FMO DATABASE

FMODB ID: N9LGQ

Calculation Name: 5TEV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TEV

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F7X0

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	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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4926200.974943
FMO2-HF: Nuclear repulsion	4794389.146526
FMO2-HF: Total energy	-131811.828417
FMO2-MP2: Total energy	-132194.380338

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-242.841	-237.514	17	-10.128	-12.199	-0.11

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.897 / q_NPA : 0.946

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	5	ARG	1	0.810	0.869	3.817	27.919	30.090	-0.016	-0.989	-1.166	0.005
4	A	6	VAL	0	-0.034	-0.018	5.699	4.328	4.328	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.010	0.006	8.314	-0.285	-0.285	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.015	-0.015	11.571	1.327	1.327	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.048	0.030	14.704	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.028	-0.016	18.138	0.343	0.343	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.025	-0.015	20.754	0.290	0.290	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.064	0.030	24.372	-0.222	-0.222	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.064	0.018	26.894	0.300	0.300	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.002	-0.010	29.748	0.407	0.407	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.021	0.025	29.273	-0.296	-0.296	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.021	-0.006	25.651	0.210	0.210	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.001	-0.009	28.141	0.350	0.350	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.050	0.018	28.174	-0.430	-0.430	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.059	0.018	27.947	-0.331	-0.331	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.045	-0.014	24.951	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.008	-0.025	23.242	-0.784	-0.784	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.005	-0.006	23.161	-0.587	-0.587	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.028	0.001	23.802	-0.320	-0.320	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.023	-0.021	20.563	-0.415	-0.415	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.004	-0.005	19.004	-0.777	-0.777	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.866	0.922	18.309	11.769	11.769	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.050	-0.024	17.669	-0.820	-0.820	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.033	0.020	14.930	-1.340	-1.340	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.016	-0.005	13.482	-1.821	-1.821	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.918	0.948	13.216	15.399	15.399	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.006	0.002	11.736	-1.682	-1.682	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.013	-0.007	9.215	-3.055	-3.055	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.040	-0.028	8.075	-3.045	-3.045	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.009	0.013	6.439	-6.170	-6.170	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.067	0.034	3.780	-4.510	-3.737	0.000	-0.368	-0.405	-0.002
34	A	36	ASP	-1	-0.924	-0.962	1.760	-107.839	-110.445	14.167	-6.156	-5.405	-0.080
35	A	37	THR	0	-0.137	-0.069	2.625	1.042	3.405	2.497	-1.628	-3.232	-0.022
36	A	38	GLU	-1	-0.816	-0.891	2.811	-50.760	-48.210	0.351	-0.963	-1.939	-0.011
37	A	39	SER	0	0.011	0.023	4.299	6.769	6.845	0.001	-0.024	-0.052	0.000
38	A	40	PHE	0	0.026	0.000	7.187	1.445	1.445	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.022	-0.011	10.764	0.599	0.599	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.001	0.016	14.342	0.452	0.452	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.002	-0.002	17.498	0.417	0.417	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.011	-0.009	21.194	0.158	0.158	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.740	-0.865	22.962	-11.852	-11.852	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.033	0.007	25.344	0.619	0.619	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.064	-0.044	22.668	0.816	0.816	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.040	-0.016	27.085	0.353	0.353	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.004	-0.005	29.121	0.318	0.318	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.047	-0.011	28.516	0.309	0.309	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.947	0.965	32.604	9.410	9.410	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.043	-0.008	33.014	0.266	0.266	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.001	0.009	34.727	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.912	-0.945	37.248	-7.767	-7.767	0.000	0.000	0.000	0.000
53	A	55	GLN	0	0.024	-0.008	35.665	-0.290	-0.290	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.820	-0.911	35.240	-8.818	-8.818	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.022	0.000	34.483	-0.307	-0.307	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.006	0.037	28.491	-0.364	-0.364	0.000	0.000	0.000	0.000
57	A	59	HIS	0	0.018	0.033	29.989	-0.686	-0.686	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.007	-0.025	30.554	-0.377	-0.377	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.078	-0.055	29.196	-0.258	-0.258	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.005	-0.021	25.082	-0.577	-0.577	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.015	0.020	25.769	-0.440	-0.440	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.034	0.019	26.655	-0.326	-0.326	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.036	-0.013	22.633	-0.309	-0.309	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.033	0.011	21.898	-0.632	-0.632	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.040	0.016	21.966	-0.545	-0.545	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.036	-0.026	23.033	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	69	TRP	0	0.047	0.008	15.971	-0.430	-0.430	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.014	0.019	18.073	-0.623	-0.623	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.046	-0.015	20.073	-0.302	-0.302	0.000	0.000	0.000	0.000
70	A	72	CYS	0	-0.064	-0.032	20.306	0.359	0.359	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.026	-0.014	17.831	-0.335	-0.335	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.036	-0.011	13.182	-1.189	-1.189	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.795	-0.889	12.204	-22.918	-22.918	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.005	0.004	12.236	-1.782	-1.782	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.878	-0.941	11.789	-21.345	-21.345	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.779	0.906	6.923	28.197	28.197	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.046	-0.041	7.855	-2.907	-2.907	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.023	-0.001	9.192	2.418	2.418	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.002	-0.019	11.467	0.550	0.550	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.016	0.010	13.326	0.450	0.450	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.796	0.855	17.821	12.396	12.396	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.017	-0.035	20.583	0.159	0.159	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.107	-0.096	21.506	0.020	0.020	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.826	-0.884	21.066	-12.746	-12.746	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.057	-0.036	17.624	-0.408	-0.408	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.008	0.000	21.066	0.178	0.178	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.733	-0.845	19.557	-13.215	-13.215	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.044	0.019	18.935	0.127	0.127	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.008	-0.003	21.333	0.386	0.386	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.851	-0.902	24.168	-11.021	-11.021	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.010	-0.002	18.753	0.328	0.328	0.000	0.000	0.000	0.000
92	A	94	ASN	0	0.022	0.004	22.936	0.092	0.092	0.000	0.000	0.000	0.000
93	A	95	TRP	0	-0.001	0.019	24.893	0.308	0.308	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.036	0.014	24.066	0.241	0.241	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.028	0.009	20.649	0.204	0.204	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.031	-0.010	25.060	0.309	0.309	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.061	-0.017	28.555	0.368	0.368	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.049	-0.013	23.869	0.316	0.316	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.004	0.002	26.822	-0.258	-0.258	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.033	-0.015	28.442	0.354	0.354	0.000	0.000	0.000	0.000
101	A	103	LYS	1	1.009	0.996	31.279	7.970	7.970	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.026	-0.014	33.880	0.011	0.011	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.034	-0.020	25.925	0.104	0.104	0.000	0.000	0.000	0.000
104	A	106	MET	0	0.033	0.024	27.473	-0.175	-0.175	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.006	0.001	31.857	0.077	0.077	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.931	0.966	29.907	9.504	9.504	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.041	0.033	29.792	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	110	HIS	0	0.023	-0.002	28.648	0.530	0.530	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.007	0.004	30.536	0.276	0.276	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.052	-0.057	32.397	0.146	0.146	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.972	0.993	34.316	8.974	8.974	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.008	-0.002	35.404	0.231	0.231	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.020	-0.003	36.839	0.189	0.189	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.026	0.015	38.736	0.187	0.187	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.093	-0.060	40.076	0.186	0.186	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.020	0.009	40.867	0.181	0.181	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.030	-0.020	42.653	0.248	0.248	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.011	0.017	44.738	0.184	0.184	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.937	-0.962	43.548	-7.133	-7.133	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.126	-0.077	45.230	0.203	0.203	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.029	0.002	48.525	0.120	0.120	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.061	-0.038	47.665	0.179	0.179	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.931	-0.959	49.245	-5.913	-5.913	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.918	-0.955	46.530	-6.797	-6.797	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.004	-0.018	43.825	-0.101	-0.101	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.844	-0.902	41.181	-7.766	-7.766	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.038	0.027	43.109	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.017	-0.006	43.261	-0.113	-0.113	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.061	-0.018	37.678	-0.251	-0.251	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.867	-0.934	37.424	-7.932	-7.932	0.000	0.000	0.000	0.000
131	A	133	MET	0	0.001	-0.027	34.990	-0.149	-0.149	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.027	0.021	32.245	-0.259	-0.259	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.004	-0.009	31.298	-0.384	-0.384	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.029	-0.013	31.999	-0.203	-0.203	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.015	-0.011	30.493	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.029	-0.002	25.734	-0.178	-0.178	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.010	-0.004	25.264	-0.531	-0.531	0.000	0.000	0.000	0.000
138	A	140	ILE	0	0.009	0.010	24.207	-0.499	-0.499	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.016	0.020	23.620	-0.400	-0.400	0.000	0.000	0.000	0.000
140	A	142	MET	0	-0.030	-0.024	20.523	-0.522	-0.522	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.012	-0.007	19.765	-0.899	-0.899	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.004	0.007	18.695	-0.763	-0.763	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.750	-0.867	18.141	-14.806	-14.806	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.034	-0.013	14.364	-1.138	-1.138	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.021	-0.021	14.006	-1.232	-1.232	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.059	-0.001	14.731	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.002	-0.011	10.957	-0.106	-0.106	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.007	-0.008	9.897	-1.504	-1.504	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.007	0.016	9.252	-2.063	-2.063	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.036	0.018	5.901	-2.186	-2.186	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.815	-0.903	9.066	-25.663	-25.663	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.003	0.002	10.950	-0.698	-0.698	0.000	0.000	0.000	0.000
153	A	155	PRO	0	-0.041	-0.021	12.173	1.086	1.086	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.023	0.003	15.141	0.678	0.678	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.027	0.010	18.874	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.900	0.932	22.147	13.154	13.154	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.917	-0.956	23.811	-11.059	-11.059	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.059	-0.037	22.334	-0.125	-0.125	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.043	0.036	21.362	-0.418	-0.418	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.040	0.026	22.282	-0.280	-0.280	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.006	-0.005	21.729	0.551	0.551	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.044	0.026	16.866	-0.128	-0.128	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.911	-0.952	19.622	-12.129	-12.129	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.056	-0.026	21.808	0.312	0.312	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.052	0.029	18.593	0.091	0.091	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.796	0.868	14.584	16.226	16.226	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.921	-0.964	19.147	-10.904	-10.904	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.005	-0.019	22.001	0.232	0.232	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.005	0.004	17.316	0.142	0.142	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.047	0.026	19.433	0.075	0.075	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.798	0.887	20.887	10.713	10.713	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.020	0.006	20.103	0.420	0.420	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.034	-0.036	16.334	0.297	0.297	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.039	-0.009	20.730	0.067	0.067	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.848	0.941	23.971	10.143	10.143	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.003	-0.002	23.238	0.415	0.415	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.007	-0.009	20.355	0.435	0.435	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.885	-0.934	15.896	-14.479	-14.479	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.046	-0.009	15.591	-0.553	-0.553	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.030	-0.010	14.071	-0.974	-0.974	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.001	0.001	9.310	-0.174	-0.174	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.020	-0.012	12.302	0.364	0.364	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.009	0.024	12.529	-0.807	-0.807	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.831	-0.911	12.310	-17.269	-17.269	0.000	0.000	0.000	0.000
185	A	187	VAL	0	0.002	0.000	13.887	-0.836	-0.836	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.939	0.984	12.591	20.024	20.024	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.021	0.002	15.020	0.610	0.610	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.891	-0.943	17.496	-16.949	-16.949	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.911	-0.965	18.631	-15.155	-15.155	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.053	-0.028	20.751	1.326	1.326	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.021	0.007	21.864	0.195	0.195	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.793	-0.882	23.491	-10.548	-10.548	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.077	-0.053	26.451	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	196	LEU	0	0.009	0.021	28.696	0.276	0.276	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.011	0.018	30.840	0.112	0.112	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.004	-0.027	34.619	-0.087	-0.087	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.055	-0.031	36.445	0.161	0.161	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.764	-0.869	39.741	-7.771	-7.771	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.029	0.017	39.836	0.159	0.159	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.858	0.932	38.230	7.675	7.675	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.994	0.996	28.978	10.352	10.352	0.000	0.000	0.000	0.000
202	A	204	MET	0	-0.005	0.042	32.129	0.141	0.141	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.028	-0.024	32.237	-0.402	-0.402	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.905	0.944	30.239	10.454	10.454	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.023	-0.011	34.779	0.160	0.160	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.043	-0.023	36.753	0.205	0.205	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.018	0.032	38.157	0.210	0.210	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.054	-0.039	36.816	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.024	-0.006	33.749	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.008	0.002	34.114	0.295	0.295	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.017	-0.013	32.986	-0.345	-0.345	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.028	0.021	25.842	0.078	0.078	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.014	-0.015	24.913	0.108	0.108	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.804	-0.877	31.566	-8.094	-8.094	0.000	0.000	0.000	0.000
215	A	217	ASN	0	0.042	0.019	34.809	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.739	-0.885	36.000	-8.766	-8.766	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.899	0.952	37.973	7.229	7.229	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.810	0.865	38.984	8.121	8.121	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.022	0.024	35.048	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.054	0.020	37.952	0.265	0.265	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.926	0.963	40.837	6.934	6.934	0.000	0.000	0.000	0.000
222	A	224	SER	0	0.006	-0.005	38.454	0.152	0.152	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.066	0.042	37.363	0.006	0.006	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.018	-0.026	39.939	0.058	0.058	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.874	0.953	40.162	8.021	8.021	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.027	0.013	38.205	0.023	0.023	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.015	0.029	42.160	0.192	0.192	0.000	0.000	0.000	0.000
228	A	230	THR	0	-0.003	-0.005	43.826	-0.166	-0.166	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.005	-0.004	46.403	0.079	0.079	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.022	-0.016	49.987	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.779	0.910	50.006	6.506	6.506	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.883	-0.958	51.960	-5.973	-5.973	0.000	0.000	0.000	0.000
233	A	235	PRO	0	-0.103	-0.071	52.333	-0.116	-0.116	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.004	0.011	52.503	0.119	0.119	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.852	-0.917	53.309	-5.850	-5.850	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.038	0.017	50.333	-0.132	-0.132	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.794	0.873	47.051	6.692	6.692	0.000	0.000	0.000	0.000
238	A	240	GLN	0	0.024	0.018	45.074	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	241	PRO	0	0.008	-0.015	39.642	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.930	-0.969	41.005	-7.448	-7.448	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.762	-0.858	42.326	-6.616	-6.616	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.026	-0.039	42.521	0.046	0.046	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.001	0.001	38.095	-0.134	-0.134	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.026	-0.017	37.386	-0.238	-0.238	0.000	0.000	0.000	0.000
245	A	247	PHE	0	0.030	0.026	36.118	-0.197	-0.197	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.835	-0.928	32.654	-9.839	-9.839	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.022	-0.017	32.886	-0.347	-0.347	0.000	0.000	0.000	0.000
248	A	250	TYR	0	-0.001	-0.002	32.847	-0.281	-0.281	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.843	0.904	30.146	10.247	10.247	0.000	0.000	0.000	0.000
250	A	252	ALA	0	-0.003	0.017	28.707	-0.350	-0.350	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.004	-0.009	27.993	-0.526	-0.526	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.031	-0.022	29.917	0.200	0.200	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.026	-0.035	28.541	-0.245	-0.245	0.000	0.000	0.000	0.000
254	A	256	PRO	0	0.047	0.005	28.897	0.341	0.341	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.021	0.015	32.076	0.304	0.304	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.732	-0.826	32.370	-9.777	-9.777	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.045	-0.035	32.944	0.226	0.226	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.008	-0.004	35.652	0.216	0.216	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.890	-0.949	38.242	-7.484	-7.484	0.000	0.000	0.000	0.000
260	A	262	PHE	0	-0.047	-0.019	38.379	0.231	0.231	0.000	0.000	0.000	0.000
261	A	263	THR	0	-0.016	-0.030	39.826	0.151	0.151	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.034	-0.001	41.481	0.114	0.114	0.000	0.000	0.000	0.000
263	A	265	MET	0	-0.036	-0.020	43.641	0.128	0.128	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.065	-0.020	41.968	0.148	0.148	0.000	0.000	0.000	0.000
265	A	267	ALA	0	0.065	0.059	45.873	0.166	0.166	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.902	-0.987	47.972	-6.359	-6.359	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.029	-0.002	50.135	0.147	0.147	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.023	0.022	44.688	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	271	ALA	0	0.027	0.018	49.044	0.019	0.019	0.000	0.000	0.000	0.000
270	A	272	TRP	0	0.091	0.021	43.646	-0.243	-0.243	0.000	0.000	0.000	0.000
271	A	273	GLY	0	-0.005	0.000	45.614	-0.159	-0.159	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.792	-0.885	45.901	-6.880	-6.880	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.061	0.035	42.865	-0.170	-0.170	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.815	0.909	41.398	6.928	6.928	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.776	0.873	41.078	6.685	6.685	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.023	0.009	40.021	-0.186	-0.186	0.000	0.000	0.000	0.000
277	A	279	SER	0	0.019	0.000	37.156	-0.289	-0.289	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.021	-0.014	36.080	-0.265	-0.265	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.034	-0.006	36.243	-0.202	-0.202	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.873	0.935	31.454	9.802	9.802	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.015	-0.001	31.663	-0.303	-0.303	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.040	-0.022	31.488	-0.394	-0.394	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.019	-0.006	32.464	-0.155	-0.155	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.801	-0.858	25.603	-12.420	-12.420	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.018	-0.018	27.092	-0.375	-0.375	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.012	0.009	28.924	-0.075	-0.075	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.783	-0.893	23.805	-13.065	-13.065	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.011	0.003	22.887	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.846	0.904	26.068	9.715	9.715	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.944	-0.949	29.372	-9.835	-9.835	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.860	0.922	19.675	14.461	14.461	0.000	0.000	0.000	0.000
292	A	294	TYR	0	-0.005	-0.005	26.263	-0.105	-0.105	0.000	0.000	0.000	0.000
293	A	295	ASN	0	-0.013	-0.014	27.512	0.090	0.090	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.000	0.016	28.177	0.258	0.258	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.024	-0.009	23.257	0.023	0.023	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.037	-0.037	27.585	0.236	0.236	0.000	0.000	0.000	0.000
297	A	299	SER	0	-0.068	-0.037	30.369	0.395	0.395	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.047	-0.031	29.693	0.492	0.492	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.038	0.023	28.596	-0.392	-0.392	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.024	-0.009	27.652	-0.273	-0.273	0.000	0.000	0.000	0.000
301	A	303	GLN	0	0.078	0.048	24.883	0.051	0.051	0.000	0.000	0.000	0.000
302	A	304	ILE	0	-0.046	-0.022	23.257	-0.620	-0.620	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.778	-0.850	23.032	-12.405	-12.405	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.896	-0.954	23.336	-12.185	-12.185	0.000	0.000	0.000	0.000
305	A	307	ILE	0	-0.019	-0.007	17.928	-0.681	-0.681	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.022	-0.011	18.812	-0.810	-0.810	0.000	0.000	0.000	0.000
307	A	309	GLN	0	-0.031	-0.020	19.572	-0.655	-0.655	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.011	0.012	17.527	-0.308	-0.308	0.000	0.000	0.000	0.000
309	A	311	GLY	0	-0.016	-0.011	15.044	-1.012	-1.012	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.025	0.000	15.312	-0.831	-0.831	0.000	0.000	0.000	0.000
311	A	313	GLN	0	-0.043	-0.012	17.321	-0.400	-0.400	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.856	0.928	11.525	22.675	22.675	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.019	0.016	13.114	-0.698	-0.698	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.842	0.875	14.138	13.456	13.456	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.838	0.937	11.857	21.887	21.887	0.000	0.000	0.000	0.000
316	A	318	GLU	-1	-0.821	-0.900	9.416	-25.668	-25.668	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.019	0.011	13.198	0.483	0.483	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.811	0.884	15.921	13.820	13.820	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.837	-0.925	13.380	-19.162	-19.162	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.027	-0.001	13.482	0.641	0.641	0.000	0.000	0.000	0.000
321	A	323	LEU	0	0.006	0.012	16.132	0.754	0.754	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.845	-0.925	19.567	-12.322	-12.322	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.846	0.935	14.640	17.705	17.705	0.000	0.000	0.000	0.000
324	A	326	VAL	0	0.005	0.000	18.651	0.552	0.552	0.000	0.000	0.000	0.000
325	A	327	ARG	1	0.856	0.904	21.127	11.767	11.767	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.819	-0.882	23.036	-10.476	-10.476	0.000	0.000	0.000	0.000
327	A	329	ALA	0	0.000	0.001	21.819	0.415	0.415	0.000	0.000	0.000	0.000
328	A	330	VAL	0	-0.070	-0.031	23.915	0.331	0.331	0.000	0.000	0.000	0.000
329	A	331	GLY	0	-0.045	-0.016	26.652	0.411	0.411	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.050	-0.019	27.760	0.394	0.394	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.838	0.891	26.316	9.899	9.899	0.000	0.000	0.000	0.000
332	A	334	PRO	0	-0.007	-0.004	28.780	0.331	0.331	0.000	0.000	0.000	0.000
333	A	335	LEU	0	0.012	0.007	32.049	0.068	0.068	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.941	0.979	32.072	8.725	8.725	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)