FMO DATABASE

FMODB ID: M993Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2487029.090534
FMO2-HF: Nuclear repulsion	2400985.692403
FMO2-HF: Total energy	-86043.398131
FMO2-MP2: Total energy	-86289.221197

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.
-37.26	-29.117	21.071	-12.038	-17.176	-0.103

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 : -0.037 / q_NPA : -0.022

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	0.022	3.054	-1.859	0.456	1.389	-0.965	-2.739	0.003
4	A	4	HIS	0	-0.013	-0.001	4.622	-0.385	-0.314	-0.001	-0.015	-0.055	0.000
5	A	5	ILE	0	0.051	0.026	8.096	0.034	0.034	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.023	-0.007	10.723	-0.144	-0.144	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.035	0.015	14.133	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.017	-0.021	17.330	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.022	0.001	20.637	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.029	-0.017	22.573	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.994	0.996	21.086	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.888	-0.955	23.097	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.001	0.011	22.982	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.008	0.015	17.224	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.013	0.004	17.108	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.831	-0.902	18.807	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.039	0.014	14.057	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.905	0.926	14.173	0.167	0.167	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.109	-0.049	15.010	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.036	-0.022	11.730	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.810	-0.896	10.352	-0.985	-0.985	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.020	-0.023	8.914	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.972	-0.983	7.660	-1.684	-1.684	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.849	-0.921	1.922	-21.232	-22.657	13.892	-6.925	-5.542	-0.086
25	A	25	VAL	0	-0.041	0.002	2.614	-5.098	-3.320	1.082	-1.387	-1.473	-0.015
26	A	26	CSO	0	-0.044	-0.028	3.089	-0.172	0.776	1.460	-0.709	-1.699	-0.003
27	A	27	TRP	0	0.029	-0.010	4.988	0.585	0.628	-0.001	-0.003	-0.038	0.000
28	A	28	VAL	0	0.002	-0.003	7.509	0.214	0.214	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.003	0.005	10.200	-0.138	-0.138	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.029	0.004	13.935	0.075	0.075	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.823	-0.921	16.423	0.133	0.133	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.817	0.888	19.548	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.006	0.013	17.261	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.007	-0.016	16.195	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.040	0.002	17.246	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.030	-0.014	18.008	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.023	-0.004	12.479	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.019	-0.004	16.248	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.854	-0.921	18.676	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.102	-0.037	16.567	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.022	-0.002	17.798	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.046	-0.025	12.566	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.838	0.898	14.145	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.031	-0.001	10.912	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.010	-0.014	6.343	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.813	0.907	9.765	-0.772	-0.772	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.026	-0.017	11.342	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.025	0.015	10.598	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.059	0.033	16.051	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.857	-0.934	19.829	0.232	0.232	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.014	-0.018	22.000	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.931	-0.962	24.848	0.114	0.114	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.031	-0.004	24.113	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.052	-0.022	22.161	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.014	-0.006	26.331	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.044	0.028	28.657	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.894	-0.975	30.410	0.043	0.043	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.706	-0.844	25.284	0.048	0.048	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.008	0.012	25.577	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.019	-0.008	26.550	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.740	0.850	24.076	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.005	0.002	20.359	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.000	-0.019	23.473	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.062	-0.028	25.302	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.044	-0.019	23.637	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.024	-0.015	18.429	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.004	0.006	20.874	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.840	-0.900	19.606	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.041	-0.022	14.619	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.766	-0.853	12.434	0.511	0.511	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.026	-0.012	14.533	0.090	0.090	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.089	-0.053	13.879	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.015	0.011	17.166	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.023	0.002	19.428	0.041	0.041	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.842	-0.903	18.244	0.395	0.395	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.814	0.890	21.547	-0.312	-0.312	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.949	-0.988	23.676	0.232	0.232	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.837	0.939	17.099	-0.482	-0.482	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.007	-0.005	19.649	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.850	-0.945	18.557	0.342	0.342	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.024	-0.006	14.999	0.085	0.085	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.829	-0.909	14.680	0.536	0.536	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.022	-0.005	14.746	0.088	0.088	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.013	0.015	11.779	0.094	0.094	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.010	-0.014	10.199	0.314	0.314	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.775	-0.861	10.637	0.838	0.838	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.029	0.022	6.640	0.349	0.349	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.013	-0.006	6.281	0.292	0.292	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.028	-0.018	6.226	0.753	0.801	-0.001	0.000	-0.047	0.000
90	A	90	GLU	-1	-0.966	-0.980	7.880	0.812	0.812	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.085	-0.038	2.350	-1.581	-0.856	0.807	-0.314	-1.219	-0.001
92	A	92	THR	0	-0.113	-0.059	2.858	-2.687	-1.364	0.576	-0.722	-1.177	-0.008
93	A	93	ALA	0	0.030	0.027	2.260	-0.577	0.538	1.714	-0.949	-1.880	0.003
94	A	94	ARG	1	0.920	0.966	2.949	-4.703	-3.501	0.154	-0.049	-1.307	0.004
95	A	95	CSO	0	-0.117	-0.092	4.915	-1.141	-1.141	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.056	0.041	5.624	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.758	0.848	7.994	0.180	0.180	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.018	0.009	10.554	0.078	0.078	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.031	0.009	10.961	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.008	-0.003	15.400	0.043	0.043	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.017	0.015	16.941	0.022	0.022	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.023	-0.030	19.065	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.023	0.005	22.325	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.017	-0.004	25.774	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.894	26.709	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.037	0.013	26.421	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.812	-0.871	26.909	0.177	0.177	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.053	0.029	22.552	0.028	0.028	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.023	0.010	22.392	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.008	-0.026	22.673	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.043	0.030	23.061	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.002	-0.021	18.529	0.064	0.064	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.010	-0.006	18.955	0.034	0.034	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.922	-0.970	20.936	0.279	0.279	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.042	-0.009	16.854	0.029	0.029	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.008	-0.008	15.289	0.063	0.063	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.047	-0.026	17.600	0.025	0.025	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.737	0.862	16.873	-0.555	-0.555	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.044	-0.055	14.100	0.029	0.029	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.044	0.021	15.055	0.061	0.061	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.873	-0.913	15.518	0.671	0.671	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.805	0.887	10.721	-0.837	-0.837	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.027	-0.005	8.226	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.022	0.009	9.721	0.127	0.127	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.804	-0.847	11.820	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.006	0.011	13.589	0.023	0.023	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.048	-0.027	14.475	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.793	-0.884	16.860	0.059	0.059	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.794	0.879	19.644	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.038	-0.015	22.029	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.047	-0.038	21.764	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.025	0.019	16.666	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.031	-0.008	18.367	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.014	-0.011	16.099	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.003	-0.006	17.973	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.023	0.037	17.825	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.078	0.039	19.100	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.008	0.006	21.808	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.008	0.018	22.548	0.025	0.025	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.028	-0.038	22.200	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.016	-0.007	17.755	0.037	0.037	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.010	-0.016	18.148	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.017	-0.004	18.542	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.016	0.011	17.117	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.020	-0.006	19.875	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.843	-0.936	18.743	-0.171	-0.171	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.013	-0.006	21.161	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.874	0.962	17.757	0.226	0.226	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.033	-0.006	18.518	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.078	-0.007	23.764	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.034	-0.039	26.822	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.026	-0.030	23.662	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.024	-0.010	25.847	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.014	0.001	23.551	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.011	-0.005	27.157	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.006	0.021	27.457	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.004	24.907	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	-0.014	28.144	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.881	-0.960	29.834	0.124	0.124	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.027	-0.009	32.715	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.030	0.007	28.642	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.038	0.029	31.084	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.804	-0.868	31.167	0.120	0.120	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.006	0.011	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.012	-0.009	29.532	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.034	-0.009	27.634	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.021	-0.013	27.514	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.044	0.005	27.404	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.013	-0.009	24.481	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.796	0.887	30.141	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.027	-0.012	32.937	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.004	0.006	33.004	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.042	0.023	32.274	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.041	-0.047	32.922	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.054	-0.025	33.738	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	CSO	0	-0.042	-0.005	34.334	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.012	0.011	34.489	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.003	0.005	32.290	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.009	-0.017	34.749	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.947	0.982	30.053	-0.168	-0.168	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.003	0.005	34.813	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.076	-0.038	37.623	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.029	-0.027	34.742	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.017	-0.003	34.382	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	CSO	0	0.023	0.009	31.325	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.018	0.008	30.819	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.005	-0.002	30.406	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.002	-0.020	29.121	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.755	-0.852	28.792	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.030	0.007	23.395	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.035	-0.020	27.514	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.006	0.001	27.168	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.014	0.005	24.006	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.002	-0.011	21.898	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.013	23.152	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.055	-0.025	22.537	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.039	0.015	20.769	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.009	0.004	23.987	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.000	-0.005	23.388	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.027	-0.040	26.895	0.018	0.018	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.916	-0.959	28.814	0.151	0.151	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.021	-0.001	28.285	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.017	-0.017	22.861	0.017	0.017	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.026	-0.001	23.999	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	MET	0	0.028	0.016	22.631	0.028	0.028	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.048	-0.021	19.335	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.019	0.003	21.974	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.840	0.928	19.501	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.034	0.008	22.633	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.007	-0.026	24.830	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.751	-0.842	27.244	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.009	-0.009	30.426	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.064	-0.043	32.900	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.016	0.002	29.577	-0.012	-0.012	0.000	0.000	0.000	0.000

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