FMO DATABASE

FMODB ID: YZMM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3669924.043957
FMO2-HF: Nuclear repulsion	3560786.030993
FMO2-HF: Total energy	-109138.012964
FMO2-MP2: Total energy	-109460.371975

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.
-243.209	-244.282	53.029	-23.766	-28.188	-0.254

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 : 0.810 / q_NPA : 0.893

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	0.010	3.320	-6.180	-3.343	0.043	-1.421	-1.460	0.002
4	A	170	ARG	1	0.846	0.919	5.439	22.668	22.668	0.000	0.000	0.000	0.000
5	A	171	VAL	0	0.000	0.001	8.610	-0.423	-0.423	0.000	0.000	0.000	0.000
6	A	172	GLY	0	-0.022	-0.003	10.992	0.628	0.628	0.000	0.000	0.000	0.000
7	A	173	VAL	0	-0.006	0.003	14.807	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	174	ASN	0	0.006	0.015	17.514	0.533	0.533	0.000	0.000	0.000	0.000
9	A	175	ALA	0	0.000	-0.013	20.775	0.100	0.100	0.000	0.000	0.000	0.000
10	A	176	ASN	0	0.010	0.040	23.136	0.095	0.095	0.000	0.000	0.000	0.000
11	A	177	LEU	0	0.004	0.004	24.547	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	178	ARG	1	0.869	0.913	28.214	8.595	8.595	0.000	0.000	0.000	0.000
13	A	179	SER	0	0.031	-0.001	32.034	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	180	GLU	-1	-0.909	-0.934	33.924	-7.787	-7.787	0.000	0.000	0.000	0.000
15	A	181	GLN	0	-0.065	-0.030	31.576	0.209	0.209	0.000	0.000	0.000	0.000
16	A	182	PRO	0	-0.033	-0.011	34.577	0.040	0.040	0.000	0.000	0.000	0.000
17	A	183	VAL	0	0.004	-0.006	34.777	-0.214	-0.214	0.000	0.000	0.000	0.000
18	A	184	ALA	0	0.065	0.039	33.280	0.239	0.239	0.000	0.000	0.000	0.000
19	A	185	ALA	0	0.045	0.009	35.249	0.022	0.022	0.000	0.000	0.000	0.000
20	A	186	ALA	0	0.018	0.017	33.648	0.106	0.106	0.000	0.000	0.000	0.000
21	A	187	VAL	0	-0.041	-0.022	31.656	-0.255	-0.255	0.000	0.000	0.000	0.000
22	A	188	SER	0	0.001	-0.024	34.636	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	189	TYR	0	0.036	0.041	38.336	0.149	0.149	0.000	0.000	0.000	0.000
24	A	190	LYS	1	0.763	0.878	40.666	6.720	6.720	0.000	0.000	0.000	0.000
25	A	191	VAL	0	0.039	0.024	44.256	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	192	GLY	0	0.043	0.031	46.399	0.152	0.152	0.000	0.000	0.000	0.000
27	A	193	THR	0	-0.029	-0.021	47.562	-0.127	-0.127	0.000	0.000	0.000	0.000
28	A	194	ALA	0	0.018	-0.003	47.422	0.013	0.013	0.000	0.000	0.000	0.000
29	A	195	GLY	0	-0.021	-0.015	49.265	0.097	0.097	0.000	0.000	0.000	0.000
30	A	196	SER	0	-0.015	0.013	51.960	0.145	0.145	0.000	0.000	0.000	0.000
31	A	197	PRO	0	-0.012	-0.021	51.693	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	198	SER	0	-0.021	-0.011	48.579	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	199	LYS	1	0.786	0.888	50.933	6.313	6.313	0.000	0.000	0.000	0.000
34	A	200	THR	0	0.000	-0.010	54.317	0.005	0.005	0.000	0.000	0.000	0.000
35	A	201	ASN	0	-0.041	-0.029	57.958	0.052	0.052	0.000	0.000	0.000	0.000
36	A	202	VAL	0	0.025	0.027	56.027	0.060	0.060	0.000	0.000	0.000	0.000
37	A	203	VAL	0	0.005	0.000	59.470	0.017	0.017	0.000	0.000	0.000	0.000
38	A	204	ASP	-1	-0.724	-0.836	60.428	-5.264	-5.264	0.000	0.000	0.000	0.000
39	A	205	SER	0	-0.005	-0.009	61.476	0.065	0.065	0.000	0.000	0.000	0.000
40	A	206	ALA	0	-0.073	-0.031	63.382	0.068	0.068	0.000	0.000	0.000	0.000
41	A	207	THR	0	-0.072	-0.038	65.400	0.108	0.108	0.000	0.000	0.000	0.000
42	A	208	ASN	0	-0.042	-0.026	63.289	0.086	0.086	0.000	0.000	0.000	0.000
43	A	209	SER	0	-0.005	0.000	62.852	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	210	HIS	1	0.763	0.850	57.890	5.470	5.470	0.000	0.000	0.000	0.000
45	A	211	ASN	0	-0.027	-0.012	57.013	0.008	0.008	0.000	0.000	0.000	0.000
46	A	212	TYR	0	0.014	0.000	52.447	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	213	ASP	-1	-0.800	-0.890	48.405	-6.538	-6.538	0.000	0.000	0.000	0.000
48	A	214	VAL	0	-0.009	-0.006	46.388	0.008	0.008	0.000	0.000	0.000	0.000
49	A	215	VAL	0	-0.023	-0.020	41.379	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	216	TYR	0	0.049	0.037	40.712	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	217	SER	0	-0.012	-0.016	37.168	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	218	SER	0	-0.021	-0.019	32.082	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	219	THR	0	0.051	0.027	32.820	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	220	GLY	0	0.002	0.002	29.393	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	221	ILE	0	-0.075	-0.043	27.899	-0.492	-0.492	0.000	0.000	0.000	0.000
56	A	222	ALA	0	-0.023	-0.012	26.713	0.276	0.276	0.000	0.000	0.000	0.000
57	A	223	ASN	0	0.016	0.026	28.836	0.312	0.312	0.000	0.000	0.000	0.000
58	A	224	PRO	0	-0.023	-0.001	31.141	-0.273	-0.273	0.000	0.000	0.000	0.000
59	A	225	VAL	0	0.037	0.008	32.531	-0.203	-0.203	0.000	0.000	0.000	0.000
60	A	226	SER	0	-0.044	-0.035	34.376	0.181	0.181	0.000	0.000	0.000	0.000
61	A	227	GLY	0	0.006	0.010	35.793	0.264	0.264	0.000	0.000	0.000	0.000
62	A	228	ASN	0	-0.021	-0.015	37.479	0.348	0.348	0.000	0.000	0.000	0.000
63	A	229	ASN	0	0.008	0.008	36.846	-0.513	-0.513	0.000	0.000	0.000	0.000
64	A	230	GLU	-1	-0.813	-0.904	36.125	-8.383	-8.383	0.000	0.000	0.000	0.000
65	A	231	TYR	0	0.019	0.001	36.235	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	232	LEU	0	-0.006	-0.005	36.140	0.187	0.187	0.000	0.000	0.000	0.000
67	A	233	VAL	0	0.001	-0.010	39.643	0.017	0.017	0.000	0.000	0.000	0.000
68	A	234	ASP	-1	-0.805	-0.878	42.907	-7.186	-7.186	0.000	0.000	0.000	0.000
69	A	235	ILE	0	0.016	0.016	44.893	0.036	0.036	0.000	0.000	0.000	0.000
70	A	236	LYS	1	0.869	0.926	44.225	7.197	7.197	0.000	0.000	0.000	0.000
71	A	237	GLU	-1	-0.768	-0.868	50.236	-5.562	-5.562	0.000	0.000	0.000	0.000
72	A	238	ASN	0	-0.031	-0.023	53.719	0.003	0.003	0.000	0.000	0.000	0.000
73	A	239	GLY	0	0.027	0.023	49.836	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	240	VAL	0	-0.039	-0.017	49.049	-0.167	-0.167	0.000	0.000	0.000	0.000
75	A	241	ILE	0	0.000	0.007	44.732	0.087	0.087	0.000	0.000	0.000	0.000
76	A	242	VAL	0	-0.013	-0.005	49.194	0.076	0.076	0.000	0.000	0.000	0.000
77	A	243	ALA	0	0.014	0.011	49.921	0.064	0.064	0.000	0.000	0.000	0.000
78	A	244	THR	0	-0.035	-0.042	44.282	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	245	GLY	0	0.007	0.013	43.574	0.117	0.117	0.000	0.000	0.000	0.000
80	A	246	LYS	1	0.782	0.887	37.627	8.284	8.284	0.000	0.000	0.000	0.000
81	A	247	VAL	0	0.003	0.002	41.441	0.221	0.221	0.000	0.000	0.000	0.000
82	A	248	ALA	0	-0.001	-0.001	40.782	-0.264	-0.264	0.000	0.000	0.000	0.000
83	A	249	TYR	0	0.010	0.004	41.207	0.163	0.163	0.000	0.000	0.000	0.000
84	A	250	ASP	-1	-0.763	-0.873	41.129	-7.844	-7.844	0.000	0.000	0.000	0.000
85	A	251	ALA	0	-0.042	-0.029	37.644	0.012	0.012	0.000	0.000	0.000	0.000
86	A	252	ALA	0	-0.099	-0.046	39.553	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	253	THR	0	-0.072	-0.070	41.978	0.060	0.060	0.000	0.000	0.000	0.000
88	A	254	ASN	0	-0.091	-0.059	41.879	0.189	0.189	0.000	0.000	0.000	0.000
89	A	255	GLU	-1	-0.852	-0.888	44.774	-6.521	-6.521	0.000	0.000	0.000	0.000
90	A	256	LEU	0	-0.058	-0.045	45.701	-0.200	-0.200	0.000	0.000	0.000	0.000
91	A	257	VAL	0	-0.013	0.005	44.214	0.147	0.147	0.000	0.000	0.000	0.000
92	A	258	SER	0	-0.080	-0.053	43.394	0.062	0.062	0.000	0.000	0.000	0.000
93	A	259	SER	0	0.026	0.006	45.200	-0.136	-0.136	0.000	0.000	0.000	0.000
94	A	260	THR	0	-0.002	-0.013	43.391	0.023	0.023	0.000	0.000	0.000	0.000
95	A	261	ILE	0	-0.005	0.020	45.795	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	262	ASP	-1	-0.683	-0.791	47.615	-6.049	-6.049	0.000	0.000	0.000	0.000
97	A	263	TYR	0	0.030	0.023	49.526	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	264	LYS	1	0.875	0.912	47.687	6.314	6.314	0.000	0.000	0.000	0.000
99	A	265	GLY	0	-0.017	-0.013	48.960	0.095	0.095	0.000	0.000	0.000	0.000
100	A	266	ALA	0	-0.065	-0.012	49.940	0.071	0.071	0.000	0.000	0.000	0.000
101	A	267	SER	0	-0.028	0.000	49.193	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	268	PRO	0	0.010	-0.003	49.917	0.112	0.112	0.000	0.000	0.000	0.000
103	A	269	VAL	0	0.004	-0.006	46.024	0.101	0.101	0.000	0.000	0.000	0.000
104	A	270	THR	0	-0.099	-0.059	49.210	0.014	0.014	0.000	0.000	0.000	0.000
105	A	271	GLY	0	0.009	0.017	49.296	0.083	0.083	0.000	0.000	0.000	0.000
106	A	272	SER	0	0.007	-0.010	50.321	0.079	0.079	0.000	0.000	0.000	0.000
107	A	273	MET	0	0.045	0.026	48.550	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	274	THR	0	0.014	0.005	51.998	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	275	THR	0	-0.036	0.001	54.142	0.026	0.026	0.000	0.000	0.000	0.000
110	A	276	THR	0	0.021	-0.008	50.889	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	277	ARG	1	0.829	0.879	53.077	6.098	6.098	0.000	0.000	0.000	0.000
112	A	278	ILE	0	0.000	-0.004	53.568	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	279	ASN	0	-0.037	-0.039	55.616	0.012	0.012	0.000	0.000	0.000	0.000
114	A	280	ALA	0	0.053	0.014	56.658	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	281	ALA	0	-0.054	-0.016	57.626	0.029	0.029	0.000	0.000	0.000	0.000
116	A	282	GLY	0	0.015	0.015	59.099	0.069	0.069	0.000	0.000	0.000	0.000
117	A	283	THR	0	-0.033	0.001	60.089	0.014	0.014	0.000	0.000	0.000	0.000
118	A	284	THR	0	-0.013	-0.012	56.814	-0.107	-0.107	0.000	0.000	0.000	0.000
119	A	285	VAL	0	0.033	0.017	54.735	0.110	0.110	0.000	0.000	0.000	0.000
120	A	286	ASN	0	-0.009	-0.027	55.799	-0.089	-0.089	0.000	0.000	0.000	0.000
121	A	287	LEU	0	-0.004	-0.013	49.777	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	288	ALA	0	0.011	0.016	52.174	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	289	ASP	-1	-0.844	-0.912	54.187	-5.608	-5.608	0.000	0.000	0.000	0.000
124	A	290	LEU	0	-0.053	-0.038	50.875	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	291	GLY	0	0.003	-0.002	50.411	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	292	ILE	0	-0.058	-0.019	46.805	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	293	VAL	0	0.021	0.004	48.379	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	294	ASN	0	-0.020	-0.020	49.753	0.217	0.217	0.000	0.000	0.000	0.000
129	A	295	ALA	0	0.009	0.005	52.465	0.010	0.010	0.000	0.000	0.000	0.000
130	A	296	SER	0	-0.091	-0.053	54.429	0.147	0.147	0.000	0.000	0.000	0.000
131	A	297	GLY	0	-0.008	-0.004	51.396	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	298	ALA	0	0.051	0.041	46.239	0.028	0.028	0.000	0.000	0.000	0.000
133	A	299	ASP	-1	-0.776	-0.886	47.450	-6.482	-6.482	0.000	0.000	0.000	0.000
134	A	300	ASP	-1	-0.827	-0.895	42.006	-7.637	-7.637	0.000	0.000	0.000	0.000
135	A	301	ALA	0	0.008	0.006	43.665	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	302	GLU	-1	-0.826	-0.904	44.876	-6.579	-6.579	0.000	0.000	0.000	0.000
137	A	303	VAL	0	-0.025	-0.004	39.615	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	304	VAL	0	0.006	0.005	39.929	-0.234	-0.234	0.000	0.000	0.000	0.000
139	A	305	ALA	0	-0.051	-0.030	40.538	-0.134	-0.134	0.000	0.000	0.000	0.000
140	A	306	GLY	0	0.003	-0.005	40.477	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	307	LYS	1	0.784	0.900	36.127	7.932	7.932	0.000	0.000	0.000	0.000
142	A	308	LEU	0	0.012	0.007	35.039	-0.215	-0.215	0.000	0.000	0.000	0.000
143	A	309	TYR	0	-0.042	-0.050	24.862	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	310	ASP	-1	-0.701	-0.825	28.927	-10.770	-10.770	0.000	0.000	0.000	0.000
145	A	311	PRO	0	-0.036	-0.012	24.584	-0.286	-0.286	0.000	0.000	0.000	0.000
146	A	312	SER	0	-0.033	-0.023	24.036	-0.770	-0.770	0.000	0.000	0.000	0.000
147	A	313	THR	0	-0.079	-0.041	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	314	TRP	0	-0.007	0.004	28.303	0.170	0.170	0.000	0.000	0.000	0.000
149	A	315	SER	0	0.014	-0.016	24.196	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	316	MET	0	-0.026	-0.015	23.303	0.239	0.239	0.000	0.000	0.000	0.000
151	A	317	SER	0	-0.029	-0.046	20.200	-0.509	-0.509	0.000	0.000	0.000	0.000
152	A	318	ASP	-1	-0.822	-0.872	21.800	-12.980	-12.980	0.000	0.000	0.000	0.000
153	A	319	TYR	0	0.030	0.023	24.851	0.158	0.158	0.000	0.000	0.000	0.000
154	A	320	ALA	0	-0.056	-0.031	21.079	0.134	0.134	0.000	0.000	0.000	0.000
155	A	321	LYS	1	0.832	0.918	22.113	13.575	13.575	0.000	0.000	0.000	0.000
156	A	322	ASP	-1	-0.798	-0.864	23.478	-10.352	-10.352	0.000	0.000	0.000	0.000
157	A	323	ASN	0	0.013	0.012	26.286	0.411	0.411	0.000	0.000	0.000	0.000
158	A	324	SER	0	-0.093	-0.058	29.068	0.356	0.356	0.000	0.000	0.000	0.000
159	A	325	LYS	1	0.795	0.876	28.762	10.373	10.373	0.000	0.000	0.000	0.000
160	A	326	GLY	0	0.027	0.020	28.189	-0.266	-0.266	0.000	0.000	0.000	0.000
161	A	327	VAL	0	-0.035	-0.014	28.127	0.431	0.431	0.000	0.000	0.000	0.000
162	A	328	LYS	1	0.890	0.945	27.588	10.487	10.487	0.000	0.000	0.000	0.000
163	A	329	PRO	0	-0.007	-0.013	24.246	0.281	0.281	0.000	0.000	0.000	0.000
164	A	330	ASP	-1	-0.818	-0.875	27.069	-9.773	-9.773	0.000	0.000	0.000	0.000
165	A	331	PHE	0	-0.079	-0.046	23.404	0.193	0.193	0.000	0.000	0.000	0.000
166	A	332	GLU	-1	-0.798	-0.860	20.833	-14.774	-14.774	0.000	0.000	0.000	0.000
167	A	333	VAL	0	-0.007	0.001	17.165	0.324	0.324	0.000	0.000	0.000	0.000
168	A	334	GLN	0	-0.020	-0.003	15.622	-1.096	-1.096	0.000	0.000	0.000	0.000
169	A	335	ILE	0	0.019	-0.005	10.307	0.300	0.300	0.000	0.000	0.000	0.000
170	A	336	PRO	0	-0.019	0.003	9.814	-1.358	-1.358	0.000	0.000	0.000	0.000
171	A	337	LEU	0	0.008	0.009	5.669	-0.925	-0.925	0.000	0.000	0.000	0.000
172	A	338	SER	0	0.014	0.004	2.879	1.492	2.026	0.173	-0.229	-0.477	0.000
173	A	339	ASP	-1	-0.730	-0.855	2.619	-49.533	-46.700	1.794	-2.103	-2.524	-0.023
174	A	340	SER	0	-0.049	-0.075	2.245	1.188	3.561	4.521	-2.095	-4.799	-0.018
175	A	341	LYS	1	0.803	0.904	3.287	40.467	40.286	0.127	0.513	-0.458	-0.001
176	A	342	GLY	0	-0.020	0.004	5.134	4.344	4.344	0.000	0.000	0.000	0.000
177	A	343	GLY	0	-0.019	0.001	6.142	3.189	3.189	0.000	0.000	0.000	0.000
178	A	344	GLN	0	-0.025	-0.030	6.298	-1.827	-1.827	0.000	0.000	0.000	0.000
179	A	345	ARG	1	0.808	0.896	6.571	33.282	33.282	0.000	0.000	0.000	0.000
180	A	346	THR	0	-0.010	-0.012	9.168	-0.548	-0.548	0.000	0.000	0.000	0.000
181	A	347	VAL	0	0.013	0.017	9.683	0.552	0.552	0.000	0.000	0.000	0.000
182	A	348	THR	0	-0.078	-0.053	12.495	1.371	1.371	0.000	0.000	0.000	0.000
183	A	349	LEU	0	0.015	0.024	16.019	-0.368	-0.368	0.000	0.000	0.000	0.000
184	A	350	SER	0	-0.011	-0.033	18.158	0.433	0.433	0.000	0.000	0.000	0.000
185	A	351	MET	0	-0.038	-0.032	21.425	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	352	LEU	0	0.045	0.016	24.599	0.266	0.266	0.000	0.000	0.000	0.000
187	A	353	LYS	1	0.814	0.910	28.308	9.243	9.243	0.000	0.000	0.000	0.000
188	A	354	GLY	0	0.022	0.012	31.226	0.105	0.105	0.000	0.000	0.000	0.000
189	A	355	PRO	0	0.013	0.006	32.304	0.183	0.183	0.000	0.000	0.000	0.000
190	A	356	GLY	0	0.023	0.025	34.792	0.254	0.254	0.000	0.000	0.000	0.000
191	A	357	PRO	0	-0.005	-0.025	35.237	-0.112	-0.112	0.000	0.000	0.000	0.000
192	A	358	ASN	0	-0.008	0.001	32.520	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	359	GLN	0	-0.002	0.007	30.740	-0.244	-0.244	0.000	0.000	0.000	0.000
194	A	360	TRP	0	0.001	-0.022	27.237	0.145	0.145	0.000	0.000	0.000	0.000
195	A	361	TYR	0	-0.009	-0.014	26.662	-0.170	-0.170	0.000	0.000	0.000	0.000
196	A	362	ALA	0	0.012	-0.002	21.794	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	363	GLU	-1	-0.642	-0.787	19.923	-13.740	-13.740	0.000	0.000	0.000	0.000
198	A	364	LEU	0	-0.017	0.011	14.071	-0.171	-0.171	0.000	0.000	0.000	0.000
199	A	365	ARG	1	0.885	0.915	15.171	16.110	16.110	0.000	0.000	0.000	0.000
200	A	366	ALA	0	0.029	0.013	11.691	-0.756	-0.756	0.000	0.000	0.000	0.000
201	A	367	LYS	1	0.879	0.923	13.315	20.943	20.943	0.000	0.000	0.000	0.000
202	A	368	PRO	0	0.033	0.010	15.202	-0.896	-0.896	0.000	0.000	0.000	0.000
203	A	369	GLY	0	-0.012	-0.003	16.749	0.242	0.242	0.000	0.000	0.000	0.000
204	A	370	ASP	-1	-0.826	-0.894	11.241	-24.608	-24.608	0.000	0.000	0.000	0.000
205	A	371	LEU	0	-0.042	-0.014	10.682	-2.956	-2.956	0.000	0.000	0.000	0.000
206	A	372	ALA	0	-0.003	-0.010	12.718	1.509	1.509	0.000	0.000	0.000	0.000
207	A	373	ASN	0	-0.008	0.004	14.148	0.205	0.205	0.000	0.000	0.000	0.000
208	A	374	ASN	0	-0.003	-0.008	16.201	1.121	1.121	0.000	0.000	0.000	0.000
209	A	375	GLY	0	0.058	0.031	17.885	-0.461	-0.461	0.000	0.000	0.000	0.000
210	A	376	ASN	0	-0.059	-0.053	19.732	-0.488	-0.488	0.000	0.000	0.000	0.000
211	A	377	GLY	0	0.045	0.037	15.713	0.054	0.054	0.000	0.000	0.000	0.000
212	A	378	GLN	0	-0.064	-0.036	15.163	-1.382	-1.382	0.000	0.000	0.000	0.000
213	A	379	ILE	0	-0.055	-0.027	11.211	-0.863	-0.863	0.000	0.000	0.000	0.000
214	A	380	SER	0	-0.018	-0.030	14.855	-0.213	-0.213	0.000	0.000	0.000	0.000
215	A	381	THR	0	0.014	0.014	17.519	0.220	0.220	0.000	0.000	0.000	0.000
216	A	382	GLY	0	0.034	0.021	21.011	-0.128	-0.128	0.000	0.000	0.000	0.000
217	A	383	ILE	0	-0.001	0.013	23.597	0.122	0.122	0.000	0.000	0.000	0.000
218	A	384	ILE	0	-0.021	-0.006	21.902	-0.275	-0.275	0.000	0.000	0.000	0.000
219	A	385	GLU	-1	-0.807	-0.888	25.993	-9.466	-9.466	0.000	0.000	0.000	0.000
220	A	386	PHE	0	0.015	0.006	25.244	-0.311	-0.311	0.000	0.000	0.000	0.000
221	A	387	THR	0	-0.045	-0.056	29.982	0.224	0.224	0.000	0.000	0.000	0.000
222	A	388	THR	0	-0.007	-0.013	32.927	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	389	ASP	-1	-0.828	-0.865	34.202	-8.974	-8.974	0.000	0.000	0.000	0.000
224	A	390	GLY	0	0.027	0.018	31.731	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	391	LYS	1	0.857	0.913	28.551	9.167	9.167	0.000	0.000	0.000	0.000
226	A	392	LEU	0	0.049	0.025	22.308	0.176	0.176	0.000	0.000	0.000	0.000
227	A	393	LYS	1	0.798	0.897	26.603	9.830	9.830	0.000	0.000	0.000	0.000
228	A	394	ASN	0	-0.036	-0.034	25.647	-0.304	-0.304	0.000	0.000	0.000	0.000
229	A	395	THR	0	0.055	0.022	20.920	0.064	0.064	0.000	0.000	0.000	0.000
230	A	396	GLY	0	0.048	0.031	22.776	-0.385	-0.385	0.000	0.000	0.000	0.000
231	A	397	SER	0	-0.019	-0.030	22.398	-0.144	-0.144	0.000	0.000	0.000	0.000
232	A	398	LEU	0	-0.039	0.013	18.110	-0.628	-0.628	0.000	0.000	0.000	0.000
233	A	399	PHE	0	0.022	0.018	14.978	-0.974	-0.974	0.000	0.000	0.000	0.000
234	A	400	GLY	0	0.017	0.015	17.444	-0.508	-0.508	0.000	0.000	0.000	0.000
235	A	401	THR	0	-0.035	-0.025	19.143	0.564	0.564	0.000	0.000	0.000	0.000
236	A	402	THR	0	-0.021	-0.008	14.598	0.207	0.207	0.000	0.000	0.000	0.000
237	A	403	SER	0	-0.005	0.010	17.806	0.606	0.606	0.000	0.000	0.000	0.000
238	A	404	PRO	0	-0.012	-0.021	14.943	0.017	0.017	0.000	0.000	0.000	0.000
239	A	405	THR	0	0.010	0.005	15.979	-0.445	-0.445	0.000	0.000	0.000	0.000
240	A	406	ALA	0	-0.014	-0.015	11.588	-0.936	-0.936	0.000	0.000	0.000	0.000
241	A	407	ILE	0	-0.003	0.010	9.441	1.635	1.635	0.000	0.000	0.000	0.000
242	A	408	THR	0	-0.001	-0.034	7.474	-1.998	-1.998	0.000	0.000	0.000	0.000
243	A	409	ILE	0	-0.034	0.007	6.544	3.221	3.221	0.000	0.000	0.000	0.000
244	A	410	LYS	1	0.854	0.897	5.942	22.703	22.703	0.000	0.000	0.000	0.000
245	A	411	SER	0	-0.029	-0.020	5.294	-3.432	-3.432	0.000	0.000	0.000	0.000
246	A	412	SER	0	-0.028	-0.013	6.282	3.772	3.772	0.000	0.000	0.000	0.000
247	A	413	GLY	0	0.043	0.021	8.582	-0.633	-0.633	0.000	0.000	0.000	0.000
248	A	414	TYR	0	-0.042	-0.012	9.509	1.515	1.515	0.000	0.000	0.000	0.000
249	A	415	ILE	0	0.011	0.002	11.435	1.321	1.321	0.000	0.000	0.000	0.000
250	A	416	ALA	0	-0.004	-0.003	15.046	-0.304	-0.304	0.000	0.000	0.000	0.000
251	A	417	PRO	0	-0.014	-0.010	16.047	0.938	0.938	0.000	0.000	0.000	0.000
252	A	418	THR	0	0.006	0.013	19.230	0.034	0.034	0.000	0.000	0.000	0.000
253	A	419	VAL	0	-0.032	-0.005	22.222	0.008	0.008	0.000	0.000	0.000	0.000
254	A	420	THR	0	0.008	-0.004	24.045	0.402	0.402	0.000	0.000	0.000	0.000
255	A	421	PRO	0	0.038	0.004	27.111	-0.112	-0.112	0.000	0.000	0.000	0.000
256	A	422	PRO	0	-0.039	-0.002	28.934	0.199	0.199	0.000	0.000	0.000	0.000
257	A	423	ALA	0	-0.023	0.000	24.822	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	424	VAL	0	0.029	0.003	25.478	0.239	0.239	0.000	0.000	0.000	0.000
259	A	425	GLN	0	0.009	-0.008	20.069	0.073	0.073	0.000	0.000	0.000	0.000
260	A	426	PRO	0	-0.007	-0.003	18.759	0.226	0.226	0.000	0.000	0.000	0.000
261	A	427	PRO	0	0.024	0.009	20.261	-0.147	-0.147	0.000	0.000	0.000	0.000
262	A	428	THR	0	-0.002	-0.005	15.921	-0.619	-0.619	0.000	0.000	0.000	0.000
263	A	429	PRO	0	0.038	0.035	13.043	0.053	0.053	0.000	0.000	0.000	0.000
264	A	430	PRO	0	0.021	0.022	11.453	-0.253	-0.253	0.000	0.000	0.000	0.000
265	A	431	THR	0	-0.033	-0.020	9.543	-2.774	-2.774	0.000	0.000	0.000	0.000
266	A	432	TRP	0	0.052	0.014	3.994	8.425	8.603	-0.001	-0.009	-0.168	0.000
267	A	433	ALA	0	0.007	-0.001	8.905	1.589	1.589	0.000	0.000	0.000	0.000
268	A	434	ASP	-1	-0.915	-0.960	10.546	-23.816	-23.816	0.000	0.000	0.000	0.000
269	A	435	ALA	0	0.037	0.011	11.634	-1.364	-1.364	0.000	0.000	0.000	0.000
270	A	436	LEU	0	-0.028	0.005	8.702	0.355	0.355	0.000	0.000	0.000	0.000
271	A	437	GLY	0	0.009	0.009	9.173	-1.356	-1.356	0.000	0.000	0.000	0.000
272	A	438	ILE	0	-0.040	-0.022	4.144	-0.203	-0.030	-0.001	-0.012	-0.161	0.000
273	A	439	ASP	-1	-0.716	-0.822	1.685	-108.513	-114.369	17.594	-6.788	-4.950	-0.078
274	A	440	GLU	-1	-0.795	-0.883	1.799	-69.409	-70.875	11.073	-5.664	-3.943	-0.068
275	A	441	GLN	0	-0.091	-0.065	1.835	-43.985	-46.964	17.672	-5.867	-8.824	-0.067
276	A	442	GLU	-1	-0.876	-0.905	3.489	-21.270	-21.076	0.035	0.056	-0.284	-0.001
277	A	443	VAL	0	-0.038	-0.030	5.461	-3.307	-3.307	0.000	0.000	0.000	0.000
278	A	444	GLN	0	0.020	0.004	7.757	3.847	3.847	0.000	0.000	0.000	0.000
279	A	445	ILE	0	-0.004	-0.016	10.683	-0.579	-0.579	0.000	0.000	0.000	0.000
280	A	446	ASP	-1	-0.808	-0.886	13.109	-15.007	-15.007	0.000	0.000	0.000	0.000
281	A	447	LEU	0	0.027	0.003	15.949	0.086	0.086	0.000	0.000	0.000	0.000
282	A	448	ALA	0	0.007	-0.007	19.174	0.778	0.778	0.000	0.000	0.000	0.000
283	A	449	SER	0	-0.016	0.010	19.031	0.588	0.588	0.000	0.000	0.000	0.000
284	A	450	ALA	0	0.023	-0.006	21.095	0.309	0.309	0.000	0.000	0.000	0.000
285	A	451	ALA	0	-0.045	-0.014	21.448	0.464	0.464	0.000	0.000	0.000	0.000
286	A	452	GLY	0	-0.002	-0.008	22.281	0.158	0.158	0.000	0.000	0.000	0.000
287	A	453	GLY	0	-0.039	0.013	20.643	0.296	0.296	0.000	0.000	0.000	0.000
288	A	454	LEU	0	-0.015	-0.017	21.103	0.188	0.188	0.000	0.000	0.000	0.000
289	A	455	THR	0	-0.033	-0.038	22.895	0.210	0.210	0.000	0.000	0.000	0.000
290	A	456	GLN	0	-0.020	-0.013	26.737	-0.145	-0.145	0.000	0.000	0.000	0.000
291	A	457	TYR	0	0.038	0.013	28.975	0.464	0.464	0.000	0.000	0.000	0.000
292	A	458	ASN	0	-0.003	0.002	32.617	-0.292	-0.292	0.000	0.000	0.000	0.000
293	A	459	SER	0	-0.042	-0.021	31.805	0.144	0.144	0.000	0.000	0.000	0.000
294	A	460	GLN	0	0.013	-0.015	29.697	0.176	0.176	0.000	0.000	0.000	0.000
295	A	461	SER	0	0.025	0.022	27.960	-0.122	-0.122	0.000	0.000	0.000	0.000
296	A	462	VAL	0	-0.009	-0.003	25.424	0.064	0.064	0.000	0.000	0.000	0.000
297	A	463	VAL	0	0.031	0.015	19.094	-0.143	-0.143	0.000	0.000	0.000	0.000
298	A	464	GLN	0	-0.021	-0.011	22.383	0.148	0.148	0.000	0.000	0.000	0.000
299	A	465	SER	0	-0.004	-0.007	17.807	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	466	VAL	0	0.013	0.012	13.081	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	467	ASN	0	-0.049	-0.014	12.984	0.502	0.502	0.000	0.000	0.000	0.000
302	A	468	THR	0	0.055	0.008	7.488	-0.367	-0.367	0.000	0.000	0.000	0.000
303	A	469	ASN	0	0.018	0.031	3.986	1.303	1.590	-0.001	-0.147	-0.140	0.000

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