FMO DATABASE

FMODB ID: 2N53R

Calculation Name: 2BDV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BDV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-23

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2646206.843987
FMO2-HF: Nuclear repulsion	2561997.418907
FMO2-HF: Total energy	-84209.42508
FMO2-MP2: Total energy	-84458.778254

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:2:CYS)

Summations of interaction energy for fragment #1(A:2:CYS)

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.
-34.068	-20.768	19.736	-13.108	-19.923	-0.092

Interaction energy analysis for fragmet #1(A:2:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.018

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	4	ARG	1	0.779	0.887	3.349	-4.606	-0.568	0.003	-2.110	-1.931	0.005
4	A	5	ILE	0	0.034	0.014	3.064	-0.247	0.238	1.465	-0.429	-1.521	-0.003
5	A	6	ALA	0	-0.021	-0.006	5.584	-0.396	-0.394	-0.001	-0.013	0.012	0.000
6	A	7	GLN	0	-0.025	-0.018	8.941	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.859	0.908	11.537	-0.134	-0.134	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.021	-0.017	14.464	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.011	0.027	16.530	0.041	0.041	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.024	0.002	17.435	0.014	0.014	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.882	-0.958	18.510	0.181	0.181	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.850	-0.935	18.094	0.135	0.135	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.084	-0.070	12.988	0.031	0.031	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.044	0.008	16.759	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.786	-0.846	19.610	0.078	0.078	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.009	-0.004	16.358	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.016	-0.010	16.315	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.032	-0.032	18.776	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.005	0.011	21.900	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.094	-0.044	24.423	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.051	0.009	25.674	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.791	0.886	25.284	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.017	0.009	21.466	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.022	-0.003	25.459	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.012	-0.008	22.933	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.913	-0.962	21.368	0.204	0.204	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.826	-0.914	19.258	0.367	0.367	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.025	0.027	21.447	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.028	0.017	19.322	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.010	0.010	20.095	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.025	0.032	16.390	0.043	0.043	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.854	0.908	13.110	-0.351	-0.351	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.071	0.034	11.602	0.084	0.084	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.040	0.025	10.486	0.064	0.064	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.006	0.020	8.329	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.013	0.015	7.536	0.495	0.495	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.005	-0.011	6.816	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.008	-0.005	9.376	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.034	-0.010	11.137	-0.099	-0.099	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.909	0.937	13.054	-0.370	-0.370	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.010	0.007	9.121	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.018	0.009	11.854	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.057	-0.038	11.403	0.131	0.131	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.004	0.004	13.505	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.025	-0.028	15.467	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.967	0.987	18.015	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.060	-0.025	17.111	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.066	-0.041	21.369	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.892	-0.951	24.764	0.136	0.136	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.044	-0.029	25.048	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.028	0.038	25.701	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.912	-0.957	22.259	0.161	0.161	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.020	-0.012	20.876	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.017	0.000	16.560	0.034	0.034	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.010	0.010	17.468	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.816	0.894	14.676	-0.405	-0.405	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.002	0.008	14.325	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.011	-0.005	13.474	0.085	0.085	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.055	0.000	3.643	-0.572	0.063	0.054	-0.162	-0.527	0.000
60	A	61	GLY	0	0.009	-0.013	9.837	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.047	-0.016	10.657	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.890	0.923	12.793	-0.294	-0.294	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.048	-0.020	15.281	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.045	0.010	18.171	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.020	0.022	21.730	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.079	-0.047	19.099	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.034	0.029	19.273	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.017	-0.006	14.359	0.016	0.016	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.030	0.012	11.338	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.037	-0.014	10.016	0.105	0.105	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.089	0.042	5.228	-0.201	-0.061	-0.001	-0.021	-0.117	0.000
72	A	73	ASN	0	-0.011	0.003	2.497	0.766	2.057	0.820	-0.732	-1.378	-0.001
73	A	74	ALA	0	0.005	0.005	5.444	-0.149	-0.149	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.872	0.922	8.423	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.104	0.050	9.625	0.063	0.063	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.806	-0.897	11.454	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.016	-0.005	13.455	0.024	0.024	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.023	0.021	10.743	0.031	0.031	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.788	-0.859	15.087	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.786	0.877	17.537	0.130	0.130	0.000	0.000	0.000	0.000
81	A	82	HIS	0	0.016	0.014	18.599	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.010	0.005	17.833	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.039	-0.002	17.429	0.022	0.022	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.053	0.003	14.199	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.128	0.019	10.622	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.927	0.979	15.293	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.031	-0.021	18.363	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.053	-0.012	14.439	0.018	0.018	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.009	0.010	15.147	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.000	-0.008	17.257	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.037	0.009	20.209	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.026	0.008	16.901	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.803	0.902	14.687	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.011	0.001	11.509	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.030	0.023	11.550	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.030	-0.024	7.639	0.016	0.016	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.004	0.021	8.552	0.146	0.146	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.023	0.010	6.983	0.229	0.229	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.710	-0.809	8.926	0.134	0.134	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.012	-0.015	7.155	-0.191	-0.191	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.067	-0.046	2.515	-2.564	-0.741	2.006	-1.315	-2.513	-0.016
102	A	103	TYR	0	-0.051	-0.039	4.446	-0.449	-0.328	-0.001	-0.019	-0.101	0.000
103	A	104	GLU	-1	-0.745	-0.837	3.984	-4.165	-3.783	0.001	-0.080	-0.304	0.000
104	A	105	TRP	0	-0.022	-0.028	5.612	0.293	0.293	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.898	0.947	8.901	0.615	0.615	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.015	-0.021	11.422	0.099	0.099	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.013	-0.006	13.429	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.851	-0.921	16.906	-0.171	-0.171	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.039	-0.025	17.155	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.034	0.024	19.056	0.011	0.011	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.008	-0.020	18.428	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.912	0.950	16.836	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.038	0.052	14.657	0.012	0.012	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.010	0.011	15.875	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.860	0.927	8.679	0.643	0.643	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.006	0.000	13.765	0.074	0.074	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.006	0.007	10.400	-0.135	-0.135	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.044	0.013	9.494	0.097	0.097	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.023	-0.017	8.612	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.013	-0.010	5.967	0.114	0.114	0.000	0.000	0.000	0.000
121	A	122	HIS	1	0.876	0.924	7.717	0.348	0.348	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.093	0.049	9.901	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.914	-0.940	12.480	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.018	-0.014	14.252	0.031	0.031	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.038	-0.011	12.389	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.024	-0.004	7.397	-0.091	-0.091	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.031	0.005	10.509	0.164	0.164	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.020	-0.012	4.401	-0.317	0.217	0.041	-0.170	-0.406	-0.001
129	A	130	ALA	0	0.082	0.055	8.197	0.030	0.030	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.004	-0.001	8.137	0.158	0.158	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.039	-0.010	9.741	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.056	0.020	11.535	0.082	0.082	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.016	0.019	14.001	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.032	-0.020	16.680	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.843	0.903	17.859	-0.270	-0.270	0.000	0.000	0.000	0.000
136	A	137	ARG	1	1.058	1.024	21.942	-0.146	-0.146	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.046	-0.020	24.943	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.025	0.006	22.201	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.885	-0.932	23.200	0.234	0.234	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.017	-0.018	18.665	0.026	0.026	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.751	-0.861	19.022	0.328	0.328	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.769	-0.894	15.650	0.376	0.376	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.056	-0.006	16.058	0.023	0.023	0.000	0.000	0.000	0.000
144	A	145	HIS	1	0.777	0.861	17.575	-0.308	-0.308	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.056	0.040	13.574	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.030	-0.033	7.648	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.017	-0.008	7.336	0.116	0.116	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.003	-0.002	3.311	-1.110	-0.274	0.143	-0.202	-0.776	0.000
149	A	150	VAL	0	0.007	-0.004	5.196	-0.233	-0.231	-0.001	-0.003	0.002	0.000
150	A	151	THR	0	-0.003	0.000	2.951	-0.552	0.200	0.211	-0.247	-0.715	0.000
151	A	152	ASN	0	-0.007	-0.017	5.729	0.595	0.595	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.784	-0.905	7.071	-0.543	-0.543	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.014	0.013	8.035	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.006	-0.001	9.774	0.089	0.089	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.028	0.026	7.362	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.012	-0.006	5.332	-0.629	-0.629	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.046	-0.018	6.200	0.634	0.634	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.032	-0.016	8.323	0.395	0.395	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.844	-0.932	6.852	-0.799	-0.799	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.037	0.017	7.474	-0.404	-0.404	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.053	-0.014	8.363	0.138	0.138	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.860	-0.930	2.028	-8.854	-9.823	5.759	-2.436	-2.354	-0.033
163	A	164	ARG	1	0.847	0.924	2.694	-1.505	-0.288	0.214	-0.488	-0.943	0.002
164	A	165	ARG	1	0.864	0.923	1.966	-10.225	-9.800	6.526	-3.619	-3.331	-0.044
165	A	166	PRO	0	-0.016	-0.006	2.435	-0.773	0.076	2.416	-0.791	-2.474	-0.001
166	A	167	VAL	0	0.000	-0.010	4.001	0.027	0.168	0.005	-0.051	-0.094	0.000
167	A	168	ALA	0	0.006	0.010	7.753	0.350	0.350	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.008	0.009	9.612	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.038	0.018	13.288	0.038	0.038	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.060	0.022	16.304	0.028	0.028	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.851	-0.919	18.060	0.027	0.027	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.018	0.000	17.208	0.008	0.008	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.013	0.005	15.168	0.019	0.019	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.831	0.893	16.541	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.795	-0.863	19.841	0.022	0.022	0.000	0.000	0.000	0.000
176	A	177	TRP	0	-0.043	-0.029	12.636	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.023	0.004	17.206	0.016	0.016	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.815	-0.890	18.628	0.106	0.106	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.024	-0.013	22.354	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.019	0.000	23.543	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.057	-0.030	21.519	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.031	0.020	23.037	0.010	0.010	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.041	0.008	20.241	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.034	-0.018	20.651	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.834	0.873	21.973	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.012	0.005	17.653	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.831	0.897	17.078	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.910	-0.934	17.131	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.001	0.004	15.626	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.014	0.003	11.835	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.776	0.864	12.617	0.082	0.082	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.041	-0.014	14.775	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.018	-0.011	11.538	0.032	0.032	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.017	-0.017	11.595	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.012	0.017	11.835	-0.131	-0.131	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.805	-0.922	11.904	-0.835	-0.835	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.032	-0.016	12.914	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.035	0.000	13.491	0.059	0.059	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.043	-0.033	8.814	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.013	0.021	12.343	0.019	0.019	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.004	-0.023	10.672	-0.091	-0.091	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.026	-0.005	12.510	0.047	0.047	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.004	0.010	13.045	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.030	-0.026	12.343	0.049	0.049	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.971	0.964	14.915	0.128	0.128	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.007	0.024	15.966	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.856	-0.922	16.576	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.000	-0.016	11.201	0.035	0.035	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.043	0.017	12.087	0.083	0.083	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.022	0.027	13.112	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.008	-0.016	10.098	-0.099	-0.099	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.833	0.926	2.849	1.136	1.732	0.076	-0.220	-0.452	0.000
213	A	214	TYR	0	-0.014	-0.016	7.059	0.221	0.221	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.017	-0.002	9.474	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.008	0.009	11.488	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.040	-0.013	13.251	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.926	-0.950	16.030	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:CYS)