FMO DATABASE

FMODB ID: K9GZ3

Calculation Name: 1SIG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SIG

Chain ID: A

ChEMBL ID:

UniProt ID: P00579

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4504405.267456
FMO2-HF: Nuclear repulsion	4376074.443865
FMO2-HF: Total energy	-128330.823591
FMO2-MP2: Total energy	-128702.795724

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:113:MET)

Summations of interaction energy for fragment #1(A:113:MET)

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.
-16.391	-6.987	3.507	-4.767	-8.145	-0.003

Interaction energy analysis for fragmet #1(A:113:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.029

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	115	GLY	0	0.070	0.062	3.788	-4.529	0.756	-0.061	-3.045	-2.180	-0.004
4	A	116	GLU	-1	-0.876	-0.960	4.945	0.274	0.274	0.000	0.000	0.000	0.000
5	A	117	ILE	0	-0.033	-0.024	2.234	-0.269	0.344	1.058	-0.284	-1.388	-0.002
6	A	118	ASP	-1	-0.868	-0.950	5.459	-1.275	-1.275	0.000	0.000	0.000	0.000
7	A	119	ILE	0	-0.024	0.017	8.747	0.252	0.252	0.000	0.000	0.000	0.000
8	A	120	ALA	0	-0.003	0.000	7.498	0.189	0.189	0.000	0.000	0.000	0.000
9	A	121	LYS	1	0.956	0.971	8.239	0.968	0.968	0.000	0.000	0.000	0.000
10	A	122	ARG	1	0.843	0.906	11.107	0.786	0.786	0.000	0.000	0.000	0.000
11	A	123	ILE	0	-0.016	-0.013	11.228	0.080	0.080	0.000	0.000	0.000	0.000
12	A	124	GLU	-1	-0.874	-0.959	11.597	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	125	ASP	-1	-0.799	-0.885	14.502	-0.254	-0.254	0.000	0.000	0.000	0.000
14	A	126	GLY	0	-0.025	-0.013	17.214	0.033	0.033	0.000	0.000	0.000	0.000
15	A	127	ILE	0	0.014	-0.014	15.991	0.027	0.027	0.000	0.000	0.000	0.000
16	A	128	ASN	0	0.070	0.040	17.159	0.058	0.058	0.000	0.000	0.000	0.000
17	A	129	GLN	0	0.002	0.013	20.454	0.036	0.036	0.000	0.000	0.000	0.000
18	A	130	VAL	0	-0.025	0.025	22.668	0.013	0.013	0.000	0.000	0.000	0.000
19	A	131	GLN	0	0.048	0.016	20.438	0.022	0.022	0.000	0.000	0.000	0.000
20	A	132	CYS	0	-0.060	-0.038	23.708	0.010	0.010	0.000	0.000	0.000	0.000
21	A	133	SER	0	0.010	-0.014	26.377	0.003	0.003	0.000	0.000	0.000	0.000
22	A	134	VAL	0	-0.031	-0.018	26.748	0.007	0.007	0.000	0.000	0.000	0.000
23	A	135	ALA	0	0.000	0.003	28.450	0.005	0.005	0.000	0.000	0.000	0.000
24	A	136	GLU	-1	-0.842	-0.892	30.265	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	137	TYR	0	-0.011	-0.017	32.670	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	138	PRO	0	0.046	0.019	34.624	0.006	0.006	0.000	0.000	0.000	0.000
27	A	139	GLU	-1	-0.849	-0.946	37.246	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	140	ALA	0	-0.047	-0.018	31.961	0.005	0.005	0.000	0.000	0.000	0.000
29	A	141	ILE	0	-0.024	-0.009	33.302	0.007	0.007	0.000	0.000	0.000	0.000
30	A	142	THR	0	0.018	0.001	35.376	0.005	0.005	0.000	0.000	0.000	0.000
31	A	143	TYR	0	0.013	-0.020	32.094	0.004	0.004	0.000	0.000	0.000	0.000
32	A	144	LEU	0	-0.018	0.001	30.891	0.006	0.006	0.000	0.000	0.000	0.000
33	A	145	LEU	0	-0.029	-0.030	34.473	0.006	0.006	0.000	0.000	0.000	0.000
34	A	146	GLU	-1	-0.979	-0.988	37.531	0.016	0.016	0.000	0.000	0.000	0.000
35	A	147	GLN	0	-0.040	-0.021	34.366	0.008	0.008	0.000	0.000	0.000	0.000
36	A	148	TYR	0	0.072	0.042	34.551	0.006	0.006	0.000	0.000	0.000	0.000
37	A	149	ASN	0	-0.036	-0.015	36.972	0.005	0.005	0.000	0.000	0.000	0.000
38	A	150	ARG	1	0.936	0.964	37.362	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	151	VAL	0	-0.042	-0.019	34.842	0.004	0.004	0.000	0.000	0.000	0.000
40	A	152	GLU	-1	-0.902	-0.958	37.790	0.053	0.053	0.000	0.000	0.000	0.000
41	A	153	ALA	0	-0.087	-0.018	40.567	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	154	GLU	-1	-0.990	-0.993	37.810	0.078	0.078	0.000	0.000	0.000	0.000
43	A	155	GLU	-1	-0.924	-0.962	40.219	0.046	0.046	0.000	0.000	0.000	0.000
44	A	156	ALA	0	-0.109	-0.071	35.354	0.002	0.002	0.000	0.000	0.000	0.000
45	A	157	ARG	1	1.063	1.047	31.067	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	158	LEU	0	0.076	0.012	30.528	0.001	0.001	0.000	0.000	0.000	0.000
47	A	159	SER	0	-0.058	-0.024	26.995	0.000	0.000	0.000	0.000	0.000	0.000
48	A	160	ASP	-1	-0.896	-0.930	27.416	0.114	0.114	0.000	0.000	0.000	0.000
49	A	161	LEU	0	-0.079	-0.025	29.329	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	162	ILE	0	-0.019	-0.019	26.488	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	163	THR	0	-0.043	-0.038	20.780	0.014	0.014	0.000	0.000	0.000	0.000
52	A	164	GLY	0	-0.001	-0.013	24.099	0.018	0.018	0.000	0.000	0.000	0.000
53	A	165	PHE	0	-0.016	-0.015	24.654	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	166	VAL	0	-0.051	-0.002	21.902	0.016	0.016	0.000	0.000	0.000	0.000
55	A	167	ASP	-1	-0.862	-0.949	23.327	0.066	0.066	0.000	0.000	0.000	0.000
56	A	168	PRO	0	-0.082	-0.036	25.385	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	169	ASN	0	0.003	0.002	22.908	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	170	ALA	0	-0.060	-0.029	21.208	0.005	0.005	0.000	0.000	0.000	0.000
59	A	171	GLU	-1	-0.943	-0.974	19.741	-0.165	-0.165	0.000	0.000	0.000	0.000
60	A	172	GLU	-1	-0.972	-0.991	19.090	0.028	0.028	0.000	0.000	0.000	0.000
61	A	173	ASP	-1	-0.924	-0.936	15.311	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	174	LEU	0	-0.003	-0.022	15.361	0.036	0.036	0.000	0.000	0.000	0.000
63	A	175	ALA	0	-0.032	-0.016	12.691	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	176	PRO	0	-0.030	-0.008	14.489	0.032	0.032	0.000	0.000	0.000	0.000
65	A	177	THR	0	0.026	0.018	16.628	0.017	0.017	0.000	0.000	0.000	0.000
66	A	178	ALA	0	-0.006	0.024	19.315	0.016	0.016	0.000	0.000	0.000	0.000
67	A	179	THR	0	-0.017	-0.048	15.861	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	180	HIS	0	-0.015	-0.012	18.331	0.003	0.003	0.000	0.000	0.000	0.000
69	A	181	VAL	0	0.015	0.026	19.645	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	182	GLY	0	-0.063	-0.051	19.448	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	183	SER	0	0.010	0.001	19.474	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	184	GLU	-1	-0.987	-1.009	20.347	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	185	LEU	0	-0.050	-0.009	19.912	0.012	0.012	0.000	0.000	0.000	0.000
74	A	186	SER	0	0.050	0.022	23.329	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	187	GLN	0	-0.008	-0.037	26.342	0.012	0.012	0.000	0.000	0.000	0.000
76	A	188	GLU	-1	-0.901	-0.924	28.077	0.057	0.057	0.000	0.000	0.000	0.000
77	A	189	ASP	-1	-0.954	-0.965	24.768	0.088	0.088	0.000	0.000	0.000	0.000
78	A	190	LEU	0	-0.187	-0.094	21.976	0.018	0.018	0.000	0.000	0.000	0.000
79	A	191	ASP	-1	-1.015	-0.997	24.741	0.082	0.082	0.000	0.000	0.000	0.000
80	A	212	ILE	0	-0.058	-0.039	26.626	0.002	0.002	0.000	0.000	0.000	0.000
81	A	213	ASP	-1	-0.866	-0.931	28.620	0.124	0.124	0.000	0.000	0.000	0.000
82	A	214	PRO	0	-0.038	-0.038	31.511	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	215	GLU	-1	-0.916	-0.964	34.704	0.064	0.064	0.000	0.000	0.000	0.000
84	A	216	LEU	0	0.076	0.059	28.596	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	217	ALA	0	-0.023	-0.026	31.726	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	218	ARG	1	0.929	0.971	32.888	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	219	GLU	-1	-0.963	-0.962	34.774	0.047	0.047	0.000	0.000	0.000	0.000
88	A	220	LYS	1	0.924	0.951	30.021	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	221	PHE	0	0.014	-0.003	31.639	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	222	ALA	0	-0.014	0.004	35.507	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	223	GLU	-1	-0.901	-0.963	33.466	0.016	0.016	0.000	0.000	0.000	0.000
92	A	224	LEU	0	-0.032	-0.005	33.319	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	225	ARG	1	0.945	0.951	36.275	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	226	ALA	0	0.000	-0.005	39.800	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	227	GLN	0	0.054	0.036	37.018	0.000	0.000	0.000	0.000	0.000	0.000
96	A	228	TYR	0	0.014	0.013	39.070	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	229	VAL	0	-0.124	-0.075	40.430	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	230	VAL	0	0.095	0.077	41.746	0.000	0.000	0.000	0.000	0.000	0.000
99	A	231	THR	0	0.023	-0.008	40.047	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	232	ARG	1	0.849	0.916	42.776	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	233	ASP	-1	-0.884	-0.931	44.978	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	234	THR	0	-0.027	-0.005	44.542	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	235	ILE	0	-0.010	0.004	42.722	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	236	LYS	1	0.900	0.946	46.622	0.008	0.008	0.000	0.000	0.000	0.000
105	A	237	ALA	0	-0.015	0.002	49.891	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	238	LYN	0	0.064	0.012	46.699	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.057	0.057	47.866	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	240	ARG	1	0.848	0.901	47.939	0.025	0.025	0.000	0.000	0.000	0.000
109	A	241	SER	0	-0.036	-0.011	49.009	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	242	HIS	0	0.048	0.006	44.303	0.000	0.000	0.000	0.000	0.000	0.000
111	A	243	ALA	0	-0.010	-0.002	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	244	THR	0	0.044	0.026	42.136	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	245	ALA	0	0.035	0.012	42.531	0.001	0.001	0.000	0.000	0.000	0.000
114	A	246	GLN	0	0.005	0.000	37.593	0.004	0.004	0.000	0.000	0.000	0.000
115	A	247	GLU	-1	-0.933	-0.966	37.898	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	248	GLU	-1	-0.930	-0.966	37.686	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	249	ILE	0	-0.051	-0.019	36.899	0.003	0.003	0.000	0.000	0.000	0.000
118	A	250	LEU	0	-0.002	-0.008	32.833	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	251	LYS	1	0.961	0.981	33.104	0.027	0.027	0.000	0.000	0.000	0.000
120	A	252	LEU	0	-0.005	0.003	33.774	0.004	0.004	0.000	0.000	0.000	0.000
121	A	253	SER	0	0.004	-0.015	31.389	0.004	0.004	0.000	0.000	0.000	0.000
122	A	254	GLU	-1	-0.910	-0.968	28.290	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	255	VAL	0	-0.030	0.005	29.368	0.005	0.005	0.000	0.000	0.000	0.000
124	A	256	PHE	0	-0.006	-0.011	28.762	0.008	0.008	0.000	0.000	0.000	0.000
125	A	257	LYS	1	0.890	0.937	25.211	0.073	0.073	0.000	0.000	0.000	0.000
126	A	258	GLN	0	0.042	0.043	25.100	0.008	0.008	0.000	0.000	0.000	0.000
127	A	259	PHE	0	-0.011	-0.002	25.790	0.016	0.016	0.000	0.000	0.000	0.000
128	A	260	ARG	1	0.929	0.979	16.760	-0.110	-0.110	0.000	0.000	0.000	0.000
129	A	261	LEU	0	0.014	0.008	23.749	0.018	0.018	0.000	0.000	0.000	0.000
130	A	262	VAL	0	0.025	0.026	23.560	0.002	0.002	0.000	0.000	0.000	0.000
131	A	263	PRO	0	-0.005	-0.014	20.757	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	264	LYS	1	1.029	0.991	23.374	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	265	GLN	0	0.023	0.046	26.804	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	266	PHE	0	-0.001	-0.005	23.426	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	267	ASP	-1	-0.793	-0.899	25.158	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	268	TYR	0	-0.019	0.009	27.579	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	269	LEU	0	-0.015	-0.007	29.235	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	270	VAL	0	0.057	0.002	25.997	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	271	ASN	0	-0.024	-0.003	29.361	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	272	SER	0	-0.039	-0.013	31.798	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	273	MET	0	0.003	0.004	29.410	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	274	ARG	1	0.917	0.959	27.305	0.051	0.051	0.000	0.000	0.000	0.000
143	A	275	VAL	0	0.021	0.016	34.001	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	276	MET	0	-0.024	0.029	37.120	0.000	0.000	0.000	0.000	0.000	0.000
145	A	277	MET	0	-0.007	0.003	35.455	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	278	ASP	-1	-0.854	-0.932	37.237	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	279	ARG	1	0.773	0.866	39.377	0.021	0.021	0.000	0.000	0.000	0.000
148	A	280	VAL	0	0.039	0.025	40.735	0.000	0.000	0.000	0.000	0.000	0.000
149	A	281	ARG	1	0.883	0.925	35.842	0.058	0.058	0.000	0.000	0.000	0.000
150	A	282	THR	0	-0.087	-0.041	42.217	0.000	0.000	0.000	0.000	0.000	0.000
151	A	283	GLN	0	0.029	-0.006	44.925	0.001	0.001	0.000	0.000	0.000	0.000
152	A	284	GLU	-1	-0.809	-0.901	43.446	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	285	ARG	1	0.928	0.966	43.845	0.053	0.053	0.000	0.000	0.000	0.000
154	A	286	LEU	0	-0.073	-0.017	46.885	0.000	0.000	0.000	0.000	0.000	0.000
155	A	287	ILE	0	0.080	0.035	49.777	0.000	0.000	0.000	0.000	0.000	0.000
156	A	288	MET	0	-0.020	0.002	47.959	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	289	LYS	1	0.949	0.986	50.874	0.034	0.034	0.000	0.000	0.000	0.000
158	A	290	LEU	0	0.021	0.021	52.409	0.001	0.001	0.000	0.000	0.000	0.000
159	A	291	CYS	0	0.035	0.015	54.352	0.001	0.001	0.000	0.000	0.000	0.000
160	A	292	VAL	0	-0.043	-0.036	51.817	0.000	0.000	0.000	0.000	0.000	0.000
161	A	293	GLU	-1	-1.035	-1.013	53.814	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	294	GLN	0	-0.034	-0.010	55.831	0.000	0.000	0.000	0.000	0.000	0.000
163	A	295	CYS	0	-0.035	-0.013	58.433	0.002	0.002	0.000	0.000	0.000	0.000
164	A	296	LYS	1	0.917	0.965	58.031	0.041	0.041	0.000	0.000	0.000	0.000
165	A	297	MET	0	0.008	0.027	56.198	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	298	PRO	0	-0.004	-0.006	55.623	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	299	LYS	1	1.000	0.977	47.692	0.064	0.064	0.000	0.000	0.000	0.000
168	A	300	LYS	1	0.965	0.984	50.978	0.067	0.067	0.000	0.000	0.000	0.000
169	A	301	ASN	0	0.043	0.016	52.454	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	302	PHE	0	0.110	0.051	48.841	0.000	0.000	0.000	0.000	0.000	0.000
171	A	303	ILE	0	-0.040	-0.017	47.116	0.000	0.000	0.000	0.000	0.000	0.000
172	A	304	THR	0	-0.032	-0.002	49.796	0.000	0.000	0.000	0.000	0.000	0.000
173	A	305	LEU	0	-0.021	0.006	51.842	0.000	0.000	0.000	0.000	0.000	0.000
174	A	306	PHE	0	0.011	0.018	47.158	0.001	0.001	0.000	0.000	0.000	0.000
175	A	307	THR	0	-0.064	-0.079	45.472	0.000	0.000	0.000	0.000	0.000	0.000
176	A	308	GLY	0	-0.010	0.018	46.963	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	309	ASN	0	0.000	-0.020	47.388	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	310	GLH	0	-0.034	-0.019	44.822	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	311	THR	0	0.072	0.038	48.129	0.001	0.001	0.000	0.000	0.000	0.000
180	A	312	SER	0	-0.013	0.015	50.932	0.003	0.003	0.000	0.000	0.000	0.000
181	A	313	ASP	-1	-0.820	-0.918	54.556	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	314	THR	0	-0.049	-0.037	55.785	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	315	TRP	0	-0.005	-0.004	53.401	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	316	PHE	0	0.044	0.031	56.357	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	317	ASN	0	0.064	0.016	58.169	0.000	0.000	0.000	0.000	0.000	0.000
186	A	318	ALA	0	0.026	0.021	59.161	0.001	0.001	0.000	0.000	0.000	0.000
187	A	319	ALA	0	-0.008	-0.018	58.548	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	320	ILE	0	-0.026	0.002	60.513	0.000	0.000	0.000	0.000	0.000	0.000
189	A	321	ALA	0	0.016	0.003	63.822	0.000	0.000	0.000	0.000	0.000	0.000
190	A	322	MET	0	-0.052	-0.012	59.298	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	323	ASN	0	-0.053	-0.036	64.437	0.000	0.000	0.000	0.000	0.000	0.000
192	A	324	LYS	1	0.960	0.989	63.605	0.038	0.038	0.000	0.000	0.000	0.000
193	A	325	PRO	0	0.016	-0.004	64.904	0.001	0.001	0.000	0.000	0.000	0.000
194	A	326	TRP	0	0.008	-0.019	59.969	0.001	0.001	0.000	0.000	0.000	0.000
195	A	327	SER	0	-0.025	-0.004	62.829	0.000	0.000	0.000	0.000	0.000	0.000
196	A	328	GLU	-1	-0.887	-0.944	64.389	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	329	LYS	1	0.949	0.970	63.911	0.031	0.031	0.000	0.000	0.000	0.000
198	A	330	LEU	0	-0.026	0.000	59.073	0.000	0.000	0.000	0.000	0.000	0.000
199	A	331	HIS	0	0.070	0.026	62.224	0.001	0.001	0.000	0.000	0.000	0.000
200	A	332	ASP	-1	-0.975	-0.974	63.852	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	333	VAL	0	-0.082	-0.058	57.964	0.000	0.000	0.000	0.000	0.000	0.000
202	A	334	SER	0	0.035	0.011	59.191	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	335	GLU	-1	-0.902	-0.947	59.456	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	336	GLU	-1	-0.959	-0.972	55.845	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	337	VAL	0	-0.017	-0.015	54.944	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	338	HIS	1	0.875	0.931	54.978	0.022	0.022	0.000	0.000	0.000	0.000
207	A	339	ARG	1	0.971	0.959	54.905	0.017	0.017	0.000	0.000	0.000	0.000
208	A	340	ALA	0	-0.014	0.021	50.942	0.001	0.001	0.000	0.000	0.000	0.000
209	A	341	LEU	0	0.008	0.005	50.855	0.000	0.000	0.000	0.000	0.000	0.000
210	A	342	GLN	0	0.048	0.031	51.693	0.000	0.000	0.000	0.000	0.000	0.000
211	A	343	LYS	1	0.874	0.938	49.020	0.022	0.022	0.000	0.000	0.000	0.000
212	A	344	LEU	0	-0.058	-0.027	45.625	0.000	0.000	0.000	0.000	0.000	0.000
213	A	345	GLN	0	0.041	-0.017	47.013	0.001	0.001	0.000	0.000	0.000	0.000
214	A	346	GLN	0	0.006	0.026	48.254	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	347	ILE	0	0.007	0.004	42.392	0.001	0.001	0.000	0.000	0.000	0.000
216	A	348	GLU	-1	-0.825	-0.887	43.710	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	349	GLU	-1	-0.978	-0.990	44.787	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	350	GLU	-1	-0.914	-0.929	43.399	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	351	THR	0	-0.039	-0.066	39.715	0.000	0.000	0.000	0.000	0.000	0.000
220	A	352	GLY	0	-0.004	0.007	40.591	0.000	0.000	0.000	0.000	0.000	0.000
221	A	353	LEU	0	-0.106	-0.054	37.259	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	354	THR	0	0.037	0.009	41.912	0.000	0.000	0.000	0.000	0.000	0.000
223	A	355	ILE	0	-0.006	-0.027	41.654	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	356	GLU	-1	-0.909	-0.973	40.904	-0.071	-0.071	0.000	0.000	0.000	0.000
225	A	357	GLN	0	0.078	0.060	38.441	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	358	VAL	0	0.045	0.033	36.815	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	359	LYS	1	0.879	0.936	36.020	0.063	0.063	0.000	0.000	0.000	0.000
228	A	360	ASP	-1	-0.898	-0.932	35.204	-0.093	-0.093	0.000	0.000	0.000	0.000
229	A	361	ILE	0	0.020	0.005	31.671	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	362	ASN	0	0.011	-0.001	30.945	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	363	ARG	1	0.914	0.987	30.811	0.124	0.124	0.000	0.000	0.000	0.000
232	A	364	ARG	1	0.788	0.858	28.666	0.079	0.079	0.000	0.000	0.000	0.000
233	A	365	MET	0	0.037	0.044	26.949	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	366	SER	0	-0.012	-0.026	25.941	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	367	ILE	0	-0.091	-0.031	24.353	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	368	GLY	0	0.067	0.040	22.467	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	369	GLU	-1	-0.869	-0.960	21.619	-0.106	-0.106	0.000	0.000	0.000	0.000
238	A	370	ALA	0	-0.105	-0.064	22.286	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	371	LYS	1	0.800	0.903	16.954	0.358	0.358	0.000	0.000	0.000	0.000
240	A	372	ALA	0	0.050	0.019	17.264	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	373	ARG	1	0.993	1.009	17.421	0.147	0.147	0.000	0.000	0.000	0.000
242	A	374	ARG	1	0.853	0.933	18.987	0.290	0.290	0.000	0.000	0.000	0.000
243	A	375	ALA	0	0.027	0.004	14.071	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	376	LYS	1	0.865	0.947	14.150	0.027	0.027	0.000	0.000	0.000	0.000
245	A	377	LYS	1	0.959	0.992	15.177	0.191	0.191	0.000	0.000	0.000	0.000
246	A	378	GLU	-1	-0.829	-0.911	14.320	-0.606	-0.606	0.000	0.000	0.000	0.000
247	A	379	MET	0	-0.007	0.009	8.200	-0.112	-0.112	0.000	0.000	0.000	0.000
248	A	380	VAL	0	0.006	0.009	12.059	0.068	0.068	0.000	0.000	0.000	0.000
249	A	381	GLU	-1	-0.928	-0.989	14.685	-0.246	-0.246	0.000	0.000	0.000	0.000
250	A	382	ALA	0	-0.027	0.007	10.673	0.006	0.006	0.000	0.000	0.000	0.000
251	A	383	ASN	0	-0.101	-0.077	9.124	0.250	0.250	0.000	0.000	0.000	0.000
252	A	384	LEU	0	0.060	0.025	12.298	0.118	0.118	0.000	0.000	0.000	0.000
253	A	385	ARG	1	0.941	0.969	12.504	0.366	0.366	0.000	0.000	0.000	0.000
254	A	386	LEU	0	-0.016	-0.001	10.170	0.046	0.046	0.000	0.000	0.000	0.000
255	A	387	VAL	0	0.059	0.031	13.491	0.058	0.058	0.000	0.000	0.000	0.000
256	A	388	ILE	0	0.004	0.007	16.688	0.018	0.018	0.000	0.000	0.000	0.000
257	A	389	SER	0	-0.054	-0.026	15.029	0.013	0.013	0.000	0.000	0.000	0.000
258	A	390	ILE	0	0.006	-0.013	14.427	0.029	0.029	0.000	0.000	0.000	0.000
259	A	391	ALA	0	0.092	0.058	18.304	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	392	LYS	1	0.905	0.950	20.532	-0.116	-0.116	0.000	0.000	0.000	0.000
261	A	393	LYS	1	0.872	0.951	16.341	-0.563	-0.563	0.000	0.000	0.000	0.000
262	A	394	TYR	0	-0.054	-0.034	20.616	0.024	0.024	0.000	0.000	0.000	0.000
263	A	395	THR	0	0.050	0.018	25.343	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	396	ASN	0	-0.042	-0.010	27.371	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	397	ARG	1	0.903	0.925	28.266	-0.203	-0.203	0.000	0.000	0.000	0.000
266	A	398	GLY	0	0.069	0.054	30.572	0.005	0.005	0.000	0.000	0.000	0.000
267	A	399	LEU	0	0.044	0.041	26.902	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	400	GLN	0	0.026	0.017	29.436	0.009	0.009	0.000	0.000	0.000	0.000
269	A	401	PHE	0	0.016	-0.018	22.899	0.003	0.003	0.000	0.000	0.000	0.000
270	A	402	LEU	0	-0.005	-0.018	26.020	0.009	0.009	0.000	0.000	0.000	0.000
271	A	403	ASP	-1	-0.796	-0.880	26.813	0.068	0.068	0.000	0.000	0.000	0.000
272	A	404	LEU	0	-0.041	-0.023	24.189	0.015	0.015	0.000	0.000	0.000	0.000
273	A	405	ILE	0	-0.094	-0.058	21.571	0.026	0.026	0.000	0.000	0.000	0.000
274	A	406	GLN	0	-0.029	0.004	21.998	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	407	GLU	-1	-0.843	-0.930	22.914	0.138	0.138	0.000	0.000	0.000	0.000
276	A	408	GLY	0	-0.013	-0.015	19.552	0.026	0.026	0.000	0.000	0.000	0.000
277	A	409	ASN	0	-0.031	-0.040	18.184	0.016	0.016	0.000	0.000	0.000	0.000
278	A	410	ILE	0	0.104	0.080	18.621	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	411	GLY	0	0.006	-0.007	17.940	0.007	0.007	0.000	0.000	0.000	0.000
280	A	412	LEU	0	-0.094	-0.051	12.194	0.053	0.053	0.000	0.000	0.000	0.000
281	A	413	MET	0	0.049	0.012	14.296	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	414	LYS	1	0.974	1.019	16.658	-0.197	-0.197	0.000	0.000	0.000	0.000
283	A	415	ALA	0	-0.058	-0.021	11.713	0.017	0.017	0.000	0.000	0.000	0.000
284	A	416	VAL	0	-0.053	-0.045	11.563	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	417	ASP	-1	-0.830	-0.908	12.631	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	418	LYS	1	0.900	0.940	13.924	-0.221	-0.221	0.000	0.000	0.000	0.000
287	A	419	PHE	0	-0.028	0.001	4.038	-0.035	0.076	-0.001	-0.008	-0.101	0.000
288	A	420	GLU	-1	-0.824	-0.911	8.689	0.206	0.206	0.000	0.000	0.000	0.000
289	A	421	TYR	0	0.000	-0.010	5.027	0.119	0.119	0.000	0.000	0.000	0.000
290	A	422	ARG	1	0.919	0.969	5.689	0.350	0.350	0.000	0.000	0.000	0.000
291	A	423	ARG	1	0.909	0.958	8.051	-0.417	-0.417	0.000	0.000	0.000	0.000
292	A	424	GLY	0	-0.007	0.006	5.104	0.177	0.177	0.000	0.000	0.000	0.000
293	A	425	TYR	0	-0.024	-0.006	4.578	1.374	2.011	0.011	-0.156	-0.493	-0.001
294	A	426	LYS	1	0.940	0.966	2.124	-11.861	-9.059	2.463	-1.750	-3.514	0.003
295	A	427	PHE	0	0.075	0.047	3.095	-1.047	-1.091	0.037	0.476	-0.469	0.001
296	A	428	SER	0	0.045	0.004	5.092	0.565	0.565	0.000	0.000	0.000	0.000
297	A	429	THR	0	0.001	0.020	6.495	-0.218	-0.218	0.000	0.000	0.000	0.000
298	A	430	TYR	0	0.013	0.024	7.519	-0.306	-0.306	0.000	0.000	0.000	0.000
299	A	431	ALA	0	0.038	0.014	8.994	-0.195	-0.195	0.000	0.000	0.000	0.000
300	A	432	THR	0	-0.074	-0.075	10.548	-0.124	-0.124	0.000	0.000	0.000	0.000
301	A	433	TRP	0	0.001	0.003	12.817	-0.090	-0.090	0.000	0.000	0.000	0.000
302	A	434	TRP	0	0.065	0.025	12.855	-0.128	-0.128	0.000	0.000	0.000	0.000
303	A	435	ILE	0	-0.061	-0.008	13.193	-0.060	-0.060	0.000	0.000	0.000	0.000
304	A	436	ARG	1	0.963	0.975	15.411	-0.727	-0.727	0.000	0.000	0.000	0.000
305	A	437	GLN	0	0.002	0.021	18.396	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	438	ALA	0	0.029	0.015	19.752	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	439	ILE	0	-0.013	0.001	20.247	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	440	THR	0	-0.078	-0.061	22.300	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	441	ARG	1	0.977	0.997	24.039	-0.191	-0.191	0.000	0.000	0.000	0.000
310	A	442	SER	0	0.028	0.006	25.526	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	443	ILE	0	-0.067	-0.036	25.974	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	444	ALA	0	-0.077	-0.042	28.684	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	445	ASP	-1	-0.882	-0.930	30.454	0.144	0.144	0.000	0.000	0.000	0.000
314	A	446	GLN	0	-0.090	-0.025	31.753	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:113:MET)