FMO DATABASE

FMODB ID: 4J8GN

Calculation Name: 3EXA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAC3

Base Structure: X-ray

Registration Date: 2023-09-23

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4119227.95072
FMO2-HF: Nuclear repulsion	3997827.232903
FMO2-HF: Total energy	-121400.717817
FMO2-MP2: Total energy	-121754.305103

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-122.881	-113.663	15.857	-11.725	-13.35	-0.118

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.939

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	4	LYS	1	0.900	0.953	3.485	27.264	29.667	0.017	-1.171	-1.248	0.005
4	A	5	LEU	0	0.041	0.027	5.926	2.412	2.412	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.009	0.010	8.286	-0.579	-0.579	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.004	0.004	11.586	0.875	0.875	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.005	0.000	13.863	0.277	0.277	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.040	0.021	16.975	0.522	0.522	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.053	0.007	19.614	0.190	0.190	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.058	-0.011	23.256	0.048	0.048	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.034	-0.002	26.470	-0.337	-0.337	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.076	0.034	28.839	0.143	0.143	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.003	0.002	25.747	0.214	0.214	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.020	0.019	27.638	-0.116	-0.116	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.847	0.938	21.428	11.979	11.979	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.094	0.060	23.038	-0.520	-0.520	0.000	0.000	0.000	0.000
17	A	18	LYS	1	1.022	1.026	24.328	9.707	9.707	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.022	-0.034	22.873	-0.298	-0.298	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.019	-0.015	19.820	-0.458	-0.458	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.068	0.035	20.554	-0.522	-0.522	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.034	-0.019	22.950	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.050	-0.030	18.288	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.013	0.014	18.090	-0.517	-0.517	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.802	0.911	19.151	10.735	10.735	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.877	0.950	20.148	12.590	12.590	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.028	-0.022	14.088	-0.315	-0.315	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.009	0.010	15.623	-0.179	-0.179	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.041	0.015	15.726	-0.885	-0.885	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.766	-0.844	15.695	-14.005	-14.005	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.020	-0.016	16.093	-0.948	-0.948	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.007	0.006	13.494	0.465	0.465	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.003	0.002	17.465	-0.314	-0.314	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.053	0.007	19.017	-0.225	-0.225	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.953	-0.972	19.586	-10.945	-10.945	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.018	0.005	23.350	0.296	0.296	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.017	-0.007	24.719	0.411	0.411	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.014	-0.022	25.146	0.423	0.423	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.006	0.004	24.373	0.084	0.084	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.041	-0.040	27.012	0.083	0.083	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.962	0.983	30.159	9.494	9.494	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.042	-0.014	32.865	0.171	0.171	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.073	-0.017	33.546	0.206	0.206	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.823	-0.898	33.086	-8.919	-8.919	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.009	0.002	33.853	-0.172	-0.172	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.001	-0.023	35.358	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.089	-0.063	30.292	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.096	-0.051	30.275	-0.348	-0.348	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.771	0.884	28.890	9.061	9.061	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.062	-0.015	25.267	0.131	0.131	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.031	-0.021	28.894	0.063	0.063	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.028	-0.016	29.620	-0.270	-0.270	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.948	-0.973	30.095	-8.489	-8.489	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.856	-0.906	28.653	-9.775	-9.775	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.069	-0.030	25.682	-0.364	-0.364	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.821	-0.903	25.908	-10.488	-10.488	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.002	0.006	27.045	-0.225	-0.225	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.053	-0.019	20.779	-0.301	-0.301	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.014	0.020	20.152	0.310	0.310	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.032	-0.034	20.728	-0.718	-0.718	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.006	-0.010	18.271	0.667	0.667	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.002	-0.022	18.620	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.002	0.010	22.410	0.086	0.086	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.797	-0.881	25.676	-9.409	-9.409	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.053	-0.037	23.481	0.096	0.096	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.842	0.922	27.093	10.262	10.262	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.755	-0.837	29.839	-7.989	-7.989	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.021	0.002	33.227	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.065	-0.008	34.692	0.034	0.034	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.832	-0.899	31.084	-9.525	-9.525	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.020	0.024	29.777	0.056	0.056	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.006	-0.014	21.794	-0.201	-0.201	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.013	-0.010	24.601	-0.248	-0.248	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.005	-0.014	19.359	-0.272	-0.272	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.068	0.024	19.850	-0.652	-0.652	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.813	-0.860	20.047	-11.877	-11.877	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.032	-0.030	16.507	-0.386	-0.386	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.006	-0.024	14.544	-0.422	-0.422	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.869	-0.924	15.522	-16.019	-16.019	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.049	-0.026	17.605	0.018	0.018	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.025	-0.021	14.432	-0.281	-0.281	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.034	-0.019	10.409	-1.138	-1.138	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.035	0.021	11.695	-1.201	-1.201	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.068	0.032	13.439	-0.254	-0.254	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.103	-0.050	8.245	-0.173	-0.173	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.010	-0.006	8.606	-0.494	-0.494	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.901	-0.953	10.429	-15.231	-15.231	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.102	-0.051	12.820	0.731	0.731	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.036	-0.031	7.451	0.188	0.188	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.967	-0.967	10.787	-18.849	-18.849	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.767	0.870	12.985	16.329	16.329	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.037	-0.005	12.449	0.728	0.728	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.793	0.893	13.495	14.826	14.826	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.014	-0.005	9.992	-1.595	-1.595	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.007	0.022	9.619	1.512	1.512	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.003	-0.010	11.754	-1.090	-1.090	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.024	0.035	13.129	0.760	0.760	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.012	-0.010	15.046	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.034	-0.028	18.563	0.524	0.524	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.076	0.041	19.672	-0.559	-0.559	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.043	-0.020	21.786	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.025	-0.023	19.500	-0.509	-0.509	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.038	-0.014	18.613	-0.753	-0.753	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.008	-0.004	18.912	-0.422	-0.422	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.035	0.020	15.436	-0.747	-0.747	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.004	-0.009	14.110	-1.871	-1.871	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.031	0.018	13.757	-1.086	-1.086	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.058	0.048	11.262	-0.785	-0.785	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.042	-0.017	9.512	-1.765	-1.765	0.000	0.000	0.000	0.000
109	A	110	HIS	0	-0.021	-0.019	8.779	-1.336	-1.336	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.025	-0.009	9.054	-0.296	-0.296	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.021	-0.004	11.722	0.274	0.274	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.032	0.013	14.830	0.177	0.177	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.029	-0.010	16.973	0.296	0.296	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.029	0.034	20.023	0.327	0.327	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.926	-0.963	22.273	-11.258	-11.258	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.031	-0.023	25.585	-0.187	-0.187	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.802	0.871	28.082	10.250	10.250	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.020	-0.009	30.148	-0.195	-0.195	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.823	-0.920	30.686	-9.494	-9.494	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.834	-0.895	32.363	-9.265	-9.265	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.874	-0.942	33.604	-8.674	-8.674	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.023	-0.010	34.249	0.331	0.331	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.855	0.916	36.121	8.087	8.087	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.022	0.011	38.561	0.344	0.344	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.897	-0.956	37.472	-7.956	-7.956	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.036	-0.028	39.567	0.265	0.265	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.848	-0.905	42.125	-6.952	-6.952	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.049	0.024	43.422	0.202	0.202	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.022	-0.006	43.524	0.162	0.162	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.051	-0.041	45.541	0.157	0.157	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.070	-0.017	48.099	0.127	0.127	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.018	-0.004	47.673	0.128	0.128	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.045	-0.027	46.157	0.140	0.140	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.006	0.008	50.902	0.025	0.025	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.052	0.013	50.750	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.048	-0.045	50.612	0.010	0.010	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.040	0.047	49.457	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.014	-0.007	43.934	-0.130	-0.130	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.040	-0.023	45.908	-0.152	-0.152	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.826	-0.922	47.378	-6.318	-6.318	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.819	0.930	40.038	7.588	7.588	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.005	0.000	41.545	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.023	-0.008	43.423	-0.105	-0.105	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.916	0.964	41.461	7.491	7.491	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.063	-0.029	36.584	-0.121	-0.121	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.825	-0.933	39.896	-7.584	-7.584	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.017	0.022	42.400	0.122	0.122	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.896	0.960	43.592	7.176	7.176	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.034	0.017	43.496	0.142	0.142	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.044	0.032	45.554	0.119	0.119	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.036	-0.014	47.571	0.129	0.129	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.029	-0.002	48.180	0.131	0.131	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.100	-0.065	45.989	0.039	0.039	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.051	0.026	50.638	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.100	0.038	51.565	-0.082	-0.082	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.013	-0.001	52.157	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.050	-0.023	50.427	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.113	0.031	47.854	-0.147	-0.147	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.838	0.917	43.713	6.809	6.809	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.928	0.962	45.434	6.357	6.357	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.007	0.006	44.965	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.000	0.000	41.693	-0.141	-0.141	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.952	0.993	39.994	7.467	7.467	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.024	-0.016	39.817	-0.212	-0.212	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.019	0.004	39.228	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.830	-0.901	36.466	-8.276	-8.276	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.018	-0.024	34.946	-0.231	-0.231	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.019	-0.012	34.395	-0.242	-0.242	0.000	0.000	0.000	0.000
169	A	170	LYN	0	-0.003	0.013	31.092	-0.258	-0.258	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.003	0.005	30.204	-0.302	-0.302	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.100	-0.037	29.189	-0.368	-0.368	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.013	0.008	27.038	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.035	-0.035	6.013	1.111	1.111	0.000	0.000	0.000	0.000
174	A	189	PRO	0	-0.020	-0.010	3.602	-6.717	-6.208	0.005	-0.105	-0.409	0.000
175	A	190	TYR	0	0.044	0.024	2.627	-13.093	-9.555	1.390	-2.204	-2.724	-0.027
176	A	191	ASN	0	-0.072	-0.034	2.464	-0.564	1.081	0.578	-0.470	-1.754	-0.001
177	A	192	LEU	0	0.021	-0.002	3.893	3.928	4.068	0.011	-0.033	-0.118	0.000
178	A	193	VAL	0	-0.024	-0.002	7.491	-0.258	-0.258	0.000	0.000	0.000	0.000
179	A	194	MET	0	-0.008	0.011	10.759	0.610	0.610	0.000	0.000	0.000	0.000
180	A	195	ILE	0	0.002	0.002	13.801	0.318	0.318	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.036	0.006	17.282	0.103	0.103	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.014	0.000	20.572	0.318	0.318	0.000	0.000	0.000	0.000
183	A	198	THR	0	-0.017	-0.037	23.886	0.021	0.021	0.000	0.000	0.000	0.000
184	A	199	MET	0	-0.048	-0.015	27.077	0.059	0.059	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.879	-0.936	30.776	-8.601	-8.601	0.000	0.000	0.000	0.000
186	A	201	ARG	1	0.865	0.925	31.551	9.199	9.199	0.000	0.000	0.000	0.000
187	A	202	ASP	-1	-0.849	-0.935	35.371	-7.849	-7.849	0.000	0.000	0.000	0.000
188	A	203	VAL	0	0.076	0.048	35.562	0.070	0.070	0.000	0.000	0.000	0.000
189	A	204	LEU	0	-0.020	-0.014	30.674	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	205	TYR	0	-0.037	-0.051	34.345	-0.138	-0.138	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.813	-0.893	36.971	-7.377	-7.377	0.000	0.000	0.000	0.000
192	A	207	ARG	1	0.866	0.931	31.891	9.141	9.141	0.000	0.000	0.000	0.000
193	A	208	ILE	0	-0.055	-0.027	32.302	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	209	ASN	0	0.019	0.012	36.020	0.000	0.000	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.869	0.899	39.184	7.280	7.280	0.000	0.000	0.000	0.000
196	A	211	ARG	1	0.933	0.978	31.711	8.954	8.954	0.000	0.000	0.000	0.000
197	A	212	VAL	0	-0.005	-0.013	37.310	0.030	0.030	0.000	0.000	0.000	0.000
198	A	213	ASP	-1	-0.785	-0.873	39.356	-6.920	-6.920	0.000	0.000	0.000	0.000
199	A	214	GLN	0	-0.090	-0.049	36.816	0.099	0.099	0.000	0.000	0.000	0.000
200	A	215	MET	0	0.017	0.025	34.528	0.068	0.068	0.000	0.000	0.000	0.000
201	A	216	VAL	0	-0.035	-0.026	39.746	0.100	0.100	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.849	-0.888	43.369	-6.747	-6.747	0.000	0.000	0.000	0.000
203	A	218	GLU	-1	-0.876	-0.933	38.415	-7.781	-7.781	0.000	0.000	0.000	0.000
204	A	219	GLY	0	0.022	0.015	42.480	0.041	0.041	0.000	0.000	0.000	0.000
205	A	220	LEU	0	-0.043	-0.013	38.611	0.014	0.014	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.050	0.001	41.560	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.860	-0.915	44.739	-6.319	-6.319	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.763	-0.842	37.540	-8.045	-8.045	0.000	0.000	0.000	0.000
209	A	224	ALA	0	0.005	-0.003	41.333	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	225	LYS	1	0.904	0.925	42.256	6.265	6.265	0.000	0.000	0.000	0.000
211	A	226	LYS	1	0.943	0.991	42.734	6.987	6.987	0.000	0.000	0.000	0.000
212	A	227	LEU	0	-0.026	-0.012	38.060	0.006	0.006	0.000	0.000	0.000	0.000
213	A	228	TYR	0	-0.039	-0.054	41.884	0.015	0.015	0.000	0.000	0.000	0.000
214	A	229	ASP	-1	-0.945	-0.971	44.668	-6.116	-6.116	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.763	0.876	38.208	7.667	7.667	0.000	0.000	0.000	0.000
216	A	231	GLY	0	0.001	0.000	44.905	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	232	ILE	0	-0.058	-0.016	38.274	-0.092	-0.092	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.862	0.894	41.163	6.897	6.897	0.000	0.000	0.000	0.000
219	A	234	ASP	-1	-0.901	-0.925	39.506	-7.303	-7.303	0.000	0.000	0.000	0.000
220	A	235	CYS	0	-0.018	0.002	35.773	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	236	GLN	0	0.034	0.004	27.284	0.081	0.081	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.037	-0.056	32.661	0.044	0.044	0.000	0.000	0.000	0.000
223	A	238	VAL	0	0.035	0.011	33.582	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	239	GLN	0	-0.036	-0.002	34.869	-0.035	-0.035	0.000	0.000	0.000	0.000
225	A	240	ALA	0	0.033	0.023	32.689	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.075	-0.045	32.086	0.280	0.280	0.000	0.000	0.000	0.000
227	A	242	GLY	0	-0.033	-0.042	34.884	-0.085	-0.085	0.000	0.000	0.000	0.000
228	A	243	TYR	0	-0.045	-0.037	34.274	0.036	0.036	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.954	0.987	36.286	8.393	8.393	0.000	0.000	0.000	0.000
230	A	245	GLU	-1	-0.796	-0.899	38.724	-7.781	-7.781	0.000	0.000	0.000	0.000
231	A	246	MET	0	-0.013	-0.012	41.439	0.218	0.218	0.000	0.000	0.000	0.000
232	A	247	TYR	0	0.030	-0.009	41.480	0.125	0.125	0.000	0.000	0.000	0.000
233	A	248	ASP	-1	-0.863	-0.907	44.237	-6.720	-6.720	0.000	0.000	0.000	0.000
234	A	249	TYR	0	-0.052	-0.032	46.240	0.145	0.145	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.060	-0.030	45.472	0.136	0.136	0.000	0.000	0.000	0.000
236	A	251	ASP	-1	-0.821	-0.864	47.482	-6.413	-6.413	0.000	0.000	0.000	0.000
237	A	252	GLY	0	-0.055	-0.015	49.861	0.123	0.123	0.000	0.000	0.000	0.000
238	A	253	ASN	0	-0.098	-0.057	47.822	0.216	0.216	0.000	0.000	0.000	0.000
239	A	254	VAL	0	-0.054	-0.025	47.054	0.001	0.001	0.000	0.000	0.000	0.000
240	A	255	THR	0	-0.006	-0.039	50.524	0.003	0.003	0.000	0.000	0.000	0.000
241	A	256	LEU	0	0.039	0.019	47.701	-0.138	-0.138	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.891	-0.962	48.145	-6.030	-6.030	0.000	0.000	0.000	0.000
243	A	258	GLU	-1	-0.813	-0.873	48.177	-6.179	-6.179	0.000	0.000	0.000	0.000
244	A	259	ALA	0	0.004	0.020	44.979	-0.191	-0.191	0.000	0.000	0.000	0.000
245	A	260	ILE	0	0.029	0.008	43.744	-0.238	-0.238	0.000	0.000	0.000	0.000
246	A	261	ASP	-1	-0.838	-0.901	43.198	-7.006	-7.006	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.024	-0.041	41.915	-0.183	-0.183	0.000	0.000	0.000	0.000
248	A	263	LEU	0	0.008	0.028	37.543	-0.235	-0.235	0.000	0.000	0.000	0.000
249	A	264	LYS	1	0.818	0.903	38.426	6.767	6.767	0.000	0.000	0.000	0.000
250	A	265	ARG	1	0.809	0.900	38.411	6.774	6.774	0.000	0.000	0.000	0.000
251	A	266	ASN	0	-0.070	-0.063	36.891	-0.235	-0.235	0.000	0.000	0.000	0.000
252	A	267	SER	0	0.041	0.021	34.388	-0.353	-0.353	0.000	0.000	0.000	0.000
253	A	268	ARG	1	0.882	0.943	33.563	7.308	7.308	0.000	0.000	0.000	0.000
254	A	269	ARG	1	0.842	0.902	33.904	7.681	7.681	0.000	0.000	0.000	0.000
255	A	270	TYR	0	0.031	0.014	27.375	-0.272	-0.272	0.000	0.000	0.000	0.000
256	A	271	ALA	0	0.036	0.032	29.445	-0.415	-0.415	0.000	0.000	0.000	0.000
257	A	272	LYS	1	0.951	0.969	28.947	8.433	8.433	0.000	0.000	0.000	0.000
258	A	273	ARG	1	0.948	0.976	28.820	9.169	9.169	0.000	0.000	0.000	0.000
259	A	274	GLN	0	0.050	0.030	24.280	-0.766	-0.766	0.000	0.000	0.000	0.000
260	A	275	LEU	0	-0.017	-0.004	24.250	-0.475	-0.475	0.000	0.000	0.000	0.000
261	A	276	THR	0	-0.044	-0.033	24.657	-0.281	-0.281	0.000	0.000	0.000	0.000
262	A	277	TRP	0	0.004	0.008	19.417	-0.155	-0.155	0.000	0.000	0.000	0.000
263	A	278	PHE	0	0.055	0.010	18.887	-0.487	-0.487	0.000	0.000	0.000	0.000
264	A	279	ARG	1	0.878	0.953	20.052	11.684	11.684	0.000	0.000	0.000	0.000
265	A	280	ASN	0	-0.039	-0.005	21.654	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	281	LYS	1	0.826	0.924	13.849	18.615	18.615	0.000	0.000	0.000	0.000
267	A	282	ALA	0	0.024	0.013	15.432	0.084	0.084	0.000	0.000	0.000	0.000
268	A	283	ASN	0	-0.050	-0.040	12.054	-1.064	-1.064	0.000	0.000	0.000	0.000
269	A	284	VAL	0	0.011	0.014	13.922	-0.793	-0.793	0.000	0.000	0.000	0.000
270	A	285	THR	0	-0.028	-0.004	16.518	0.507	0.507	0.000	0.000	0.000	0.000
271	A	286	TRP	0	-0.033	-0.019	18.245	0.356	0.356	0.000	0.000	0.000	0.000
272	A	287	PHE	0	0.010	0.005	18.897	0.043	0.043	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.855	-0.906	24.095	-10.071	-10.071	0.000	0.000	0.000	0.000
274	A	289	MET	0	-0.001	-0.013	26.368	-0.127	-0.127	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.018	-0.049	29.060	0.271	0.271	0.000	0.000	0.000	0.000
276	A	291	ASP	-1	-0.918	-0.943	32.696	-8.480	-8.480	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.019	0.006	29.970	0.137	0.137	0.000	0.000	0.000	0.000
278	A	293	ASP	-1	-0.895	-0.959	32.506	-9.288	-9.288	0.000	0.000	0.000	0.000
279	A	294	PHE	0	0.018	-0.007	26.473	-0.405	-0.405	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.830	-0.928	28.401	-9.978	-9.978	0.000	0.000	0.000	0.000
281	A	296	LYS	1	0.930	0.979	28.339	9.605	9.605	0.000	0.000	0.000	0.000
282	A	297	LYS	1	0.827	0.893	25.761	10.987	10.987	0.000	0.000	0.000	0.000
283	A	298	ILE	0	-0.020	0.004	22.633	-0.610	-0.610	0.000	0.000	0.000	0.000
284	A	299	MET	0	-0.014	-0.006	22.729	-0.609	-0.609	0.000	0.000	0.000	0.000
285	A	300	GLU	-1	-0.820	-0.897	22.719	-12.393	-12.393	0.000	0.000	0.000	0.000
286	A	301	ILE	0	-0.017	-0.021	19.281	-0.649	-0.649	0.000	0.000	0.000	0.000
287	A	302	HIS	0	0.014	0.004	18.390	-0.542	-0.542	0.000	0.000	0.000	0.000
288	A	303	ASN	0	-0.029	-0.002	17.620	-0.878	-0.878	0.000	0.000	0.000	0.000
289	A	304	PHE	0	0.031	0.011	15.210	-1.017	-1.017	0.000	0.000	0.000	0.000
290	A	305	ILE	0	0.000	-0.004	13.133	-1.219	-1.219	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.006	0.002	12.873	-1.540	-1.540	0.000	0.000	0.000	0.000
292	A	307	GLY	0	0.012	0.007	13.221	-1.010	-1.010	0.000	0.000	0.000	0.000
293	A	308	LYS	1	0.958	0.986	10.533	21.554	21.554	0.000	0.000	0.000	0.000
294	A	309	LEU	0	0.013	-0.004	8.099	-2.694	-2.694	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.820	-0.903	8.174	-27.633	-27.633	0.000	0.000	0.000	0.000
296	A	311	GLU	-1	-0.927	-0.961	9.828	-23.804	-23.804	0.000	0.000	0.000	0.000
297	A	312	LYS	1	0.840	0.917	5.615	34.883	34.883	0.000	0.000	0.000	0.000
298	A	313	SER	0	-0.001	-0.002	5.081	-5.971	-5.971	0.000	0.000	0.000	0.000
299	A	314	LYS	1	0.837	0.902	6.151	20.307	20.307	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.022	-0.005	6.718	0.171	0.171	0.000	0.000	0.000	0.000
301	A	316	GLU	-1	-0.933	-0.965	1.845	-111.939	-111.053	13.857	-7.739	-7.005	-0.095
302	A	317	HIS	0	0.029	0.030	4.819	-1.082	-0.985	-0.001	-0.003	-0.092	0.000
303	A	318	HIS	1	0.856	0.944	5.139	44.773	44.773	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)