FMO DATABASE

FMODB ID: MV9MZ

Calculation Name: 3CS1-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-oxy cysteine

ligand 3-letter code: CSX

PDB ID: 3CS1

Chain ID: A

ChEMBL ID:

UniProt ID: P07749

Base Structure: X-ray

Registration Date: 2023-06-22

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2248521.48428
FMO2-HF: Nuclear repulsion	2170877.761145
FMO2-HF: Total energy	-77643.723135
FMO2-MP2: Total energy	-77870.604544

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:17:SER)

Summations of interaction energy for fragment #1(A:17:SER)

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.
-1.912	0.369	-0.007	-1.152	-1.122	0.001

Interaction energy analysis for fragmet #1(A:17:SER)

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 : -0.032

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	19	LYS	1	0.864	0.937	3.618	-4.774	-2.493	-0.007	-1.152	-1.122	0.001
4	A	20	ASP	-1	-0.703	-0.813	5.357	-0.920	-0.920	0.000	0.000	0.000	0.000
5	A	21	GLY	0	-0.014	0.001	8.084	0.387	0.387	0.000	0.000	0.000	0.000
6	A	22	LYS	1	0.750	0.890	8.752	0.011	0.011	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.861	0.905	12.397	-0.297	-0.297	0.000	0.000	0.000	0.000
8	A	24	ALA	0	0.093	0.046	14.896	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.768	0.865	18.500	-0.209	-0.209	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.787	-0.884	15.058	0.282	0.282	0.000	0.000	0.000	0.000
11	A	27	ARG	1	0.810	0.869	12.995	-0.447	-0.447	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.871	0.931	18.813	-0.151	-0.151	0.000	0.000	0.000	0.000
13	A	29	GLU	-1	-0.810	-0.889	22.105	0.115	0.115	0.000	0.000	0.000	0.000
14	A	30	ALA	0	0.031	0.023	19.653	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	31	TRP	0	0.043	0.016	21.664	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	32	GLU	-1	-0.849	-0.890	23.461	0.079	0.079	0.000	0.000	0.000	0.000
17	A	33	ARG	1	0.772	0.869	21.755	0.082	0.082	0.000	0.000	0.000	0.000
18	A	34	ILE	0	0.016	-0.010	20.685	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	35	ARG	1	0.828	0.911	24.973	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	36	GLN	0	-0.050	-0.024	27.527	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.038	-0.024	26.453	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	38	ILE	0	-0.009	0.009	23.442	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	39	PRO	0	-0.032	0.000	28.110	0.012	0.012	0.000	0.000	0.000	0.000
24	A	40	ARG	1	0.855	0.925	28.985	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	41	GLU	-1	-0.799	-0.903	31.305	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.924	0.972	34.875	0.015	0.015	0.000	0.000	0.000	0.000
27	A	43	THR	0	-0.014	-0.017	37.705	0.002	0.002	0.000	0.000	0.000	0.000
28	A	44	ALA	0	0.028	0.003	39.437	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.847	-0.916	37.708	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	46	ALA	0	0.054	0.032	35.255	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	47	LYS	1	0.866	0.945	35.775	0.044	0.044	0.000	0.000	0.000	0.000
32	A	48	GLN	0	-0.075	-0.040	37.438	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	49	ARG	1	0.796	0.874	32.308	0.036	0.036	0.000	0.000	0.000	0.000
34	A	50	ARG	1	0.789	0.864	32.208	0.048	0.048	0.000	0.000	0.000	0.000
35	A	51	ILE	0	0.003	0.005	33.414	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	52	GLU	-1	-0.913	-0.955	35.114	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.054	-0.010	27.938	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	54	PHE	0	0.051	0.023	30.144	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	55	LYS	1	0.995	0.983	30.988	0.090	0.090	0.000	0.000	0.000	0.000
40	A	56	LYS	1	0.834	0.925	29.103	0.113	0.113	0.000	0.000	0.000	0.000
41	A	57	PHE	0	-0.009	0.003	23.537	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.785	-0.877	27.840	-0.187	-0.187	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.830	0.881	24.883	0.282	0.282	0.000	0.000	0.000	0.000
44	A	60	ASN	0	-0.064	-0.032	28.742	0.009	0.009	0.000	0.000	0.000	0.000
45	A	61	GLU	-1	-0.996	-0.989	32.497	-0.120	-0.120	0.000	0.000	0.000	0.000
46	A	62	THR	0	-0.018	-0.002	32.199	0.007	0.007	0.000	0.000	0.000	0.000
47	A	63	GLY	0	-0.016	-0.029	33.492	0.009	0.009	0.000	0.000	0.000	0.000
48	A	64	LYS	1	0.750	0.880	31.447	0.149	0.149	0.000	0.000	0.000	0.000
49	A	65	LEU	0	0.012	0.029	26.537	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	66	CSO	0	0.049	-0.003	24.429	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	67	TYR	0	-0.068	-0.041	15.039	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.871	-0.950	18.889	-0.539	-0.539	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.811	-0.880	20.555	-0.265	-0.265	0.000	0.000	0.000	0.000
54	A	70	VAL	0	-0.029	-0.019	21.636	0.018	0.018	0.000	0.000	0.000	0.000
55	A	71	TYR	0	-0.026	-0.013	13.085	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	72	SER	0	0.011	-0.001	18.820	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	73	GLY	0	0.054	0.028	20.652	0.016	0.016	0.000	0.000	0.000	0.000
58	A	74	CYS	0	-0.049	-0.037	18.969	0.044	0.044	0.000	0.000	0.000	0.000
59	A	75	LEU	0	0.007	0.015	15.520	0.023	0.023	0.000	0.000	0.000	0.000
60	A	76	GLU	-1	-0.839	-0.919	19.045	-0.261	-0.261	0.000	0.000	0.000	0.000
61	A	77	VAL	0	-0.063	-0.018	22.342	0.033	0.033	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.008	-0.004	22.070	0.023	0.023	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.882	0.953	20.149	0.238	0.238	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.016	0.008	17.541	0.031	0.031	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.849	-0.926	14.722	-0.263	-0.263	0.000	0.000	0.000	0.000
66	A	82	GLU	-1	-0.846	-0.898	15.180	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	83	PHE	0	-0.011	-0.001	16.563	0.059	0.059	0.000	0.000	0.000	0.000
68	A	84	THR	0	-0.026	-0.038	11.989	0.027	0.027	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.058	-0.063	8.541	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	86	ARG	1	0.802	0.871	7.920	-0.293	-0.293	0.000	0.000	0.000	0.000
71	A	87	VAL	0	0.078	0.036	10.467	0.026	0.026	0.000	0.000	0.000	0.000
72	A	88	ARG	1	0.879	0.941	6.464	2.326	2.326	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.880	-0.909	10.962	-0.300	-0.300	0.000	0.000	0.000	0.000
74	A	90	ILE	0	0.038	0.023	13.007	0.079	0.079	0.000	0.000	0.000	0.000
75	A	91	THR	0	0.010	-0.008	15.899	0.060	0.060	0.000	0.000	0.000	0.000
76	A	92	LYS	1	0.828	0.903	15.599	0.413	0.413	0.000	0.000	0.000	0.000
77	A	93	ARG	1	0.852	0.910	13.187	0.189	0.189	0.000	0.000	0.000	0.000
78	A	94	ALA	0	0.042	0.019	18.655	0.035	0.035	0.000	0.000	0.000	0.000
79	A	95	PHE	0	0.025	0.016	20.734	0.018	0.018	0.000	0.000	0.000	0.000
80	A	96	ASP	-1	-0.796	-0.856	20.087	-0.274	-0.274	0.000	0.000	0.000	0.000
81	A	97	LYS	1	0.792	0.907	22.921	0.070	0.070	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.034	-0.031	24.876	0.013	0.013	0.000	0.000	0.000	0.000
83	A	99	ARG	1	0.879	0.921	22.822	0.259	0.259	0.000	0.000	0.000	0.000
84	A	100	THR	0	-0.063	-0.032	26.212	0.012	0.012	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.058	-0.020	28.863	0.010	0.010	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.059	0.017	30.773	0.009	0.009	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.049	-0.023	32.200	0.008	0.008	0.000	0.000	0.000	0.000
88	A	104	LYS	1	0.846	0.910	32.405	0.048	0.048	0.000	0.000	0.000	0.000
89	A	105	LEU	0	-0.045	-0.026	34.442	0.006	0.006	0.000	0.000	0.000	0.000
90	A	106	GLU	-1	-0.890	-0.953	36.283	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	107	ASN	0	-0.120	-0.053	38.546	0.006	0.006	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.877	0.952	37.180	0.083	0.083	0.000	0.000	0.000	0.000
93	A	109	GLY	0	0.024	0.013	35.383	0.002	0.002	0.000	0.000	0.000	0.000
94	A	110	SER	0	-0.031	-0.032	29.870	0.003	0.003	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.893	-0.931	31.292	-0.144	-0.144	0.000	0.000	0.000	0.000
96	A	112	ASP	-1	-0.920	-0.971	26.525	-0.232	-0.232	0.000	0.000	0.000	0.000
97	A	113	PHE	0	-0.013	0.001	26.217	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	114	VAL	0	-0.046	-0.031	26.015	0.011	0.011	0.000	0.000	0.000	0.000
99	A	115	GLU	-1	-0.806	-0.896	29.036	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	116	PHE	0	-0.043	-0.042	31.499	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	LEU	0	-0.002	0.007	33.014	0.004	0.004	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.755	-0.902	28.484	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.007	0.009	26.837	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.785	0.872	28.540	0.084	0.084	0.000	0.000	0.000	0.000
105	A	121	LEU	0	-0.004	0.005	29.117	0.007	0.007	0.000	0.000	0.000	0.000
106	A	122	MET	0	-0.032	-0.012	24.331	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	123	LEU	0	-0.017	0.004	24.783	0.005	0.005	0.000	0.000	0.000	0.000
108	A	124	CYS	0	-0.003	0.004	26.248	0.010	0.010	0.000	0.000	0.000	0.000
109	A	125	TYR	0	0.041	0.026	20.249	0.009	0.009	0.000	0.000	0.000	0.000
110	A	126	ILE	0	-0.007	-0.013	20.565	0.011	0.011	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.050	-0.027	22.269	0.021	0.021	0.000	0.000	0.000	0.000
112	A	128	ASP	-1	-0.790	-0.894	24.525	0.019	0.019	0.000	0.000	0.000	0.000
113	A	129	PHE	0	0.058	0.025	15.913	0.017	0.017	0.000	0.000	0.000	0.000
114	A	130	PHE	0	-0.023	-0.014	17.769	0.027	0.027	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.808	-0.907	21.015	0.073	0.073	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.026	-0.009	22.232	0.025	0.025	0.000	0.000	0.000	0.000
117	A	133	THR	0	-0.061	-0.037	16.627	0.036	0.036	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.027	-0.021	19.583	0.042	0.042	0.000	0.000	0.000	0.000
119	A	135	MET	0	-0.021	0.002	21.575	0.020	0.020	0.000	0.000	0.000	0.000
120	A	136	PHE	0	0.005	-0.006	19.231	0.009	0.009	0.000	0.000	0.000	0.000
121	A	137	ASP	-1	-0.755	-0.868	17.462	0.422	0.422	0.000	0.000	0.000	0.000
122	A	138	GLU	-1	-0.905	-0.922	20.196	0.181	0.181	0.000	0.000	0.000	0.000
123	A	139	ILE	0	-0.093	-0.044	22.336	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.697	-0.826	16.375	0.708	0.708	0.000	0.000	0.000	0.000
125	A	141	ALA	0	-0.032	-0.020	20.067	0.007	0.007	0.000	0.000	0.000	0.000
126	A	142	SER	0	-0.115	-0.079	16.829	0.039	0.039	0.000	0.000	0.000	0.000
127	A	143	GLY	0	-0.032	-0.005	16.146	0.081	0.081	0.000	0.000	0.000	0.000
128	A	144	ASN	0	-0.043	-0.021	12.173	0.101	0.101	0.000	0.000	0.000	0.000
129	A	145	MET	0	-0.038	-0.020	11.489	0.309	0.309	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.043	-0.010	12.156	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	147	VAL	0	0.000	0.007	15.410	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	148	ASP	-1	-0.734	-0.886	19.194	0.356	0.356	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.864	-0.909	21.199	0.198	0.198	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.868	-0.923	24.555	0.236	0.236	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.835	-0.917	20.526	0.448	0.448	0.000	0.000	0.000	0.000
136	A	152	PHE	0	0.019	0.006	22.056	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.768	0.860	24.421	-0.233	-0.233	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.778	0.870	24.635	-0.313	-0.313	0.000	0.000	0.000	0.000
139	A	155	ALA	0	0.004	0.011	24.663	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	156	VAL	0	-0.004	0.008	26.781	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	157	PRO	0	0.015	0.011	29.530	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.788	0.878	27.742	-0.178	-0.178	0.000	0.000	0.000	0.000
143	A	159	LEU	0	0.048	0.017	25.253	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	160	GLU	-1	-0.930	-0.962	29.433	0.080	0.080	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.049	-0.019	33.042	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	162	TRP	0	-0.075	-0.044	26.548	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	163	GLY	0	-0.014	-0.010	32.096	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	164	ALA	0	-0.042	-0.021	28.423	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.848	0.896	29.986	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	166	VAL	0	0.009	0.010	27.772	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	167	GLU	-1	-0.886	-0.928	30.731	0.075	0.075	0.000	0.000	0.000	0.000
152	A	168	ASP	-1	-0.836	-0.915	31.875	0.118	0.118	0.000	0.000	0.000	0.000
153	A	169	PRO	0	-0.010	-0.023	28.899	0.008	0.008	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.018	0.000	27.857	0.020	0.020	0.000	0.000	0.000	0.000
155	A	171	ALA	0	-0.020	-0.016	27.691	0.012	0.012	0.000	0.000	0.000	0.000
156	A	172	LEU	0	0.043	0.020	24.866	0.007	0.007	0.000	0.000	0.000	0.000
157	A	173	PHE	0	-0.026	0.000	21.627	0.006	0.006	0.000	0.000	0.000	0.000
158	A	174	LYS	1	0.942	0.960	22.569	-0.126	-0.126	0.000	0.000	0.000	0.000
159	A	175	GLU	-1	-0.998	-0.986	23.273	0.085	0.085	0.000	0.000	0.000	0.000
160	A	176	LEU	0	-0.010	-0.019	20.015	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.761	-0.847	17.956	0.456	0.456	0.000	0.000	0.000	0.000
162	A	178	LYS	1	0.762	0.860	16.457	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	179	ASN	0	-0.082	-0.040	14.137	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	180	GLY	0	-0.025	0.005	17.462	0.010	0.010	0.000	0.000	0.000	0.000
165	A	181	THR	0	-0.101	-0.077	14.369	0.033	0.033	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.007	0.008	17.700	0.029	0.029	0.000	0.000	0.000	0.000
167	A	183	SER	0	-0.060	-0.048	16.703	0.030	0.030	0.000	0.000	0.000	0.000
168	A	184	VAL	0	-0.021	0.018	17.596	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	185	THR	0	0.021	-0.002	12.440	0.025	0.025	0.000	0.000	0.000	0.000
170	A	186	PHE	0	0.057	0.010	14.418	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.816	-0.884	12.119	0.047	0.047	0.000	0.000	0.000	0.000
172	A	188	GLU	-1	-0.815	-0.892	15.258	0.052	0.052	0.000	0.000	0.000	0.000
173	A	189	PHE	0	0.033	0.017	17.600	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	190	ALA	0	0.039	0.028	18.457	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	191	ALA	0	-0.008	0.000	18.394	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	192	TRP	0	0.027	0.009	20.343	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	193	ALA	0	0.040	0.020	23.292	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	194	SER	0	0.013	-0.027	22.475	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.070	-0.030	24.108	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	196	VAL	0	0.012	0.014	25.823	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	197	LYS	1	0.848	0.929	27.898	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.014	-0.011	26.875	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.813	-0.891	29.699	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.033	0.006	32.080	0.000	0.000	0.000	0.000	0.000	0.000
185	A	201	ASP	-1	-0.846	-0.917	32.194	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	GLY	0	-0.035	-0.007	33.453	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	203	ASP	-1	-0.740	-0.848	33.450	-0.071	-0.071	0.000	0.000	0.000	0.000
188	A	204	PRO	0	0.005	0.008	32.746	0.006	0.006	0.000	0.000	0.000	0.000
189	A	205	ASP	-1	-0.764	-0.920	35.815	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	206	ASN	0	-0.038	0.002	38.393	0.003	0.003	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.008	0.001	40.607	0.005	0.005	0.000	0.000	0.000	0.000
192	A	208	PRO	0	0.002	0.011	42.438	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:17:SER)