FMO DATABASE

FMODB ID: MVRQZ

Calculation Name: 1HYN-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HYN

Chain ID: P

ChEMBL ID:

UniProt ID: P02730

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	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	-4278156.000465
FMO2-HF: Nuclear repulsion	4163996.587925
FMO2-HF: Total energy	-114159.41254
FMO2-MP2: Total energy	-114496.999994

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(P:56:LYS)

Summations of interaction energy for fragment #1(P:56: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.
-212.04	-196.469	3.887	-7.625	-11.832	-0.044

Interaction energy analysis for fragmet #1(P:56:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.929

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	P	58	TYR	0	0.017	-0.003	3.833	-6.174	-3.036	-0.023	-1.769	-1.346	-0.003
4	P	59	VAL	0	-0.027	-0.006	6.329	3.058	3.058	0.000	0.000	0.000	0.000
5	P	60	GLU	-1	-0.684	-0.806	9.031	-20.026	-20.026	0.000	0.000	0.000	0.000
6	P	61	LEU	0	-0.025	-0.011	12.349	0.798	0.798	0.000	0.000	0.000	0.000
7	P	62	GLN	0	-0.029	-0.020	15.349	0.985	0.985	0.000	0.000	0.000	0.000
8	P	63	GLU	-1	-0.838	-0.931	18.839	-13.537	-13.537	0.000	0.000	0.000	0.000
9	P	64	LEU	0	-0.029	-0.004	22.260	0.130	0.130	0.000	0.000	0.000	0.000
10	P	65	VAL	0	-0.056	-0.027	25.073	0.106	0.106	0.000	0.000	0.000	0.000
11	P	66	MET	0	0.028	0.000	27.569	0.324	0.324	0.000	0.000	0.000	0.000
12	P	67	ASP	-1	-0.788	-0.921	29.813	-10.005	-10.005	0.000	0.000	0.000	0.000
13	P	68	GLU	-1	-0.954	-0.979	30.989	-9.917	-9.917	0.000	0.000	0.000	0.000
14	P	69	LYS	1	0.939	0.992	32.971	9.483	9.483	0.000	0.000	0.000	0.000
15	P	70	ASN	0	-0.037	-0.036	33.218	0.349	0.349	0.000	0.000	0.000	0.000
16	P	71	GLN	0	0.027	0.029	34.780	0.213	0.213	0.000	0.000	0.000	0.000
17	P	72	GLU	-1	-0.954	-0.958	32.226	-9.317	-9.317	0.000	0.000	0.000	0.000
18	P	73	LEU	0	-0.040	-0.034	30.403	-0.149	-0.149	0.000	0.000	0.000	0.000
19	P	74	ARG	1	0.844	0.926	26.458	10.817	10.817	0.000	0.000	0.000	0.000
20	P	75	TRP	0	-0.031	-0.039	22.442	-0.173	-0.173	0.000	0.000	0.000	0.000
21	P	76	MET	0	-0.033	0.011	20.766	0.193	0.193	0.000	0.000	0.000	0.000
22	P	77	GLU	-1	-0.834	-0.936	14.529	-19.427	-19.427	0.000	0.000	0.000	0.000
23	P	78	ALA	0	0.005	-0.003	17.594	0.296	0.296	0.000	0.000	0.000	0.000
24	P	79	ALA	0	-0.024	-0.027	13.944	-0.161	-0.161	0.000	0.000	0.000	0.000
25	P	80	ARG	1	0.850	0.947	10.330	24.907	24.907	0.000	0.000	0.000	0.000
26	P	81	TRP	0	0.015	-0.008	6.864	-0.326	-0.326	0.000	0.000	0.000	0.000
27	P	82	VAL	0	0.081	0.031	2.842	-1.931	-1.112	0.241	-0.239	-0.821	-0.002
28	P	83	GLN	0	-0.145	-0.049	2.286	-13.739	-10.167	1.596	-1.699	-3.469	-0.015
29	P	84	LEU	0	-0.059	-0.038	4.133	5.580	5.886	0.001	-0.067	-0.240	0.000
30	P	85	GLU	-1	-0.724	-0.870	6.247	-22.547	-22.547	0.000	0.000	0.000	0.000
31	P	86	GLU	-1	-0.793	-0.909	9.682	-28.805	-28.805	0.000	0.000	0.000	0.000
32	P	87	ASN	0	0.029	-0.005	11.995	-0.146	-0.146	0.000	0.000	0.000	0.000
33	P	88	LEU	0	0.009	0.016	15.760	0.090	0.090	0.000	0.000	0.000	0.000
34	P	89	GLY	0	0.021	-0.009	18.184	0.571	0.571	0.000	0.000	0.000	0.000
35	P	90	GLU	-1	-0.887	-0.967	21.077	-12.914	-12.914	0.000	0.000	0.000	0.000
36	P	91	ASN	0	-0.007	-0.025	23.372	0.181	0.181	0.000	0.000	0.000	0.000
37	P	92	GLY	0	0.033	0.027	21.881	0.088	0.088	0.000	0.000	0.000	0.000
38	P	93	ALA	0	0.026	0.030	19.907	-0.544	-0.544	0.000	0.000	0.000	0.000
39	P	94	TRP	0	-0.008	0.000	14.422	-0.349	-0.349	0.000	0.000	0.000	0.000
40	P	95	GLY	0	0.026	0.027	15.777	0.305	0.305	0.000	0.000	0.000	0.000
41	P	96	ARG	1	0.898	0.952	12.903	19.337	19.337	0.000	0.000	0.000	0.000
42	P	97	PRO	0	0.013	-0.002	7.772	0.311	0.311	0.000	0.000	0.000	0.000
43	P	98	HIS	1	0.782	0.890	9.585	24.272	24.272	0.000	0.000	0.000	0.000
44	P	99	LEU	0	0.030	0.003	8.592	-2.252	-2.252	0.000	0.000	0.000	0.000
45	P	100	SER	0	-0.002	0.013	10.385	0.956	0.956	0.000	0.000	0.000	0.000
46	P	101	HIS	0	-0.041	0.011	12.362	0.547	0.547	0.000	0.000	0.000	0.000
47	P	102	LEU	0	0.059	0.024	14.668	0.057	0.057	0.000	0.000	0.000	0.000
48	P	103	THR	0	0.038	0.037	18.318	0.557	0.557	0.000	0.000	0.000	0.000
49	P	104	PHE	0	0.030	0.001	21.520	-0.093	-0.093	0.000	0.000	0.000	0.000
50	P	105	TRP	0	0.039	-0.007	23.577	0.026	0.026	0.000	0.000	0.000	0.000
51	P	106	SER	0	0.019	0.012	20.163	0.013	0.013	0.000	0.000	0.000	0.000
52	P	107	LEU	0	0.061	0.032	17.044	-0.109	-0.109	0.000	0.000	0.000	0.000
53	P	108	LEU	0	-0.059	-0.011	20.836	0.327	0.327	0.000	0.000	0.000	0.000
54	P	109	GLU	-1	-0.884	-0.965	23.753	-10.566	-10.566	0.000	0.000	0.000	0.000
55	P	110	LEU	0	0.041	0.028	16.601	0.249	0.249	0.000	0.000	0.000	0.000
56	P	111	ARG	1	0.974	0.990	21.272	11.334	11.334	0.000	0.000	0.000	0.000
57	P	112	ARG	1	0.850	0.928	22.521	10.473	10.473	0.000	0.000	0.000	0.000
58	P	113	VAL	0	-0.001	-0.007	22.492	0.263	0.263	0.000	0.000	0.000	0.000
59	P	114	PHE	0	0.035	0.017	16.646	0.111	0.111	0.000	0.000	0.000	0.000
60	P	115	THR	0	-0.038	-0.030	22.432	0.184	0.184	0.000	0.000	0.000	0.000
61	P	116	LYS	1	0.850	0.923	25.089	9.931	9.931	0.000	0.000	0.000	0.000
62	P	117	GLY	0	0.009	0.018	23.675	0.167	0.167	0.000	0.000	0.000	0.000
63	P	118	THR	0	-0.001	0.010	24.639	0.246	0.246	0.000	0.000	0.000	0.000
64	P	119	VAL	0	-0.052	-0.038	20.844	-0.458	-0.458	0.000	0.000	0.000	0.000
65	P	120	LEU	0	-0.030	-0.006	21.871	0.482	0.482	0.000	0.000	0.000	0.000
66	P	121	LEU	0	-0.008	-0.013	18.686	-0.518	-0.518	0.000	0.000	0.000	0.000
67	P	122	ASP	-1	-0.822	-0.896	18.950	-12.549	-12.549	0.000	0.000	0.000	0.000
68	P	123	LEU	0	0.005	0.001	20.676	0.576	0.576	0.000	0.000	0.000	0.000
69	P	124	GLN	0	-0.037	-0.023	21.681	-0.332	-0.332	0.000	0.000	0.000	0.000
70	P	125	GLU	-1	-0.899	-0.949	22.638	-10.074	-10.074	0.000	0.000	0.000	0.000
71	P	126	THR	0	0.009	-0.004	21.354	-0.374	-0.374	0.000	0.000	0.000	0.000
72	P	127	SER	0	0.040	0.020	22.396	-0.073	-0.073	0.000	0.000	0.000	0.000
73	P	128	LEU	0	0.069	0.031	21.025	-0.045	-0.045	0.000	0.000	0.000	0.000
74	P	129	ALA	0	0.036	0.013	23.707	0.189	0.189	0.000	0.000	0.000	0.000
75	P	130	GLY	0	0.026	0.037	26.646	0.315	0.315	0.000	0.000	0.000	0.000
76	P	131	VAL	0	0.028	0.004	21.468	0.179	0.179	0.000	0.000	0.000	0.000
77	P	132	ALA	0	-0.005	-0.001	24.592	0.225	0.225	0.000	0.000	0.000	0.000
78	P	133	ASN	0	-0.036	-0.042	26.558	0.515	0.515	0.000	0.000	0.000	0.000
79	P	134	GLN	0	0.058	0.032	26.530	0.465	0.465	0.000	0.000	0.000	0.000
80	P	135	LEU	0	-0.042	-0.031	23.366	0.106	0.106	0.000	0.000	0.000	0.000
81	P	136	LEU	0	-0.029	-0.017	26.541	0.165	0.165	0.000	0.000	0.000	0.000
82	P	137	ASP	-1	-0.847	-0.924	29.795	-8.518	-8.518	0.000	0.000	0.000	0.000
83	P	138	ARG	1	0.828	0.914	27.463	9.745	9.745	0.000	0.000	0.000	0.000
84	P	139	PHE	0	0.018	-0.008	25.091	0.077	0.077	0.000	0.000	0.000	0.000
85	P	140	ILE	0	-0.002	0.001	30.130	0.178	0.178	0.000	0.000	0.000	0.000
86	P	141	PHE	0	-0.059	-0.016	32.124	0.187	0.187	0.000	0.000	0.000	0.000
87	P	142	GLU	-1	-0.879	-0.934	28.627	-9.836	-9.836	0.000	0.000	0.000	0.000
88	P	143	ASP	-1	-0.940	-0.967	32.746	-7.919	-7.919	0.000	0.000	0.000	0.000
89	P	144	GLN	0	-0.106	-0.039	27.287	0.190	0.190	0.000	0.000	0.000	0.000
90	P	145	ILE	0	-0.053	-0.028	30.736	-0.096	-0.096	0.000	0.000	0.000	0.000
91	P	146	ARG	1	0.929	0.970	33.537	7.873	7.873	0.000	0.000	0.000	0.000
92	P	147	PRO	0	0.009	-0.019	36.334	-0.139	-0.139	0.000	0.000	0.000	0.000
93	P	148	GLN	0	-0.002	-0.007	38.136	-0.037	-0.037	0.000	0.000	0.000	0.000
94	P	149	ASP	-1	-0.813	-0.894	34.624	-8.253	-8.253	0.000	0.000	0.000	0.000
95	P	150	ARG	1	0.860	0.937	32.838	8.537	8.537	0.000	0.000	0.000	0.000
96	P	151	GLU	-1	-0.951	-0.979	33.847	-7.818	-7.818	0.000	0.000	0.000	0.000
97	P	152	GLU	-1	-0.849	-0.940	35.112	-8.140	-8.140	0.000	0.000	0.000	0.000
98	P	153	LEU	0	0.011	0.000	29.725	-0.275	-0.275	0.000	0.000	0.000	0.000
99	P	154	LEU	0	-0.031	-0.014	29.493	-0.384	-0.384	0.000	0.000	0.000	0.000
100	P	155	ARG	1	0.909	0.959	30.122	8.035	8.035	0.000	0.000	0.000	0.000
101	P	156	ALA	0	0.019	0.014	29.723	-0.158	-0.158	0.000	0.000	0.000	0.000
102	P	157	LEU	0	0.016	0.014	24.619	-0.399	-0.399	0.000	0.000	0.000	0.000
103	P	158	LEU	0	-0.075	-0.027	25.727	-0.461	-0.461	0.000	0.000	0.000	0.000
104	P	159	LEU	0	-0.029	0.024	27.647	0.128	0.128	0.000	0.000	0.000	0.000
105	P	160	LYS	1	0.973	0.978	26.594	9.815	9.815	0.000	0.000	0.000	0.000
106	P	161	HIS	1	0.800	0.884	20.948	13.085	13.085	0.000	0.000	0.000	0.000
107	P	162	SER	0	-0.006	0.016	22.088	-0.117	-0.117	0.000	0.000	0.000	0.000
108	P	163	HIS	1	0.905	0.951	17.738	15.504	15.504	0.000	0.000	0.000	0.000
109	P	164	ALA	0	0.029	0.006	18.944	0.686	0.686	0.000	0.000	0.000	0.000
110	P	165	GLY	0	0.049	0.026	20.816	0.502	0.502	0.000	0.000	0.000	0.000
111	P	166	GLU	-1	-0.870	-0.941	23.226	-12.089	-12.089	0.000	0.000	0.000	0.000
112	P	167	LEU	0	-0.027	0.007	23.551	0.602	0.602	0.000	0.000	0.000	0.000
113	P	168	GLU	-1	-0.879	-0.951	24.047	-12.989	-12.989	0.000	0.000	0.000	0.000
114	P	169	ALA	0	-0.061	-0.024	27.388	0.498	0.498	0.000	0.000	0.000	0.000
115	P	170	LEU	0	-0.090	-0.058	27.184	0.472	0.472	0.000	0.000	0.000	0.000
116	P	171	GLY	0	-0.069	-0.024	30.213	0.362	0.362	0.000	0.000	0.000	0.000
117	P	172	GLY	0	0.088	0.046	27.663	0.175	0.175	0.000	0.000	0.000	0.000
118	P	173	VAL	0	-0.067	-0.039	25.221	0.241	0.241	0.000	0.000	0.000	0.000
119	P	174	LYS	1	0.883	0.938	28.413	9.155	9.155	0.000	0.000	0.000	0.000
120	P	175	PRO	0	-0.004	0.016	28.351	-0.159	-0.159	0.000	0.000	0.000	0.000
121	P	176	ALA	0	-0.022	-0.027	29.191	0.403	0.403	0.000	0.000	0.000	0.000
122	P	177	VAL	0	-0.046	-0.017	30.109	-0.352	-0.352	0.000	0.000	0.000	0.000
123	P	178	LEU	0	0.010	0.008	31.084	0.230	0.230	0.000	0.000	0.000	0.000
124	P	179	THR	0	0.037	0.005	33.318	0.165	0.165	0.000	0.000	0.000	0.000
125	P	180	ARG	1	0.921	0.937	36.888	7.372	7.372	0.000	0.000	0.000	0.000
126	P	181	SER	0	0.003	0.011	39.259	0.080	0.080	0.000	0.000	0.000	0.000
127	P	182	GLY	0	-0.026	-0.005	36.009	0.049	0.049	0.000	0.000	0.000	0.000
128	P	183	ASP	-1	-0.948	-0.964	35.793	-8.013	-8.013	0.000	0.000	0.000	0.000
129	P	184	PRO	0	-0.010	0.011	33.676	-0.081	-0.081	0.000	0.000	0.000	0.000
130	P	185	SER	0	-0.008	-0.010	34.801	0.291	0.291	0.000	0.000	0.000	0.000
131	P	186	GLN	0	0.001	-0.010	34.543	-0.079	-0.079	0.000	0.000	0.000	0.000
132	P	187	PRO	0	-0.018	0.010	31.643	0.184	0.184	0.000	0.000	0.000	0.000
133	P	188	LEU	0	-0.016	-0.019	34.532	0.149	0.149	0.000	0.000	0.000	0.000
134	P	189	LEU	0	-0.056	-0.025	34.116	0.141	0.141	0.000	0.000	0.000	0.000
135	P	190	PRO	0	-0.028	-0.033	34.357	-0.176	-0.176	0.000	0.000	0.000	0.000
136	P	191	GLN	0	0.019	0.026	30.654	-0.377	-0.377	0.000	0.000	0.000	0.000
137	P	192	HIS	0	-0.059	-0.045	28.223	0.377	0.377	0.000	0.000	0.000	0.000
138	P	193	SER	0	0.070	0.054	25.403	-0.176	-0.176	0.000	0.000	0.000	0.000
139	P	194	SER	0	0.059	0.034	21.108	0.301	0.301	0.000	0.000	0.000	0.000
140	P	195	LEU	0	0.055	0.017	20.993	-0.023	-0.023	0.000	0.000	0.000	0.000
141	P	196	GLU	-1	-0.849	-0.934	16.780	-16.446	-16.446	0.000	0.000	0.000	0.000
142	P	197	THR	0	0.015	0.016	18.885	-0.731	-0.731	0.000	0.000	0.000	0.000
143	P	198	GLN	0	-0.075	-0.055	21.073	0.099	0.099	0.000	0.000	0.000	0.000
144	P	199	LEU	0	-0.027	-0.007	19.208	0.165	0.165	0.000	0.000	0.000	0.000
145	P	200	PHE	0	-0.078	-0.046	15.277	-0.715	-0.715	0.000	0.000	0.000	0.000
146	P	201	CYS	0	-0.095	-0.025	17.914	-0.822	-0.822	0.000	0.000	0.000	0.000
147	P	202	GLU	-1	-0.922	-0.948	20.293	-12.508	-12.508	0.000	0.000	0.000	0.000
148	P	203	GLN	0	-0.049	-0.019	18.219	0.078	0.078	0.000	0.000	0.000	0.000
149	P	204	GLY	0	-0.062	-0.009	21.062	0.698	0.698	0.000	0.000	0.000	0.000
150	P	205	ASP	-1	-0.920	-0.969	20.244	-13.736	-13.736	0.000	0.000	0.000	0.000
151	P	206	GLY	0	-0.020	0.001	17.305	0.027	0.027	0.000	0.000	0.000	0.000
152	P	207	GLY	0	-0.002	-0.007	18.285	0.355	0.355	0.000	0.000	0.000	0.000
153	P	208	THR	0	-0.058	-0.024	16.887	0.705	0.705	0.000	0.000	0.000	0.000
154	P	209	GLU	-1	-0.906	-0.966	14.742	-20.129	-20.129	0.000	0.000	0.000	0.000
155	P	210	GLY	0	0.043	0.024	17.273	-0.852	-0.852	0.000	0.000	0.000	0.000
156	P	211	HIS	0	0.060	0.024	15.980	-0.685	-0.685	0.000	0.000	0.000	0.000
157	P	212	SER	0	-0.014	-0.010	12.923	-1.140	-1.140	0.000	0.000	0.000	0.000
158	P	213	PRO	0	-0.038	-0.016	11.282	-2.612	-2.612	0.000	0.000	0.000	0.000
159	P	214	SER	0	0.039	0.010	10.900	-1.919	-1.919	0.000	0.000	0.000	0.000
160	P	215	GLY	0	0.024	0.017	9.483	-1.115	-1.115	0.000	0.000	0.000	0.000
161	P	216	ILE	0	-0.091	-0.041	4.751	-7.664	-7.584	-0.001	-0.002	-0.076	0.000
162	P	217	LEU	0	0.040	0.011	6.023	-7.081	-7.081	0.000	0.000	0.000	0.000
163	P	218	GLU	-1	-0.944	-0.953	7.354	-28.038	-28.038	0.000	0.000	0.000	0.000
164	P	219	LYS	1	0.760	0.873	2.358	46.063	47.798	0.603	-0.778	-1.559	-0.011
165	P	220	ILE	0	0.015	0.014	3.014	-14.286	-11.856	0.137	-1.341	-1.227	-0.013
166	P	221	PRO	0	-0.085	-0.046	2.397	1.837	3.437	1.269	-0.894	-1.976	-0.005
167	P	222	PRO	0	0.001	-0.017	5.314	1.640	1.700	-0.001	-0.005	-0.053	0.000
168	P	223	ASP	-1	-0.889	-0.917	7.727	-19.075	-19.075	0.000	0.000	0.000	0.000
169	P	224	SER	0	-0.098	-0.038	5.140	-1.314	-1.314	0.000	0.000	0.000	0.000
170	P	225	GLU	-1	-0.711	-0.841	6.910	-17.967	-17.967	0.000	0.000	0.000	0.000
171	P	226	ALA	0	0.010	-0.004	7.766	-3.086	-3.086	0.000	0.000	0.000	0.000
172	P	227	THR	0	-0.043	-0.027	9.993	1.990	1.990	0.000	0.000	0.000	0.000
173	P	228	LEU	0	0.038	0.025	11.800	-0.792	-0.792	0.000	0.000	0.000	0.000
174	P	229	VAL	0	-0.019	-0.009	13.505	0.647	0.647	0.000	0.000	0.000	0.000
175	P	230	LEU	0	-0.035	-0.012	16.230	0.045	0.045	0.000	0.000	0.000	0.000
176	P	231	VAL	0	0.027	0.010	19.605	0.296	0.296	0.000	0.000	0.000	0.000
177	P	232	GLY	0	0.028	0.006	22.025	0.073	0.073	0.000	0.000	0.000	0.000
178	P	233	ARG	1	0.884	0.954	24.785	11.677	11.677	0.000	0.000	0.000	0.000
179	P	234	ALA	0	0.029	0.010	29.086	0.103	0.103	0.000	0.000	0.000	0.000
180	P	235	ASP	-1	-0.846	-0.940	32.298	-8.212	-8.212	0.000	0.000	0.000	0.000
181	P	236	PHE	0	-0.063	-0.027	33.770	0.186	0.186	0.000	0.000	0.000	0.000
182	P	237	LEU	0	-0.030	0.003	30.227	0.125	0.125	0.000	0.000	0.000	0.000
183	P	238	GLU	-1	-0.913	-0.977	34.362	-7.822	-7.822	0.000	0.000	0.000	0.000
184	P	239	GLN	0	-0.024	-0.023	31.121	-0.181	-0.181	0.000	0.000	0.000	0.000
185	P	240	PRO	0	-0.013	-0.009	27.045	-0.050	-0.050	0.000	0.000	0.000	0.000
186	P	241	VAL	0	-0.003	0.019	26.418	0.088	0.088	0.000	0.000	0.000	0.000
187	P	242	LEU	0	-0.005	-0.009	19.299	-0.368	-0.368	0.000	0.000	0.000	0.000
188	P	243	GLY	0	-0.008	-0.002	22.142	0.407	0.407	0.000	0.000	0.000	0.000
189	P	244	PHE	0	-0.014	-0.010	14.295	-0.523	-0.523	0.000	0.000	0.000	0.000
190	P	245	VAL	0	0.010	0.000	18.203	0.673	0.673	0.000	0.000	0.000	0.000
191	P	246	ARG	1	0.781	0.885	14.870	13.265	13.265	0.000	0.000	0.000	0.000
192	P	247	LEU	0	-0.035	-0.009	16.720	0.737	0.737	0.000	0.000	0.000	0.000
193	P	248	GLN	0	-0.012	-0.006	17.310	-0.024	-0.024	0.000	0.000	0.000	0.000
194	P	249	GLU	-1	-0.961	-0.985	17.393	-13.800	-13.800	0.000	0.000	0.000	0.000
195	P	250	ALA	0	-0.036	-0.005	13.547	0.123	0.123	0.000	0.000	0.000	0.000
196	P	251	ALA	0	0.008	0.000	15.508	0.622	0.622	0.000	0.000	0.000	0.000
197	P	252	GLU	-1	-0.907	-0.941	16.667	-16.912	-16.912	0.000	0.000	0.000	0.000
198	P	253	LEU	0	-0.049	-0.029	17.384	1.028	1.028	0.000	0.000	0.000	0.000
199	P	254	GLU	-1	-0.926	-0.961	18.550	-12.616	-12.616	0.000	0.000	0.000	0.000
200	P	255	ALA	0	-0.035	-0.024	19.471	0.091	0.091	0.000	0.000	0.000	0.000
201	P	256	VAL	0	-0.028	-0.013	13.267	-0.141	-0.141	0.000	0.000	0.000	0.000
202	P	257	GLU	-1	-0.874	-0.929	14.079	-21.427	-21.427	0.000	0.000	0.000	0.000
203	P	258	LEU	0	-0.022	-0.016	10.798	0.307	0.307	0.000	0.000	0.000	0.000
204	P	259	PRO	0	-0.018	-0.001	14.240	-0.145	-0.145	0.000	0.000	0.000	0.000
205	P	260	VAL	0	-0.007	0.009	8.736	-0.443	-0.443	0.000	0.000	0.000	0.000
206	P	261	PRO	0	0.015	-0.006	11.908	0.813	0.813	0.000	0.000	0.000	0.000
207	P	262	ILE	0	0.001	0.004	12.155	-1.449	-1.449	0.000	0.000	0.000	0.000
208	P	263	ARG	1	0.793	0.894	11.462	17.900	17.900	0.000	0.000	0.000	0.000
209	P	264	PHE	0	-0.015	-0.024	10.147	1.312	1.312	0.000	0.000	0.000	0.000
210	P	265	LEU	0	0.000	-0.001	14.277	-0.436	-0.436	0.000	0.000	0.000	0.000
211	P	266	PHE	0	-0.007	0.006	13.299	0.490	0.490	0.000	0.000	0.000	0.000
212	P	267	VAL	0	-0.006	-0.002	17.685	-0.170	-0.170	0.000	0.000	0.000	0.000
213	P	268	LEU	0	-0.017	-0.011	18.572	0.317	0.317	0.000	0.000	0.000	0.000
214	P	269	LEU	0	0.026	0.010	22.687	-0.009	-0.009	0.000	0.000	0.000	0.000
215	P	270	GLY	0	0.058	0.018	26.373	0.050	0.050	0.000	0.000	0.000	0.000
216	P	271	PRO	0	-0.003	0.045	29.416	-0.103	-0.103	0.000	0.000	0.000	0.000
217	P	272	GLU	-1	-0.807	-0.921	31.472	-9.341	-9.341	0.000	0.000	0.000	0.000
218	P	273	ALA	0	-0.010	-0.005	31.640	0.322	0.322	0.000	0.000	0.000	0.000
219	P	274	PRO	0	-0.009	-0.018	31.845	-0.236	-0.236	0.000	0.000	0.000	0.000
220	P	275	HIS	0	-0.056	-0.031	31.656	-0.262	-0.262	0.000	0.000	0.000	0.000
221	P	276	ILE	0	-0.002	0.002	26.003	-0.223	-0.223	0.000	0.000	0.000	0.000
222	P	277	ASP	-1	-0.827	-0.891	23.867	-12.605	-12.605	0.000	0.000	0.000	0.000
223	P	278	TYR	0	0.028	-0.020	23.647	-0.506	-0.506	0.000	0.000	0.000	0.000
224	P	279	THR	0	0.013	0.021	20.098	-0.291	-0.291	0.000	0.000	0.000	0.000
225	P	280	GLN	0	-0.058	-0.037	19.289	-1.392	-1.392	0.000	0.000	0.000	0.000
226	P	281	LEU	0	-0.019	-0.006	19.196	-0.577	-0.577	0.000	0.000	0.000	0.000
227	P	282	GLY	0	0.030	0.009	17.978	-0.492	-0.492	0.000	0.000	0.000	0.000
228	P	283	ARG	1	0.761	0.859	14.598	17.831	17.831	0.000	0.000	0.000	0.000
229	P	284	ALA	0	-0.016	0.020	14.228	-1.408	-1.408	0.000	0.000	0.000	0.000
230	P	285	ALA	0	0.022	0.013	14.228	-0.733	-0.733	0.000	0.000	0.000	0.000
231	P	286	ALA	0	0.038	0.012	11.333	-0.683	-0.683	0.000	0.000	0.000	0.000
232	P	287	THR	0	-0.018	-0.040	9.978	-2.429	-2.429	0.000	0.000	0.000	0.000
233	P	288	LEU	0	-0.060	-0.017	9.915	-1.068	-1.068	0.000	0.000	0.000	0.000
234	P	289	MET	0	0.003	0.025	8.391	-0.011	-0.011	0.000	0.000	0.000	0.000
235	P	290	SER	0	-0.034	-0.033	5.802	-2.888	-2.888	0.000	0.000	0.000	0.000
236	P	291	GLU	-1	-0.822	-0.902	5.191	-24.689	-24.601	-0.001	-0.001	-0.086	0.000
237	P	292	ARG	1	0.893	0.931	3.398	26.479	27.622	0.027	-0.606	-0.564	0.006
238	P	293	VAL	0	0.034	0.009	6.639	0.549	0.549	0.000	0.000	0.000	0.000
239	P	294	PHE	0	0.096	0.060	10.157	0.933	0.933	0.000	0.000	0.000	0.000
240	P	295	ARG	1	0.873	0.937	3.500	31.604	32.204	0.039	-0.224	-0.415	-0.001
241	P	296	ILE	0	-0.041	-0.037	7.410	0.007	0.007	0.000	0.000	0.000	0.000
242	P	297	ASP	-1	-0.773	-0.844	10.414	-15.512	-15.512	0.000	0.000	0.000	0.000
243	P	298	ALA	0	-0.053	-0.029	11.735	0.961	0.961	0.000	0.000	0.000	0.000
244	P	299	TYR	0	-0.117	-0.086	7.641	-0.167	-0.167	0.000	0.000	0.000	0.000
245	P	300	MET	0	-0.061	-0.035	13.010	0.701	0.701	0.000	0.000	0.000	0.000
246	P	301	ALA	0	0.000	0.033	15.733	0.694	0.694	0.000	0.000	0.000	0.000
247	P	302	GLN	0	0.005	0.014	18.284	-0.416	-0.416	0.000	0.000	0.000	0.000
248	P	303	SER	0	-0.053	-0.041	21.406	0.555	0.555	0.000	0.000	0.000	0.000
249	P	304	ARG	1	0.950	0.972	21.258	10.073	10.073	0.000	0.000	0.000	0.000
250	P	305	GLY	0	0.015	0.001	21.592	-0.311	-0.311	0.000	0.000	0.000	0.000
251	P	306	GLU	-1	-0.809	-0.905	19.679	-12.169	-12.169	0.000	0.000	0.000	0.000
252	P	307	LEU	0	0.031	0.029	16.001	-0.433	-0.433	0.000	0.000	0.000	0.000
253	P	308	LEU	0	-0.042	-0.018	17.979	-0.393	-0.393	0.000	0.000	0.000	0.000
254	P	309	HIS	0	-0.002	0.005	20.376	-0.022	-0.022	0.000	0.000	0.000	0.000
255	P	310	SER	0	-0.049	-0.051	14.545	-0.405	-0.405	0.000	0.000	0.000	0.000
256	P	311	LEU	0	-0.023	-0.024	16.410	-0.525	-0.525	0.000	0.000	0.000	0.000
257	P	312	GLU	-1	-0.902	-0.953	17.410	-12.201	-12.201	0.000	0.000	0.000	0.000
258	P	313	GLY	0	0.051	0.039	17.668	0.027	0.027	0.000	0.000	0.000	0.000
259	P	314	PHE	0	-0.042	-0.025	11.598	-0.404	-0.404	0.000	0.000	0.000	0.000
260	P	315	LEU	0	-0.036	-0.017	15.694	-0.212	-0.212	0.000	0.000	0.000	0.000
261	P	316	ASP	-1	-0.916	-0.954	18.906	-12.439	-12.439	0.000	0.000	0.000	0.000
262	P	317	CYS	0	-0.156	-0.059	16.126	0.207	0.207	0.000	0.000	0.000	0.000
263	P	318	SER	0	-0.025	-0.011	16.965	-1.089	-1.089	0.000	0.000	0.000	0.000
264	P	319	LEU	0	-0.040	-0.022	17.892	0.766	0.766	0.000	0.000	0.000	0.000
265	P	320	VAL	0	-0.006	-0.015	19.787	-0.379	-0.379	0.000	0.000	0.000	0.000
266	P	321	LEU	0	-0.019	-0.005	21.634	0.398	0.398	0.000	0.000	0.000	0.000
267	P	322	PRO	0	-0.025	-0.012	23.385	-0.058	-0.058	0.000	0.000	0.000	0.000
268	P	323	PRO	0	0.022	-0.003	26.093	-0.219	-0.219	0.000	0.000	0.000	0.000
269	P	324	THR	0	-0.029	-0.013	25.805	0.369	0.369	0.000	0.000	0.000	0.000
270	P	325	ASP	-1	-0.895	-0.950	27.895	-9.929	-9.929	0.000	0.000	0.000	0.000
271	P	326	ALA	0	-0.032	-0.003	27.452	0.052	0.052	0.000	0.000	0.000	0.000
272	P	327	PRO	0	0.022	-0.003	26.986	-0.277	-0.277	0.000	0.000	0.000	0.000
273	P	328	SER	0	0.069	0.028	22.461	-0.166	-0.166	0.000	0.000	0.000	0.000
274	P	329	GLU	-1	-0.887	-0.939	19.736	-14.975	-14.975	0.000	0.000	0.000	0.000
275	P	330	GLN	0	0.002	-0.005	20.919	-0.309	-0.309	0.000	0.000	0.000	0.000
276	P	331	ALA	0	0.000	0.001	22.887	-0.219	-0.219	0.000	0.000	0.000	0.000
277	P	332	LEU	0	0.025	0.029	18.115	-0.151	-0.151	0.000	0.000	0.000	0.000
278	P	333	LEU	0	-0.031	-0.003	17.383	-0.930	-0.930	0.000	0.000	0.000	0.000
279	P	334	SER	0	-0.106	-0.082	19.547	-0.079	-0.079	0.000	0.000	0.000	0.000
280	P	335	LEU	0	0.043	0.020	17.555	0.136	0.136	0.000	0.000	0.000	0.000
281	P	336	VAL	0	0.010	0.024	15.556	-0.227	-0.227	0.000	0.000	0.000	0.000
282	P	337	PRO	0	-0.047	-0.022	17.443	-0.385	-0.385	0.000	0.000	0.000	0.000
283	P	338	VAL	0	0.043	0.022	20.027	0.164	0.164	0.000	0.000	0.000	0.000
284	P	339	GLN	0	0.058	0.004	12.168	0.529	0.529	0.000	0.000	0.000	0.000
285	P	340	ARG	1	0.925	0.972	15.227	17.003	17.003	0.000	0.000	0.000	0.000
286	P	341	GLU	-1	-0.952	-0.977	16.285	-13.418	-13.418	0.000	0.000	0.000	0.000
287	P	342	LEU	0	0.024	0.007	17.494	0.250	0.250	0.000	0.000	0.000	0.000
288	P	343	LEU	0	0.012	0.020	10.558	-0.308	-0.308	0.000	0.000	0.000	0.000
289	P	344	ARG	1	0.919	0.949	14.621	14.506	14.506	0.000	0.000	0.000	0.000
290	P	345	ARG	1	0.917	0.951	16.800	13.175	13.175	0.000	0.000	0.000	0.000
291	P	346	ARG	1	0.958	0.966	12.615	18.071	18.071	0.000	0.000	0.000	0.000
292	P	347	TYR	0	-0.121	-0.049	9.059	-0.533	-0.533	0.000	0.000	0.000	0.000
293	P	348	GLN	0	-0.074	-0.012	14.742	1.057	1.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:56:LYS)