FMO DATABASE

FMODB ID: R9Q98

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3927515.123882
FMO2-HF: Nuclear repulsion	3812065.928186
FMO2-HF: Total energy	-115449.195696
FMO2-MP2: Total energy	-115777.805803

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.
-79.432	-77.02	0.011	-0.864	-1.557	0

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 : 0.997 / q_NPA : 0.976

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	0.047	0.038	3.873	-5.693	-4.092	-0.007	-0.676	-0.917	0.001
4	A	33	HIS	1	0.865	0.905	5.121	40.111	40.111	0.000	0.000	0.000	0.000
5	A	34	MET	0	0.034	0.046	8.772	1.770	1.770	0.000	0.000	0.000	0.000
6	A	35	GLY	0	0.041	0.008	11.352	0.299	0.299	0.000	0.000	0.000	0.000
7	A	36	GLY	0	0.032	0.024	13.863	0.930	0.930	0.000	0.000	0.000	0.000
8	A	37	TRP	0	0.033	0.011	8.655	1.411	1.411	0.000	0.000	0.000	0.000
9	A	38	ASP	-1	-0.832	-0.919	9.953	-26.076	-26.076	0.000	0.000	0.000	0.000
10	A	39	LYS	1	0.962	0.977	11.669	16.080	16.080	0.000	0.000	0.000	0.000
11	A	40	VAL	0	-0.022	0.006	15.011	0.933	0.933	0.000	0.000	0.000	0.000
12	A	41	GLN	0	0.054	0.027	9.281	1.218	1.218	0.000	0.000	0.000	0.000
13	A	42	ASP	-1	-0.946	-0.971	13.751	-17.024	-17.024	0.000	0.000	0.000	0.000
14	A	43	HIS	0	-0.076	-0.026	16.320	1.057	1.057	0.000	0.000	0.000	0.000
15	A	44	PHE	0	-0.034	-0.013	15.177	0.671	0.671	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.926	0.964	16.158	11.515	11.515	0.000	0.000	0.000	0.000
17	A	46	ALA	0	0.046	0.006	13.178	-0.340	-0.340	0.000	0.000	0.000	0.000
18	A	47	GLU	-1	-0.879	-0.948	13.226	-12.930	-12.930	0.000	0.000	0.000	0.000
19	A	48	LYS	1	0.917	0.960	15.593	12.423	12.423	0.000	0.000	0.000	0.000
20	A	49	LYS	1	0.860	0.942	10.820	18.924	18.924	0.000	0.000	0.000	0.000
21	A	50	ASP	-1	-0.827	-0.913	9.215	-20.990	-20.990	0.000	0.000	0.000	0.000
22	A	51	HIS	0	-0.021	-0.012	11.802	-0.195	-0.195	0.000	0.000	0.000	0.000
23	A	52	ALA	0	0.007	-0.006	14.582	0.114	0.114	0.000	0.000	0.000	0.000
24	A	53	LEU	0	0.009	0.009	8.286	0.049	0.049	0.000	0.000	0.000	0.000
25	A	54	GLU	-1	-0.774	-0.833	12.757	-17.147	-17.147	0.000	0.000	0.000	0.000
26	A	55	VAL	0	-0.027	-0.010	14.777	0.524	0.524	0.000	0.000	0.000	0.000
27	A	56	LEU	0	-0.022	-0.020	13.112	0.369	0.369	0.000	0.000	0.000	0.000
28	A	57	HIS	0	-0.010	-0.010	13.688	-0.130	-0.130	0.000	0.000	0.000	0.000
29	A	58	SER	0	-0.089	-0.049	15.453	0.570	0.570	0.000	0.000	0.000	0.000
30	A	59	ILE	0	-0.024	0.000	18.914	0.567	0.567	0.000	0.000	0.000	0.000
31	A	60	ILE	0	-0.057	-0.038	14.120	0.233	0.233	0.000	0.000	0.000	0.000
32	A	61	HIS	1	0.870	0.954	16.637	15.346	15.346	0.000	0.000	0.000	0.000
33	A	69	GLY	0	-0.040	-0.038	23.985	0.089	0.089	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.937	-0.957	18.735	-16.251	-16.251	0.000	0.000	0.000	0.000
35	A	71	MET	0	-0.024	-0.009	21.984	0.613	0.613	0.000	0.000	0.000	0.000
36	A	72	GLU	-1	-0.908	-0.941	22.599	-11.427	-11.427	0.000	0.000	0.000	0.000
37	A	73	VAL	0	-0.002	-0.012	19.203	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	74	ASN	0	-0.035	-0.034	22.534	0.434	0.434	0.000	0.000	0.000	0.000
39	A	75	VAL	0	0.028	-0.001	17.857	-0.283	-0.283	0.000	0.000	0.000	0.000
40	A	76	GLU	-1	-0.835	-0.901	19.710	-14.420	-14.420	0.000	0.000	0.000	0.000
41	A	77	ASP	-1	-0.860	-0.945	21.384	-11.924	-11.924	0.000	0.000	0.000	0.000
42	A	78	ILE	0	0.002	0.012	17.796	-0.163	-0.163	0.000	0.000	0.000	0.000
43	A	79	ASN	0	-0.019	-0.033	15.510	-1.517	-1.517	0.000	0.000	0.000	0.000
44	A	80	LYS	1	0.862	0.945	17.501	11.231	11.231	0.000	0.000	0.000	0.000
45	A	81	ILE	0	0.019	0.033	18.020	0.058	0.058	0.000	0.000	0.000	0.000
46	A	82	TYR	0	0.058	0.024	9.185	-0.459	-0.459	0.000	0.000	0.000	0.000
47	A	83	ALA	0	-0.003	-0.007	15.075	-0.195	-0.195	0.000	0.000	0.000	0.000
48	A	84	PHE	0	-0.024	-0.015	16.712	0.294	0.294	0.000	0.000	0.000	0.000
49	A	85	LYS	1	0.968	1.008	13.495	16.618	16.618	0.000	0.000	0.000	0.000
50	A	86	ARG	1	0.772	0.840	11.808	18.088	18.088	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.018	-0.008	14.770	0.339	0.339	0.000	0.000	0.000	0.000
52	A	88	GLN	0	-0.002	-0.009	17.957	-0.446	-0.446	0.000	0.000	0.000	0.000
53	A	89	HIS	0	-0.116	-0.054	12.162	-0.354	-0.354	0.000	0.000	0.000	0.000
54	A	90	LEU	0	0.015	0.007	15.366	0.052	0.052	0.000	0.000	0.000	0.000
55	A	91	ALA	0	-0.039	0.001	17.877	0.607	0.607	0.000	0.000	0.000	0.000
56	A	92	CYS	0	-0.019	-0.024	20.567	-0.265	-0.265	0.000	0.000	0.000	0.000
57	A	93	PRO	0	0.047	0.006	20.299	0.041	0.041	0.000	0.000	0.000	0.000
58	A	94	ALA	0	0.011	0.008	22.074	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	95	HIS	0	0.024	0.005	24.824	0.061	0.061	0.000	0.000	0.000	0.000
60	A	96	GLN	0	-0.029	-0.013	17.864	-0.319	-0.319	0.000	0.000	0.000	0.000
61	A	97	ASP	-1	-0.869	-0.918	22.817	-11.134	-11.134	0.000	0.000	0.000	0.000
62	A	98	LEU	0	-0.041	-0.027	25.238	0.126	0.126	0.000	0.000	0.000	0.000
63	A	99	PHE	0	-0.047	0.005	22.303	0.166	0.166	0.000	0.000	0.000	0.000
64	A	100	THR	0	-0.037	-0.021	23.429	-0.171	-0.171	0.000	0.000	0.000	0.000
65	A	101	ILE	0	0.068	0.028	21.065	0.140	0.140	0.000	0.000	0.000	0.000
66	A	102	LYS	1	0.850	0.934	25.463	9.956	9.956	0.000	0.000	0.000	0.000
67	A	103	MET	0	-0.005	0.028	28.571	-0.252	-0.252	0.000	0.000	0.000	0.000
68	A	104	ASP	-1	-0.718	-0.817	30.815	-8.773	-8.773	0.000	0.000	0.000	0.000
69	A	105	ALA	0	-0.010	-0.003	34.309	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	106	SER	0	-0.070	-0.073	36.093	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	107	GLN	0	-0.033	-0.044	32.142	-0.239	-0.239	0.000	0.000	0.000	0.000
72	A	108	THR	0	-0.036	-0.019	31.820	-0.199	-0.199	0.000	0.000	0.000	0.000
73	A	109	GLN	0	-0.010	0.005	30.098	-0.410	-0.410	0.000	0.000	0.000	0.000
74	A	110	PHE	0	-0.004	-0.011	25.816	0.064	0.064	0.000	0.000	0.000	0.000
75	A	111	LEU	0	-0.021	-0.024	27.844	0.065	0.065	0.000	0.000	0.000	0.000
76	A	112	LEU	0	-0.004	0.001	22.314	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	113	MET	0	-0.020	-0.013	25.926	0.370	0.370	0.000	0.000	0.000	0.000
78	A	114	VAL	0	0.048	0.026	24.917	-0.384	-0.384	0.000	0.000	0.000	0.000
79	A	115	GLY	0	-0.010	-0.015	27.318	0.322	0.322	0.000	0.000	0.000	0.000
80	A	116	ASP	-1	-0.902	-0.961	30.141	-8.497	-8.497	0.000	0.000	0.000	0.000
81	A	117	THR	0	-0.065	-0.021	30.465	0.216	0.216	0.000	0.000	0.000	0.000
82	A	118	VAL	0	-0.005	-0.009	29.739	-0.352	-0.352	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.021	-0.005	25.035	0.157	0.157	0.000	0.000	0.000	0.000
84	A	120	SER	0	0.009	-0.003	25.702	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	121	GLN	0	0.028	0.003	27.856	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	122	SER	0	-0.022	-0.012	25.291	-0.268	-0.268	0.000	0.000	0.000	0.000
87	A	123	ASN	0	0.059	0.050	27.276	0.176	0.176	0.000	0.000	0.000	0.000
88	A	124	ILE	0	-0.026	-0.022	26.651	-0.426	-0.426	0.000	0.000	0.000	0.000
89	A	125	LYS	1	0.922	0.949	26.965	8.823	8.823	0.000	0.000	0.000	0.000
90	A	126	ASP	-1	-0.834	-0.891	26.899	-10.581	-10.581	0.000	0.000	0.000	0.000
91	A	127	ILE	0	-0.036	-0.026	21.825	-0.406	-0.406	0.000	0.000	0.000	0.000
92	A	128	LEU	0	-0.016	-0.012	22.617	-0.654	-0.654	0.000	0.000	0.000	0.000
93	A	129	ASN	0	-0.012	0.023	23.844	0.252	0.252	0.000	0.000	0.000	0.000
94	A	130	ILE	0	-0.035	-0.020	25.762	0.084	0.084	0.000	0.000	0.000	0.000
95	A	131	SER	0	0.011	-0.015	28.802	0.157	0.157	0.000	0.000	0.000	0.000
96	A	132	ASP	-1	-0.905	-0.932	32.243	-8.820	-8.820	0.000	0.000	0.000	0.000
97	A	133	ASP	-1	-0.978	-0.989	34.188	-8.425	-8.425	0.000	0.000	0.000	0.000
98	A	134	ALA	0	-0.007	-0.007	32.664	0.083	0.083	0.000	0.000	0.000	0.000
99	A	135	VAL	0	-0.048	-0.032	34.481	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	136	ILE	0	-0.008	-0.009	30.262	-0.299	-0.299	0.000	0.000	0.000	0.000
101	A	137	GLU	-1	-0.879	-0.942	32.447	-8.559	-8.559	0.000	0.000	0.000	0.000
102	A	138	SER	0	-0.030	-0.014	32.078	-0.304	-0.304	0.000	0.000	0.000	0.000
103	A	139	MET	0	-0.013	-0.002	26.616	-0.274	-0.274	0.000	0.000	0.000	0.000
104	A	140	SER	0	0.005	-0.004	30.290	0.121	0.121	0.000	0.000	0.000	0.000
105	A	141	ARG	1	0.929	0.934	28.492	9.718	9.718	0.000	0.000	0.000	0.000
106	A	142	GLU	-1	-0.848	-0.929	26.793	-10.589	-10.589	0.000	0.000	0.000	0.000
107	A	143	GLU	-1	-0.788	-0.877	25.159	-11.134	-11.134	0.000	0.000	0.000	0.000
108	A	144	ARG	1	0.931	0.964	24.627	10.040	10.040	0.000	0.000	0.000	0.000
109	A	145	GLN	0	-0.027	-0.008	21.534	0.092	0.092	0.000	0.000	0.000	0.000
110	A	146	LEU	0	0.073	0.040	19.421	-0.672	-0.672	0.000	0.000	0.000	0.000
111	A	147	PHE	0	-0.007	-0.018	19.799	-0.892	-0.892	0.000	0.000	0.000	0.000
112	A	148	LEU	0	0.004	-0.015	20.130	-0.547	-0.547	0.000	0.000	0.000	0.000
113	A	149	GLN	0	0.059	0.026	16.460	0.103	0.103	0.000	0.000	0.000	0.000
114	A	150	ILE	0	0.002	0.001	15.278	-1.450	-1.450	0.000	0.000	0.000	0.000
115	A	151	CYS	0	-0.029	-0.006	15.592	-0.837	-0.837	0.000	0.000	0.000	0.000
116	A	152	GLU	-1	-0.941	-0.961	13.985	-18.014	-18.014	0.000	0.000	0.000	0.000
117	A	153	VAL	0	-0.024	-0.003	10.090	-1.596	-1.596	0.000	0.000	0.000	0.000
118	A	154	ILE	0	0.010	-0.006	10.966	-2.183	-2.183	0.000	0.000	0.000	0.000
119	A	155	GLY	0	0.018	0.015	12.792	-0.553	-0.553	0.000	0.000	0.000	0.000
120	A	156	SER	0	-0.016	-0.029	8.493	-1.221	-1.221	0.000	0.000	0.000	0.000
121	A	157	LYS	1	0.851	0.929	5.129	41.289	41.289	0.000	0.000	0.000	0.000
122	A	158	MET	0	0.003	0.001	9.049	-0.677	-0.677	0.000	0.000	0.000	0.000
123	A	159	THR	0	-0.045	0.006	11.100	1.173	1.173	0.000	0.000	0.000	0.000
124	A	160	TRP	0	0.018	-0.020	6.812	0.229	0.229	0.000	0.000	0.000	0.000
125	A	161	HIS	1	0.714	0.855	3.483	41.377	42.074	0.019	-0.178	-0.538	-0.001
126	A	162	PRO	0	0.091	0.054	8.000	-0.320	-0.320	0.000	0.000	0.000	0.000
127	A	163	GLU	-1	-0.805	-0.914	6.304	-36.007	-36.007	0.000	0.000	0.000	0.000
128	A	164	LEU	0	-0.053	-0.028	6.011	0.321	0.321	0.000	0.000	0.000	0.000
129	A	165	LEU	0	-0.016	-0.022	9.635	0.827	0.827	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.027	-0.006	12.979	1.001	1.001	0.000	0.000	0.000	0.000
131	A	167	GLU	-1	-0.936	-0.943	11.064	-24.373	-24.373	0.000	0.000	0.000	0.000
132	A	168	SER	0	-0.001	-0.004	13.824	1.547	1.547	0.000	0.000	0.000	0.000
133	A	169	ILE	0	0.053	0.014	14.252	-1.256	-1.256	0.000	0.000	0.000	0.000
134	A	170	SER	0	0.016	0.008	14.557	-0.694	-0.694	0.000	0.000	0.000	0.000
135	A	171	THR	0	-0.018	0.003	9.405	-0.523	-0.523	0.000	0.000	0.000	0.000
136	A	172	LEU	0	0.027	0.020	9.890	-2.884	-2.884	0.000	0.000	0.000	0.000
137	A	173	ARG	1	0.940	0.963	10.642	15.654	15.654	0.000	0.000	0.000	0.000
138	A	174	LYS	1	0.983	1.001	9.074	29.082	29.082	0.000	0.000	0.000	0.000
139	A	175	GLU	-1	-0.966	-0.962	4.585	-54.546	-54.432	-0.001	-0.010	-0.102	0.000
140	A	176	VAL	0	-0.039	-0.025	8.165	-1.032	-1.032	0.000	0.000	0.000	0.000
141	A	177	THR	0	-0.021	-0.026	10.973	-0.226	-0.226	0.000	0.000	0.000	0.000
142	A	178	GLY	0	-0.039	-0.024	10.043	1.089	1.089	0.000	0.000	0.000	0.000
143	A	179	ASN	0	-0.042	-0.022	7.765	1.026	1.026	0.000	0.000	0.000	0.000
144	A	180	ALA	0	0.045	0.023	9.355	2.386	2.386	0.000	0.000	0.000	0.000
145	A	181	GLN	0	0.031	0.013	9.196	-0.404	-0.404	0.000	0.000	0.000	0.000
146	A	182	ILE	0	0.030	0.039	12.578	1.610	1.610	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.971	0.986	12.940	23.933	23.933	0.000	0.000	0.000	0.000
148	A	184	THR	0	-0.032	-0.029	14.760	1.134	1.134	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.016	0.012	16.730	0.969	0.969	0.000	0.000	0.000	0.000
150	A	186	VAL	0	-0.031	-0.025	18.140	0.854	0.854	0.000	0.000	0.000	0.000
151	A	187	TYR	0	0.012	0.013	19.395	0.405	0.405	0.000	0.000	0.000	0.000
152	A	188	GLU	-1	-0.923	-0.957	20.691	-13.879	-13.879	0.000	0.000	0.000	0.000
153	A	189	MET	0	-0.047	-0.020	22.875	0.668	0.668	0.000	0.000	0.000	0.000
154	A	190	MET	0	-0.050	-0.027	24.011	0.660	0.660	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.782	0.897	25.010	12.720	12.720	0.000	0.000	0.000	0.000
156	A	192	PRO	0	0.028	0.040	25.340	-0.305	-0.305	0.000	0.000	0.000	0.000
157	A	193	ALA	0	-0.051	-0.028	25.769	-0.243	-0.243	0.000	0.000	0.000	0.000
158	A	194	GLU	-1	-0.752	-0.861	24.079	-12.319	-12.319	0.000	0.000	0.000	0.000
159	A	195	ALA	0	0.024	0.001	21.131	-0.481	-0.481	0.000	0.000	0.000	0.000
160	A	196	PRO	0	-0.032	-0.043	17.612	0.125	0.125	0.000	0.000	0.000	0.000
161	A	197	ASP	-1	-0.923	-0.975	17.668	-17.993	-17.993	0.000	0.000	0.000	0.000
162	A	198	HIS	0	-0.061	0.002	19.409	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	199	PRO	0	-0.003	0.002	22.744	-0.263	-0.263	0.000	0.000	0.000	0.000
164	A	200	LEU	0	-0.049	-0.015	24.221	0.390	0.390	0.000	0.000	0.000	0.000
165	A	201	VAL	0	0.034	0.024	26.274	0.192	0.192	0.000	0.000	0.000	0.000
166	A	202	GLU	-1	-0.887	-0.950	30.020	-10.341	-10.341	0.000	0.000	0.000	0.000
167	A	203	TRP	0	-0.004	-0.020	32.154	0.248	0.248	0.000	0.000	0.000	0.000
168	A	204	GLN	0	-0.027	-0.013	34.095	0.335	0.335	0.000	0.000	0.000	0.000
169	A	205	ASP	-1	-0.866	-0.927	37.869	-7.910	-7.910	0.000	0.000	0.000	0.000
170	A	206	SER	0	0.023	0.012	39.787	0.141	0.141	0.000	0.000	0.000	0.000
171	A	207	LEU	0	-0.060	-0.018	38.346	0.113	0.113	0.000	0.000	0.000	0.000
172	A	208	THR	0	0.018	0.005	42.699	0.042	0.042	0.000	0.000	0.000	0.000
173	A	209	ALA	0	0.016	-0.010	44.333	-0.145	-0.145	0.000	0.000	0.000	0.000
174	A	210	ASP	-1	-0.885	-0.945	44.928	-6.682	-6.682	0.000	0.000	0.000	0.000
175	A	211	GLU	-1	-0.837	-0.925	42.567	-7.398	-7.398	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.853	0.923	40.051	7.648	7.648	0.000	0.000	0.000	0.000
177	A	213	SER	0	-0.019	-0.012	40.338	-0.178	-0.178	0.000	0.000	0.000	0.000
178	A	214	MET	0	-0.057	-0.010	41.783	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	215	LEU	0	0.001	-0.011	36.499	-0.137	-0.137	0.000	0.000	0.000	0.000
180	A	216	ALA	0	0.013	0.027	36.723	-0.294	-0.294	0.000	0.000	0.000	0.000
181	A	217	CYS	0	-0.058	-0.030	36.290	-0.229	-0.229	0.000	0.000	0.000	0.000
182	A	218	ILE	0	0.006	0.022	33.022	-0.114	-0.114	0.000	0.000	0.000	0.000
183	A	219	ASN	0	-0.071	-0.044	30.511	-0.595	-0.595	0.000	0.000	0.000	0.000
184	A	220	ALA	0	-0.009	0.001	32.200	0.039	0.039	0.000	0.000	0.000	0.000
185	A	221	GLY	0	-0.037	-0.024	34.181	0.127	0.127	0.000	0.000	0.000	0.000
186	A	222	ASN	0	-0.039	-0.010	33.033	0.414	0.414	0.000	0.000	0.000	0.000
187	A	223	PHE	0	0.032	0.002	35.844	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	224	GLU	-1	-0.836	-0.893	30.637	-9.929	-9.929	0.000	0.000	0.000	0.000
189	A	225	PRO	0	0.047	0.025	32.077	-0.244	-0.244	0.000	0.000	0.000	0.000
190	A	226	THR	0	-0.060	-0.045	27.676	-0.361	-0.361	0.000	0.000	0.000	0.000
191	A	227	THR	0	-0.043	-0.031	26.503	-0.412	-0.412	0.000	0.000	0.000	0.000
192	A	228	GLN	0	-0.024	-0.008	28.450	-0.282	-0.282	0.000	0.000	0.000	0.000
193	A	229	PHE	0	0.066	0.005	29.443	0.211	0.211	0.000	0.000	0.000	0.000
194	A	230	CYS	0	-0.062	-0.010	24.357	-0.155	-0.155	0.000	0.000	0.000	0.000
195	A	231	LYS	1	0.906	0.952	25.156	10.498	10.498	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.005	0.027	27.269	0.138	0.138	0.000	0.000	0.000	0.000
197	A	233	GLY	0	0.000	-0.002	28.195	-0.429	-0.429	0.000	0.000	0.000	0.000
198	A	234	TYR	0	-0.025	-0.045	27.886	0.496	0.496	0.000	0.000	0.000	0.000
199	A	235	GLN	0	0.023	0.009	30.057	-0.493	-0.493	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.800	-0.823	32.268	-8.888	-8.888	0.000	0.000	0.000	0.000
201	A	237	VAL	0	-0.022	-0.017	34.785	-0.160	-0.160	0.000	0.000	0.000	0.000
202	A	238	GLN	0	-0.029	-0.035	37.175	0.118	0.118	0.000	0.000	0.000	0.000
203	A	239	GLY	0	-0.022	-0.002	39.786	0.172	0.172	0.000	0.000	0.000	0.000
204	A	240	GLU	-1	-0.910	-0.932	40.138	-7.448	-7.448	0.000	0.000	0.000	0.000
205	A	241	VAL	0	-0.026	-0.014	35.082	-0.234	-0.234	0.000	0.000	0.000	0.000
206	A	242	ALA	0	-0.012	0.014	35.332	0.180	0.180	0.000	0.000	0.000	0.000
207	A	243	PHE	0	0.041	0.004	33.428	-0.362	-0.362	0.000	0.000	0.000	0.000
208	A	244	SER	0	-0.015	0.000	30.928	0.216	0.216	0.000	0.000	0.000	0.000
209	A	245	MET	0	-0.092	0.045	30.036	-0.202	-0.202	0.000	0.000	0.000	0.000
210	A	246	MET	0	-0.027	0.005	22.034	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	247	HIS	0	0.030	0.019	26.983	-0.202	-0.202	0.000	0.000	0.000	0.000
212	A	248	PRO	0	0.089	0.038	26.543	-0.560	-0.560	0.000	0.000	0.000	0.000
213	A	249	CYS	0	-0.039	-0.026	25.714	-0.242	-0.242	0.000	0.000	0.000	0.000
214	A	250	ILE	0	0.010	0.011	21.449	-0.586	-0.586	0.000	0.000	0.000	0.000
215	A	251	SER	0	0.060	0.007	21.707	-0.627	-0.627	0.000	0.000	0.000	0.000
216	A	252	TYR	0	-0.038	-0.023	22.261	-0.544	-0.544	0.000	0.000	0.000	0.000
217	A	253	LEU	0	-0.021	-0.024	18.845	-0.463	-0.463	0.000	0.000	0.000	0.000
218	A	254	LEU	0	-0.053	-0.018	16.623	-1.013	-1.013	0.000	0.000	0.000	0.000
219	A	255	HIS	0	-0.030	-0.029	17.407	-1.295	-1.295	0.000	0.000	0.000	0.000
220	A	256	SER	0	-0.066	-0.041	19.819	0.227	0.227	0.000	0.000	0.000	0.000
221	A	257	TYR	0	-0.003	0.020	17.390	0.451	0.451	0.000	0.000	0.000	0.000
222	A	258	SER	0	0.019	0.009	19.445	-1.040	-1.040	0.000	0.000	0.000	0.000
223	A	259	PRO	0	0.032	0.019	17.440	0.618	0.618	0.000	0.000	0.000	0.000
224	A	260	PHE	0	0.025	-0.004	18.598	0.303	0.303	0.000	0.000	0.000	0.000
225	A	261	SER	0	-0.023	-0.020	22.754	0.353	0.353	0.000	0.000	0.000	0.000
226	A	262	GLU	-1	-0.858	-0.928	26.012	-10.036	-10.036	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.069	-0.034	23.872	0.415	0.415	0.000	0.000	0.000	0.000
228	A	264	LYS	1	1.006	1.025	26.894	10.416	10.416	0.000	0.000	0.000	0.000
229	A	265	PRO	0	0.025	0.003	29.047	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	266	THR	0	-0.009	-0.007	26.700	0.320	0.320	0.000	0.000	0.000	0.000
231	A	267	ASN	0	-0.015	-0.011	23.834	-0.224	-0.224	0.000	0.000	0.000	0.000
232	A	268	SER	0	0.027	0.001	27.148	0.033	0.033	0.000	0.000	0.000	0.000
233	A	269	GLY	0	-0.015	0.007	30.526	0.212	0.212	0.000	0.000	0.000	0.000
234	A	270	PHE	0	-0.004	-0.013	25.540	0.154	0.154	0.000	0.000	0.000	0.000
235	A	271	LEU	0	0.016	0.014	27.612	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	272	LYS	1	0.963	0.990	29.452	8.520	8.520	0.000	0.000	0.000	0.000
237	A	273	LYS	1	0.973	0.981	31.090	9.765	9.765	0.000	0.000	0.000	0.000
238	A	274	LEU	0	0.000	0.009	26.104	0.165	0.165	0.000	0.000	0.000	0.000
239	A	275	ASN	0	0.011	-0.012	30.484	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	276	GLN	0	-0.073	-0.020	33.169	0.194	0.194	0.000	0.000	0.000	0.000
241	A	277	ASP	-1	-0.792	-0.902	32.469	-9.539	-9.539	0.000	0.000	0.000	0.000
242	A	278	TYR	0	0.005	-0.081	31.369	0.237	0.237	0.000	0.000	0.000	0.000
243	A	279	ASN	0	0.010	-0.013	33.956	0.149	0.149	0.000	0.000	0.000	0.000
244	A	280	ASP	-1	-0.906	-0.945	37.513	-7.924	-7.924	0.000	0.000	0.000	0.000
245	A	281	TYR	0	-0.064	-0.061	35.102	0.127	0.127	0.000	0.000	0.000	0.000
246	A	282	HIS	0	0.014	-0.011	34.196	0.374	0.374	0.000	0.000	0.000	0.000
247	A	283	ALA	0	-0.046	-0.012	39.004	0.217	0.217	0.000	0.000	0.000	0.000
248	A	284	LYS	1	0.905	0.946	41.120	7.727	7.727	0.000	0.000	0.000	0.000
249	A	285	LYS	1	0.897	0.975	36.736	8.647	8.647	0.000	0.000	0.000	0.000
250	A	286	MET	0	-0.005	-0.005	40.725	0.008	0.008	0.000	0.000	0.000	0.000
251	A	287	PHE	0	-0.046	-0.017	43.399	0.134	0.134	0.000	0.000	0.000	0.000
252	A	288	ILE	0	0.024	-0.010	37.362	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	289	ASP	-1	-0.731	-0.860	37.922	-8.656	-8.656	0.000	0.000	0.000	0.000
254	A	290	VAL	0	0.009	0.023	39.782	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	291	ILE	0	-0.041	-0.025	39.350	0.008	0.008	0.000	0.000	0.000	0.000
256	A	292	LEU	0	-0.012	-0.003	34.608	-0.132	-0.132	0.000	0.000	0.000	0.000
257	A	293	GLU	-1	-0.901	-0.961	37.137	-7.846	-7.846	0.000	0.000	0.000	0.000
258	A	294	LYS	1	0.857	0.932	39.128	7.351	7.351	0.000	0.000	0.000	0.000
259	A	295	LEU	0	0.004	0.015	35.642	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	296	TYR	0	-0.040	-0.082	32.224	-0.165	-0.165	0.000	0.000	0.000	0.000
261	A	297	LEU	0	-0.053	-0.032	35.522	-0.109	-0.109	0.000	0.000	0.000	0.000
262	A	298	THR	0	-0.089	-0.067	38.013	0.048	0.048	0.000	0.000	0.000	0.000
263	A	299	HIS	0	0.006	0.013	32.827	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	300	GLU	-1	-0.978	-0.993	32.458	-9.955	-9.955	0.000	0.000	0.000	0.000
265	A	301	ARG	1	0.873	0.935	32.545	8.495	8.495	0.000	0.000	0.000	0.000
266	A	302	SER	0	0.052	0.045	28.061	-0.363	-0.363	0.000	0.000	0.000	0.000
267	A	303	LEU	0	-0.031	-0.036	29.589	0.351	0.351	0.000	0.000	0.000	0.000
268	A	304	HIS	0	-0.105	-0.042	22.710	-0.227	-0.227	0.000	0.000	0.000	0.000
269	A	305	ILE	0	0.024	0.023	27.328	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	306	GLY	0	0.016	0.003	27.775	-0.391	-0.391	0.000	0.000	0.000	0.000
271	A	307	LYS	1	0.921	0.961	28.573	10.231	10.231	0.000	0.000	0.000	0.000
272	A	308	ASP	-1	-0.919	-0.958	29.011	-10.005	-10.005	0.000	0.000	0.000	0.000
273	A	309	GLY	0	0.015	0.013	26.579	-0.243	-0.243	0.000	0.000	0.000	0.000
274	A	310	CYS	0	-0.097	-0.053	24.382	-0.706	-0.706	0.000	0.000	0.000	0.000
275	A	311	SER	0	-0.007	-0.015	24.162	-0.070	-0.070	0.000	0.000	0.000	0.000
276	A	312	ARG	1	0.872	0.933	22.309	11.543	11.543	0.000	0.000	0.000	0.000
277	A	313	ASN	0	-0.002	-0.010	23.719	0.102	0.102	0.000	0.000	0.000	0.000
278	A	314	ILE	0	-0.006	0.011	19.163	0.177	0.177	0.000	0.000	0.000	0.000
279	A	315	LEU	0	0.017	0.009	21.205	0.094	0.094	0.000	0.000	0.000	0.000
280	A	316	LEU	0	-0.054	-0.034	15.643	-0.204	-0.204	0.000	0.000	0.000	0.000
281	A	317	THR	0	0.025	0.016	12.703	-0.001	-0.001	0.000	0.000	0.000	0.000

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