FMO DATABASE

FMODB ID: JQ1V9

Calculation Name: 2O6S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O6S

Chain ID: A

ChEMBL ID:

UniProt ID: Q4G1L3

Base Structure: X-ray

Registration Date: 2023-09-24

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2343514.192268
FMO2-HF: Nuclear repulsion	2262882.308819
FMO2-HF: Total energy	-80631.883449
FMO2-MP2: Total energy	-80865.245344

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:24:CYS)

Summations of interaction energy for fragment #1(A:24: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.
-27.032	-18.161	21.297	-12.766	-17.406	0.028

Interaction energy analysis for fragmet #1(A:24:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.004

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	26	SER	0	0.040	0.017	3.640	-1.688	0.109	-0.001	-0.946	-0.850	0.004
4	A	27	ARG	1	0.885	0.927	6.098	2.413	2.413	0.000	0.000	0.000	0.000
5	A	28	CYS	0	-0.083	-0.027	3.397	-6.039	-2.732	0.240	-0.994	-2.553	-0.001
8	A	32	GLY	0	0.024	0.016	3.841	1.278	3.257	-0.023	-0.978	-0.978	0.002
9	A	33	THR	0	-0.034	-0.016	5.166	0.512	0.628	-0.002	-0.008	-0.106	0.000
10	A	34	THR	0	0.011	0.009	3.696	0.449	0.864	0.002	-0.102	-0.315	0.000
11	A	35	VAL	0	-0.015	-0.029	2.391	-5.453	-2.563	7.771	-4.323	-6.337	-0.018
12	A	36	GLU	-1	-0.808	-0.858	1.787	-13.714	-18.569	12.145	-3.926	-3.365	0.049
13	A	38	TYR	0	-0.001	-0.011	6.063	-1.785	-1.785	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.012	-0.010	8.837	-0.758	-0.758	0.000	0.000	0.000	0.000
15	A	40	GLN	0	-0.007	-0.004	5.866	0.253	0.253	0.000	0.000	0.000	0.000
16	A	41	GLY	0	0.002	0.005	11.453	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	42	ARG	1	0.821	0.909	7.827	-1.128	-1.128	0.000	0.000	0.000	0.000
18	A	43	THR	0	0.060	0.013	14.140	0.081	0.081	0.000	0.000	0.000	0.000
19	A	44	SER	0	-0.067	-0.038	14.647	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	45	VAL	0	0.047	0.023	10.512	0.083	0.083	0.000	0.000	0.000	0.000
21	A	46	PRO	0	-0.029	-0.008	7.083	-0.515	-0.515	0.000	0.000	0.000	0.000
22	A	47	THR	0	0.037	0.009	8.042	0.573	0.573	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.031	0.002	4.503	-0.430	-0.404	-0.002	-0.017	-0.008	0.000
24	A	49	ILE	0	-0.001	0.003	2.845	-0.625	1.300	0.360	-0.969	-1.317	-0.008
25	A	50	PRO	0	0.015	0.017	2.804	-3.277	-2.140	0.809	-0.496	-1.451	0.000
26	A	51	ALA	0	0.093	0.062	5.708	0.015	0.015	0.000	0.000	0.000	0.000
27	A	52	GLN	0	0.001	0.007	8.433	0.294	0.294	0.000	0.000	0.000	0.000
28	A	53	THR	0	-0.043	-0.040	6.214	0.370	0.504	-0.002	-0.007	-0.126	0.000
29	A	54	THR	0	0.011	0.014	8.019	-0.446	-0.446	0.000	0.000	0.000	0.000
30	A	55	TYR	0	-0.045	-0.017	6.604	-0.869	-0.869	0.000	0.000	0.000	0.000
31	A	56	LEU	0	0.021	0.007	6.748	1.927	1.927	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.825	-0.906	6.675	2.001	2.001	0.000	0.000	0.000	0.000
33	A	58	LEU	0	0.003	-0.011	7.156	1.027	1.027	0.000	0.000	0.000	0.000
34	A	59	GLU	-1	-0.729	-0.837	9.905	0.988	0.988	0.000	0.000	0.000	0.000
35	A	60	THR	0	-0.043	-0.013	11.776	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	61	ASN	0	-0.055	-0.028	10.209	-0.561	-0.561	0.000	0.000	0.000	0.000
37	A	62	SER	0	-0.065	-0.041	14.607	-0.266	-0.266	0.000	0.000	0.000	0.000
38	A	63	LEU	0	0.031	0.032	13.572	-0.131	-0.131	0.000	0.000	0.000	0.000
39	A	64	LYS	1	0.968	0.978	17.665	-0.671	-0.671	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.010	-0.001	20.628	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.029	0.010	16.588	0.101	0.101	0.000	0.000	0.000	0.000
42	A	67	PRO	0	0.030	0.012	17.133	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	68	ASN	0	0.004	-0.015	19.196	0.109	0.109	0.000	0.000	0.000	0.000
44	A	69	GLY	0	0.065	0.042	18.727	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	70	VAL	0	-0.069	-0.026	13.768	0.086	0.086	0.000	0.000	0.000	0.000
46	A	71	PHE	0	0.043	0.006	12.398	0.255	0.255	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.875	-0.957	14.140	1.522	1.522	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.929	-0.969	11.934	1.539	1.539	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.051	-0.022	8.810	0.254	0.254	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.045	0.012	12.351	0.050	0.050	0.000	0.000	0.000	0.000
51	A	76	SER	0	-0.054	-0.028	11.605	-0.403	-0.403	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.033	-0.009	10.099	0.012	0.012	0.000	0.000	0.000	0.000
53	A	78	THR	0	-0.004	-0.011	12.533	-0.429	-0.429	0.000	0.000	0.000	0.000
54	A	79	GLN	0	-0.017	0.002	11.728	-0.281	-0.281	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.002	0.006	11.674	0.632	0.632	0.000	0.000	0.000	0.000
56	A	81	TYR	0	-0.025	-0.020	10.656	-0.643	-0.643	0.000	0.000	0.000	0.000
57	A	82	LEU	0	0.014	-0.006	11.753	0.412	0.412	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.050	0.029	14.462	-0.253	-0.253	0.000	0.000	0.000	0.000
59	A	84	GLY	0	0.025	0.008	15.391	0.108	0.108	0.000	0.000	0.000	0.000
60	A	85	ASN	0	-0.081	-0.045	13.862	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.879	0.920	18.075	-0.598	-0.598	0.000	0.000	0.000	0.000
62	A	87	LEU	0	0.010	0.017	17.770	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	88	GLN	0	0.018	-0.003	21.763	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	89	SER	0	-0.035	-0.014	24.657	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.026	0.008	20.947	0.086	0.086	0.000	0.000	0.000	0.000
66	A	91	PRO	0	0.000	0.018	21.627	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	92	ASN	0	0.025	-0.020	24.357	0.062	0.062	0.000	0.000	0.000	0.000
68	A	93	GLY	0	-0.008	-0.011	24.544	0.002	0.002	0.000	0.000	0.000	0.000
69	A	94	VAL	0	-0.007	-0.008	18.965	0.052	0.052	0.000	0.000	0.000	0.000
70	A	95	PHE	0	0.101	0.042	17.881	0.154	0.154	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.004	0.010	20.059	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	97	LYS	1	0.925	0.994	17.892	-1.274	-1.274	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.003	0.010	15.088	0.030	0.030	0.000	0.000	0.000	0.000
74	A	99	THR	0	0.037	0.009	18.242	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.051	-0.025	16.720	-0.210	-0.210	0.000	0.000	0.000	0.000
76	A	101	LEU	0	-0.047	-0.004	15.310	0.013	0.013	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.085	-0.053	16.682	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	103	TYR	0	0.018	0.005	15.668	-0.200	-0.200	0.000	0.000	0.000	0.000
79	A	104	LEU	0	-0.001	-0.005	16.331	0.257	0.257	0.000	0.000	0.000	0.000
80	A	105	ASN	0	0.012	0.038	15.616	-0.356	-0.356	0.000	0.000	0.000	0.000
81	A	106	LEU	0	0.017	-0.009	16.689	0.164	0.164	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.050	-0.035	19.409	-0.131	-0.131	0.000	0.000	0.000	0.000
83	A	108	THR	0	-0.044	-0.027	19.632	0.054	0.054	0.000	0.000	0.000	0.000
84	A	109	ASN	0	-0.052	-0.023	18.130	0.043	0.043	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.007	-0.008	22.113	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	111	LEU	0	0.017	0.026	22.303	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	112	GLN	0	0.026	0.004	26.120	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	113	SER	0	-0.044	-0.017	29.050	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	114	LEU	0	0.028	0.006	25.439	0.057	0.057	0.000	0.000	0.000	0.000
90	A	115	PRO	0	0.008	0.007	26.588	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	116	ASN	0	0.041	0.007	29.494	0.034	0.034	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.031	0.026	29.905	0.012	0.012	0.000	0.000	0.000	0.000
93	A	118	VAL	0	-0.043	-0.020	24.086	0.047	0.047	0.000	0.000	0.000	0.000
94	A	119	PHE	0	0.062	0.017	22.555	0.092	0.092	0.000	0.000	0.000	0.000
95	A	120	ASP	-1	-0.851	-0.910	25.638	0.652	0.652	0.000	0.000	0.000	0.000
96	A	121	LYS	1	0.907	0.945	24.544	-0.894	-0.894	0.000	0.000	0.000	0.000
97	A	122	LEU	0	0.003	0.015	20.835	0.035	0.035	0.000	0.000	0.000	0.000
98	A	123	THR	0	0.008	-0.001	23.758	0.006	0.006	0.000	0.000	0.000	0.000
99	A	124	GLN	0	-0.054	-0.026	21.272	-0.138	-0.138	0.000	0.000	0.000	0.000
100	A	125	LEU	0	-0.011	0.012	20.032	0.013	0.013	0.000	0.000	0.000	0.000
101	A	126	LYS	1	0.828	0.897	21.299	-0.996	-0.996	0.000	0.000	0.000	0.000
102	A	127	GLU	-1	-0.847	-0.930	18.725	1.154	1.154	0.000	0.000	0.000	0.000
103	A	128	LEU	0	0.025	0.016	21.069	0.093	0.093	0.000	0.000	0.000	0.000
104	A	129	ALA	0	0.007	0.012	20.070	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	130	LEU	0	0.036	0.002	21.260	0.086	0.086	0.000	0.000	0.000	0.000
106	A	131	ASN	0	-0.021	-0.010	22.936	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	132	THR	0	-0.031	-0.026	23.722	0.067	0.067	0.000	0.000	0.000	0.000
108	A	133	ASN	0	-0.041	-0.015	22.800	0.043	0.043	0.000	0.000	0.000	0.000
109	A	134	GLN	0	0.019	0.004	26.424	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	135	LEU	0	-0.006	0.011	26.795	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	136	GLN	0	0.031	0.003	30.539	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	137	SER	0	-0.068	-0.030	33.342	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	138	LEU	0	0.005	-0.007	30.104	0.037	0.037	0.000	0.000	0.000	0.000
114	A	139	PRO	0	0.005	0.003	31.389	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	140	ASP	-1	-0.861	-0.941	34.264	0.406	0.406	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.017	0.011	35.249	0.017	0.017	0.000	0.000	0.000	0.000
117	A	142	VAL	0	-0.067	-0.024	29.000	0.030	0.030	0.000	0.000	0.000	0.000
118	A	143	PHE	0	0.051	0.006	27.411	0.055	0.055	0.000	0.000	0.000	0.000
119	A	144	ASP	-1	-0.846	-0.918	30.515	0.476	0.476	0.000	0.000	0.000	0.000
120	A	145	LYS	1	0.804	0.885	29.239	-0.614	-0.614	0.000	0.000	0.000	0.000
121	A	146	LEU	0	-0.003	0.009	25.471	0.030	0.030	0.000	0.000	0.000	0.000
122	A	147	THR	0	0.031	0.020	28.466	0.003	0.003	0.000	0.000	0.000	0.000
123	A	148	GLN	0	0.013	0.023	25.729	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.027	0.002	24.615	0.017	0.017	0.000	0.000	0.000	0.000
125	A	150	LYS	1	0.891	0.935	25.281	-0.596	-0.596	0.000	0.000	0.000	0.000
126	A	151	ASP	-1	-0.828	-0.882	23.705	0.604	0.604	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.051	0.036	24.895	0.062	0.062	0.000	0.000	0.000	0.000
128	A	153	ARG	1	0.808	0.868	23.035	-0.718	-0.718	0.000	0.000	0.000	0.000
129	A	154	LEU	0	0.071	0.023	25.934	0.040	0.040	0.000	0.000	0.000	0.000
130	A	155	TYR	0	-0.001	0.012	25.111	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	156	GLN	0	0.042	0.031	27.297	0.063	0.063	0.000	0.000	0.000	0.000
132	A	157	ASN	0	-0.018	0.003	27.234	0.041	0.041	0.000	0.000	0.000	0.000
133	A	158	GLN	0	-0.045	-0.038	30.840	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	159	LEU	0	0.016	0.027	31.473	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	160	LYS	1	0.848	0.912	35.274	-0.268	-0.268	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.034	-0.017	38.080	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.009	-0.007	34.911	0.022	0.022	0.000	0.000	0.000	0.000
138	A	163	PRO	0	0.036	0.027	36.094	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	164	ASP	-1	-0.823	-0.911	38.851	0.291	0.291	0.000	0.000	0.000	0.000
140	A	165	GLY	0	0.026	0.010	40.010	0.004	0.004	0.000	0.000	0.000	0.000
141	A	166	VAL	0	-0.067	-0.019	33.698	0.016	0.016	0.000	0.000	0.000	0.000
142	A	167	PHE	0	0.035	-0.007	31.925	0.035	0.035	0.000	0.000	0.000	0.000
143	A	168	ASP	-1	-0.851	-0.912	35.186	0.346	0.346	0.000	0.000	0.000	0.000
144	A	169	ARG	1	0.854	0.926	34.536	-0.448	-0.448	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.012	0.008	30.111	0.019	0.019	0.000	0.000	0.000	0.000
146	A	171	THR	0	-0.010	-0.023	32.721	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	172	SER	0	-0.044	-0.027	29.230	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.049	-0.010	29.130	0.009	0.009	0.000	0.000	0.000	0.000
149	A	174	GLN	0	-0.012	-0.005	29.184	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	175	TYR	0	-0.060	-0.032	26.345	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	176	ILE	0	0.027	0.018	28.847	0.039	0.039	0.000	0.000	0.000	0.000
152	A	177	TRP	0	-0.028	-0.009	26.532	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	178	LEU	0	0.040	0.004	30.213	0.022	0.022	0.000	0.000	0.000	0.000
154	A	179	HIS	0	-0.027	-0.022	29.974	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	180	ASP	-1	-0.860	-0.925	31.941	0.321	0.321	0.000	0.000	0.000	0.000
156	A	181	ASN	0	0.023	0.007	31.485	0.030	0.030	0.000	0.000	0.000	0.000
157	A	182	PRO	0	0.014	0.034	35.212	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	183	TRP	0	-0.009	-0.019	34.415	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.805	-0.891	40.080	0.205	0.205	0.000	0.000	0.000	0.000
160	A	185	CYS	0	-0.070	-0.033	40.466	0.015	0.015	0.000	0.000	0.000	0.000
161	A	186	THR	0	0.041	0.019	45.946	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	187	CYS	0	-0.065	-0.013	48.035	0.005	0.005	0.000	0.000	0.000	0.000
163	A	188	PRO	0	0.032	0.001	50.115	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.034	0.014	46.436	0.007	0.007	0.000	0.000	0.000	0.000
165	A	190	ILE	0	-0.006	0.003	42.084	0.013	0.013	0.000	0.000	0.000	0.000
166	A	191	ARG	1	0.830	0.885	44.144	-0.246	-0.246	0.000	0.000	0.000	0.000
167	A	192	TYR	0	-0.033	-0.017	38.192	0.002	0.002	0.000	0.000	0.000	0.000
168	A	193	LEU	0	0.043	0.023	37.172	0.003	0.003	0.000	0.000	0.000	0.000
169	A	194	SER	0	-0.015	-0.024	41.009	0.000	0.000	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.802	-0.896	43.881	0.230	0.230	0.000	0.000	0.000	0.000
171	A	196	TRP	0	-0.045	-0.009	34.584	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	197	ILE	0	0.015	-0.005	38.037	0.002	0.002	0.000	0.000	0.000	0.000
173	A	198	ASN	0	-0.068	-0.054	40.259	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	199	LYS	1	0.850	0.931	42.483	-0.253	-0.253	0.000	0.000	0.000	0.000
175	A	200	HIS	1	0.887	0.951	37.334	-0.319	-0.319	0.000	0.000	0.000	0.000
176	A	201	SER	0	0.054	0.036	37.772	0.016	0.016	0.000	0.000	0.000	0.000
177	A	202	GLY	0	0.014	-0.002	37.590	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	203	VAL	0	-0.001	0.003	32.800	0.004	0.004	0.000	0.000	0.000	0.000
179	A	204	VAL	0	0.003	0.005	32.776	0.024	0.024	0.000	0.000	0.000	0.000
180	A	205	ARG	1	0.865	0.945	30.124	-0.354	-0.354	0.000	0.000	0.000	0.000
181	A	206	ASN	0	0.052	0.009	32.295	0.018	0.018	0.000	0.000	0.000	0.000
182	A	207	SER	0	0.047	0.015	28.985	0.014	0.014	0.000	0.000	0.000	0.000
183	A	208	ALA	0	-0.002	0.013	28.671	0.005	0.005	0.000	0.000	0.000	0.000
184	A	209	GLY	0	0.017	0.017	29.173	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	210	SER	0	-0.016	-0.003	29.830	0.004	0.004	0.000	0.000	0.000	0.000
186	A	211	VAL	0	0.007	-0.002	33.518	0.019	0.019	0.000	0.000	0.000	0.000
187	A	212	ALA	0	-0.012	-0.011	35.255	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	213	PRO	0	0.053	0.039	37.017	0.012	0.012	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.813	-0.883	38.969	0.202	0.202	0.000	0.000	0.000	0.000
190	A	215	SER	0	-0.050	-0.034	35.624	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	216	ALA	0	0.041	0.036	36.915	0.004	0.004	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.875	0.933	37.938	-0.215	-0.215	0.000	0.000	0.000	0.000
193	A	219	SER	0	0.014	-0.019	41.467	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	220	GLY	0	0.017	0.019	42.497	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	221	SER	0	-0.023	-0.008	45.393	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	222	GLY	0	0.030	0.031	43.283	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	223	LYS	1	0.917	0.953	43.828	-0.160	-0.160	0.000	0.000	0.000	0.000
198	A	224	PRO	0	0.005	0.013	42.533	0.011	0.011	0.000	0.000	0.000	0.000
199	A	225	VAL	0	0.057	0.033	40.255	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	226	ARG	1	0.804	0.878	42.117	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	227	SER	0	-0.058	-0.040	44.191	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	228	ILE	0	-0.015	-0.020	46.717	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	229	ILE	0	0.025	0.025	48.410	0.010	0.010	0.000	0.000	0.000	0.000
204	A	231	PRO	0	0.027	0.027	52.068	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:CYS)