FMO DATABASE

FMODB ID: YNV12

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5505779.841287
FMO2-HF: Nuclear repulsion	5371464.241395
FMO2-HF: Total energy	-134315.599892
FMO2-MP2: Total energy	-134706.335467

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.
-128.199	-121.844	10.14	-7.784	-8.707	-0.052

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 : 0.945 / q_NPA : 0.974

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	-0.030	-0.023	3.825	-2.997	-0.511	-0.031	-1.297	-1.158	0.006
4	A	71	GLU	-1	-0.887	-0.942	6.690	-24.605	-24.605	0.000	0.000	0.000	0.000
5	A	72	GLU	-1	-0.870	-0.919	3.828	-53.779	-53.183	0.003	-0.203	-0.396	-0.001
6	A	73	VAL	0	0.032	0.020	6.583	3.674	3.674	0.000	0.000	0.000	0.000
7	A	74	ARG	1	0.859	0.913	7.497	22.269	22.269	0.000	0.000	0.000	0.000
8	A	75	ILE	0	0.019	0.009	8.227	2.642	2.642	0.000	0.000	0.000	0.000
9	A	76	ALA	0	0.039	0.026	10.372	-0.759	-0.759	0.000	0.000	0.000	0.000
10	A	77	VAL	0	-0.030	-0.025	11.826	0.399	0.399	0.000	0.000	0.000	0.000
11	A	78	LEU	0	0.037	0.010	14.675	0.346	0.346	0.000	0.000	0.000	0.000
12	A	79	GLY	0	0.024	0.021	18.347	0.357	0.357	0.000	0.000	0.000	0.000
13	A	80	ALA	0	-0.010	-0.018	15.025	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	81	SER	0	-0.001	-0.008	16.980	-0.401	-0.401	0.000	0.000	0.000	0.000
15	A	82	GLY	0	0.003	0.006	19.476	0.558	0.558	0.000	0.000	0.000	0.000
16	A	83	TYR	0	0.016	-0.023	18.603	-0.814	-0.814	0.000	0.000	0.000	0.000
17	A	84	THR	0	0.016	0.012	17.865	-0.602	-0.602	0.000	0.000	0.000	0.000
18	A	85	GLY	0	0.078	0.041	15.405	-0.861	-0.861	0.000	0.000	0.000	0.000
19	A	86	ALA	0	0.005	0.007	13.744	-1.545	-1.545	0.000	0.000	0.000	0.000
20	A	87	GLU	-1	-0.756	-0.845	13.320	-19.879	-19.879	0.000	0.000	0.000	0.000
21	A	88	ILE	0	0.023	0.020	11.128	-1.166	-1.166	0.000	0.000	0.000	0.000
22	A	89	VAL	0	0.001	0.003	8.745	-2.482	-2.482	0.000	0.000	0.000	0.000
23	A	90	ARG	1	0.775	0.872	8.423	17.192	17.192	0.000	0.000	0.000	0.000
24	A	91	LEU	0	-0.022	-0.013	9.470	-1.503	-1.503	0.000	0.000	0.000	0.000
25	A	92	LEU	0	0.032	0.005	6.604	-1.396	-1.396	0.000	0.000	0.000	0.000
26	A	93	ALA	0	-0.049	0.010	4.372	-8.052	-7.949	-0.001	-0.004	-0.098	0.000
27	A	94	ASN	0	-0.092	-0.053	5.150	-4.064	-3.983	-0.001	-0.001	-0.079	0.000
28	A	95	HIS	0	-0.010	-0.013	5.799	-1.331	-1.331	0.000	0.000	0.000	0.000
29	A	96	PRO	0	-0.041	-0.009	2.450	-12.096	-10.545	1.046	-0.966	-1.630	-0.003
30	A	97	GLN	0	0.055	0.027	2.158	-10.026	-9.204	6.985	-4.541	-3.266	-0.047
31	A	98	PHE	0	-0.004	-0.015	4.844	-1.030	-0.886	-0.001	-0.013	-0.129	0.000
32	A	99	ARG	1	0.841	0.912	2.166	42.174	42.702	2.141	-0.755	-1.913	-0.007
33	A	100	ILE	0	-0.019	-0.007	4.908	5.898	5.942	-0.001	-0.004	-0.038	0.000
34	A	101	LYS	1	0.774	0.876	5.104	40.064	40.064	0.000	0.000	0.000	0.000
35	A	102	VAL	0	0.032	0.022	9.623	1.800	1.800	0.000	0.000	0.000	0.000
36	A	103	MET	0	-0.001	0.018	11.693	-0.658	-0.658	0.000	0.000	0.000	0.000
37	A	104	THR	0	0.048	0.029	14.636	0.622	0.622	0.000	0.000	0.000	0.000
38	A	105	ALA	0	-0.038	-0.026	18.397	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	106	ASP	-1	-0.857	-0.919	21.017	-12.292	-12.292	0.000	0.000	0.000	0.000
40	A	107	ARG	1	0.902	0.947	24.765	10.586	10.586	0.000	0.000	0.000	0.000
41	A	108	LYS	1	0.787	0.856	22.137	13.202	13.202	0.000	0.000	0.000	0.000
42	A	109	ALA	0	0.012	0.027	21.462	-0.678	-0.678	0.000	0.000	0.000	0.000
43	A	110	GLY	0	0.016	0.002	20.689	0.563	0.563	0.000	0.000	0.000	0.000
44	A	111	GLU	-1	-0.804	-0.883	20.376	-13.597	-13.597	0.000	0.000	0.000	0.000
45	A	112	GLN	0	0.043	0.025	15.572	-0.824	-0.824	0.000	0.000	0.000	0.000
46	A	113	PHE	0	0.094	0.029	13.233	0.590	0.590	0.000	0.000	0.000	0.000
47	A	114	GLY	0	0.029	0.015	14.917	0.364	0.364	0.000	0.000	0.000	0.000
48	A	115	SER	0	-0.020	-0.019	15.660	0.662	0.662	0.000	0.000	0.000	0.000
49	A	116	VAL	0	-0.042	0.001	18.022	0.861	0.861	0.000	0.000	0.000	0.000
50	A	117	PHE	0	-0.029	-0.026	15.956	1.114	1.114	0.000	0.000	0.000	0.000
51	A	118	PRO	0	0.076	0.038	16.199	-1.034	-1.034	0.000	0.000	0.000	0.000
52	A	119	HIS	0	-0.023	-0.004	15.413	0.189	0.189	0.000	0.000	0.000	0.000
53	A	120	LEU	0	-0.012	-0.016	10.760	-0.854	-0.854	0.000	0.000	0.000	0.000
54	A	121	ILE	0	-0.006	-0.002	12.033	-1.534	-1.534	0.000	0.000	0.000	0.000
55	A	122	THR	0	-0.020	-0.005	11.318	-0.500	-0.500	0.000	0.000	0.000	0.000
56	A	123	GLN	0	-0.051	-0.020	6.578	-6.291	-6.291	0.000	0.000	0.000	0.000
57	A	124	ASP	-1	-0.820	-0.890	5.968	-37.138	-37.138	0.000	0.000	0.000	0.000
58	A	125	LEU	0	-0.021	-0.018	6.839	-4.314	-4.314	0.000	0.000	0.000	0.000
59	A	126	PRO	0	0.012	0.022	9.247	1.865	1.865	0.000	0.000	0.000	0.000
60	A	127	ASN	0	-0.037	-0.038	12.050	-0.332	-0.332	0.000	0.000	0.000	0.000
61	A	128	LEU	0	-0.030	-0.005	15.513	-0.189	-0.189	0.000	0.000	0.000	0.000
62	A	129	VAL	0	0.031	0.028	17.364	0.859	0.859	0.000	0.000	0.000	0.000
63	A	130	ALA	0	0.026	0.002	19.717	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	131	VAL	0	0.052	0.008	21.185	-0.325	-0.325	0.000	0.000	0.000	0.000
65	A	132	LYS	1	0.852	0.917	22.246	11.703	11.703	0.000	0.000	0.000	0.000
66	A	133	ASP	-1	-0.896	-0.949	22.062	-12.332	-12.332	0.000	0.000	0.000	0.000
67	A	134	ALA	0	-0.029	0.004	18.537	-0.622	-0.622	0.000	0.000	0.000	0.000
68	A	135	ASP	-1	-0.843	-0.891	17.605	-15.131	-15.131	0.000	0.000	0.000	0.000
69	A	136	PHE	0	0.016	-0.033	16.582	-1.050	-1.050	0.000	0.000	0.000	0.000
70	A	137	SER	0	-0.035	-0.024	17.318	-0.517	-0.517	0.000	0.000	0.000	0.000
71	A	138	ASN	0	-0.033	-0.019	13.425	-0.839	-0.839	0.000	0.000	0.000	0.000
72	A	139	VAL	0	-0.048	-0.019	12.907	-1.980	-1.980	0.000	0.000	0.000	0.000
73	A	140	ASP	-1	-0.787	-0.867	11.367	-23.075	-23.075	0.000	0.000	0.000	0.000
74	A	141	ALA	0	0.005	-0.010	12.782	1.268	1.268	0.000	0.000	0.000	0.000
75	A	142	VAL	0	-0.021	-0.019	13.707	-1.035	-1.035	0.000	0.000	0.000	0.000
76	A	143	PHE	0	-0.013	0.003	11.770	0.573	0.573	0.000	0.000	0.000	0.000
77	A	144	CYS	0	-0.018	-0.010	16.419	0.059	0.059	0.000	0.000	0.000	0.000
78	A	145	CSO	0	-0.034	-0.003	19.628	0.576	0.576	0.000	0.000	0.000	0.000
79	A	146	LEU	0	0.057	0.018	21.257	0.010	0.010	0.000	0.000	0.000	0.000
80	A	147	PRO	0	-0.047	-0.029	24.422	0.207	0.207	0.000	0.000	0.000	0.000
81	A	148	HIS	0	0.035	0.023	28.043	0.093	0.093	0.000	0.000	0.000	0.000
82	A	149	GLY	0	0.012	-0.005	29.992	0.356	0.356	0.000	0.000	0.000	0.000
83	A	150	THR	0	-0.037	-0.038	27.319	0.178	0.178	0.000	0.000	0.000	0.000
84	A	151	THR	0	-0.028	-0.015	24.549	-0.194	-0.194	0.000	0.000	0.000	0.000
85	A	152	GLN	0	0.011	0.016	26.967	0.017	0.017	0.000	0.000	0.000	0.000
86	A	153	GLU	-1	-0.983	-0.979	29.374	-10.460	-10.460	0.000	0.000	0.000	0.000
87	A	154	ILE	0	0.029	-0.001	23.523	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	155	ILE	0	0.000	-0.006	23.274	-0.264	-0.264	0.000	0.000	0.000	0.000
89	A	156	LYS	1	0.801	0.892	25.362	9.326	9.326	0.000	0.000	0.000	0.000
90	A	157	GLY	0	-0.054	-0.012	27.638	0.216	0.216	0.000	0.000	0.000	0.000
91	A	158	LEU	0	-0.044	-0.010	20.783	-0.286	-0.286	0.000	0.000	0.000	0.000
92	A	159	PRO	0	-0.011	-0.008	20.927	0.356	0.356	0.000	0.000	0.000	0.000
93	A	160	GLN	0	0.026	0.022	23.398	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	161	GLU	-1	-0.904	-0.948	20.287	-13.501	-13.501	0.000	0.000	0.000	0.000
95	A	162	LEU	0	-0.013	0.002	17.089	-0.923	-0.923	0.000	0.000	0.000	0.000
96	A	163	LYS	1	0.897	0.959	16.612	16.870	16.870	0.000	0.000	0.000	0.000
97	A	164	ILE	0	-0.001	-0.011	17.413	-0.945	-0.945	0.000	0.000	0.000	0.000
98	A	165	VAL	0	0.023	0.020	17.792	0.597	0.597	0.000	0.000	0.000	0.000
99	A	166	ASP	-1	-0.732	-0.867	19.311	-13.581	-13.581	0.000	0.000	0.000	0.000
100	A	167	LEU	0	-0.051	-0.040	17.649	0.199	0.199	0.000	0.000	0.000	0.000
101	A	168	SER	0	-0.118	-0.058	21.983	0.605	0.605	0.000	0.000	0.000	0.000
102	A	169	ALA	0	0.026	-0.016	25.256	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	170	ASP	-1	-0.787	-0.882	28.023	-10.221	-10.221	0.000	0.000	0.000	0.000
104	A	171	PHE	0	0.043	0.019	26.959	0.298	0.298	0.000	0.000	0.000	0.000
105	A	172	ARG	1	0.767	0.905	25.431	11.738	11.738	0.000	0.000	0.000	0.000
106	A	173	LEU	0	-0.020	0.004	30.412	0.090	0.090	0.000	0.000	0.000	0.000
107	A	174	ARG	1	0.840	0.875	33.317	9.256	9.256	0.000	0.000	0.000	0.000
108	A	175	ASP	-1	-0.835	-0.903	36.080	-7.565	-7.565	0.000	0.000	0.000	0.000
109	A	176	ILE	0	0.023	-0.007	36.868	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	177	ASN	0	-0.053	-0.032	39.129	0.025	0.025	0.000	0.000	0.000	0.000
111	A	178	GLU	-1	-0.869	-0.942	38.716	-8.170	-8.170	0.000	0.000	0.000	0.000
112	A	179	TYR	0	-0.036	-0.041	32.098	0.007	0.007	0.000	0.000	0.000	0.000
113	A	180	ALA	0	0.021	-0.008	37.475	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	181	GLU	-1	-0.987	-0.973	39.596	-7.256	-7.256	0.000	0.000	0.000	0.000
115	A	182	TRP	0	-0.050	-0.027	37.808	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	183	TYR	0	-0.054	-0.049	31.764	-0.336	-0.336	0.000	0.000	0.000	0.000
117	A	184	GLY	0	-0.047	0.000	36.889	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	185	HIS	0	-0.001	0.013	33.725	0.066	0.066	0.000	0.000	0.000	0.000
119	A	186	SER	0	0.053	0.024	38.304	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	187	HIS	0	0.014	0.000	32.486	0.012	0.012	0.000	0.000	0.000	0.000
121	A	188	ARG	1	0.884	0.944	33.436	9.541	9.541	0.000	0.000	0.000	0.000
122	A	189	ALA	0	-0.026	-0.013	31.655	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	190	PRO	0	0.033	0.019	33.326	-0.183	-0.183	0.000	0.000	0.000	0.000
124	A	191	GLU	-1	-0.771	-0.881	33.990	-9.257	-9.257	0.000	0.000	0.000	0.000
125	A	192	LEU	0	0.038	0.015	27.515	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	193	GLN	0	-0.034	-0.025	30.852	-0.258	-0.258	0.000	0.000	0.000	0.000
127	A	194	GLN	0	-0.067	-0.034	32.253	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	195	GLU	-1	-0.930	-0.955	28.671	-10.823	-10.823	0.000	0.000	0.000	0.000
129	A	196	ALA	0	-0.091	-0.031	27.593	-0.381	-0.381	0.000	0.000	0.000	0.000
130	A	197	VAL	0	0.020	0.012	26.257	0.353	0.353	0.000	0.000	0.000	0.000
131	A	198	TYR	0	-0.052	-0.051	26.420	-0.409	-0.409	0.000	0.000	0.000	0.000
132	A	199	GLY	0	0.076	-0.002	23.848	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	200	LEU	0	-0.027	-0.005	23.758	-0.463	-0.463	0.000	0.000	0.000	0.000
134	A	201	THR	0	0.006	-0.034	20.331	0.349	0.349	0.000	0.000	0.000	0.000
135	A	202	GLU	-1	-0.791	-0.880	22.801	-13.258	-13.258	0.000	0.000	0.000	0.000
136	A	203	VAL	0	-0.075	-0.030	25.590	0.429	0.429	0.000	0.000	0.000	0.000
137	A	204	LEU	0	-0.001	0.008	27.097	0.384	0.384	0.000	0.000	0.000	0.000
138	A	205	ARG	1	0.756	0.824	21.420	13.068	13.068	0.000	0.000	0.000	0.000
139	A	206	ASN	0	-0.069	-0.045	24.132	-0.414	-0.414	0.000	0.000	0.000	0.000
140	A	207	GLU	-1	-0.824	-0.924	26.151	-10.701	-10.701	0.000	0.000	0.000	0.000
141	A	208	ILE	0	-0.017	-0.012	21.439	-0.277	-0.277	0.000	0.000	0.000	0.000
142	A	209	ARG	1	0.909	0.969	19.884	13.332	13.332	0.000	0.000	0.000	0.000
143	A	210	ASN	0	-0.056	-0.032	21.545	-0.656	-0.656	0.000	0.000	0.000	0.000
144	A	211	ALA	0	0.004	0.028	23.858	0.262	0.262	0.000	0.000	0.000	0.000
145	A	212	ARG	1	0.874	0.945	22.419	11.907	11.907	0.000	0.000	0.000	0.000
146	A	213	LEU	0	0.014	0.003	21.938	-0.716	-0.716	0.000	0.000	0.000	0.000
147	A	214	VAL	0	0.016	0.005	21.761	0.448	0.448	0.000	0.000	0.000	0.000
148	A	215	ALA	0	0.021	0.016	23.165	-0.442	-0.442	0.000	0.000	0.000	0.000
149	A	216	ASN	0	0.004	-0.004	21.044	-0.092	-0.092	0.000	0.000	0.000	0.000
150	A	217	PRO	0	-0.024	0.018	23.509	0.303	0.303	0.000	0.000	0.000	0.000
151	A	218	GLY	0	-0.009	0.006	24.931	-0.426	-0.426	0.000	0.000	0.000	0.000
152	A	219	CYS	0	-0.040	-0.013	25.517	0.174	0.174	0.000	0.000	0.000	0.000
153	A	220	TYR	0	0.036	-0.027	26.983	0.057	0.057	0.000	0.000	0.000	0.000
154	A	221	PRO	0	0.018	0.007	29.563	0.164	0.164	0.000	0.000	0.000	0.000
155	A	222	THR	0	0.005	0.024	24.945	0.091	0.091	0.000	0.000	0.000	0.000
156	A	223	SER	0	-0.026	-0.006	28.286	0.231	0.231	0.000	0.000	0.000	0.000
157	A	224	ILE	0	0.034	0.011	29.956	0.235	0.235	0.000	0.000	0.000	0.000
158	A	225	GLN	0	0.022	-0.017	31.174	0.327	0.327	0.000	0.000	0.000	0.000
159	A	226	LEU	0	0.032	0.040	26.424	0.201	0.201	0.000	0.000	0.000	0.000
160	A	227	PRO	0	0.004	0.012	31.029	0.152	0.152	0.000	0.000	0.000	0.000
161	A	228	LEU	0	0.036	-0.006	34.043	0.265	0.265	0.000	0.000	0.000	0.000
162	A	229	VAL	0	0.015	0.016	33.720	0.250	0.250	0.000	0.000	0.000	0.000
163	A	230	PRO	0	0.005	0.007	33.285	0.247	0.247	0.000	0.000	0.000	0.000
164	A	231	LEU	0	0.010	0.006	35.993	0.245	0.245	0.000	0.000	0.000	0.000
165	A	232	ILE	0	-0.014	-0.003	38.995	0.255	0.255	0.000	0.000	0.000	0.000
166	A	233	LYS	1	0.951	0.986	34.071	9.249	9.249	0.000	0.000	0.000	0.000
167	A	234	ALA	0	-0.043	-0.011	39.758	0.159	0.159	0.000	0.000	0.000	0.000
168	A	235	LYS	1	0.831	0.914	41.472	7.449	7.449	0.000	0.000	0.000	0.000
169	A	236	LEU	0	0.030	0.020	40.780	0.167	0.167	0.000	0.000	0.000	0.000
170	A	237	ILE	0	-0.036	-0.015	40.796	0.106	0.106	0.000	0.000	0.000	0.000
171	A	238	LYS	1	0.854	0.920	44.859	6.303	6.303	0.000	0.000	0.000	0.000
172	A	239	VAL	0	0.029	0.002	43.627	-0.112	-0.112	0.000	0.000	0.000	0.000
173	A	240	SER	0	-0.015	0.002	45.772	0.008	0.008	0.000	0.000	0.000	0.000
174	A	241	ASN	0	-0.080	-0.061	47.836	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	242	ILE	0	0.057	0.048	41.118	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	243	ILE	0	-0.011	-0.012	43.617	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	244	ILE	0	-0.004	-0.008	37.281	-0.112	-0.112	0.000	0.000	0.000	0.000
178	A	245	ASP	-1	-0.801	-0.872	39.826	-7.919	-7.919	0.000	0.000	0.000	0.000
179	A	246	ALA	0	-0.027	-0.022	34.292	-0.151	-0.151	0.000	0.000	0.000	0.000
180	A	247	LYS	1	0.826	0.907	34.344	8.568	8.568	0.000	0.000	0.000	0.000
181	A	248	SER	0	0.002	-0.004	29.365	-0.423	-0.423	0.000	0.000	0.000	0.000
182	A	249	GLY	0	0.021	0.027	28.544	0.260	0.260	0.000	0.000	0.000	0.000
183	A	250	VAL	0	0.069	0.013	29.069	-0.156	-0.156	0.000	0.000	0.000	0.000
184	A	251	SER	0	-0.019	-0.024	23.909	-0.202	-0.202	0.000	0.000	0.000	0.000
185	A	252	GLY	0	-0.003	-0.004	25.337	-0.352	-0.352	0.000	0.000	0.000	0.000
186	A	253	ALA	0	-0.023	0.002	26.817	0.066	0.066	0.000	0.000	0.000	0.000
187	A	254	GLY	0	-0.025	-0.012	25.106	0.124	0.124	0.000	0.000	0.000	0.000
188	A	255	ARG	1	0.819	0.897	20.620	14.258	14.258	0.000	0.000	0.000	0.000
189	A	256	GLY	0	-0.040	-0.011	25.717	0.117	0.117	0.000	0.000	0.000	0.000
190	A	257	ALA	0	0.011	0.000	28.729	0.113	0.113	0.000	0.000	0.000	0.000
191	A	258	LYS	1	0.932	0.958	30.216	10.294	10.294	0.000	0.000	0.000	0.000
192	A	259	GLU	-1	-0.885	-0.939	34.297	-7.820	-7.820	0.000	0.000	0.000	0.000
193	A	260	ALA	0	0.045	0.010	36.393	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	261	ASN	0	-0.039	-0.021	30.705	0.162	0.162	0.000	0.000	0.000	0.000
195	A	262	LEU	0	0.002	0.015	32.424	-0.363	-0.363	0.000	0.000	0.000	0.000
196	A	263	TYR	0	0.003	-0.013	31.861	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	264	THR	0	-0.054	-0.060	34.171	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	265	GLU	-1	-0.862	-0.893	37.170	-7.638	-7.638	0.000	0.000	0.000	0.000
199	A	266	ILE	0	-0.099	-0.033	33.034	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	267	ALA	0	-0.053	-0.040	35.191	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	268	GLU	-1	-0.947	-0.974	36.407	-8.110	-8.110	0.000	0.000	0.000	0.000
202	A	269	GLY	0	0.039	0.024	38.247	0.275	0.275	0.000	0.000	0.000	0.000
203	A	270	ILE	0	-0.048	-0.025	37.314	-0.285	-0.285	0.000	0.000	0.000	0.000
204	A	271	HIS	0	0.020	0.017	37.695	0.315	0.315	0.000	0.000	0.000	0.000
205	A	272	ALA	0	0.054	0.034	38.914	-0.254	-0.254	0.000	0.000	0.000	0.000
206	A	273	TYR	0	-0.003	-0.019	32.745	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	274	GLY	0	0.011	-0.003	38.809	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	275	ILE	0	0.011	0.002	39.789	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	276	LYS	1	0.942	0.979	42.893	6.725	6.725	0.000	0.000	0.000	0.000
210	A	277	GLY	0	0.076	0.038	41.548	0.132	0.132	0.000	0.000	0.000	0.000
211	A	278	HIS	0	0.001	0.016	32.770	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	279	ARG	1	0.959	0.965	32.917	9.191	9.191	0.000	0.000	0.000	0.000
213	A	280	HIS	0	0.018	-0.008	29.384	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	281	VAL	0	0.000	0.014	34.157	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	282	PRO	0	0.064	0.050	36.607	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	283	GLU	-1	-0.721	-0.831	29.673	-10.865	-10.865	0.000	0.000	0.000	0.000
217	A	284	ILE	0	-0.021	-0.018	34.092	-0.074	-0.074	0.000	0.000	0.000	0.000
218	A	285	GLU	-1	-0.803	-0.905	35.479	-7.562	-7.562	0.000	0.000	0.000	0.000
219	A	286	GLN	0	0.009	0.031	33.439	0.276	0.276	0.000	0.000	0.000	0.000
220	A	287	GLY	0	0.051	0.029	34.753	0.056	0.056	0.000	0.000	0.000	0.000
221	A	288	LEU	0	-0.045	-0.039	35.617	0.086	0.086	0.000	0.000	0.000	0.000
222	A	289	SER	0	-0.007	-0.031	38.539	0.259	0.259	0.000	0.000	0.000	0.000
223	A	290	GLU	-1	-0.846	-0.868	35.139	-8.968	-8.968	0.000	0.000	0.000	0.000
224	A	291	ALA	0	-0.065	-0.036	37.233	0.071	0.071	0.000	0.000	0.000	0.000
225	A	292	ALA	0	-0.018	-0.021	39.026	0.125	0.125	0.000	0.000	0.000	0.000
226	A	293	GLU	-1	-0.921	-0.937	42.232	-7.075	-7.075	0.000	0.000	0.000	0.000
227	A	294	SER	0	-0.028	-0.019	43.965	0.236	0.236	0.000	0.000	0.000	0.000
228	A	295	LYS	1	0.871	0.938	42.630	7.311	7.311	0.000	0.000	0.000	0.000
229	A	296	VAL	0	-0.005	-0.005	42.082	0.147	0.147	0.000	0.000	0.000	0.000
230	A	297	THR	0	-0.018	-0.011	43.205	-0.081	-0.081	0.000	0.000	0.000	0.000
231	A	298	ILE	0	-0.049	-0.024	38.779	0.099	0.099	0.000	0.000	0.000	0.000
232	A	299	SER	0	-0.004	0.006	43.295	0.114	0.114	0.000	0.000	0.000	0.000
233	A	300	PHE	0	-0.013	-0.019	34.621	-0.105	-0.105	0.000	0.000	0.000	0.000
234	A	301	THR	0	0.004	0.001	40.066	0.133	0.133	0.000	0.000	0.000	0.000
235	A	302	PRO	0	-0.038	0.009	35.544	-0.084	-0.084	0.000	0.000	0.000	0.000
236	A	303	ASN	0	-0.018	-0.031	36.150	0.370	0.370	0.000	0.000	0.000	0.000
237	A	304	LEU	0	-0.052	-0.020	32.207	-0.336	-0.336	0.000	0.000	0.000	0.000
238	A	305	ILE	0	0.019	-0.005	32.909	0.232	0.232	0.000	0.000	0.000	0.000
239	A	306	CYS	0	0.023	0.038	32.867	-0.249	-0.249	0.000	0.000	0.000	0.000
240	A	307	MET	0	-0.035	-0.017	29.620	-0.058	-0.058	0.000	0.000	0.000	0.000
241	A	308	LYS	1	0.968	0.990	24.026	12.342	12.342	0.000	0.000	0.000	0.000
242	A	309	ARG	1	0.747	0.856	17.882	15.763	15.763	0.000	0.000	0.000	0.000
243	A	310	GLY	0	0.018	0.022	25.530	0.236	0.236	0.000	0.000	0.000	0.000
244	A	311	MET	0	-0.024	-0.011	27.044	0.148	0.148	0.000	0.000	0.000	0.000
245	A	312	GLN	0	0.010	-0.004	29.441	-0.113	-0.113	0.000	0.000	0.000	0.000
246	A	313	SER	0	0.001	-0.004	32.443	0.255	0.255	0.000	0.000	0.000	0.000
247	A	314	THR	0	-0.019	-0.005	34.641	-0.081	-0.081	0.000	0.000	0.000	0.000
248	A	315	MET	0	-0.027	0.000	34.873	0.071	0.071	0.000	0.000	0.000	0.000
249	A	316	PHE	0	0.036	0.015	39.847	0.025	0.025	0.000	0.000	0.000	0.000
250	A	317	VAL	0	0.016	0.006	41.634	0.093	0.093	0.000	0.000	0.000	0.000
251	A	318	GLU	-1	-0.728	-0.840	44.621	-6.275	-6.275	0.000	0.000	0.000	0.000
252	A	319	MET	0	-0.020	0.005	45.375	-0.172	-0.172	0.000	0.000	0.000	0.000
253	A	320	ALA	0	-0.003	0.004	47.257	0.160	0.160	0.000	0.000	0.000	0.000
254	A	321	PRO	0	0.016	-0.022	49.183	0.019	0.019	0.000	0.000	0.000	0.000
255	A	322	GLY	0	-0.023	-0.008	51.263	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	323	VAL	0	-0.039	0.005	45.369	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	324	THR	0	-0.008	-0.029	46.602	0.019	0.019	0.000	0.000	0.000	0.000
258	A	325	ALA	0	0.092	0.017	43.361	-0.144	-0.144	0.000	0.000	0.000	0.000
259	A	326	ASN	0	0.002	0.003	42.059	-0.333	-0.333	0.000	0.000	0.000	0.000
260	A	327	ASP	-1	-0.783	-0.870	41.487	-7.015	-7.015	0.000	0.000	0.000	0.000
261	A	328	LEU	0	-0.010	-0.005	40.143	-0.176	-0.176	0.000	0.000	0.000	0.000
262	A	329	TYR	0	-0.057	-0.058	34.996	-0.221	-0.221	0.000	0.000	0.000	0.000
263	A	330	GLN	0	-0.017	-0.026	36.781	-0.401	-0.401	0.000	0.000	0.000	0.000
264	A	331	HIS	0	0.037	0.034	36.922	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	332	LEU	0	-0.011	0.009	33.782	-0.253	-0.253	0.000	0.000	0.000	0.000
266	A	333	LYS	1	0.865	0.934	32.612	8.441	8.441	0.000	0.000	0.000	0.000
267	A	334	SER	0	-0.026	-0.024	31.986	-0.237	-0.237	0.000	0.000	0.000	0.000
268	A	335	THR	0	-0.060	-0.041	31.385	-0.132	-0.132	0.000	0.000	0.000	0.000
269	A	336	TYR	0	-0.069	-0.069	27.589	-0.339	-0.339	0.000	0.000	0.000	0.000
270	A	337	GLU	-1	-0.888	-0.920	27.598	-9.529	-9.529	0.000	0.000	0.000	0.000
271	A	338	GLY	0	-0.046	-0.015	25.714	-0.196	-0.196	0.000	0.000	0.000	0.000
272	A	339	GLU	-1	-0.818	-0.880	23.630	-13.027	-13.027	0.000	0.000	0.000	0.000
273	A	340	GLU	-1	-0.814	-0.882	16.752	-16.575	-16.575	0.000	0.000	0.000	0.000
274	A	341	PHE	0	-0.018	-0.029	15.778	-0.061	-0.061	0.000	0.000	0.000	0.000
275	A	342	VAL	0	-0.014	0.000	21.884	0.172	0.172	0.000	0.000	0.000	0.000
276	A	343	LYS	1	0.918	0.961	25.695	10.665	10.665	0.000	0.000	0.000	0.000
277	A	344	LEU	0	0.014	0.023	27.416	0.087	0.087	0.000	0.000	0.000	0.000
278	A	345	LEU	0	-0.046	-0.016	29.337	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	346	ASN	0	0.086	0.042	31.902	0.008	0.008	0.000	0.000	0.000	0.000
280	A	347	GLY	0	0.049	0.034	34.470	0.041	0.041	0.000	0.000	0.000	0.000
281	A	348	SER	0	0.055	0.033	38.098	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	349	SER	0	-0.044	-0.027	34.345	0.035	0.035	0.000	0.000	0.000	0.000
283	A	350	VAL	0	0.028	0.018	35.792	-0.078	-0.078	0.000	0.000	0.000	0.000
284	A	351	PRO	0	0.004	0.000	31.326	-0.177	-0.177	0.000	0.000	0.000	0.000
285	A	352	HIS	0	0.053	0.045	31.239	0.089	0.089	0.000	0.000	0.000	0.000
286	A	353	THR	0	0.040	0.014	28.979	-0.285	-0.285	0.000	0.000	0.000	0.000
287	A	354	ARG	1	0.879	0.920	27.343	9.233	9.233	0.000	0.000	0.000	0.000
288	A	355	HIS	0	-0.018	-0.016	26.814	-0.243	-0.243	0.000	0.000	0.000	0.000
289	A	356	VAL	0	0.065	0.058	24.023	-0.198	-0.198	0.000	0.000	0.000	0.000
290	A	357	VAL	0	-0.031	0.004	22.547	-0.658	-0.658	0.000	0.000	0.000	0.000
291	A	358	GLY	0	-0.007	-0.009	18.938	-0.180	-0.180	0.000	0.000	0.000	0.000
292	A	359	SER	0	-0.018	-0.018	17.562	-0.972	-0.972	0.000	0.000	0.000	0.000
293	A	360	ASN	0	0.019	-0.024	17.255	0.394	0.394	0.000	0.000	0.000	0.000
294	A	361	TYR	0	0.001	0.021	18.793	0.208	0.208	0.000	0.000	0.000	0.000
295	A	362	CYS	0	-0.021	-0.002	22.455	0.267	0.267	0.000	0.000	0.000	0.000
296	A	363	PHE	0	-0.032	-0.012	24.396	0.157	0.157	0.000	0.000	0.000	0.000
297	A	364	MET	0	0.026	0.000	28.503	0.279	0.279	0.000	0.000	0.000	0.000
298	A	365	ASN	0	-0.023	-0.027	32.005	0.056	0.056	0.000	0.000	0.000	0.000
299	A	366	VAL	0	-0.008	0.002	35.349	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	367	PHE	0	-0.058	-0.033	37.534	0.025	0.025	0.000	0.000	0.000	0.000
301	A	368	GLU	-1	-0.908	-0.956	42.111	-6.539	-6.539	0.000	0.000	0.000	0.000
302	A	369	ASP	-1	-0.873	-0.926	45.811	-6.740	-6.740	0.000	0.000	0.000	0.000
303	A	370	ARG	1	0.939	0.968	47.727	6.014	6.014	0.000	0.000	0.000	0.000
304	A	371	ILE	0	-0.058	-0.031	50.914	0.172	0.172	0.000	0.000	0.000	0.000
305	A	372	PRO	0	0.045	0.004	51.293	-0.102	-0.102	0.000	0.000	0.000	0.000
306	A	373	GLY	0	0.026	0.021	51.132	0.034	0.034	0.000	0.000	0.000	0.000
307	A	374	ARG	1	0.770	0.890	46.601	6.610	6.610	0.000	0.000	0.000	0.000
308	A	375	ALA	0	0.030	0.004	43.338	0.017	0.017	0.000	0.000	0.000	0.000
309	A	376	ILE	0	-0.030	-0.014	40.979	-0.038	-0.038	0.000	0.000	0.000	0.000
310	A	377	ILE	0	0.020	0.018	36.261	-0.086	-0.086	0.000	0.000	0.000	0.000
311	A	378	ILE	0	-0.033	-0.011	34.508	-0.037	-0.037	0.000	0.000	0.000	0.000
312	A	379	SER	0	-0.004	-0.011	31.101	-0.259	-0.259	0.000	0.000	0.000	0.000
313	A	380	VAL	0	-0.025	-0.019	28.563	0.102	0.102	0.000	0.000	0.000	0.000
314	A	381	ILE	0	0.037	0.020	24.758	-0.222	-0.222	0.000	0.000	0.000	0.000
315	A	382	ASP	-1	-0.715	-0.840	20.982	-14.259	-14.259	0.000	0.000	0.000	0.000
316	A	383	ASN	0	0.005	-0.034	22.917	-0.340	-0.340	0.000	0.000	0.000	0.000
317	A	384	LEU	0	-0.016	-0.016	19.747	-0.042	-0.042	0.000	0.000	0.000	0.000
318	A	385	VAL	0	0.006	0.015	16.863	-0.777	-0.777	0.000	0.000	0.000	0.000
319	A	386	LYS	1	0.821	0.906	19.310	14.006	14.006	0.000	0.000	0.000	0.000
320	A	387	GLY	0	-0.042	-0.020	21.329	0.405	0.405	0.000	0.000	0.000	0.000
321	A	388	ALA	0	-0.016	-0.032	20.855	0.388	0.388	0.000	0.000	0.000	0.000
322	A	389	SER	0	0.047	0.010	15.457	0.087	0.087	0.000	0.000	0.000	0.000
323	A	390	GLY	0	0.005	0.006	15.794	-1.116	-1.116	0.000	0.000	0.000	0.000
324	A	391	GLN	0	0.054	0.035	16.674	-0.396	-0.396	0.000	0.000	0.000	0.000
325	A	392	ALA	0	-0.002	0.010	16.911	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	393	VAL	0	0.016	-0.011	11.653	-0.428	-0.428	0.000	0.000	0.000	0.000
327	A	394	GLN	0	-0.028	-0.010	14.513	-0.529	-0.529	0.000	0.000	0.000	0.000
328	A	395	ASN	0	0.002	-0.004	16.636	0.445	0.445	0.000	0.000	0.000	0.000
329	A	396	LEU	0	0.059	0.031	12.555	0.265	0.265	0.000	0.000	0.000	0.000
330	A	397	ASN	0	-0.038	-0.006	11.479	-1.892	-1.892	0.000	0.000	0.000	0.000
331	A	398	LEU	0	-0.041	-0.007	13.863	0.233	0.233	0.000	0.000	0.000	0.000
332	A	399	MET	0	-0.056	-0.010	17.266	0.144	0.144	0.000	0.000	0.000	0.000
333	A	400	MET	0	-0.047	-0.029	12.601	0.830	0.830	0.000	0.000	0.000	0.000
334	A	401	GLY	0	-0.020	0.009	14.278	-0.275	-0.275	0.000	0.000	0.000	0.000
335	A	402	LEU	0	-0.042	-0.015	8.845	-0.358	-0.358	0.000	0.000	0.000	0.000
336	A	403	PRO	0	0.036	0.014	11.258	1.233	1.233	0.000	0.000	0.000	0.000
337	A	404	GLU	-1	-0.704	-0.825	13.024	-16.285	-16.285	0.000	0.000	0.000	0.000
338	A	405	ASN	0	-0.078	-0.050	13.269	-1.574	-1.574	0.000	0.000	0.000	0.000
339	A	406	THR	0	0.021	-0.004	8.014	-0.928	-0.928	0.000	0.000	0.000	0.000
340	A	407	GLY	0	0.037	0.022	8.996	-0.576	-0.576	0.000	0.000	0.000	0.000
341	A	408	LEU	0	-0.086	-0.045	9.658	0.635	0.635	0.000	0.000	0.000	0.000
342	A	409	GLN	0	-0.025	-0.022	12.145	0.642	0.642	0.000	0.000	0.000	0.000
343	A	410	TYR	0	-0.066	-0.015	13.474	0.428	0.428	0.000	0.000	0.000	0.000
344	A	411	GLN	0	-0.004	-0.022	14.858	1.517	1.517	0.000	0.000	0.000	0.000
345	A	412	PRO	0	-0.016	-0.010	18.305	-0.380	-0.380	0.000	0.000	0.000	0.000
346	A	413	LEU	0	-0.042	-0.004	19.498	0.041	0.041	0.000	0.000	0.000	0.000
347	A	414	PHE	0	-0.011	-0.024	21.899	0.643	0.643	0.000	0.000	0.000	0.000
348	A	415	PRO	0	0.019	0.022	25.287	-0.295	-0.295	0.000	0.000	0.000	0.000

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