FMO DATABASE

FMODB ID: 52Q8Z

Calculation Name: 5AY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AY6

Chain ID: A

ChEMBL ID:

UniProt ID: P35806

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3666356.157788
FMO2-HF: Nuclear repulsion	3557218.373969
FMO2-HF: Total energy	-109137.78382
FMO2-MP2: Total energy	-109460.123168

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:167:LYS)

Summations of interaction energy for fragment #1(A:167: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.
-219.782	-215.536	36.067	-19.658	-20.656	-0.205

Interaction energy analysis for fragmet #1(A:167:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.913

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	169	THR	0	0.026	0.002	3.454	-5.876	-2.886	0.006	-1.481	-1.514	0.005
4	A	170	ARG	1	0.858	0.921	5.435	22.822	22.822	0.000	0.000	0.000	0.000
5	A	171	VAL	0	-0.006	-0.004	8.959	0.154	0.154	0.000	0.000	0.000	0.000
6	A	172	GLY	0	-0.018	0.010	11.299	0.584	0.584	0.000	0.000	0.000	0.000
7	A	173	VAL	0	-0.014	-0.011	15.017	0.122	0.122	0.000	0.000	0.000	0.000
8	A	174	ASN	0	-0.007	-0.001	17.387	0.517	0.517	0.000	0.000	0.000	0.000
9	A	175	ALA	0	0.012	-0.001	20.216	0.120	0.120	0.000	0.000	0.000	0.000
10	A	176	ASN	0	0.010	0.045	22.856	0.071	0.071	0.000	0.000	0.000	0.000
11	A	177	LEU	0	-0.001	-0.005	24.488	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	178	ARG	1	0.859	0.907	28.075	8.576	8.576	0.000	0.000	0.000	0.000
13	A	179	SER	0	0.035	-0.003	31.715	0.015	0.015	0.000	0.000	0.000	0.000
14	A	180	GLU	-1	-0.913	-0.941	33.733	-7.742	-7.742	0.000	0.000	0.000	0.000
15	A	181	GLN	0	-0.082	-0.030	31.679	0.256	0.256	0.000	0.000	0.000	0.000
16	A	182	PRO	0	-0.017	-0.003	34.685	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	183	VAL	0	-0.001	-0.008	35.152	-0.188	-0.188	0.000	0.000	0.000	0.000
18	A	184	ALA	0	0.054	0.037	34.058	0.232	0.232	0.000	0.000	0.000	0.000
19	A	185	ALA	0	0.042	0.011	35.994	0.016	0.016	0.000	0.000	0.000	0.000
20	A	186	ALA	0	0.021	0.014	34.239	0.083	0.083	0.000	0.000	0.000	0.000
21	A	187	VAL	0	-0.040	-0.012	32.329	-0.181	-0.181	0.000	0.000	0.000	0.000
22	A	188	SER	0	0.005	-0.026	35.196	0.001	0.001	0.000	0.000	0.000	0.000
23	A	189	TYR	0	0.017	0.015	38.782	0.121	0.121	0.000	0.000	0.000	0.000
24	A	190	LYS	1	0.788	0.884	41.325	6.613	6.613	0.000	0.000	0.000	0.000
25	A	191	VAL	0	0.041	0.029	44.985	0.011	0.011	0.000	0.000	0.000	0.000
26	A	192	GLY	0	0.044	0.037	47.296	0.138	0.138	0.000	0.000	0.000	0.000
27	A	193	THR	0	-0.017	-0.003	48.502	-0.122	-0.122	0.000	0.000	0.000	0.000
28	A	194	ALA	0	-0.003	-0.019	48.162	0.031	0.031	0.000	0.000	0.000	0.000
29	A	195	GLY	0	-0.011	-0.008	50.050	0.090	0.090	0.000	0.000	0.000	0.000
30	A	196	SER	0	-0.018	0.002	52.794	0.145	0.145	0.000	0.000	0.000	0.000
31	A	197	PRO	0	-0.030	-0.022	52.695	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	198	SER	0	-0.023	-0.013	49.510	0.011	0.011	0.000	0.000	0.000	0.000
33	A	199	LYS	1	0.799	0.896	51.696	6.229	6.229	0.000	0.000	0.000	0.000
34	A	200	THR	0	-0.004	-0.013	55.097	0.012	0.012	0.000	0.000	0.000	0.000
35	A	201	ASN	0	-0.050	-0.032	58.724	0.040	0.040	0.000	0.000	0.000	0.000
36	A	202	VAL	0	0.045	0.028	56.550	0.042	0.042	0.000	0.000	0.000	0.000
37	A	203	VAL	0	-0.011	-0.009	59.989	0.020	0.020	0.000	0.000	0.000	0.000
38	A	204	ASP	-1	-0.725	-0.852	60.682	-5.229	-5.229	0.000	0.000	0.000	0.000
39	A	205	SER	0	0.011	-0.006	61.954	0.059	0.059	0.000	0.000	0.000	0.000
40	A	206	ALA	0	-0.089	-0.037	63.924	0.079	0.079	0.000	0.000	0.000	0.000
41	A	207	THR	0	-0.080	-0.043	65.885	0.105	0.105	0.000	0.000	0.000	0.000
42	A	208	ASN	0	-0.017	0.002	63.881	0.096	0.096	0.000	0.000	0.000	0.000
43	A	209	SER	0	-0.006	0.004	63.016	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	210	HIS	1	0.757	0.845	58.304	5.422	5.422	0.000	0.000	0.000	0.000
45	A	211	ASN	0	0.008	0.010	57.324	0.024	0.024	0.000	0.000	0.000	0.000
46	A	212	TYR	0	0.017	0.002	52.916	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	213	ASP	-1	-0.824	-0.906	48.968	-6.415	-6.415	0.000	0.000	0.000	0.000
48	A	214	VAL	0	-0.002	-0.006	46.938	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	215	VAL	0	-0.025	-0.020	42.020	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	216	TYR	0	0.071	0.051	41.282	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	217	SER	0	-0.002	-0.007	37.459	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	218	SER	0	-0.007	-0.013	32.766	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	219	THR	0	0.055	0.031	33.541	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	220	GLY	0	0.001	0.000	29.998	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	221	ILE	0	-0.073	-0.040	28.432	-0.489	-0.489	0.000	0.000	0.000	0.000
56	A	222	ALA	0	-0.032	-0.013	27.559	0.240	0.240	0.000	0.000	0.000	0.000
57	A	223	ASN	0	0.004	0.044	29.657	0.257	0.257	0.000	0.000	0.000	0.000
58	A	224	PRO	0	-0.010	-0.020	31.979	-0.224	-0.224	0.000	0.000	0.000	0.000
59	A	225	VAL	0	0.010	-0.013	32.965	-0.289	-0.289	0.000	0.000	0.000	0.000
60	A	226	SER	0	-0.049	-0.040	34.795	0.172	0.172	0.000	0.000	0.000	0.000
61	A	227	GLY	0	0.006	0.003	36.523	0.245	0.245	0.000	0.000	0.000	0.000
62	A	228	ASN	0	0.011	0.010	38.094	0.317	0.317	0.000	0.000	0.000	0.000
63	A	229	ASN	0	0.017	0.022	37.116	-0.528	-0.528	0.000	0.000	0.000	0.000
64	A	230	GLU	-1	-0.813	-0.905	36.609	-8.369	-8.369	0.000	0.000	0.000	0.000
65	A	231	TYR	0	0.017	0.002	37.016	-0.176	-0.176	0.000	0.000	0.000	0.000
66	A	232	LEU	0	-0.022	-0.015	36.429	0.169	0.169	0.000	0.000	0.000	0.000
67	A	233	VAL	0	0.009	0.001	40.157	0.026	0.026	0.000	0.000	0.000	0.000
68	A	234	ASP	-1	-0.806	-0.892	43.663	-7.255	-7.255	0.000	0.000	0.000	0.000
69	A	235	ILE	0	-0.009	-0.001	45.576	0.046	0.046	0.000	0.000	0.000	0.000
70	A	236	LYS	1	0.851	0.914	44.059	7.204	7.204	0.000	0.000	0.000	0.000
71	A	237	GLU	-1	-0.782	-0.875	50.565	-5.511	-5.511	0.000	0.000	0.000	0.000
72	A	238	ASN	0	-0.021	-0.014	54.078	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	239	GLY	0	0.023	0.018	50.036	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	240	VAL	0	-0.038	-0.014	49.545	-0.140	-0.140	0.000	0.000	0.000	0.000
75	A	241	ILE	0	-0.024	-0.003	44.954	0.083	0.083	0.000	0.000	0.000	0.000
76	A	242	VAL	0	0.021	0.012	49.420	0.039	0.039	0.000	0.000	0.000	0.000
77	A	243	ALA	0	0.018	0.005	50.162	0.068	0.068	0.000	0.000	0.000	0.000
78	A	244	THR	0	-0.036	-0.032	44.347	-0.115	-0.115	0.000	0.000	0.000	0.000
79	A	245	GLY	0	0.019	0.021	43.973	0.112	0.112	0.000	0.000	0.000	0.000
80	A	246	LYS	1	0.790	0.891	37.543	8.291	8.291	0.000	0.000	0.000	0.000
81	A	247	VAL	0	0.014	0.009	42.138	0.187	0.187	0.000	0.000	0.000	0.000
82	A	248	ALA	0	0.001	-0.003	41.358	-0.247	-0.247	0.000	0.000	0.000	0.000
83	A	249	TYR	0	0.005	-0.015	41.645	0.142	0.142	0.000	0.000	0.000	0.000
84	A	250	ASP	-1	-0.770	-0.873	41.552	-7.713	-7.713	0.000	0.000	0.000	0.000
85	A	251	ALA	0	-0.048	-0.032	38.345	0.011	0.011	0.000	0.000	0.000	0.000
86	A	252	ALA	0	-0.098	-0.043	40.416	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	253	THR	0	-0.064	-0.079	42.579	0.030	0.030	0.000	0.000	0.000	0.000
88	A	254	ASN	0	-0.090	-0.054	42.916	0.213	0.213	0.000	0.000	0.000	0.000
89	A	255	GLU	-1	-0.872	-0.897	45.424	-6.436	-6.436	0.000	0.000	0.000	0.000
90	A	256	LEU	0	-0.060	-0.044	46.109	-0.194	-0.194	0.000	0.000	0.000	0.000
91	A	257	VAL	0	-0.011	0.004	44.653	0.127	0.127	0.000	0.000	0.000	0.000
92	A	258	SER	0	-0.070	-0.046	44.063	0.069	0.069	0.000	0.000	0.000	0.000
93	A	259	SER	0	0.031	0.015	45.551	-0.152	-0.152	0.000	0.000	0.000	0.000
94	A	260	THR	0	0.006	-0.005	43.795	0.041	0.041	0.000	0.000	0.000	0.000
95	A	261	ILE	0	-0.035	-0.003	46.358	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	262	ASP	-1	-0.689	-0.794	48.102	-6.035	-6.035	0.000	0.000	0.000	0.000
97	A	263	TYR	0	0.033	0.025	49.860	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	264	LYS	1	0.875	0.916	47.739	6.339	6.339	0.000	0.000	0.000	0.000
99	A	265	GLY	0	-0.023	-0.018	48.607	0.106	0.106	0.000	0.000	0.000	0.000
100	A	266	ALA	0	-0.051	0.002	49.752	0.057	0.057	0.000	0.000	0.000	0.000
101	A	267	SER	0	-0.051	-0.002	49.358	-0.172	-0.172	0.000	0.000	0.000	0.000
102	A	268	PRO	0	0.024	-0.007	49.899	0.111	0.111	0.000	0.000	0.000	0.000
103	A	269	VAL	0	0.012	-0.010	46.139	0.099	0.099	0.000	0.000	0.000	0.000
104	A	270	THR	0	-0.092	-0.054	49.306	0.021	0.021	0.000	0.000	0.000	0.000
105	A	271	GLY	0	0.005	0.019	49.613	0.063	0.063	0.000	0.000	0.000	0.000
106	A	272	SER	0	-0.006	-0.011	50.561	0.107	0.107	0.000	0.000	0.000	0.000
107	A	273	MET	0	0.033	0.023	49.282	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	274	THR	0	0.013	0.006	52.528	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	275	THR	0	-0.034	-0.014	54.759	0.016	0.016	0.000	0.000	0.000	0.000
110	A	276	THR	0	0.020	0.000	51.370	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	277	ARG	1	0.840	0.883	53.135	6.070	6.070	0.000	0.000	0.000	0.000
112	A	278	ILE	0	-0.001	-0.002	53.933	-0.113	-0.113	0.000	0.000	0.000	0.000
113	A	279	ASN	0	-0.016	-0.031	55.781	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	280	ALA	0	0.042	0.008	56.861	0.000	0.000	0.000	0.000	0.000	0.000
115	A	281	ALA	0	-0.055	-0.018	57.887	0.036	0.036	0.000	0.000	0.000	0.000
116	A	282	GLY	0	0.004	0.008	59.093	0.061	0.061	0.000	0.000	0.000	0.000
117	A	283	THR	0	-0.043	-0.005	60.137	0.019	0.019	0.000	0.000	0.000	0.000
118	A	284	THR	0	-0.007	-0.006	57.293	-0.103	-0.103	0.000	0.000	0.000	0.000
119	A	285	VAL	0	0.035	0.021	55.257	0.101	0.101	0.000	0.000	0.000	0.000
120	A	286	ASN	0	-0.011	-0.026	56.505	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	287	LEU	0	0.012	-0.002	50.464	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	288	ALA	0	0.013	0.011	52.904	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	289	ASP	-1	-0.864	-0.918	55.028	-5.495	-5.495	0.000	0.000	0.000	0.000
124	A	290	LEU	0	-0.081	-0.056	51.479	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	291	GLY	0	0.000	-0.002	51.033	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	292	ILE	0	-0.056	-0.007	47.400	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	293	VAL	0	0.019	0.013	48.782	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	294	ASN	0	-0.048	-0.037	50.683	0.212	0.212	0.000	0.000	0.000	0.000
129	A	295	ALA	0	0.030	0.017	52.978	0.016	0.016	0.000	0.000	0.000	0.000
130	A	296	SER	0	-0.072	-0.043	55.530	0.100	0.100	0.000	0.000	0.000	0.000
131	A	297	GLY	0	-0.004	-0.010	52.598	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	298	ALA	0	0.037	0.038	47.390	0.022	0.022	0.000	0.000	0.000	0.000
133	A	299	ASP	-1	-0.740	-0.870	48.132	-6.404	-6.404	0.000	0.000	0.000	0.000
134	A	300	ASP	-1	-0.847	-0.901	43.012	-7.438	-7.438	0.000	0.000	0.000	0.000
135	A	301	ALA	0	0.007	-0.001	44.465	-0.145	-0.145	0.000	0.000	0.000	0.000
136	A	302	GLU	-1	-0.827	-0.905	45.692	-6.478	-6.478	0.000	0.000	0.000	0.000
137	A	303	VAL	0	-0.009	0.002	40.657	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	304	VAL	0	-0.002	0.009	40.802	-0.225	-0.225	0.000	0.000	0.000	0.000
139	A	305	ALA	0	-0.069	-0.036	41.046	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	306	GLY	0	-0.014	-0.010	41.013	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	307	LYS	1	0.833	0.923	36.917	7.806	7.806	0.000	0.000	0.000	0.000
142	A	308	LEU	0	0.009	0.008	35.793	-0.183	-0.183	0.000	0.000	0.000	0.000
143	A	309	TYR	0	-0.041	-0.051	25.644	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	310	ASP	-1	-0.721	-0.833	29.895	-10.397	-10.397	0.000	0.000	0.000	0.000
145	A	311	PRO	0	-0.036	-0.008	25.356	-0.270	-0.270	0.000	0.000	0.000	0.000
146	A	312	SER	0	-0.011	-0.003	25.011	-0.661	-0.661	0.000	0.000	0.000	0.000
147	A	313	THR	0	-0.075	-0.047	26.796	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	314	TRP	0	-0.015	0.000	29.185	0.181	0.181	0.000	0.000	0.000	0.000
149	A	315	SER	0	0.013	-0.014	25.195	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	316	MET	0	-0.017	-0.017	24.121	0.220	0.220	0.000	0.000	0.000	0.000
151	A	317	SER	0	-0.039	-0.049	21.123	-0.482	-0.482	0.000	0.000	0.000	0.000
152	A	318	ASP	-1	-0.811	-0.868	22.772	-12.392	-12.392	0.000	0.000	0.000	0.000
153	A	319	TYR	0	0.008	0.016	25.729	0.155	0.155	0.000	0.000	0.000	0.000
154	A	320	ALA	0	-0.062	-0.031	21.735	0.135	0.135	0.000	0.000	0.000	0.000
155	A	321	LYS	1	0.898	0.958	22.990	12.905	12.905	0.000	0.000	0.000	0.000
156	A	322	ASP	-1	-0.796	-0.863	24.211	-9.933	-9.933	0.000	0.000	0.000	0.000
157	A	323	ASN	0	0.015	0.016	26.633	0.345	0.345	0.000	0.000	0.000	0.000
158	A	324	SER	0	-0.086	-0.060	29.689	0.319	0.319	0.000	0.000	0.000	0.000
159	A	325	LYS	1	0.786	0.873	29.412	10.008	10.008	0.000	0.000	0.000	0.000
160	A	326	GLY	0	0.036	0.023	29.148	-0.239	-0.239	0.000	0.000	0.000	0.000
161	A	327	VAL	0	-0.041	-0.019	28.979	0.396	0.396	0.000	0.000	0.000	0.000
162	A	328	LYS	1	0.899	0.955	27.968	10.150	10.150	0.000	0.000	0.000	0.000
163	A	329	PRO	0	0.001	-0.011	24.567	0.259	0.259	0.000	0.000	0.000	0.000
164	A	330	ASP	-1	-0.821	-0.887	27.470	-9.651	-9.651	0.000	0.000	0.000	0.000
165	A	331	PHE	0	-0.084	-0.050	23.174	0.174	0.174	0.000	0.000	0.000	0.000
166	A	332	GLU	-1	-0.792	-0.854	20.800	-14.174	-14.174	0.000	0.000	0.000	0.000
167	A	333	VAL	0	-0.014	-0.001	17.005	0.275	0.275	0.000	0.000	0.000	0.000
168	A	334	GLN	0	-0.016	-0.006	15.420	-1.017	-1.017	0.000	0.000	0.000	0.000
169	A	335	ILE	0	0.005	-0.012	10.492	0.179	0.179	0.000	0.000	0.000	0.000
170	A	336	PRO	0	-0.027	0.004	9.619	-1.238	-1.238	0.000	0.000	0.000	0.000
171	A	337	LEU	0	0.012	-0.001	5.760	-1.215	-1.215	0.000	0.000	0.000	0.000
172	A	338	SER	0	0.007	0.004	2.665	2.083	2.779	0.412	-0.419	-0.690	-0.001
173	A	339	ASP	-1	-0.699	-0.849	2.301	-45.983	-44.126	4.094	-3.041	-2.911	-0.031
174	A	340	SER	0	-0.046	-0.057	2.433	0.935	4.401	2.279	-2.051	-3.694	-0.015
175	A	341	LYS	1	0.833	0.916	3.175	35.724	35.410	0.074	0.615	-0.375	-0.001
176	A	342	GLY	0	-0.025	0.003	4.921	4.169	4.169	0.000	0.000	0.000	0.000
177	A	343	GLY	0	-0.037	-0.007	5.844	2.870	2.870	0.000	0.000	0.000	0.000
178	A	344	GLN	0	-0.021	-0.027	6.242	-1.742	-1.742	0.000	0.000	0.000	0.000
179	A	345	ARG	1	0.815	0.910	7.182	30.253	30.253	0.000	0.000	0.000	0.000
180	A	346	THR	0	-0.006	-0.006	9.334	-0.671	-0.671	0.000	0.000	0.000	0.000
181	A	347	VAL	0	-0.006	0.004	10.440	0.336	0.336	0.000	0.000	0.000	0.000
182	A	348	THR	0	-0.045	-0.027	12.986	0.834	0.834	0.000	0.000	0.000	0.000
183	A	349	LEU	0	0.003	0.008	16.498	-0.221	-0.221	0.000	0.000	0.000	0.000
184	A	350	SER	0	-0.019	-0.035	18.479	0.377	0.377	0.000	0.000	0.000	0.000
185	A	351	MET	0	-0.015	-0.021	21.893	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	352	LEU	0	0.026	0.012	24.983	0.262	0.262	0.000	0.000	0.000	0.000
187	A	353	LYS	1	0.807	0.908	28.728	9.184	9.184	0.000	0.000	0.000	0.000
188	A	354	GLY	0	0.012	0.000	31.413	0.095	0.095	0.000	0.000	0.000	0.000
189	A	355	PRO	0	0.008	0.007	32.743	0.178	0.178	0.000	0.000	0.000	0.000
190	A	356	GLY	0	0.021	0.028	35.012	0.269	0.269	0.000	0.000	0.000	0.000
191	A	357	PRO	0	0.010	-0.022	35.259	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	358	ASN	0	-0.003	0.002	32.680	-0.118	-0.118	0.000	0.000	0.000	0.000
193	A	359	GLN	0	0.004	0.011	30.799	-0.247	-0.247	0.000	0.000	0.000	0.000
194	A	360	TRP	0	0.013	-0.010	27.226	0.151	0.151	0.000	0.000	0.000	0.000
195	A	361	TYR	0	-0.026	-0.031	27.052	-0.236	-0.236	0.000	0.000	0.000	0.000
196	A	362	ALA	0	0.017	0.002	22.030	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	363	GLU	-1	-0.651	-0.793	20.706	-13.242	-13.242	0.000	0.000	0.000	0.000
198	A	364	LEU	0	-0.007	0.011	14.506	-0.191	-0.191	0.000	0.000	0.000	0.000
199	A	365	ARG	1	0.881	0.914	16.262	15.215	15.215	0.000	0.000	0.000	0.000
200	A	366	ALA	0	0.032	0.022	12.517	-0.664	-0.664	0.000	0.000	0.000	0.000
201	A	367	LYS	1	0.920	0.963	14.133	19.558	19.558	0.000	0.000	0.000	0.000
202	A	368	PRO	0	0.033	0.012	15.888	-0.676	-0.676	0.000	0.000	0.000	0.000
203	A	369	GLY	0	-0.022	-0.007	17.553	0.252	0.252	0.000	0.000	0.000	0.000
204	A	370	ASP	-1	-0.872	-0.948	12.015	-22.473	-22.473	0.000	0.000	0.000	0.000
205	A	371	LEU	0	-0.043	-0.015	11.639	-2.342	-2.342	0.000	0.000	0.000	0.000
206	A	372	ALA	0	-0.005	-0.016	13.848	1.344	1.344	0.000	0.000	0.000	0.000
207	A	373	ASN	0	0.006	0.010	15.130	0.124	0.124	0.000	0.000	0.000	0.000
208	A	374	ASN	0	-0.011	0.000	17.468	0.803	0.803	0.000	0.000	0.000	0.000
209	A	375	GLY	0	0.046	0.023	18.962	-0.299	-0.299	0.000	0.000	0.000	0.000
210	A	376	ASN	0	-0.056	-0.065	20.556	-0.835	-0.835	0.000	0.000	0.000	0.000
211	A	377	GLY	0	0.045	0.033	16.678	0.026	0.026	0.000	0.000	0.000	0.000
212	A	378	GLN	0	-0.070	-0.042	16.307	-1.217	-1.217	0.000	0.000	0.000	0.000
213	A	379	ILE	0	-0.070	-0.032	12.136	-0.634	-0.634	0.000	0.000	0.000	0.000
214	A	380	SER	0	-0.025	-0.032	15.729	-0.182	-0.182	0.000	0.000	0.000	0.000
215	A	381	THR	0	0.027	0.018	18.155	0.229	0.229	0.000	0.000	0.000	0.000
216	A	382	GLY	0	0.019	0.005	21.517	-0.208	-0.208	0.000	0.000	0.000	0.000
217	A	383	ILE	0	-0.005	0.012	23.521	0.118	0.118	0.000	0.000	0.000	0.000
218	A	384	ILE	0	-0.018	-0.003	22.052	-0.229	-0.229	0.000	0.000	0.000	0.000
219	A	385	GLU	-1	-0.842	-0.911	26.112	-9.316	-9.316	0.000	0.000	0.000	0.000
220	A	386	PHE	0	0.008	-0.002	25.326	-0.322	-0.322	0.000	0.000	0.000	0.000
221	A	387	THR	0	-0.044	-0.055	30.059	0.225	0.225	0.000	0.000	0.000	0.000
222	A	388	THR	0	0.005	-0.005	32.927	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	389	ASP	-1	-0.832	-0.876	34.220	-8.996	-8.996	0.000	0.000	0.000	0.000
224	A	390	GLY	0	0.025	0.011	31.677	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	391	LYS	1	0.831	0.906	28.709	9.150	9.150	0.000	0.000	0.000	0.000
226	A	392	LEU	0	0.046	0.031	22.240	0.203	0.203	0.000	0.000	0.000	0.000
227	A	393	LYS	1	0.820	0.913	26.670	9.722	9.722	0.000	0.000	0.000	0.000
228	A	394	ASN	0	-0.011	-0.017	25.470	-0.345	-0.345	0.000	0.000	0.000	0.000
229	A	395	THR	0	0.079	0.032	20.818	0.098	0.098	0.000	0.000	0.000	0.000
230	A	396	GLY	0	0.039	0.027	22.675	-0.388	-0.388	0.000	0.000	0.000	0.000
231	A	397	SER	0	-0.013	-0.007	22.205	-0.077	-0.077	0.000	0.000	0.000	0.000
232	A	398	LEU	0	-0.023	0.015	18.318	-0.531	-0.531	0.000	0.000	0.000	0.000
233	A	399	PHE	0	0.006	0.008	14.829	-0.832	-0.832	0.000	0.000	0.000	0.000
234	A	400	GLY	0	0.011	0.013	17.278	-0.552	-0.552	0.000	0.000	0.000	0.000
235	A	401	THR	0	-0.023	-0.025	19.212	0.421	0.421	0.000	0.000	0.000	0.000
236	A	402	THR	0	-0.028	-0.011	14.306	0.143	0.143	0.000	0.000	0.000	0.000
237	A	403	SER	0	-0.010	0.014	17.314	0.603	0.603	0.000	0.000	0.000	0.000
238	A	404	PRO	0	0.000	-0.020	14.373	-0.094	-0.094	0.000	0.000	0.000	0.000
239	A	405	THR	0	0.006	0.006	15.254	-0.507	-0.507	0.000	0.000	0.000	0.000
240	A	406	ALA	0	0.004	-0.007	10.915	-0.932	-0.932	0.000	0.000	0.000	0.000
241	A	407	ILE	0	-0.008	0.009	9.493	1.618	1.618	0.000	0.000	0.000	0.000
242	A	408	THR	0	0.034	0.003	7.291	-1.913	-1.913	0.000	0.000	0.000	0.000
243	A	409	ILE	0	-0.035	0.008	7.339	3.488	3.488	0.000	0.000	0.000	0.000
244	A	410	LYS	1	0.844	0.896	6.405	23.972	23.972	0.000	0.000	0.000	0.000
245	A	411	SER	0	0.006	-0.006	6.275	-2.407	-2.407	0.000	0.000	0.000	0.000
246	A	412	SER	0	-0.020	-0.010	7.072	3.164	3.164	0.000	0.000	0.000	0.000
247	A	413	GLY	0	0.029	0.010	9.932	-0.510	-0.510	0.000	0.000	0.000	0.000
248	A	414	TYR	0	-0.038	-0.013	9.980	1.231	1.231	0.000	0.000	0.000	0.000
249	A	415	ILE	0	0.020	0.007	11.999	1.211	1.211	0.000	0.000	0.000	0.000
250	A	416	ALA	0	-0.019	-0.010	15.512	-0.277	-0.277	0.000	0.000	0.000	0.000
251	A	417	PRO	0	-0.006	-0.004	15.986	0.910	0.910	0.000	0.000	0.000	0.000
252	A	418	THR	0	0.013	0.012	19.210	0.059	0.059	0.000	0.000	0.000	0.000
253	A	419	VAL	0	-0.030	-0.006	21.865	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	420	THR	0	-0.016	-0.015	23.758	0.531	0.531	0.000	0.000	0.000	0.000
255	A	421	PRO	0	0.023	-0.004	26.760	-0.143	-0.143	0.000	0.000	0.000	0.000
256	A	422	PRO	0	-0.028	0.013	28.488	0.272	0.272	0.000	0.000	0.000	0.000
257	A	423	ALA	0	-0.013	-0.005	24.190	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	424	VAL	0	0.042	0.011	25.094	0.260	0.260	0.000	0.000	0.000	0.000
259	A	425	GLN	0	-0.005	-0.014	20.003	0.024	0.024	0.000	0.000	0.000	0.000
260	A	426	PRO	0	-0.013	0.000	18.772	0.278	0.278	0.000	0.000	0.000	0.000
261	A	427	PRO	0	0.041	0.017	20.302	-0.103	-0.103	0.000	0.000	0.000	0.000
262	A	428	THR	0	-0.019	-0.014	16.352	-0.560	-0.560	0.000	0.000	0.000	0.000
263	A	429	PRO	0	0.018	0.023	13.040	0.157	0.157	0.000	0.000	0.000	0.000
264	A	430	PRO	0	0.034	0.017	12.026	0.072	0.072	0.000	0.000	0.000	0.000
265	A	431	THR	0	-0.030	-0.013	10.536	-2.542	-2.542	0.000	0.000	0.000	0.000
266	A	432	TRP	0	0.053	0.025	4.849	7.007	7.007	0.000	0.000	0.000	0.000
267	A	433	ALA	0	0.003	-0.002	10.148	1.161	1.161	0.000	0.000	0.000	0.000
268	A	434	ASP	-1	-0.903	-0.965	11.749	-21.997	-21.997	0.000	0.000	0.000	0.000
269	A	435	ALA	0	0.012	0.005	13.116	-0.857	-0.857	0.000	0.000	0.000	0.000
270	A	436	LEU	0	-0.035	0.000	9.488	0.113	0.113	0.000	0.000	0.000	0.000
271	A	437	GLY	0	0.036	0.027	10.032	-1.053	-1.053	0.000	0.000	0.000	0.000
272	A	438	ILE	0	-0.052	-0.018	4.855	-0.937	-0.937	0.000	0.000	0.000	0.000
273	A	439	ASP	-1	-0.768	-0.865	1.676	-110.968	-115.709	16.403	-7.055	-4.607	-0.089
274	A	440	GLU	-1	-0.817	-0.897	3.552	-38.186	-37.142	0.015	-0.428	-0.631	-0.002
275	A	441	GLN	0	-0.102	-0.069	1.740	-47.137	-48.196	12.776	-5.760	-5.956	-0.070
276	A	442	GLU	-1	-0.945	-0.959	3.584	-23.801	-23.642	0.009	0.032	-0.200	-0.001
277	A	443	VAL	0	-0.047	-0.029	5.337	-2.835	-2.835	0.000	0.000	0.000	0.000
278	A	444	GLN	0	0.011	-0.003	7.634	4.199	4.199	0.000	0.000	0.000	0.000
279	A	445	ILE	0	-0.011	-0.017	10.639	-0.461	-0.461	0.000	0.000	0.000	0.000
280	A	446	ASP	-1	-0.827	-0.899	13.044	-15.485	-15.485	0.000	0.000	0.000	0.000
281	A	447	LEU	0	0.009	-0.008	15.870	0.301	0.301	0.000	0.000	0.000	0.000
282	A	448	ALA	0	0.000	-0.010	19.054	0.848	0.848	0.000	0.000	0.000	0.000
283	A	449	SER	0	0.012	0.023	19.024	0.495	0.495	0.000	0.000	0.000	0.000
284	A	450	ALA	0	0.009	-0.003	21.007	0.407	0.407	0.000	0.000	0.000	0.000
285	A	451	ALA	0	-0.040	-0.021	21.637	0.396	0.396	0.000	0.000	0.000	0.000
286	A	452	GLY	0	0.001	0.007	21.236	0.310	0.310	0.000	0.000	0.000	0.000
287	A	453	GLY	0	-0.011	0.012	20.816	0.316	0.316	0.000	0.000	0.000	0.000
288	A	454	LEU	0	-0.025	-0.020	21.280	0.185	0.185	0.000	0.000	0.000	0.000
289	A	455	THR	0	-0.016	-0.029	23.047	0.203	0.203	0.000	0.000	0.000	0.000
290	A	456	GLN	0	-0.010	0.000	26.843	-0.106	-0.106	0.000	0.000	0.000	0.000
291	A	457	TYR	0	0.030	0.003	29.095	0.443	0.443	0.000	0.000	0.000	0.000
292	A	458	ASN	0	0.017	0.015	32.556	-0.288	-0.288	0.000	0.000	0.000	0.000
293	A	459	SER	0	-0.041	-0.021	31.822	0.152	0.152	0.000	0.000	0.000	0.000
294	A	460	GLN	0	0.006	-0.020	29.477	0.134	0.134	0.000	0.000	0.000	0.000
295	A	461	SER	0	0.036	0.029	27.599	-0.106	-0.106	0.000	0.000	0.000	0.000
296	A	462	VAL	0	-0.012	-0.004	24.970	0.095	0.095	0.000	0.000	0.000	0.000
297	A	463	VAL	0	0.039	0.012	18.855	-0.191	-0.191	0.000	0.000	0.000	0.000
298	A	464	GLN	0	-0.039	-0.015	21.892	0.058	0.058	0.000	0.000	0.000	0.000
299	A	465	SER	0	0.001	-0.006	17.215	-0.088	-0.088	0.000	0.000	0.000	0.000
300	A	466	VAL	0	0.028	0.016	12.677	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	467	ASN	0	-0.048	-0.003	12.779	0.216	0.216	0.000	0.000	0.000	0.000
302	A	468	THR	0	0.080	0.032	7.489	-0.544	-0.544	0.000	0.000	0.000	0.000
303	A	469	ASN	0	0.015	0.030	4.183	1.190	1.338	-0.001	-0.070	-0.078	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:167:LYS)