FMO DATABASE

FMODB ID: 9MMG2

Calculation Name: 3K94-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 3K94

Chain ID: A

ChEMBL ID:

UniProt ID: A4IM54

Base Structure: X-ray

Registration Date: 2023-09-27

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2485508.043425
FMO2-HF: Nuclear repulsion	2399464.909523
FMO2-HF: Total energy	-86043.133902
FMO2-MP2: Total energy	-86288.954568

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:1:MET)

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

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.
-34.034	-25.546	18.011	-11.215	-15.28	-0.098

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.023

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	3	ILE	0	0.024	0.028	2.979	-2.289	0.153	2.019	-1.317	-3.144	0.001
4	A	4	HIS	0	-0.019	-0.002	4.756	-0.401	-0.345	-0.001	-0.012	-0.043	0.000
5	A	5	ILE	0	0.055	0.022	8.214	0.112	0.112	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.024	-0.007	10.931	-0.137	-0.137	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.052	0.023	14.242	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.004	-0.014	17.279	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.031	0.004	20.628	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.026	-0.019	22.627	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	ARG	1	1.009	1.000	21.421	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.907	-0.958	23.068	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.007	0.003	23.175	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.002	0.015	17.854	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.006	0.017	17.024	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.834	-0.911	18.940	-0.224	-0.224	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.057	0.016	14.373	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.911	0.937	14.319	0.163	0.163	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.110	-0.049	15.056	-0.067	-0.067	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.057	-0.039	11.912	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.821	-0.897	10.420	-0.980	-0.980	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.003	-0.016	8.599	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.963	-0.974	7.797	-1.608	-1.608	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.868	-0.936	1.941	-21.349	-21.955	12.913	-6.804	-5.502	-0.084
25	A	25	VAL	0	-0.045	-0.004	2.773	-4.786	-3.066	0.617	-1.146	-1.190	-0.011
26	A	26	CSO	0	-0.034	-0.008	3.177	0.065	1.083	1.357	-0.683	-1.692	-0.002
27	A	27	TRP	0	0.018	-0.025	5.053	0.297	0.335	-0.001	-0.003	-0.033	0.000
28	A	28	VAL	0	0.008	-0.003	7.622	0.231	0.231	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.005	0.006	10.301	-0.153	-0.153	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.029	0.004	13.894	0.066	0.066	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.794	-0.892	16.404	0.141	0.141	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.791	0.864	19.616	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.018	0.006	17.290	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.011	-0.026	16.374	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.040	-0.001	17.424	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.026	-0.004	17.859	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.028	-0.010	12.616	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.001	0.003	16.232	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.867	-0.927	18.599	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.106	-0.041	16.763	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.026	-0.001	17.971	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.029	-0.014	12.345	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.880	0.923	13.512	0.014	0.014	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.022	-0.003	10.854	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.020	-0.011	6.313	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.842	0.920	9.629	-0.854	-0.854	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.016	-0.009	11.291	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.017	0.009	10.628	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.067	0.030	16.005	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.897	-0.950	19.779	0.231	0.231	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.008	-0.028	21.450	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.912	-0.952	24.810	0.115	0.115	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.050	-0.019	24.126	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.052	-0.014	22.110	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.002	-0.009	26.211	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.048	0.023	28.634	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.897	-0.971	30.295	0.048	0.048	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.709	-0.852	25.320	0.052	0.052	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.023	0.031	25.537	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.028	-0.011	26.559	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.757	0.849	24.404	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.015	-0.005	19.889	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.023	-0.019	23.033	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.072	-0.022	24.961	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.041	-0.015	23.482	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.053	-0.035	18.309	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.046	0.024	20.567	0.029	0.029	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.896	-0.944	18.509	0.065	0.065	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.072	-0.022	14.510	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.775	-0.863	12.364	0.546	0.546	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.027	-0.018	14.595	0.084	0.084	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.086	-0.055	13.231	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.020	0.014	16.916	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.048	0.028	19.364	0.037	0.037	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.817	-0.901	18.117	0.396	0.396	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.807	0.881	21.305	-0.315	-0.315	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.946	-0.977	24.006	0.216	0.216	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.836	0.930	17.330	-0.455	-0.455	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.012	0.000	19.980	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.816	-0.926	18.350	0.343	0.343	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.026	-0.016	15.035	0.099	0.099	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.861	-0.930	14.981	0.489	0.489	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.013	0.006	14.990	0.086	0.086	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.011	0.010	11.992	0.101	0.101	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.016	-0.011	10.497	0.288	0.288	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.799	-0.880	10.897	0.763	0.763	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.022	0.021	5.846	0.228	0.321	-0.001	-0.005	-0.086	0.000
88	A	88	ALA	0	0.007	-0.006	6.447	0.277	0.277	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.020	-0.018	6.440	0.684	0.684	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.988	-0.990	8.093	0.814	0.814	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.091	-0.045	2.447	-1.644	-0.882	0.600	-0.256	-1.106	-0.001
92	A	92	THR	0	-0.108	-0.047	3.216	-1.647	-0.653	0.140	-0.410	-0.724	-0.003
93	A	93	ALA	0	0.043	0.033	2.621	-0.734	0.612	0.360	-0.486	-1.220	0.002
94	A	94	ARG	1	0.914	0.956	3.615	-2.323	-1.698	0.008	-0.093	-0.540	0.000
95	A	95	CSO	0	-0.104	-0.081	5.410	-0.477	-0.477	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.055	0.039	6.072	-0.204	-0.204	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.783	0.872	8.261	0.371	0.371	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.007	0.004	10.686	0.071	0.071	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.025	-0.003	11.038	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.007	-0.004	15.452	0.048	0.048	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.022	0.015	17.221	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.049	-0.047	19.240	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.032	0.003	22.456	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.006	-0.011	25.811	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.892	27.567	-0.157	-0.157	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.050	0.016	26.680	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.820	-0.878	27.137	0.160	0.160	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.050	0.027	22.888	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.002	0.013	22.387	0.020	0.020	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.013	-0.027	22.882	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.046	0.032	23.563	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.008	-0.015	18.869	0.059	0.059	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.025	-0.014	19.279	0.031	0.031	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.923	-0.965	21.253	0.240	0.240	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.038	0.003	16.742	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.009	-0.017	15.584	0.040	0.040	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.043	-0.017	17.927	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.801	0.912	17.175	-0.505	-0.505	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.076	-0.075	14.356	0.022	0.022	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.066	0.035	15.369	0.040	0.040	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.914	-0.945	15.511	0.600	0.600	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.807	0.900	11.030	-0.785	-0.785	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.026	-0.004	8.797	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.030	0.006	10.187	0.083	0.083	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.810	-0.856	12.374	-0.222	-0.222	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.011	0.013	13.801	0.032	0.032	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.028	-0.016	14.644	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.782	-0.866	17.094	0.044	0.044	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.828	0.901	19.909	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.080	-0.041	22.262	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.043	-0.038	21.906	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.017	0.016	16.819	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.042	-0.018	18.740	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.021	-0.018	16.302	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.004	-0.006	18.233	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.031	0.047	18.011	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.068	0.031	19.387	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.006	0.017	22.016	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.027	0.024	22.454	0.022	0.022	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.033	-0.037	22.566	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.029	-0.021	18.000	0.022	0.022	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.003	-0.011	18.666	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.016	0.001	18.903	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.012	0.006	17.362	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.023	-0.003	20.192	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.855	-0.941	18.871	-0.208	-0.208	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.012	-0.006	21.401	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.907	0.970	18.605	0.248	0.248	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.041	-0.018	19.103	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.097	-0.001	24.440	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.012	-0.018	27.154	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.032	-0.028	24.550	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.032	-0.016	26.525	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.004	-0.005	23.980	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.003	-0.011	27.394	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.000	0.023	27.628	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.027	0.009	24.861	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.013	28.149	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.902	-0.962	29.858	0.103	0.103	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.003	-0.011	32.848	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.053	-0.003	28.875	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.034	0.025	31.141	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.816	-0.884	31.282	0.095	0.095	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.002	-0.001	27.476	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.022	-0.007	29.938	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.038	-0.006	28.048	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.033	-0.017	28.051	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.040	0.004	27.993	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.005	-0.010	25.238	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.801	0.901	30.858	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.032	-0.015	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.001	0.008	33.715	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.036	0.016	32.701	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.010	-0.027	33.536	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.039	-0.018	34.149	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	CSO	0	-0.046	-0.010	34.743	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.043	0.027	34.799	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.014	-0.002	32.469	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.032	0.006	34.826	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.980	0.993	30.672	-0.139	-0.139	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.020	-0.006	35.203	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.073	-0.033	38.081	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.029	-0.028	34.872	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.032	-0.015	35.092	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	CSO	0	0.031	0.004	31.877	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.022	0.012	31.401	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.027	0.015	31.114	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.009	-0.022	29.766	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.769	-0.868	29.280	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.020	0.017	23.820	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.032	-0.020	27.959	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	0.007	27.739	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.012	-0.001	24.353	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.009	-0.004	22.222	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.001	23.417	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.063	-0.033	23.208	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.046	0.019	21.134	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.013	0.014	24.360	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.009	-0.006	23.431	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.035	-0.047	27.134	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.924	-0.959	28.872	0.128	0.128	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.010	-0.001	28.357	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.013	-0.022	23.044	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.020	0.003	24.197	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	205	MET	0	0.026	0.017	22.939	0.021	0.021	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.042	-0.015	19.716	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.016	0.004	22.205	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.865	0.947	19.401	0.045	0.045	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.044	0.008	23.023	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.000	-0.017	25.031	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.785	-0.882	27.492	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.015	-0.016	30.436	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.085	-0.043	33.119	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.002	0.006	30.094	-0.008	-0.008	0.000	0.000	0.000	0.000

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