FMO DATABASE

FMODB ID: 52MQZ

Calculation Name: 1YDE-A-Xray372

Preferred Name: 17-beta-hydroxysteroid dehydrogenase 14

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1YDE

Chain ID: A

ChEMBL ID: CHEMBL3712868

UniProt ID: Q9BPX1

Base Structure: X-ray

Registration Date: 2023-09-20

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2946027.126329
FMO2-HF: Nuclear repulsion	2853342.154376
FMO2-HF: Total energy	-92684.971954
FMO2-MP2: Total energy	-92954.007739

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-10.199	-12.59	14.437	-6.649	-5.394	-0.049

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.008

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	6	ARG	1	0.850	0.925	3.536	-4.220	-1.962	-0.011	-1.184	-1.063	0.002
4	A	7	TYR	0	0.012	-0.022	5.132	-0.177	-0.177	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.020	0.020	5.288	-0.270	-0.222	-0.001	-0.012	-0.035	0.000
6	A	9	GLY	0	-0.014	-0.003	6.943	0.396	0.396	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.836	0.947	9.563	0.407	0.407	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.002	-0.005	10.937	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.011	-0.001	11.012	0.075	0.075	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.016	0.018	14.033	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.001	0.005	13.979	0.020	0.020	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.054	0.026	17.214	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.025	0.008	20.122	0.001	0.001	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.014	-0.011	17.942	0.001	0.001	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.025	0.017	17.783	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.836	0.862	19.690	0.150	0.150	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.004	0.007	20.069	0.002	0.002	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.059	0.001	18.154	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.057	0.035	16.709	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.016	0.017	15.644	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.006	-0.002	13.657	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.005	-0.005	11.949	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.012	0.007	11.054	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.799	0.860	10.007	0.243	0.243	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.010	0.019	7.614	-0.288	-0.288	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.025	0.003	6.128	-0.362	-0.362	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.005	0.012	6.431	-0.421	-0.421	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.026	-0.016	4.110	-1.068	-0.486	0.000	-0.309	-0.273	-0.001
29	A	32	SER	0	-0.049	-0.020	1.836	-5.773	-11.291	14.398	-5.151	-3.728	-0.049
30	A	33	GLY	0	0.006	0.012	3.322	0.085	0.225	0.046	0.022	-0.208	-0.001
31	A	34	ALA	0	-0.043	-0.009	4.021	0.813	0.912	0.005	-0.015	-0.087	0.000
32	A	35	ARG	1	0.864	0.951	7.695	0.559	0.559	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.032	-0.025	9.736	0.089	0.089	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.017	0.007	12.447	0.026	0.026	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.042	-0.024	15.432	0.020	0.020	0.000	0.000	0.000	0.000
36	A	39	CYS	0	-0.022	0.010	17.742	0.026	0.026	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.780	-0.924	21.204	-0.172	-0.172	0.000	0.000	0.000	0.000
38	A	41	LYS	1	1.002	1.005	23.759	0.116	0.116	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.831	-0.869	24.026	-0.158	-0.158	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.770	-0.891	23.840	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.052	-0.012	23.926	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.006	-0.003	22.319	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.004	-0.009	19.713	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.868	0.914	19.072	0.160	0.160	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.005	0.017	20.072	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.020	-0.015	14.461	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.846	-0.927	15.107	-0.333	-0.333	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.043	-0.013	15.688	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.844	-0.865	14.085	-0.359	-0.359	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.020	-0.016	9.996	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.082	0.038	10.157	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.018	-0.006	8.779	0.022	0.022	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.045	-0.032	9.799	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.016	-0.006	12.724	0.044	0.044	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.044	-0.016	16.339	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.065	-0.033	19.533	0.016	0.016	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.006	0.000	22.360	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.067	-0.039	24.646	0.005	0.005	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.832	-0.891	26.373	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.020	-0.014	25.183	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	THR	0	-0.068	-0.051	28.362	0.007	0.007	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.033	-0.005	31.372	0.010	0.010	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.795	-0.911	31.366	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.840	-0.935	31.559	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.824	-0.896	28.755	-0.125	-0.125	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.037	-0.012	26.344	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.803	0.899	26.951	0.075	0.075	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.003	-0.012	27.591	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.020	0.016	21.356	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.010	0.001	23.136	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.023	0.009	23.579	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.783	-0.868	23.084	-0.191	-0.191	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.037	-0.022	18.186	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.041	-0.017	19.805	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.848	0.920	21.999	0.167	0.167	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.816	0.903	19.491	0.245	0.245	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.014	-0.021	16.037	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.018	0.004	17.701	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.781	0.845	14.886	0.297	0.297	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.023	0.003	17.261	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.762	-0.822	14.172	-0.262	-0.262	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.032	0.003	13.956	0.039	0.039	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.033	0.030	15.995	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.022	0.000	14.570	0.026	0.026	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.050	-0.037	17.911	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.001	-0.016	19.294	0.027	0.027	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.014	0.009	21.303	0.007	0.007	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.001	-0.009	24.286	0.010	0.010	0.000	0.000	0.000	0.000
89	A	92	HIS	0	-0.012	0.001	26.871	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	93	HIS	1	0.870	0.907	29.339	0.055	0.055	0.000	0.000	0.000	0.000
91	A	94	PRO	0	-0.010	0.005	31.001	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.055	0.033	34.463	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.029	-0.019	36.484	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	GLN	0	-0.011	-0.006	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.848	0.900	41.413	0.020	0.020	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.015	-0.006	43.884	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.808	-0.894	45.040	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.853	-0.900	44.418	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.110	-0.045	41.828	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.056	0.016	43.383	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.036	0.005	43.079	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	GLN	0	0.047	0.033	42.343	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.027	0.012	40.456	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.018	0.009	37.455	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.942	0.949	37.942	0.035	0.035	0.000	0.000	0.000	0.000
106	A	109	GLN	0	0.009	0.011	36.275	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.020	0.012	32.965	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.013	-0.011	33.209	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.923	-0.955	33.290	-0.066	-0.066	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.021	-0.005	28.516	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.034	-0.026	28.730	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.014	-0.008	28.591	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.025	-0.001	30.085	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.062	0.045	28.773	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.009	-0.006	24.912	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	119	TYR	0	0.020	0.019	26.694	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.041	-0.017	29.135	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.019	0.004	21.850	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.001	-0.011	24.354	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.921	0.961	25.502	0.075	0.075	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.021	-0.016	27.471	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.021	0.008	22.389	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.005	0.009	23.884	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.025	-0.007	25.493	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.038	-0.029	22.398	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.008	0.021	19.256	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.840	0.887	21.692	0.063	0.063	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.904	0.963	23.503	0.124	0.124	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.086	-0.060	18.158	0.010	0.010	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.065	-0.032	18.861	0.015	0.015	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.012	0.005	17.505	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.087	-0.052	14.699	0.035	0.035	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.047	0.010	18.431	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.021	-0.011	14.790	0.022	0.022	0.000	0.000	0.000	0.000
135	A	138	ASN	0	0.016	0.004	18.967	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.026	0.020	17.675	0.014	0.014	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.006	0.002	21.786	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.023	-0.034	24.884	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.075	0.042	26.574	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.017	-0.007	28.198	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.016	-0.001	30.198	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.061	-0.018	30.145	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.012	-0.014	32.124	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.004	0.025	34.279	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.038	-0.003	33.039	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.017	0.015	36.286	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.031	-0.027	37.878	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.091	0.043	35.293	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.031	0.026	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.045	0.025	37.337	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.041	0.020	27.802	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.002	0.005	32.886	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.011	0.015	33.762	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.059	-0.035	32.112	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.867	0.923	25.560	0.075	0.075	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.075	0.043	29.911	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	ALA	0	-0.037	-0.018	32.296	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.010	0.003	26.030	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	THR	0	-0.001	-0.007	27.386	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.019	-0.003	28.445	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	MET	0	-0.004	-0.002	27.982	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.024	-0.023	24.167	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.882	0.945	27.012	0.006	0.006	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.003	0.016	29.026	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.040	0.008	25.888	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.005	0.003	25.972	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.032	-0.018	27.050	0.005	0.005	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.884	-0.932	30.472	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.806	-0.896	25.953	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.040	-0.010	26.623	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.041	-0.015	27.596	0.004	0.004	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.060	-0.028	26.944	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.018	0.020	24.316	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.057	-0.013	21.893	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.826	0.920	16.171	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.001	0.003	21.046	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.003	-0.011	19.153	0.022	0.022	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.027	0.002	21.262	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.036	0.038	16.120	0.015	0.015	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.029	-0.030	20.686	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.006	0.005	20.612	0.012	0.012	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.028	0.017	22.963	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.063	-0.035	25.421	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.023	-0.001	20.086	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	TRP	0	-0.007	-0.001	20.590	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.006	-0.031	21.684	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.064	0.015	21.875	0.008	0.008	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.014	0.024	24.988	0.005	0.005	0.000	0.000	0.000	0.000
189	A	192	TRP	0	0.019	0.005	26.777	0.006	0.006	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.925	-0.973	26.852	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.919	-0.949	28.899	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.049	-0.044	30.939	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.012	-0.003	31.897	0.005	0.005	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.008	-0.002	33.455	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.034	-0.008	35.265	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.059	-0.014	36.464	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.010	-0.003	39.041	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.838	-0.920	40.104	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.042	0.033	35.871	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.967	0.986	35.524	0.010	0.010	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.060	-0.039	35.962	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.032	0.002	35.672	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.005	-0.008	30.609	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.921	0.968	31.914	0.007	0.007	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.943	-0.962	33.525	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.021	0.014	31.047	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	MET	0	-0.085	-0.043	28.254	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.006	-0.003	29.766	0.005	0.005	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.029	0.053	31.009	0.003	0.003	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.076	-0.038	26.538	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.030	0.018	29.392	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.061	-0.025	23.157	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	GLY	0	-0.013	0.013	27.231	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.771	0.840	19.331	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.005	0.010	24.736	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.012	0.011	21.043	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	GLN	0	0.024	0.003	17.165	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.046	0.017	16.322	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.003	-0.002	12.284	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.776	-0.843	12.520	0.009	0.009	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.010	0.000	14.864	0.025	0.025	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.028	0.016	12.021	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.018	-0.011	10.001	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.007	0.009	11.071	0.061	0.061	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.025	0.005	12.753	0.026	0.026	0.000	0.000	0.000	0.000
226	A	229	VAL	0	0.014	0.006	6.751	0.023	0.023	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.024	0.042	10.022	0.055	0.055	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.016	-0.012	11.855	0.015	0.015	0.000	0.000	0.000	0.000
229	A	232	ALA	0	-0.007	0.001	11.348	0.006	0.006	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.094	-0.081	9.258	0.067	0.067	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.857	-0.919	9.493	0.975	0.975	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.018	0.037	13.258	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	ASN	0	0.011	-0.018	15.122	-0.066	-0.066	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.002	0.012	18.382	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	238	CYS	0	-0.047	-0.009	19.449	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	THR	0	0.046	0.006	20.947	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.056	0.035	23.436	0.005	0.005	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.065	-0.032	20.113	0.003	0.003	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.769	-0.887	23.357	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.050	-0.023	17.165	0.009	0.009	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.043	0.015	21.415	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.020	-0.009	18.080	0.013	0.013	0.000	0.000	0.000	0.000
243	A	246	THR	0	-0.017	-0.067	21.238	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.015	0.009	23.545	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.055	0.018	24.977	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	ALA	0	-0.003	-0.008	27.789	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.822	-0.887	28.021	0.020	0.020	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.062	-0.017	28.930	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.013	-0.019	32.761	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	TYR	0	-0.043	-0.020	33.480	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)