FMO DATABASE

FMODB ID: 49K8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3664420.872083
FMO2-HF: Nuclear repulsion	3555284.020609
FMO2-HF: Total energy	-109136.851474
FMO2-MP2: Total energy	-109459.182489

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.
-182.358	-169.017	13.045	-11.459	-14.927	-0.115

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 : 0.897 / q_NPA : 0.948

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	0.008	-0.008	3.327	-6.442	-4.034	0.030	-1.088	-1.349	0.001
4	A	170	ARG	1	0.899	0.950	5.281	23.245	23.352	-0.001	-0.005	-0.102	0.000
5	A	171	VAL	0	0.002	0.003	8.811	0.534	0.534	0.000	0.000	0.000	0.000
6	A	172	GLY	0	-0.018	0.007	11.165	0.430	0.430	0.000	0.000	0.000	0.000
7	A	173	VAL	0	-0.011	-0.010	14.912	0.204	0.204	0.000	0.000	0.000	0.000
8	A	174	ASN	0	-0.021	-0.002	17.333	0.526	0.526	0.000	0.000	0.000	0.000
9	A	175	ALA	0	0.023	0.001	20.370	0.138	0.138	0.000	0.000	0.000	0.000
10	A	176	ASN	0	0.009	0.049	22.847	0.045	0.045	0.000	0.000	0.000	0.000
11	A	177	LEU	0	-0.014	-0.010	24.551	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	178	ARG	1	0.890	0.935	28.044	8.565	8.565	0.000	0.000	0.000	0.000
13	A	179	SER	0	0.035	0.001	31.703	0.032	0.032	0.000	0.000	0.000	0.000
14	A	180	GLU	-1	-0.942	-0.971	33.635	-7.724	-7.724	0.000	0.000	0.000	0.000
15	A	181	GLN	0	-0.071	-0.022	31.736	0.090	0.090	0.000	0.000	0.000	0.000
16	A	182	PRO	0	-0.016	-0.003	34.644	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	183	VAL	0	0.024	0.006	35.143	-0.190	-0.190	0.000	0.000	0.000	0.000
18	A	184	ALA	0	0.054	0.037	34.063	0.240	0.240	0.000	0.000	0.000	0.000
19	A	185	ALA	0	0.033	0.007	35.951	0.016	0.016	0.000	0.000	0.000	0.000
20	A	186	ALA	0	0.024	0.015	34.163	0.085	0.085	0.000	0.000	0.000	0.000
21	A	187	VAL	0	-0.041	-0.008	32.233	-0.184	-0.184	0.000	0.000	0.000	0.000
22	A	188	SER	0	-0.005	-0.030	35.115	0.000	0.000	0.000	0.000	0.000	0.000
23	A	189	TYR	0	0.008	0.015	38.684	0.126	0.126	0.000	0.000	0.000	0.000
24	A	190	LYS	1	0.907	0.952	41.262	6.849	6.849	0.000	0.000	0.000	0.000
25	A	191	VAL	0	0.040	0.031	44.911	0.006	0.006	0.000	0.000	0.000	0.000
26	A	192	GLY	0	0.051	0.040	47.252	0.134	0.134	0.000	0.000	0.000	0.000
27	A	193	THR	0	-0.023	-0.006	48.474	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	194	ALA	0	-0.012	-0.022	48.166	0.023	0.023	0.000	0.000	0.000	0.000
29	A	195	GLY	0	-0.019	-0.013	50.018	0.087	0.087	0.000	0.000	0.000	0.000
30	A	196	SER	0	-0.027	-0.012	52.747	0.142	0.142	0.000	0.000	0.000	0.000
31	A	197	PRO	0	-0.022	-0.004	52.622	-0.096	-0.096	0.000	0.000	0.000	0.000
32	A	198	SER	0	-0.042	-0.018	49.466	0.008	0.008	0.000	0.000	0.000	0.000
33	A	199	LYS	1	0.831	0.917	51.868	6.171	6.171	0.000	0.000	0.000	0.000
34	A	200	THR	0	-0.013	-0.019	55.031	0.016	0.016	0.000	0.000	0.000	0.000
35	A	201	ASN	0	-0.024	-0.012	58.651	0.047	0.047	0.000	0.000	0.000	0.000
36	A	202	VAL	0	0.041	0.024	56.467	0.040	0.040	0.000	0.000	0.000	0.000
37	A	203	VAL	0	-0.004	-0.006	59.900	0.020	0.020	0.000	0.000	0.000	0.000
38	A	204	ASP	-1	-0.743	-0.841	60.487	-5.222	-5.222	0.000	0.000	0.000	0.000
39	A	205	SER	0	0.011	-0.006	61.820	0.055	0.055	0.000	0.000	0.000	0.000
40	A	206	ALA	0	-0.081	-0.030	63.799	0.078	0.078	0.000	0.000	0.000	0.000
41	A	207	THR	0	-0.090	-0.050	65.734	0.106	0.106	0.000	0.000	0.000	0.000
42	A	208	ASN	0	-0.002	0.002	63.873	0.104	0.104	0.000	0.000	0.000	0.000
43	A	209	SER	0	-0.027	-0.008	62.889	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	210	HIS	1	0.781	0.856	58.289	5.396	5.396	0.000	0.000	0.000	0.000
45	A	211	ASN	0	0.009	0.010	57.158	0.032	0.032	0.000	0.000	0.000	0.000
46	A	212	TYR	0	0.010	-0.004	52.781	0.000	0.000	0.000	0.000	0.000	0.000
47	A	213	ASP	-1	-0.891	-0.954	48.844	-6.332	-6.332	0.000	0.000	0.000	0.000
48	A	214	VAL	0	-0.002	-0.013	46.826	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	215	VAL	0	-0.043	-0.027	41.907	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	216	TYR	0	0.070	0.050	41.163	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	217	SER	0	0.021	0.005	37.314	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	218	SER	0	-0.011	-0.004	32.553	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	219	THR	0	0.053	0.024	33.489	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	220	GLY	0	-0.002	0.000	29.906	-0.143	-0.143	0.000	0.000	0.000	0.000
55	A	221	ILE	0	-0.066	-0.035	28.331	-0.502	-0.502	0.000	0.000	0.000	0.000
56	A	222	ALA	0	-0.039	-0.015	27.582	0.241	0.241	0.000	0.000	0.000	0.000
57	A	223	ASN	0	0.012	0.051	29.641	0.213	0.213	0.000	0.000	0.000	0.000
58	A	224	PRO	0	-0.028	-0.030	32.023	-0.226	-0.226	0.000	0.000	0.000	0.000
59	A	225	VAL	0	0.015	-0.011	32.909	-0.309	-0.309	0.000	0.000	0.000	0.000
60	A	226	SER	0	-0.065	-0.047	34.717	0.163	0.163	0.000	0.000	0.000	0.000
61	A	227	GLY	0	-0.001	0.002	36.504	0.234	0.234	0.000	0.000	0.000	0.000
62	A	228	ASN	0	0.043	0.029	38.097	0.262	0.262	0.000	0.000	0.000	0.000
63	A	229	ASN	0	0.014	0.013	37.048	-0.536	-0.536	0.000	0.000	0.000	0.000
64	A	230	GLU	-1	-0.864	-0.938	36.608	-8.376	-8.376	0.000	0.000	0.000	0.000
65	A	231	TYR	0	0.012	-0.002	36.967	-0.182	-0.182	0.000	0.000	0.000	0.000
66	A	232	LEU	0	-0.024	-0.015	36.457	0.157	0.157	0.000	0.000	0.000	0.000
67	A	233	VAL	0	0.023	0.010	40.044	0.027	0.027	0.000	0.000	0.000	0.000
68	A	234	ASP	-1	-0.904	-0.925	42.617	-7.398	-7.398	0.000	0.000	0.000	0.000
69	A	235	ILE	0	-0.002	0.000	45.435	0.056	0.056	0.000	0.000	0.000	0.000
70	A	236	LYS	1	0.924	0.945	44.110	7.100	7.100	0.000	0.000	0.000	0.000
71	A	237	GLU	-1	-0.778	-0.880	50.412	-5.522	-5.522	0.000	0.000	0.000	0.000
72	A	238	ASN	0	-0.009	-0.006	53.919	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	239	GLY	0	0.009	0.010	49.972	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	240	VAL	0	-0.034	-0.015	49.472	-0.150	-0.150	0.000	0.000	0.000	0.000
75	A	241	ILE	0	-0.034	-0.011	44.759	0.076	0.076	0.000	0.000	0.000	0.000
76	A	242	VAL	0	-0.002	-0.005	49.230	0.031	0.031	0.000	0.000	0.000	0.000
77	A	243	ALA	0	0.001	-0.005	49.993	0.070	0.070	0.000	0.000	0.000	0.000
78	A	244	THR	0	-0.047	-0.040	44.039	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	245	GLY	0	0.016	0.021	43.813	0.111	0.111	0.000	0.000	0.000	0.000
80	A	246	LYS	1	0.841	0.920	37.349	8.356	8.356	0.000	0.000	0.000	0.000
81	A	247	VAL	0	0.005	0.009	42.037	0.184	0.184	0.000	0.000	0.000	0.000
82	A	248	ALA	0	0.010	-0.002	41.312	-0.246	-0.246	0.000	0.000	0.000	0.000
83	A	249	TYR	0	-0.004	-0.020	41.633	0.138	0.138	0.000	0.000	0.000	0.000
84	A	250	ASP	-1	-0.767	-0.872	41.568	-7.671	-7.671	0.000	0.000	0.000	0.000
85	A	251	ALA	0	-0.047	-0.032	38.479	0.012	0.012	0.000	0.000	0.000	0.000
86	A	252	ALA	0	-0.102	-0.043	40.504	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	253	THR	0	-0.066	-0.062	42.720	0.038	0.038	0.000	0.000	0.000	0.000
88	A	254	ASN	0	-0.081	-0.042	43.072	0.228	0.228	0.000	0.000	0.000	0.000
89	A	255	GLU	-1	-0.888	-0.924	45.483	-6.416	-6.416	0.000	0.000	0.000	0.000
90	A	256	LEU	0	-0.051	-0.040	46.081	-0.198	-0.198	0.000	0.000	0.000	0.000
91	A	257	VAL	0	-0.013	0.005	44.549	0.119	0.119	0.000	0.000	0.000	0.000
92	A	258	SER	0	-0.075	-0.048	43.975	0.067	0.067	0.000	0.000	0.000	0.000
93	A	259	SER	0	0.043	0.018	45.484	-0.154	-0.154	0.000	0.000	0.000	0.000
94	A	260	THR	0	0.007	0.000	43.912	0.046	0.046	0.000	0.000	0.000	0.000
95	A	261	ILE	0	-0.062	-0.023	46.398	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	262	ASP	-1	-0.665	-0.804	47.965	-6.046	-6.046	0.000	0.000	0.000	0.000
97	A	263	TYR	0	-0.009	0.010	49.685	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	264	LYS	1	0.922	0.949	47.533	6.415	6.415	0.000	0.000	0.000	0.000
99	A	265	GLY	0	-0.027	-0.020	48.384	0.106	0.106	0.000	0.000	0.000	0.000
100	A	266	ALA	0	-0.049	-0.003	49.510	0.055	0.055	0.000	0.000	0.000	0.000
101	A	267	SER	0	-0.057	-0.003	49.130	-0.165	-0.165	0.000	0.000	0.000	0.000
102	A	268	PRO	0	0.025	-0.005	49.676	0.107	0.107	0.000	0.000	0.000	0.000
103	A	269	VAL	0	0.008	-0.010	45.933	0.099	0.099	0.000	0.000	0.000	0.000
104	A	270	THR	0	-0.088	-0.050	49.114	0.011	0.011	0.000	0.000	0.000	0.000
105	A	271	GLY	0	0.007	0.020	49.485	0.064	0.064	0.000	0.000	0.000	0.000
106	A	272	SER	0	-0.006	-0.004	50.428	0.105	0.105	0.000	0.000	0.000	0.000
107	A	273	MET	0	0.023	0.013	49.506	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	274	THR	0	0.017	0.007	52.463	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	275	THR	0	-0.046	-0.017	54.641	0.015	0.015	0.000	0.000	0.000	0.000
110	A	276	THR	0	0.084	0.038	51.662	-0.167	-0.167	0.000	0.000	0.000	0.000
111	A	277	ARG	1	0.827	0.890	53.110	6.065	6.065	0.000	0.000	0.000	0.000
112	A	278	ILE	0	0.002	-0.002	53.773	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	279	ASN	0	-0.001	-0.020	55.612	0.004	0.004	0.000	0.000	0.000	0.000
114	A	280	ALA	0	0.044	0.004	56.631	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	281	ALA	0	-0.056	-0.017	57.670	0.036	0.036	0.000	0.000	0.000	0.000
116	A	282	GLY	0	0.001	0.006	58.914	0.061	0.061	0.000	0.000	0.000	0.000
117	A	283	THR	0	-0.057	-0.014	59.956	0.047	0.047	0.000	0.000	0.000	0.000
118	A	284	THR	0	-0.011	-0.009	57.503	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	285	VAL	0	0.051	0.024	55.195	0.101	0.101	0.000	0.000	0.000	0.000
120	A	286	ASN	0	0.030	0.004	56.402	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	287	LEU	0	0.012	-0.005	50.428	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	288	ALA	0	0.011	0.009	52.850	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	289	ASP	-1	-0.898	-0.942	54.991	-5.481	-5.481	0.000	0.000	0.000	0.000
124	A	290	LEU	0	-0.090	-0.062	51.389	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	291	GLY	0	-0.015	-0.005	50.979	-0.111	-0.111	0.000	0.000	0.000	0.000
126	A	292	ILE	0	-0.038	0.000	47.289	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	293	VAL	0	0.025	0.015	48.757	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	294	ASN	0	-0.049	-0.020	51.031	0.208	0.208	0.000	0.000	0.000	0.000
129	A	295	ALA	0	0.028	0.018	52.992	0.017	0.017	0.000	0.000	0.000	0.000
130	A	296	SER	0	-0.076	-0.045	55.594	0.098	0.098	0.000	0.000	0.000	0.000
131	A	297	GLY	0	-0.009	-0.018	52.666	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	298	ALA	0	0.036	0.036	47.473	0.024	0.024	0.000	0.000	0.000	0.000
133	A	299	ASP	-1	-0.744	-0.880	48.146	-6.397	-6.397	0.000	0.000	0.000	0.000
134	A	300	ASP	-1	-0.844	-0.908	43.205	-7.378	-7.378	0.000	0.000	0.000	0.000
135	A	301	ALA	0	0.010	-0.002	44.494	-0.145	-0.145	0.000	0.000	0.000	0.000
136	A	302	GLU	-1	-0.831	-0.919	45.731	-6.476	-6.476	0.000	0.000	0.000	0.000
137	A	303	VAL	0	-0.011	0.003	40.614	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	304	VAL	0	-0.007	0.006	40.855	-0.227	-0.227	0.000	0.000	0.000	0.000
139	A	305	ALA	0	-0.066	-0.035	41.096	-0.157	-0.157	0.000	0.000	0.000	0.000
140	A	306	GLY	0	-0.016	-0.013	41.009	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	307	LYS	1	0.834	0.923	36.906	7.826	7.826	0.000	0.000	0.000	0.000
142	A	308	LEU	0	0.005	0.005	35.788	-0.181	-0.181	0.000	0.000	0.000	0.000
143	A	309	TYR	0	-0.048	-0.062	25.613	-0.099	-0.099	0.000	0.000	0.000	0.000
144	A	310	ASP	-1	-0.752	-0.864	29.791	-10.364	-10.364	0.000	0.000	0.000	0.000
145	A	311	PRO	0	-0.026	-0.011	25.474	-0.257	-0.257	0.000	0.000	0.000	0.000
146	A	312	SER	0	-0.049	-0.018	25.033	-0.710	-0.710	0.000	0.000	0.000	0.000
147	A	313	THR	0	-0.021	-0.012	26.848	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	314	TRP	0	-0.008	-0.002	29.233	0.226	0.226	0.000	0.000	0.000	0.000
149	A	315	SER	0	0.018	0.009	25.214	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	316	MET	0	-0.018	-0.009	24.100	0.202	0.202	0.000	0.000	0.000	0.000
151	A	317	SER	0	-0.035	-0.026	21.011	-0.471	-0.471	0.000	0.000	0.000	0.000
152	A	318	ASP	-1	-0.825	-0.905	22.847	-12.111	-12.111	0.000	0.000	0.000	0.000
153	A	319	TYR	0	0.018	0.028	25.835	0.103	0.103	0.000	0.000	0.000	0.000
154	A	320	ALA	0	-0.064	-0.028	21.729	0.140	0.140	0.000	0.000	0.000	0.000
155	A	321	LYS	1	0.891	0.958	23.179	12.562	12.562	0.000	0.000	0.000	0.000
156	A	322	ASP	-1	-0.857	-0.922	24.417	-9.921	-9.921	0.000	0.000	0.000	0.000
157	A	323	ASN	0	-0.041	-0.023	26.696	0.353	0.353	0.000	0.000	0.000	0.000
158	A	324	SER	0	-0.097	-0.060	29.681	0.301	0.301	0.000	0.000	0.000	0.000
159	A	325	LYS	1	0.889	0.942	29.555	9.732	9.732	0.000	0.000	0.000	0.000
160	A	326	GLY	0	0.038	0.024	29.231	-0.231	-0.231	0.000	0.000	0.000	0.000
161	A	327	VAL	0	-0.035	-0.016	29.017	0.397	0.397	0.000	0.000	0.000	0.000
162	A	328	LYS	1	0.915	0.966	28.261	9.882	9.882	0.000	0.000	0.000	0.000
163	A	329	PRO	0	-0.005	-0.016	24.575	0.244	0.244	0.000	0.000	0.000	0.000
164	A	330	ASP	-1	-0.845	-0.910	27.455	-9.637	-9.637	0.000	0.000	0.000	0.000
165	A	331	PHE	0	-0.086	-0.056	23.399	0.154	0.154	0.000	0.000	0.000	0.000
166	A	332	GLU	-1	-0.807	-0.877	20.807	-13.775	-13.775	0.000	0.000	0.000	0.000
167	A	333	VAL	0	-0.006	0.006	16.792	0.276	0.276	0.000	0.000	0.000	0.000
168	A	334	GLN	0	-0.014	-0.007	15.405	-0.901	-0.901	0.000	0.000	0.000	0.000
169	A	335	ILE	0	-0.001	-0.015	10.468	0.210	0.210	0.000	0.000	0.000	0.000
170	A	336	PRO	0	-0.017	0.008	9.606	-1.322	-1.322	0.000	0.000	0.000	0.000
171	A	337	LEU	0	0.007	-0.005	5.712	-1.118	-1.118	0.000	0.000	0.000	0.000
172	A	338	SER	0	0.011	0.005	2.840	2.225	2.965	0.198	-0.365	-0.573	0.000
173	A	339	ASP	-1	-0.727	-0.867	2.288	-46.681	-44.947	4.198	-3.097	-2.834	-0.032
174	A	340	SER	0	-0.014	-0.018	2.611	-3.135	0.025	1.057	-1.457	-2.760	-0.010
175	A	341	LYS	1	0.854	0.931	3.320	32.306	32.276	0.039	0.286	-0.295	-0.001
176	A	342	GLY	0	-0.025	0.005	4.678	3.657	3.741	-0.001	-0.008	-0.076	0.000
177	A	343	GLY	0	-0.033	-0.008	5.609	3.535	3.535	0.000	0.000	0.000	0.000
178	A	344	GLN	0	-0.020	-0.024	6.248	-1.455	-1.455	0.000	0.000	0.000	0.000
179	A	345	ARG	1	0.890	0.963	7.286	28.898	28.898	0.000	0.000	0.000	0.000
180	A	346	THR	0	-0.018	-0.007	9.324	-0.158	-0.158	0.000	0.000	0.000	0.000
181	A	347	VAL	0	0.005	0.009	10.374	0.274	0.274	0.000	0.000	0.000	0.000
182	A	348	THR	0	-0.047	-0.028	12.940	0.886	0.886	0.000	0.000	0.000	0.000
183	A	349	LEU	0	0.006	0.010	16.482	-0.274	-0.274	0.000	0.000	0.000	0.000
184	A	350	SER	0	-0.024	-0.024	18.426	0.369	0.369	0.000	0.000	0.000	0.000
185	A	351	MET	0	-0.010	-0.017	21.950	-0.079	-0.079	0.000	0.000	0.000	0.000
186	A	352	LEU	0	0.025	0.008	24.928	0.270	0.270	0.000	0.000	0.000	0.000
187	A	353	LYS	1	0.810	0.922	28.675	9.201	9.201	0.000	0.000	0.000	0.000
188	A	354	GLY	0	0.003	-0.003	31.346	0.092	0.092	0.000	0.000	0.000	0.000
189	A	355	PRO	0	0.007	0.000	32.568	0.184	0.184	0.000	0.000	0.000	0.000
190	A	356	GLY	0	0.013	0.019	34.807	0.276	0.276	0.000	0.000	0.000	0.000
191	A	357	PRO	0	0.006	-0.025	35.117	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	358	ASN	0	-0.010	-0.004	32.556	-0.121	-0.121	0.000	0.000	0.000	0.000
193	A	359	GLN	0	0.074	0.056	30.622	-0.216	-0.216	0.000	0.000	0.000	0.000
194	A	360	TRP	0	0.001	-0.002	27.160	0.164	0.164	0.000	0.000	0.000	0.000
195	A	361	TYR	0	-0.023	-0.023	26.880	-0.253	-0.253	0.000	0.000	0.000	0.000
196	A	362	ALA	0	0.021	-0.002	21.841	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	363	GLU	-1	-0.668	-0.820	20.638	-13.172	-13.172	0.000	0.000	0.000	0.000
198	A	364	LEU	0	-0.008	0.011	14.289	-0.178	-0.178	0.000	0.000	0.000	0.000
199	A	365	ARG	1	0.877	0.916	16.330	15.011	15.011	0.000	0.000	0.000	0.000
200	A	366	ALA	0	0.035	0.021	12.594	-0.638	-0.638	0.000	0.000	0.000	0.000
201	A	367	LYS	1	0.977	0.988	14.121	17.614	17.614	0.000	0.000	0.000	0.000
202	A	368	PRO	0	0.018	0.003	16.135	-0.634	-0.634	0.000	0.000	0.000	0.000
203	A	369	GLY	0	-0.018	-0.006	17.841	0.276	0.276	0.000	0.000	0.000	0.000
204	A	370	ASP	-1	-0.903	-0.964	12.395	-22.247	-22.247	0.000	0.000	0.000	0.000
205	A	371	LEU	0	-0.081	-0.035	11.953	-2.257	-2.257	0.000	0.000	0.000	0.000
206	A	372	ALA	0	-0.001	-0.014	13.982	1.298	1.298	0.000	0.000	0.000	0.000
207	A	373	ASN	0	0.007	0.017	15.199	0.039	0.039	0.000	0.000	0.000	0.000
208	A	374	ASN	0	-0.008	-0.001	17.734	0.744	0.744	0.000	0.000	0.000	0.000
209	A	375	GLY	0	0.050	0.023	19.114	-0.270	-0.270	0.000	0.000	0.000	0.000
210	A	376	ASN	0	-0.048	-0.049	20.758	-0.817	-0.817	0.000	0.000	0.000	0.000
211	A	377	GLY	0	0.046	0.031	16.797	0.038	0.038	0.000	0.000	0.000	0.000
212	A	378	GLN	0	-0.070	-0.042	16.364	-1.250	-1.250	0.000	0.000	0.000	0.000
213	A	379	ILE	0	-0.070	-0.035	12.046	-0.619	-0.619	0.000	0.000	0.000	0.000
214	A	380	SER	0	-0.026	-0.028	15.757	-0.190	-0.190	0.000	0.000	0.000	0.000
215	A	381	THR	0	0.031	0.024	18.099	0.221	0.221	0.000	0.000	0.000	0.000
216	A	382	GLY	0	0.014	0.002	21.422	-0.233	-0.233	0.000	0.000	0.000	0.000
217	A	383	ILE	0	-0.003	0.011	23.355	0.143	0.143	0.000	0.000	0.000	0.000
218	A	384	ILE	0	-0.030	-0.009	21.762	-0.262	-0.262	0.000	0.000	0.000	0.000
219	A	385	GLU	-1	-0.883	-0.949	25.851	-9.536	-9.536	0.000	0.000	0.000	0.000
220	A	386	PHE	0	-0.003	-0.010	25.360	-0.331	-0.331	0.000	0.000	0.000	0.000
221	A	387	THR	0	-0.035	-0.030	29.947	0.285	0.285	0.000	0.000	0.000	0.000
222	A	388	THR	0	0.008	-0.003	32.807	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	389	ASP	-1	-0.919	-0.947	34.103	-8.388	-8.388	0.000	0.000	0.000	0.000
224	A	390	GLY	0	-0.041	-0.026	31.563	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	391	LYS	1	0.910	0.964	28.567	9.422	9.422	0.000	0.000	0.000	0.000
226	A	392	LEU	0	0.065	0.040	22.166	0.226	0.226	0.000	0.000	0.000	0.000
227	A	393	LYS	1	0.902	0.964	26.548	9.633	9.633	0.000	0.000	0.000	0.000
228	A	394	ASN	0	-0.030	-0.032	25.124	-0.284	-0.284	0.000	0.000	0.000	0.000
229	A	395	THR	0	0.056	0.022	20.371	0.248	0.248	0.000	0.000	0.000	0.000
230	A	396	GLY	0	0.067	0.044	22.420	-0.358	-0.358	0.000	0.000	0.000	0.000
231	A	397	SER	0	0.001	-0.002	21.958	-0.079	-0.079	0.000	0.000	0.000	0.000
232	A	398	LEU	0	-0.022	0.018	18.077	-0.534	-0.534	0.000	0.000	0.000	0.000
233	A	399	PHE	0	-0.001	0.002	14.522	-0.803	-0.803	0.000	0.000	0.000	0.000
234	A	400	GLY	0	0.009	0.016	17.025	-0.625	-0.625	0.000	0.000	0.000	0.000
235	A	401	THR	0	-0.025	-0.024	18.965	0.427	0.427	0.000	0.000	0.000	0.000
236	A	402	THR	0	-0.026	-0.018	14.084	0.188	0.188	0.000	0.000	0.000	0.000
237	A	403	SER	0	-0.009	0.010	16.939	0.676	0.676	0.000	0.000	0.000	0.000
238	A	404	PRO	0	-0.002	-0.017	13.890	-0.081	-0.081	0.000	0.000	0.000	0.000
239	A	405	THR	0	-0.003	-0.006	14.858	-0.570	-0.570	0.000	0.000	0.000	0.000
240	A	406	ALA	0	0.009	-0.004	10.514	-0.970	-0.970	0.000	0.000	0.000	0.000
241	A	407	ILE	0	-0.006	0.010	9.262	1.794	1.794	0.000	0.000	0.000	0.000
242	A	408	THR	0	0.044	0.009	6.918	-2.014	-2.014	0.000	0.000	0.000	0.000
243	A	409	ILE	0	-0.033	0.008	7.318	3.734	3.734	0.000	0.000	0.000	0.000
244	A	410	LYS	1	0.876	0.931	6.563	23.896	23.896	0.000	0.000	0.000	0.000
245	A	411	SER	0	0.026	-0.003	6.686	-1.445	-1.445	0.000	0.000	0.000	0.000
246	A	412	SER	0	-0.012	-0.003	7.644	2.763	2.763	0.000	0.000	0.000	0.000
247	A	413	GLY	0	0.027	0.011	10.448	-0.448	-0.448	0.000	0.000	0.000	0.000
248	A	414	TYR	0	-0.037	-0.012	10.416	1.113	1.113	0.000	0.000	0.000	0.000
249	A	415	ILE	0	0.024	0.009	12.447	1.138	1.138	0.000	0.000	0.000	0.000
250	A	416	ALA	0	-0.024	-0.015	15.833	-0.324	-0.324	0.000	0.000	0.000	0.000
251	A	417	PRO	0	-0.017	-0.008	16.072	0.915	0.915	0.000	0.000	0.000	0.000
252	A	418	THR	0	0.017	0.008	19.338	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	419	VAL	0	-0.039	-0.003	21.819	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	420	THR	0	-0.005	-0.012	23.741	0.574	0.574	0.000	0.000	0.000	0.000
255	A	421	PRO	0	0.020	-0.005	26.688	-0.158	-0.158	0.000	0.000	0.000	0.000
256	A	422	PRO	0	-0.029	0.015	28.226	0.286	0.286	0.000	0.000	0.000	0.000
257	A	423	ALA	0	-0.012	-0.007	24.007	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	424	VAL	0	0.040	0.012	24.834	0.280	0.280	0.000	0.000	0.000	0.000
259	A	425	GLN	0	0.002	-0.011	20.047	0.007	0.007	0.000	0.000	0.000	0.000
260	A	426	PRO	0	-0.020	-0.003	18.735	0.271	0.271	0.000	0.000	0.000	0.000
261	A	427	PRO	0	0.046	0.019	20.294	-0.070	-0.070	0.000	0.000	0.000	0.000
262	A	428	THR	0	-0.019	-0.016	16.632	-0.578	-0.578	0.000	0.000	0.000	0.000
263	A	429	PRO	0	0.001	0.019	13.066	0.130	0.130	0.000	0.000	0.000	0.000
264	A	430	PRO	0	0.044	0.020	12.062	0.151	0.151	0.000	0.000	0.000	0.000
265	A	431	THR	0	-0.034	-0.017	10.916	-2.564	-2.564	0.000	0.000	0.000	0.000
266	A	432	TRP	0	0.051	0.027	4.966	6.360	6.360	0.000	0.000	0.000	0.000
267	A	433	ALA	0	0.009	-0.002	10.319	1.122	1.122	0.000	0.000	0.000	0.000
268	A	434	ASP	-1	-0.902	-0.968	12.076	-21.209	-21.209	0.000	0.000	0.000	0.000
269	A	435	ALA	0	0.006	0.007	13.484	-0.757	-0.757	0.000	0.000	0.000	0.000
270	A	436	LEU	0	-0.045	-0.012	9.973	0.045	0.045	0.000	0.000	0.000	0.000
271	A	437	GLY	0	0.018	0.011	10.535	-0.950	-0.950	0.000	0.000	0.000	0.000
272	A	438	ILE	0	-0.072	-0.028	5.337	-0.830	-0.830	0.000	0.000	0.000	0.000
273	A	439	ASP	-1	-0.868	-0.946	2.895	-57.695	-56.784	0.118	-0.316	-0.713	-0.003
274	A	440	GLU	-1	-0.887	-0.953	4.029	-42.608	-41.881	0.001	-0.303	-0.425	-0.001
275	A	441	GLN	0	-0.107	-0.069	1.878	-48.314	-45.154	7.400	-5.117	-5.443	-0.069
276	A	442	GLU	-1	-0.946	-0.962	3.634	-25.567	-25.406	0.008	0.063	-0.232	0.000
277	A	443	VAL	0	-0.050	-0.031	5.164	-3.673	-3.637	-0.001	-0.005	-0.030	0.000
278	A	444	GLN	0	0.009	-0.002	7.258	5.078	5.078	0.000	0.000	0.000	0.000
279	A	445	ILE	0	-0.021	-0.023	10.507	-0.333	-0.333	0.000	0.000	0.000	0.000
280	A	446	ASP	-1	-0.834	-0.920	12.923	-15.725	-15.725	0.000	0.000	0.000	0.000
281	A	447	LEU	0	0.000	-0.010	15.734	0.403	0.403	0.000	0.000	0.000	0.000
282	A	448	ALA	0	-0.004	-0.007	18.927	0.877	0.877	0.000	0.000	0.000	0.000
283	A	449	SER	0	0.020	0.025	18.878	0.489	0.489	0.000	0.000	0.000	0.000
284	A	450	ALA	0	0.003	-0.006	20.857	0.419	0.419	0.000	0.000	0.000	0.000
285	A	451	ALA	0	-0.045	-0.024	22.000	0.401	0.401	0.000	0.000	0.000	0.000
286	A	452	GLY	0	0.006	0.007	21.583	0.340	0.340	0.000	0.000	0.000	0.000
287	A	453	GLY	0	-0.015	0.010	20.777	0.301	0.301	0.000	0.000	0.000	0.000
288	A	454	LEU	0	-0.018	-0.015	21.228	0.206	0.206	0.000	0.000	0.000	0.000
289	A	455	THR	0	-0.025	-0.034	22.928	0.196	0.196	0.000	0.000	0.000	0.000
290	A	456	GLN	0	0.005	-0.001	26.723	0.022	0.022	0.000	0.000	0.000	0.000
291	A	457	TYR	0	0.039	-0.002	29.249	0.401	0.401	0.000	0.000	0.000	0.000
292	A	458	ASN	0	0.020	0.015	32.508	-0.258	-0.258	0.000	0.000	0.000	0.000
293	A	459	SER	0	-0.034	-0.018	31.977	0.136	0.136	0.000	0.000	0.000	0.000
294	A	460	GLN	0	-0.006	-0.028	29.407	0.144	0.144	0.000	0.000	0.000	0.000
295	A	461	SER	0	0.037	0.036	27.563	-0.121	-0.121	0.000	0.000	0.000	0.000
296	A	462	VAL	0	-0.006	0.003	25.053	0.115	0.115	0.000	0.000	0.000	0.000
297	A	463	VAL	0	0.039	0.014	18.879	-0.199	-0.199	0.000	0.000	0.000	0.000
298	A	464	GLN	0	-0.042	-0.017	22.144	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	465	SER	0	-0.009	-0.006	18.033	-0.107	-0.107	0.000	0.000	0.000	0.000
300	A	466	VAL	0	0.048	0.026	12.716	-0.066	-0.066	0.000	0.000	0.000	0.000
301	A	467	ASN	0	-0.052	-0.009	13.525	0.207	0.207	0.000	0.000	0.000	0.000
302	A	468	THR	0	0.049	0.021	7.875	-0.595	-0.595	0.000	0.000	0.000	0.000
303	A	469	ASN	0	0.049	0.051	4.241	1.343	1.486	-0.001	-0.047	-0.095	0.000

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