FMO DATABASE

FMODB ID: 6YRVZ

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	OptAll
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	-2646010.560796
FMO2-HF: Nuclear repulsion	2561800.571649
FMO2-HF: Total energy	-84209.989147
FMO2-MP2: Total energy	-84459.29126

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.
-34.235	-28.973	31.162	-15.841	-20.582	-0.105

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	0.765	0.860	3.597	-4.518	-1.163	0.039	-1.856	-1.538	0.005
4	A	5	ILE	0	0.018	0.011	3.455	-0.634	0.307	0.346	-0.299	-0.989	-0.002
5	A	6	ALA	0	-0.004	0.004	5.861	-0.327	-0.323	-0.001	-0.004	0.001	0.000
6	A	7	GLN	0	-0.030	-0.020	9.171	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.829	0.902	12.077	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.006	-0.008	14.760	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.009	0.012	16.800	0.036	0.036	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.026	-0.021	17.798	0.016	0.016	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.854	-0.948	18.882	0.155	0.155	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.838	-0.914	18.184	0.097	0.097	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.064	-0.068	13.362	0.019	0.019	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.029	0.011	16.892	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.780	-0.841	19.901	0.054	0.054	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.004	-0.002	16.433	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.014	-0.012	16.320	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.019	-0.023	18.818	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.036	0.025	22.175	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.083	-0.045	24.707	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.003	0.009	25.431	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.805	0.867	25.097	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.007	-0.003	21.788	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.024	-0.006	25.878	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.002	-0.002	22.947	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.910	-0.955	21.346	0.183	0.183	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.798	-0.891	19.141	0.340	0.340	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.032	0.017	21.364	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.004	0.011	19.040	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.003	0.014	20.344	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.022	0.021	16.761	0.042	0.042	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.843	0.900	13.533	-0.307	-0.307	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.067	0.032	11.326	0.087	0.087	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.050	0.032	10.275	0.052	0.052	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.003	0.023	8.708	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.028	0.013	7.867	0.425	0.425	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.016	0.004	7.296	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.020	-0.001	9.854	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.038	-0.025	11.246	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.889	0.929	13.254	-0.359	-0.359	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.015	0.004	9.281	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.007	0.011	12.071	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.060	-0.043	11.549	0.128	0.128	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.006	0.003	13.629	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.008	-0.020	15.519	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.944	0.969	18.088	-0.137	-0.137	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.063	-0.024	17.319	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.038	-0.025	21.579	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.838	-0.913	25.003	0.130	0.130	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.016	-0.010	25.515	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.041	0.041	25.970	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.904	-0.956	22.593	0.139	0.139	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.006	0.002	21.231	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.015	0.000	16.805	0.031	0.031	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.006	0.002	17.432	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.817	0.888	14.642	-0.388	-0.388	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.011	0.018	14.609	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.006	-0.006	13.870	0.076	0.076	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.054	-0.014	4.031	-0.434	0.113	0.047	-0.138	-0.456	0.000
60	A	61	GLY	0	0.002	-0.019	10.140	0.015	0.015	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.034	-0.001	10.980	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.861	0.914	13.144	-0.303	-0.303	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.031	-0.016	15.295	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.032	0.000	18.217	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.024	0.029	21.609	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.069	-0.047	19.229	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.025	0.031	19.454	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.026	-0.016	14.623	0.019	0.019	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.031	0.003	11.520	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.030	-0.010	10.174	0.123	0.123	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.074	0.035	5.661	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.030	-0.009	2.650	1.630	2.727	0.280	-0.490	-0.886	-0.002
73	A	74	ALA	0	0.012	0.011	5.762	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.882	0.936	8.032	-0.177	-0.177	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.079	0.034	9.248	0.066	0.066	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.781	-0.880	11.120	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.030	-0.019	13.075	0.032	0.032	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.020	0.019	10.419	0.031	0.031	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.796	-0.869	14.776	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.810	0.878	17.191	0.116	0.116	0.000	0.000	0.000	0.000
81	A	82	HIS	0	0.019	0.022	18.378	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.024	0.018	17.809	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.022	-0.006	17.597	0.017	0.017	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.033	0.006	14.331	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.089	0.007	10.851	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.961	0.992	15.370	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.042	-0.018	18.689	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.068	-0.019	14.787	0.021	0.021	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.010	0.009	15.345	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.003	0.001	17.374	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.025	0.011	20.155	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.031	0.006	17.371	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.784	0.891	14.935	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.013	-0.005	11.377	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.020	0.023	11.731	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.021	-0.016	7.774	0.033	0.033	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.010	0.027	8.842	0.107	0.107	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.008	0.005	7.377	0.196	0.196	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.712	-0.809	9.277	0.071	0.071	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.007	0.011	7.151	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.062	-0.049	2.194	-2.361	-1.224	3.575	-1.725	-2.987	-0.017
102	A	103	TYR	0	-0.042	-0.034	3.999	-0.301	-0.117	0.000	-0.041	-0.143	0.000
103	A	104	GLU	-1	-0.754	-0.844	3.730	-4.638	-4.096	0.006	-0.153	-0.395	-0.001
104	A	105	TRP	0	-0.001	-0.009	5.583	0.343	0.343	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.896	0.962	8.735	0.733	0.733	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.001	-0.010	11.035	0.107	0.107	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.021	-0.011	13.369	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.810	-0.905	17.047	-0.140	-0.140	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.074	-0.044	17.314	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.056	0.034	18.509	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.029	-0.014	18.290	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.910	0.942	16.717	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.020	0.043	14.818	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.022	0.007	15.747	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.863	0.918	8.698	0.508	0.508	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.019	0.001	13.665	0.073	0.073	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.001	0.012	10.233	-0.136	-0.136	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.023	-0.003	9.398	0.083	0.083	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.045	-0.036	8.234	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.015	-0.012	5.671	0.128	0.128	0.000	0.000	0.000	0.000
121	A	122	HIS	1	0.868	0.929	7.471	0.388	0.388	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.106	0.049	9.887	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.941	-0.961	12.314	-0.208	-0.208	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.010	0.004	14.496	0.033	0.033	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.026	-0.007	12.564	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.024	-0.001	7.566	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.050	0.007	10.833	0.139	0.139	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.020	-0.007	4.848	0.221	0.221	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.072	0.040	8.324	0.042	0.042	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.001	-0.002	8.163	0.169	0.169	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.043	-0.013	9.904	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.039	0.007	11.754	0.096	0.096	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.017	0.019	14.428	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.027	-0.011	17.187	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.856	0.907	18.292	-0.258	-0.258	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.898	0.938	22.446	-0.140	-0.140	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.011	0.005	25.445	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.046	-0.004	22.678	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.881	-0.925	23.369	0.237	0.237	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.013	-0.016	18.818	0.023	0.023	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.718	-0.846	19.238	0.339	0.339	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.730	-0.879	15.690	0.382	0.382	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.052	-0.005	16.204	0.032	0.032	0.000	0.000	0.000	0.000
144	A	145	HIS	1	0.781	0.862	18.209	-0.309	-0.309	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.045	0.027	14.112	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.040	-0.032	7.934	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.003	0.000	7.782	0.117	0.117	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.007	0.009	3.369	-1.216	-0.373	0.284	-0.219	-0.908	0.000
149	A	150	VAL	0	0.006	-0.004	5.352	-0.225	-0.225	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.016	-0.017	2.750	-0.714	0.057	0.503	-0.346	-0.928	0.000
151	A	152	ASN	0	0.015	-0.002	5.630	0.670	0.670	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.771	-0.892	6.591	-0.335	-0.335	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.028	0.000	7.612	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.009	-0.001	9.389	0.111	0.111	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.039	0.032	7.282	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.019	-0.010	5.169	-0.800	-0.800	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.031	-0.008	6.073	0.648	0.648	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.034	-0.016	8.102	0.406	0.406	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.832	-0.926	6.958	-0.556	-0.556	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.044	0.023	7.195	-0.431	-0.431	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.067	-0.031	8.015	0.122	0.122	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.848	-0.926	1.801	-7.752	-13.817	12.109	-3.581	-2.462	-0.041
163	A	164	ARG	1	0.827	0.914	2.384	-2.479	-0.843	1.259	-1.085	-1.809	0.006
164	A	165	ARG	1	0.865	0.921	1.886	-10.553	-12.226	10.451	-4.768	-4.012	-0.054
165	A	166	PRO	0	-0.018	-0.005	2.335	-0.865	0.119	2.201	-0.751	-2.433	0.000
166	A	167	VAL	0	0.008	-0.007	4.014	0.044	0.179	0.005	-0.038	-0.102	0.000
167	A	168	ALA	0	-0.008	0.005	7.840	0.358	0.358	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.011	0.008	9.515	-0.127	-0.127	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.036	0.016	13.157	0.033	0.033	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.041	0.021	16.313	0.027	0.027	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.826	-0.901	17.831	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.015	0.002	17.390	0.008	0.008	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.011	-0.003	15.211	0.019	0.019	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.800	0.876	16.620	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.795	-0.858	20.089	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	TRP	0	-0.048	-0.032	12.829	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.032	-0.010	17.236	0.022	0.022	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.812	-0.883	18.691	0.092	0.092	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.033	-0.014	22.018	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.014	-0.003	23.444	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.037	-0.016	21.629	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.020	0.013	23.051	0.011	0.011	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.019	-0.009	20.363	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.020	-0.011	20.650	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.835	0.869	21.721	0.022	0.022	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.030	0.015	17.712	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.822	0.891	17.026	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.918	-0.938	17.425	-0.089	-0.089	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.000	0.002	15.837	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.041	-0.011	11.434	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.800	0.870	12.583	0.086	0.086	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.039	-0.007	14.681	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.001	-0.003	11.617	0.043	0.043	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.017	-0.011	11.579	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.009	0.015	11.600	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.810	-0.920	11.821	-0.901	-0.901	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.020	-0.018	12.854	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.036	0.001	13.745	0.069	0.069	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.039	-0.026	8.946	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.027	0.018	12.186	0.035	0.035	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.003	-0.016	10.426	-0.090	-0.090	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.017	-0.005	12.263	0.061	0.061	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.005	0.009	12.730	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.021	-0.019	12.366	0.051	0.051	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.932	0.953	14.714	0.162	0.162	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.037	0.022	15.971	0.008	0.008	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.863	-0.931	15.967	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.003	-0.004	11.364	0.038	0.038	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.045	0.031	12.126	0.073	0.073	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.005	0.001	12.946	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.009	-0.014	10.073	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.839	0.931	2.894	0.055	0.879	0.058	-0.347	-0.535	0.001
213	A	214	TYR	0	0.001	-0.001	7.328	0.207	0.207	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.032	-0.002	9.689	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.028	0.014	11.834	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.048	-0.016	13.454	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.930	-0.955	16.098	0.112	0.112	0.000	0.000	0.000	0.000

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