FMO DATABASE

FMODB ID: K9K93

Calculation Name: 5CPC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CPC

Chain ID: A

ChEMBL ID:

UniProt ID: P40722

Base Structure: X-ray

Registration Date: 2023-06-22

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3938801.066158
FMO2-HF: Nuclear repulsion	3823348.050938
FMO2-HF: Total energy	-115453.01522
FMO2-MP2: Total energy	-115781.331031

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:30:LYS)

Summations of interaction energy for fragment #1(A:30: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.
-161.478	-159.856	15.53	-10.087	-7.062	-0.112

Interaction energy analysis for fragmet #1(A:30:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.917 / q_NPA : 0.937

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	32	ILE	0	0.027	0.024	3.879	-4.393	-2.753	-0.012	-0.747	-0.880	0.004
4	A	33	HIS	1	0.874	0.905	5.663	36.588	36.588	0.000	0.000	0.000	0.000
5	A	34	MET	0	0.020	0.038	9.071	1.625	1.625	0.000	0.000	0.000	0.000
6	A	35	GLY	0	0.052	0.013	11.479	0.401	0.401	0.000	0.000	0.000	0.000
7	A	36	GLY	0	0.022	0.022	13.631	0.971	0.971	0.000	0.000	0.000	0.000
8	A	37	TRP	0	0.017	0.007	8.735	1.424	1.424	0.000	0.000	0.000	0.000
9	A	38	ASP	-1	-0.822	-0.900	9.455	-26.161	-26.161	0.000	0.000	0.000	0.000
10	A	39	LYS	1	0.941	0.970	11.479	15.850	15.850	0.000	0.000	0.000	0.000
11	A	40	VAL	0	0.003	0.013	14.985	0.939	0.939	0.000	0.000	0.000	0.000
12	A	41	GLN	0	0.016	0.008	10.003	0.527	0.527	0.000	0.000	0.000	0.000
13	A	42	ASP	-1	-0.877	-0.942	13.886	-16.939	-16.939	0.000	0.000	0.000	0.000
14	A	43	HIS	0	-0.056	-0.008	16.173	1.109	1.109	0.000	0.000	0.000	0.000
15	A	44	PHE	0	-0.023	-0.008	15.728	0.631	0.631	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.911	0.935	16.180	11.547	11.547	0.000	0.000	0.000	0.000
17	A	46	ALA	0	0.057	0.021	13.459	-0.347	-0.347	0.000	0.000	0.000	0.000
18	A	47	GLU	-1	-0.772	-0.870	13.806	-13.321	-13.321	0.000	0.000	0.000	0.000
19	A	48	LYS	1	0.825	0.904	16.132	12.941	12.941	0.000	0.000	0.000	0.000
20	A	49	LYS	1	0.797	0.894	11.125	18.477	18.477	0.000	0.000	0.000	0.000
21	A	50	ASP	-1	-0.845	-0.922	9.922	-21.210	-21.210	0.000	0.000	0.000	0.000
22	A	51	HIS	0	-0.018	-0.009	12.286	-0.272	-0.272	0.000	0.000	0.000	0.000
23	A	52	ALA	0	-0.003	-0.007	15.031	0.239	0.239	0.000	0.000	0.000	0.000
24	A	53	LEU	0	-0.001	0.009	8.851	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	54	GLU	-1	-0.779	-0.851	13.030	-17.937	-17.937	0.000	0.000	0.000	0.000
26	A	55	VAL	0	0.000	0.009	15.160	0.465	0.465	0.000	0.000	0.000	0.000
27	A	56	LEU	0	-0.014	0.004	13.586	0.433	0.433	0.000	0.000	0.000	0.000
28	A	57	HIS	0	-0.010	-0.030	13.624	-0.199	-0.199	0.000	0.000	0.000	0.000
29	A	58	SER	0	-0.099	-0.064	15.466	0.612	0.612	0.000	0.000	0.000	0.000
30	A	59	ILE	0	-0.026	-0.015	19.138	0.507	0.507	0.000	0.000	0.000	0.000
31	A	60	ILE	0	-0.045	-0.021	14.160	0.296	0.296	0.000	0.000	0.000	0.000
32	A	61	HIS	1	0.828	0.918	16.409	15.772	15.772	0.000	0.000	0.000	0.000
33	A	69	GLY	0	-0.026	-0.031	23.999	0.024	0.024	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.856	-0.912	18.086	-17.318	-17.318	0.000	0.000	0.000	0.000
35	A	71	MET	0	-0.039	-0.015	21.193	0.663	0.663	0.000	0.000	0.000	0.000
36	A	72	GLU	-1	-0.871	-0.918	21.695	-12.181	-12.181	0.000	0.000	0.000	0.000
37	A	73	VAL	0	-0.005	-0.014	18.101	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	74	ASN	0	-0.044	-0.022	21.570	0.289	0.289	0.000	0.000	0.000	0.000
39	A	75	VAL	0	0.036	0.002	17.591	-0.273	-0.273	0.000	0.000	0.000	0.000
40	A	76	GLU	-1	-0.806	-0.875	19.329	-15.466	-15.466	0.000	0.000	0.000	0.000
41	A	77	ASP	-1	-0.789	-0.867	20.738	-12.577	-12.577	0.000	0.000	0.000	0.000
42	A	78	ILE	0	0.017	0.019	17.022	0.047	0.047	0.000	0.000	0.000	0.000
43	A	79	ASN	0	-0.016	-0.034	14.924	-1.670	-1.670	0.000	0.000	0.000	0.000
44	A	80	LYS	1	0.823	0.907	17.147	11.917	11.917	0.000	0.000	0.000	0.000
45	A	81	ILE	0	0.006	0.016	17.675	0.223	0.223	0.000	0.000	0.000	0.000
46	A	82	TYR	0	0.044	0.034	9.571	-0.632	-0.632	0.000	0.000	0.000	0.000
47	A	83	ALA	0	0.010	0.004	15.151	-0.187	-0.187	0.000	0.000	0.000	0.000
48	A	84	PHE	0	-0.014	-0.006	16.952	0.407	0.407	0.000	0.000	0.000	0.000
49	A	85	LYS	1	0.877	0.947	14.066	17.192	17.192	0.000	0.000	0.000	0.000
50	A	86	ARG	1	0.793	0.861	12.072	19.633	19.633	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.007	-0.004	15.191	0.419	0.419	0.000	0.000	0.000	0.000
52	A	88	GLN	0	0.002	0.002	18.472	-0.352	-0.352	0.000	0.000	0.000	0.000
53	A	89	HIS	0	-0.081	-0.041	12.239	-0.596	-0.596	0.000	0.000	0.000	0.000
54	A	90	LEU	0	-0.010	0.003	15.807	0.094	0.094	0.000	0.000	0.000	0.000
55	A	91	ALA	0	-0.014	0.017	18.343	0.631	0.631	0.000	0.000	0.000	0.000
56	A	92	CYS	0	-0.008	-0.014	20.879	-0.318	-0.318	0.000	0.000	0.000	0.000
57	A	93	PRO	0	0.062	0.018	20.670	0.108	0.108	0.000	0.000	0.000	0.000
58	A	94	ALA	0	-0.001	0.003	22.578	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	95	HIS	0	0.010	0.003	25.036	0.140	0.140	0.000	0.000	0.000	0.000
60	A	96	GLN	0	-0.034	-0.023	18.120	-0.401	-0.401	0.000	0.000	0.000	0.000
61	A	97	ASP	-1	-0.870	-0.928	22.924	-11.631	-11.631	0.000	0.000	0.000	0.000
62	A	98	LEU	0	-0.026	-0.013	25.284	0.187	0.187	0.000	0.000	0.000	0.000
63	A	99	PHE	0	-0.063	-0.019	22.519	0.156	0.156	0.000	0.000	0.000	0.000
64	A	100	THR	0	0.014	0.006	23.398	-0.258	-0.258	0.000	0.000	0.000	0.000
65	A	101	ILE	0	0.019	0.009	21.030	0.081	0.081	0.000	0.000	0.000	0.000
66	A	102	LYS	1	0.843	0.930	25.137	10.321	10.321	0.000	0.000	0.000	0.000
67	A	103	MET	0	-0.023	0.010	27.881	-0.311	-0.311	0.000	0.000	0.000	0.000
68	A	104	ASP	-1	-0.732	-0.823	30.422	-9.111	-9.111	0.000	0.000	0.000	0.000
69	A	105	ALA	0	-0.008	-0.010	33.870	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	106	SER	0	-0.072	-0.056	35.644	0.026	0.026	0.000	0.000	0.000	0.000
71	A	107	GLN	0	0.004	-0.007	31.544	-0.412	-0.412	0.000	0.000	0.000	0.000
72	A	108	THR	0	-0.013	-0.015	31.498	-0.262	-0.262	0.000	0.000	0.000	0.000
73	A	109	GLN	0	0.001	-0.012	29.597	-0.550	-0.550	0.000	0.000	0.000	0.000
74	A	110	PHE	0	0.016	-0.008	25.093	0.104	0.104	0.000	0.000	0.000	0.000
75	A	111	LEU	0	-0.030	-0.019	27.424	0.147	0.147	0.000	0.000	0.000	0.000
76	A	112	LEU	0	0.004	0.004	21.994	-0.142	-0.142	0.000	0.000	0.000	0.000
77	A	113	MET	0	-0.061	-0.019	25.877	0.407	0.407	0.000	0.000	0.000	0.000
78	A	114	VAL	0	0.041	0.020	25.533	-0.285	-0.285	0.000	0.000	0.000	0.000
79	A	115	GLY	0	0.020	0.001	27.791	0.401	0.401	0.000	0.000	0.000	0.000
80	A	116	ASP	-1	-0.912	-0.964	30.338	-8.893	-8.893	0.000	0.000	0.000	0.000
81	A	117	THR	0	-0.061	-0.033	30.650	0.224	0.224	0.000	0.000	0.000	0.000
82	A	118	VAL	0	0.018	-0.008	29.868	-0.373	-0.373	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.028	-0.004	25.423	0.124	0.124	0.000	0.000	0.000	0.000
84	A	120	SER	0	-0.013	-0.019	25.407	-0.172	-0.172	0.000	0.000	0.000	0.000
85	A	121	GLN	0	-0.015	0.002	27.511	0.142	0.142	0.000	0.000	0.000	0.000
86	A	122	SER	0	0.015	-0.015	24.724	-0.283	-0.283	0.000	0.000	0.000	0.000
87	A	123	ASN	0	-0.010	0.007	26.916	0.186	0.186	0.000	0.000	0.000	0.000
88	A	124	ILE	0	0.014	0.001	25.548	-0.463	-0.463	0.000	0.000	0.000	0.000
89	A	125	LYS	1	0.843	0.895	25.786	9.311	9.311	0.000	0.000	0.000	0.000
90	A	126	ASP	-1	-0.814	-0.894	26.320	-11.370	-11.370	0.000	0.000	0.000	0.000
91	A	127	ILE	0	-0.045	-0.015	20.984	-0.484	-0.484	0.000	0.000	0.000	0.000
92	A	128	LEU	0	0.001	-0.005	21.339	-0.817	-0.817	0.000	0.000	0.000	0.000
93	A	129	ASN	0	-0.006	0.002	22.359	0.433	0.433	0.000	0.000	0.000	0.000
94	A	130	ILE	0	-0.003	0.020	24.324	0.076	0.076	0.000	0.000	0.000	0.000
95	A	131	SER	0	0.008	-0.012	27.215	0.015	0.015	0.000	0.000	0.000	0.000
96	A	132	ASP	-1	-0.880	-0.948	30.889	-9.580	-9.580	0.000	0.000	0.000	0.000
97	A	133	ASP	-1	-0.864	-0.905	33.073	-9.115	-9.115	0.000	0.000	0.000	0.000
98	A	134	ALA	0	-0.054	-0.008	30.991	0.166	0.166	0.000	0.000	0.000	0.000
99	A	135	VAL	0	-0.017	-0.013	33.012	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	136	ILE	0	-0.008	-0.003	28.675	-0.352	-0.352	0.000	0.000	0.000	0.000
101	A	137	GLU	-1	-0.789	-0.885	31.091	-9.193	-9.193	0.000	0.000	0.000	0.000
102	A	138	SER	0	-0.006	-0.008	30.590	-0.252	-0.252	0.000	0.000	0.000	0.000
103	A	139	MET	0	-0.043	-0.015	25.109	-0.215	-0.215	0.000	0.000	0.000	0.000
104	A	140	SER	0	0.003	-0.020	28.992	0.147	0.147	0.000	0.000	0.000	0.000
105	A	141	ARG	1	0.910	0.949	27.281	10.548	10.548	0.000	0.000	0.000	0.000
106	A	142	GLU	-1	-0.838	-0.929	26.078	-11.099	-11.099	0.000	0.000	0.000	0.000
107	A	143	GLU	-1	-0.734	-0.853	24.396	-11.835	-11.835	0.000	0.000	0.000	0.000
108	A	144	ARG	1	0.905	0.937	23.640	10.525	10.525	0.000	0.000	0.000	0.000
109	A	145	GLN	0	-0.061	-0.029	21.292	0.138	0.138	0.000	0.000	0.000	0.000
110	A	146	LEU	0	0.061	0.033	18.096	-0.779	-0.779	0.000	0.000	0.000	0.000
111	A	147	PHE	0	0.021	-0.008	18.775	-1.024	-1.024	0.000	0.000	0.000	0.000
112	A	148	LEU	0	-0.005	0.003	19.254	-0.683	-0.683	0.000	0.000	0.000	0.000
113	A	149	GLN	0	0.069	0.035	16.289	0.022	0.022	0.000	0.000	0.000	0.000
114	A	150	ILE	0	-0.003	-0.004	14.562	-1.758	-1.758	0.000	0.000	0.000	0.000
115	A	151	CYS	0	-0.052	-0.021	14.539	-1.123	-1.123	0.000	0.000	0.000	0.000
116	A	152	GLU	-1	-0.927	-0.963	13.627	-19.335	-19.335	0.000	0.000	0.000	0.000
117	A	153	VAL	0	-0.002	-0.003	8.955	-1.748	-1.748	0.000	0.000	0.000	0.000
118	A	154	ILE	0	0.016	0.003	10.398	-2.803	-2.803	0.000	0.000	0.000	0.000
119	A	155	GLY	0	0.052	0.024	12.205	-0.787	-0.787	0.000	0.000	0.000	0.000
120	A	156	SER	0	-0.042	-0.024	8.055	-1.509	-1.509	0.000	0.000	0.000	0.000
121	A	157	LYS	1	0.783	0.876	4.493	52.607	52.681	-0.001	0.000	-0.072	0.000
122	A	158	MET	0	-0.031	-0.008	8.749	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	159	THR	0	-0.014	0.006	10.724	1.337	1.337	0.000	0.000	0.000	0.000
124	A	160	TRP	0	-0.002	-0.026	6.779	0.689	0.689	0.000	0.000	0.000	0.000
125	A	161	HIS	1	0.740	0.853	3.228	43.372	44.248	0.092	-0.252	-0.716	-0.002
126	A	162	PRO	0	0.097	0.061	7.498	-0.990	-0.990	0.000	0.000	0.000	0.000
127	A	163	GLU	-1	-0.803	-0.905	6.777	-35.839	-35.839	0.000	0.000	0.000	0.000
128	A	164	LEU	0	-0.054	-0.030	4.973	-0.281	-0.281	0.000	0.000	0.000	0.000
129	A	165	LEU	0	-0.020	-0.011	8.999	1.175	1.175	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.050	-0.030	12.509	0.806	0.806	0.000	0.000	0.000	0.000
131	A	167	GLU	-1	-0.865	-0.859	10.984	-25.617	-25.617	0.000	0.000	0.000	0.000
132	A	168	SER	0	0.016	-0.027	12.602	1.597	1.597	0.000	0.000	0.000	0.000
133	A	169	ILE	0	0.049	0.018	12.527	-1.775	-1.775	0.000	0.000	0.000	0.000
134	A	170	SER	0	0.001	-0.001	12.932	-0.776	-0.776	0.000	0.000	0.000	0.000
135	A	171	THR	0	-0.041	-0.035	7.723	-2.364	-2.364	0.000	0.000	0.000	0.000
136	A	172	LEU	0	0.008	0.009	7.902	-4.575	-4.575	0.000	0.000	0.000	0.000
137	A	173	ARG	1	0.882	0.950	8.888	16.623	16.623	0.000	0.000	0.000	0.000
138	A	174	LYS	1	0.917	0.952	7.754	30.967	30.967	0.000	0.000	0.000	0.000
139	A	175	GLU	-1	-0.807	-0.867	1.704	-132.340	-133.308	15.451	-9.088	-5.394	-0.114
140	A	176	VAL	0	-0.028	-0.013	5.902	-2.556	-2.556	0.000	0.000	0.000	0.000
141	A	177	THR	0	0.016	-0.016	9.149	0.302	0.302	0.000	0.000	0.000	0.000
142	A	178	GLY	0	0.016	0.011	8.563	2.131	2.131	0.000	0.000	0.000	0.000
143	A	179	ASN	0	-0.092	-0.039	6.244	0.390	0.390	0.000	0.000	0.000	0.000
144	A	180	ALA	0	0.050	0.030	7.820	3.425	3.425	0.000	0.000	0.000	0.000
145	A	181	GLN	0	0.062	0.039	8.995	0.193	0.193	0.000	0.000	0.000	0.000
146	A	182	ILE	0	0.017	0.012	11.054	2.007	2.007	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.839	0.908	11.641	23.847	23.847	0.000	0.000	0.000	0.000
148	A	184	THR	0	-0.021	-0.024	13.747	1.620	1.620	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.024	0.014	15.551	1.132	1.132	0.000	0.000	0.000	0.000
150	A	186	VAL	0	-0.001	-0.014	16.474	1.059	1.059	0.000	0.000	0.000	0.000
151	A	187	TYR	0	0.015	0.000	17.484	0.531	0.531	0.000	0.000	0.000	0.000
152	A	188	GLU	-1	-0.976	-0.978	19.661	-14.125	-14.125	0.000	0.000	0.000	0.000
153	A	189	MET	0	-0.038	-0.007	21.496	0.671	0.671	0.000	0.000	0.000	0.000
154	A	190	MET	0	-0.043	-0.010	22.329	0.723	0.723	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.748	0.863	23.153	13.664	13.664	0.000	0.000	0.000	0.000
156	A	192	PRO	0	0.028	0.026	23.862	-0.280	-0.280	0.000	0.000	0.000	0.000
157	A	193	ALA	0	-0.028	-0.004	24.918	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	194	GLU	-1	-0.760	-0.819	22.879	-12.821	-12.821	0.000	0.000	0.000	0.000
159	A	195	ALA	0	0.021	0.005	20.080	-0.480	-0.480	0.000	0.000	0.000	0.000
160	A	196	PRO	0	0.036	-0.004	15.827	0.102	0.102	0.000	0.000	0.000	0.000
161	A	197	ASP	-1	-0.909	-0.945	14.970	-21.600	-21.600	0.000	0.000	0.000	0.000
162	A	198	HIS	0	0.013	0.017	17.965	0.037	0.037	0.000	0.000	0.000	0.000
163	A	199	PRO	0	-0.038	-0.014	21.616	-0.358	-0.358	0.000	0.000	0.000	0.000
164	A	200	LEU	0	-0.014	-0.001	22.994	0.387	0.387	0.000	0.000	0.000	0.000
165	A	201	VAL	0	0.017	0.014	25.160	0.258	0.258	0.000	0.000	0.000	0.000
166	A	202	GLU	-1	-0.853	-0.929	28.999	-10.599	-10.599	0.000	0.000	0.000	0.000
167	A	203	TRP	0	-0.022	-0.027	31.045	0.245	0.245	0.000	0.000	0.000	0.000
168	A	204	GLN	0	-0.031	-0.018	33.171	0.429	0.429	0.000	0.000	0.000	0.000
169	A	205	ASP	-1	-0.854	-0.923	36.887	-8.204	-8.204	0.000	0.000	0.000	0.000
170	A	206	SER	0	0.018	0.006	38.458	0.163	0.163	0.000	0.000	0.000	0.000
171	A	207	LEU	0	-0.053	-0.010	37.271	0.098	0.098	0.000	0.000	0.000	0.000
172	A	208	THR	0	-0.008	-0.035	41.400	0.062	0.062	0.000	0.000	0.000	0.000
173	A	209	ALA	0	0.022	-0.003	42.328	-0.184	-0.184	0.000	0.000	0.000	0.000
174	A	210	ASP	-1	-0.873	-0.927	42.704	-7.003	-7.003	0.000	0.000	0.000	0.000
175	A	211	GLU	-1	-0.770	-0.871	40.518	-7.704	-7.704	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.813	0.910	38.214	7.810	7.810	0.000	0.000	0.000	0.000
177	A	213	SER	0	-0.034	-0.029	38.128	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	214	MET	0	-0.054	-0.019	39.580	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	215	LEU	0	0.011	-0.003	34.424	-0.178	-0.178	0.000	0.000	0.000	0.000
180	A	216	ALA	0	0.032	0.034	34.521	-0.337	-0.337	0.000	0.000	0.000	0.000
181	A	217	CYS	0	-0.023	0.015	34.304	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	218	ILE	0	-0.005	0.012	30.932	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	219	ASN	0	-0.038	-0.032	28.302	-0.744	-0.744	0.000	0.000	0.000	0.000
184	A	220	ALA	0	-0.015	-0.011	30.125	0.078	0.078	0.000	0.000	0.000	0.000
185	A	221	GLY	0	-0.030	-0.010	31.983	0.144	0.144	0.000	0.000	0.000	0.000
186	A	222	ASN	0	-0.069	-0.031	31.309	0.396	0.396	0.000	0.000	0.000	0.000
187	A	223	PHE	0	0.049	0.007	33.734	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	224	GLU	-1	-0.830	-0.878	28.700	-10.446	-10.446	0.000	0.000	0.000	0.000
189	A	225	PRO	0	0.058	0.027	29.873	-0.387	-0.387	0.000	0.000	0.000	0.000
190	A	226	THR	0	-0.039	-0.027	26.374	-0.366	-0.366	0.000	0.000	0.000	0.000
191	A	227	THR	0	-0.042	-0.028	24.606	-0.537	-0.537	0.000	0.000	0.000	0.000
192	A	228	GLN	0	-0.037	-0.013	26.398	-0.403	-0.403	0.000	0.000	0.000	0.000
193	A	229	PHE	0	0.060	0.015	27.580	0.307	0.307	0.000	0.000	0.000	0.000
194	A	230	CYS	0	-0.035	0.006	22.319	-0.191	-0.191	0.000	0.000	0.000	0.000
195	A	231	LYS	1	0.852	0.916	23.083	10.946	10.946	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.030	-0.006	25.008	0.139	0.139	0.000	0.000	0.000	0.000
197	A	233	GLY	0	0.029	0.012	25.971	-0.546	-0.546	0.000	0.000	0.000	0.000
198	A	234	TYR	0	-0.031	-0.068	26.150	0.556	0.556	0.000	0.000	0.000	0.000
199	A	235	GLN	0	0.013	0.014	28.326	-0.513	-0.513	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.802	-0.857	30.601	-8.990	-8.990	0.000	0.000	0.000	0.000
201	A	237	VAL	0	-0.004	-0.008	33.664	-0.120	-0.120	0.000	0.000	0.000	0.000
202	A	238	GLN	0	-0.009	-0.028	36.014	0.030	0.030	0.000	0.000	0.000	0.000
203	A	239	GLY	0	-0.028	0.002	38.678	0.233	0.233	0.000	0.000	0.000	0.000
204	A	240	GLU	-1	-0.960	-0.957	39.013	-7.689	-7.689	0.000	0.000	0.000	0.000
205	A	241	VAL	0	0.012	-0.004	33.609	-0.241	-0.241	0.000	0.000	0.000	0.000
206	A	242	ALA	0	0.002	0.010	33.510	0.106	0.106	0.000	0.000	0.000	0.000
207	A	243	PHE	0	0.064	0.024	31.750	-0.416	-0.416	0.000	0.000	0.000	0.000
208	A	244	SER	0	-0.055	-0.034	29.668	0.239	0.239	0.000	0.000	0.000	0.000
209	A	245	MET	0	-0.037	0.006	27.676	-0.206	-0.206	0.000	0.000	0.000	0.000
210	A	246	MET	0	-0.016	0.002	20.205	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	247	HIS	0	0.039	0.013	25.119	-0.246	-0.246	0.000	0.000	0.000	0.000
212	A	248	PRO	0	0.032	0.023	24.693	-0.646	-0.646	0.000	0.000	0.000	0.000
213	A	249	CYS	0	-0.025	-0.007	24.271	-0.330	-0.330	0.000	0.000	0.000	0.000
214	A	250	ILE	0	-0.001	0.002	19.966	-0.642	-0.642	0.000	0.000	0.000	0.000
215	A	251	SER	0	0.034	-0.007	19.838	-0.752	-0.752	0.000	0.000	0.000	0.000
216	A	252	TYR	0	-0.015	-0.022	20.352	-0.670	-0.670	0.000	0.000	0.000	0.000
217	A	253	LEU	0	-0.045	-0.020	17.119	-0.573	-0.573	0.000	0.000	0.000	0.000
218	A	254	LEU	0	-0.033	-0.006	14.868	-1.259	-1.259	0.000	0.000	0.000	0.000
219	A	255	HIS	0	-0.020	-0.029	15.453	-1.669	-1.669	0.000	0.000	0.000	0.000
220	A	256	SER	0	-0.095	-0.049	17.992	0.561	0.561	0.000	0.000	0.000	0.000
221	A	257	TYR	0	-0.005	0.002	16.457	-0.195	-0.195	0.000	0.000	0.000	0.000
222	A	258	SER	0	0.024	0.022	17.787	-1.367	-1.367	0.000	0.000	0.000	0.000
223	A	259	PRO	0	0.045	0.029	16.108	0.731	0.731	0.000	0.000	0.000	0.000
224	A	260	PHE	0	0.014	-0.004	17.609	0.327	0.327	0.000	0.000	0.000	0.000
225	A	261	SER	0	-0.050	-0.035	21.716	0.316	0.316	0.000	0.000	0.000	0.000
226	A	262	GLU	-1	-0.888	-0.948	25.183	-10.508	-10.508	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.043	-0.024	22.746	0.340	0.340	0.000	0.000	0.000	0.000
228	A	264	LYS	1	0.924	0.986	26.277	11.267	11.267	0.000	0.000	0.000	0.000
229	A	265	PRO	0	0.019	0.000	27.397	0.059	0.059	0.000	0.000	0.000	0.000
230	A	266	THR	0	-0.016	-0.022	26.134	0.251	0.251	0.000	0.000	0.000	0.000
231	A	267	ASN	0	-0.035	-0.027	22.645	-0.350	-0.350	0.000	0.000	0.000	0.000
232	A	268	SER	0	0.027	-0.014	25.573	-0.219	-0.219	0.000	0.000	0.000	0.000
233	A	269	GLY	0	-0.036	-0.003	28.836	0.258	0.258	0.000	0.000	0.000	0.000
234	A	270	PHE	0	-0.044	-0.024	24.229	0.129	0.129	0.000	0.000	0.000	0.000
235	A	271	LEU	0	0.044	0.023	25.719	0.096	0.096	0.000	0.000	0.000	0.000
236	A	272	LYS	1	0.979	0.988	27.419	9.111	9.111	0.000	0.000	0.000	0.000
237	A	273	LYS	1	0.943	0.968	29.143	10.671	10.671	0.000	0.000	0.000	0.000
238	A	274	LEU	0	-0.006	0.009	23.959	0.160	0.160	0.000	0.000	0.000	0.000
239	A	275	ASN	0	-0.040	-0.039	28.410	-0.251	-0.251	0.000	0.000	0.000	0.000
240	A	276	GLN	0	-0.062	-0.024	31.200	0.207	0.207	0.000	0.000	0.000	0.000
241	A	277	ASP	-1	-0.759	-0.877	30.316	-10.109	-10.109	0.000	0.000	0.000	0.000
242	A	278	TYR	0	-0.012	-0.012	29.066	0.310	0.310	0.000	0.000	0.000	0.000
243	A	279	ASN	0	-0.024	-0.028	31.900	0.149	0.149	0.000	0.000	0.000	0.000
244	A	280	ASP	-1	-0.847	-0.925	35.478	-8.111	-8.111	0.000	0.000	0.000	0.000
245	A	281	TYR	0	-0.057	-0.040	33.166	0.142	0.142	0.000	0.000	0.000	0.000
246	A	282	HIS	0	0.031	0.004	32.426	0.434	0.434	0.000	0.000	0.000	0.000
247	A	283	ALA	0	-0.049	-0.018	36.965	0.228	0.228	0.000	0.000	0.000	0.000
248	A	284	LYS	1	0.783	0.847	38.344	8.491	8.491	0.000	0.000	0.000	0.000
249	A	285	LYS	1	0.827	0.912	34.783	9.180	9.180	0.000	0.000	0.000	0.000
250	A	286	MET	0	-0.007	-0.007	38.790	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	287	PHE	0	-0.025	-0.011	41.591	0.168	0.168	0.000	0.000	0.000	0.000
252	A	288	ILE	0	0.024	0.001	35.395	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	289	ASP	-1	-0.699	-0.816	35.897	-9.107	-9.107	0.000	0.000	0.000	0.000
254	A	290	VAL	0	0.019	0.023	37.692	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	291	ILE	0	-0.083	-0.038	37.754	0.113	0.113	0.000	0.000	0.000	0.000
256	A	292	LEU	0	-0.014	-0.008	32.395	-0.123	-0.123	0.000	0.000	0.000	0.000
257	A	293	GLU	-1	-0.895	-0.956	35.048	-8.217	-8.217	0.000	0.000	0.000	0.000
258	A	294	LYS	1	0.829	0.915	37.232	7.685	7.685	0.000	0.000	0.000	0.000
259	A	295	LEU	0	-0.014	0.017	33.849	0.018	0.018	0.000	0.000	0.000	0.000
260	A	296	TYR	0	0.004	-0.029	30.374	-0.131	-0.131	0.000	0.000	0.000	0.000
261	A	297	LEU	0	-0.054	-0.037	34.085	-0.088	-0.088	0.000	0.000	0.000	0.000
262	A	298	THR	0	-0.068	-0.045	36.698	0.086	0.086	0.000	0.000	0.000	0.000
263	A	299	HIS	0	-0.026	-0.009	31.794	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	300	GLU	-1	-0.956	-0.988	31.315	-10.224	-10.224	0.000	0.000	0.000	0.000
265	A	301	ARG	1	0.838	0.916	31.235	8.671	8.671	0.000	0.000	0.000	0.000
266	A	302	SER	0	0.019	-0.002	26.575	-0.390	-0.390	0.000	0.000	0.000	0.000
267	A	303	LEU	0	-0.009	-0.016	28.034	0.399	0.399	0.000	0.000	0.000	0.000
268	A	304	HIS	0	-0.077	-0.021	21.277	-0.411	-0.411	0.000	0.000	0.000	0.000
269	A	305	ILE	0	0.021	0.012	25.724	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	306	GLY	0	0.001	0.012	26.739	-0.555	-0.555	0.000	0.000	0.000	0.000
271	A	307	LYS	1	0.903	0.932	27.659	10.504	10.504	0.000	0.000	0.000	0.000
272	A	308	ASP	-1	-0.861	-0.917	28.304	-10.413	-10.413	0.000	0.000	0.000	0.000
273	A	309	GLY	0	0.001	0.012	25.942	-0.298	-0.298	0.000	0.000	0.000	0.000
274	A	310	CYS	0	-0.097	-0.051	23.780	-0.735	-0.735	0.000	0.000	0.000	0.000
275	A	311	SER	0	-0.018	-0.045	23.039	0.013	0.013	0.000	0.000	0.000	0.000
276	A	312	ARG	1	0.839	0.911	21.054	11.928	11.928	0.000	0.000	0.000	0.000
277	A	313	ASN	0	0.020	-0.001	22.223	-0.124	-0.124	0.000	0.000	0.000	0.000
278	A	314	ILE	0	-0.015	0.013	17.407	0.167	0.167	0.000	0.000	0.000	0.000
279	A	315	LEU	0	0.019	0.027	19.249	0.053	0.053	0.000	0.000	0.000	0.000
280	A	316	LEU	0	-0.033	-0.024	13.870	-0.308	-0.308	0.000	0.000	0.000	0.000
281	A	317	THR	0	0.028	0.029	10.600	-0.531	-0.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:LYS)