FMO DATABASE

FMODB ID: RY138

Calculation Name: 2HE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HE7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y2J2

Base Structure: X-ray

Registration Date: 2023-09-26

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4071671.4083
FMO2-HF: Nuclear repulsion	3955185.949904
FMO2-HF: Total energy	-116485.458397
FMO2-MP2: Total energy	-116823.078221

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:108:LYS)

Summations of interaction energy for fragment #1(A:108: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.
40.574	45.256	0.104	-1.88	-2.906	0.003

Interaction energy analysis for fragmet #1(A:108:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.008 / q_NPA : 0.990

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	110	MET	0	-0.027	0.006	3.747	5.220	7.052	-0.011	-0.914	-0.908	0.001
4	A	111	GLN	0	0.115	0.072	7.289	0.150	0.150	0.000	0.000	0.000	0.000
5	A	112	CYS	0	-0.130	-0.064	9.832	1.474	1.474	0.000	0.000	0.000	0.000
6	A	113	LYS	1	0.815	0.892	12.452	16.539	16.539	0.000	0.000	0.000	0.000
7	A	114	VAL	0	-0.015	-0.027	16.116	0.201	0.201	0.000	0.000	0.000	0.000
8	A	115	ILE	0	0.034	0.028	18.957	0.010	0.010	0.000	0.000	0.000	0.000
9	A	116	LEU	0	-0.023	-0.014	20.866	-0.210	-0.210	0.000	0.000	0.000	0.000
10	A	117	LEU	0	-0.015	-0.016	24.528	0.287	0.287	0.000	0.000	0.000	0.000
11	A	118	ASP	-1	-0.760	-0.847	26.522	-11.471	-11.471	0.000	0.000	0.000	0.000
12	A	119	GLY	0	-0.027	-0.003	27.874	0.284	0.284	0.000	0.000	0.000	0.000
13	A	120	SER	0	-0.074	-0.049	24.243	-0.392	-0.392	0.000	0.000	0.000	0.000
14	A	121	GLU	-1	-0.836	-0.936	19.177	-15.112	-15.112	0.000	0.000	0.000	0.000
15	A	122	TYR	0	0.010	0.013	14.363	-1.165	-1.165	0.000	0.000	0.000	0.000
16	A	123	THR	0	0.010	-0.011	13.691	0.142	0.142	0.000	0.000	0.000	0.000
17	A	124	CYS	0	-0.039	0.010	10.996	-0.637	-0.637	0.000	0.000	0.000	0.000
18	A	125	ASP	-1	-0.771	-0.880	6.219	-35.522	-35.522	0.000	0.000	0.000	0.000
19	A	126	VAL	0	-0.013	0.001	6.824	-1.643	-1.643	0.000	0.000	0.000	0.000
20	A	127	GLU	-1	-0.746	-0.852	3.352	-44.569	-43.377	0.035	-0.371	-0.855	-0.002
21	A	128	LYS	1	0.897	0.943	3.344	31.805	33.303	0.081	-0.588	-0.991	0.004
22	A	129	ARG	1	0.790	0.853	4.267	39.091	39.251	-0.001	-0.007	-0.152	0.000
23	A	130	SER	0	0.008	-0.005	7.810	1.353	1.353	0.000	0.000	0.000	0.000
24	A	131	ARG	1	0.883	0.931	10.125	19.584	19.584	0.000	0.000	0.000	0.000
25	A	132	GLY	0	0.028	0.004	13.716	-0.829	-0.829	0.000	0.000	0.000	0.000
26	A	133	GLN	0	-0.004	-0.022	15.886	0.395	0.395	0.000	0.000	0.000	0.000
27	A	134	VAL	0	-0.028	-0.001	9.998	0.043	0.043	0.000	0.000	0.000	0.000
28	A	135	LEU	0	0.010	0.006	12.557	-0.530	-0.530	0.000	0.000	0.000	0.000
29	A	136	PHE	0	0.007	0.000	13.993	0.242	0.242	0.000	0.000	0.000	0.000
30	A	137	ASP	-1	-0.747	-0.856	16.003	-16.005	-16.005	0.000	0.000	0.000	0.000
31	A	138	LYS	1	0.829	0.892	10.755	24.540	24.540	0.000	0.000	0.000	0.000
32	A	139	VAL	0	0.002	0.012	15.099	0.227	0.227	0.000	0.000	0.000	0.000
33	A	140	CYS	0	-0.023	-0.015	18.010	0.848	0.848	0.000	0.000	0.000	0.000
34	A	141	GLU	-1	-0.845	-0.897	15.016	-20.978	-20.978	0.000	0.000	0.000	0.000
35	A	142	HIS	0	-0.002	0.001	17.714	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	143	LEU	0	-0.028	-0.008	19.456	0.520	0.520	0.000	0.000	0.000	0.000
37	A	144	ASN	0	-0.058	-0.012	22.120	0.770	0.770	0.000	0.000	0.000	0.000
38	A	145	LEU	0	0.007	0.018	23.430	0.549	0.549	0.000	0.000	0.000	0.000
39	A	146	LEU	0	0.001	0.004	24.079	-0.611	-0.611	0.000	0.000	0.000	0.000
40	A	147	GLU	-1	-0.758	-0.825	26.104	-9.944	-9.944	0.000	0.000	0.000	0.000
41	A	148	LYS	1	0.860	0.901	20.402	15.193	15.193	0.000	0.000	0.000	0.000
42	A	149	ASP	-1	-0.915	-0.969	25.318	-12.254	-12.254	0.000	0.000	0.000	0.000
43	A	150	TYR	0	0.006	0.008	26.953	0.264	0.264	0.000	0.000	0.000	0.000
44	A	151	PHE	0	-0.001	0.012	25.527	0.255	0.255	0.000	0.000	0.000	0.000
45	A	152	GLY	0	-0.003	-0.014	23.267	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	153	LEU	0	-0.002	0.021	17.568	0.083	0.083	0.000	0.000	0.000	0.000
47	A	154	THR	0	-0.039	-0.012	21.675	0.424	0.424	0.000	0.000	0.000	0.000
48	A	155	TYR	0	0.020	0.003	20.000	-0.353	-0.353	0.000	0.000	0.000	0.000
49	A	156	ARG	1	0.912	0.945	21.734	10.972	10.972	0.000	0.000	0.000	0.000
50	A	157	ASP	-1	-0.770	-0.869	21.524	-11.336	-11.336	0.000	0.000	0.000	0.000
51	A	158	ALA	0	0.012	-0.012	22.662	0.150	0.150	0.000	0.000	0.000	0.000
52	A	159	GLU	-1	-0.777	-0.826	24.126	-9.122	-9.122	0.000	0.000	0.000	0.000
53	A	160	ASN	0	0.024	0.013	26.171	0.079	0.079	0.000	0.000	0.000	0.000
54	A	161	GLN	0	-0.027	-0.013	27.096	0.290	0.290	0.000	0.000	0.000	0.000
55	A	162	LYS	1	0.958	0.967	26.133	10.458	10.458	0.000	0.000	0.000	0.000
56	A	163	ASN	0	-0.070	-0.028	23.452	0.447	0.447	0.000	0.000	0.000	0.000
57	A	164	TRP	0	0.080	0.039	24.076	-0.480	-0.480	0.000	0.000	0.000	0.000
58	A	165	LEU	0	-0.035	-0.014	16.113	-0.116	-0.116	0.000	0.000	0.000	0.000
59	A	166	ASP	-1	-0.789	-0.889	20.638	-12.779	-12.779	0.000	0.000	0.000	0.000
60	A	167	PRO	0	0.081	0.054	18.588	-0.779	-0.779	0.000	0.000	0.000	0.000
61	A	168	ALA	0	0.061	0.033	17.888	-1.004	-1.004	0.000	0.000	0.000	0.000
62	A	169	LYS	1	0.771	0.879	17.373	13.046	13.046	0.000	0.000	0.000	0.000
63	A	170	GLU	-1	-0.777	-0.871	12.136	-18.866	-18.866	0.000	0.000	0.000	0.000
64	A	171	ILE	0	0.092	0.050	11.464	1.359	1.359	0.000	0.000	0.000	0.000
65	A	172	LYS	1	0.942	0.971	9.003	21.495	21.495	0.000	0.000	0.000	0.000
66	A	173	LYS	1	0.749	0.860	12.319	17.222	17.222	0.000	0.000	0.000	0.000
67	A	174	GLN	0	-0.042	-0.015	15.717	1.712	1.712	0.000	0.000	0.000	0.000
68	A	175	VAL	0	0.042	0.025	14.967	0.864	0.864	0.000	0.000	0.000	0.000
69	A	176	ARG	1	0.890	0.937	14.612	14.012	14.012	0.000	0.000	0.000	0.000
70	A	177	SER	0	0.035	0.034	15.184	-0.312	-0.312	0.000	0.000	0.000	0.000
71	A	178	GLY	0	0.033	-0.002	12.140	-0.519	-0.519	0.000	0.000	0.000	0.000
72	A	179	ALA	0	0.018	0.010	12.487	-0.930	-0.930	0.000	0.000	0.000	0.000
73	A	180	TRP	0	-0.066	-0.042	9.105	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	181	HIS	0	0.051	0.028	14.484	-1.249	-1.249	0.000	0.000	0.000	0.000
75	A	182	PHE	0	-0.051	-0.040	14.678	0.385	0.385	0.000	0.000	0.000	0.000
76	A	183	SER	0	-0.008	0.006	19.951	0.181	0.181	0.000	0.000	0.000	0.000
77	A	184	PHE	0	0.034	0.010	21.861	-0.140	-0.140	0.000	0.000	0.000	0.000
78	A	185	ASN	0	-0.035	-0.027	23.610	0.192	0.192	0.000	0.000	0.000	0.000
79	A	186	VAL	0	0.049	0.033	26.908	-0.314	-0.314	0.000	0.000	0.000	0.000
80	A	187	LYS	1	0.740	0.871	25.972	11.394	11.394	0.000	0.000	0.000	0.000
81	A	188	PHE	0	-0.076	-0.042	28.231	0.235	0.235	0.000	0.000	0.000	0.000
82	A	189	TYR	0	0.008	-0.010	32.419	-0.107	-0.107	0.000	0.000	0.000	0.000
83	A	190	PRO	0	0.042	0.032	34.238	0.212	0.212	0.000	0.000	0.000	0.000
84	A	191	PRO	0	-0.024	-0.027	36.948	0.120	0.120	0.000	0.000	0.000	0.000
85	A	192	ASP	-1	-0.775	-0.869	39.959	-7.264	-7.264	0.000	0.000	0.000	0.000
86	A	193	PRO	0	0.021	0.010	37.707	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	194	ALA	0	0.027	0.023	38.467	-0.159	-0.159	0.000	0.000	0.000	0.000
88	A	195	GLN	0	-0.094	-0.060	39.764	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	196	LEU	0	-0.090	-0.017	33.523	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	197	SER	0	-0.010	-0.033	32.820	0.244	0.244	0.000	0.000	0.000	0.000
91	A	198	GLU	-1	-0.876	-0.955	28.941	-10.997	-10.997	0.000	0.000	0.000	0.000
92	A	199	ASP	-1	-0.808	-0.897	33.399	-8.619	-8.619	0.000	0.000	0.000	0.000
93	A	200	ILE	0	0.020	0.020	28.198	0.084	0.084	0.000	0.000	0.000	0.000
94	A	201	THR	0	-0.026	-0.041	30.175	-0.265	-0.265	0.000	0.000	0.000	0.000
95	A	202	ARG	1	0.785	0.872	31.324	8.613	8.613	0.000	0.000	0.000	0.000
96	A	203	TYR	0	0.041	0.022	31.263	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	204	TYR	0	-0.002	-0.034	25.890	0.065	0.065	0.000	0.000	0.000	0.000
98	A	205	LEU	0	-0.029	-0.018	30.785	0.003	0.003	0.000	0.000	0.000	0.000
99	A	206	CYS	0	-0.018	-0.013	33.303	0.269	0.269	0.000	0.000	0.000	0.000
100	A	207	LEU	0	-0.018	0.005	29.861	0.149	0.149	0.000	0.000	0.000	0.000
101	A	208	GLN	0	-0.024	-0.011	30.248	-0.335	-0.335	0.000	0.000	0.000	0.000
102	A	209	LEU	0	-0.021	-0.015	32.762	0.201	0.201	0.000	0.000	0.000	0.000
103	A	210	ARG	1	0.855	0.916	35.798	8.798	8.798	0.000	0.000	0.000	0.000
104	A	211	ASP	-1	-0.754	-0.849	32.807	-9.155	-9.155	0.000	0.000	0.000	0.000
105	A	212	ASP	-1	-0.771	-0.836	34.685	-8.906	-8.906	0.000	0.000	0.000	0.000
106	A	213	ILE	0	-0.005	0.000	36.784	0.198	0.198	0.000	0.000	0.000	0.000
107	A	214	VAL	0	-0.012	0.001	37.952	0.166	0.166	0.000	0.000	0.000	0.000
108	A	215	SER	0	-0.055	-0.061	35.961	0.098	0.098	0.000	0.000	0.000	0.000
109	A	216	GLY	0	-0.015	-0.013	38.082	0.061	0.061	0.000	0.000	0.000	0.000
110	A	217	ARG	1	0.656	0.805	32.949	9.212	9.212	0.000	0.000	0.000	0.000
111	A	218	LEU	0	-0.038	-0.011	38.990	0.062	0.062	0.000	0.000	0.000	0.000
112	A	219	PRO	0	-0.004	-0.006	41.191	0.096	0.096	0.000	0.000	0.000	0.000
113	A	220	CYS	0	-0.034	-0.013	44.802	0.022	0.022	0.000	0.000	0.000	0.000
114	A	221	SER	0	0.002	-0.004	47.381	0.079	0.079	0.000	0.000	0.000	0.000
115	A	222	PHE	0	0.070	0.027	49.866	-0.100	-0.100	0.000	0.000	0.000	0.000
116	A	223	VAL	0	0.040	0.020	51.153	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	224	THR	0	0.000	0.005	47.081	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	225	LEU	0	0.023	0.007	45.179	-0.116	-0.116	0.000	0.000	0.000	0.000
119	A	226	ALA	0	0.057	0.030	46.776	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	227	LEU	0	-0.030	0.003	48.614	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	228	LEU	0	-0.016	-0.004	43.294	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	229	GLY	0	0.055	0.014	43.775	-0.185	-0.185	0.000	0.000	0.000	0.000
123	A	230	SER	0	0.005	-0.002	44.689	-0.072	-0.072	0.000	0.000	0.000	0.000
124	A	231	TYR	0	-0.032	-0.027	43.927	0.035	0.035	0.000	0.000	0.000	0.000
125	A	232	THR	0	-0.025	-0.011	39.626	-0.222	-0.222	0.000	0.000	0.000	0.000
126	A	233	VAL	0	0.010	0.006	41.368	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	234	GLN	0	-0.031	-0.043	43.512	0.035	0.035	0.000	0.000	0.000	0.000
128	A	235	SER	0	-0.138	-0.089	38.612	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	236	GLU	-1	-0.791	-0.871	36.345	-8.924	-8.924	0.000	0.000	0.000	0.000
130	A	237	LEU	0	-0.014	-0.013	39.543	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	238	GLY	0	0.004	0.035	42.587	0.068	0.068	0.000	0.000	0.000	0.000
132	A	239	ASP	-1	-0.761	-0.873	44.541	-6.454	-6.454	0.000	0.000	0.000	0.000
133	A	240	TYR	0	-0.066	-0.039	48.368	0.051	0.051	0.000	0.000	0.000	0.000
134	A	241	ASP	-1	-0.816	-0.932	50.731	-5.928	-5.928	0.000	0.000	0.000	0.000
135	A	242	PRO	0	-0.032	-0.028	52.155	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	243	ASP	-1	-0.927	-0.951	53.547	-5.799	-5.799	0.000	0.000	0.000	0.000
137	A	244	GLU	-1	-0.972	-0.979	47.528	-6.890	-6.890	0.000	0.000	0.000	0.000
138	A	245	CYS	0	-0.087	-0.008	48.925	-0.150	-0.150	0.000	0.000	0.000	0.000
139	A	246	GLY	0	0.062	0.037	50.799	0.147	0.147	0.000	0.000	0.000	0.000
140	A	247	SER	0	-0.058	-0.067	51.313	-0.101	-0.101	0.000	0.000	0.000	0.000
141	A	248	ASP	-1	-0.912	-0.947	48.291	-6.612	-6.612	0.000	0.000	0.000	0.000
142	A	249	TYR	0	-0.017	-0.021	47.042	-0.079	-0.079	0.000	0.000	0.000	0.000
143	A	250	ILE	0	-0.006	-0.006	44.899	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	251	SER	0	-0.027	-0.025	44.913	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	252	GLU	-1	-0.971	-0.972	40.522	-7.807	-7.807	0.000	0.000	0.000	0.000
146	A	253	PHE	0	-0.060	-0.024	39.821	-0.246	-0.246	0.000	0.000	0.000	0.000
147	A	254	ARG	1	0.894	0.943	36.537	8.300	8.300	0.000	0.000	0.000	0.000
148	A	255	PHE	0	0.041	0.011	40.936	-0.138	-0.138	0.000	0.000	0.000	0.000
149	A	256	ALA	0	-0.008	-0.010	43.483	0.063	0.063	0.000	0.000	0.000	0.000
150	A	257	PRO	0	-0.050	-0.013	42.057	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	258	ASN	0	-0.059	-0.029	43.137	0.010	0.010	0.000	0.000	0.000	0.000
152	A	259	HIS	0	0.057	0.038	44.867	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	260	THR	0	-0.046	-0.050	47.901	0.045	0.045	0.000	0.000	0.000	0.000
154	A	261	LYS	1	0.964	0.976	51.477	5.766	5.766	0.000	0.000	0.000	0.000
155	A	262	GLU	-1	-0.799	-0.872	53.585	-5.825	-5.825	0.000	0.000	0.000	0.000
156	A	263	LEU	0	-0.015	-0.005	47.347	0.008	0.008	0.000	0.000	0.000	0.000
157	A	264	GLU	-1	-0.816	-0.893	48.138	-6.679	-6.679	0.000	0.000	0.000	0.000
158	A	265	ASP	-1	-0.865	-0.945	50.649	-5.778	-5.778	0.000	0.000	0.000	0.000
159	A	266	LYS	1	0.743	0.852	53.121	5.722	5.722	0.000	0.000	0.000	0.000
160	A	267	VAL	0	-0.011	-0.002	47.015	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	268	ILE	0	0.024	0.018	50.257	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	269	GLU	-1	-0.876	-0.917	51.882	-5.615	-5.615	0.000	0.000	0.000	0.000
163	A	270	LEU	0	-0.007	-0.013	51.367	0.028	0.028	0.000	0.000	0.000	0.000
164	A	271	HIS	0	0.032	0.032	47.213	0.074	0.074	0.000	0.000	0.000	0.000
165	A	272	LYS	1	0.927	0.981	50.342	5.796	5.796	0.000	0.000	0.000	0.000
166	A	273	SER	0	-0.124	-0.071	52.927	0.037	0.037	0.000	0.000	0.000	0.000
167	A	274	HIS	1	0.813	0.898	47.932	6.469	6.469	0.000	0.000	0.000	0.000
168	A	275	ARG	1	0.834	0.913	50.044	6.083	6.083	0.000	0.000	0.000	0.000
169	A	276	GLY	0	-0.006	-0.008	49.887	0.126	0.126	0.000	0.000	0.000	0.000
170	A	277	MET	0	-0.087	0.000	45.934	-0.120	-0.120	0.000	0.000	0.000	0.000
171	A	278	THR	0	0.023	0.015	42.878	-0.161	-0.161	0.000	0.000	0.000	0.000
172	A	279	PRO	0	0.065	0.024	39.244	0.055	0.055	0.000	0.000	0.000	0.000
173	A	280	ALA	0	0.080	0.047	38.864	0.014	0.014	0.000	0.000	0.000	0.000
174	A	281	GLU	-1	-0.837	-0.916	40.046	-6.750	-6.750	0.000	0.000	0.000	0.000
175	A	282	ALA	0	0.018	0.001	42.749	0.093	0.093	0.000	0.000	0.000	0.000
176	A	283	GLU	-1	-0.824	-0.909	37.239	-8.473	-8.473	0.000	0.000	0.000	0.000
177	A	284	MET	0	-0.016	-0.013	40.577	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	285	HIS	0	-0.025	-0.024	42.217	0.099	0.099	0.000	0.000	0.000	0.000
179	A	286	PHE	0	-0.041	-0.012	38.870	0.098	0.098	0.000	0.000	0.000	0.000
180	A	287	LEU	0	-0.011	-0.023	37.400	0.039	0.039	0.000	0.000	0.000	0.000
181	A	288	GLU	-1	-0.795	-0.853	41.533	-6.898	-6.898	0.000	0.000	0.000	0.000
182	A	289	ASN	0	-0.064	-0.045	44.966	0.262	0.262	0.000	0.000	0.000	0.000
183	A	290	ALA	0	0.027	0.007	41.326	0.063	0.063	0.000	0.000	0.000	0.000
184	A	291	LYS	1	0.761	0.851	42.039	7.212	7.212	0.000	0.000	0.000	0.000
185	A	292	LYS	1	0.794	0.884	43.082	6.717	6.717	0.000	0.000	0.000	0.000
186	A	293	LEU	0	-0.011	0.015	43.447	0.167	0.167	0.000	0.000	0.000	0.000
187	A	294	SER	0	-0.041	-0.041	44.412	-0.075	-0.075	0.000	0.000	0.000	0.000
188	A	295	MET	0	-0.029	-0.007	41.699	0.078	0.078	0.000	0.000	0.000	0.000
189	A	296	TYR	0	0.006	-0.005	38.548	-0.253	-0.253	0.000	0.000	0.000	0.000
190	A	297	GLY	0	0.043	0.002	36.381	0.003	0.003	0.000	0.000	0.000	0.000
191	A	298	VAL	0	-0.129	-0.054	36.881	-0.082	-0.082	0.000	0.000	0.000	0.000
192	A	299	ASP	-1	-0.777	-0.876	32.975	-9.305	-9.305	0.000	0.000	0.000	0.000
193	A	300	LEU	0	-0.024	-0.027	35.768	0.255	0.255	0.000	0.000	0.000	0.000
194	A	301	HIS	0	-0.071	-0.051	32.250	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	302	HIS	0	0.023	0.011	37.306	0.086	0.086	0.000	0.000	0.000	0.000
196	A	303	ALA	0	-0.062	-0.041	38.770	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	304	LYS	1	0.803	0.896	41.335	6.607	6.607	0.000	0.000	0.000	0.000
198	A	305	ASP	-1	-0.777	-0.900	44.353	-6.341	-6.341	0.000	0.000	0.000	0.000
199	A	306	SER	0	-0.035	-0.033	47.063	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	307	GLU	-1	-0.970	-0.970	49.190	-5.610	-5.610	0.000	0.000	0.000	0.000
201	A	308	GLY	0	-0.041	-0.011	47.810	0.051	0.051	0.000	0.000	0.000	0.000
202	A	309	VAL	0	0.018	0.012	48.369	-0.061	-0.061	0.000	0.000	0.000	0.000
203	A	310	GLU	-1	-0.888	-0.936	44.444	-6.710	-6.710	0.000	0.000	0.000	0.000
204	A	311	ILE	0	-0.019	-0.010	43.872	0.102	0.102	0.000	0.000	0.000	0.000
205	A	312	MET	0	-0.028	-0.017	41.444	-0.195	-0.195	0.000	0.000	0.000	0.000
206	A	313	LEU	0	-0.016	-0.003	39.784	0.120	0.120	0.000	0.000	0.000	0.000
207	A	314	GLY	0	0.026	0.011	39.587	-0.165	-0.165	0.000	0.000	0.000	0.000
208	A	315	VAL	0	-0.044	-0.030	35.402	0.147	0.147	0.000	0.000	0.000	0.000
209	A	316	CYS	0	0.088	0.077	37.044	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	317	ALA	0	0.082	0.038	37.875	0.058	0.058	0.000	0.000	0.000	0.000
211	A	318	SER	0	-0.009	-0.014	38.800	0.163	0.163	0.000	0.000	0.000	0.000
212	A	319	GLY	0	-0.005	-0.025	41.045	0.211	0.211	0.000	0.000	0.000	0.000
213	A	320	LEU	0	-0.011	0.025	39.803	-0.147	-0.147	0.000	0.000	0.000	0.000
214	A	321	LEU	0	-0.022	-0.017	42.063	0.262	0.262	0.000	0.000	0.000	0.000
215	A	322	ILE	0	-0.013	-0.013	43.389	-0.112	-0.112	0.000	0.000	0.000	0.000
216	A	323	TYR	0	0.014	-0.004	43.178	0.114	0.114	0.000	0.000	0.000	0.000
217	A	324	ARG	1	0.909	0.932	46.523	5.753	5.753	0.000	0.000	0.000	0.000
218	A	325	ASP	-1	-0.794	-0.882	49.094	-5.875	-5.875	0.000	0.000	0.000	0.000
219	A	326	ARG	1	0.939	0.961	47.688	6.444	6.444	0.000	0.000	0.000	0.000
220	A	327	LEU	0	0.040	0.043	49.121	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	328	ARG	1	0.934	0.961	46.873	6.280	6.280	0.000	0.000	0.000	0.000
222	A	329	ILE	0	-0.004	-0.002	49.380	0.058	0.058	0.000	0.000	0.000	0.000
223	A	330	ASN	0	0.025	0.017	48.651	0.081	0.081	0.000	0.000	0.000	0.000
224	A	331	ARG	1	0.823	0.885	44.761	6.743	6.743	0.000	0.000	0.000	0.000
225	A	332	PHE	0	0.020	0.015	45.169	0.122	0.122	0.000	0.000	0.000	0.000
226	A	333	ALA	0	0.037	0.022	44.366	-0.183	-0.183	0.000	0.000	0.000	0.000
227	A	334	TRP	0	0.065	0.021	38.141	0.117	0.117	0.000	0.000	0.000	0.000
228	A	335	PRO	0	-0.004	-0.011	42.496	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	336	LYS	1	0.817	0.887	45.003	6.349	6.349	0.000	0.000	0.000	0.000
230	A	337	VAL	0	-0.037	-0.002	41.095	0.082	0.082	0.000	0.000	0.000	0.000
231	A	338	LEU	0	0.002	0.004	42.610	-0.168	-0.168	0.000	0.000	0.000	0.000
232	A	339	LYS	1	0.888	0.934	39.185	7.606	7.606	0.000	0.000	0.000	0.000
233	A	340	ILE	0	0.077	0.056	36.554	0.118	0.118	0.000	0.000	0.000	0.000
234	A	341	SER	0	-0.054	-0.040	36.869	-0.080	-0.080	0.000	0.000	0.000	0.000
235	A	342	TYR	0	0.048	0.040	31.306	-0.108	-0.108	0.000	0.000	0.000	0.000
236	A	343	LYS	1	0.948	0.974	36.590	7.187	7.187	0.000	0.000	0.000	0.000
237	A	344	ARG	1	0.961	0.978	35.025	7.467	7.467	0.000	0.000	0.000	0.000
238	A	345	ASN	0	0.031	0.016	35.642	-0.294	-0.294	0.000	0.000	0.000	0.000
239	A	346	ASN	0	0.008	0.011	37.197	0.099	0.099	0.000	0.000	0.000	0.000
240	A	347	PHE	0	0.060	0.023	36.623	-0.230	-0.230	0.000	0.000	0.000	0.000
241	A	348	TYR	0	0.000	0.003	38.958	0.155	0.155	0.000	0.000	0.000	0.000
242	A	349	ILE	0	0.017	0.015	40.316	-0.236	-0.236	0.000	0.000	0.000	0.000
243	A	350	LYS	1	0.830	0.914	42.776	6.762	6.762	0.000	0.000	0.000	0.000
244	A	351	ILE	0	0.013	0.008	45.482	-0.103	-0.103	0.000	0.000	0.000	0.000
245	A	352	ARG	1	0.891	0.937	48.407	6.233	6.233	0.000	0.000	0.000	0.000
246	A	353	PRO	0	-0.046	-0.012	51.978	0.010	0.010	0.000	0.000	0.000	0.000
247	A	354	GLY	0	0.026	0.009	54.557	0.051	0.051	0.000	0.000	0.000	0.000
248	A	355	GLU	-1	-0.933	-0.965	57.290	-5.144	-5.144	0.000	0.000	0.000	0.000
249	A	356	PHE	0	0.030	0.015	59.060	-0.047	-0.047	0.000	0.000	0.000	0.000
250	A	357	GLU	-1	-0.846	-0.905	52.421	-6.125	-6.125	0.000	0.000	0.000	0.000
251	A	358	GLN	0	0.008	0.000	55.331	-0.067	-0.067	0.000	0.000	0.000	0.000
252	A	359	PHE	0	0.013	0.008	55.183	0.013	0.013	0.000	0.000	0.000	0.000
253	A	360	GLU	-1	-0.812	-0.887	49.365	-6.440	-6.440	0.000	0.000	0.000	0.000
254	A	361	SER	0	0.003	0.004	50.512	0.057	0.057	0.000	0.000	0.000	0.000
255	A	362	THR	0	-0.037	-0.035	44.677	-0.185	-0.185	0.000	0.000	0.000	0.000
256	A	363	ILE	0	0.037	0.042	46.355	0.068	0.068	0.000	0.000	0.000	0.000
257	A	364	GLY	0	-0.018	-0.032	43.792	-0.191	-0.191	0.000	0.000	0.000	0.000
258	A	365	PHE	0	0.045	0.031	41.656	0.099	0.099	0.000	0.000	0.000	0.000
259	A	366	LYS	1	0.872	0.928	40.902	6.893	6.893	0.000	0.000	0.000	0.000
260	A	367	LEU	0	0.048	0.024	35.982	0.009	0.009	0.000	0.000	0.000	0.000
261	A	368	PRO	0	0.040	0.013	35.782	0.025	0.025	0.000	0.000	0.000	0.000
262	A	369	ASN	0	-0.013	-0.031	32.022	-0.129	-0.129	0.000	0.000	0.000	0.000
263	A	370	HIS	0	0.000	-0.007	30.023	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	371	ARG	1	0.844	0.900	27.088	9.450	9.450	0.000	0.000	0.000	0.000
265	A	372	ALA	0	0.034	0.031	30.049	-0.170	-0.170	0.000	0.000	0.000	0.000
266	A	373	ALA	0	0.027	0.019	32.694	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	374	LYS	1	0.862	0.933	28.457	9.960	9.960	0.000	0.000	0.000	0.000
268	A	375	ARG	1	0.843	0.897	26.804	9.967	9.967	0.000	0.000	0.000	0.000
269	A	376	LEU	0	0.069	0.049	30.213	-0.103	-0.103	0.000	0.000	0.000	0.000
270	A	377	TRP	0	-0.013	-0.018	29.255	-0.097	-0.097	0.000	0.000	0.000	0.000
271	A	378	LYS	1	0.813	0.908	25.149	11.758	11.758	0.000	0.000	0.000	0.000
272	A	379	VAL	0	0.067	0.043	30.454	-0.029	-0.029	0.000	0.000	0.000	0.000
273	A	380	CYS	0	-0.030	-0.007	31.880	0.211	0.211	0.000	0.000	0.000	0.000
274	A	381	VAL	0	-0.032	-0.021	32.022	0.123	0.123	0.000	0.000	0.000	0.000
275	A	382	GLU	-1	-0.858	-0.915	27.188	-11.126	-11.126	0.000	0.000	0.000	0.000
276	A	383	HIS	0	0.056	0.028	31.684	0.093	0.093	0.000	0.000	0.000	0.000
277	A	384	HIS	0	-0.038	0.007	34.618	0.133	0.133	0.000	0.000	0.000	0.000
278	A	385	THR	0	-0.062	-0.051	32.008	0.163	0.163	0.000	0.000	0.000	0.000
279	A	386	PHE	0	0.032	0.016	29.861	0.113	0.113	0.000	0.000	0.000	0.000
280	A	387	PHE	0	0.051	0.014	33.640	0.090	0.090	0.000	0.000	0.000	0.000
281	A	388	ARG	1	0.836	0.922	37.228	8.081	8.081	0.000	0.000	0.000	0.000
282	A	389	LEU	0	-0.046	-0.027	32.701	0.125	0.125	0.000	0.000	0.000	0.000
283	A	390	LEU	0	-0.034	0.005	34.654	0.210	0.210	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:108:LYS)