FMO DATABASE

FMODB ID: 2JM5R

Calculation Name: 5HV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HV6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4531898.050312
FMO2-HF: Nuclear repulsion	4410195.235439
FMO2-HF: Total energy	-121702.814873
FMO2-MP2: Total energy	-122057.78192

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.
-41.623	-37.082	5.132	-4.14	-5.531	-0.032

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 : 0.984 / q_NPA : 0.987

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	TYR	0	0.049	0.017	3.827	0.641	1.905	-0.004	-0.493	-0.767	0.002
4	A	5	VAL	0	-0.021	-0.008	6.435	3.527	3.527	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.003	0.007	6.557	-2.067	-2.067	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.920	0.941	10.003	18.285	18.285	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.019	0.005	13.582	-0.454	-0.454	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.066	0.023	15.471	-0.679	-0.679	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.859	-0.910	11.317	-20.567	-20.567	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.079	-0.018	9.706	-1.039	-1.039	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.892	0.929	11.673	20.337	20.337	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.019	0.017	11.999	-0.988	-0.988	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.010	0.000	12.058	-0.432	-0.432	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.036	-0.017	8.841	-1.351	-1.351	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.801	-0.915	9.683	-16.089	-16.089	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.013	-0.012	8.759	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.049	-0.011	2.998	-2.094	-1.634	0.062	-0.165	-0.357	0.001
18	A	19	VAL	0	0.033	-0.014	6.937	-0.905	-0.905	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.062	0.061	9.937	0.984	0.984	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.066	0.043	12.913	0.032	0.032	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.776	0.872	16.347	12.290	12.290	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.056	0.025	13.511	0.252	0.252	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.043	-0.012	12.805	-0.481	-0.481	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.016	-0.013	14.912	0.134	0.134	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.010	0.012	17.003	0.464	0.464	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.042	0.040	15.623	0.211	0.211	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.038	-0.013	16.621	0.322	0.322	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.055	-0.041	19.122	0.630	0.630	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.011	-0.031	18.937	0.362	0.362	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.045	-0.032	17.078	0.245	0.245	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.069	-0.024	21.191	0.380	0.380	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.997	-0.982	21.869	-12.161	-12.161	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.060	0.031	25.865	0.212	0.212	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.114	-0.080	24.946	0.517	0.517	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.067	0.062	25.295	-0.627	-0.627	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.004	0.003	20.360	0.238	0.238	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.024	-0.009	22.793	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.029	0.024	21.059	-0.534	-0.534	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.035	0.002	18.400	0.328	0.328	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.019	-0.005	12.386	-0.635	-0.635	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.015	0.001	10.984	1.255	1.255	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.026	0.018	10.031	-2.061	-2.061	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.007	0.000	4.289	1.010	1.099	-0.001	-0.011	-0.077	0.000
44	A	45	THR	0	-0.029	-0.034	6.328	-1.632	-1.632	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.838	-0.917	2.457	-56.283	-53.668	5.077	-3.467	-4.224	-0.035
46	A	47	ALA	0	0.010	0.008	4.908	-0.035	0.019	-0.001	-0.003	-0.050	0.000
47	A	48	TYR	0	0.002	0.009	8.120	1.721	1.721	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.838	0.900	4.526	34.493	34.552	-0.001	-0.001	-0.056	0.000
49	A	50	ARG	1	0.854	0.934	7.122	31.622	31.622	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.026	-0.040	9.235	0.881	0.881	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.035	-0.003	12.693	1.561	1.561	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.033	-0.008	11.205	1.084	1.084	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.893	-0.968	8.601	-31.526	-31.526	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.015	0.024	13.381	1.281	1.281	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.030	0.014	16.820	0.082	0.082	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.907	-0.945	20.197	-11.698	-11.698	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.040	0.009	16.435	0.568	0.568	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.003	-0.023	16.761	0.519	0.519	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.011	0.015	19.656	0.213	0.213	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.022	-0.009	23.154	0.714	0.714	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.038	0.006	17.828	0.508	0.508	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.016	0.015	22.147	0.233	0.233	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.908	0.962	24.126	10.642	10.642	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.031	-0.002	24.002	0.487	0.487	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.010	-0.009	24.122	0.184	0.184	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.043	-0.006	26.085	0.150	0.150	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.067	-0.015	26.819	0.397	0.397	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.984	0.978	30.614	8.193	8.193	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.071	0.027	32.813	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.022	0.011	33.791	0.136	0.136	0.000	0.000	0.000	0.000
71	A	72	ASH	0	-0.028	-0.004	33.633	0.247	0.247	0.000	0.000	0.000	0.000
72	A	73	MET	0	0.043	0.009	35.091	-0.180	-0.180	0.000	0.000	0.000	0.000
73	A	74	ASH	0	0.013	-0.001	35.238	-0.134	-0.134	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.032	0.032	34.149	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.042	0.010	30.262	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.923	0.979	30.422	7.704	7.704	0.000	0.000	0.000	0.000
77	A	78	GLH	0	0.034	0.028	31.744	-0.129	-0.129	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.026	-0.011	27.684	-0.201	-0.201	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.016	-0.011	26.672	-0.333	-0.333	0.000	0.000	0.000	0.000
80	A	81	GLH	0	-0.008	-0.006	26.731	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.014	-0.004	27.018	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.018	0.013	21.755	-0.251	-0.251	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.870	0.908	23.096	10.858	10.858	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.001	-0.007	23.943	-0.268	-0.268	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.020	0.019	21.597	-0.229	-0.229	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.040	-0.010	18.291	-0.505	-0.505	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.048	-0.031	20.349	-0.235	-0.235	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.014	-0.003	22.927	-0.213	-0.213	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.072	-0.030	17.232	-0.186	-0.186	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.002	0.002	18.000	-0.527	-0.527	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.029	0.012	13.525	-0.878	-0.878	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.028	-0.013	11.399	0.385	0.385	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.047	0.004	12.835	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.795	-0.860	8.575	-26.641	-26.641	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.010	0.005	8.595	-0.993	-0.993	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.049	0.009	10.215	0.532	0.532	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.024	-0.013	11.879	1.827	1.827	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.002	-0.016	6.331	-1.128	-1.128	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.025	0.008	10.671	0.554	0.554	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.763	-0.837	13.264	-16.066	-16.066	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.034	-0.020	12.080	0.726	0.726	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.040	-0.028	10.699	0.696	0.696	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.006	0.009	13.708	0.824	0.824	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.012	-0.027	17.013	1.074	1.074	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.845	-0.885	16.575	-16.088	-16.088	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.081	-0.022	19.178	0.506	0.506	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.042	0.019	21.292	0.439	0.439	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.003	0.007	20.823	0.513	0.513	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.087	-0.093	17.863	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.908	-0.934	23.595	-10.216	-10.216	0.000	0.000	0.000	0.000
111	A	112	MET	0	-0.044	-0.013	25.207	0.540	0.540	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.004	-0.006	25.518	-0.336	-0.336	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.006	-0.002	20.761	-0.243	-0.243	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.018	-0.005	22.739	0.411	0.411	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.023	-0.017	18.270	-0.617	-0.617	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.781	0.851	18.586	11.744	11.744	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.011	0.004	16.969	-0.956	-0.956	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.036	-0.045	13.805	0.961	0.961	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.012	0.000	14.351	-0.767	-0.767	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.003	-0.001	12.032	-0.239	-0.239	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.003	0.010	14.497	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.807	-0.903	17.829	-12.172	-12.172	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.862	-0.923	18.771	-11.140	-11.140	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.020	-0.013	21.593	0.427	0.427	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.049	-0.028	21.489	0.431	0.431	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.007	0.000	24.592	0.216	0.216	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.008	0.012	21.526	0.095	0.095	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.028	-0.035	23.470	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.016	-0.001	26.713	0.128	0.128	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.020	0.001	21.783	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.019	-0.001	22.351	0.059	0.059	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.041	-0.046	15.996	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.071	0.031	19.546	-0.228	-0.228	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.846	-0.861	21.216	-11.447	-11.447	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.007	0.007	21.507	-0.556	-0.556	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.061	-0.041	21.893	0.529	0.529	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.039	-0.004	24.082	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.041	-0.067	26.677	0.050	0.050	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.013	0.019	23.030	0.210	0.210	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.051	0.024	25.334	-0.266	-0.266	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.048	0.023	25.249	0.082	0.082	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.819	0.887	16.739	16.740	16.740	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.885	-0.952	21.240	-13.260	-13.260	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.005	0.013	22.958	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.024	0.000	17.873	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.018	-0.006	16.572	-0.578	-0.578	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.017	0.013	19.048	0.043	0.043	0.000	0.000	0.000	0.000
148	A	149	HIS	0	0.011	-0.016	21.237	0.265	0.265	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.012	0.021	14.550	0.013	0.013	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.036	0.013	17.385	-0.377	-0.377	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.075	-0.026	18.810	0.410	0.410	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.027	-0.002	17.539	0.366	0.366	0.000	0.000	0.000	0.000
153	A	154	TRP	0	0.009	-0.015	11.332	0.292	0.292	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.058	0.039	17.497	0.172	0.172	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.084	-0.053	21.069	0.632	0.632	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.013	0.025	15.924	0.555	0.555	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.018	-0.001	18.009	0.440	0.440	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.042	0.025	23.214	0.508	0.508	0.000	0.000	0.000	0.000
159	A	160	GLH	0	0.010	-0.015	26.426	0.072	0.072	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.979	0.993	28.583	8.771	8.771	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.077	0.051	23.286	0.063	0.063	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.043	-0.013	24.740	-0.151	-0.151	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.013	-0.012	26.120	0.042	0.042	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.026	0.014	24.151	0.021	0.021	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.842	0.892	20.607	12.309	12.309	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.060	-0.025	25.084	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.083	-0.045	28.126	0.277	0.277	0.000	0.000	0.000	0.000
168	A	169	ASN	0	0.001	-0.002	26.344	0.357	0.357	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.024	-0.003	26.009	-0.332	-0.332	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.044	0.039	20.970	-0.309	-0.309	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.811	-0.898	20.175	-13.582	-13.582	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.054	0.020	19.341	-0.920	-0.920	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.845	0.904	17.640	12.612	12.612	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.883	0.940	14.761	13.391	13.391	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.045	0.003	14.214	-0.598	-0.598	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.013	-0.006	9.312	-2.270	-2.270	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.036	-0.021	12.120	0.928	0.928	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.027	0.052	10.001	-0.903	-0.903	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.024	-0.023	11.461	1.310	1.310	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.041	0.020	13.589	-0.872	-0.872	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.037	-0.012	15.281	0.734	0.734	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.011	-0.022	17.583	-0.172	-0.172	0.000	0.000	0.000	0.000
183	A	184	GLN	0	0.015	-0.005	20.532	0.171	0.171	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.084	-0.028	23.451	0.206	0.206	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.038	0.033	26.531	0.185	0.185	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.001	-0.008	29.258	0.105	0.105	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.059	-0.029	31.588	0.127	0.127	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.891	-0.938	34.068	-7.632	-7.632	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.073	-0.056	36.093	0.229	0.229	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.006	-0.017	32.342	-0.374	-0.374	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.000	-0.012	32.681	0.312	0.312	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.037	0.035	31.138	-0.321	-0.321	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.018	-0.005	31.766	0.256	0.256	0.000	0.000	0.000	0.000
194	A	195	PHE	0	0.051	0.038	31.670	-0.286	-0.286	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.041	-0.045	31.286	0.175	0.175	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.041	-0.022	34.155	0.138	0.138	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.812	-0.906	36.332	-6.993	-6.993	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.022	0.007	35.969	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.029	-0.018	37.087	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.027	-0.001	39.880	0.076	0.076	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.050	-0.015	36.382	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.011	0.000	37.570	-0.197	-0.197	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.996	0.990	34.326	7.908	7.908	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.850	0.912	38.108	6.480	6.480	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.036	-0.016	40.528	0.077	0.077	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.018	0.036	35.182	-0.100	-0.100	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.018	-0.015	37.127	0.185	0.185	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.008	-0.014	36.007	-0.222	-0.222	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.811	-0.863	36.411	-7.241	-7.241	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.029	-0.032	36.395	-0.232	-0.232	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.009	-0.013	37.570	0.261	0.261	0.000	0.000	0.000	0.000
212	A	213	PHE	0	0.019	0.000	37.835	-0.107	-0.107	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.028	0.025	36.431	0.021	0.021	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.009	-0.005	30.493	-0.145	-0.145	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.071	0.021	30.995	0.131	0.131	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.793	-0.889	27.072	-9.815	-9.815	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.009	0.002	30.414	0.102	0.102	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.024	-0.006	33.774	0.217	0.217	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.004	-0.001	28.356	0.114	0.114	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.054	-0.037	30.227	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.043	-0.015	32.600	0.149	0.149	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.052	-0.024	34.948	0.211	0.211	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.048	-0.020	37.694	0.178	0.178	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.012	-0.002	39.370	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.015	0.001	39.077	-0.070	-0.070	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.727	-0.810	41.184	-6.495	-6.495	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.007	-0.011	40.627	-0.148	-0.148	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.034	-0.050	40.261	0.194	0.194	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.034	-0.018	41.083	-0.134	-0.134	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.018	-0.016	40.495	0.138	0.138	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.897	0.915	41.622	6.184	6.184	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.773	-0.841	43.130	-6.395	-6.395	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.012	0.003	41.337	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.002	0.009	43.453	0.089	0.089	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.041	0.004	44.280	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.023	-0.006	45.844	0.092	0.092	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.019	-0.018	46.258	0.095	0.095	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.822	0.874	45.588	5.988	5.988	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.024	0.032	45.615	0.156	0.156	0.000	0.000	0.000	0.000
240	A	241	ILE	0	-0.012	-0.007	45.645	-0.149	-0.149	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.032	0.022	44.971	0.127	0.127	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.027	-0.026	46.750	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.791	0.898	42.657	6.576	6.576	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.924	0.944	45.091	5.919	5.919	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.017	-0.010	42.314	0.071	0.071	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.037	0.031	39.466	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.019	0.005	34.688	0.067	0.067	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.017	0.009	35.199	-0.049	-0.049	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.054	0.027	31.473	0.070	0.070	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.000	0.020	33.566	0.122	0.122	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.802	0.882	33.738	8.327	8.327	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.814	-0.891	33.973	-8.232	-8.232	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.039	0.023	31.664	-0.255	-0.255	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.003	0.012	30.884	0.262	0.262	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.012	-0.019	31.538	-0.127	-0.127	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.801	-0.854	34.268	-7.444	-7.444	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.018	-0.010	37.745	-0.148	-0.148	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.804	0.881	39.202	7.640	7.640	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.011	0.002	42.908	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.021	0.026	42.443	0.036	0.036	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.809	-0.877	46.378	-5.835	-5.835	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.903	0.942	49.442	5.610	5.610	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.039	-0.047	51.259	0.025	0.025	0.000	0.000	0.000	0.000
264	A	265	GLN	0	0.030	-0.005	44.302	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.062	-0.027	46.816	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.039	0.021	47.389	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.840	0.937	44.200	6.702	6.702	0.000	0.000	0.000	0.000
268	A	269	GLN	0	0.006	-0.001	45.198	0.033	0.033	0.000	0.000	0.000	0.000
269	A	270	THR	0	-0.029	-0.018	39.589	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.007	0.013	37.426	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	272	THR	0	0.026	-0.010	41.976	0.166	0.166	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.744	-0.863	43.235	-6.398	-6.398	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.007	0.000	43.103	-0.164	-0.164	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.112	0.072	39.561	0.020	0.020	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.011	0.013	38.915	-0.191	-0.191	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.006	-0.005	39.457	-0.143	-0.143	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.022	-0.011	36.443	0.012	0.012	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.024	0.018	33.108	-0.187	-0.187	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.026	0.009	34.702	-0.189	-0.189	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.864	0.921	35.702	7.166	7.166	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.018	0.010	29.755	-0.167	-0.167	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.053	0.016	30.973	-0.270	-0.270	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.780	0.855	31.090	7.757	7.757	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.879	0.942	29.622	9.355	9.355	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.026	0.016	25.652	-0.237	-0.237	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.776	-0.851	27.337	-8.595	-8.595	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.047	-0.026	29.287	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	289	TYR	0	-0.016	0.008	20.126	-0.051	-0.051	0.000	0.000	0.000	0.000
289	A	290	PHE	0	0.023	0.011	21.393	-0.217	-0.217	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.002	0.010	25.733	0.021	0.021	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.804	0.887	27.377	9.727	9.727	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.004	-0.006	29.076	-0.124	-0.124	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.008	-0.003	24.214	-0.173	-0.173	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.816	-0.894	27.776	-9.216	-9.216	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.036	-0.022	26.935	-0.393	-0.393	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.755	-0.837	25.725	-10.146	-10.146	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.037	-0.021	27.413	-0.280	-0.280	0.000	0.000	0.000	0.000
298	A	299	CYS	0	-0.017	-0.009	28.733	0.132	0.132	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.015	-0.007	31.437	-0.075	-0.075	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.056	0.016	32.245	0.111	0.111	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.906	-0.943	33.735	-8.918	-8.918	0.000	0.000	0.000	0.000
302	A	303	GLY	0	-0.027	-0.009	36.568	0.077	0.077	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.053	-0.024	32.042	0.024	0.024	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.033	-0.029	31.862	0.006	0.006	0.000	0.000	0.000	0.000
305	A	306	TYR	0	-0.008	-0.007	26.676	-0.315	-0.315	0.000	0.000	0.000	0.000
306	A	307	ILE	0	-0.021	-0.016	23.992	0.252	0.252	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.010	-0.010	24.197	-0.436	-0.436	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.016	-0.004	21.775	-0.831	-0.831	0.000	0.000	0.000	0.000
309	A	310	SER	0	0.008	0.001	22.453	0.501	0.501	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.803	0.886	22.226	9.806	9.806	0.000	0.000	0.000	0.000
311	A	312	PRO	0	0.040	0.029	22.811	0.347	0.347	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.035	-0.013	26.019	0.032	0.032	0.000	0.000	0.000	0.000
313	A	314	THR	0	0.021	0.022	27.653	0.047	0.047	0.000	0.000	0.000	0.000

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