FMO DATABASE

FMODB ID: 5NJ5Z

Calculation Name: 2CVO-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 2CVO

Chain ID: A

ChEMBL ID:

UniProt ID: Q6AV34

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	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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5504721.873582
FMO2-HF: Nuclear repulsion	5370407.94227
FMO2-HF: Total energy	-134313.931312
FMO2-MP2: Total energy	-134704.795566

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:68:LYS)

Summations of interaction energy for fragment #1(A:68:LYS)

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.
-119.995	-114.878	11.819	-7.938	-8.996	-0.057

Interaction energy analysis for fragmet #1(A:68:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.943

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	70	GLY	0	-0.041	-0.029	3.825	-2.777	-1.216	-0.026	-0.724	-0.812	0.002
4	A	71	GLU	-1	-0.893	-0.946	6.609	-24.982	-24.982	0.000	0.000	0.000	0.000
5	A	72	GLU	-1	-0.882	-0.927	3.180	-64.919	-63.183	0.053	-0.897	-0.891	-0.008
6	A	73	VAL	0	0.053	0.033	6.705	3.423	3.423	0.000	0.000	0.000	0.000
7	A	74	ARG	1	0.852	0.927	7.811	24.465	24.465	0.000	0.000	0.000	0.000
8	A	75	ILE	0	0.042	0.024	8.846	2.752	2.752	0.000	0.000	0.000	0.000
9	A	76	ALA	0	0.024	0.019	10.808	-0.996	-0.996	0.000	0.000	0.000	0.000
10	A	77	VAL	0	-0.022	-0.021	12.309	0.539	0.539	0.000	0.000	0.000	0.000
11	A	78	LEU	0	0.037	0.006	15.104	0.262	0.262	0.000	0.000	0.000	0.000
12	A	79	GLY	0	0.020	0.017	18.713	0.422	0.422	0.000	0.000	0.000	0.000
13	A	80	ALA	0	0.002	-0.014	15.541	0.018	0.018	0.000	0.000	0.000	0.000
14	A	81	SER	0	-0.014	-0.012	17.521	-0.277	-0.277	0.000	0.000	0.000	0.000
15	A	82	GLY	0	-0.002	0.002	19.937	0.548	0.548	0.000	0.000	0.000	0.000
16	A	83	TYR	0	0.015	-0.021	19.349	-0.740	-0.740	0.000	0.000	0.000	0.000
17	A	84	THR	0	0.034	0.032	18.756	-0.537	-0.537	0.000	0.000	0.000	0.000
18	A	85	GLY	0	0.076	0.037	16.200	-0.761	-0.761	0.000	0.000	0.000	0.000
19	A	86	ALA	0	0.001	0.004	14.575	-1.437	-1.437	0.000	0.000	0.000	0.000
20	A	87	GLU	-1	-0.766	-0.872	14.284	-18.989	-18.989	0.000	0.000	0.000	0.000
21	A	88	ILE	0	0.006	0.012	11.993	-1.003	-1.003	0.000	0.000	0.000	0.000
22	A	89	VAL	0	-0.002	0.002	9.407	-2.083	-2.083	0.000	0.000	0.000	0.000
23	A	90	ARG	1	0.786	0.865	9.503	16.756	16.756	0.000	0.000	0.000	0.000
24	A	91	LEU	0	-0.035	-0.018	10.443	-1.179	-1.179	0.000	0.000	0.000	0.000
25	A	92	LEU	0	0.032	0.008	7.430	-0.955	-0.955	0.000	0.000	0.000	0.000
26	A	93	ALA	0	-0.045	0.011	5.443	-5.826	-5.826	0.000	0.000	0.000	0.000
27	A	94	ASN	0	-0.067	-0.042	5.852	-4.275	-4.275	0.000	0.000	0.000	0.000
28	A	95	HIS	0	-0.016	-0.016	6.541	-0.592	-0.592	0.000	0.000	0.000	0.000
29	A	96	PRO	0	-0.039	-0.008	2.500	-8.617	-7.562	0.769	-0.671	-1.152	0.000
30	A	97	GLN	0	0.091	0.042	2.155	-10.764	-10.293	6.832	-4.294	-3.009	-0.043
31	A	98	PHE	0	0.009	-0.007	4.829	-1.914	-1.805	-0.001	-0.010	-0.097	0.000
32	A	99	ARG	1	0.955	0.965	1.871	53.227	53.412	4.192	-1.342	-3.035	-0.008
33	A	100	ILE	0	-0.019	-0.001	5.482	4.940	4.940	0.000	0.000	0.000	0.000
34	A	101	LYS	1	0.770	0.883	5.326	41.693	41.693	0.000	0.000	0.000	0.000
35	A	102	VAL	0	0.033	0.026	9.750	1.616	1.616	0.000	0.000	0.000	0.000
36	A	103	MET	0	0.006	0.017	11.088	-0.301	-0.301	0.000	0.000	0.000	0.000
37	A	104	THR	0	0.058	0.043	14.709	0.535	0.535	0.000	0.000	0.000	0.000
38	A	105	ALA	0	-0.049	-0.031	18.484	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	106	ASP	-1	-0.859	-0.923	21.186	-12.287	-12.287	0.000	0.000	0.000	0.000
40	A	107	ARG	1	0.893	0.945	24.905	10.599	10.599	0.000	0.000	0.000	0.000
41	A	108	LYS	1	0.929	0.947	22.247	13.272	13.272	0.000	0.000	0.000	0.000
42	A	109	ALA	0	0.019	0.028	21.348	-0.682	-0.682	0.000	0.000	0.000	0.000
43	A	110	GLY	0	0.011	0.002	20.438	0.569	0.569	0.000	0.000	0.000	0.000
44	A	111	GLU	-1	-0.938	-0.971	20.194	-13.728	-13.728	0.000	0.000	0.000	0.000
45	A	112	GLN	0	0.028	0.015	15.408	-1.346	-1.346	0.000	0.000	0.000	0.000
46	A	113	PHE	0	0.093	0.029	13.092	0.775	0.775	0.000	0.000	0.000	0.000
47	A	114	GLY	0	0.030	0.016	14.859	0.469	0.469	0.000	0.000	0.000	0.000
48	A	115	SER	0	-0.028	-0.022	15.737	0.637	0.637	0.000	0.000	0.000	0.000
49	A	116	VAL	0	-0.034	0.004	18.316	0.962	0.962	0.000	0.000	0.000	0.000
50	A	117	PHE	0	-0.048	-0.037	16.397	1.202	1.202	0.000	0.000	0.000	0.000
51	A	118	PRO	0	0.069	0.033	16.592	-1.019	-1.019	0.000	0.000	0.000	0.000
52	A	119	HIS	0	-0.016	0.001	15.885	0.126	0.126	0.000	0.000	0.000	0.000
53	A	120	LEU	0	-0.019	-0.017	11.489	-0.789	-0.789	0.000	0.000	0.000	0.000
54	A	121	ILE	0	-0.002	-0.001	12.279	-1.613	-1.613	0.000	0.000	0.000	0.000
55	A	122	THR	0	-0.031	-0.011	11.400	-0.681	-0.681	0.000	0.000	0.000	0.000
56	A	123	GLN	0	-0.051	-0.020	6.876	-6.184	-6.184	0.000	0.000	0.000	0.000
57	A	124	ASP	-1	-0.914	-0.946	5.864	-37.407	-37.407	0.000	0.000	0.000	0.000
58	A	125	LEU	0	-0.041	-0.028	6.381	-4.320	-4.320	0.000	0.000	0.000	0.000
59	A	126	PRO	0	0.004	0.018	8.915	1.778	1.778	0.000	0.000	0.000	0.000
60	A	127	ASN	0	-0.024	-0.029	11.578	-0.258	-0.258	0.000	0.000	0.000	0.000
61	A	128	LEU	0	-0.028	-0.004	15.108	-0.180	-0.180	0.000	0.000	0.000	0.000
62	A	129	VAL	0	0.047	0.040	17.109	0.806	0.806	0.000	0.000	0.000	0.000
63	A	130	ALA	0	0.030	0.000	19.450	0.031	0.031	0.000	0.000	0.000	0.000
64	A	131	VAL	0	0.054	0.008	21.161	-0.338	-0.338	0.000	0.000	0.000	0.000
65	A	132	LYS	1	0.935	0.959	22.217	11.046	11.046	0.000	0.000	0.000	0.000
66	A	133	ASP	-1	-0.948	-0.973	21.364	-12.960	-12.960	0.000	0.000	0.000	0.000
67	A	134	ALA	0	-0.059	-0.013	18.769	-0.713	-0.713	0.000	0.000	0.000	0.000
68	A	135	ASP	-1	-0.858	-0.900	17.428	-15.760	-15.760	0.000	0.000	0.000	0.000
69	A	136	PHE	0	0.028	-0.041	16.613	-1.043	-1.043	0.000	0.000	0.000	0.000
70	A	137	SER	0	-0.059	-0.030	17.350	-0.395	-0.395	0.000	0.000	0.000	0.000
71	A	138	ASN	0	-0.001	-0.002	12.470	-0.264	-0.264	0.000	0.000	0.000	0.000
72	A	139	VAL	0	-0.081	-0.033	12.897	-2.125	-2.125	0.000	0.000	0.000	0.000
73	A	140	ASP	-1	-0.778	-0.879	11.584	-22.989	-22.989	0.000	0.000	0.000	0.000
74	A	141	ALA	0	0.001	-0.014	13.193	1.340	1.340	0.000	0.000	0.000	0.000
75	A	142	VAL	0	-0.015	-0.016	14.134	-1.056	-1.056	0.000	0.000	0.000	0.000
76	A	143	PHE	0	-0.012	0.004	12.333	0.643	0.643	0.000	0.000	0.000	0.000
77	A	144	CYS	0	-0.015	-0.011	17.111	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	145	CSO	0	-0.039	-0.008	20.326	0.463	0.463	0.000	0.000	0.000	0.000
79	A	146	LEU	0	0.022	-0.002	21.953	0.000	0.000	0.000	0.000	0.000	0.000
80	A	147	PRO	0	-0.062	-0.039	25.001	0.217	0.217	0.000	0.000	0.000	0.000
81	A	148	HIS	0	0.029	0.017	28.628	0.002	0.002	0.000	0.000	0.000	0.000
82	A	149	GLY	0	0.028	0.028	30.639	0.308	0.308	0.000	0.000	0.000	0.000
83	A	150	THR	0	-0.050	-0.047	27.240	0.214	0.214	0.000	0.000	0.000	0.000
84	A	151	THR	0	-0.025	-0.010	25.718	-0.267	-0.267	0.000	0.000	0.000	0.000
85	A	152	GLN	0	0.049	0.040	27.446	0.040	0.040	0.000	0.000	0.000	0.000
86	A	153	GLU	-1	-0.981	-0.984	29.158	-10.659	-10.659	0.000	0.000	0.000	0.000
87	A	154	ILE	0	0.040	0.005	23.689	-0.157	-0.157	0.000	0.000	0.000	0.000
88	A	155	ILE	0	0.000	-0.014	23.983	-0.270	-0.270	0.000	0.000	0.000	0.000
89	A	156	LYS	1	0.904	0.965	25.809	9.412	9.412	0.000	0.000	0.000	0.000
90	A	157	GLY	0	-0.061	-0.017	27.972	0.208	0.208	0.000	0.000	0.000	0.000
91	A	158	LEU	0	-0.055	-0.007	21.246	-0.305	-0.305	0.000	0.000	0.000	0.000
92	A	159	PRO	0	0.001	0.003	21.130	0.394	0.394	0.000	0.000	0.000	0.000
93	A	160	GLN	0	0.033	0.032	23.578	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	161	GLU	-1	-0.880	-0.933	20.228	-13.539	-13.539	0.000	0.000	0.000	0.000
95	A	162	LEU	0	-0.006	0.001	17.101	-0.878	-0.878	0.000	0.000	0.000	0.000
96	A	163	LYS	1	0.907	0.969	16.974	16.589	16.589	0.000	0.000	0.000	0.000
97	A	164	ILE	0	0.003	-0.009	17.866	-0.910	-0.910	0.000	0.000	0.000	0.000
98	A	165	VAL	0	0.026	0.024	18.289	0.615	0.615	0.000	0.000	0.000	0.000
99	A	166	ASP	-1	-0.755	-0.873	20.099	-13.243	-13.243	0.000	0.000	0.000	0.000
100	A	167	LEU	0	-0.034	-0.031	18.716	0.235	0.235	0.000	0.000	0.000	0.000
101	A	168	SER	0	-0.124	-0.067	22.914	0.606	0.606	0.000	0.000	0.000	0.000
102	A	169	ALA	0	0.008	-0.034	26.115	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	170	ASP	-1	-0.788	-0.905	28.683	-10.188	-10.188	0.000	0.000	0.000	0.000
104	A	171	PHE	0	0.041	0.016	27.574	0.261	0.261	0.000	0.000	0.000	0.000
105	A	172	ARG	1	0.783	0.923	26.370	11.394	11.394	0.000	0.000	0.000	0.000
106	A	173	LEU	0	-0.008	0.005	31.200	0.104	0.104	0.000	0.000	0.000	0.000
107	A	174	ARG	1	0.958	0.978	32.884	9.072	9.072	0.000	0.000	0.000	0.000
108	A	175	ASP	-1	-0.841	-0.901	36.769	-7.471	-7.471	0.000	0.000	0.000	0.000
109	A	176	ILE	0	0.031	-0.004	37.775	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	177	ASN	0	-0.038	-0.024	39.890	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	178	GLU	-1	-0.886	-0.947	39.996	-7.912	-7.912	0.000	0.000	0.000	0.000
112	A	179	TYR	0	-0.023	-0.015	33.433	-0.165	-0.165	0.000	0.000	0.000	0.000
113	A	180	ALA	0	0.019	-0.011	38.309	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	181	GLU	-1	-1.021	-0.993	40.350	-7.107	-7.107	0.000	0.000	0.000	0.000
115	A	182	TRP	0	-0.016	-0.002	38.572	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	183	TYR	0	-0.068	-0.057	32.450	-0.201	-0.201	0.000	0.000	0.000	0.000
117	A	184	GLY	0	-0.043	0.001	37.672	-0.135	-0.135	0.000	0.000	0.000	0.000
118	A	185	HIS	0	-0.032	-0.014	34.877	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	186	SER	0	0.037	0.010	38.980	-0.099	-0.099	0.000	0.000	0.000	0.000
120	A	187	HIS	0	0.030	0.015	33.182	0.005	0.005	0.000	0.000	0.000	0.000
121	A	188	ARG	1	0.879	0.933	33.666	9.353	9.353	0.000	0.000	0.000	0.000
122	A	189	ALA	0	-0.035	-0.019	32.172	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	190	PRO	0	0.030	0.017	33.839	-0.165	-0.165	0.000	0.000	0.000	0.000
124	A	191	GLU	-1	-0.823	-0.930	34.009	-9.268	-9.268	0.000	0.000	0.000	0.000
125	A	192	LEU	0	0.032	0.018	27.974	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	193	GLN	0	-0.031	-0.025	31.356	-0.262	-0.262	0.000	0.000	0.000	0.000
127	A	194	GLN	0	-0.080	-0.043	32.820	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	195	GLU	-1	-0.942	-0.960	29.641	-10.443	-10.443	0.000	0.000	0.000	0.000
129	A	196	ALA	0	-0.088	-0.025	28.124	-0.370	-0.370	0.000	0.000	0.000	0.000
130	A	197	VAL	0	0.017	0.012	26.319	0.351	0.351	0.000	0.000	0.000	0.000
131	A	198	TYR	0	-0.059	-0.061	26.823	-0.380	-0.380	0.000	0.000	0.000	0.000
132	A	199	GLY	0	0.078	-0.003	24.340	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	200	LEU	0	-0.025	-0.008	24.104	-0.392	-0.392	0.000	0.000	0.000	0.000
134	A	201	THR	0	0.002	-0.041	20.441	0.306	0.306	0.000	0.000	0.000	0.000
135	A	202	GLU	-1	-0.775	-0.892	23.021	-12.523	-12.523	0.000	0.000	0.000	0.000
136	A	203	VAL	0	-0.072	-0.025	25.642	0.397	0.397	0.000	0.000	0.000	0.000
137	A	204	LEU	0	-0.004	0.001	27.140	0.348	0.348	0.000	0.000	0.000	0.000
138	A	205	ARG	1	0.762	0.842	21.725	12.310	12.310	0.000	0.000	0.000	0.000
139	A	206	ASN	0	-0.072	-0.051	24.163	-0.310	-0.310	0.000	0.000	0.000	0.000
140	A	207	GLU	-1	-0.839	-0.926	26.173	-10.205	-10.205	0.000	0.000	0.000	0.000
141	A	208	ILE	0	-0.025	-0.010	21.417	-0.277	-0.277	0.000	0.000	0.000	0.000
142	A	209	ARG	1	0.906	0.963	20.493	12.541	12.541	0.000	0.000	0.000	0.000
143	A	210	ASN	0	-0.040	-0.021	21.553	-0.672	-0.672	0.000	0.000	0.000	0.000
144	A	211	ALA	0	0.004	0.025	23.888	0.219	0.219	0.000	0.000	0.000	0.000
145	A	212	ARG	1	0.852	0.917	22.617	11.988	11.988	0.000	0.000	0.000	0.000
146	A	213	LEU	0	0.004	0.000	22.409	-0.708	-0.708	0.000	0.000	0.000	0.000
147	A	214	VAL	0	0.022	0.008	22.200	0.447	0.447	0.000	0.000	0.000	0.000
148	A	215	ALA	0	0.014	0.014	23.848	-0.429	-0.429	0.000	0.000	0.000	0.000
149	A	216	ASN	0	-0.009	-0.014	21.716	0.033	0.033	0.000	0.000	0.000	0.000
150	A	217	PRO	0	-0.032	0.012	24.271	0.275	0.275	0.000	0.000	0.000	0.000
151	A	218	GLY	0	-0.009	0.003	25.795	-0.392	-0.392	0.000	0.000	0.000	0.000
152	A	219	CYS	0	-0.039	-0.006	26.529	0.167	0.167	0.000	0.000	0.000	0.000
153	A	220	TYR	0	0.027	-0.025	27.899	0.080	0.080	0.000	0.000	0.000	0.000
154	A	221	PRO	0	0.019	0.014	30.348	0.174	0.174	0.000	0.000	0.000	0.000
155	A	222	THR	0	0.022	0.022	25.768	0.077	0.077	0.000	0.000	0.000	0.000
156	A	223	SER	0	-0.086	-0.038	29.095	0.203	0.203	0.000	0.000	0.000	0.000
157	A	224	ILE	0	0.053	0.010	30.759	0.217	0.217	0.000	0.000	0.000	0.000
158	A	225	GLN	0	0.022	-0.011	31.716	0.342	0.342	0.000	0.000	0.000	0.000
159	A	226	LEU	0	0.049	0.046	26.746	0.172	0.172	0.000	0.000	0.000	0.000
160	A	227	PRO	0	-0.011	0.021	31.084	0.144	0.144	0.000	0.000	0.000	0.000
161	A	228	LEU	0	0.044	-0.004	34.142	0.246	0.246	0.000	0.000	0.000	0.000
162	A	229	VAL	0	0.022	0.025	33.559	0.233	0.233	0.000	0.000	0.000	0.000
163	A	230	PRO	0	0.011	0.013	33.481	0.241	0.241	0.000	0.000	0.000	0.000
164	A	231	LEU	0	0.011	0.000	36.049	0.237	0.237	0.000	0.000	0.000	0.000
165	A	232	ILE	0	-0.020	-0.002	39.054	0.242	0.242	0.000	0.000	0.000	0.000
166	A	233	LYS	1	0.968	0.995	33.870	9.016	9.016	0.000	0.000	0.000	0.000
167	A	234	ALA	0	-0.035	-0.003	39.891	0.154	0.154	0.000	0.000	0.000	0.000
168	A	235	LYS	1	0.891	0.940	41.530	6.925	6.925	0.000	0.000	0.000	0.000
169	A	236	LEU	0	0.032	0.021	41.005	0.161	0.161	0.000	0.000	0.000	0.000
170	A	237	ILE	0	-0.025	-0.008	41.078	0.104	0.104	0.000	0.000	0.000	0.000
171	A	238	LYS	1	0.906	0.956	44.916	6.098	6.098	0.000	0.000	0.000	0.000
172	A	239	VAL	0	0.037	0.010	44.009	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	240	SER	0	-0.028	-0.006	46.043	0.002	0.002	0.000	0.000	0.000	0.000
174	A	241	ASN	0	-0.054	-0.031	48.307	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	242	ILE	0	0.062	0.044	41.735	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	243	ILE	0	-0.012	-0.011	44.513	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	244	ILE	0	0.000	-0.007	38.156	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	245	ASP	-1	-0.854	-0.919	40.715	-7.687	-7.687	0.000	0.000	0.000	0.000
179	A	246	ALA	0	-0.028	-0.023	35.195	-0.138	-0.138	0.000	0.000	0.000	0.000
180	A	247	LYS	1	0.875	0.947	35.267	8.305	8.305	0.000	0.000	0.000	0.000
181	A	248	SER	0	0.008	-0.005	30.635	-0.403	-0.403	0.000	0.000	0.000	0.000
182	A	249	GLY	0	0.009	0.026	29.617	0.239	0.239	0.000	0.000	0.000	0.000
183	A	250	VAL	0	0.083	0.022	30.011	-0.154	-0.154	0.000	0.000	0.000	0.000
184	A	251	SER	0	-0.029	-0.010	25.013	-0.211	-0.211	0.000	0.000	0.000	0.000
185	A	252	GLY	0	0.009	0.000	26.361	-0.342	-0.342	0.000	0.000	0.000	0.000
186	A	253	ALA	0	-0.035	-0.002	27.900	0.059	0.059	0.000	0.000	0.000	0.000
187	A	254	GLY	0	-0.027	-0.007	25.997	0.081	0.081	0.000	0.000	0.000	0.000
188	A	255	ARG	1	0.832	0.903	21.552	13.996	13.996	0.000	0.000	0.000	0.000
189	A	256	GLY	0	-0.049	-0.017	26.467	0.090	0.090	0.000	0.000	0.000	0.000
190	A	257	ALA	0	0.007	0.000	29.399	0.118	0.118	0.000	0.000	0.000	0.000
191	A	258	LYS	1	0.949	0.959	31.914	9.901	9.901	0.000	0.000	0.000	0.000
192	A	259	GLU	-1	-0.865	-0.929	35.009	-7.737	-7.737	0.000	0.000	0.000	0.000
193	A	260	ALA	0	0.043	0.011	37.222	-0.059	-0.059	0.000	0.000	0.000	0.000
194	A	261	ASN	0	-0.018	-0.012	32.283	0.167	0.167	0.000	0.000	0.000	0.000
195	A	262	LEU	0	-0.003	0.014	33.297	-0.356	-0.356	0.000	0.000	0.000	0.000
196	A	263	TYR	0	0.010	-0.005	32.797	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	264	THR	0	-0.005	-0.021	35.041	0.003	0.003	0.000	0.000	0.000	0.000
198	A	265	GLU	-1	-0.945	-0.953	38.008	-7.479	-7.479	0.000	0.000	0.000	0.000
199	A	266	ILE	0	-0.074	-0.015	34.226	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	267	ALA	0	-0.055	-0.044	36.192	0.000	0.000	0.000	0.000	0.000	0.000
201	A	268	GLU	-1	-0.956	-0.982	37.418	-7.844	-7.844	0.000	0.000	0.000	0.000
202	A	269	GLY	0	0.045	0.026	39.341	0.262	0.262	0.000	0.000	0.000	0.000
203	A	270	ILE	0	-0.039	-0.021	38.515	-0.270	-0.270	0.000	0.000	0.000	0.000
204	A	271	HIS	0	0.010	0.009	38.708	0.283	0.283	0.000	0.000	0.000	0.000
205	A	272	ALA	0	0.061	0.040	40.032	-0.242	-0.242	0.000	0.000	0.000	0.000
206	A	273	TYR	0	-0.007	-0.014	34.048	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	274	GLY	0	0.010	-0.006	39.888	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	275	ILE	0	0.015	0.006	40.862	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	276	LYS	1	0.944	0.982	43.933	6.607	6.607	0.000	0.000	0.000	0.000
210	A	277	GLY	0	0.076	0.032	42.571	0.122	0.122	0.000	0.000	0.000	0.000
211	A	278	HIS	0	-0.003	0.016	33.811	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	279	ARG	1	0.978	0.975	33.604	9.083	9.083	0.000	0.000	0.000	0.000
213	A	280	HIS	0	0.031	0.002	30.395	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	281	VAL	0	0.002	0.015	35.114	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	282	PRO	0	0.061	0.047	37.237	0.012	0.012	0.000	0.000	0.000	0.000
216	A	283	GLU	-1	-0.722	-0.835	30.541	-10.500	-10.500	0.000	0.000	0.000	0.000
217	A	284	ILE	0	-0.025	-0.021	34.963	-0.067	-0.067	0.000	0.000	0.000	0.000
218	A	285	GLU	-1	-0.840	-0.934	36.326	-7.404	-7.404	0.000	0.000	0.000	0.000
219	A	286	GLN	0	0.012	0.017	34.205	0.304	0.304	0.000	0.000	0.000	0.000
220	A	287	GLY	0	0.049	0.023	35.194	0.057	0.057	0.000	0.000	0.000	0.000
221	A	288	LEU	0	-0.057	-0.042	35.991	0.092	0.092	0.000	0.000	0.000	0.000
222	A	289	SER	0	-0.002	-0.005	38.849	0.256	0.256	0.000	0.000	0.000	0.000
223	A	290	GLU	-1	-0.961	-0.966	35.131	-8.723	-8.723	0.000	0.000	0.000	0.000
224	A	291	ALA	0	-0.058	-0.031	37.272	0.068	0.068	0.000	0.000	0.000	0.000
225	A	292	ALA	0	-0.023	-0.026	39.065	0.123	0.123	0.000	0.000	0.000	0.000
226	A	293	GLU	-1	-0.977	-0.965	42.260	-6.934	-6.934	0.000	0.000	0.000	0.000
227	A	294	SER	0	-0.047	-0.030	43.997	0.229	0.229	0.000	0.000	0.000	0.000
228	A	295	LYS	1	0.910	0.971	43.751	7.125	7.125	0.000	0.000	0.000	0.000
229	A	296	VAL	0	-0.017	-0.018	42.596	0.141	0.141	0.000	0.000	0.000	0.000
230	A	297	THR	0	-0.024	-0.020	43.967	-0.129	-0.129	0.000	0.000	0.000	0.000
231	A	298	ILE	0	-0.050	-0.020	39.763	0.099	0.099	0.000	0.000	0.000	0.000
232	A	299	SER	0	-0.036	-0.006	44.158	0.037	0.037	0.000	0.000	0.000	0.000
233	A	300	PHE	0	0.015	-0.007	35.510	-0.102	-0.102	0.000	0.000	0.000	0.000
234	A	301	THR	0	0.009	0.003	41.035	0.113	0.113	0.000	0.000	0.000	0.000
235	A	302	PRO	0	-0.042	0.005	36.568	-0.074	-0.074	0.000	0.000	0.000	0.000
236	A	303	ASN	0	-0.009	-0.028	37.175	0.381	0.381	0.000	0.000	0.000	0.000
237	A	304	LEU	0	-0.042	-0.009	33.228	-0.306	-0.306	0.000	0.000	0.000	0.000
238	A	305	ILE	0	0.015	-0.004	33.941	0.224	0.224	0.000	0.000	0.000	0.000
239	A	306	CYS	0	0.022	0.036	33.981	-0.235	-0.235	0.000	0.000	0.000	0.000
240	A	307	MET	0	-0.045	-0.021	30.630	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	308	LYS	1	0.960	0.984	24.673	12.169	12.169	0.000	0.000	0.000	0.000
242	A	309	ARG	1	0.793	0.890	19.370	14.850	14.850	0.000	0.000	0.000	0.000
243	A	310	GLY	0	0.017	0.017	26.567	0.236	0.236	0.000	0.000	0.000	0.000
244	A	311	MET	0	-0.021	-0.018	27.974	0.133	0.133	0.000	0.000	0.000	0.000
245	A	312	GLN	0	0.015	0.001	30.349	-0.291	-0.291	0.000	0.000	0.000	0.000
246	A	313	SER	0	-0.016	-0.016	33.350	0.239	0.239	0.000	0.000	0.000	0.000
247	A	314	THR	0	-0.037	-0.021	35.540	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	315	MET	0	-0.017	0.004	35.360	0.063	0.063	0.000	0.000	0.000	0.000
249	A	316	PHE	0	0.036	0.017	40.575	0.019	0.019	0.000	0.000	0.000	0.000
250	A	317	VAL	0	0.020	0.008	41.950	0.088	0.088	0.000	0.000	0.000	0.000
251	A	318	GLU	-1	-0.836	-0.931	45.017	-6.130	-6.130	0.000	0.000	0.000	0.000
252	A	319	MET	0	-0.021	0.006	45.583	-0.155	-0.155	0.000	0.000	0.000	0.000
253	A	320	ALA	0	-0.001	0.000	47.399	0.155	0.155	0.000	0.000	0.000	0.000
254	A	321	PRO	0	-0.002	-0.030	49.281	0.022	0.022	0.000	0.000	0.000	0.000
255	A	322	GLY	0	-0.019	-0.007	51.473	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	323	VAL	0	-0.008	0.022	45.633	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	324	THR	0	-0.011	-0.005	47.053	0.008	0.008	0.000	0.000	0.000	0.000
258	A	325	ALA	0	0.091	0.015	43.939	-0.126	-0.126	0.000	0.000	0.000	0.000
259	A	326	ASN	0	0.004	-0.004	42.629	-0.316	-0.316	0.000	0.000	0.000	0.000
260	A	327	ASP	-1	-0.814	-0.902	42.113	-6.802	-6.802	0.000	0.000	0.000	0.000
261	A	328	LEU	0	-0.021	-0.017	40.605	-0.164	-0.164	0.000	0.000	0.000	0.000
262	A	329	TYR	0	-0.058	-0.052	35.826	-0.192	-0.192	0.000	0.000	0.000	0.000
263	A	330	GLN	0	-0.010	-0.023	37.384	-0.316	-0.316	0.000	0.000	0.000	0.000
264	A	331	HIS	0	0.051	0.037	37.343	-0.057	-0.057	0.000	0.000	0.000	0.000
265	A	332	LEU	0	-0.012	0.017	34.200	-0.233	-0.233	0.000	0.000	0.000	0.000
266	A	333	LYS	1	0.920	0.964	33.047	7.990	7.990	0.000	0.000	0.000	0.000
267	A	334	SER	0	-0.036	-0.014	32.559	-0.229	-0.229	0.000	0.000	0.000	0.000
268	A	335	THR	0	-0.041	-0.043	31.450	-0.113	-0.113	0.000	0.000	0.000	0.000
269	A	336	TYR	0	-0.091	-0.096	27.960	-0.289	-0.289	0.000	0.000	0.000	0.000
270	A	337	GLU	-1	-0.940	-0.956	28.134	-9.312	-9.312	0.000	0.000	0.000	0.000
271	A	338	GLY	0	-0.042	-0.016	26.341	-0.182	-0.182	0.000	0.000	0.000	0.000
272	A	339	GLU	-1	-0.812	-0.888	23.999	-12.281	-12.281	0.000	0.000	0.000	0.000
273	A	340	GLU	-1	-0.859	-0.910	17.924	-15.223	-15.223	0.000	0.000	0.000	0.000
274	A	341	PHE	0	-0.026	-0.036	16.241	-0.039	-0.039	0.000	0.000	0.000	0.000
275	A	342	VAL	0	-0.007	0.008	22.333	0.144	0.144	0.000	0.000	0.000	0.000
276	A	343	LYS	1	0.983	0.997	26.123	10.614	10.614	0.000	0.000	0.000	0.000
277	A	344	LEU	0	-0.006	0.012	28.132	0.077	0.077	0.000	0.000	0.000	0.000
278	A	345	LEU	0	-0.067	-0.030	30.106	-0.040	-0.040	0.000	0.000	0.000	0.000
279	A	346	ASN	0	0.073	0.036	32.851	0.192	0.192	0.000	0.000	0.000	0.000
280	A	347	GLY	0	0.015	0.003	35.383	0.041	0.041	0.000	0.000	0.000	0.000
281	A	348	SER	0	0.033	0.022	38.929	-0.077	-0.077	0.000	0.000	0.000	0.000
282	A	349	SER	0	-0.006	0.001	34.971	0.017	0.017	0.000	0.000	0.000	0.000
283	A	350	VAL	0	0.034	0.025	36.447	-0.073	-0.073	0.000	0.000	0.000	0.000
284	A	351	PRO	0	0.003	0.000	31.870	-0.162	-0.162	0.000	0.000	0.000	0.000
285	A	352	HIS	0	0.038	0.036	31.453	0.013	0.013	0.000	0.000	0.000	0.000
286	A	353	THR	0	0.047	0.015	29.747	-0.282	-0.282	0.000	0.000	0.000	0.000
287	A	354	ARG	1	0.891	0.932	28.059	9.010	9.010	0.000	0.000	0.000	0.000
288	A	355	HIS	0	-0.008	-0.013	27.192	-0.289	-0.289	0.000	0.000	0.000	0.000
289	A	356	VAL	0	0.062	0.059	24.365	-0.180	-0.180	0.000	0.000	0.000	0.000
290	A	357	VAL	0	-0.013	0.001	22.953	-0.596	-0.596	0.000	0.000	0.000	0.000
291	A	358	GLY	0	-0.023	-0.022	19.780	-0.165	-0.165	0.000	0.000	0.000	0.000
292	A	359	SER	0	-0.026	-0.015	18.303	-0.835	-0.835	0.000	0.000	0.000	0.000
293	A	360	ASN	0	0.033	-0.016	17.925	0.278	0.278	0.000	0.000	0.000	0.000
294	A	361	TYR	0	-0.001	0.021	19.977	0.213	0.213	0.000	0.000	0.000	0.000
295	A	362	CYS	0	-0.018	-0.001	22.998	0.215	0.215	0.000	0.000	0.000	0.000
296	A	363	PHE	0	-0.049	-0.017	25.094	0.139	0.139	0.000	0.000	0.000	0.000
297	A	364	MET	0	0.031	0.001	29.109	0.243	0.243	0.000	0.000	0.000	0.000
298	A	365	ASN	0	-0.020	-0.032	32.603	0.060	0.060	0.000	0.000	0.000	0.000
299	A	366	VAL	0	-0.015	0.005	36.031	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	367	PHE	0	-0.059	-0.035	38.220	0.033	0.033	0.000	0.000	0.000	0.000
301	A	368	GLU	-1	-0.919	-0.961	42.784	-6.325	-6.325	0.000	0.000	0.000	0.000
302	A	369	ASP	-1	-0.874	-0.924	46.454	-6.579	-6.579	0.000	0.000	0.000	0.000
303	A	370	ARG	1	0.948	0.972	48.270	5.874	5.874	0.000	0.000	0.000	0.000
304	A	371	ILE	0	-0.060	-0.033	51.390	0.165	0.165	0.000	0.000	0.000	0.000
305	A	372	PRO	0	0.038	0.001	51.733	-0.097	-0.097	0.000	0.000	0.000	0.000
306	A	373	GLY	0	0.027	0.020	51.481	0.031	0.031	0.000	0.000	0.000	0.000
307	A	374	ARG	1	0.817	0.923	47.177	6.435	6.435	0.000	0.000	0.000	0.000
308	A	375	ALA	0	0.018	0.001	43.764	0.019	0.019	0.000	0.000	0.000	0.000
309	A	376	ILE	0	-0.033	-0.012	41.431	-0.046	-0.046	0.000	0.000	0.000	0.000
310	A	377	ILE	0	0.025	0.019	36.614	-0.073	-0.073	0.000	0.000	0.000	0.000
311	A	378	ILE	0	-0.031	-0.014	34.966	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	379	SER	0	0.006	0.000	31.540	-0.226	-0.226	0.000	0.000	0.000	0.000
313	A	380	VAL	0	-0.024	-0.014	28.979	0.073	0.073	0.000	0.000	0.000	0.000
314	A	381	ILE	0	0.042	0.023	25.596	-0.204	-0.204	0.000	0.000	0.000	0.000
315	A	382	ASP	-1	-0.713	-0.831	22.117	-13.607	-13.607	0.000	0.000	0.000	0.000
316	A	383	ASN	0	0.008	-0.035	23.792	-0.365	-0.365	0.000	0.000	0.000	0.000
317	A	384	LEU	0	-0.016	-0.012	20.817	-0.073	-0.073	0.000	0.000	0.000	0.000
318	A	385	VAL	0	0.003	0.021	17.821	-0.734	-0.734	0.000	0.000	0.000	0.000
319	A	386	LYS	1	0.817	0.912	20.180	13.239	13.239	0.000	0.000	0.000	0.000
320	A	387	GLY	0	-0.051	-0.029	22.258	0.370	0.370	0.000	0.000	0.000	0.000
321	A	388	ALA	0	-0.012	-0.027	21.760	0.330	0.330	0.000	0.000	0.000	0.000
322	A	389	SER	0	0.049	0.011	16.442	0.045	0.045	0.000	0.000	0.000	0.000
323	A	390	GLY	0	0.012	0.009	16.701	-0.993	-0.993	0.000	0.000	0.000	0.000
324	A	391	GLN	0	0.057	0.042	17.406	-0.290	-0.290	0.000	0.000	0.000	0.000
325	A	392	ALA	0	-0.010	0.006	17.669	0.008	0.008	0.000	0.000	0.000	0.000
326	A	393	VAL	0	0.018	-0.009	12.443	-0.397	-0.397	0.000	0.000	0.000	0.000
327	A	394	GLN	0	-0.031	-0.004	14.672	-0.456	-0.456	0.000	0.000	0.000	0.000
328	A	395	ASN	0	-0.001	0.007	16.673	0.423	0.423	0.000	0.000	0.000	0.000
329	A	396	LEU	0	0.054	0.032	13.040	0.245	0.245	0.000	0.000	0.000	0.000
330	A	397	ASN	0	-0.006	0.020	11.418	-1.787	-1.787	0.000	0.000	0.000	0.000
331	A	398	LEU	0	-0.031	0.000	13.889	0.182	0.182	0.000	0.000	0.000	0.000
332	A	399	MET	0	-0.055	-0.017	17.295	0.093	0.093	0.000	0.000	0.000	0.000
333	A	400	MET	0	-0.057	-0.029	12.842	0.707	0.707	0.000	0.000	0.000	0.000
334	A	401	GLY	0	-0.018	0.009	14.284	-0.298	-0.298	0.000	0.000	0.000	0.000
335	A	402	LEU	0	-0.049	-0.018	8.943	-0.225	-0.225	0.000	0.000	0.000	0.000
336	A	403	PRO	0	0.023	0.008	11.365	1.082	1.082	0.000	0.000	0.000	0.000
337	A	404	GLU	-1	-0.716	-0.838	13.083	-15.234	-15.234	0.000	0.000	0.000	0.000
338	A	405	ASN	0	-0.077	-0.054	13.711	-1.345	-1.345	0.000	0.000	0.000	0.000
339	A	406	THR	0	0.030	-0.004	8.183	-0.562	-0.562	0.000	0.000	0.000	0.000
340	A	407	GLY	0	0.027	0.016	9.502	-0.599	-0.599	0.000	0.000	0.000	0.000
341	A	408	LEU	0	-0.111	-0.056	9.962	0.431	0.431	0.000	0.000	0.000	0.000
342	A	409	GLN	0	0.013	0.003	12.514	0.330	0.330	0.000	0.000	0.000	0.000
343	A	410	TYR	0	-0.076	-0.025	13.923	0.240	0.240	0.000	0.000	0.000	0.000
344	A	411	GLN	0	0.001	-0.014	15.225	1.295	1.295	0.000	0.000	0.000	0.000
345	A	412	PRO	0	-0.017	-0.009	18.740	-0.386	-0.386	0.000	0.000	0.000	0.000
346	A	413	LEU	0	-0.040	-0.002	19.993	0.034	0.034	0.000	0.000	0.000	0.000
347	A	414	PHE	0	-0.019	-0.024	22.100	0.567	0.567	0.000	0.000	0.000	0.000
348	A	415	PRO	0	0.010	0.016	25.389	-0.271	-0.271	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:68:LYS)