FMO DATABASE

FMODB ID: 43R2N

Calculation Name: 3HD0-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HD0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2H9

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2815992.247837
FMO2-HF: Nuclear repulsion	2729119.889824
FMO2-HF: Total energy	-86872.358013
FMO2-MP2: Total energy	-87129.204092

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
-1.161	-0.139	3.674	-2.711	-1.986	-0.021

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.014

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	2	ASP	-1	-0.831	-0.922	3.841	0.326	1.142	-0.005	-0.329	-0.483	0.000
4	A	3	TYR	0	-0.082	-0.036	6.586	0.130	0.130	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.948	0.995	9.860	0.352	0.352	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.018	-0.035	13.227	0.012	0.012	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.064	-0.040	14.786	0.042	0.042	0.000	0.000	0.000	0.000
8	A	7	HIS	1	0.806	0.913	17.990	0.139	0.139	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.984	1.007	18.210	0.015	0.015	0.000	0.000	0.000	0.000
10	A	9	TRP	0	0.071	0.023	15.137	0.006	0.006	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.914	-0.937	20.187	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.052	-0.030	22.892	0.003	0.003	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.090	0.037	25.671	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	PRO	0	0.056	0.023	28.934	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.876	-0.945	29.921	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.893	-0.959	28.399	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.022	-0.004	26.038	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.002	-0.018	26.955	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.930	0.969	29.671	0.035	0.035	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.028	0.021	23.115	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.012	0.001	25.437	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	21	ASN	0	0.028	0.016	26.581	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.868	-0.932	26.618	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.043	-0.034	21.345	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.930	0.970	24.779	0.072	0.072	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.887	0.955	27.166	0.079	0.079	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.923	0.953	21.579	0.140	0.140	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.003	0.018	22.892	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.851	0.932	24.100	0.149	0.149	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.011	0.008	25.030	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.003	-0.017	25.146	0.007	0.007	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.034	0.027	25.930	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	32	TYR	0	0.008	-0.008	20.072	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.957	-0.991	25.247	-0.113	-0.113	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.025	0.027	25.220	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.896	-0.963	24.142	-0.131	-0.131	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.067	-0.020	18.739	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.888	-0.942	17.383	-0.219	-0.219	0.000	0.000	0.000	0.000
39	A	38	TYR	0	-0.020	-0.019	13.557	0.009	0.009	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.002	0.004	16.004	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.021	0.010	12.602	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.045	-0.022	14.638	0.029	0.029	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.034	-0.020	13.997	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.810	-0.879	16.193	-0.063	-0.063	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.036	-0.005	15.498	0.000	0.000	0.000	0.000	0.000	0.000
46	A	45	SER	0	0.014	0.005	18.747	0.012	0.012	0.000	0.000	0.000	0.000
47	A	46	PHE	0	0.029	-0.013	20.491	0.006	0.006	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.006	0.012	21.383	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.021	-0.021	24.360	0.004	0.004	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.900	0.950	26.069	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.902	-0.955	25.006	0.008	0.008	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.883	-0.916	20.323	0.054	0.054	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.018	-0.020	19.534	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.035	-0.023	15.695	0.019	0.019	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.028	0.008	13.224	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.026	0.012	13.439	0.018	0.018	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.017	-0.002	9.472	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.041	-0.015	12.050	0.024	0.024	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.034	0.013	10.016	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.039	-0.021	13.315	0.045	0.045	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.877	-0.940	16.311	-0.196	-0.196	0.000	0.000	0.000	0.000
62	A	61	TYR	0	-0.045	-0.004	18.337	0.029	0.029	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.054	0.008	21.396	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.044	-0.026	21.702	0.009	0.009	0.000	0.000	0.000	0.000
65	A	64	PHE	0	-0.006	-0.025	20.874	0.010	0.010	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.898	0.965	18.341	0.127	0.127	0.000	0.000	0.000	0.000
67	A	66	ILE	0	0.017	0.001	15.504	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.055	-0.012	13.087	0.032	0.032	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.811	-0.917	6.963	-0.444	-0.444	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.019	-0.012	11.109	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.011	0.017	6.497	0.092	0.092	0.000	0.000	0.000	0.000
72	A	71	SER	0	-0.033	-0.040	9.851	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.847	-0.925	10.191	0.351	0.351	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.945	0.971	12.361	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.017	-0.003	14.956	0.022	0.022	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.888	-0.929	17.044	0.032	0.032	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.127	-0.070	19.424	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	77	THR	0	0.038	0.022	21.458	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	78	PHE	0	0.020	0.010	23.388	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.086	0.035	25.115	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.031	-0.023	27.391	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	81	ILE	0	0.051	0.019	28.503	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.056	0.028	29.141	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	83	GLY	0	0.003	0.001	29.271	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.012	-0.026	26.660	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.020	0.026	24.613	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.037	0.016	20.685	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.044	-0.029	20.173	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.901	0.969	21.289	0.039	0.039	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.927	-0.969	19.015	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.002	-0.004	16.740	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	91	PRO	0	-0.011	-0.008	14.781	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.023	0.042	13.357	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	93	PHE	0	0.062	0.020	12.168	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.047	-0.018	10.470	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.883	0.953	8.647	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.005	0.003	7.726	0.080	0.080	0.000	0.000	0.000	0.000
98	A	97	TRP	0	-0.011	-0.035	6.864	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.902	-0.960	4.269	-0.768	-0.683	0.001	-0.042	-0.044	0.000
100	A	99	LYS	1	0.826	0.927	2.593	0.584	0.416	3.524	-1.936	-1.421	-0.018
101	A	100	LEU	0	-0.058	-0.017	3.668	0.022	0.290	0.020	-0.066	-0.222	0.000
102	A	101	ARG	1	0.941	0.966	3.245	-1.945	-1.927	0.134	-0.335	0.183	-0.003
103	A	102	THR	0	-0.045	-0.010	5.253	-0.075	-0.072	0.000	-0.003	0.001	0.000
104	A	103	LYS	1	0.967	0.979	8.387	0.726	0.726	0.000	0.000	0.000	0.000
105	A	104	PRO	0	-0.031	-0.022	9.301	0.180	0.180	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.738	-0.864	12.512	-0.396	-0.396	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.040	-0.032	15.902	0.036	0.036	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.052	-0.026	13.222	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.015	-0.001	16.332	0.037	0.037	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.011	-0.018	15.011	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.898	-0.949	19.497	-0.084	-0.084	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.044	0.014	22.251	0.006	0.006	0.000	0.000	0.000	0.000
113	A	112	GLN	0	-0.112	-0.069	24.321	0.008	0.008	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.042	0.013	23.875	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.012	0.021	25.276	0.010	0.010	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.013	-0.006	28.422	0.009	0.009	0.000	0.000	0.000	0.000
117	A	116	HIS	0	0.004	0.009	27.560	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.012	0.016	30.353	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.842	0.916	29.621	0.068	0.068	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.904	0.946	29.501	0.073	0.073	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.002	-0.020	23.314	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	121	GLY	0	-0.018	-0.002	24.704	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	ILE	0	0.022	0.004	18.739	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.058	0.032	19.715	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	124	SER	0	0.019	0.030	19.890	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	125	HIS	0	-0.007	0.006	19.042	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	126	MET	0	0.009	0.022	15.506	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.057	0.040	15.565	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.069	-0.043	16.910	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.032	-0.017	13.401	0.015	0.015	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.008	-0.014	10.949	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.914	-0.944	12.558	-0.417	-0.417	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.005	0.007	12.548	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.003	0.009	15.803	0.029	0.029	0.000	0.000	0.000	0.000
135	A	134	THR	0	-0.022	-0.020	16.761	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	135	ILE	0	-0.038	-0.029	19.321	0.032	0.032	0.000	0.000	0.000	0.000
137	A	136	GLY	0	-0.004	0.005	21.097	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.022	-0.014	23.446	0.013	0.013	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.079	0.043	24.863	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	LYS	1	0.916	0.944	26.773	0.070	0.070	0.000	0.000	0.000	0.000
141	A	140	SER	0	0.025	0.000	29.826	0.007	0.007	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.923	0.975	30.994	0.048	0.048	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.022	-0.002	27.254	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	TYR	0	-0.039	-0.038	31.897	0.005	0.005	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.076	0.037	33.604	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.055	-0.031	36.261	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	PHE	0	0.083	0.025	38.069	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.993	0.998	40.195	0.042	0.042	0.000	0.000	0.000	0.000
149	A	148	MET	0	-0.007	0.007	39.387	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	PRO	0	0.024	0.036	38.129	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.857	-0.935	41.458	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.872	-0.918	41.774	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	152	LYS	1	1.000	0.999	41.858	0.045	0.045	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.915	0.947	36.126	0.048	0.048	0.000	0.000	0.000	0.000
155	A	154	CYS	0	-0.050	-0.041	35.391	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.033	0.028	37.257	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	156	TRP	0	-0.047	-0.038	36.192	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	157	SER	0	0.011	0.001	37.381	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	TYR	0	0.002	0.000	35.652	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.082	-0.032	32.517	0.004	0.004	0.000	0.000	0.000	0.000
161	A	160	TYR	0	0.023	0.003	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.866	-0.925	36.032	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	162	GLY	0	-0.011	0.001	38.061	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.919	-0.968	41.664	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.918	-0.945	37.200	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	165	ILE	0	-0.009	-0.004	34.570	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.062	-0.038	32.486	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.037	0.002	31.214	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	168	CYS	0	-0.066	-0.021	31.361	0.006	0.006	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.018	0.017	32.439	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.041	0.009	31.069	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.821	0.896	34.364	0.046	0.046	0.000	0.000	0.000	0.000
173	A	172	THR	0	-0.037	0.000	31.835	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.915	0.957	34.165	0.044	0.044	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.816	-0.894	36.187	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.010	-0.002	39.925	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.091	-0.040	36.006	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.022	0.016	35.850	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	PRO	0	0.003	0.010	35.081	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	ILE	0	-0.026	-0.007	28.379	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	PHE	0	-0.005	-0.008	30.174	0.003	0.003	0.000	0.000	0.000	0.000
182	A	181	VAL	0	0.036	0.027	26.856	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	182	SER	0	0.010	0.000	26.952	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	PRO	0	0.016	0.028	25.308	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.024	0.009	22.071	0.010	0.010	0.000	0.000	0.000	0.000
186	A	185	HIS	0	0.005	0.004	18.927	0.034	0.034	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.005	0.006	18.799	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	187	MET	0	0.010	0.018	22.225	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.779	-0.888	24.851	-0.114	-0.114	0.000	0.000	0.000	0.000
190	A	189	VAL	0	0.052	-0.003	28.204	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.863	-0.924	30.435	-0.084	-0.084	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.028	0.019	26.817	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.029	-0.014	26.105	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.913	0.958	27.083	0.080	0.080	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.795	0.898	26.848	0.132	0.132	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.071	0.030	23.001	0.004	0.004	0.000	0.000	0.000	0.000
197	A	196	ILE	0	0.020	0.012	23.725	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.814	0.915	26.538	0.083	0.083	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.001	0.012	26.429	0.005	0.005	0.000	0.000	0.000	0.000
200	A	199	PHE	0	0.023	0.009	21.539	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	200	THR	0	-0.021	-0.011	25.253	0.002	0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.005	0.020	27.240	0.004	0.004	0.000	0.000	0.000	0.000
203	A	202	PRO	0	-0.001	0.032	29.855	0.003	0.003	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.024	-0.013	33.585	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.855	0.914	27.464	0.069	0.069	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.863	0.904	31.413	0.057	0.057	0.000	0.000	0.000	0.000
207	A	206	ILE	0	-0.028	-0.028	25.193	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	PRO	0	0.050	0.030	23.862	0.003	0.003	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.709	-0.857	22.636	-0.087	-0.087	0.000	0.000	0.000	0.000
210	A	209	PRO	0	0.034	0.030	18.486	0.006	0.006	0.000	0.000	0.000	0.000
211	A	210	THR	0	0.064	0.015	19.239	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	ARG	1	0.777	0.883	21.186	0.087	0.087	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.010	-0.009	19.650	0.013	0.013	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.045	0.025	17.055	0.012	0.012	0.000	0.000	0.000	0.000
215	A	214	HIS	0	-0.049	-0.016	18.459	0.023	0.023	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.052	-0.021	21.567	0.013	0.013	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.028	-0.030	16.965	0.016	0.016	0.000	0.000	0.000	0.000
218	A	217	THR	0	-0.008	-0.039	19.027	0.013	0.013	0.000	0.000	0.000	0.000
219	A	218	GLN	0	0.010	-0.002	19.792	0.014	0.014	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.816	0.932	19.720	0.022	0.022	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.050	-0.031	16.467	0.015	0.015	0.000	0.000	0.000	0.000
222	A	221	NME	0	0.006	0.018	20.954	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )