.000	0.000
61	A	57	ALA	0	-0.011	-0.011	22.278	0.005	0.005	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.015	0.011	22.682	0.005	0.005	0.000	0.000	0.000	0.000
63	A	59	VAL	0	-0.079	-0.039	18.964	0.001	0.001	0.000	0.000	0.000	0.000
64	A	60	THR	0	0.030	0.012	18.722	0.004	0.004	0.000	0.000	0.000	0.000
65	A	61	GLN	0	-0.045	-0.036	14.192	0.000	0.000	0.000	0.000	0.000	0.000
66	A	62	LEU	0	0.001	0.005	18.944	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	63	ALA	0	0.023	0.012	19.879	0.008	0.008	0.000	0.000	0.000	0.000
68	A	64	GLY	0	0.038	0.011	21.978	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	65	LEU	0	-0.027	-0.024	24.980	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	66	ALA	0	0.009	0.025	27.156	0.007	0.007	0.000	0.000	0.000	0.000
71	A	67	ARG	1	0.827	0.886	30.088	0.062	0.062	0.000	0.000	0.000	0.000
72	A	68	TYR	0	0.032	-0.013	33.198	0.001	0.001	0.000	0.000	0.000	0.000
73	A	69	PRO	0	0.022	0.008	36.709	0.000	0.000	0.000	0.000	0.000	0.000
74	A	70	GLN	0	0.090	0.035	39.583	0.001	0.001	0.000	0.000	0.000	0.000
75	A	71	PRO	0	-0.001	0.000	39.083	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	72	MET	0	-0.056	-0.014	39.595	0.002	0.002	0.000	0.000	0.000	0.000
77	A	73	ALA	0	0.034	0.009	37.533	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	74	PRO	0	0.027	0.006	33.543	0.003	0.003	0.000	0.000	0.000	0.000
79	A	75	ALA	0	0.074	0.048	36.154	0.002	0.002	0.000	0.000	0.000	0.000
80	A	76	ALA	0	0.042	0.023	38.401	0.002	0.002	0.000	0.000	0.000	0.000
81	A	77	ALA	0	-0.057	-0.035	38.000	0.003	0.003	0.000	0.000	0.000	0.000
82	A	78	ALA	0	0.003	-0.006	36.973	0.002	0.002	0.000	0.000	0.000	0.000
83	A	79	GLU	-1	-0.915	-0.946	38.950	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	80	HIS	0	-0.041	-0.029	42.373	0.002	0.002	0.000	0.000	0.000	0.000
85	A	81	ALA	0	-0.062	-0.033	40.377	0.002	0.002	0.000	0.000	0.000	0.000
86	A	82	GLY	0	-0.004	0.009	42.442	0.001	0.001	0.000	0.000	0.000	0.000
87	A	83	MET	0	-0.115	-0.053	35.968	0.000	0.000	0.000	0.000	0.000	0.000
88	A	84	ALA	0	0.060	0.038	36.065	0.000	0.000	0.000	0.000	0.000	0.000
89	A	85	LEU	0	-0.001	0.017	33.471	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	86	PRO	0	-0.050	-0.011	28.806	0.000	0.000	0.000	0.000	0.000	0.000
91	A	87	ALA	0	0.048	0.012	29.213	0.000	0.000	0.000	0.000	0.000	0.000
92	A	88	ARG	1	0.831	0.853	25.954	0.141	0.141	0.000	0.000	0.000	0.000
93	A	89	ASP	-1	-0.869	-0.939	24.544	-0.134	-0.134	0.000	0.000	0.000	0.000
94	A	90	GLN	0	-0.003	0.004	23.578	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	91	ILE	0	-0.007	0.007	23.343	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	92	VAL	0	0.024	0.010	19.686	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	93	ARG	1	0.860	0.919	19.153	0.110	0.110	0.000	0.000	0.000	0.000
98	A	94	LEU	0	-0.047	-0.012	18.921	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	95	ILE	0	0.001	-0.008	16.396	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	96	ALA	0	0.029	0.013	14.801	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	97	ASP	-1	-0.824	-0.898	13.888	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.058	-0.025	14.166	0.007	0.007	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.784	-0.882	8.944	-0.589	-0.589	0.000	0.000	0.000	0.000
104	A	100	ARG	1	0.844	0.905	7.591	0.376	0.376	0.000	0.000	0.000	0.000
105	A	101	PRO	0	0.001	-0.004	2.438	-0.898	-0.178	0.586	-0.301	-1.005	0.000
106	A	102	GLY	0	0.026	0.028	4.604	-0.125	0.006	-0.001	-0.016	-0.113	0.000
107	A	103	ARG	1	0.758	0.883	5.699	0.667	0.667	0.000	0.000	0.000	0.000
108	A	104	LEU	0	0.008	0.001	9.212	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	105	THR	0	0.000	-0.041	12.272	0.067	0.067	0.000	0.000	0.000	0.000
110	A	106	LEU	0	-0.028	-0.002	14.956	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	107	VAL	0	0.021	-0.006	18.503	0.017	0.017	0.000	0.000	0.000	0.000
112	A	108	GLU	-1	-0.762	-0.865	21.074	-0.094	-0.094	0.000	0.000	0.000	0.000
113	A	109	GLY	0	0.029	0.011	24.528	0.003	0.003	0.000	0.000	0.000	0.000
114	A	110	ALA	0	0.007	-0.004	27.426	0.006	0.006	0.000	0.000	0.000	0.000
115	A	111	GLY	0	0.017	0.001	31.002	0.003	0.003	0.000	0.000	0.000	0.000
116	A	112	GLY	0	0.026	0.019	31.665	0.005	0.005	0.000	0.000	0.000	0.000
117	A	113	LEU	0	-0.043	-0.021	27.386	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	114	LEU	0	0.011	-0.017	30.514	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.031	0.010	32.822	0.005	0.005	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.844	-0.916	32.508	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	117	LEU	0	-0.076	-0.055	27.931	0.002	0.002	0.000	0.000	0.000	0.000
122	A	118	ALA	0	0.023	0.000	29.847	0.000	0.000	0.000	0.000	0.000	0.000
123	A	119	GLU	-1	-0.899	-0.914	31.820	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	120	PRO	0	-0.070	-0.041	33.308	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.018	-0.023	34.985	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	122	VAL	0	-0.028	0.000	28.702	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	123	THR	0	-0.015	-0.019	30.239	0.001	0.001	0.000	0.000	0.000	0.000
128	A	124	LEU	0	0.039	-0.007	24.455	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	125	ARG	1	0.906	0.948	25.428	0.108	0.108	0.000	0.000	0.000	0.000
130	A	126	ASP	-1	-0.805	-0.876	25.826	-0.139	-0.139	0.000	0.000	0.000	0.000
131	A	127	VAL	0	0.035	0.021	22.111	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	128	ALA	0	-0.027	-0.020	21.390	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	129	VAL	0	-0.011	-0.002	20.966	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	130	ASP	-1	-0.823	-0.871	21.306	-0.188	-0.188	0.000	0.000	0.000	0.000
135	A	131	VAL	0	-0.065	-0.041	16.971	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.018	0.002	16.192	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	133	ALA	0	-0.029	0.005	16.417	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	134	ALA	0	0.001	0.004	17.156	0.022	0.022	0.000	0.000	0.000	0.000
139	A	135	ALA	0	-0.006	-0.018	18.777	0.007	0.007	0.000	0.000	0.000	0.000
140	A	136	LEU	0	-0.020	0.000	20.235	0.007	0.007	0.000	0.000	0.000	0.000
141	A	137	VAL	0	-0.007	-0.012	22.317	0.008	0.008	0.000	0.000	0.000	0.000
142	A	138	VAL	0	-0.007	-0.001	26.118	0.006	0.006	0.000	0.000	0.000	0.000
143	A	139	VAL	0	0.007	-0.005	28.293	0.002	0.002	0.000	0.000	0.000	0.000
144	A	140	THR	0	0.039	0.025	31.497	0.002	0.002	0.000	0.000	0.000	0.000
145	A	141	ALA	0	0.037	0.022	34.540	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	142	ASP	-1	-0.846	-0.921	36.272	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	143	LEU	0	0.011	-0.014	39.247	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	144	GLY	0	0.032	0.021	40.793	0.000	0.000	0.000	0.000	0.000	0.000
149	A	145	THR	0	-0.034	-0.026	34.759	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	146	LEU	0	-0.014	0.000	35.525	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	147	ASN	0	-0.016	-0.007	36.134	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	148	HIS	0	0.093	0.042	35.751	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	149	THR	0	0.018	0.004	30.553	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	150	LYS	1	0.947	0.964	31.966	0.057	0.057	0.000	0.000	0.000	0.000
155	A	151	LEU	0	0.032	0.031	33.618	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	152	THR	0	-0.026	-0.022	29.041	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	153	LEU	0	-0.014	-0.031	27.702	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.945	-0.957	29.312	-0.092	-0.092	0.000	0.000	0.000	0.000
159	A	155	ALA	0	0.016	0.010	31.319	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	156	LEU	0	-0.021	-0.019	24.934	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	157	ALA	0	0.023	0.016	26.879	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	158	ALA	0	-0.023	-0.001	27.929	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	159	GLN	0	-0.059	-0.028	27.593	0.009	0.009	0.000	0.000	0.000	0.000
164	A	160	GLN	0	-0.041	-0.022	23.832	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	161	VAL	0	0.013	0.027	21.965	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	162	SER	0	0.005	-0.001	19.051	0.025	0.025	0.000	0.000	0.000	0.000
167	A	163	CYS	0	-0.014	0.007	21.390	0.002	0.002	0.000	0.000	0.000	0.000
168	A	164	ALA	0	0.032	0.014	18.329	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	165	GLY	0	-0.007	-0.019	19.807	0.010	0.010	0.000	0.000	0.000	0.000
170	A	166	LEU	0	-0.016	-0.016	22.795	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	167	VAL	0	0.022	0.008	23.538	0.003	0.003	0.000	0.000	0.000	0.000
172	A	168	ILE	0	-0.030	-0.013	26.409	0.001	0.001	0.000	0.000	0.000	0.000
173	A	169	GLY	0	0.030	0.015	29.561	0.003	0.003	0.000	0.000	0.000	0.000
174	A	170	SER	0	-0.021	-0.012	30.547	0.004	0.004	0.000	0.000	0.000	0.000
175	A	171	TRP	0	0.008	-0.007	32.664	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	172	PRO	0	-0.014	-0.020	34.579	0.003	0.003	0.000	0.000	0.000	0.000
177	A	173	ASP	-1	-0.939	-0.918	37.768	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	174	PRO	0	0.031	-0.001	39.472	0.001	0.001	0.000	0.000	0.000	0.000
179	A	175	PRO	0	-0.014	-0.013	37.918	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	176	GLY	0	0.050	0.015	40.098	0.002	0.002	0.000	0.000	0.000	0.000
181	A	177	LEU	0	0.041	0.000	41.767	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	178	VAL	0	0.003	0.002	41.676	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	179	ALA	0	0.050	0.030	38.235	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	180	ALA	0	0.039	0.017	37.490	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	181	SER	0	-0.009	-0.005	37.582	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	182	ASN	0	-0.012	-0.035	37.012	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	183	ARG	1	0.959	1.000	29.540	0.029	0.029	0.000	0.000	0.000	0.000
188	A	184	SER	0	0.004	0.002	32.977	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	185	ALA	0	-0.067	-0.033	34.069	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	186	LEU	0	0.013	-0.002	31.181	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	187	ALA	0	-0.010	0.001	29.367	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.837	0.923	29.628	0.042	0.042	0.000	0.000	0.000	0.000
193	A	189	ILE	0	-0.051	-0.018	30.623	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	190	ALA	0	0.020	0.010	25.986	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	191	MET	0	0.010	0.019	22.050	0.010	0.010	0.000	0.000	0.000	0.000
196	A	192	VAL	0	0.002	-0.002	24.661	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	193	ARG	1	0.847	0.929	19.706	0.139	0.139	0.000	0.000	0.000	0.000
198	A	194	ALA	0	0.057	0.034	23.105	0.008	0.008	0.000	0.000	0.000	0.000
199	A	195	ALA	0	-0.073	-0.041	25.520	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	196	LEU	0	0.013	0.017	25.691	0.006	0.006	0.000	0.000	0.000	0.000
201	A	197	PRO	0	0.052	0.021	29.633	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	198	ALA	0	0.026	0.012	32.942	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	199	GLY	0	0.023	0.005	35.694	0.003	0.003	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.001	-0.003	30.335	0.002	0.002	0.000	0.000	0.000	0.000
205	A	201	ALA	0	-0.016	-0.020	31.891	0.001	0.001	0.000	0.000	0.000	0.000
206	A	202	SER	0	-0.030	-0.009	32.916	0.000	0.000	0.000	0.000	0.000	0.000
207	A	203	LEU	0	-0.069	-0.015	30.924	0.003	0.003	0.000	0.000	0.000	0.000
208	A	204	ASP	-1	-0.819	-0.907	32.941	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	205	ALA	0	0.030	0.018	28.553	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	206	GLY	0	-0.026	-0.014	28.186	0.001	0.001	0.000	0.000	0.000	0.000
211	A	207	ASP	-1	-0.872	-0.951	28.867	0.009	0.009	0.000	0.000	0.000	0.000
212	A	208	PHE	0	0.000	-0.004	25.192	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	209	ALA	0	0.018	0.025	24.644	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	210	ALA	0	0.045	0.027	24.553	0.002	0.002	0.000	0.000	0.000	0.000
215	A	211	MET	0	-0.050	-0.009	26.369	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	212	SER	0	-0.028	-0.048	22.735	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	213	ALA	0	-0.056	-0.035	21.478	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	214	ALA	0	-0.015	-0.002	22.397	0.004	0.004	0.000	0.000	0.000	0.000
219	A	215	ALA	0	-0.046	-0.003	24.543	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	216	PHE	0	-0.015	-0.016	19.806	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	217	ASP	-1	-0.796	-0.893	18.861	0.002	0.002	0.000	0.000	0.000	0.000
222	A	218	ARG	1	0.889	0.940	16.273	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	219	ASN	0	-0.028	-0.032	15.005	0.033	0.033	0.000	0.000	0.000	0.000
224	A	220	TRP	0	0.005	0.000	14.077	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	221	VAL	0	-0.003	-0.007	14.130	-0.042	-0.042	0.000	0.000	0.000	0.000
226	A	222	ALA	0	-0.012	-0.008	11.535	-0.049	-0.049	0.000	0.000	0.000	0.000
227	A	223	GLY	0	0.002	0.016	9.674	0.022	0.022	0.000	0.000	0.000	0.000
228	A	224	LEU	0	-0.048	-0.022	10.052	-0.134	-0.134	0.000	0.000	0.000	0.000
229	A	225	VAL	0	-0.005	0.012	7.091	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	226	GLY	0	-0.031	0.002	4.714	-0.333	-0.189	-0.001	-0.005	-0.138	0.000

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