FMO DATABASE

FMODB ID: G5V91

Calculation Name: 3HHG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HHG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JXW7

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	OptH
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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3800781.180272
FMO2-HF: Nuclear repulsion	3687198.72752
FMO2-HF: Total energy	-113582.452752
FMO2-MP2: Total energy	-113914.186082

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.
-37.892	-34.916	0.61	-1.042	-2.544	0.005

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 : 0.927 / q_NPA : 0.940

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	ASN	0	-0.014	-0.016	3.832	2.389	3.590	-0.008	-0.490	-0.703	0.001
4	A	5	SER	0	0.086	0.036	6.659	0.531	0.531	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.932	-0.955	10.326	-19.395	-19.395	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.870	-0.948	5.929	-32.830	-32.830	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.013	-0.006	9.593	0.976	0.976	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.003	-0.010	11.316	1.431	1.431	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.015	-0.010	13.636	0.976	0.976	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.030	-0.022	13.518	0.693	0.693	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.008	-0.010	14.631	0.746	0.746	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.030	0.030	17.096	1.302	1.302	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.038	-0.017	17.642	0.622	0.622	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.041	-0.003	18.708	0.382	0.382	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.881	-0.935	21.272	-10.636	-10.636	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.076	-0.043	22.468	0.490	0.490	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.006	-0.011	24.867	0.139	0.139	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.011	0.002	25.211	-0.328	-0.328	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.030	0.000	18.065	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.070	-0.044	22.607	-0.234	-0.234	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.982	1.001	25.159	9.884	9.884	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.059	0.052	20.769	0.061	0.061	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.038	-0.029	21.459	-0.231	-0.231	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.979	-0.981	22.412	-10.147	-10.147	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.074	-0.034	23.889	0.601	0.601	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.026	-0.012	18.035	0.015	0.015	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.008	0.024	21.576	-0.196	-0.196	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.012	-0.017	17.649	-0.662	-0.662	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.032	0.024	21.516	0.258	0.258	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.103	0.017	20.495	-0.742	-0.742	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.040	-0.020	20.356	-0.644	-0.644	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.029	-0.016	16.941	-0.794	-0.794	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.101	0.039	15.577	-1.180	-1.180	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.009	-0.003	15.819	-0.762	-0.762	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.920	0.970	12.509	18.229	18.229	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.003	-0.009	10.801	-1.657	-1.657	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.054	0.045	10.605	-1.357	-1.357	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.964	0.982	12.217	18.221	18.221	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.936	0.965	6.721	29.508	29.508	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.034	0.028	7.489	-3.314	-3.314	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.884	-0.969	8.045	-20.530	-20.530	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.976	-0.971	7.498	-36.365	-36.365	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.836	0.907	2.612	63.971	65.746	0.618	-0.552	-1.841	0.004
44	A	45	LEU	0	-0.014	0.007	5.367	-1.959	-1.959	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.039	-0.003	7.955	0.545	0.545	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.036	-0.019	10.341	1.901	1.901	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.039	0.016	12.926	-1.466	-1.466	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.016	0.020	12.224	0.769	0.769	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.014	0.014	16.156	0.988	0.988	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.027	0.011	19.188	-0.261	-0.261	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.940	0.953	21.109	13.713	13.713	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.009	0.013	23.757	0.178	0.178	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.048	-0.008	26.800	0.431	0.431	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.980	0.987	27.877	8.742	8.742	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.004	-0.012	26.903	-0.349	-0.349	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.012	0.001	21.423	0.012	0.012	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.021	0.006	24.034	0.275	0.275	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.034	0.001	20.510	-0.618	-0.618	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.011	0.010	19.590	0.817	0.817	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.941	-0.964	19.789	-12.534	-12.534	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.847	-0.941	15.963	-15.004	-15.004	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.002	-0.020	15.888	-0.749	-0.749	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.001	-0.009	16.966	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.053	-0.024	16.727	0.429	0.429	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.041	0.005	9.041	-0.295	-0.295	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.038	0.045	14.119	-0.564	-0.564	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.997	1.010	16.394	12.512	12.512	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.867	0.940	13.687	14.887	14.887	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.018	-0.007	12.614	0.174	0.174	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.043	0.016	13.628	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.984	0.989	15.786	13.890	13.890	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.028	0.033	10.369	0.115	0.115	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.006	-0.007	13.954	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.056	-0.017	15.873	0.755	0.755	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.899	-0.957	16.288	-13.830	-13.830	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.051	-0.019	12.096	-0.170	-0.170	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.023	0.016	16.910	0.181	0.181	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.025	0.011	20.304	0.417	0.417	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.000	0.003	18.873	0.364	0.364	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.967	-0.986	18.579	-12.824	-12.824	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.061	-0.047	21.878	0.545	0.545	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.979	-0.983	24.006	-10.257	-10.257	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.032	-0.015	22.934	0.308	0.308	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.022	-0.014	25.023	0.357	0.357	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.016	-0.002	27.863	0.327	0.327	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.049	-0.018	28.391	0.276	0.276	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.056	-0.040	28.697	0.314	0.314	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.969	-0.977	31.751	-8.476	-8.476	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.007	0.002	33.914	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.003	0.025	33.054	0.166	0.166	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.027	-0.008	35.661	0.193	0.193	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.054	-0.032	39.237	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.011	-0.015	41.150	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.012	0.038	35.368	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.010	-0.001	39.635	0.039	0.039	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.003	-0.008	37.071	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.843	-0.941	39.525	-6.627	-6.627	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.034	0.013	38.585	-0.229	-0.229	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.065	0.042	39.753	0.208	0.208	0.000	0.000	0.000	0.000
100	A	101	MET	0	0.036	0.013	41.274	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.027	-0.001	41.072	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.005	0.018	34.025	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.005	0.005	38.389	-0.118	-0.118	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.029	-0.020	40.624	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.005	-0.014	39.184	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.020	0.013	33.743	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.029	-0.018	35.345	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.014	-0.010	37.567	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.035	-0.014	37.432	0.045	0.045	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.016	0.019	32.386	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.023	-0.006	36.162	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.011	0.006	38.343	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.951	0.981	30.922	8.715	8.715	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.003	0.002	32.402	-0.108	-0.108	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.056	-0.042	35.133	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.988	-0.999	36.548	-7.505	-7.505	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.883	0.964	27.846	9.406	9.406	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.023	-0.003	28.990	-0.158	-0.158	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.022	0.024	35.739	0.136	0.136	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.018	-0.007	38.794	0.254	0.254	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.021	-0.006	34.907	0.087	0.087	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.915	0.966	39.425	6.451	6.451	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.046	0.015	37.384	0.033	0.033	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.043	-0.024	41.264	0.221	0.221	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.009	0.005	39.485	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.029	-0.001	42.824	0.171	0.171	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.023	-0.003	43.308	-0.115	-0.115	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.048	-0.012	44.602	0.194	0.194	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.929	-0.953	45.120	-6.400	-6.400	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.003	-0.003	43.873	-0.123	-0.123	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.052	0.017	36.929	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.030	0.003	42.269	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.054	0.015	44.371	0.082	0.082	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.011	0.013	36.872	0.013	0.013	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.030	-0.015	40.289	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.909	-0.965	41.951	-6.117	-6.117	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.779	0.900	38.729	7.404	7.404	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.938	0.976	43.275	6.008	6.008	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.025	-0.008	40.125	0.060	0.060	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.927	-0.963	37.570	-7.315	-7.315	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.053	-0.034	32.598	-0.182	-0.182	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.003	0.003	36.426	0.123	0.123	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.022	-0.005	33.626	-0.233	-0.233	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.904	0.944	34.880	7.311	7.311	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.040	0.023	34.203	-0.233	-0.233	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.075	-0.043	34.115	0.178	0.178	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.871	-0.929	32.087	-8.876	-8.876	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.051	-0.002	34.149	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.932	-0.987	32.732	-8.434	-8.434	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.845	-0.923	34.033	-8.131	-8.131	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.078	-0.035	35.875	0.098	0.098	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.050	-0.012	34.423	0.103	0.103	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.102	-0.059	33.396	-0.202	-0.202	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.957	0.976	27.686	9.786	9.786	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.117	0.053	29.327	0.277	0.277	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.828	0.922	23.557	10.478	10.478	0.000	0.000	0.000	0.000
157	A	158	HIS	0	0.000	0.005	24.428	0.046	0.046	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.052	-0.029	25.726	-0.150	-0.150	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.049	0.014	26.614	-0.185	-0.185	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.883	-0.944	26.121	-9.885	-9.885	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.001	-0.001	28.840	0.077	0.077	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.930	0.958	28.663	9.168	9.168	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.014	-0.016	33.951	0.090	0.090	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.906	0.944	34.263	7.771	7.771	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.018	0.032	40.168	0.111	0.111	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.011	-0.002	43.100	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.059	-0.003	45.811	0.105	0.105	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.050	0.048	49.098	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.054	0.023	50.117	0.056	0.056	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.936	-0.975	52.354	-5.172	-5.172	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.020	0.010	53.386	0.074	0.074	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.018	0.007	49.614	0.067	0.067	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.054	-0.017	54.310	0.042	0.042	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.878	0.937	57.057	5.017	5.017	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.042	-0.021	57.085	0.136	0.136	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.027	0.038	56.504	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.018	-0.035	50.933	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.023	0.016	49.899	0.018	0.018	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.008	0.010	49.669	-0.221	-0.221	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.029	-0.018	48.636	-0.123	-0.123	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.017	-0.023	45.496	0.056	0.056	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.791	-0.910	48.462	-6.075	-6.075	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.942	-0.977	51.806	-5.491	-5.491	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.014	0.003	47.722	0.082	0.082	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.080	-0.029	52.407	0.059	0.059	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.033	-0.002	55.247	0.097	0.097	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.040	-0.028	53.847	0.048	0.048	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.012	0.000	55.931	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	190	CYS	0	-0.004	0.006	51.373	-0.122	-0.122	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.034	-0.021	51.186	0.070	0.070	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.031	0.005	49.343	-0.131	-0.131	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.005	-0.014	44.572	0.068	0.068	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.009	-0.008	49.957	0.037	0.037	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.958	-0.978	47.115	-6.137	-6.137	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.017	-0.001	49.875	-0.069	-0.069	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.071	-0.034	49.792	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.017	0.017	45.280	-0.054	-0.054	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.046	0.022	42.486	-0.154	-0.154	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.031	-0.002	44.898	-0.112	-0.112	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.023	-0.023	43.739	0.177	0.177	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.037	0.021	43.273	-0.166	-0.166	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.023	0.003	38.367	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.028	0.018	39.918	-0.145	-0.145	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.025	-0.002	38.541	0.113	0.113	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.798	-0.907	42.832	-6.355	-6.355	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.026	-0.012	44.970	-0.134	-0.134	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.113	-0.050	46.171	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.037	0.032	42.585	-0.121	-0.121	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.086	-0.047	41.828	-0.269	-0.269	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.024	-0.020	40.681	0.060	0.060	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.056	0.046	43.349	0.117	0.117	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.912	0.964	46.513	5.936	5.936	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.035	0.017	48.597	0.082	0.082	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.043	-0.036	51.255	0.016	0.016	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.047	-0.002	52.357	0.058	0.058	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.005	0.009	54.728	0.049	0.049	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.010	-0.005	55.357	0.077	0.077	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.018	-0.025	53.157	-0.078	-0.078	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.005	0.020	50.789	0.074	0.074	0.000	0.000	0.000	0.000
220	A	221	SER	0	0.001	-0.003	50.686	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.050	0.021	47.011	-0.119	-0.119	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.110	0.041	44.202	0.055	0.055	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.803	-0.897	44.625	-6.409	-6.409	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.004	-0.009	46.571	0.075	0.075	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.022	-0.006	47.032	0.085	0.085	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.864	0.932	43.964	6.453	6.453	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.015	-0.004	47.537	0.047	0.047	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.001	-0.006	50.712	0.094	0.094	0.000	0.000	0.000	0.000
229	A	230	CYS	0	-0.049	-0.011	47.537	0.074	0.074	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.013	0.003	47.425	0.057	0.057	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.069	-0.022	51.063	0.073	0.073	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.030	-0.010	53.578	0.097	0.097	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.074	-0.037	54.571	0.110	0.110	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.006	-0.017	53.786	0.075	0.075	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.025	0.010	48.319	-0.064	-0.064	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.012	0.011	45.976	0.046	0.046	0.000	0.000	0.000	0.000
237	A	238	CYS	0	0.003	0.000	42.469	-0.128	-0.128	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.023	0.006	42.021	0.012	0.012	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.027	-0.025	36.627	-0.124	-0.124	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.826	-0.919	33.279	-8.176	-8.176	0.000	0.000	0.000	0.000
241	A	242	PHE	0	0.043	0.009	34.755	0.123	0.123	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.068	-0.023	36.668	0.114	0.114	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.010	-0.004	39.924	0.153	0.153	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.816	-0.911	35.449	-7.769	-7.769	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.033	-0.019	38.813	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.779	-0.901	40.403	-6.463	-6.463	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.077	-0.035	40.550	0.134	0.134	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.034	-0.009	39.922	0.052	0.052	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.978	-0.991	41.847	-6.287	-6.287	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.013	0.011	45.021	0.138	0.138	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.902	0.943	46.727	6.104	6.104	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.005	-0.018	44.857	0.107	0.107	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.008	-0.005	45.698	-0.089	-0.089	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.002	-0.014	41.696	0.022	0.022	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.007	-0.001	43.773	0.111	0.111	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.014	0.009	43.892	-0.123	-0.123	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.006	0.003	39.833	-0.116	-0.116	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.944	-0.970	39.299	-7.221	-7.221	0.000	0.000	0.000	0.000
259	A	260	GLN	0	0.028	0.021	39.694	-0.219	-0.219	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.074	-0.044	37.978	0.021	0.021	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.052	-0.034	35.670	-0.206	-0.206	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.820	-0.913	31.802	-8.623	-8.623	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.852	0.925	31.509	8.146	8.146	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.014	-0.008	28.895	0.157	0.157	0.000	0.000	0.000	0.000
265	A	266	HIS	1	0.819	0.923	31.451	8.067	8.067	0.000	0.000	0.000	0.000
266	A	267	PRO	0	0.080	0.056	28.821	0.026	0.026	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.019	-0.013	30.040	0.384	0.384	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.011	-0.028	29.355	-0.578	-0.578	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.010	0.025	30.401	0.325	0.325	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.013	0.007	31.090	-0.257	-0.257	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.004	-0.022	27.608	0.193	0.193	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.037	0.029	33.443	-0.161	-0.161	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.030	-0.004	30.676	-0.179	-0.179	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.881	-0.937	31.685	-8.043	-8.043	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.966	0.983	34.308	7.436	7.436	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.018	0.006	28.953	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.049	-0.019	29.990	-0.260	-0.260	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.029	-0.003	31.538	0.058	0.058	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.090	0.051	29.264	-0.126	-0.126	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.908	0.942	31.484	7.302	7.302	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.021	-0.019	31.980	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.896	0.942	26.024	9.886	9.886	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.082	0.045	28.349	-0.168	-0.168	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.012	-0.007	29.624	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.045	-0.026	28.001	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.864	-0.940	25.064	-10.762	-10.762	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.013	0.006	25.963	-0.104	-0.104	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.002	-0.010	28.522	0.037	0.037	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.052	-0.032	22.736	-0.042	-0.042	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.937	-0.950	24.161	-10.573	-10.573	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.896	-0.957	25.208	-9.065	-9.065	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.071	-0.040	27.949	0.166	0.166	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.012	0.005	22.761	-0.277	-0.277	0.000	0.000	0.000	0.000

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