FMO DATABASE

FMODB ID: 497KN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2945719.863558
FMO2-HF: Nuclear repulsion	2853036.094188
FMO2-HF: Total energy	-92683.76937
FMO2-MP2: Total energy	-92952.912244

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.
-11.843	-14.69	15.94	-7.552	-5.541	-0.053

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 : -0.001 / q_NPA : -0.011

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	0.899	0.971	3.584	-4.815	-2.339	-0.013	-1.312	-1.152	0.002
4	A	7	TYR	0	0.028	-0.012	5.234	-0.305	-0.305	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.027	0.024	5.372	-0.324	-0.277	-0.001	-0.010	-0.035	0.000
6	A	9	GLY	0	-0.022	-0.008	6.930	0.384	0.384	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.869	0.961	9.550	0.332	0.332	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.006	-0.011	10.923	-0.133	-0.133	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.015	-0.003	11.139	0.073	0.073	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.023	0.021	14.036	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.002	0.005	13.957	0.022	0.022	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.059	0.030	17.229	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.018	0.007	20.125	0.002	0.002	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.014	-0.012	17.929	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.032	0.023	17.753	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.843	0.883	19.658	0.142	0.142	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.002	0.005	20.035	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.060	0.001	18.114	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.051	0.034	16.689	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.021	0.019	15.624	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.004	-0.003	13.612	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.013	-0.003	11.920	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.017	0.010	11.050	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.816	0.898	9.970	0.255	0.255	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.001	0.011	7.603	-0.292	-0.292	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.009	-0.011	6.125	-0.314	-0.314	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.011	0.017	6.450	-0.404	-0.404	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.014	-0.013	3.960	-1.253	-0.526	0.000	-0.396	-0.331	-0.001
29	A	32	SER	0	-0.023	-0.001	1.781	-6.428	-12.795	15.903	-5.810	-3.726	-0.053
30	A	33	GLY	0	-0.010	0.007	3.375	0.083	0.254	0.046	-0.008	-0.209	-0.001
31	A	34	ALA	0	-0.039	-0.008	4.008	0.793	0.892	0.005	-0.016	-0.088	0.000
32	A	35	ARG	1	0.888	0.966	7.681	0.514	0.514	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.038	-0.025	9.836	0.090	0.090	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.011	0.007	12.436	0.020	0.020	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.029	-0.022	15.308	0.021	0.021	0.000	0.000	0.000	0.000
36	A	39	CYS	0	-0.003	0.016	17.732	0.024	0.024	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.793	-0.926	21.193	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	41	LYS	1	1.031	1.014	23.750	0.108	0.108	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.833	-0.889	23.922	-0.153	-0.153	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.877	-0.952	23.834	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.031	-0.016	23.922	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.019	-0.001	22.313	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.017	0.000	19.707	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.939	0.962	19.068	0.158	0.158	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.005	0.020	20.072	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.017	-0.008	14.749	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.882	-0.950	15.107	-0.330	-0.330	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.045	-0.010	15.689	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.856	-0.901	13.895	-0.359	-0.359	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.038	-0.027	10.014	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.074	0.034	10.256	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.026	-0.015	8.776	0.021	0.021	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.037	-0.025	9.797	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.011	-0.008	12.719	0.043	0.043	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.038	0.001	16.334	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.071	-0.040	19.527	0.014	0.014	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.007	-0.003	22.353	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.058	-0.042	24.733	0.006	0.006	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.839	-0.894	26.362	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.003	-0.022	25.190	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	THR	0	-0.069	-0.057	28.377	0.007	0.007	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.039	-0.003	31.392	0.009	0.009	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.874	-0.954	31.353	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.866	-0.951	31.545	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.820	-0.891	28.781	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.033	-0.015	26.294	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.879	0.939	26.937	0.070	0.070	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.025	0.013	27.241	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.014	0.013	21.288	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.018	-0.007	23.124	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.011	0.003	23.566	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.821	-0.918	23.138	-0.177	-0.177	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.036	-0.019	18.125	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.036	-0.014	19.794	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.841	0.931	21.989	0.161	0.161	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.879	0.949	19.348	0.248	0.248	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.024	-0.024	16.012	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.017	0.004	17.692	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.778	0.841	14.861	0.268	0.268	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.019	-0.002	17.218	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.776	-0.814	14.230	-0.233	-0.233	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.032	0.002	14.003	0.038	0.038	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.035	0.026	16.062	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.019	0.005	14.693	0.026	0.026	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.048	-0.045	17.947	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	89	ASN	0	0.009	-0.009	19.284	0.028	0.028	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.028	-0.001	21.315	0.005	0.005	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.003	-0.010	24.291	0.010	0.010	0.000	0.000	0.000	0.000
89	A	92	HIS	0	-0.022	0.000	26.863	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	93	HIS	1	0.857	0.898	29.328	0.049	0.049	0.000	0.000	0.000	0.000
91	A	94	PRO	0	-0.021	0.002	30.990	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.064	0.037	34.447	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.023	-0.014	36.461	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	GLN	0	-0.011	-0.011	38.574	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.908	0.947	41.401	0.018	0.018	0.000	0.000	0.000	0.000
96	A	99	PRO	0	-0.001	-0.006	44.090	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.863	-0.928	45.041	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.852	-0.897	44.335	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.124	-0.065	41.676	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.061	0.019	43.378	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.033	0.001	43.085	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	GLN	0	0.041	0.029	41.995	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.023	0.005	40.455	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.035	0.020	37.520	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.935	0.947	37.955	0.031	0.031	0.000	0.000	0.000	0.000
106	A	109	GLN	0	0.024	0.014	36.124	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.001	0.010	32.842	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.023	-0.018	33.222	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.918	-0.953	33.314	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.025	-0.004	28.463	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.025	-0.021	28.743	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.025	-0.009	28.616	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.013	-0.010	30.120	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.064	0.044	28.797	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.006	-0.006	25.139	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	119	TYR	0	0.010	0.010	26.739	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.011	-0.002	29.185	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.024	0.008	21.874	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.007	-0.012	24.416	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.932	0.973	25.557	0.062	0.062	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.022	-0.019	27.437	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.020	0.011	22.399	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.013	0.004	23.952	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.026	-0.007	25.572	0.004	0.004	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.040	-0.030	22.320	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.013	0.023	19.413	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.856	0.910	21.780	0.050	0.050	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.903	0.959	23.426	0.110	0.110	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.084	-0.060	18.154	0.010	0.010	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.056	-0.022	18.958	0.017	0.017	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.023	0.012	17.596	0.008	0.008	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.092	-0.050	14.728	0.030	0.030	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.043	0.011	18.503	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.014	-0.009	14.948	0.021	0.021	0.000	0.000	0.000	0.000
135	A	138	ASN	0	0.016	0.005	19.021	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.017	0.014	17.764	0.014	0.014	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.000	-0.013	21.811	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.014	-0.033	24.899	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.090	0.045	26.589	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.027	-0.010	28.214	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.022	-0.005	30.215	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.048	-0.010	30.191	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.019	-0.016	32.057	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.004	0.022	34.294	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.053	0.003	33.216	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.015	0.013	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.024	-0.025	37.872	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.093	0.047	35.253	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.033	0.025	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.042	0.018	37.450	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.035	0.023	27.902	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.010	0.013	32.900	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.013	0.016	33.785	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.066	-0.044	32.194	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.902	0.955	25.686	0.062	0.062	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.069	0.039	29.944	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	ALA	0	-0.035	-0.019	32.337	0.003	0.003	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.009	0.005	25.993	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.036	0.023	27.433	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.023	-0.004	28.490	0.005	0.005	0.000	0.000	0.000	0.000
161	A	164	MET	0	0.001	0.002	28.090	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.011	-0.007	24.303	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.961	0.980	27.073	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.007	0.011	29.094	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.048	0.010	25.977	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.018	-0.004	25.985	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.034	-0.014	27.130	0.005	0.005	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.878	-0.917	30.556	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.848	-0.926	26.099	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.052	-0.030	26.721	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.039	-0.010	27.695	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.047	-0.027	27.058	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.002	0.010	24.416	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.052	-0.010	21.783	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.810	0.909	16.297	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.002	0.003	21.127	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.007	-0.013	19.197	0.017	0.017	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.037	0.001	21.297	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.047	0.041	16.188	0.015	0.015	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.064	-0.078	20.721	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.004	-0.003	20.672	0.011	0.011	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.028	0.021	22.969	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.053	-0.028	25.410	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.027	0.000	20.029	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	TRP	0	0.031	0.010	20.883	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.007	-0.035	21.644	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.055	0.013	21.791	0.008	0.008	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.032	0.035	24.926	0.005	0.005	0.000	0.000	0.000	0.000
189	A	192	TRP	0	0.003	-0.001	26.729	0.006	0.006	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.971	-0.988	26.905	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.892	-0.943	28.837	-0.069	-0.069	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.052	-0.042	31.028	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.016	-0.004	31.845	0.005	0.005	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.006	-0.006	33.390	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.039	-0.009	35.200	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.053	-0.006	36.202	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	PRO	0	-0.015	-0.016	38.986	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.836	-0.927	40.285	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.049	0.039	35.916	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.977	0.986	35.466	0.011	0.011	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.079	-0.044	35.906	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.045	0.014	35.503	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.001	-0.006	30.547	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.920	0.966	31.867	0.006	0.006	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.917	-0.955	33.484	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.017	0.014	31.008	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	MET	0	-0.089	-0.044	28.683	0.002	0.002	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.004	-0.013	29.733	0.005	0.005	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.030	0.041	31.098	0.003	0.003	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.075	-0.037	26.585	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.026	0.015	29.315	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.060	-0.026	23.258	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	GLY	0	-0.012	0.014	27.211	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.788	0.855	19.303	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.028	0.001	24.603	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.011	0.010	21.010	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	GLN	0	0.027	0.003	17.143	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.037	0.016	16.381	0.004	0.004	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.013	0.001	12.133	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.790	-0.855	12.499	0.020	0.020	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.015	0.005	14.865	0.028	0.028	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.026	0.014	12.013	0.004	0.004	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.013	-0.009	10.018	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.015	0.008	11.082	0.070	0.070	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.020	0.008	12.733	0.028	0.028	0.000	0.000	0.000	0.000
226	A	229	VAL	0	0.005	0.001	6.759	0.014	0.014	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.024	0.054	10.076	0.063	0.063	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.010	-0.009	11.922	0.012	0.012	0.000	0.000	0.000	0.000
229	A	232	ALA	0	-0.010	0.005	11.383	0.002	0.002	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.108	-0.092	9.350	0.071	0.071	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.889	-0.954	9.784	0.986	0.986	0.000	0.000	0.000	0.000
232	A	235	ALA	0	-0.003	0.024	13.353	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	236	ASN	0	0.016	-0.019	15.721	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.001	0.009	18.482	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	238	CYS	0	-0.039	-0.005	19.579	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	239	THR	0	0.041	0.007	21.033	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.062	0.037	23.519	0.003	0.003	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.062	-0.032	20.195	0.002	0.002	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.849	-0.910	23.416	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.048	-0.022	17.209	0.008	0.008	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.058	0.019	21.447	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.027	-0.011	18.222	0.013	0.013	0.000	0.000	0.000	0.000
243	A	246	THR	0	-0.015	-0.065	21.249	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.011	0.011	23.538	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.058	0.014	24.971	0.002	0.002	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.001	-0.006	27.791	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.830	-0.885	27.957	0.028	0.028	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.064	-0.021	29.025	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.015	-0.019	32.774	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	253	TYR	0	-0.041	-0.010	33.385	-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)