FMO DATABASE

FMODB ID: QVY2Y

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4840663.909913
FMO2-HF: Nuclear repulsion	4716925.572892
FMO2-HF: Total energy	-123738.337021
FMO2-MP2: Total energy	-124102.47572

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.
-110.205	-131.086	24.113	4.797	-8.028	-0.047

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 : 0.905 / q_NPA : 0.975

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	0.831	0.903	3.843	38.092	39.624	-0.012	-0.606	-0.914	0.002
4	A	8	TYR	0	-0.006	-0.030	5.749	2.526	2.526	0.000	0.000	0.000	0.000
5	A	9	GLY	0	0.042	0.019	9.276	0.214	0.214	0.000	0.000	0.000	0.000
6	A	10	VAL	0	-0.054	-0.019	12.792	0.384	0.384	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.048	0.020	15.124	0.473	0.473	0.000	0.000	0.000	0.000
8	A	12	SER	0	-0.069	-0.026	18.813	0.472	0.472	0.000	0.000	0.000	0.000
9	A	13	THR	0	0.098	0.035	19.494	-0.408	-0.408	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.038	0.021	21.423	0.288	0.288	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.929	0.951	21.160	9.194	9.194	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.005	-0.010	18.466	0.105	0.105	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.062	0.057	16.625	-0.523	-0.523	0.000	0.000	0.000	0.000
14	A	18	PRO	0	0.009	-0.003	15.338	-0.648	-0.648	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.920	0.963	15.398	11.193	11.193	0.000	0.000	0.000	0.000
16	A	20	PHE	0	0.061	0.049	10.939	-0.374	-0.374	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.025	0.018	11.151	-1.019	-1.019	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.819	-0.915	10.790	-16.201	-16.201	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.028	-0.014	12.156	-0.346	-0.346	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.019	-0.014	6.256	-0.740	-0.740	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.812	0.912	7.007	17.680	17.680	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.038	-0.015	7.994	-1.191	-1.191	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.009	0.007	7.299	-0.734	-0.734	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.014	0.003	5.659	-1.108	-1.108	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.044	-0.042	3.713	-10.487	-9.028	0.007	-0.726	-0.740	-0.003
26	A	30	GLY	0	-0.030	-0.043	1.963	-10.362	-19.639	24.015	-10.408	-4.330	-0.036
27	A	31	GLU	-1	-0.902	-0.939	2.546	-18.700	-34.141	0.055	16.767	-1.381	-0.008
28	A	32	VAL	0	-0.004	-0.009	5.089	-0.769	-0.808	-0.001	-0.010	0.050	0.000
29	A	33	VAL	0	-0.031	-0.025	7.157	0.491	0.491	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.026	0.026	10.020	0.824	0.824	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.003	0.009	13.473	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.026	-0.007	16.412	0.192	0.192	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.058	-0.057	19.949	0.002	0.002	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.930	0.971	23.460	10.027	10.027	0.000	0.000	0.000	0.000
35	A	39	THR	-1	-0.867	-0.852	26.749	-9.934	-9.934	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.018	-0.020	22.646	-0.282	-0.282	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.964	-0.989	24.156	-10.161	-10.161	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.073	0.008	24.940	-0.330	-0.330	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.061	-0.044	19.759	-0.333	-0.333	0.000	0.000	0.000	0.000
40	A	44	GLN	0	-0.251	-0.252	19.979	-0.759	-0.759	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.064	0.063	19.033	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	46	PHE	0	0.072	-0.111	18.948	-0.488	-0.488	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.124	-0.052	21.347	0.163	0.163	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.030	-0.002	18.193	-0.157	-0.157	0.000	0.000	0.000	0.000
45	A	49	LYS	1	1.181	1.352	18.466	11.255	11.255	0.000	0.000	0.000	0.000
46	A	50	TYR	0	-0.064	-0.080	14.363	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	51	HIS	0	0.002	-0.011	13.397	-0.628	-0.628	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.049	0.041	12.019	-1.053	-1.053	0.000	0.000	0.000	0.000
49	A	53	PRO	0	-0.045	0.008	10.000	1.133	1.133	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.929	0.934	13.199	16.789	16.789	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.006	0.004	15.605	-0.352	-0.352	0.000	0.000	0.000	0.000
52	A	56	TYR	0	-0.019	-0.020	15.237	0.536	0.536	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.880	-0.927	20.635	-11.227	-11.227	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.843	0.901	22.769	11.332	11.332	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.003	-0.001	19.886	-0.429	-0.429	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.857	-0.911	20.761	-11.668	-11.668	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.860	-0.948	20.954	-12.830	-12.830	0.000	0.000	0.000	0.000
58	A	62	MET	0	-0.048	-0.012	15.618	-0.759	-0.759	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.060	-0.043	16.301	-0.979	-0.979	0.000	0.000	0.000	0.000
60	A	64	ALA	0	-0.005	0.019	17.915	-0.425	-0.425	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.798	-0.858	13.023	-21.359	-21.359	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.868	-0.941	14.038	-20.306	-20.306	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.138	-0.072	9.501	-2.304	-2.304	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.024	-0.008	8.631	-3.032	-3.032	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.814	-0.900	6.309	-37.146	-37.146	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.033	-0.019	8.999	2.005	2.005	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.013	0.013	11.493	0.125	0.125	0.000	0.000	0.000	0.000
68	A	72	TYR	0	-0.066	-0.070	12.978	0.390	0.390	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.018	-0.026	14.746	0.527	0.527	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.001	-0.005	18.578	0.304	0.304	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.015	-0.003	20.478	0.259	0.259	0.000	0.000	0.000	0.000
72	A	76	ILE	0	-0.003	0.001	23.753	0.073	0.073	0.000	0.000	0.000	0.000
73	A	77	ASN	0	0.057	0.013	26.831	-0.333	-0.333	0.000	0.000	0.000	0.000
74	A	78	GLN	0	-0.020	-0.009	27.810	-0.186	-0.186	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.876	-0.935	26.622	-9.953	-9.953	0.000	0.000	0.000	0.000
76	A	80	HIS	0	-0.013	-0.001	22.647	-0.357	-0.357	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.018	-0.039	24.008	-0.339	-0.339	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.835	0.910	25.527	9.670	9.670	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.011	-0.004	21.074	-0.166	-0.166	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.041	0.014	20.737	-0.530	-0.530	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.834	0.896	21.579	10.009	10.009	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.037	-0.015	23.082	-0.161	-0.161	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.039	0.002	17.720	-0.271	-0.271	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.003	0.020	18.273	-0.555	-0.555	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.063	-0.036	19.809	-0.160	-0.160	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.030	-0.007	18.999	0.216	0.216	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.000	0.011	16.660	-0.539	-0.539	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.778	0.883	13.022	19.413	19.413	0.000	0.000	0.000	0.000
89	A	93	HIS	0	0.109	0.059	10.304	2.529	2.529	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.038	-0.027	14.252	0.106	0.106	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.025	0.008	12.572	0.065	0.065	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.004	0.003	15.724	0.201	0.201	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.805	-0.861	19.016	-12.800	-12.800	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.812	0.933	20.324	11.793	11.793	0.000	0.000	0.000	0.000
95	A	99	PRO	0	-0.052	-0.057	23.463	0.039	0.039	0.000	0.000	0.000	0.000
96	A	100	PHE	0	0.055	0.020	20.855	0.089	0.089	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.003	-0.014	24.603	-0.200	-0.200	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.045	-0.017	27.690	0.164	0.164	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.051	-0.023	31.228	0.181	0.181	0.000	0.000	0.000	0.000
100	A	104	TYR	0	-0.006	-0.033	30.995	-0.328	-0.328	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.849	-0.936	31.475	-8.747	-8.747	0.000	0.000	0.000	0.000
102	A	106	GLN	0	-0.008	-0.017	29.065	-0.293	-0.293	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.020	0.016	26.902	-0.370	-0.370	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.035	0.021	26.849	-0.382	-0.382	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.774	-0.842	28.089	-10.586	-10.586	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.014	0.000	23.065	-0.278	-0.278	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.026	-0.015	21.292	-0.447	-0.447	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.000	0.021	24.136	-0.270	-0.270	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.004	0.006	23.162	-0.166	-0.166	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.043	0.009	19.829	-0.337	-0.337	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.876	-0.922	20.388	-13.377	-13.377	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.055	-0.043	22.594	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.089	-0.040	20.040	0.102	0.102	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.048	-0.015	16.382	-0.122	-0.122	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.013	0.008	15.008	-1.074	-1.074	0.000	0.000	0.000	0.000
116	A	120	PHE	0	0.004	-0.019	13.460	0.861	0.861	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.005	0.007	15.463	0.142	0.142	0.000	0.000	0.000	0.000
118	A	122	MET	0	-0.060	0.004	15.132	0.269	0.269	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.722	-0.854	17.867	-11.350	-11.350	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.000	-0.020	16.708	-0.281	-0.281	0.000	0.000	0.000	0.000
121	A	125	GLN	0	-0.062	-0.045	17.504	1.313	1.313	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.848	0.948	19.804	11.314	11.314	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.050	-0.047	21.595	0.511	0.511	0.000	0.000	0.000	0.000
124	A	128	VAL	0	0.034	0.016	20.437	0.175	0.175	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.049	0.017	15.985	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.033	0.007	18.413	-0.306	-0.306	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.067	0.015	18.522	0.301	0.301	0.000	0.000	0.000	0.000
128	A	132	MET	0	-0.007	0.013	20.999	0.371	0.371	0.000	0.000	0.000	0.000
129	A	133	THR	0	0.008	0.005	23.130	0.509	0.509	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.031	0.031	20.873	0.513	0.513	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.020	-0.002	24.560	0.286	0.286	0.000	0.000	0.000	0.000
132	A	136	ILE	0	0.003	-0.013	27.197	0.374	0.374	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.842	0.923	25.769	11.029	11.029	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.901	0.965	27.970	9.490	9.490	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.053	-0.034	30.091	0.274	0.274	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.017	-0.019	32.172	0.282	0.282	0.000	0.000	0.000	0.000
137	A	141	ALA	0	-0.016	0.002	32.371	0.219	0.219	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.055	-0.034	34.218	0.044	0.044	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.064	0.027	36.118	0.050	0.050	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.751	-0.820	35.737	-7.856	-7.856	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.077	-0.034	37.667	0.123	0.123	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.006	-0.002	40.332	0.129	0.129	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.933	-0.961	40.488	-6.910	-6.910	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.013	-0.019	37.056	0.084	0.084	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.020	0.020	40.442	0.041	0.041	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.029	-0.012	41.858	0.024	0.024	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.013	-0.015	35.225	-0.121	-0.121	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.027	-0.005	38.803	0.066	0.066	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.030	0.003	34.327	-0.241	-0.241	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.005	0.010	36.274	0.181	0.181	0.000	0.000	0.000	0.000
151	A	155	THR	0	-0.059	-0.035	31.663	-0.280	-0.280	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.009	-0.004	34.507	0.150	0.150	0.000	0.000	0.000	0.000
153	A	157	TYR	0	-0.012	-0.015	28.608	-0.190	-0.190	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.021	0.006	34.680	0.017	0.017	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.037	-0.018	34.762	0.088	0.088	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.041	0.019	32.102	-0.170	-0.170	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.788	-0.847	34.013	-7.519	-7.519	0.000	0.000	0.000	0.000
158	A	162	HIS	0	-0.036	-0.010	31.904	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.099	-0.048	29.436	-0.266	-0.266	0.000	0.000	0.000	0.000
160	A	164	THR	0	0.016	-0.005	31.955	0.090	0.090	0.000	0.000	0.000	0.000
161	A	165	TRP	0	0.097	0.054	27.656	0.196	0.196	0.000	0.000	0.000	0.000
162	A	166	PHE	0	-0.007	0.004	33.135	0.066	0.066	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.797	0.863	34.674	7.309	7.309	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.859	-0.925	36.977	-7.406	-7.406	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.008	-0.007	36.417	-0.211	-0.211	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.875	-0.909	36.297	-7.578	-7.578	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.017	-0.007	33.197	-0.234	-0.234	0.000	0.000	0.000	0.000
168	A	172	GLY	0	-0.014	-0.025	32.018	-0.324	-0.324	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.008	-0.006	32.332	-0.230	-0.230	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.032	0.014	34.505	0.089	0.089	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.065	-0.055	34.107	-0.214	-0.214	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.034	0.024	33.767	-0.235	-0.235	0.000	0.000	0.000	0.000
173	A	177	HIS	1	0.923	0.942	31.768	8.153	8.153	0.000	0.000	0.000	0.000
174	A	178	PHE	0	-0.013	-0.008	29.707	-0.313	-0.313	0.000	0.000	0.000	0.000
175	A	179	MET	0	-0.090	-0.053	29.067	-0.189	-0.189	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.004	0.018	30.693	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.021	0.008	26.847	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	182	TYR	0	0.053	0.026	22.805	-0.147	-0.147	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.025	0.014	27.316	-0.091	-0.091	0.000	0.000	0.000	0.000
180	A	184	LEU	0	0.000	-0.001	30.013	0.003	0.003	0.000	0.000	0.000	0.000
181	A	185	SER	0	0.060	0.036	25.292	0.054	0.054	0.000	0.000	0.000	0.000
182	A	186	TYR	0	-0.017	-0.004	25.970	0.052	0.052	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.003	-0.014	27.565	0.010	0.010	0.000	0.000	0.000	0.000
184	A	188	GLN	0	-0.020	-0.015	29.272	0.231	0.231	0.000	0.000	0.000	0.000
185	A	189	TYR	0	0.054	0.009	22.656	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.044	-0.019	27.451	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	191	PHE	0	-0.041	-0.025	29.384	0.126	0.126	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.860	-0.903	27.911	-10.330	-10.330	0.000	0.000	0.000	0.000
189	A	193	ALA	0	-0.026	0.001	30.562	0.193	0.193	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.019	-0.021	31.969	-0.178	-0.178	0.000	0.000	0.000	0.000
191	A	195	ILE	0	0.001	-0.006	33.078	0.179	0.179	0.000	0.000	0.000	0.000
192	A	196	THR	0	-0.034	-0.020	36.312	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	197	HIS	0	0.003	0.019	39.902	0.181	0.181	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.040	0.010	38.249	-0.146	-0.146	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.051	-0.020	40.281	0.127	0.127	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.087	0.016	41.670	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	201	THR	0	-0.060	0.000	42.941	0.137	0.137	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.065	0.018	41.975	-0.137	-0.137	0.000	0.000	0.000	0.000
199	A	203	THR	0	-0.078	-0.017	43.405	0.182	0.182	0.000	0.000	0.000	0.000
200	A	204	PHE	0	0.051	0.013	40.900	-0.133	-0.133	0.000	0.000	0.000	0.000
201	A	205	PRO	0	0.002	0.016	43.611	0.174	0.174	0.000	0.000	0.000	0.000
202	A	206	LYS	1	0.973	0.968	45.892	5.630	5.630	0.000	0.000	0.000	0.000
203	A	207	GLY	0	0.002	0.003	45.900	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	208	GLN	0	0.001	0.013	41.907	-0.163	-0.163	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.034	-0.018	37.451	0.141	0.141	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.749	-0.828	38.157	-7.515	-7.515	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.011	-0.017	38.844	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	212	GLN	0	-0.036	-0.029	39.522	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	213	SER	0	0.012	-0.003	38.244	0.074	0.074	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.947	0.977	40.253	6.546	6.546	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.001	0.001	36.303	0.066	0.066	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.003	0.013	40.371	0.017	0.017	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.009	-0.002	34.893	-0.091	-0.091	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.019	0.002	39.566	0.135	0.135	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.023	0.008	34.357	-0.137	-0.137	0.000	0.000	0.000	0.000
216	A	220	SER	0	0.010	0.004	36.562	0.160	0.160	0.000	0.000	0.000	0.000
217	A	221	ASN	0	0.010	-0.007	36.785	0.176	0.176	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.037	0.024	39.403	0.112	0.112	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.037	0.004	38.076	0.133	0.133	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.009	-0.002	40.298	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	225	VAL	0	-0.012	-0.017	36.315	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.865	-0.910	39.666	-6.874	-6.874	0.000	0.000	0.000	0.000
223	A	227	ILE	0	0.022	-0.003	34.636	-0.147	-0.147	0.000	0.000	0.000	0.000
224	A	228	PHE	0	-0.065	-0.037	38.092	0.193	0.193	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.036	0.023	33.856	-0.181	-0.181	0.000	0.000	0.000	0.000
226	A	230	THR	0	0.032	-0.002	37.062	0.175	0.175	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.008	-0.012	36.082	-0.129	-0.129	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.913	0.950	38.583	6.409	6.409	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.031	0.017	40.845	0.167	0.167	0.000	0.000	0.000	0.000
230	A	234	ASN	0	-0.029	-0.011	39.330	-0.299	-0.299	0.000	0.000	0.000	0.000
231	A	235	LEU	0	0.016	0.011	38.791	0.131	0.131	0.000	0.000	0.000	0.000
232	A	236	PRO	0	0.015	0.016	35.904	-0.167	-0.167	0.000	0.000	0.000	0.000
233	A	237	HIS	0	0.017	0.000	31.246	0.119	0.119	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.950	-0.983	33.761	-7.568	-7.568	0.000	0.000	0.000	0.000
235	A	239	MET	0	0.007	0.020	31.852	0.060	0.060	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.064	-0.026	35.195	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	241	ILE	0	0.040	0.021	33.189	0.046	0.046	0.000	0.000	0.000	0.000
238	A	242	TYR	0	-0.021	-0.026	37.764	0.096	0.096	0.000	0.000	0.000	0.000
239	A	243	GLY	0	0.065	0.020	41.339	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	244	THR	0	0.025	0.006	42.182	0.069	0.069	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.845	-0.888	43.383	-6.622	-6.622	0.000	0.000	0.000	0.000
242	A	246	GLY	0	-0.029	-0.020	42.295	0.003	0.003	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.938	0.987	40.220	6.705	6.705	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.005	0.005	32.379	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.039	-0.020	36.339	0.031	0.031	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.025	0.004	29.986	-0.124	-0.124	0.000	0.000	0.000	0.000
247	A	251	PRO	0	0.018	0.027	30.964	0.088	0.088	0.000	0.000	0.000	0.000
248	A	252	HIS	0	-0.038	-0.043	27.752	-0.106	-0.106	0.000	0.000	0.000	0.000
249	A	253	PHE	0	0.040	0.007	27.527	-0.297	-0.297	0.000	0.000	0.000	0.000
250	A	254	TRP	0	0.015	-0.001	24.034	-0.147	-0.147	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.921	0.963	22.924	9.911	9.911	0.000	0.000	0.000	0.000
252	A	256	THR	0	-0.028	0.002	24.094	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	257	THR	0	0.054	0.024	24.276	-0.324	-0.324	0.000	0.000	0.000	0.000
254	A	258	HIS	0	-0.041	-0.033	25.673	0.156	0.156	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.061	0.037	29.226	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.908	0.969	32.166	7.551	7.551	0.000	0.000	0.000	0.000
257	A	261	LEU	0	0.039	0.034	35.814	0.052	0.052	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.044	-0.031	37.645	0.118	0.118	0.000	0.000	0.000	0.000
259	A	263	ARG	1	0.839	0.902	41.410	6.899	6.899	0.000	0.000	0.000	0.000
260	A	264	ASN	0	-0.042	-0.048	43.453	0.196	0.196	0.000	0.000	0.000	0.000
261	A	265	ASH	0	-0.030	-0.012	46.853	0.076	0.076	0.000	0.000	0.000	0.000
262	A	266	THR	0	0.015	0.015	44.764	0.059	0.059	0.000	0.000	0.000	0.000
263	A	267	SER	0	-0.014	-0.019	44.405	-0.117	-0.117	0.000	0.000	0.000	0.000
264	A	268	ALA	0	0.012	0.022	40.911	-0.101	-0.101	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.841	0.892	35.149	7.990	7.990	0.000	0.000	0.000	0.000
266	A	270	THR	0	-0.027	-0.017	32.874	0.010	0.010	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.011	-0.001	29.823	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	272	GLN	0	-0.007	-0.030	28.373	0.234	0.234	0.000	0.000	0.000	0.000
269	A	273	VAL	0	-0.021	-0.004	23.296	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.869	-0.921	21.193	-11.319	-11.319	0.000	0.000	0.000	0.000
271	A	275	MET	0	-0.063	-0.053	18.699	-0.496	-0.496	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.003	0.024	16.286	0.445	0.445	0.000	0.000	0.000	0.000
273	A	277	SER	0	0.011	-0.009	14.857	0.174	0.174	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.896	-0.955	16.710	-12.933	-12.933	0.000	0.000	0.000	0.000
275	A	279	PHE	0	0.018	-0.003	13.661	0.063	0.063	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.842	-0.897	11.519	-18.149	-18.149	0.000	0.000	0.000	0.000
277	A	281	LYS	1	0.865	0.903	11.195	17.095	17.095	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.806	-0.909	12.672	-15.592	-15.592	0.000	0.000	0.000	0.000
279	A	283	ALA	0	0.007	0.011	8.815	-0.634	-0.634	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.067	-0.036	7.881	-1.740	-1.740	0.000	0.000	0.000	0.000
281	A	285	HIS	0	0.030	0.009	8.638	-2.145	-2.145	0.000	0.000	0.000	0.000
282	A	286	VAL	0	0.011	0.000	9.971	-0.360	-0.360	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.055	0.027	4.841	0.426	0.426	0.000	0.000	0.000	0.000
284	A	288	GLN	0	-0.041	-0.015	6.907	-2.434	-2.434	0.000	0.000	0.000	0.000
285	A	289	MET	0	-0.019	0.012	8.673	-0.451	-0.451	0.000	0.000	0.000	0.000
286	A	290	ILE	0	0.019	0.039	6.659	0.505	0.505	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.045	-0.033	3.294	-2.923	-2.038	0.049	-0.220	-0.713	-0.002
288	A	292	GLU	-1	-0.963	-0.982	7.097	-22.893	-22.893	0.000	0.000	0.000	0.000
289	A	293	GLY	0	-0.015	-0.008	10.161	2.054	2.054	0.000	0.000	0.000	0.000
290	A	294	GLN	0	-0.104	-0.045	12.048	2.783	2.783	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.855	0.922	14.330	14.056	14.056	0.000	0.000	0.000	0.000
292	A	296	VAL	0	0.001	-0.010	17.023	0.677	0.677	0.000	0.000	0.000	0.000
293	A	297	SER	0	0.023	0.007	16.953	-0.765	-0.765	0.000	0.000	0.000	0.000
294	A	298	HIS	0	0.064	0.019	16.143	0.618	0.618	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.030	-0.008	17.776	0.560	0.560	0.000	0.000	0.000	0.000
296	A	300	MET	0	-0.053	-0.028	19.004	0.823	0.823	0.000	0.000	0.000	0.000
297	A	301	THR	0	0.017	0.018	20.534	-0.201	-0.201	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.110	0.045	21.840	0.295	0.295	0.000	0.000	0.000	0.000
299	A	303	GLN	0	0.014	0.015	24.290	0.173	0.173	0.000	0.000	0.000	0.000
300	A	304	LEU	0	0.027	0.014	24.272	0.450	0.450	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.056	-0.040	23.294	0.167	0.167	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.004	-0.009	25.643	0.333	0.333	0.000	0.000	0.000	0.000
303	A	307	SER	0	-0.021	-0.014	28.718	0.385	0.385	0.000	0.000	0.000	0.000
304	A	308	GLY	0	0.004	-0.007	29.344	0.313	0.313	0.000	0.000	0.000	0.000
305	A	309	VAL	0	-0.006	0.004	27.841	0.251	0.251	0.000	0.000	0.000	0.000
306	A	310	LYS	1	0.899	0.945	30.677	8.339	8.339	0.000	0.000	0.000	0.000
307	A	311	ILE	0	-0.034	-0.006	33.617	0.274	0.274	0.000	0.000	0.000	0.000
308	A	312	ILE	0	-0.002	-0.008	30.723	0.249	0.249	0.000	0.000	0.000	0.000
309	A	313	GLU	-1	-0.793	-0.873	34.507	-8.181	-8.181	0.000	0.000	0.000	0.000
310	A	314	ASP	-1	-0.814	-0.902	36.203	-7.565	-7.565	0.000	0.000	0.000	0.000
311	A	315	LEU	0	-0.047	-0.008	36.661	0.236	0.236	0.000	0.000	0.000	0.000
312	A	316	TYR	0	-0.015	-0.036	35.224	0.126	0.126	0.000	0.000	0.000	0.000
313	A	317	ARG	1	0.907	0.962	38.417	7.695	7.695	0.000	0.000	0.000	0.000
314	A	318	SER	0	-0.105	-0.052	42.188	0.223	0.223	0.000	0.000	0.000	0.000
315	A	319	TRP	0	-0.068	-0.051	39.565	0.084	0.084	0.000	0.000	0.000	0.000
316	A	320	GLY	0	0.003	0.007	45.064	0.119	0.119	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.782	0.896	41.711	6.682	6.682	0.000	0.000	0.000	0.000
318	A	322	GLU	-1	-0.853	-0.925	40.015	-7.304	-7.304	0.000	0.000	0.000	0.000
319	A	323	GLY	0	0.015	0.012	40.233	0.036	0.036	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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