FMO DATABASE

FMODB ID: LZ7L9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2240164.199975
FMO2-HF: Nuclear repulsion	2162523.283293
FMO2-HF: Total energy	-77640.916682
FMO2-MP2: Total energy	-77867.935244

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.
-4.726	-1.78	0.123	-1.447	-1.622	0.007

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 : -0.029 / q_NPA : -0.036

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	0.913	0.946	3.336	-7.065	-4.138	0.124	-1.443	-1.608	0.007
4	A	20	ASP	-1	-0.768	-0.879	5.344	-0.723	-0.704	-0.001	-0.004	-0.014	0.000
5	A	21	GLY	0	-0.009	-0.001	8.216	0.363	0.363	0.000	0.000	0.000	0.000
6	A	22	LYS	1	0.861	0.960	8.874	-0.201	-0.201	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.918	0.979	12.585	-0.534	-0.534	0.000	0.000	0.000	0.000
8	A	24	ALA	0	0.097	0.033	14.863	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.892	0.938	18.369	-0.325	-0.325	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.798	-0.899	15.158	0.386	0.386	0.000	0.000	0.000	0.000
11	A	27	ARG	1	0.792	0.864	13.416	-0.572	-0.572	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.934	0.963	18.831	-0.227	-0.227	0.000	0.000	0.000	0.000
13	A	29	GLU	-1	-0.916	-0.971	21.779	0.173	0.173	0.000	0.000	0.000	0.000
14	A	30	ALA	0	0.062	0.044	19.703	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	31	TRP	0	0.029	0.002	21.730	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	32	GLU	-1	-1.038	-1.014	23.663	0.101	0.101	0.000	0.000	0.000	0.000
17	A	33	ARG	1	0.815	0.888	21.566	0.001	0.001	0.000	0.000	0.000	0.000
18	A	34	ILE	0	0.015	0.000	20.711	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	35	ARG	1	0.887	0.955	25.107	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	36	GLN	0	-0.028	-0.011	27.621	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.021	-0.007	26.741	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	38	ILE	0	-0.021	-0.004	23.952	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	39	PRO	0	-0.019	0.005	28.524	0.010	0.010	0.000	0.000	0.000	0.000
24	A	40	ARG	1	1.009	1.012	29.981	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	41	GLU	-1	-0.914	-0.960	31.878	0.005	0.005	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.977	1.003	35.441	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	43	THR	0	-0.017	-0.019	38.421	0.002	0.002	0.000	0.000	0.000	0.000
28	A	44	ALA	0	0.018	-0.007	39.976	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.921	-0.969	38.767	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	46	ALA	0	0.045	0.023	35.526	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	47	LYS	1	0.953	0.992	36.217	0.026	0.026	0.000	0.000	0.000	0.000
32	A	48	GLN	0	-0.017	-0.004	37.962	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	49	ARG	1	0.860	0.922	31.853	0.013	0.013	0.000	0.000	0.000	0.000
34	A	50	ARG	1	0.785	0.866	32.681	0.028	0.028	0.000	0.000	0.000	0.000
35	A	51	ILE	0	0.034	0.034	33.744	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	52	GLU	-1	-0.982	-0.999	35.108	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.035	-0.032	28.884	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	54	PHE	0	0.018	0.012	30.596	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	55	LYS	1	0.980	0.979	31.759	0.066	0.066	0.000	0.000	0.000	0.000
40	A	56	LYS	1	0.873	0.951	29.656	0.079	0.079	0.000	0.000	0.000	0.000
41	A	57	PHE	0	-0.038	-0.010	24.009	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.805	-0.886	28.337	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.951	0.975	25.886	0.214	0.214	0.000	0.000	0.000	0.000
44	A	60	ASN	0	-0.037	-0.024	29.703	0.012	0.012	0.000	0.000	0.000	0.000
45	A	61	GLU	-1	-0.981	-0.972	32.739	-0.106	-0.106	0.000	0.000	0.000	0.000
46	A	62	THR	0	-0.038	-0.007	32.167	0.007	0.007	0.000	0.000	0.000	0.000
47	A	63	GLY	0	-0.035	-0.038	34.171	0.006	0.006	0.000	0.000	0.000	0.000
48	A	64	LYS	1	0.836	0.922	31.489	0.134	0.134	0.000	0.000	0.000	0.000
49	A	65	LEU	0	-0.002	0.012	26.824	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	66	CSO	0	0.025	0.007	24.782	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	67	TYR	0	-0.048	-0.034	16.110	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.899	-0.968	19.931	-0.424	-0.424	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.822	-0.912	20.982	-0.224	-0.224	0.000	0.000	0.000	0.000
54	A	70	VAL	0	0.010	0.001	21.550	0.014	0.014	0.000	0.000	0.000	0.000
55	A	71	TYR	0	-0.009	-0.010	13.962	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	72	SER	0	0.033	0.020	19.306	0.001	0.001	0.000	0.000	0.000	0.000
57	A	73	GLY	0	0.008	0.017	21.083	0.019	0.019	0.000	0.000	0.000	0.000
58	A	74	CYS	0	-0.038	-0.026	19.701	0.037	0.037	0.000	0.000	0.000	0.000
59	A	75	LEU	0	0.002	-0.005	15.774	0.032	0.032	0.000	0.000	0.000	0.000
60	A	76	GLU	-1	-0.943	-0.974	19.362	-0.231	-0.231	0.000	0.000	0.000	0.000
61	A	77	VAL	0	-0.100	-0.056	22.489	0.029	0.029	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.030	-0.020	22.591	0.021	0.021	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.910	0.989	20.448	0.150	0.150	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.019	-0.004	18.065	0.033	0.033	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.878	-0.947	14.829	-0.154	-0.154	0.000	0.000	0.000	0.000
66	A	82	GLU	-1	-0.877	-0.910	15.114	0.088	0.088	0.000	0.000	0.000	0.000
67	A	83	PHE	0	-0.059	-0.029	16.619	0.066	0.066	0.000	0.000	0.000	0.000
68	A	84	THR	0	0.021	-0.011	12.173	0.022	0.022	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.002	0.009	7.788	0.046	0.046	0.000	0.000	0.000	0.000
70	A	86	ARG	1	0.786	0.858	7.996	-0.347	-0.347	0.000	0.000	0.000	0.000
71	A	87	VAL	0	0.087	0.046	10.766	0.044	0.044	0.000	0.000	0.000	0.000
72	A	88	ARG	1	0.986	1.005	6.681	1.842	1.842	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.886	-0.936	11.438	-0.231	-0.231	0.000	0.000	0.000	0.000
74	A	90	ILE	0	0.039	0.037	13.513	0.054	0.054	0.000	0.000	0.000	0.000
75	A	91	THR	0	0.003	-0.001	16.301	0.042	0.042	0.000	0.000	0.000	0.000
76	A	92	LYS	1	0.941	0.971	14.943	0.563	0.563	0.000	0.000	0.000	0.000
77	A	93	ARG	1	0.869	0.952	13.791	0.107	0.107	0.000	0.000	0.000	0.000
78	A	94	ALA	0	0.043	0.017	19.358	0.024	0.024	0.000	0.000	0.000	0.000
79	A	95	PHE	0	-0.024	0.000	21.381	0.012	0.012	0.000	0.000	0.000	0.000
80	A	96	ASP	-1	-0.858	-0.926	20.809	-0.256	-0.256	0.000	0.000	0.000	0.000
81	A	97	LYS	1	0.928	0.974	23.415	0.078	0.078	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.030	-0.017	25.283	0.012	0.012	0.000	0.000	0.000	0.000
83	A	99	ARG	1	0.931	0.965	23.760	0.233	0.233	0.000	0.000	0.000	0.000
84	A	100	THR	0	-0.104	-0.036	27.038	0.008	0.008	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.060	-0.027	29.503	0.008	0.008	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.042	0.016	31.339	0.008	0.008	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.021	-0.016	32.857	0.007	0.007	0.000	0.000	0.000	0.000
88	A	104	LYS	1	0.943	0.979	33.481	0.045	0.045	0.000	0.000	0.000	0.000
89	A	105	LEU	0	-0.029	-0.022	34.895	0.005	0.005	0.000	0.000	0.000	0.000
90	A	106	GLU	-1	-0.921	-0.952	36.666	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	107	ASN	0	-0.106	-0.038	38.862	0.003	0.003	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.913	0.957	38.484	0.078	0.078	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.006	-0.003	36.354	0.001	0.001	0.000	0.000	0.000	0.000
94	A	110	SER	0	-0.006	-0.020	30.993	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.858	-0.907	31.955	-0.135	-0.135	0.000	0.000	0.000	0.000
96	A	112	ASP	-1	-0.980	-1.011	27.157	-0.216	-0.216	0.000	0.000	0.000	0.000
97	A	113	PHE	0	0.019	-0.007	27.032	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	114	VAL	0	-0.041	-0.016	26.667	0.013	0.013	0.000	0.000	0.000	0.000
99	A	115	GLU	-1	-0.840	-0.917	29.188	-0.113	-0.113	0.000	0.000	0.000	0.000
100	A	116	PHE	0	-0.026	-0.031	31.812	0.003	0.003	0.000	0.000	0.000	0.000
101	A	117	LEU	0	0.018	0.023	32.971	0.004	0.004	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.728	-0.888	29.220	-0.102	-0.102	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.000	-0.001	27.419	0.003	0.003	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.782	0.865	28.822	0.067	0.067	0.000	0.000	0.000	0.000
105	A	121	LEU	0	0.012	0.010	29.779	0.010	0.010	0.000	0.000	0.000	0.000
106	A	122	MET	0	-0.050	-0.028	24.405	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	123	LEU	0	-0.047	-0.017	25.130	0.007	0.007	0.000	0.000	0.000	0.000
108	A	124	CYS	0	-0.008	-0.006	26.408	0.013	0.013	0.000	0.000	0.000	0.000
109	A	125	TYR	0	0.080	0.049	20.511	0.011	0.011	0.000	0.000	0.000	0.000
110	A	126	ILE	0	-0.024	-0.017	20.941	0.016	0.016	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.051	-0.026	22.592	0.028	0.028	0.000	0.000	0.000	0.000
112	A	128	ASP	-1	-0.855	-0.938	24.837	0.039	0.039	0.000	0.000	0.000	0.000
113	A	129	PHE	0	-0.001	-0.006	16.421	0.018	0.018	0.000	0.000	0.000	0.000
114	A	130	PHE	0	0.002	-0.025	17.526	0.031	0.031	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.854	-0.923	21.156	0.112	0.112	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.053	-0.021	22.331	0.023	0.023	0.000	0.000	0.000	0.000
117	A	133	THR	0	-0.043	-0.029	16.794	0.040	0.040	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.024	-0.008	20.037	0.042	0.042	0.000	0.000	0.000	0.000
119	A	135	MET	0	0.007	0.011	21.950	0.018	0.018	0.000	0.000	0.000	0.000
120	A	136	PHE	0	-0.008	-0.012	19.550	0.005	0.005	0.000	0.000	0.000	0.000
121	A	137	ASP	-1	-0.730	-0.852	17.995	0.484	0.484	0.000	0.000	0.000	0.000
122	A	138	GLU	-1	-1.081	-1.026	20.532	0.229	0.229	0.000	0.000	0.000	0.000
123	A	139	ILE	0	-0.120	-0.068	22.493	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.751	-0.880	16.515	0.718	0.718	0.000	0.000	0.000	0.000
125	A	141	ALA	0	0.007	0.013	19.848	0.017	0.017	0.000	0.000	0.000	0.000
126	A	142	SER	0	-0.110	-0.051	16.107	0.033	0.033	0.000	0.000	0.000	0.000
127	A	143	GLY	0	-0.013	0.003	16.116	0.079	0.079	0.000	0.000	0.000	0.000
128	A	144	ASN	0	-0.083	-0.050	12.079	0.086	0.086	0.000	0.000	0.000	0.000
129	A	145	MET	0	-0.050	-0.031	12.097	0.184	0.184	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.049	-0.017	12.630	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	147	VAL	0	0.004	0.015	15.540	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	148	ASP	-1	-0.775	-0.888	19.300	0.368	0.368	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.947	-0.983	21.240	0.190	0.190	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.952	-0.982	24.634	0.241	0.241	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.869	-0.947	20.760	0.442	0.442	0.000	0.000	0.000	0.000
136	A	152	PHE	0	0.020	0.001	22.494	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.893	0.943	24.576	-0.211	-0.211	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.907	0.971	24.930	-0.306	-0.306	0.000	0.000	0.000	0.000
139	A	155	ALA	0	0.016	-0.003	25.236	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	156	VAL	0	-0.013	0.004	27.161	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	157	PRO	0	0.030	0.020	29.569	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.885	0.948	27.964	-0.193	-0.193	0.000	0.000	0.000	0.000
143	A	159	LEU	0	0.052	0.024	25.625	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	160	GLU	-1	-0.900	-0.941	29.756	0.088	0.088	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.049	-0.017	33.327	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	162	TRP	0	-0.052	-0.024	27.128	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	163	GLY	0	-0.022	-0.013	32.040	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.012	0.009	29.074	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.901	0.936	30.584	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	166	VAL	0	0.017	0.023	28.300	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	167	GLU	-1	-0.994	-1.001	31.329	0.071	0.071	0.000	0.000	0.000	0.000
152	A	168	ASP	-1	-0.849	-0.925	32.267	0.100	0.100	0.000	0.000	0.000	0.000
153	A	169	PRO	0	0.004	-0.014	29.347	0.006	0.006	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.022	-0.015	28.037	0.015	0.015	0.000	0.000	0.000	0.000
155	A	171	ALA	0	0.003	0.010	27.906	0.010	0.010	0.000	0.000	0.000	0.000
156	A	172	LEU	0	0.036	0.021	25.085	0.001	0.001	0.000	0.000	0.000	0.000
157	A	173	PHE	0	-0.052	-0.017	21.651	0.000	0.000	0.000	0.000	0.000	0.000
158	A	174	LYS	1	0.967	0.970	22.860	-0.097	-0.097	0.000	0.000	0.000	0.000
159	A	175	GLU	-1	-0.995	-0.981	23.255	0.066	0.066	0.000	0.000	0.000	0.000
160	A	176	LEU	0	-0.018	-0.028	20.315	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.792	-0.860	18.563	0.357	0.357	0.000	0.000	0.000	0.000
162	A	178	LYS	1	0.875	0.936	16.618	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	179	ASN	0	-0.085	-0.047	13.909	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	180	GLY	0	-0.010	0.013	17.519	0.003	0.003	0.000	0.000	0.000	0.000
165	A	181	THR	0	-0.126	-0.074	14.436	0.035	0.035	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.015	-0.001	17.831	0.033	0.033	0.000	0.000	0.000	0.000
167	A	183	SER	0	-0.045	-0.023	16.264	0.041	0.041	0.000	0.000	0.000	0.000
168	A	184	VAL	0	-0.030	-0.006	17.722	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	185	THR	0	0.025	0.005	12.532	0.027	0.027	0.000	0.000	0.000	0.000
170	A	186	PHE	0	0.068	0.019	14.660	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.828	-0.901	12.449	0.087	0.087	0.000	0.000	0.000	0.000
172	A	188	GLU	-1	-0.922	-0.979	15.563	0.020	0.020	0.000	0.000	0.000	0.000
173	A	189	PHE	0	0.012	0.008	17.837	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	190	ALA	0	0.039	0.011	18.843	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	191	ALA	0	-0.004	0.021	18.974	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	192	TRP	0	-0.007	-0.001	20.881	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	193	ALA	0	0.023	0.011	23.650	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	194	SER	0	0.011	-0.042	22.815	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.084	-0.030	24.903	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	196	VAL	0	-0.012	-0.002	26.496	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	197	LYS	1	0.886	0.951	28.567	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	198	LEU	0	0.006	0.004	27.221	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-1.022	-1.021	30.024	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.023	0.005	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	201	ASP	-1	-0.953	-0.980	32.666	0.014	0.014	0.000	0.000	0.000	0.000
186	A	202	GLY	0	-0.047	-0.011	33.816	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	203	ASP	-1	-0.744	-0.862	34.045	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	204	PRO	0	0.026	0.025	33.281	0.005	0.005	0.000	0.000	0.000	0.000
189	A	205	ASP	-1	-0.801	-0.927	36.316	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	206	ASN	0	-0.061	-0.021	38.866	0.000	0.000	0.000	0.000	0.000	0.000
191	A	207	VAL	0	-0.040	-0.035	41.051	0.005	0.005	0.000	0.000	0.000	0.000
192	A	208	PRO	0	-0.009	0.011	42.849	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)