FMO DATABASE

FMODB ID: 94MY2

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	OptHSide
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	-2243164.416839
FMO2-HF: Nuclear repulsion	2165521.611118
FMO2-HF: Total energy	-77642.805721
FMO2-MP2: Total energy	-77869.76469

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.
-4.348	-1.471	0.078	-1.411	-1.543	0.006

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 : -0.017 / q_NPA : -0.028

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	0.917	0.958	3.363	-6.812	-3.954	0.079	-1.407	-1.529	0.006
4	A	20	ASP	-1	-0.741	-0.856	5.344	-0.806	-0.787	-0.001	-0.004	-0.014	0.000
5	A	21	GLY	0	-0.016	-0.003	8.251	0.367	0.367	0.000	0.000	0.000	0.000
6	A	22	LYS	1	0.778	0.915	8.903	-0.145	-0.145	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.923	0.968	12.616	-0.496	-0.496	0.000	0.000	0.000	0.000
8	A	24	ALA	0	0.088	0.036	14.889	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.837	0.902	18.396	-0.278	-0.278	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.802	-0.906	14.993	0.390	0.390	0.000	0.000	0.000	0.000
11	A	27	ARG	1	0.810	0.876	13.410	-0.583	-0.583	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.873	0.933	18.865	-0.209	-0.209	0.000	0.000	0.000	0.000
13	A	29	GLU	-1	-0.866	-0.939	21.759	0.162	0.162	0.000	0.000	0.000	0.000
14	A	30	ALA	0	0.048	0.035	19.713	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	31	TRP	0	0.047	0.018	21.766	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	32	GLU	-1	-0.969	-0.965	23.701	0.109	0.109	0.000	0.000	0.000	0.000
17	A	33	ARG	1	0.805	0.880	21.682	0.018	0.018	0.000	0.000	0.000	0.000
18	A	34	ILE	0	0.016	-0.004	20.819	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	35	ARG	1	0.884	0.944	25.147	-0.108	-0.108	0.000	0.000	0.000	0.000
20	A	36	GLN	0	-0.051	-0.023	27.661	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.043	-0.029	26.781	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	38	ILE	0	-0.024	-0.003	23.921	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	39	PRO	0	-0.028	0.007	28.566	0.010	0.010	0.000	0.000	0.000	0.000
24	A	40	ARG	1	0.904	0.962	29.821	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	41	GLU	-1	-0.874	-0.942	31.890	0.003	0.003	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.952	0.988	35.469	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	43	THR	0	-0.008	-0.014	38.421	0.002	0.002	0.000	0.000	0.000	0.000
28	A	44	ALA	0	0.017	-0.006	39.986	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.859	-0.936	37.752	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	46	ALA	0	0.036	0.017	35.563	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	47	LYS	1	0.900	0.964	36.256	0.027	0.027	0.000	0.000	0.000	0.000
32	A	48	GLN	0	-0.065	-0.041	37.962	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	49	ARG	1	0.856	0.922	32.393	0.013	0.013	0.000	0.000	0.000	0.000
34	A	50	ARG	1	0.782	0.868	32.622	0.026	0.026	0.000	0.000	0.000	0.000
35	A	51	ILE	0	0.029	0.031	33.831	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	52	GLU	-1	-0.925	-0.955	35.243	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.055	-0.034	28.547	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	54	PHE	0	0.032	0.012	30.724	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	55	LYS	1	0.992	0.982	31.906	0.070	0.070	0.000	0.000	0.000	0.000
40	A	56	LYS	1	0.857	0.944	29.760	0.083	0.083	0.000	0.000	0.000	0.000
41	A	57	PHE	0	-0.017	-0.004	24.272	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.809	-0.894	28.483	-0.163	-0.163	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.879	0.931	25.603	0.233	0.233	0.000	0.000	0.000	0.000
44	A	60	ASN	0	-0.069	-0.041	29.211	0.010	0.010	0.000	0.000	0.000	0.000
45	A	61	GLU	-1	-0.984	-0.976	32.894	-0.106	-0.106	0.000	0.000	0.000	0.000
46	A	62	THR	0	-0.019	-0.002	32.416	0.007	0.007	0.000	0.000	0.000	0.000
47	A	63	GLY	0	-0.026	-0.025	34.346	0.007	0.007	0.000	0.000	0.000	0.000
48	A	64	LYS	1	0.764	0.891	31.673	0.131	0.131	0.000	0.000	0.000	0.000
49	A	65	LEU	0	-0.006	0.009	26.888	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	66	CSO	0	0.033	0.000	24.911	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	67	TYR	0	-0.049	-0.030	16.023	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.894	-0.962	19.738	-0.460	-0.460	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.806	-0.889	21.169	-0.233	-0.233	0.000	0.000	0.000	0.000
54	A	70	VAL	0	-0.002	-0.009	22.042	0.014	0.014	0.000	0.000	0.000	0.000
55	A	71	TYR	0	-0.011	-0.010	13.911	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	72	SER	0	0.006	0.000	19.440	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	73	GLY	0	0.036	0.028	21.211	0.017	0.017	0.000	0.000	0.000	0.000
58	A	74	CYS	0	-0.037	-0.023	19.768	0.040	0.040	0.000	0.000	0.000	0.000
59	A	75	LEU	0	0.012	0.003	16.106	0.029	0.029	0.000	0.000	0.000	0.000
60	A	76	GLU	-1	-0.881	-0.930	19.449	-0.229	-0.229	0.000	0.000	0.000	0.000
61	A	77	VAL	0	-0.083	-0.039	22.553	0.028	0.028	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.015	-0.012	22.531	0.021	0.021	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.888	0.961	20.450	0.177	0.177	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.009	-0.005	18.052	0.033	0.033	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.861	-0.933	15.035	-0.165	-0.165	0.000	0.000	0.000	0.000
66	A	82	GLU	-1	-0.872	-0.911	15.151	0.065	0.065	0.000	0.000	0.000	0.000
67	A	83	PHE	0	-0.030	-0.012	16.730	0.066	0.066	0.000	0.000	0.000	0.000
68	A	84	THR	0	0.003	-0.035	12.229	0.029	0.029	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.001	0.005	7.899	0.057	0.057	0.000	0.000	0.000	0.000
70	A	86	ARG	1	0.771	0.857	8.102	-0.455	-0.455	0.000	0.000	0.000	0.000
71	A	87	VAL	0	0.094	0.045	10.766	0.053	0.053	0.000	0.000	0.000	0.000
72	A	88	ARG	1	0.874	0.941	6.847	2.006	2.006	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.857	-0.912	11.438	-0.175	-0.175	0.000	0.000	0.000	0.000
74	A	90	ILE	0	0.046	0.036	13.513	0.057	0.057	0.000	0.000	0.000	0.000
75	A	91	THR	0	-0.010	-0.019	16.301	0.044	0.044	0.000	0.000	0.000	0.000
76	A	92	LYS	1	0.850	0.919	16.329	0.372	0.372	0.000	0.000	0.000	0.000
77	A	93	ARG	1	0.872	0.929	13.806	0.090	0.090	0.000	0.000	0.000	0.000
78	A	94	ALA	0	0.046	0.017	19.322	0.024	0.024	0.000	0.000	0.000	0.000
79	A	95	PHE	0	-0.007	0.006	21.376	0.012	0.012	0.000	0.000	0.000	0.000
80	A	96	ASP	-1	-0.823	-0.899	20.564	-0.247	-0.247	0.000	0.000	0.000	0.000
81	A	97	LYS	1	0.881	0.947	23.372	0.050	0.050	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.036	-0.022	25.240	0.011	0.011	0.000	0.000	0.000	0.000
83	A	99	ARG	1	0.913	0.956	23.511	0.227	0.227	0.000	0.000	0.000	0.000
84	A	100	THR	0	-0.081	-0.026	26.945	0.008	0.008	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.068	-0.029	29.450	0.008	0.008	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.052	0.021	31.316	0.008	0.008	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.049	-0.031	32.776	0.006	0.006	0.000	0.000	0.000	0.000
88	A	104	LYS	1	0.854	0.914	33.185	0.032	0.032	0.000	0.000	0.000	0.000
89	A	105	LEU	0	-0.042	-0.027	34.981	0.004	0.004	0.000	0.000	0.000	0.000
90	A	106	GLU	-1	-0.905	-0.945	37.249	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	107	ASN	0	-0.126	-0.054	38.826	0.005	0.005	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.916	0.969	38.293	0.076	0.076	0.000	0.000	0.000	0.000
93	A	109	GLY	0	0.003	-0.001	36.196	0.001	0.001	0.000	0.000	0.000	0.000
94	A	110	SER	0	-0.005	-0.016	30.726	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.894	-0.931	31.777	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	112	ASP	-1	-0.942	-0.989	27.028	-0.212	-0.212	0.000	0.000	0.000	0.000
97	A	113	PHE	0	-0.014	-0.018	27.021	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	114	VAL	0	-0.045	-0.025	26.404	0.013	0.013	0.000	0.000	0.000	0.000
99	A	115	GLU	-1	-0.774	-0.876	29.362	-0.118	-0.118	0.000	0.000	0.000	0.000
100	A	116	PHE	0	-0.017	-0.027	32.016	0.004	0.004	0.000	0.000	0.000	0.000
101	A	117	LEU	0	-0.003	0.008	33.031	0.004	0.004	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.730	-0.889	29.220	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.010	-0.001	27.660	0.003	0.003	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.788	0.873	28.822	0.065	0.065	0.000	0.000	0.000	0.000
105	A	121	LEU	0	-0.002	0.005	29.716	0.010	0.010	0.000	0.000	0.000	0.000
106	A	122	MET	0	-0.064	-0.024	24.825	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	123	LEU	0	-0.029	-0.005	25.130	0.007	0.007	0.000	0.000	0.000	0.000
108	A	124	CYS	0	0.007	0.004	26.408	0.011	0.011	0.000	0.000	0.000	0.000
109	A	125	TYR	0	0.063	0.040	20.646	0.012	0.012	0.000	0.000	0.000	0.000
110	A	126	ILE	0	-0.022	-0.017	20.788	0.017	0.017	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.041	-0.017	22.592	0.028	0.028	0.000	0.000	0.000	0.000
112	A	128	ASP	-1	-0.817	-0.923	24.876	0.051	0.051	0.000	0.000	0.000	0.000
113	A	129	PHE	0	0.034	0.013	16.334	0.019	0.019	0.000	0.000	0.000	0.000
114	A	130	PHE	0	-0.010	-0.018	17.557	0.033	0.033	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.830	-0.913	21.194	0.111	0.111	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.040	-0.016	22.384	0.023	0.023	0.000	0.000	0.000	0.000
117	A	133	THR	0	-0.061	-0.042	16.959	0.039	0.039	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.017	-0.008	20.037	0.041	0.041	0.000	0.000	0.000	0.000
119	A	135	MET	0	-0.001	0.007	21.983	0.019	0.019	0.000	0.000	0.000	0.000
120	A	136	PHE	0	0.000	-0.013	19.586	0.007	0.007	0.000	0.000	0.000	0.000
121	A	137	ASP	-1	-0.748	-0.858	17.844	0.505	0.505	0.000	0.000	0.000	0.000
122	A	138	GLU	-1	-0.990	-0.973	20.532	0.227	0.227	0.000	0.000	0.000	0.000
123	A	139	ILE	0	-0.095	-0.055	22.209	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.750	-0.868	16.445	0.768	0.768	0.000	0.000	0.000	0.000
125	A	141	ALA	0	0.001	0.006	19.848	0.016	0.016	0.000	0.000	0.000	0.000
126	A	142	SER	0	-0.097	-0.050	15.890	0.009	0.009	0.000	0.000	0.000	0.000
127	A	143	GLY	0	-0.023	-0.002	16.116	0.081	0.081	0.000	0.000	0.000	0.000
128	A	144	ASN	0	-0.107	-0.064	12.018	0.096	0.096	0.000	0.000	0.000	0.000
129	A	145	MET	0	-0.046	-0.027	12.097	0.198	0.198	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.058	-0.018	12.086	0.002	0.002	0.000	0.000	0.000	0.000
131	A	147	VAL	0	0.000	0.013	15.540	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	148	ASP	-1	-0.779	-0.891	19.300	0.387	0.387	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.865	-0.921	21.240	0.199	0.199	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.864	-0.928	24.597	0.256	0.256	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.809	-0.914	20.732	0.470	0.470	0.000	0.000	0.000	0.000
136	A	152	PHE	0	0.017	-0.004	22.270	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.791	0.874	24.576	-0.237	-0.237	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.807	0.910	25.056	-0.328	-0.328	0.000	0.000	0.000	0.000
139	A	155	ALA	0	0.018	0.006	25.111	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	156	VAL	0	-0.018	-0.004	27.161	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	157	PRO	0	0.018	0.013	29.569	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.850	0.925	27.897	-0.212	-0.212	0.000	0.000	0.000	0.000
143	A	159	LEU	0	0.039	0.014	25.689	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	160	GLU	-1	-0.916	-0.951	29.756	0.093	0.093	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.048	-0.017	33.327	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	162	TRP	0	-0.067	-0.040	27.049	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	163	GLY	0	-0.012	-0.004	32.040	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	164	ALA	0	-0.016	-0.013	29.035	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.858	0.915	30.536	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	166	VAL	0	0.008	0.017	28.261	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	167	GLU	-1	-0.898	-0.943	31.282	0.081	0.081	0.000	0.000	0.000	0.000
152	A	168	ASP	-1	-0.877	-0.941	32.281	0.118	0.118	0.000	0.000	0.000	0.000
153	A	169	PRO	0	0.008	-0.012	29.303	0.007	0.007	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.011	-0.005	27.995	0.016	0.016	0.000	0.000	0.000	0.000
155	A	171	ALA	0	-0.006	0.000	27.866	0.011	0.011	0.000	0.000	0.000	0.000
156	A	172	LEU	0	0.032	0.016	25.119	0.003	0.003	0.000	0.000	0.000	0.000
157	A	173	PHE	0	-0.047	-0.010	21.690	0.004	0.004	0.000	0.000	0.000	0.000
158	A	174	LYS	1	0.958	0.968	22.820	-0.118	-0.118	0.000	0.000	0.000	0.000
159	A	175	GLU	-1	-0.998	-0.985	23.217	0.089	0.089	0.000	0.000	0.000	0.000
160	A	176	LEU	0	-0.023	-0.029	20.318	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.769	-0.851	18.202	0.422	0.422	0.000	0.000	0.000	0.000
162	A	178	LYS	1	0.792	0.880	16.579	-0.128	-0.128	0.000	0.000	0.000	0.000
163	A	179	ASN	0	-0.075	-0.044	13.906	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	180	GLY	0	-0.018	0.011	17.491	0.005	0.005	0.000	0.000	0.000	0.000
165	A	181	THR	0	-0.123	-0.080	14.428	0.039	0.039	0.000	0.000	0.000	0.000
166	A	182	GLY	0	-0.007	-0.010	17.804	0.033	0.033	0.000	0.000	0.000	0.000
167	A	183	SER	0	-0.056	-0.034	16.307	0.037	0.037	0.000	0.000	0.000	0.000
168	A	184	VAL	0	-0.024	0.001	17.684	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	185	THR	0	0.028	0.008	12.469	0.025	0.025	0.000	0.000	0.000	0.000
170	A	186	PHE	0	0.081	0.021	14.744	-0.084	-0.084	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.831	-0.885	12.558	0.132	0.132	0.000	0.000	0.000	0.000
172	A	188	GLU	-1	-0.841	-0.914	15.514	0.057	0.057	0.000	0.000	0.000	0.000
173	A	189	PHE	0	0.022	0.013	17.790	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	190	ALA	0	0.026	0.011	18.807	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	191	ALA	0	0.000	0.005	18.887	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	192	TRP	0	0.007	0.001	20.832	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	193	ALA	0	0.025	0.017	23.602	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	194	SER	0	0.019	-0.021	22.825	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.066	-0.024	24.825	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	196	VAL	0	-0.012	-0.002	26.448	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	197	LYS	1	0.864	0.947	28.457	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	198	LEU	0	0.015	0.003	27.241	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.833	-0.901	29.976	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.051	-0.010	32.253	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	201	ASP	-1	-0.904	-0.955	32.720	0.020	0.020	0.000	0.000	0.000	0.000
186	A	202	GLY	0	-0.042	-0.007	33.812	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	203	ASP	-1	-0.743	-0.865	34.045	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	204	PRO	0	0.019	0.019	33.240	0.005	0.005	0.000	0.000	0.000	0.000
189	A	205	ASP	-1	-0.790	-0.935	36.316	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	206	ASN	0	-0.030	0.002	38.866	0.000	0.000	0.000	0.000	0.000	0.000
191	A	207	VAL	0	-0.065	-0.025	41.184	0.005	0.005	0.000	0.000	0.000	0.000
192	A	208	PRO	0	0.029	0.014	42.849	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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