FMO DATABASE

FMODB ID: KG943

Calculation Name: 3EVN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EVN

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E1B4

Base Structure: X-ray

Registration Date: 2023-09-21

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4846955.401624
FMO2-HF: Nuclear repulsion	4723214.049533
FMO2-HF: Total energy	-123741.352091
FMO2-MP2: Total energy	-124105.078048

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-128.071	-129.422	12	-3.018	-7.63	-0.048

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.955

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	7	ARG	1	0.802	0.873	3.891	40.667	42.105	-0.008	-0.587	-0.842	0.002
4	A	8	TYR	0	-0.008	-0.030	5.560	3.025	3.025	0.000	0.000	0.000	0.000
5	A	9	GLY	0	0.048	0.028	9.379	0.328	0.328	0.000	0.000	0.000	0.000
6	A	10	VAL	0	-0.052	-0.028	12.989	0.243	0.243	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.042	0.020	15.585	0.538	0.538	0.000	0.000	0.000	0.000
8	A	12	SER	0	-0.033	-0.019	19.260	0.532	0.532	0.000	0.000	0.000	0.000
9	A	13	THR	0	0.047	0.015	19.622	-0.445	-0.445	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.030	0.027	21.611	0.430	0.430	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.916	0.941	21.327	9.074	9.074	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.019	0.004	19.080	0.198	0.198	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.070	0.054	16.824	-0.471	-0.471	0.000	0.000	0.000	0.000
14	A	18	PRO	0	0.014	-0.007	15.684	-0.643	-0.643	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.858	0.938	15.702	11.298	11.298	0.000	0.000	0.000	0.000
16	A	20	PHE	0	0.042	0.033	10.604	-0.310	-0.310	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.004	0.004	11.438	-0.995	-0.995	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.760	-0.886	10.852	-16.821	-16.821	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.009	0.002	11.855	-0.387	-0.387	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.024	0.001	6.123	-0.664	-0.664	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.764	0.878	7.066	17.358	17.358	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.050	-0.023	8.318	-0.695	-0.695	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.011	0.011	7.191	-0.264	-0.264	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.007	0.013	5.174	-0.883	-0.883	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.056	-0.048	3.122	-11.336	-9.224	0.122	-0.939	-1.295	-0.006
26	A	30	GLY	0	0.023	0.006	2.042	-11.604	-14.078	11.734	-5.651	-3.609	-0.040
27	A	31	GLU	-1	-0.874	-0.926	2.881	-31.196	-34.677	0.066	4.443	-1.027	-0.002
28	A	32	VAL	0	-0.027	-0.012	5.298	-0.837	-0.886	-0.001	-0.004	0.054	0.000
29	A	33	VAL	0	-0.028	-0.025	7.133	0.667	0.667	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.003	0.009	10.042	0.946	0.946	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.012	-0.014	13.630	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.041	0.012	16.819	0.257	0.257	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.052	-0.047	20.268	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.900	0.965	23.607	10.363	10.363	0.000	0.000	0.000	0.000
35	A	39	THR	-1	-0.814	-0.889	26.556	-9.891	-9.891	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.031	-0.014	23.215	-0.253	-0.253	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.961	-0.973	24.658	-10.368	-10.368	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.034	0.003	24.981	-0.344	-0.344	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.057	-0.048	20.469	-0.393	-0.393	0.000	0.000	0.000	0.000
40	A	44	GLN	0	-0.019	-0.009	20.848	-0.646	-0.646	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.041	0.013	18.551	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	46	PHE	0	0.037	0.032	19.011	-0.399	-0.399	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.009	0.013	21.724	0.212	0.212	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.094	-0.039	19.011	-0.107	-0.107	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.950	0.991	19.009	11.655	11.655	0.000	0.000	0.000	0.000
46	A	50	TYR	0	-0.025	-0.069	14.444	0.043	0.043	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.015	-0.008	13.532	-0.778	-0.778	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.026	0.033	12.046	-0.956	-0.956	0.000	0.000	0.000	0.000
49	A	53	PRO	0	-0.011	0.009	10.021	1.054	1.054	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.882	0.936	13.277	18.107	18.107	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.007	0.005	15.640	-0.328	-0.328	0.000	0.000	0.000	0.000
52	A	56	TYR	0	-0.017	-0.029	15.866	0.497	0.497	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.834	-0.905	21.008	-11.402	-11.402	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.817	0.880	24.105	11.356	11.356	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.006	-0.009	20.134	-0.430	-0.430	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.857	-0.918	20.826	-11.970	-11.970	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.848	-0.935	21.121	-13.276	-13.276	0.000	0.000	0.000	0.000
58	A	62	MET	0	-0.041	-0.011	15.917	-0.752	-0.752	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.057	-0.029	16.317	-1.049	-1.049	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.017	0.015	17.479	-0.569	-0.569	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.775	-0.840	13.388	-21.728	-21.728	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.881	-0.931	13.746	-21.607	-21.607	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.127	-0.064	10.078	-2.445	-2.445	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.037	-0.013	9.002	-3.198	-3.198	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.803	-0.882	5.824	-40.752	-40.752	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.027	-0.024	8.741	2.202	2.202	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.002	0.003	11.347	0.341	0.341	0.000	0.000	0.000	0.000
68	A	72	TYR	0	-0.047	-0.045	13.163	0.609	0.609	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.008	-0.011	14.859	0.451	0.451	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.007	-0.008	18.702	0.299	0.299	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.032	-0.026	20.743	0.257	0.257	0.000	0.000	0.000	0.000
72	A	76	ILE	0	-0.020	-0.005	24.086	0.093	0.093	0.000	0.000	0.000	0.000
73	A	77	ASN	0	0.031	-0.001	26.963	-0.382	-0.382	0.000	0.000	0.000	0.000
74	A	78	GLN	0	-0.027	-0.021	28.004	-0.187	-0.187	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.841	-0.908	26.809	-10.289	-10.289	0.000	0.000	0.000	0.000
76	A	80	HIS	0	0.025	0.034	23.119	-0.391	-0.391	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.003	-0.024	23.788	-0.348	-0.348	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.830	0.906	25.595	10.003	10.003	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.001	-0.005	20.827	-0.225	-0.225	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.034	0.014	20.506	-0.533	-0.533	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.851	0.907	21.291	10.156	10.156	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.020	-0.011	23.157	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.011	-0.004	17.762	-0.305	-0.305	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.008	0.004	18.095	-0.570	-0.570	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.045	-0.029	19.718	-0.128	-0.128	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.053	-0.013	18.994	0.193	0.193	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.014	0.012	16.963	-0.725	-0.725	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.782	0.883	12.867	20.128	20.128	0.000	0.000	0.000	0.000
89	A	93	HIS	0	0.092	0.054	10.111	2.702	2.702	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.039	-0.028	13.921	0.144	0.144	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.025	-0.002	12.451	0.064	0.064	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.012	0.001	15.504	0.220	0.220	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.801	-0.873	19.027	-12.698	-12.698	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.796	0.908	20.332	11.712	11.712	0.000	0.000	0.000	0.000
95	A	99	PRO	0	-0.068	-0.043	23.420	0.128	0.128	0.000	0.000	0.000	0.000
96	A	100	PHE	0	0.036	-0.001	20.490	0.125	0.125	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.018	-0.015	24.381	-0.236	-0.236	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.043	-0.008	27.660	0.158	0.158	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.018	-0.013	31.351	0.226	0.226	0.000	0.000	0.000	0.000
100	A	104	TYR	0	-0.013	-0.035	31.066	-0.357	-0.357	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.848	-0.936	30.879	-8.968	-8.968	0.000	0.000	0.000	0.000
102	A	106	GLN	0	-0.011	-0.001	29.045	-0.215	-0.215	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.030	0.017	26.534	-0.406	-0.406	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.014	0.011	26.543	-0.290	-0.290	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.803	-0.855	28.360	-10.773	-10.773	0.000	0.000	0.000	0.000
106	A	110	LEU	0	0.004	0.008	22.402	-0.278	-0.278	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.031	-0.008	20.815	-0.510	-0.510	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.004	0.012	23.921	-0.338	-0.338	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.005	0.016	22.958	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.038	0.014	19.621	-0.334	-0.334	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.842	-0.897	20.228	-13.908	-13.908	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.064	-0.053	22.185	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.078	-0.035	19.713	0.159	0.159	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.052	-0.021	15.909	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.024	0.010	14.823	-1.200	-1.200	0.000	0.000	0.000	0.000
116	A	120	PHE	0	0.006	-0.010	13.333	0.958	0.958	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.016	0.001	15.351	0.054	0.054	0.000	0.000	0.000	0.000
118	A	122	MET	0	-0.060	-0.013	14.919	0.204	0.204	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.720	-0.848	17.704	-11.456	-11.456	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.011	-0.003	17.080	-0.276	-0.276	0.000	0.000	0.000	0.000
121	A	125	GLN	0	-0.062	-0.069	17.211	1.302	1.302	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.796	0.911	19.060	11.416	11.416	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.014	-0.016	21.397	0.550	0.550	0.000	0.000	0.000	0.000
124	A	128	VAL	0	0.002	0.009	20.466	0.014	0.014	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.059	0.022	15.752	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.051	0.006	17.714	-0.361	-0.361	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.056	0.012	18.202	0.297	0.297	0.000	0.000	0.000	0.000
128	A	132	MET	0	-0.002	0.027	20.647	0.353	0.353	0.000	0.000	0.000	0.000
129	A	133	THR	0	-0.005	-0.013	22.587	0.528	0.528	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.012	0.017	20.572	0.418	0.418	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.016	-0.001	23.976	0.317	0.317	0.000	0.000	0.000	0.000
132	A	136	ILE	0	-0.006	-0.016	26.647	0.385	0.385	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.833	0.920	25.071	11.178	11.178	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.879	0.935	27.476	9.477	9.477	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.050	-0.019	29.486	0.260	0.260	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.010	-0.015	31.553	0.298	0.298	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.009	0.011	31.570	0.236	0.236	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.036	-0.018	33.492	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.043	0.031	35.435	0.138	0.138	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.800	-0.870	35.066	-7.886	-7.886	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.052	-0.019	37.344	0.141	0.141	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.017	0.009	40.168	0.155	0.155	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.937	-0.963	40.103	-6.926	-6.926	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.006	-0.015	36.760	0.095	0.095	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.009	-0.001	40.167	0.036	0.036	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.044	-0.019	41.403	0.048	0.048	0.000	0.000	0.000	0.000
147	A	151	ILE	0	0.000	-0.007	34.858	-0.130	-0.130	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.026	-0.009	38.625	0.082	0.082	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.030	0.000	34.304	-0.254	-0.254	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.017	-0.003	36.058	0.188	0.188	0.000	0.000	0.000	0.000
151	A	155	THR	0	-0.047	-0.032	31.592	-0.304	-0.304	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.011	0.008	34.371	0.126	0.126	0.000	0.000	0.000	0.000
153	A	157	TYR	0	0.021	0.004	28.678	-0.171	-0.171	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.003	0.007	34.759	0.016	0.016	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.043	-0.048	34.684	0.027	0.027	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.014	0.018	31.891	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.777	-0.847	33.485	-7.665	-7.665	0.000	0.000	0.000	0.000
158	A	162	HIS	0	-0.038	-0.009	31.704	-0.127	-0.127	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.072	-0.039	29.121	-0.324	-0.324	0.000	0.000	0.000	0.000
160	A	164	THR	0	0.030	0.008	31.691	0.034	0.034	0.000	0.000	0.000	0.000
161	A	165	TRP	0	0.103	0.066	27.709	0.226	0.226	0.000	0.000	0.000	0.000
162	A	166	PHE	0	-0.017	-0.005	32.916	0.088	0.088	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.796	0.863	34.506	7.379	7.379	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.865	-0.941	36.495	-7.568	-7.568	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.034	-0.025	36.100	-0.210	-0.210	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.873	-0.924	36.191	-7.690	-7.690	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.033	-0.009	33.095	-0.231	-0.231	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.042	0.000	31.795	-0.336	-0.336	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.012	-0.001	32.130	-0.201	-0.201	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.029	0.012	34.355	0.087	0.087	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.081	-0.062	33.833	-0.214	-0.214	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.036	0.007	33.397	-0.236	-0.236	0.000	0.000	0.000	0.000
173	A	177	HIS	1	0.914	0.949	31.375	8.288	8.288	0.000	0.000	0.000	0.000
174	A	178	PHE	0	0.002	-0.005	29.306	-0.305	-0.305	0.000	0.000	0.000	0.000
175	A	179	MET	0	-0.083	-0.033	28.594	-0.198	-0.198	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.033	0.022	30.066	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.012	0.007	26.561	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	182	TYR	0	0.043	0.033	22.765	-0.181	-0.181	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.023	0.008	27.110	-0.101	-0.101	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.002	0.003	29.674	0.014	0.014	0.000	0.000	0.000	0.000
181	A	185	SER	0	0.050	0.035	25.018	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	186	TYR	0	-0.012	-0.003	25.880	0.044	0.044	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.001	-0.012	27.464	0.036	0.036	0.000	0.000	0.000	0.000
184	A	188	GLN	0	-0.018	-0.016	28.788	0.236	0.236	0.000	0.000	0.000	0.000
185	A	189	TYR	0	0.045	-0.001	21.979	0.040	0.040	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.037	-0.026	27.064	-0.082	-0.082	0.000	0.000	0.000	0.000
187	A	191	PHE	0	-0.048	-0.032	29.085	0.185	0.185	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.859	-0.901	27.248	-10.432	-10.432	0.000	0.000	0.000	0.000
189	A	193	ALA	0	-0.026	0.006	29.951	0.165	0.165	0.000	0.000	0.000	0.000
190	A	194	THR	0	0.003	-0.008	31.464	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	195	ILE	0	-0.017	-0.013	32.617	0.172	0.172	0.000	0.000	0.000	0.000
192	A	196	THR	0	-0.014	-0.003	36.003	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	197	HIS	0	-0.012	0.011	39.595	0.188	0.188	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.032	0.005	37.650	-0.153	-0.153	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.027	-0.012	39.745	0.119	0.119	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.079	0.017	41.146	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	201	THR	0	-0.065	-0.003	42.881	0.131	0.131	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.068	0.017	41.531	-0.153	-0.153	0.000	0.000	0.000	0.000
199	A	203	THR	0	-0.083	-0.027	43.205	0.160	0.160	0.000	0.000	0.000	0.000
200	A	204	PHE	0	0.063	0.023	40.616	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	205	PRO	0	-0.014	0.003	43.326	0.181	0.181	0.000	0.000	0.000	0.000
202	A	206	LYS	1	0.957	0.962	45.856	5.680	5.680	0.000	0.000	0.000	0.000
203	A	207	GLY	0	0.024	0.014	45.924	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	208	GLN	0	-0.003	0.014	41.747	-0.185	-0.185	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.006	0.002	37.327	0.150	0.150	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.731	-0.826	37.830	-7.566	-7.566	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.009	-0.009	38.561	-0.120	-0.120	0.000	0.000	0.000	0.000
208	A	212	GLN	0	-0.010	-0.012	39.243	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	213	SER	0	0.027	0.011	37.841	0.107	0.107	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.922	0.965	39.890	6.607	6.607	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.003	0.002	36.135	0.088	0.088	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.008	-0.002	40.211	0.040	0.040	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.003	-0.010	34.922	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.016	0.002	39.360	0.121	0.121	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.032	0.021	33.999	-0.142	-0.142	0.000	0.000	0.000	0.000
216	A	220	SER	0	0.013	-0.004	36.248	0.118	0.118	0.000	0.000	0.000	0.000
217	A	221	ASN	0	-0.011	-0.007	36.247	0.153	0.153	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.027	0.019	38.998	0.122	0.122	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.030	-0.006	37.602	0.137	0.137	0.000	0.000	0.000	0.000
220	A	224	LEU	0	0.014	0.010	39.575	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	225	VAL	0	-0.018	-0.024	36.072	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.858	-0.895	39.480	-6.943	-6.943	0.000	0.000	0.000	0.000
223	A	227	ILE	0	0.029	-0.001	34.462	-0.195	-0.195	0.000	0.000	0.000	0.000
224	A	228	PHE	0	-0.075	-0.035	37.786	0.193	0.193	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.036	0.028	33.573	-0.178	-0.178	0.000	0.000	0.000	0.000
226	A	230	THR	0	0.016	-0.014	36.708	0.172	0.172	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.007	-0.023	35.922	-0.141	-0.141	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.907	0.957	38.497	6.463	6.463	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.020	0.010	40.714	0.165	0.165	0.000	0.000	0.000	0.000
230	A	234	ASN	0	-0.005	-0.002	39.629	-0.311	-0.311	0.000	0.000	0.000	0.000
231	A	235	LEU	0	0.021	0.011	38.798	0.149	0.149	0.000	0.000	0.000	0.000
232	A	236	PRO	0	0.021	0.016	35.786	-0.164	-0.164	0.000	0.000	0.000	0.000
233	A	237	HIS	0	0.024	0.010	31.387	0.103	0.103	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.946	-0.977	33.273	-7.679	-7.679	0.000	0.000	0.000	0.000
235	A	239	MET	0	-0.009	0.018	31.798	0.054	0.054	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.054	-0.026	34.821	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	241	ILE	0	0.046	0.027	32.859	0.084	0.084	0.000	0.000	0.000	0.000
238	A	242	TYR	0	-0.013	-0.027	37.459	0.119	0.119	0.000	0.000	0.000	0.000
239	A	243	GLY	0	0.074	0.027	40.947	-0.072	-0.072	0.000	0.000	0.000	0.000
240	A	244	THR	0	0.019	0.006	42.180	0.061	0.061	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.850	-0.893	43.301	-6.603	-6.603	0.000	0.000	0.000	0.000
242	A	246	GLY	0	-0.049	-0.029	41.849	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.944	0.991	40.038	6.741	6.741	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.000	0.003	32.254	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.030	-0.007	36.056	0.017	0.017	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.014	0.005	29.774	-0.131	-0.131	0.000	0.000	0.000	0.000
247	A	251	PRO	0	0.046	0.027	31.121	0.045	0.045	0.000	0.000	0.000	0.000
248	A	252	HIS	0	-0.026	-0.046	27.442	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	253	PHE	0	0.036	0.015	27.300	-0.340	-0.340	0.000	0.000	0.000	0.000
250	A	254	TRP	0	0.001	-0.007	23.736	-0.151	-0.151	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.908	0.961	22.673	10.369	10.369	0.000	0.000	0.000	0.000
252	A	256	THR	0	-0.029	-0.009	23.846	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	257	THR	0	0.054	0.026	23.721	-0.230	-0.230	0.000	0.000	0.000	0.000
254	A	258	HIS	0	-0.052	-0.036	25.184	0.187	0.187	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.032	0.031	28.812	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.925	0.963	31.679	7.616	7.616	0.000	0.000	0.000	0.000
257	A	261	LEU	0	0.044	0.042	35.397	0.082	0.082	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.051	-0.045	37.129	0.112	0.112	0.000	0.000	0.000	0.000
259	A	263	ARG	1	0.861	0.927	40.961	6.900	6.900	0.000	0.000	0.000	0.000
260	A	264	ASN	0	-0.007	-0.033	42.962	0.212	0.212	0.000	0.000	0.000	0.000
261	A	265	ASH	0	-0.078	-0.054	46.578	0.048	0.048	0.000	0.000	0.000	0.000
262	A	266	THR	0	0.015	0.019	44.784	0.108	0.108	0.000	0.000	0.000	0.000
263	A	267	SER	0	-0.029	0.000	43.922	-0.112	-0.112	0.000	0.000	0.000	0.000
264	A	268	ALA	0	0.026	0.013	40.570	-0.080	-0.080	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.842	0.895	34.978	7.946	7.946	0.000	0.000	0.000	0.000
266	A	270	THR	0	-0.004	-0.002	32.619	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.015	-0.002	29.411	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	272	GLN	0	-0.004	-0.032	27.920	0.232	0.232	0.000	0.000	0.000	0.000
269	A	273	VAL	0	-0.020	-0.003	22.787	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.866	-0.922	20.663	-11.390	-11.390	0.000	0.000	0.000	0.000
271	A	275	MET	0	-0.054	-0.050	18.254	-0.405	-0.405	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.018	0.017	15.893	0.508	0.508	0.000	0.000	0.000	0.000
273	A	277	SER	0	-0.034	-0.018	14.762	0.045	0.045	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.851	-0.944	16.379	-13.026	-13.026	0.000	0.000	0.000	0.000
275	A	279	PHE	0	0.019	0.001	13.573	0.003	0.003	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.808	-0.881	11.820	-17.081	-17.081	0.000	0.000	0.000	0.000
277	A	281	LYS	1	0.854	0.896	11.016	16.597	16.597	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.770	-0.872	12.296	-15.648	-15.648	0.000	0.000	0.000	0.000
279	A	283	ALA	0	0.030	0.022	8.604	-0.835	-0.835	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.035	0.000	7.544	-2.121	-2.121	0.000	0.000	0.000	0.000
281	A	285	HIS	0	0.036	0.008	8.325	-2.111	-2.111	0.000	0.000	0.000	0.000
282	A	286	VAL	0	0.002	-0.005	9.742	-0.542	-0.542	0.000	0.000	0.000	0.000
283	A	287	SER	0	-0.003	0.000	4.645	-1.127	-1.088	-0.001	-0.005	-0.033	0.000
284	A	288	GLN	0	-0.052	-0.040	6.719	-2.176	-2.176	0.000	0.000	0.000	0.000
285	A	289	MET	0	-0.034	0.000	8.557	-0.750	-0.750	0.000	0.000	0.000	0.000
286	A	290	ILE	0	-0.002	0.009	6.624	0.379	0.379	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.041	-0.019	3.037	-3.614	-2.550	0.088	-0.275	-0.878	-0.002
288	A	292	GLU	-1	-0.918	-0.948	7.001	-23.653	-23.653	0.000	0.000	0.000	0.000
289	A	293	GLY	0	-0.015	0.002	10.101	2.247	2.247	0.000	0.000	0.000	0.000
290	A	294	GLN	0	-0.076	-0.041	11.752	2.989	2.989	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.818	0.885	14.296	14.095	14.095	0.000	0.000	0.000	0.000
292	A	296	VAL	0	0.010	-0.004	17.026	0.530	0.530	0.000	0.000	0.000	0.000
293	A	297	SER	0	0.005	0.008	16.660	-0.732	-0.732	0.000	0.000	0.000	0.000
294	A	298	HIS	0	0.071	0.017	15.655	0.726	0.726	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.008	0.001	17.422	0.517	0.517	0.000	0.000	0.000	0.000
296	A	300	MET	0	-0.036	-0.011	18.589	0.813	0.813	0.000	0.000	0.000	0.000
297	A	301	THR	0	0.020	0.013	19.856	-0.336	-0.336	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.084	0.036	21.226	0.340	0.340	0.000	0.000	0.000	0.000
299	A	303	GLN	0	0.023	0.015	23.723	0.157	0.157	0.000	0.000	0.000	0.000
300	A	304	LEU	0	0.020	0.025	24.187	0.473	0.473	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.040	-0.025	23.160	0.152	0.152	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.013	-0.007	25.504	0.329	0.329	0.000	0.000	0.000	0.000
303	A	307	SER	0	-0.015	-0.020	28.650	0.365	0.365	0.000	0.000	0.000	0.000
304	A	308	GLY	0	0.014	0.003	28.859	0.302	0.302	0.000	0.000	0.000	0.000
305	A	309	VAL	0	0.004	-0.001	27.655	0.280	0.280	0.000	0.000	0.000	0.000
306	A	310	LYS	1	0.902	0.946	30.417	8.364	8.364	0.000	0.000	0.000	0.000
307	A	311	ILE	0	-0.031	-0.007	33.253	0.289	0.289	0.000	0.000	0.000	0.000
308	A	312	ILE	0	-0.008	-0.012	30.155	0.230	0.230	0.000	0.000	0.000	0.000
309	A	313	GLU	-1	-0.776	-0.862	34.237	-8.203	-8.203	0.000	0.000	0.000	0.000
310	A	314	ASP	-1	-0.799	-0.896	35.934	-7.570	-7.570	0.000	0.000	0.000	0.000
311	A	315	LEU	0	-0.054	-0.008	36.397	0.242	0.242	0.000	0.000	0.000	0.000
312	A	316	TYR	0	-0.052	-0.054	34.888	0.120	0.120	0.000	0.000	0.000	0.000
313	A	317	ARG	1	0.813	0.894	38.049	7.838	7.838	0.000	0.000	0.000	0.000
314	A	318	SER	0	-0.082	-0.048	41.945	0.217	0.217	0.000	0.000	0.000	0.000
315	A	319	TRP	0	-0.065	-0.047	39.402	0.086	0.086	0.000	0.000	0.000	0.000
316	A	320	GLY	0	-0.004	0.006	44.961	0.095	0.095	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.792	0.903	41.515	6.795	6.795	0.000	0.000	0.000	0.000
318	A	322	GLU	-1	-0.805	-0.888	39.563	-7.461	-7.461	0.000	0.000	0.000	0.000
319	A	323	GLY	0	-0.004	0.003	40.014	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)