FMO DATABASE

FMODB ID: YZL72

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2951906.520924
FMO2-HF: Nuclear repulsion	2859221.229332
FMO2-HF: Total energy	-92685.291592
FMO2-MP2: Total energy	-92954.378972

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.
-11.244	-10.501	8.812	-5.14	-4.414	-0.04

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 : 0.003 / q_NPA : -0.007

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	0.826	0.899	3.701	-4.033	-1.819	-0.013	-1.177	-1.023	0.001
4	A	7	TYR	0	-0.001	-0.029	5.381	-0.286	-0.286	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.025	0.020	5.952	-0.305	-0.305	0.000	0.000	0.000	0.000
6	A	9	GLY	0	-0.029	-0.004	7.350	0.331	0.331	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.843	0.944	10.160	0.261	0.261	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.001	0.002	11.512	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.002	-0.007	11.267	0.069	0.069	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.034	0.026	14.291	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.016	-0.008	14.041	0.017	0.017	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.045	0.026	17.317	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.029	0.015	20.496	0.004	0.004	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.014	-0.012	18.456	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.012	0.005	18.228	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.828	0.856	19.839	0.137	0.137	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.000	0.003	20.169	0.003	0.003	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.051	0.005	18.165	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.057	0.035	16.603	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.030	0.016	15.615	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.016	-0.006	13.614	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.015	0.001	11.839	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.005	0.001	11.045	-0.090	-0.090	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.812	0.866	9.921	0.256	0.256	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.005	0.014	7.453	-0.298	-0.298	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.032	0.011	6.119	-0.313	-0.313	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.013	0.013	6.505	-0.371	-0.371	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.028	-0.016	4.231	-0.821	-0.471	-0.001	-0.179	-0.170	0.000
29	A	32	SER	0	-0.048	-0.030	1.915	-7.376	-9.326	8.822	-3.844	-3.029	-0.041
30	A	33	GLY	0	-0.002	0.005	3.405	0.473	0.515	0.005	0.069	-0.115	0.000
31	A	34	ALA	0	-0.028	-0.008	4.724	0.680	0.767	-0.001	-0.009	-0.077	0.000
32	A	35	ARG	1	0.838	0.938	8.404	0.534	0.534	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.034	-0.024	10.299	0.104	0.104	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.002	-0.013	13.032	0.019	0.019	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.024	-0.006	15.779	0.026	0.026	0.000	0.000	0.000	0.000
36	A	39	CYS	0	-0.016	0.012	18.156	0.024	0.024	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.776	-0.913	21.511	-0.153	-0.153	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.987	1.000	24.036	0.106	0.106	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.814	-0.869	23.932	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.774	-0.896	24.153	-0.165	-0.165	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.062	-0.014	24.480	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.008	0.000	22.480	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.030	0.003	20.104	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.839	0.905	19.550	0.160	0.160	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.004	0.014	20.420	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.010	-0.010	14.640	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.858	-0.937	15.396	-0.319	-0.319	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.046	-0.016	16.227	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.827	-0.864	14.282	-0.362	-0.362	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.022	-0.007	10.336	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.071	0.033	11.027	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.001	0.010	9.084	0.010	0.010	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.030	-0.024	10.091	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.038	-0.019	13.121	0.032	0.032	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.031	-0.017	16.886	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.076	-0.037	19.969	0.012	0.012	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.002	0.006	23.056	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.038	-0.019	25.123	0.006	0.006	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.844	-0.899	26.578	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.010	-0.022	25.217	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	THR	0	-0.056	-0.042	28.346	0.007	0.007	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.026	-0.005	31.578	0.009	0.009	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.767	-0.883	31.668	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.838	-0.934	31.685	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.816	-0.879	29.120	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.030	-0.012	26.296	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.831	0.914	27.184	0.065	0.065	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.014	-0.018	27.923	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.000	-0.002	21.642	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.011	0.006	23.471	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.015	0.005	24.134	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.775	-0.865	23.483	-0.178	-0.178	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.049	-0.031	18.673	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.042	-0.019	20.345	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.849	0.912	22.635	0.151	0.151	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.816	0.900	19.723	0.230	0.230	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.008	-0.006	16.656	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.003	0.012	18.372	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.764	0.846	15.572	0.223	0.223	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.040	0.010	17.401	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.748	-0.811	14.378	-0.177	-0.177	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.054	-0.020	14.119	0.036	0.036	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.033	0.026	16.092	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.043	0.013	14.417	0.028	0.028	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.020	-0.015	17.817	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.021	-0.028	18.929	0.025	0.025	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.031	0.001	20.974	0.005	0.005	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.011	-0.009	24.161	0.011	0.011	0.000	0.000	0.000	0.000
89	A	92	HIS	0	-0.005	0.001	27.209	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	93	HIS	1	0.863	0.905	29.647	0.047	0.047	0.000	0.000	0.000	0.000
91	A	94	PRO	0	-0.009	0.006	31.319	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.056	0.040	34.645	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.026	-0.024	36.272	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	GLN	0	-0.004	0.004	38.534	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.833	0.889	41.273	0.017	0.017	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.011	-0.007	43.839	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.805	-0.890	45.152	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.838	-0.892	44.138	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.098	-0.045	41.580	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.049	0.007	43.046	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.027	0.011	42.900	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	GLN	0	0.046	0.028	42.299	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.024	0.014	40.298	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.005	-0.002	37.162	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.945	0.960	37.733	0.029	0.029	0.000	0.000	0.000	0.000
106	A	109	GLN	0	0.024	0.015	35.888	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.002	0.010	32.655	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.012	-0.011	32.987	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.898	-0.948	33.149	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.033	-0.010	28.602	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.024	-0.019	28.599	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.007	-0.002	28.453	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.024	0.010	30.240	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.089	0.047	29.040	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.055	-0.029	25.054	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	119	TYR	0	0.019	0.010	26.585	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.047	-0.021	28.988	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.012	-0.003	21.771	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.004	-0.017	24.666	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.847	0.918	25.682	0.063	0.063	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.032	-0.012	27.478	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.036	0.017	22.462	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.006	0.010	24.076	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.019	-0.009	25.492	0.004	0.004	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.046	-0.031	22.693	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.004	0.014	19.387	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.844	0.886	21.756	0.040	0.040	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.901	0.957	23.973	0.096	0.096	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.076	-0.054	18.351	0.008	0.008	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.067	-0.041	18.777	0.016	0.016	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.012	0.015	17.452	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.041	-0.033	14.702	0.028	0.028	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.019	0.008	18.702	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.010	-0.002	14.945	0.021	0.021	0.000	0.000	0.000	0.000
135	A	138	ASN	0	0.017	-0.006	19.117	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	139	ILE	0	-0.008	0.003	17.936	0.015	0.015	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.025	0.010	22.032	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.055	-0.052	24.650	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.082	0.051	26.402	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.016	-0.004	28.305	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.017	-0.010	30.096	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.057	-0.028	30.058	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.019	-0.009	32.013	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.011	0.019	34.150	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.019	-0.012	33.208	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.025	0.016	36.268	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.021	-0.017	37.900	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.074	0.041	35.276	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.036	0.022	36.399	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.032	0.014	37.248	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.031	0.018	27.500	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.002	0.016	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.031	0.019	33.635	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.074	-0.034	32.068	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.890	0.941	25.502	0.063	0.063	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.084	0.047	29.624	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	ALA	0	-0.026	-0.012	31.894	0.003	0.003	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.015	0.011	26.010	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.004	0.002	27.461	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.017	-0.006	28.498	0.005	0.005	0.000	0.000	0.000	0.000
161	A	164	MET	0	-0.013	-0.005	28.190	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.034	-0.036	24.302	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.854	0.924	27.184	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.002	0.016	29.015	0.004	0.004	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.037	0.015	26.266	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.024	-0.015	26.097	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.023	-0.005	27.191	0.007	0.007	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.886	-0.933	30.471	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.772	-0.882	25.824	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.046	-0.017	26.906	0.003	0.003	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.050	-0.026	27.972	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.054	-0.029	27.273	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.013	0.023	24.288	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.038	-0.003	21.969	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.817	0.916	16.194	-0.080	-0.080	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.009	-0.001	20.841	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.006	-0.005	19.308	0.018	0.018	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.040	-0.005	21.512	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.019	0.026	16.330	0.015	0.015	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.015	-0.036	20.835	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.003	0.000	20.530	0.010	0.010	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.031	0.019	22.960	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.039	-0.027	25.141	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.040	-0.001	20.050	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	TRP	0	-0.012	-0.007	20.076	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.009	-0.028	21.723	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.059	0.022	22.085	0.008	0.008	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.008	0.020	25.251	0.006	0.006	0.000	0.000	0.000	0.000
189	A	192	TRP	0	0.008	-0.001	26.756	0.006	0.006	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.873	-0.942	26.494	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.929	-0.967	29.082	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.036	-0.026	30.926	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.004	-0.002	31.808	0.005	0.005	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.029	-0.022	33.240	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.028	-0.007	35.018	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.046	-0.007	36.248	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	PRO	0	-0.014	-0.023	38.865	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.825	-0.913	39.556	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.042	0.040	35.483	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.957	0.982	35.113	0.013	0.013	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.055	-0.036	35.741	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.051	0.013	35.236	0.002	0.002	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.009	-0.011	30.241	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.919	0.972	31.531	0.009	0.009	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.946	-0.973	33.251	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.013	0.007	30.645	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	MET	0	-0.072	-0.037	27.721	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.019	0.009	29.438	0.005	0.005	0.000	0.000	0.000	0.000
209	A	212	ALA	0	-0.006	0.025	30.508	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.054	-0.025	26.471	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.016	0.015	28.914	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.052	-0.015	22.787	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	GLY	0	-0.016	0.007	26.779	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.754	0.838	19.091	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	218	MET	0	0.013	0.025	24.482	0.003	0.003	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.022	0.012	20.823	0.006	0.006	0.000	0.000	0.000	0.000
217	A	220	GLN	0	0.020	-0.008	17.061	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.025	0.011	16.239	0.004	0.004	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.017	0.011	12.060	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.785	-0.847	12.264	0.014	0.014	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.028	0.010	14.510	0.028	0.028	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.020	0.008	11.966	0.006	0.006	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.003	-0.005	9.851	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	227	ALA	0	-0.002	0.003	10.900	0.080	0.080	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.025	0.004	12.932	0.029	0.029	0.000	0.000	0.000	0.000
226	A	229	VAL	0	0.012	0.003	6.781	0.039	0.039	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.021	0.030	10.052	0.070	0.070	0.000	0.000	0.000	0.000
228	A	231	LEU	0	0.007	-0.008	11.855	0.020	0.020	0.000	0.000	0.000	0.000
229	A	232	ALA	0	-0.006	0.014	11.509	0.004	0.004	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.072	-0.051	9.601	0.060	0.060	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.797	-0.873	9.501	1.135	1.135	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.009	0.022	13.128	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	236	ASN	0	-0.029	-0.038	14.264	-0.085	-0.085	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.015	0.002	17.973	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	238	CYS	0	-0.051	-0.016	19.646	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	239	THR	0	0.063	0.024	20.788	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.046	0.021	23.421	0.004	0.004	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.037	-0.021	19.776	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.754	-0.865	23.133	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.031	-0.008	16.659	0.007	0.007	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.034	0.013	21.055	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.034	-0.020	18.111	0.011	0.011	0.000	0.000	0.000	0.000
243	A	246	THR	0	-0.015	-0.058	21.178	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.027	0.014	23.341	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.046	0.014	24.747	0.002	0.002	0.000	0.000	0.000	0.000
246	A	249	ALA	0	-0.011	-0.014	27.725	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.823	-0.887	27.751	0.030	0.030	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.034	0.001	29.000	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.011	0.004	32.611	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	253	TYR	0	-0.075	-0.062	33.232	0.001	0.001	0.000	0.000	0.000	0.000

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