FMO DATABASE

FMODB ID: 89R6Y

Calculation Name: 1ES5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES5

Chain ID: A

ChEMBL ID:

UniProt ID: P39042

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	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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3238107.445947
FMO2-HF: Nuclear repulsion	3141942.312211
FMO2-HF: Total energy	-96165.133736
FMO2-MP2: Total energy	-96444.418423

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.
166.869	174.259	21.961	-12.661	-16.691	-0.118

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 : 0.903 / 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	5	THR	0	0.069	0.039	3.182	-9.624	-7.553	0.076	-1.021	-1.127	-0.002
4	A	6	ILE	0	-0.029	-0.014	5.612	3.702	3.702	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.022	0.011	8.040	-1.048	-1.048	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.009	-0.013	9.818	0.207	0.207	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.022	0.033	9.331	-3.675	-3.675	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.009	0.006	8.991	-0.599	-0.599	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.023	0.002	7.588	2.426	2.426	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.039	-0.038	6.377	-4.521	-4.521	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.033	0.015	7.286	3.488	3.488	0.000	0.000	0.000	0.000
12	A	14	MET	0	-0.001	0.023	8.402	-2.749	-2.749	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.100	0.048	10.984	1.692	1.692	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.020	-0.016	13.877	0.245	0.245	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.008	0.009	16.749	0.778	0.778	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.044	-0.001	15.673	0.433	0.433	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.005	0.008	15.277	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.002	0.011	11.453	-0.971	-0.971	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.006	-0.001	6.435	0.190	0.190	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.013	0.007	7.197	0.038	0.038	0.000	0.000	0.000	0.000
21	A	23	TYR	0	-0.032	-0.036	2.503	-11.920	-9.368	3.259	-1.401	-4.410	-0.014
22	A	24	THR	0	0.012	-0.002	2.398	-5.838	-3.293	1.369	-1.528	-2.385	-0.014
23	A	25	LYS	1	0.877	0.943	1.733	-3.291	-7.252	13.088	-5.555	-3.573	-0.064
24	A	26	ALA	0	0.054	0.023	4.467	6.776	6.868	-0.001	-0.032	-0.059	0.000
25	A	27	ALA	0	-0.010	-0.005	6.444	3.479	3.479	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.745	-0.829	8.148	-26.198	-26.198	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.036	-0.017	10.969	1.908	1.908	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.907	0.963	12.863	15.605	15.605	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.899	0.935	11.363	23.419	23.419	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.072	0.035	17.077	0.215	0.215	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.008	0.000	18.906	-0.566	-0.566	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.088	0.059	20.010	-0.253	-0.253	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.025	0.007	22.901	0.215	0.215	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.037	-0.020	18.034	0.216	0.216	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.005	-0.005	21.282	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.712	0.825	23.550	11.488	11.488	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.008	0.009	19.790	0.424	0.424	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.001	0.020	23.314	0.381	0.381	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.015	-0.021	25.483	0.260	0.260	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.036	0.002	27.078	0.405	0.405	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.868	0.935	24.185	12.790	12.790	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.001	0.011	27.907	0.222	0.222	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.001	0.004	30.731	0.334	0.334	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.069	-0.050	29.350	0.266	0.266	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.009	0.003	30.928	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.025	0.001	33.022	0.328	0.328	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.056	0.023	36.378	0.031	0.031	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.017	0.010	39.357	0.042	0.042	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.053	-0.019	35.176	0.086	0.086	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.063	0.024	38.992	0.058	0.058	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.011	-0.006	35.201	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.745	-0.839	39.238	-7.655	-7.655	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.005	0.016	42.552	0.199	0.199	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.938	0.967	42.397	6.583	6.583	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.009	0.000	40.656	0.061	0.061	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.026	0.010	43.845	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.029	0.001	41.175	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.032	0.011	43.531	0.248	0.248	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.884	0.911	43.784	6.755	6.755	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.042	0.017	42.758	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.057	-0.055	39.373	-0.152	-0.152	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.038	0.024	39.000	-0.169	-0.169	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.743	-0.865	40.287	-7.279	-7.279	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.059	-0.048	32.389	0.017	0.017	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.019	-0.009	34.746	-0.218	-0.218	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.021	0.019	36.491	-0.157	-0.157	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.010	0.008	38.449	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.075	-0.047	33.353	-0.184	-0.184	0.000	0.000	0.000	0.000
69	A	71	ASN	0	-0.048	-0.012	33.399	-0.244	-0.244	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.006	0.007	31.693	-0.321	-0.321	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.018	-0.017	29.244	0.173	0.173	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.007	-0.012	31.274	0.156	0.156	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.024	-0.022	33.898	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.020	0.020	35.144	0.321	0.321	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.045	-0.021	37.233	0.236	0.236	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.053	0.030	40.406	0.076	0.076	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.008	-0.007	44.138	0.056	0.056	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.012	0.004	46.205	0.151	0.151	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.753	-0.826	45.430	-6.667	-6.667	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.772	0.883	45.836	6.450	6.450	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.002	0.007	39.821	0.028	0.028	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.002	-0.014	40.508	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.031	0.017	36.571	-0.197	-0.197	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.830	0.872	35.785	7.763	7.763	0.000	0.000	0.000	0.000
85	A	87	GLN	0	0.018	0.017	35.195	-0.206	-0.206	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.028	0.015	35.626	-0.201	-0.201	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.009	0.001	30.936	-0.309	-0.309	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.008	-0.007	30.821	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.042	0.020	31.185	-0.256	-0.256	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.031	-0.017	28.676	-0.204	-0.204	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.055	-0.030	23.997	-0.426	-0.426	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.012	0.000	26.465	-0.384	-0.384	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.024	0.026	27.712	-0.364	-0.364	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.001	0.008	26.519	-0.199	-0.199	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.089	0.046	28.298	0.025	0.025	0.000	0.000	0.000	0.000
96	A	98	CYS	0	0.000	0.024	30.601	-0.237	-0.237	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.729	-0.847	32.299	-8.870	-8.870	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.025	-0.025	33.300	0.196	0.196	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.030	-0.011	31.073	0.065	0.065	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.005	0.012	32.972	0.153	0.153	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.001	-0.011	36.031	0.171	0.171	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.028	-0.020	33.116	0.169	0.169	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.024	0.010	34.207	0.089	0.089	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.761	-0.855	35.985	-7.383	-7.383	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.869	0.954	38.972	7.607	7.607	0.000	0.000	0.000	0.000
106	A	108	TYR	0	0.034	0.009	36.575	0.133	0.133	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.002	0.024	37.647	-0.156	-0.156	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.018	-0.016	38.421	0.249	0.249	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.083	0.022	41.419	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.049	0.020	44.213	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.022	0.012	45.124	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.874	0.927	41.507	7.186	7.186	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.038	0.022	40.401	-0.208	-0.208	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.000	0.010	39.737	-0.213	-0.213	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.800	0.907	39.738	7.157	7.157	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.046	0.012	35.329	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	119	LYS	1	1.009	1.002	35.246	8.058	8.058	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.040	0.002	35.295	-0.212	-0.212	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.009	-0.019	30.911	-0.212	-0.212	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.027	0.012	30.011	-0.269	-0.269	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.030	0.026	30.505	-0.350	-0.350	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.836	0.911	31.453	8.429	8.429	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.047	-0.008	26.886	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.026	0.007	26.616	-0.892	-0.892	0.000	0.000	0.000	0.000
125	A	127	THR	0	0.008	0.011	27.177	-0.230	-0.230	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.037	-0.027	27.311	-0.171	-0.171	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.018	-0.018	22.934	-0.401	-0.401	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.032	0.005	23.609	-0.446	-0.446	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.015	-0.014	25.695	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.097	-0.046	21.603	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.011	0.015	21.504	-0.648	-0.648	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.092	-0.038	17.891	-0.810	-0.810	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.079	0.038	19.011	0.657	0.657	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.070	-0.030	15.401	0.983	0.983	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.011	-0.032	18.301	-0.733	-0.733	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.033	-0.004	20.605	0.659	0.659	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.036	-0.026	22.097	-0.459	-0.459	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.824	-0.907	26.267	-9.963	-9.963	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.027	0.020	27.589	0.310	0.310	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.046	0.000	28.646	-0.326	-0.326	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.778	-0.884	28.260	-10.526	-10.526	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.002	-0.010	25.396	-0.372	-0.372	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.052	-0.021	26.122	-0.369	-0.369	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.037	0.019	27.470	0.343	0.343	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.012	-0.024	27.583	-0.439	-0.439	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.041	0.032	25.094	-0.458	-0.458	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.000	0.002	24.538	-0.519	-0.519	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.008	0.032	23.798	0.370	0.370	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.017	-0.013	19.453	-0.679	-0.679	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.028	-0.014	17.934	0.075	0.075	0.000	0.000	0.000	0.000
151	A	153	THR	0	0.007	-0.007	12.763	-1.016	-1.016	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.015	-0.008	9.590	0.671	0.671	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.859	0.899	9.020	29.448	29.448	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.760	-0.844	11.959	-17.906	-17.906	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.022	0.008	15.168	0.980	0.980	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.011	-0.006	12.074	0.807	0.807	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.906	0.950	13.096	22.777	22.777	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.030	0.018	17.409	1.113	1.113	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.004	-0.004	17.365	0.902	0.902	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.004	-0.018	17.436	0.938	0.938	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.010	0.014	19.359	0.880	0.880	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.039	0.015	22.505	0.597	0.597	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.025	-0.010	20.164	0.772	0.772	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.928	0.976	20.896	14.491	14.491	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.067	0.043	25.606	0.489	0.489	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.050	0.015	27.730	-0.331	-0.331	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.038	0.028	30.013	0.084	0.084	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.057	0.021	22.557	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.897	0.928	24.353	11.448	11.448	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.053	-0.014	26.286	-0.091	-0.091	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.003	0.016	28.016	0.074	0.074	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.017	-0.013	22.949	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.899	0.945	24.137	10.536	10.536	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.064	-0.029	25.646	0.257	0.257	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.936	0.943	25.181	11.294	11.294	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.011	-0.007	28.763	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	179	TYR	0	0.002	0.003	32.362	0.089	0.089	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.044	0.034	35.073	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.012	0.005	38.655	0.097	0.097	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.932	0.949	40.196	7.247	7.247	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.017	-0.017	42.398	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.017	0.018	45.193	0.117	0.117	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.035	0.015	48.620	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.928	0.940	50.331	6.064	6.064	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.059	0.042	52.988	0.041	0.041	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.018	0.019	53.198	0.080	0.080	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.037	0.022	52.924	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.013	-0.016	47.612	-0.122	-0.122	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.894	0.926	45.177	6.799	6.799	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.005	0.005	43.574	-0.138	-0.138	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.038	-0.010	39.667	0.056	0.056	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.834	-0.920	39.468	-7.631	-7.631	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.089	-0.055	35.431	-0.137	-0.137	0.000	0.000	0.000	0.000
194	A	196	TRP	0	0.007	-0.003	32.989	-0.284	-0.284	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.962	0.972	30.264	9.227	9.227	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.018	-0.016	25.019	-0.416	-0.416	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.001	0.019	24.755	-0.348	-0.348	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.025	-0.025	19.737	-0.960	-0.960	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.094	0.053	21.902	0.264	0.264	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.051	0.029	15.573	0.248	0.248	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.081	-0.027	19.461	0.198	0.198	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.064	-0.032	22.343	0.725	0.725	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.019	-0.020	19.283	0.105	0.105	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.011	-0.026	12.027	-0.379	-0.379	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.044	0.023	18.047	0.152	0.152	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.098	0.043	17.879	-0.693	-0.693	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.036	-0.009	18.326	-0.374	-0.374	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.062	-0.030	19.350	0.789	0.789	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.039	0.014	19.977	0.544	0.544	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.048	-0.025	18.191	-0.548	-0.548	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.822	0.897	19.267	13.677	13.677	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.017	0.013	19.214	-0.869	-0.869	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.021	-0.023	19.947	0.509	0.509	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.005	-0.006	20.665	-0.520	-0.520	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.011	0.012	22.656	0.489	0.489	0.000	0.000	0.000	0.000
216	A	218	PRO	0	0.046	0.047	23.235	-0.596	-0.596	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.811	-0.914	22.508	-13.413	-13.413	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.030	-0.024	19.386	-0.723	-0.723	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.873	0.942	18.173	13.547	13.547	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.015	0.023	17.848	0.791	0.791	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.081	0.005	16.058	-1.561	-1.561	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.006	-0.018	14.952	1.202	1.202	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.012	0.019	14.321	-1.539	-1.539	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.029	0.008	9.463	1.331	1.331	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.006	-0.011	14.986	-0.819	-0.819	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.038	0.021	15.194	0.809	0.809	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.033	-0.025	16.700	-0.665	-0.665	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.841	0.916	13.276	17.276	17.276	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.052	0.033	17.437	-0.463	-0.463	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.027	0.023	19.392	-0.120	-0.120	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.842	0.925	11.301	20.665	20.665	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.028	0.006	16.997	0.548	0.548	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.025	0.009	10.594	-0.729	-0.729	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.029	-0.022	13.066	1.249	1.249	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.028	-0.008	10.829	-2.044	-2.044	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.032	-0.004	10.618	2.940	2.940	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.025	-0.008	9.220	-3.304	-3.304	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.004	-0.032	11.635	2.273	2.273	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.046	0.006	12.989	-1.460	-1.460	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.010	-0.018	13.135	-0.499	-0.499	0.000	0.000	0.000	0.000
241	A	243	THR	0	0.049	0.006	14.653	0.958	0.958	0.000	0.000	0.000	0.000
242	A	244	SER	0	0.034	0.014	17.513	1.045	1.045	0.000	0.000	0.000	0.000
243	A	245	ILE	0	0.028	0.008	18.146	-0.920	-0.920	0.000	0.000	0.000	0.000
244	A	246	PRO	0	0.072	0.024	18.848	-0.553	-0.553	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.002	0.030	14.962	-0.735	-0.735	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.963	0.978	13.891	13.867	13.867	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.828	-0.888	14.066	-16.141	-16.141	0.000	0.000	0.000	0.000
248	A	250	SER	0	0.002	0.003	13.309	-0.805	-0.805	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.752	-0.877	9.853	-27.193	-27.193	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.019	0.010	9.487	-2.334	-2.334	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.018	-0.011	10.890	-0.365	-0.365	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.808	0.896	7.021	26.967	26.967	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.015	-0.003	5.810	-1.166	-1.166	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.015	0.001	7.159	-0.159	-0.159	0.000	0.000	0.000	0.000
255	A	257	ASN	0	0.043	0.032	8.816	1.372	1.372	0.000	0.000	0.000	0.000
256	A	258	TYR	0	0.055	0.030	2.757	-7.583	-3.492	4.170	-3.124	-5.137	-0.024
257	A	259	GLY	0	0.032	0.010	5.830	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	260	PHE	0	-0.044	-0.046	8.314	1.392	1.392	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.020	0.025	7.272	1.050	1.050	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.026	0.008	5.570	1.234	1.234	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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