FMO DATABASE

FMODB ID: 76ZVK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2646703.872142
FMO2-HF: Nuclear repulsion	2562495.458032
FMO2-HF: Total energy	-84208.41411
FMO2-MP2: Total energy	-84457.884381

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.
-35.129	-30.415	34.972	-17.771	-21.916	-0.109

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 : -0.019

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	0.773	0.875	3.344	-4.779	-0.602	-0.027	-2.258	-1.893	0.008
4	A	5	ILE	0	0.058	0.029	3.479	0.487	1.276	0.412	-0.219	-0.982	0.000
5	A	6	ALA	0	-0.029	-0.017	5.843	-0.624	-0.637	-0.001	-0.006	0.020	0.000
6	A	7	GLN	0	-0.028	-0.019	9.244	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.812	0.874	11.740	-0.355	-0.355	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.006	-0.025	14.678	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.011	0.026	16.738	0.040	0.040	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.016	-0.006	17.601	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.890	-0.962	18.678	0.240	0.240	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.868	-0.933	18.386	0.211	0.211	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.077	-0.067	12.931	0.041	0.041	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.040	0.003	16.819	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.892	-0.928	19.676	0.132	0.132	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.001	-0.003	16.377	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.015	-0.011	16.342	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.045	-0.024	18.743	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.013	0.013	21.931	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.095	-0.040	24.390	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.056	0.013	25.679	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.916	0.970	25.358	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.008	0.009	21.601	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.012	-0.001	25.610	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.018	-0.010	23.268	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.910	-0.960	21.757	0.244	0.244	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.815	-0.892	19.343	0.409	0.409	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.035	0.034	21.716	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.018	0.006	19.677	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.008	0.011	20.379	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.018	0.028	16.642	0.046	0.046	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.863	0.917	13.267	-0.422	-0.422	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.100	0.064	12.331	0.100	0.100	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.052	0.049	10.825	0.063	0.063	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.003	0.012	8.734	-0.123	-0.123	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.011	0.008	7.924	0.449	0.449	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.006	-0.015	6.538	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.007	0.002	9.093	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.022	-0.002	11.370	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.935	0.971	12.880	-0.380	-0.380	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.003	0.011	9.483	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.035	0.014	12.207	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.047	-0.023	11.897	0.135	0.135	0.000	0.000	0.000	0.000
44	A	45	MET	0	0.006	0.010	13.724	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.027	-0.026	15.560	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ARG	1	1.009	1.006	18.130	-0.191	-0.191	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.069	-0.034	16.869	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.048	-0.035	21.264	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.890	-0.943	24.639	0.143	0.143	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.045	-0.027	24.994	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.029	0.033	25.757	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.918	-0.955	22.360	0.195	0.195	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.023	-0.014	21.023	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.022	0.005	16.772	0.042	0.042	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.005	0.006	17.694	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.788	0.855	14.849	-0.452	-0.452	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.018	-0.001	14.044	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.006	-0.011	13.358	0.089	0.089	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.039	0.018	3.475	-0.335	0.106	0.008	-0.090	-0.358	0.000
60	A	61	GLY	0	0.014	-0.017	9.647	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.054	-0.018	10.451	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.946	0.973	12.653	-0.267	-0.267	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.078	-0.019	15.374	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.058	0.003	18.090	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.026	0.024	21.672	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.053	-0.038	18.997	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.023	0.025	19.103	0.008	0.008	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.016	-0.007	14.446	0.014	0.014	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.021	0.014	10.532	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.038	-0.016	9.970	0.085	0.085	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.090	0.041	5.044	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.047	-0.021	2.123	3.265	4.237	1.822	-0.989	-1.805	-0.001
73	A	74	ALA	0	0.005	0.001	5.485	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.909	0.957	8.531	0.270	0.270	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.106	0.054	9.402	0.091	0.091	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.814	-0.897	11.219	-0.188	-0.188	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.022	-0.005	13.377	0.027	0.027	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.005	0.007	10.984	0.043	0.043	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.837	-0.910	15.188	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.773	0.873	17.363	0.181	0.181	0.000	0.000	0.000	0.000
81	A	82	HIS	0	0.026	0.023	18.676	0.013	0.013	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.020	0.002	17.983	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.049	0.000	17.582	0.023	0.023	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.051	-0.005	14.293	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.142	0.029	10.561	0.016	0.016	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.924	0.976	15.350	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.038	-0.028	18.402	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.054	-0.011	14.578	0.021	0.021	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.002	0.014	15.418	0.014	0.014	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.014	-0.006	17.310	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.036	0.006	20.223	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.028	0.011	16.849	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.805	0.898	14.669	-0.113	-0.113	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.008	0.002	11.068	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.023	0.013	11.574	0.021	0.021	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.032	-0.019	7.635	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.010	0.015	8.625	0.226	0.226	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.035	0.013	7.153	0.222	0.222	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.727	-0.803	8.995	0.330	0.330	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.000	-0.011	7.363	-0.252	-0.252	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.074	-0.052	2.813	-2.106	-0.398	2.065	-1.214	-2.560	-0.014
102	A	103	TYR	0	-0.078	-0.070	4.733	-0.810	-0.695	-0.001	-0.021	-0.092	0.000
103	A	104	GLU	-1	-0.714	-0.800	3.997	-4.220	-3.858	0.001	-0.074	-0.290	0.000
104	A	105	TRP	0	-0.030	-0.023	5.404	0.410	0.410	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.961	0.988	8.868	0.530	0.530	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.031	-0.028	11.373	0.117	0.117	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.012	-0.006	13.407	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.846	-0.917	16.924	-0.214	-0.214	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.032	-0.023	17.152	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.035	0.025	19.057	0.014	0.014	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.008	-0.020	18.460	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.914	0.952	16.904	0.050	0.050	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.029	0.047	14.753	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.030	0.018	15.904	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.896	0.943	9.659	0.581	0.581	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.005	-0.005	13.744	0.083	0.083	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.012	0.006	10.419	-0.144	-0.144	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.048	0.018	9.513	0.120	0.120	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.003	0.000	8.710	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.002	0.001	5.970	0.042	0.042	0.000	0.000	0.000	0.000
121	A	122	HIS	1	0.862	0.911	7.810	0.270	0.270	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.083	0.044	9.952	-0.105	-0.105	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.898	-0.929	12.485	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.020	-0.015	14.346	0.014	0.014	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.036	-0.006	12.671	0.017	0.017	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.020	-0.009	7.408	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.023	0.006	10.469	0.163	0.163	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.019	-0.008	4.052	-0.343	0.250	0.075	-0.202	-0.466	-0.002
129	A	130	ALA	0	0.087	0.055	8.113	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.001	-0.003	8.164	0.177	0.177	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.034	-0.011	9.715	-0.136	-0.136	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.054	0.020	11.453	0.054	0.054	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.029	0.023	13.893	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.029	-0.016	16.542	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.843	0.908	17.727	-0.264	-0.264	0.000	0.000	0.000	0.000
136	A	137	ARG	1	1.055	1.018	21.798	-0.153	-0.153	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.054	-0.020	24.779	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.028	0.005	22.020	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.876	-0.933	22.855	0.216	0.216	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.050	-0.031	18.618	0.023	0.023	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.759	-0.879	18.748	0.295	0.295	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.842	-0.947	15.446	0.345	0.345	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.049	-0.005	15.886	0.017	0.017	0.000	0.000	0.000	0.000
144	A	145	HIS	1	0.767	0.860	17.404	-0.283	-0.283	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.056	0.042	13.377	0.016	0.016	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.049	-0.038	7.470	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.008	-0.001	7.210	0.083	0.083	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.021	-0.010	3.211	-0.948	-0.198	0.081	-0.175	-0.655	0.000
149	A	150	VAL	0	0.017	0.001	5.273	-0.304	-0.304	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.001	0.005	2.819	-0.364	0.374	0.231	-0.242	-0.728	0.000
151	A	152	ASN	0	0.000	-0.012	5.525	0.581	0.581	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.827	-0.947	6.986	-0.980	-0.980	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.013	0.016	8.007	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.020	-0.011	9.820	0.103	0.103	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.024	0.025	7.384	0.026	0.026	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.009	-0.005	5.395	-0.637	-0.637	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.063	-0.040	6.269	0.721	0.721	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.066	-0.037	8.230	0.417	0.417	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.883	-0.953	6.703	-1.373	-1.373	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.024	0.008	7.379	-0.468	-0.468	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.088	-0.040	8.324	0.195	0.195	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.864	-0.917	1.771	-13.141	-20.027	16.351	-5.831	-3.634	-0.061
163	A	164	ARG	1	0.838	0.914	2.659	-0.396	1.293	0.285	-0.840	-1.134	0.004
164	A	165	ARG	1	0.909	0.966	1.966	-10.367	-10.066	6.540	-3.560	-3.282	-0.041
165	A	166	PRO	0	-0.019	-0.012	2.150	0.273	-1.464	7.061	-1.794	-3.530	-0.004
166	A	167	VAL	0	0.008	-0.005	4.098	-0.277	-0.104	0.010	-0.055	-0.127	0.000
167	A	168	ALA	0	0.004	0.009	7.801	0.367	0.367	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.004	0.002	9.487	-0.167	-0.167	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.055	0.029	13.084	0.049	0.049	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.073	0.021	16.231	0.024	0.024	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.927	-0.966	17.910	0.076	0.076	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.018	0.003	17.121	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.019	0.003	15.121	0.015	0.015	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.882	0.920	16.424	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.800	-0.894	19.767	0.060	0.060	0.000	0.000	0.000	0.000
176	A	177	TRP	0	-0.045	-0.033	12.859	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.032	0.002	17.245	0.008	0.008	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.870	-0.927	18.612	0.127	0.127	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.037	-0.019	22.351	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.010	0.002	23.532	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.053	-0.014	21.407	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.030	0.018	23.093	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.050	0.005	20.083	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.039	-0.018	20.719	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.888	0.936	21.821	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.005	0.003	17.728	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.864	0.923	16.931	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.908	-0.942	17.001	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.013	-0.002	15.609	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.007	0.006	11.830	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.812	0.897	12.568	0.107	0.107	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.046	-0.016	14.742	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.019	-0.015	11.634	0.044	0.044	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.026	-0.024	11.339	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.015	0.016	11.640	-0.123	-0.123	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.861	-0.972	11.513	-0.745	-0.745	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.017	-0.008	12.519	0.019	0.019	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.033	0.002	13.249	0.053	0.053	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.049	-0.028	9.302	0.021	0.021	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.008	0.016	12.174	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.026	-0.016	10.511	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.035	-0.008	12.412	0.043	0.043	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.005	0.011	13.052	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.027	-0.023	12.351	0.057	0.057	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.974	0.958	14.920	0.088	0.088	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.005	0.024	16.002	0.039	0.039	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.846	-0.924	16.587	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.008	-0.005	11.430	0.038	0.038	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.040	0.019	12.099	0.080	0.080	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.025	0.021	13.134	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.004	-0.022	10.221	-0.112	-0.112	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.932	0.991	2.963	-0.233	0.309	0.059	-0.201	-0.400	0.002
213	A	214	TYR	0	-0.019	-0.024	7.138	0.215	0.215	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.025	-0.002	9.590	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.016	0.008	11.606	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.041	-0.011	13.314	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.919	-0.950	16.046	0.082	0.082	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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