FMO DATABASE

FMODB ID: VKQN1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5519730.976967
FMO2-HF: Nuclear repulsion	5385414.585166
FMO2-HF: Total energy	-134316.391801
FMO2-MP2: Total energy	-134707.087932

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.
-201.822	-192.039	20.723	-14.085	-16.42	-0.149

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 : 0.882 / q_NPA : 0.947

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	-0.011	-0.003	3.873	-3.366	-0.627	-0.019	-1.526	-1.194	0.005
4	A	71	GLU	-1	-0.871	-0.935	6.804	-24.648	-24.648	0.000	0.000	0.000	0.000
5	A	72	GLU	-1	-0.861	-0.930	4.331	-45.382	-45.147	-0.001	-0.016	-0.217	0.000
6	A	73	VAL	0	0.026	0.024	6.218	3.711	3.711	0.000	0.000	0.000	0.000
7	A	74	ARG	1	0.840	0.915	6.916	20.027	20.027	0.000	0.000	0.000	0.000
8	A	75	ILE	0	0.012	0.008	7.404	2.500	2.500	0.000	0.000	0.000	0.000
9	A	76	ALA	0	0.035	0.012	9.819	-0.250	-0.250	0.000	0.000	0.000	0.000
10	A	77	VAL	0	-0.028	-0.023	10.844	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	78	LEU	0	0.034	0.008	13.933	0.641	0.641	0.000	0.000	0.000	0.000
12	A	79	GLY	0	0.054	0.032	17.737	0.349	0.349	0.000	0.000	0.000	0.000
13	A	80	ALA	0	-0.029	-0.016	14.146	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	81	SER	0	0.006	-0.004	15.881	-0.549	-0.549	0.000	0.000	0.000	0.000
15	A	82	GLY	0	0.006	0.007	18.541	0.651	0.651	0.000	0.000	0.000	0.000
16	A	83	TYR	0	0.000	-0.028	17.176	-0.955	-0.955	0.000	0.000	0.000	0.000
17	A	84	THR	0	0.034	0.012	16.032	-0.800	-0.800	0.000	0.000	0.000	0.000
18	A	85	GLY	0	0.063	0.051	13.817	-1.146	-1.146	0.000	0.000	0.000	0.000
19	A	86	ALA	0	0.013	0.008	12.190	-1.935	-1.935	0.000	0.000	0.000	0.000
20	A	87	GLU	-1	-0.759	-0.842	11.612	-22.845	-22.845	0.000	0.000	0.000	0.000
21	A	88	ILE	0	0.032	0.020	9.587	-1.881	-1.881	0.000	0.000	0.000	0.000
22	A	89	VAL	0	0.006	-0.001	7.772	-3.838	-3.838	0.000	0.000	0.000	0.000
23	A	90	ARG	1	0.745	0.859	6.712	18.275	18.275	0.000	0.000	0.000	0.000
24	A	91	LEU	0	-0.016	-0.013	7.282	-2.689	-2.689	0.000	0.000	0.000	0.000
25	A	92	LEU	0	0.012	-0.003	4.674	-2.931	-2.809	-0.001	-0.031	-0.089	0.000
26	A	93	ALA	0	-0.038	-0.005	2.326	-29.491	-26.713	1.033	-1.819	-1.993	-0.028
27	A	94	ASN	0	-0.096	-0.060	2.557	-21.022	-19.184	1.018	-1.361	-1.495	-0.017
28	A	95	HIS	0	0.043	0.036	3.513	-1.142	-0.458	0.004	-0.245	-0.443	-0.001
29	A	96	PRO	0	-0.026	-0.004	1.794	-42.923	-43.644	13.296	-6.920	-5.655	-0.069
30	A	97	GLN	0	0.029	0.004	2.508	-5.887	-4.346	3.253	-1.629	-3.165	-0.037
31	A	98	PHE	0	-0.008	-0.009	4.237	0.901	1.120	-0.001	-0.013	-0.205	0.000
32	A	99	ARG	1	0.819	0.895	2.347	32.590	32.872	2.141	-0.506	-1.918	-0.002
33	A	100	ILE	0	-0.016	-0.018	4.245	7.009	7.075	0.000	-0.019	-0.046	0.000
34	A	101	LYS	1	0.789	0.891	6.202	36.398	36.398	0.000	0.000	0.000	0.000
35	A	102	VAL	0	0.044	0.033	10.133	1.844	1.844	0.000	0.000	0.000	0.000
36	A	103	MET	0	-0.007	0.007	11.634	-1.469	-1.469	0.000	0.000	0.000	0.000
37	A	104	THR	0	0.038	0.028	14.641	0.718	0.718	0.000	0.000	0.000	0.000
38	A	105	ALA	0	-0.003	-0.019	18.430	-0.277	-0.277	0.000	0.000	0.000	0.000
39	A	106	ASP	-1	-0.877	-0.930	20.957	-12.685	-12.685	0.000	0.000	0.000	0.000
40	A	107	ARG	1	0.900	0.944	24.646	11.188	11.188	0.000	0.000	0.000	0.000
41	A	108	LYS	1	0.783	0.858	21.916	13.275	13.275	0.000	0.000	0.000	0.000
42	A	109	ALA	0	0.014	0.029	21.281	-0.623	-0.623	0.000	0.000	0.000	0.000
43	A	110	GLY	0	0.022	0.010	20.758	0.641	0.641	0.000	0.000	0.000	0.000
44	A	111	GLU	-1	-0.805	-0.875	20.467	-13.612	-13.612	0.000	0.000	0.000	0.000
45	A	112	GLN	0	0.046	0.029	15.472	-0.868	-0.868	0.000	0.000	0.000	0.000
46	A	113	PHE	0	0.068	0.016	12.807	0.472	0.472	0.000	0.000	0.000	0.000
47	A	114	GLY	0	0.042	0.021	14.978	0.197	0.197	0.000	0.000	0.000	0.000
48	A	115	SER	0	-0.015	-0.013	15.901	0.662	0.662	0.000	0.000	0.000	0.000
49	A	116	VAL	0	-0.029	0.006	17.659	0.754	0.754	0.000	0.000	0.000	0.000
50	A	117	PHE	0	-0.035	-0.027	15.273	0.949	0.949	0.000	0.000	0.000	0.000
51	A	118	PRO	0	0.082	0.046	15.718	-1.144	-1.144	0.000	0.000	0.000	0.000
52	A	119	HIS	0	-0.036	-0.013	14.309	0.350	0.350	0.000	0.000	0.000	0.000
53	A	120	LEU	0	-0.013	-0.015	9.991	-1.179	-1.179	0.000	0.000	0.000	0.000
54	A	121	ILE	0	0.000	-0.003	12.103	-1.315	-1.315	0.000	0.000	0.000	0.000
55	A	122	THR	0	-0.032	-0.006	11.352	-0.342	-0.342	0.000	0.000	0.000	0.000
56	A	123	GLN	0	-0.047	-0.019	6.664	-6.553	-6.553	0.000	0.000	0.000	0.000
57	A	124	ASP	-1	-0.816	-0.889	6.330	-31.393	-31.393	0.000	0.000	0.000	0.000
58	A	125	LEU	0	-0.021	-0.018	6.820	-3.860	-3.860	0.000	0.000	0.000	0.000
59	A	126	PRO	0	0.008	0.019	9.439	1.906	1.906	0.000	0.000	0.000	0.000
60	A	127	ASN	0	-0.044	-0.050	12.443	-0.708	-0.708	0.000	0.000	0.000	0.000
61	A	128	LEU	0	-0.030	-0.002	15.858	-0.348	-0.348	0.000	0.000	0.000	0.000
62	A	129	VAL	0	0.029	0.020	17.477	0.872	0.872	0.000	0.000	0.000	0.000
63	A	130	ALA	0	0.031	-0.001	19.815	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	131	VAL	0	0.049	0.010	21.169	-0.354	-0.354	0.000	0.000	0.000	0.000
65	A	132	LYS	1	0.799	0.885	22.364	11.647	11.647	0.000	0.000	0.000	0.000
66	A	133	ASP	-1	-0.842	-0.914	22.183	-11.969	-11.969	0.000	0.000	0.000	0.000
67	A	134	ALA	0	-0.014	0.000	18.245	-0.599	-0.599	0.000	0.000	0.000	0.000
68	A	135	ASP	-1	-0.844	-0.891	18.019	-14.934	-14.934	0.000	0.000	0.000	0.000
69	A	136	PHE	0	-0.005	-0.033	16.918	-1.015	-1.015	0.000	0.000	0.000	0.000
70	A	137	SER	0	-0.050	-0.033	17.683	-0.353	-0.353	0.000	0.000	0.000	0.000
71	A	138	ASN	0	-0.012	-0.011	14.206	-0.919	-0.919	0.000	0.000	0.000	0.000
72	A	139	VAL	0	-0.033	-0.014	12.662	-1.781	-1.781	0.000	0.000	0.000	0.000
73	A	140	ASP	-1	-0.790	-0.873	11.339	-22.904	-22.904	0.000	0.000	0.000	0.000
74	A	141	ALA	0	0.015	-0.005	12.000	1.147	1.147	0.000	0.000	0.000	0.000
75	A	142	VAL	0	-0.025	-0.016	13.039	-1.155	-1.155	0.000	0.000	0.000	0.000
76	A	143	PHE	0	0.010	0.020	9.969	0.615	0.615	0.000	0.000	0.000	0.000
77	A	144	CYS	0	-0.012	0.000	15.128	0.311	0.311	0.000	0.000	0.000	0.000
78	A	145	CSO	0	-0.041	-0.010	18.402	0.573	0.573	0.000	0.000	0.000	0.000
79	A	146	LEU	0	0.065	0.023	20.185	0.027	0.027	0.000	0.000	0.000	0.000
80	A	147	PRO	0	-0.021	-0.029	23.438	0.158	0.158	0.000	0.000	0.000	0.000
81	A	148	HIS	0	0.012	0.020	26.871	0.191	0.191	0.000	0.000	0.000	0.000
82	A	149	GLY	0	0.009	0.000	28.546	0.274	0.274	0.000	0.000	0.000	0.000
83	A	150	THR	0	-0.013	-0.028	26.321	0.074	0.074	0.000	0.000	0.000	0.000
84	A	151	THR	0	-0.017	-0.014	23.223	-0.224	-0.224	0.000	0.000	0.000	0.000
85	A	152	GLN	0	-0.003	-0.014	25.741	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	153	GLU	-1	-0.934	-0.962	28.373	-10.322	-10.322	0.000	0.000	0.000	0.000
87	A	154	ILE	0	-0.005	-0.013	23.128	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	155	ILE	0	-0.009	-0.012	21.975	-0.255	-0.255	0.000	0.000	0.000	0.000
89	A	156	LYS	1	0.779	0.866	24.492	9.609	9.609	0.000	0.000	0.000	0.000
90	A	157	GLY	0	-0.032	-0.002	26.865	0.226	0.226	0.000	0.000	0.000	0.000
91	A	158	LEU	0	-0.055	-0.015	19.935	-0.256	-0.256	0.000	0.000	0.000	0.000
92	A	159	PRO	0	0.008	-0.001	21.094	0.352	0.352	0.000	0.000	0.000	0.000
93	A	160	GLN	0	-0.015	0.005	22.655	-0.306	-0.306	0.000	0.000	0.000	0.000
94	A	161	GLU	-1	-0.865	-0.950	20.369	-13.493	-13.493	0.000	0.000	0.000	0.000
95	A	162	LEU	0	-0.039	0.005	16.476	-0.822	-0.822	0.000	0.000	0.000	0.000
96	A	163	LYS	1	0.896	0.955	15.702	17.358	17.358	0.000	0.000	0.000	0.000
97	A	164	ILE	0	-0.011	-0.008	16.305	-1.151	-1.151	0.000	0.000	0.000	0.000
98	A	165	VAL	0	0.017	0.001	16.171	0.469	0.469	0.000	0.000	0.000	0.000
99	A	166	ASP	-1	-0.749	-0.861	18.023	-14.102	-14.102	0.000	0.000	0.000	0.000
100	A	167	LEU	0	-0.041	-0.032	15.773	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	168	SER	0	-0.120	-0.068	20.233	0.516	0.516	0.000	0.000	0.000	0.000
102	A	169	ALA	0	0.031	-0.022	23.652	-0.151	-0.151	0.000	0.000	0.000	0.000
103	A	170	ASP	-1	-0.784	-0.851	26.342	-10.662	-10.662	0.000	0.000	0.000	0.000
104	A	171	PHE	0	0.047	0.032	25.278	0.345	0.345	0.000	0.000	0.000	0.000
105	A	172	ARG	1	0.778	0.910	23.236	12.712	12.712	0.000	0.000	0.000	0.000
106	A	173	LEU	0	-0.029	0.003	28.383	0.115	0.115	0.000	0.000	0.000	0.000
107	A	174	ARG	1	0.833	0.869	32.064	9.842	9.842	0.000	0.000	0.000	0.000
108	A	175	ASP	-1	-0.824	-0.875	34.110	-7.845	-7.845	0.000	0.000	0.000	0.000
109	A	176	ILE	0	0.032	-0.003	35.552	-0.137	-0.137	0.000	0.000	0.000	0.000
110	A	177	ASN	0	-0.061	-0.042	37.414	0.081	0.081	0.000	0.000	0.000	0.000
111	A	178	GLU	-1	-0.886	-0.948	36.246	-8.674	-8.674	0.000	0.000	0.000	0.000
112	A	179	TYR	0	-0.046	-0.053	30.661	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	180	ALA	0	-0.011	-0.016	35.541	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	181	GLU	-1	-0.948	-0.959	38.244	-7.599	-7.599	0.000	0.000	0.000	0.000
115	A	182	TRP	0	-0.038	-0.023	35.872	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	183	TYR	0	-0.058	-0.047	30.013	-0.351	-0.351	0.000	0.000	0.000	0.000
117	A	184	GLY	0	-0.026	0.003	34.994	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	185	HIS	0	0.004	0.007	32.714	0.080	0.080	0.000	0.000	0.000	0.000
119	A	186	SER	0	0.022	0.007	36.768	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	187	HIS	0	0.020	0.000	31.019	0.062	0.062	0.000	0.000	0.000	0.000
121	A	188	ARG	1	0.867	0.933	32.202	9.929	9.929	0.000	0.000	0.000	0.000
122	A	189	ALA	0	-0.054	-0.019	30.386	0.006	0.006	0.000	0.000	0.000	0.000
123	A	190	PRO	0	0.035	0.018	31.998	-0.225	-0.225	0.000	0.000	0.000	0.000
124	A	191	GLU	-1	-0.757	-0.877	33.301	-9.395	-9.395	0.000	0.000	0.000	0.000
125	A	192	LEU	0	0.021	0.021	26.496	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	193	GLN	0	-0.036	-0.027	29.235	-0.376	-0.376	0.000	0.000	0.000	0.000
127	A	194	GLN	0	-0.052	-0.026	31.078	0.003	0.003	0.000	0.000	0.000	0.000
128	A	195	GLU	-1	-0.875	-0.923	27.133	-11.447	-11.447	0.000	0.000	0.000	0.000
129	A	196	ALA	0	-0.079	-0.025	26.092	-0.434	-0.434	0.000	0.000	0.000	0.000
130	A	197	VAL	0	0.015	0.015	24.661	0.388	0.388	0.000	0.000	0.000	0.000
131	A	198	TYR	0	-0.020	-0.034	24.666	-0.496	-0.496	0.000	0.000	0.000	0.000
132	A	199	GLY	0	0.063	0.003	21.848	0.000	0.000	0.000	0.000	0.000	0.000
133	A	200	LEU	0	-0.019	-0.016	21.752	-0.591	-0.591	0.000	0.000	0.000	0.000
134	A	201	THR	0	-0.001	-0.026	18.570	0.352	0.352	0.000	0.000	0.000	0.000
135	A	202	GLU	-1	-0.787	-0.880	21.088	-14.738	-14.738	0.000	0.000	0.000	0.000
136	A	203	VAL	0	-0.080	-0.038	23.998	0.504	0.504	0.000	0.000	0.000	0.000
137	A	204	LEU	0	-0.007	0.005	25.581	0.491	0.491	0.000	0.000	0.000	0.000
138	A	205	ARG	1	0.785	0.837	20.639	14.135	14.135	0.000	0.000	0.000	0.000
139	A	206	ASN	0	-0.033	-0.020	23.320	-0.775	-0.775	0.000	0.000	0.000	0.000
140	A	207	GLU	-1	-0.844	-0.934	25.515	-11.506	-11.506	0.000	0.000	0.000	0.000
141	A	208	ILE	0	-0.009	-0.005	20.149	-0.249	-0.249	0.000	0.000	0.000	0.000
142	A	209	ARG	1	0.900	0.963	19.196	14.493	14.493	0.000	0.000	0.000	0.000
143	A	210	ASN	0	-0.056	-0.037	21.069	-0.506	-0.506	0.000	0.000	0.000	0.000
144	A	211	ALA	0	-0.004	0.022	22.164	0.326	0.326	0.000	0.000	0.000	0.000
145	A	212	ARG	1	0.827	0.910	21.253	12.074	12.074	0.000	0.000	0.000	0.000
146	A	213	LEU	0	0.001	-0.001	20.791	-0.793	-0.793	0.000	0.000	0.000	0.000
147	A	214	VAL	0	0.004	0.006	20.020	0.448	0.448	0.000	0.000	0.000	0.000
148	A	215	ALA	0	0.034	0.018	21.368	-0.476	-0.476	0.000	0.000	0.000	0.000
149	A	216	ASN	0	-0.002	-0.011	18.811	-0.178	-0.178	0.000	0.000	0.000	0.000
150	A	217	PRO	0	-0.031	0.004	21.402	0.296	0.296	0.000	0.000	0.000	0.000
151	A	218	GLY	0	-0.002	0.010	22.612	-0.532	-0.532	0.000	0.000	0.000	0.000
152	A	219	CYS	0	-0.030	0.001	23.346	0.215	0.215	0.000	0.000	0.000	0.000
153	A	220	TYR	0	0.033	-0.022	24.692	0.056	0.056	0.000	0.000	0.000	0.000
154	A	221	PRO	0	0.014	0.011	27.175	0.166	0.166	0.000	0.000	0.000	0.000
155	A	222	THR	0	0.019	0.028	22.669	0.098	0.098	0.000	0.000	0.000	0.000
156	A	223	SER	0	-0.033	-0.009	25.956	0.331	0.331	0.000	0.000	0.000	0.000
157	A	224	ILE	0	0.040	0.012	27.591	0.295	0.295	0.000	0.000	0.000	0.000
158	A	225	GLN	0	0.004	-0.027	28.902	0.413	0.413	0.000	0.000	0.000	0.000
159	A	226	LEU	0	0.025	0.032	24.281	0.244	0.244	0.000	0.000	0.000	0.000
160	A	227	PRO	0	0.014	0.015	28.918	0.154	0.154	0.000	0.000	0.000	0.000
161	A	228	LEU	0	0.025	-0.001	32.194	0.297	0.297	0.000	0.000	0.000	0.000
162	A	229	VAL	0	0.017	0.012	31.693	0.274	0.274	0.000	0.000	0.000	0.000
163	A	230	PRO	0	0.009	0.008	31.806	0.264	0.264	0.000	0.000	0.000	0.000
164	A	231	LEU	0	-0.002	0.001	34.427	0.271	0.271	0.000	0.000	0.000	0.000
165	A	232	ILE	0	-0.007	-0.001	37.211	0.268	0.268	0.000	0.000	0.000	0.000
166	A	233	LYS	1	0.960	0.992	32.693	9.802	9.802	0.000	0.000	0.000	0.000
167	A	234	ALA	0	-0.026	-0.011	38.328	0.201	0.201	0.000	0.000	0.000	0.000
168	A	235	LYS	1	0.791	0.899	40.084	7.958	7.958	0.000	0.000	0.000	0.000
169	A	236	LEU	0	0.025	0.022	39.611	0.189	0.189	0.000	0.000	0.000	0.000
170	A	237	ILE	0	-0.056	-0.027	38.464	0.102	0.102	0.000	0.000	0.000	0.000
171	A	238	LYS	1	0.855	0.922	42.797	6.592	6.592	0.000	0.000	0.000	0.000
172	A	239	VAL	0	0.058	0.010	41.274	-0.137	-0.137	0.000	0.000	0.000	0.000
173	A	240	SER	0	-0.040	-0.015	43.566	0.006	0.006	0.000	0.000	0.000	0.000
174	A	241	ASN	0	-0.075	-0.055	45.509	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	242	ILE	0	0.058	0.049	38.848	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	243	ILE	0	-0.021	-0.008	41.501	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	244	ILE	0	-0.024	-0.014	34.782	-0.139	-0.139	0.000	0.000	0.000	0.000
178	A	245	ASP	-1	-0.811	-0.892	37.212	-8.348	-8.348	0.000	0.000	0.000	0.000
179	A	246	ALA	0	-0.016	-0.012	31.867	-0.161	-0.161	0.000	0.000	0.000	0.000
180	A	247	LYS	1	0.837	0.919	31.616	9.122	9.122	0.000	0.000	0.000	0.000
181	A	248	SER	0	0.001	-0.008	27.198	-0.502	-0.502	0.000	0.000	0.000	0.000
182	A	249	GLY	0	0.027	0.015	26.485	0.321	0.321	0.000	0.000	0.000	0.000
183	A	250	VAL	0	0.048	0.012	26.943	-0.245	-0.245	0.000	0.000	0.000	0.000
184	A	251	SER	0	-0.022	-0.033	22.130	-0.131	-0.131	0.000	0.000	0.000	0.000
185	A	252	GLY	0	0.006	0.004	23.774	-0.361	-0.361	0.000	0.000	0.000	0.000
186	A	253	ALA	0	-0.003	0.010	25.246	0.085	0.085	0.000	0.000	0.000	0.000
187	A	254	GLY	0	0.005	0.004	23.744	0.211	0.211	0.000	0.000	0.000	0.000
188	A	255	ARG	1	0.806	0.897	19.701	15.096	15.096	0.000	0.000	0.000	0.000
189	A	256	GLY	0	-0.001	0.007	24.400	0.135	0.135	0.000	0.000	0.000	0.000
190	A	257	ALA	0	0.001	-0.003	27.604	0.173	0.173	0.000	0.000	0.000	0.000
191	A	258	LYS	1	0.839	0.901	28.852	10.755	10.755	0.000	0.000	0.000	0.000
192	A	259	GLU	-1	-0.866	-0.932	33.077	-8.075	-8.075	0.000	0.000	0.000	0.000
193	A	260	ALA	0	0.045	0.019	35.427	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	261	ASN	0	-0.036	-0.019	29.188	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	262	LEU	0	-0.002	0.011	31.015	-0.375	-0.375	0.000	0.000	0.000	0.000
196	A	263	TYR	0	-0.002	-0.011	30.547	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	264	THR	0	-0.044	-0.059	33.038	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	265	GLU	-1	-0.857	-0.881	35.995	-7.899	-7.899	0.000	0.000	0.000	0.000
199	A	266	ILE	0	-0.092	-0.046	31.121	-0.122	-0.122	0.000	0.000	0.000	0.000
200	A	267	ALA	0	-0.035	-0.026	34.147	-0.102	-0.102	0.000	0.000	0.000	0.000
201	A	268	GLU	-1	-0.940	-0.974	34.978	-8.575	-8.575	0.000	0.000	0.000	0.000
202	A	269	GLY	0	0.025	0.024	36.530	0.286	0.286	0.000	0.000	0.000	0.000
203	A	270	ILE	0	-0.053	-0.034	35.325	-0.331	-0.331	0.000	0.000	0.000	0.000
204	A	271	HIS	0	0.012	0.015	35.738	0.349	0.349	0.000	0.000	0.000	0.000
205	A	272	ALA	0	0.056	0.036	36.642	-0.285	-0.285	0.000	0.000	0.000	0.000
206	A	273	TYR	0	-0.013	-0.016	30.473	0.011	0.011	0.000	0.000	0.000	0.000
207	A	274	GLY	0	0.021	-0.002	36.600	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	275	ILE	0	0.042	0.017	37.598	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	276	LYS	1	0.939	0.970	40.533	7.044	7.044	0.000	0.000	0.000	0.000
210	A	277	GLY	0	0.050	0.025	39.426	0.156	0.156	0.000	0.000	0.000	0.000
211	A	278	HIS	0	-0.013	0.010	30.510	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	279	ARG	1	0.939	0.962	31.370	9.583	9.583	0.000	0.000	0.000	0.000
213	A	280	HIS	0	0.016	-0.004	27.195	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	281	VAL	0	-0.001	0.016	31.985	-0.075	-0.075	0.000	0.000	0.000	0.000
215	A	282	PRO	0	0.053	0.043	34.316	0.000	0.000	0.000	0.000	0.000	0.000
216	A	283	GLU	-1	-0.718	-0.839	27.308	-11.683	-11.683	0.000	0.000	0.000	0.000
217	A	284	ILE	0	-0.015	-0.011	31.708	-0.128	-0.128	0.000	0.000	0.000	0.000
218	A	285	GLU	-1	-0.776	-0.894	33.186	-7.897	-7.897	0.000	0.000	0.000	0.000
219	A	286	GLN	0	0.021	0.031	31.271	0.263	0.263	0.000	0.000	0.000	0.000
220	A	287	GLY	0	0.043	0.028	32.567	0.096	0.096	0.000	0.000	0.000	0.000
221	A	288	LEU	0	-0.030	-0.036	33.492	0.081	0.081	0.000	0.000	0.000	0.000
222	A	289	SER	0	-0.010	-0.027	36.316	0.293	0.293	0.000	0.000	0.000	0.000
223	A	290	GLU	-1	-0.851	-0.877	33.058	-9.532	-9.532	0.000	0.000	0.000	0.000
224	A	291	ALA	0	-0.075	-0.044	35.398	0.025	0.025	0.000	0.000	0.000	0.000
225	A	292	ALA	0	-0.005	-0.015	37.155	0.133	0.133	0.000	0.000	0.000	0.000
226	A	293	GLU	-1	-0.914	-0.929	40.365	-7.420	-7.420	0.000	0.000	0.000	0.000
227	A	294	SER	0	-0.015	-0.010	42.097	0.230	0.230	0.000	0.000	0.000	0.000
228	A	295	LYS	1	0.867	0.934	40.294	7.673	7.673	0.000	0.000	0.000	0.000
229	A	296	VAL	0	0.006	0.006	39.709	0.170	0.170	0.000	0.000	0.000	0.000
230	A	297	THR	0	-0.049	-0.040	41.009	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	298	ILE	0	-0.048	-0.015	36.630	0.092	0.092	0.000	0.000	0.000	0.000
232	A	299	SER	0	-0.020	0.001	41.211	0.113	0.113	0.000	0.000	0.000	0.000
233	A	300	PHE	0	0.013	-0.015	32.379	-0.139	-0.139	0.000	0.000	0.000	0.000
234	A	301	THR	0	-0.007	0.000	37.813	0.154	0.154	0.000	0.000	0.000	0.000
235	A	302	PRO	0	-0.032	0.014	33.120	-0.118	-0.118	0.000	0.000	0.000	0.000
236	A	303	ASN	0	-0.014	-0.029	33.817	0.410	0.410	0.000	0.000	0.000	0.000
237	A	304	LEU	0	-0.050	-0.020	30.233	-0.413	-0.413	0.000	0.000	0.000	0.000
238	A	305	ILE	0	0.024	-0.005	30.759	0.305	0.305	0.000	0.000	0.000	0.000
239	A	306	CYS	0	0.054	0.060	30.826	-0.326	-0.326	0.000	0.000	0.000	0.000
240	A	307	MET	0	-0.060	-0.032	27.544	-0.117	-0.117	0.000	0.000	0.000	0.000
241	A	308	LYS	1	0.970	0.987	23.058	12.970	12.970	0.000	0.000	0.000	0.000
242	A	309	ARG	1	0.749	0.856	15.910	17.490	17.490	0.000	0.000	0.000	0.000
243	A	310	GLY	0	0.022	0.021	23.257	0.222	0.222	0.000	0.000	0.000	0.000
244	A	311	MET	0	-0.022	-0.010	24.436	0.234	0.234	0.000	0.000	0.000	0.000
245	A	312	GLN	0	-0.016	-0.011	26.873	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	313	SER	0	0.005	-0.005	29.867	0.256	0.256	0.000	0.000	0.000	0.000
247	A	314	THR	0	-0.014	0.002	32.104	-0.092	-0.092	0.000	0.000	0.000	0.000
248	A	315	MET	0	-0.023	-0.001	32.237	0.064	0.064	0.000	0.000	0.000	0.000
249	A	316	PHE	0	0.045	0.028	37.498	0.024	0.024	0.000	0.000	0.000	0.000
250	A	317	VAL	0	0.018	0.000	39.226	0.083	0.083	0.000	0.000	0.000	0.000
251	A	318	GLU	-1	-0.720	-0.832	42.322	-6.581	-6.581	0.000	0.000	0.000	0.000
252	A	319	MET	0	-0.013	0.018	43.733	-0.179	-0.179	0.000	0.000	0.000	0.000
253	A	320	ALA	0	0.013	0.013	45.564	0.167	0.167	0.000	0.000	0.000	0.000
254	A	321	PRO	0	-0.018	-0.036	47.471	0.025	0.025	0.000	0.000	0.000	0.000
255	A	322	GLY	0	-0.015	-0.002	50.334	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	323	VAL	0	-0.040	0.004	44.039	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	324	THR	0	-0.011	-0.037	45.814	0.042	0.042	0.000	0.000	0.000	0.000
258	A	325	ALA	0	0.066	0.009	42.024	-0.177	-0.177	0.000	0.000	0.000	0.000
259	A	326	ASN	0	-0.031	-0.016	40.877	-0.364	-0.364	0.000	0.000	0.000	0.000
260	A	327	ASP	-1	-0.785	-0.864	40.614	-7.410	-7.410	0.000	0.000	0.000	0.000
261	A	328	LEU	0	0.002	0.000	38.670	-0.190	-0.190	0.000	0.000	0.000	0.000
262	A	329	TYR	0	-0.038	-0.040	34.341	-0.263	-0.263	0.000	0.000	0.000	0.000
263	A	330	GLN	0	-0.027	-0.034	35.923	-0.450	-0.450	0.000	0.000	0.000	0.000
264	A	331	HIS	0	0.043	0.034	35.713	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	332	LEU	0	-0.016	-0.003	32.297	-0.305	-0.305	0.000	0.000	0.000	0.000
266	A	333	LYS	1	0.802	0.888	31.835	8.905	8.905	0.000	0.000	0.000	0.000
267	A	334	SER	0	0.014	0.002	31.708	-0.213	-0.213	0.000	0.000	0.000	0.000
268	A	335	THR	0	-0.095	-0.051	29.962	-0.060	-0.060	0.000	0.000	0.000	0.000
269	A	336	TYR	0	-0.042	-0.053	26.507	-0.416	-0.416	0.000	0.000	0.000	0.000
270	A	337	GLU	-1	-0.848	-0.908	27.037	-10.072	-10.072	0.000	0.000	0.000	0.000
271	A	338	GLY	0	-0.016	0.001	25.599	-0.067	-0.067	0.000	0.000	0.000	0.000
272	A	339	GLU	-1	-0.840	-0.890	23.074	-14.169	-14.169	0.000	0.000	0.000	0.000
273	A	340	GLU	-1	-0.806	-0.878	16.756	-18.634	-18.634	0.000	0.000	0.000	0.000
274	A	341	PHE	0	0.001	-0.013	14.673	-0.182	-0.182	0.000	0.000	0.000	0.000
275	A	342	VAL	0	0.006	0.004	20.635	0.144	0.144	0.000	0.000	0.000	0.000
276	A	343	LYS	1	0.890	0.947	24.464	11.705	11.705	0.000	0.000	0.000	0.000
277	A	344	LEU	0	0.053	0.035	26.322	0.089	0.089	0.000	0.000	0.000	0.000
278	A	345	LEU	0	-0.038	-0.010	27.976	-0.104	-0.104	0.000	0.000	0.000	0.000
279	A	346	ASN	0	0.065	0.051	31.084	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	347	GLY	0	0.061	0.046	33.774	0.082	0.082	0.000	0.000	0.000	0.000
281	A	348	SER	0	0.041	0.025	36.812	-0.078	-0.078	0.000	0.000	0.000	0.000
282	A	349	SER	0	-0.035	-0.027	33.023	0.029	0.029	0.000	0.000	0.000	0.000
283	A	350	VAL	0	0.029	0.020	34.034	-0.152	-0.152	0.000	0.000	0.000	0.000
284	A	351	PRO	0	-0.002	0.005	29.517	-0.206	-0.206	0.000	0.000	0.000	0.000
285	A	352	HIS	0	0.060	0.046	29.200	0.123	0.123	0.000	0.000	0.000	0.000
286	A	353	THR	0	0.046	0.013	26.450	-0.335	-0.335	0.000	0.000	0.000	0.000
287	A	354	ARG	1	0.879	0.922	24.899	9.783	9.783	0.000	0.000	0.000	0.000
288	A	355	HIS	0	-0.009	-0.004	24.661	-0.123	-0.123	0.000	0.000	0.000	0.000
289	A	356	VAL	0	0.045	0.043	21.835	-0.187	-0.187	0.000	0.000	0.000	0.000
290	A	357	VAL	0	-0.027	0.004	20.198	-0.882	-0.882	0.000	0.000	0.000	0.000
291	A	358	GLY	0	0.010	0.002	16.884	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	359	SER	0	-0.017	-0.014	15.259	-1.462	-1.462	0.000	0.000	0.000	0.000
293	A	360	ASN	0	0.022	-0.020	14.790	0.559	0.559	0.000	0.000	0.000	0.000
294	A	361	TYR	0	-0.024	0.011	16.843	0.374	0.374	0.000	0.000	0.000	0.000
295	A	362	CYS	0	-0.060	-0.025	20.349	0.422	0.422	0.000	0.000	0.000	0.000
296	A	363	PHE	0	-0.027	-0.013	23.291	0.116	0.116	0.000	0.000	0.000	0.000
297	A	364	MET	0	0.018	0.002	26.624	0.326	0.326	0.000	0.000	0.000	0.000
298	A	365	ASN	0	-0.041	-0.046	30.181	0.079	0.079	0.000	0.000	0.000	0.000
299	A	366	VAL	0	-0.007	-0.002	33.798	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	367	PHE	0	-0.041	-0.008	36.095	0.046	0.046	0.000	0.000	0.000	0.000
301	A	368	GLU	-1	-0.835	-0.933	40.693	-6.959	-6.959	0.000	0.000	0.000	0.000
302	A	369	ASP	-1	-0.874	-0.930	44.336	-7.042	-7.042	0.000	0.000	0.000	0.000
303	A	370	ARG	1	0.929	0.964	45.888	6.290	6.290	0.000	0.000	0.000	0.000
304	A	371	ILE	0	-0.051	-0.027	48.337	0.193	0.193	0.000	0.000	0.000	0.000
305	A	372	PRO	0	0.028	-0.003	49.281	-0.117	-0.117	0.000	0.000	0.000	0.000
306	A	373	GLY	0	0.039	0.029	49.243	0.063	0.063	0.000	0.000	0.000	0.000
307	A	374	ARG	1	0.754	0.880	44.226	6.954	6.954	0.000	0.000	0.000	0.000
308	A	375	ALA	0	0.036	0.005	41.635	0.027	0.027	0.000	0.000	0.000	0.000
309	A	376	ILE	0	-0.036	-0.011	38.935	-0.048	-0.048	0.000	0.000	0.000	0.000
310	A	377	ILE	0	0.027	0.012	34.146	-0.100	-0.100	0.000	0.000	0.000	0.000
311	A	378	ILE	0	-0.036	-0.018	32.343	0.004	0.004	0.000	0.000	0.000	0.000
312	A	379	SER	0	-0.003	-0.011	28.884	-0.291	-0.291	0.000	0.000	0.000	0.000
313	A	380	VAL	0	-0.030	-0.019	26.135	0.197	0.197	0.000	0.000	0.000	0.000
314	A	381	ILE	0	0.046	0.023	22.245	-0.270	-0.270	0.000	0.000	0.000	0.000
315	A	382	ASP	-1	-0.709	-0.835	18.710	-16.061	-16.061	0.000	0.000	0.000	0.000
316	A	383	ASN	0	0.016	-0.018	20.551	-0.343	-0.343	0.000	0.000	0.000	0.000
317	A	384	LEU	0	-0.019	-0.012	17.637	0.125	0.125	0.000	0.000	0.000	0.000
318	A	385	VAL	0	-0.003	0.010	14.184	-0.818	-0.818	0.000	0.000	0.000	0.000
319	A	386	LYS	1	0.813	0.887	16.545	15.558	15.558	0.000	0.000	0.000	0.000
320	A	387	GLY	0	-0.040	-0.021	18.916	0.556	0.556	0.000	0.000	0.000	0.000
321	A	388	ALA	0	-0.002	-0.017	18.656	0.579	0.579	0.000	0.000	0.000	0.000
322	A	389	SER	0	0.012	-0.009	13.309	0.194	0.194	0.000	0.000	0.000	0.000
323	A	390	GLY	0	-0.004	0.000	13.176	-1.567	-1.567	0.000	0.000	0.000	0.000
324	A	391	GLN	0	0.043	0.029	14.253	-0.548	-0.548	0.000	0.000	0.000	0.000
325	A	392	ALA	0	0.010	0.015	14.717	0.005	0.005	0.000	0.000	0.000	0.000
326	A	393	VAL	0	0.020	0.000	9.342	-0.467	-0.467	0.000	0.000	0.000	0.000
327	A	394	GLN	0	-0.034	-0.012	12.288	-0.600	-0.600	0.000	0.000	0.000	0.000
328	A	395	ASN	0	0.003	-0.003	14.722	0.780	0.780	0.000	0.000	0.000	0.000
329	A	396	LEU	0	0.058	0.027	11.141	0.351	0.351	0.000	0.000	0.000	0.000
330	A	397	ASN	0	-0.057	-0.038	10.457	-2.096	-2.096	0.000	0.000	0.000	0.000
331	A	398	LEU	0	-0.044	-0.005	13.139	0.499	0.499	0.000	0.000	0.000	0.000
332	A	399	MET	0	-0.046	-0.008	16.476	0.309	0.309	0.000	0.000	0.000	0.000
333	A	400	MET	0	-0.028	-0.013	12.427	1.015	1.015	0.000	0.000	0.000	0.000
334	A	401	GLY	0	-0.029	0.001	14.339	-0.223	-0.223	0.000	0.000	0.000	0.000
335	A	402	LEU	0	-0.025	0.001	8.946	-0.200	-0.200	0.000	0.000	0.000	0.000
336	A	403	PRO	0	0.027	0.009	11.281	1.333	1.333	0.000	0.000	0.000	0.000
337	A	404	GLU	-1	-0.720	-0.824	12.807	-18.252	-18.252	0.000	0.000	0.000	0.000
338	A	405	ASN	0	-0.057	-0.042	13.237	-1.965	-1.965	0.000	0.000	0.000	0.000
339	A	406	THR	0	0.018	-0.007	7.533	-1.314	-1.314	0.000	0.000	0.000	0.000
340	A	407	GLY	0	0.040	0.025	7.214	-1.235	-1.235	0.000	0.000	0.000	0.000
341	A	408	LEU	0	-0.066	-0.028	7.818	0.659	0.659	0.000	0.000	0.000	0.000
342	A	409	GLN	0	-0.057	-0.033	11.504	0.982	0.982	0.000	0.000	0.000	0.000
343	A	410	TYR	0	-0.033	-0.008	11.222	0.547	0.547	0.000	0.000	0.000	0.000
344	A	411	GLN	0	0.007	-0.021	13.446	1.954	1.954	0.000	0.000	0.000	0.000
345	A	412	PRO	0	-0.028	-0.013	17.192	-0.416	-0.416	0.000	0.000	0.000	0.000
346	A	413	LEU	0	-0.027	-0.006	17.637	0.068	0.068	0.000	0.000	0.000	0.000
347	A	414	PHE	0	-0.012	-0.021	20.042	0.767	0.767	0.000	0.000	0.000	0.000
348	A	415	PRO	0	-0.001	0.014	23.545	-0.210	-0.210	0.000	0.000	0.000	0.000

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