FMO DATABASE

FMODB ID: VR781

Calculation Name: 3HD0-A-Xray372

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: 2023-06-20

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2806108.102905
FMO2-HF: Nuclear repulsion	2719406.600149
FMO2-HF: Total energy	-86701.502756
FMO2-MP2: Total energy	-86957.835015

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:1:MET)

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

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.
-38.44	-24.823	18.637	-9.976	-22.278	-0.091

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.037

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	3	TYR	0	-0.078	-0.030	3.240	-3.623	-1.300	0.044	-1.270	-1.096	-0.002
4	A	4	ARG	1	0.948	0.995	6.048	-0.050	-0.050	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.020	-0.036	9.655	-0.255	-0.255	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.062	-0.041	12.363	0.122	0.122	0.000	0.000	0.000	0.000
7	A	7	HIS	1	0.807	0.914	14.811	0.459	0.459	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.982	1.007	16.135	0.185	0.185	0.000	0.000	0.000	0.000
9	A	9	TRP	0	0.072	0.023	12.724	0.096	0.096	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.915	-0.938	18.186	-0.347	-0.347	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.054	-0.030	21.267	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.090	0.038	23.668	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.057	0.023	26.000	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.877	-0.946	26.908	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.893	-0.959	25.933	-0.118	-0.118	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.024	-0.005	22.768	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.003	-0.018	23.283	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.933	0.970	25.577	0.119	0.119	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.024	0.021	19.536	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.016	0.001	20.914	0.048	0.048	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.025	0.015	21.891	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.867	-0.932	22.271	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.044	-0.033	16.560	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.934	0.971	19.268	0.093	0.093	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.885	0.953	21.419	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.921	0.953	16.517	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.004	0.018	16.509	0.051	0.051	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.852	0.932	17.265	-0.216	-0.216	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.008	0.009	18.108	0.023	0.023	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.004	-0.017	18.258	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.032	0.027	18.954	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.002	-0.010	13.242	0.068	0.068	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.952	-0.989	18.312	0.293	0.293	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.024	0.027	18.667	0.057	0.057	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.896	-0.963	17.822	0.203	0.203	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.066	-0.019	12.396	0.055	0.055	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.891	-0.943	11.016	0.543	0.543	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.019	-0.020	7.303	-0.343	-0.343	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.002	0.004	9.787	0.178	0.178	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.017	0.008	7.378	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.041	-0.020	9.505	0.200	0.200	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.035	-0.020	9.681	-0.240	-0.240	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.808	-0.878	12.305	-0.537	-0.537	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.034	-0.005	12.198	-0.151	-0.151	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.011	0.004	15.892	0.132	0.132	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.031	-0.012	18.426	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.008	0.010	20.248	0.059	0.059	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.021	-0.020	23.292	0.051	0.051	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.898	0.950	25.081	0.369	0.369	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.899	-0.955	23.851	-0.380	-0.380	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.884	-0.916	20.125	-0.736	-0.736	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.018	-0.019	17.910	0.034	0.034	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.041	-0.026	15.178	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.024	0.009	11.109	0.071	0.071	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.020	0.010	12.172	-0.178	-0.178	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.012	0.000	6.260	0.140	0.140	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.044	-0.016	10.141	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.036	0.013	5.757	0.113	0.113	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.038	-0.020	9.060	0.064	0.064	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.877	-0.939	11.049	0.062	0.062	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.044	-0.004	13.153	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.051	0.008	15.715	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.040	-0.026	16.765	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.006	-0.023	16.066	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.899	0.964	14.462	0.157	0.157	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.016	0.000	13.042	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.053	-0.012	9.213	0.033	0.033	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.807	-0.917	5.754	-3.795	-3.795	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.023	-0.013	9.679	0.084	0.084	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.009	0.018	6.606	0.185	0.185	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.034	-0.040	9.819	0.234	0.234	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.843	-0.923	10.150	-1.727	-1.727	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.943	0.971	12.260	0.892	0.892	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.017	-0.002	14.636	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.889	-0.930	16.374	-0.457	-0.457	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.123	-0.069	17.747	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.036	0.021	20.367	0.050	0.050	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.020	0.010	21.209	0.045	0.045	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.086	0.036	22.973	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.034	-0.024	24.280	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.052	0.019	25.037	0.030	0.030	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.056	0.028	25.288	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.002	0.000	24.743	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.009	-0.026	22.676	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.020	0.026	20.678	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.035	0.015	16.455	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.047	-0.030	16.553	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.901	0.968	18.564	0.463	0.463	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.924	-0.968	15.951	-0.694	-0.694	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.003	-0.002	12.872	-0.153	-0.153	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.013	-0.009	11.512	-0.261	-0.261	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.017	0.040	11.313	-0.249	-0.249	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.063	0.021	7.041	-0.305	-0.305	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.046	-0.017	6.908	-0.494	-0.494	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.880	0.952	6.505	0.975	0.975	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.008	0.004	6.892	-0.410	-0.410	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.022	-0.040	2.633	-4.174	-1.436	2.384	-1.080	-4.042	-0.009
98	A	98	GLU	-1	-0.893	-0.963	2.355	-8.572	-6.674	2.163	-1.564	-2.497	-0.015
99	A	99	LYS	1	0.822	0.929	2.251	0.466	1.107	3.057	-1.684	-2.014	-0.023
100	A	100	LEU	0	-0.056	-0.015	2.179	0.221	1.611	1.961	-0.944	-2.407	0.000
101	A	101	ARG	1	0.936	0.961	2.266	-7.978	-4.617	2.758	-2.660	-3.459	-0.035
102	A	102	THR	0	-0.044	-0.010	3.005	-0.539	0.755	0.351	-0.597	-1.048	-0.006
103	A	103	LYS	1	0.965	0.974	2.468	-13.758	-12.312	5.748	-2.211	-4.983	0.000
104	A	104	PRO	0	-0.029	-0.020	3.239	0.560	-0.914	0.171	2.034	-0.732	-0.001
105	A	105	ASP	-1	-0.741	-0.865	6.197	2.359	2.359	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.038	-0.031	9.334	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.044	-0.023	6.574	-0.199	-0.199	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.022	-0.003	9.832	0.093	0.093	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.011	-0.018	9.428	-0.118	-0.118	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.897	-0.949	14.221	-0.385	-0.385	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.041	0.014	17.589	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.110	-0.068	19.330	0.075	0.075	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.040	0.013	18.152	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.010	0.019	19.228	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.008	-0.005	22.099	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.005	0.010	22.613	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.012	0.016	24.819	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.841	0.916	25.023	0.201	0.201	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.904	0.946	23.618	0.061	0.061	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.002	-0.020	18.214	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.017	0.000	19.560	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.022	0.003	14.386	0.032	0.032	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.054	0.030	13.854	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.024	0.033	13.689	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.004	0.006	14.337	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.002	0.020	10.228	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.061	0.041	9.720	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.072	-0.044	10.362	0.174	0.174	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.030	-0.017	8.887	0.180	0.180	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.002	-0.012	5.104	0.078	0.078	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.918	-0.946	5.855	1.586	1.586	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.005	0.007	5.702	0.458	0.458	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.001	0.008	8.861	-0.401	-0.401	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.020	-0.020	9.927	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.036	-0.028	12.436	0.046	0.046	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.005	0.005	14.906	-0.099	-0.099	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.026	-0.016	17.466	0.064	0.064	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.081	0.044	19.720	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.915	0.943	22.418	0.417	0.417	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.025	0.000	25.164	0.029	0.029	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.926	0.976	26.048	0.135	0.135	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.023	-0.002	22.481	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.039	-0.038	26.462	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.075	0.038	28.179	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.055	-0.032	30.426	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.084	0.025	31.979	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.989	0.998	34.106	0.057	0.057	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.005	0.008	34.080	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.023	0.035	32.137	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.859	-0.936	35.453	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.868	-0.919	36.060	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.998	1.000	36.222	0.039	0.039	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.914	0.947	30.930	0.082	0.082	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.050	-0.041	29.585	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.036	0.028	31.356	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.051	-0.039	29.788	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.013	0.003	31.055	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.000	0.000	28.723	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.079	-0.031	26.332	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.018	0.001	29.657	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.862	-0.924	29.869	-0.096	-0.096	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.013	0.000	31.865	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.919	-0.968	35.268	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.917	-0.944	30.571	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.010	-0.005	27.712	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.064	-0.038	26.126	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.041	0.003	24.690	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.066	-0.020	24.784	0.015	0.015	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.021	0.017	26.184	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.035	0.008	24.874	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.819	0.896	28.603	0.083	0.083	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.031	0.000	26.623	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.914	0.957	28.739	0.151	0.151	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.816	-0.894	31.236	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.010	-0.002	34.961	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.090	-0.039	31.545	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.022	0.017	31.213	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.001	0.008	29.572	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.026	-0.008	22.766	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.001	-0.007	24.685	0.029	0.029	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.039	0.027	20.461	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.004	-0.002	20.673	0.027	0.027	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.018	0.029	18.490	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.026	0.010	15.436	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.002	0.003	12.135	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.006	0.006	11.858	0.049	0.049	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.010	0.018	15.148	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.783	-0.889	17.795	0.124	0.124	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.058	-0.001	21.121	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.868	-0.926	23.462	0.030	0.030	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.028	0.019	19.717	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.022	-0.011	19.213	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.904	0.954	20.183	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.801	0.900	20.113	-0.223	-0.223	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.068	0.030	16.163	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.021	0.012	17.535	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.812	0.914	20.322	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.000	0.012	20.282	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.022	0.009	15.193	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.019	-0.011	19.723	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.004	0.020	22.318	0.024	0.024	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.004	0.031	24.951	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.028	-0.011	28.623	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.856	0.913	23.632	0.212	0.212	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.859	0.904	26.696	0.227	0.227	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.027	-0.028	20.779	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.053	0.032	18.737	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.711	-0.857	18.212	-0.346	-0.346	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.037	0.031	13.575	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.058	0.012	15.346	-0.076	-0.076	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.781	0.884	16.971	0.311	0.311	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.013	-0.010	16.396	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.051	0.028	14.183	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.053	-0.017	15.884	0.035	0.035	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.049	-0.021	19.224	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.030	-0.030	16.254	0.024	0.024	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.008	-0.038	17.395	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.013	-0.003	18.612	0.028	0.028	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.816	0.935	19.627	0.576	0.576	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.044	-0.014	16.479	0.018	0.018	0.000	0.000	0.000	0.000

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