FMO DATABASE

FMODB ID: 52JQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4514254.324393
FMO2-HF: Nuclear repulsion	4385918.444473
FMO2-HF: Total energy	-128335.879921
FMO2-MP2: Total energy	-128707.556933

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.
-7.179	-4.842	14.091	-2.956	-13.468	0.007

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 : 0.017 / q_NPA : 0.017

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	0.047	0.013	3.526	-1.390	1.434	-0.001	-1.498	-1.324	0.003
4	A	116	GLU	-1	-0.767	-0.889	3.306	0.019	1.232	0.078	-0.427	-0.863	-0.003
5	A	117	ILE	0	0.036	0.010	2.301	-0.738	-0.631	3.466	-0.684	-2.889	-0.005
6	A	118	ASP	-1	-0.799	-0.896	4.699	-0.837	-0.753	-0.001	-0.013	-0.070	0.000
7	A	119	ILE	0	-0.030	-0.012	8.000	0.188	0.188	0.000	0.000	0.000	0.000
8	A	120	ALA	0	0.042	0.012	6.662	0.152	0.152	0.000	0.000	0.000	0.000
9	A	121	LYS	1	0.845	0.917	8.043	0.799	0.799	0.000	0.000	0.000	0.000
10	A	122	ARG	1	0.781	0.853	10.537	0.496	0.496	0.000	0.000	0.000	0.000
11	A	123	ILE	0	-0.012	-0.004	10.358	0.036	0.036	0.000	0.000	0.000	0.000
12	A	124	GLU	-1	-0.758	-0.841	11.513	0.311	0.311	0.000	0.000	0.000	0.000
13	A	125	ASP	-1	-0.807	-0.872	14.101	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	126	GLY	0	0.013	0.001	16.512	0.009	0.009	0.000	0.000	0.000	0.000
15	A	127	ILE	0	0.021	-0.002	15.175	0.009	0.009	0.000	0.000	0.000	0.000
16	A	128	ASN	0	0.051	0.018	16.846	0.019	0.019	0.000	0.000	0.000	0.000
17	A	129	GLN	0	-0.025	-0.006	19.906	0.001	0.001	0.000	0.000	0.000	0.000
18	A	130	VAL	0	-0.027	0.013	21.981	0.001	0.001	0.000	0.000	0.000	0.000
19	A	131	GLN	0	0.041	0.011	19.828	0.022	0.022	0.000	0.000	0.000	0.000
20	A	132	CYS	0	-0.025	-0.017	23.231	0.002	0.002	0.000	0.000	0.000	0.000
21	A	133	SER	0	-0.011	-0.024	25.903	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	134	VAL	0	-0.032	-0.030	26.630	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	135	ALA	0	0.015	0.022	28.176	0.000	0.000	0.000	0.000	0.000	0.000
24	A	136	GLU	-1	-0.810	-0.854	29.986	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	137	TYR	0	-0.067	-0.061	32.439	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	138	PRO	0	0.021	0.006	34.281	0.007	0.007	0.000	0.000	0.000	0.000
27	A	139	GLU	-1	-0.759	-0.866	36.096	0.045	0.045	0.000	0.000	0.000	0.000
28	A	140	ALA	0	-0.017	-0.004	31.528	0.006	0.006	0.000	0.000	0.000	0.000
29	A	141	ILE	0	-0.019	-0.008	33.296	0.008	0.008	0.000	0.000	0.000	0.000
30	A	142	THR	0	-0.055	-0.033	35.361	0.003	0.003	0.000	0.000	0.000	0.000
31	A	143	TYR	0	0.041	0.011	32.229	0.002	0.002	0.000	0.000	0.000	0.000
32	A	144	LEU	0	-0.014	-0.002	30.650	0.006	0.006	0.000	0.000	0.000	0.000
33	A	145	LEU	0	-0.011	-0.013	34.137	0.005	0.005	0.000	0.000	0.000	0.000
34	A	146	GLU	-1	-0.917	-0.956	37.475	0.064	0.064	0.000	0.000	0.000	0.000
35	A	147	GLN	0	0.014	0.015	34.159	0.006	0.006	0.000	0.000	0.000	0.000
36	A	148	TYR	0	-0.024	-0.040	34.849	0.006	0.006	0.000	0.000	0.000	0.000
37	A	149	ASN	0	-0.051	-0.034	36.953	0.000	0.000	0.000	0.000	0.000	0.000
38	A	150	ARG	1	0.880	0.947	37.553	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	151	VAL	0	-0.032	0.000	34.895	0.003	0.003	0.000	0.000	0.000	0.000
40	A	152	GLU	-1	-0.858	-0.903	38.180	0.097	0.097	0.000	0.000	0.000	0.000
41	A	153	ALA	0	-0.026	-0.007	41.162	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	154	GLU	-1	-0.989	-0.998	37.848	0.127	0.127	0.000	0.000	0.000	0.000
43	A	155	GLU	-1	-0.899	-0.951	40.879	0.081	0.081	0.000	0.000	0.000	0.000
44	A	156	ALA	0	-0.036	-0.030	35.641	0.001	0.001	0.000	0.000	0.000	0.000
45	A	157	ARG	1	0.980	1.009	31.115	-0.176	-0.176	0.000	0.000	0.000	0.000
46	A	158	LEU	0	0.049	0.007	30.753	0.007	0.007	0.000	0.000	0.000	0.000
47	A	159	SER	0	-0.002	-0.010	28.059	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	160	ASP	-1	-0.859	-0.910	27.536	0.206	0.206	0.000	0.000	0.000	0.000
49	A	161	LEU	0	-0.052	-0.002	29.314	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	162	ILE	0	-0.006	-0.021	26.621	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	163	THR	0	-0.027	-0.024	20.981	0.013	0.013	0.000	0.000	0.000	0.000
52	A	164	GLY	0	-0.016	-0.011	24.164	0.020	0.020	0.000	0.000	0.000	0.000
53	A	165	PHE	0	-0.016	-0.010	24.952	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	166	VAL	0	-0.013	-0.006	21.728	0.027	0.027	0.000	0.000	0.000	0.000
55	A	167	ASP	-1	-0.877	-0.943	24.070	0.155	0.155	0.000	0.000	0.000	0.000
56	A	168	PRO	0	-0.078	-0.034	26.058	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	169	ASN	0	-0.039	-0.030	23.611	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	170	ALA	0	-0.052	-0.033	21.016	0.018	0.018	0.000	0.000	0.000	0.000
59	A	171	GLU	-1	-0.963	-0.977	19.745	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	172	GLU	-1	-0.915	-0.950	19.289	0.110	0.110	0.000	0.000	0.000	0.000
61	A	173	ASP	-1	-0.948	-0.950	15.323	0.128	0.128	0.000	0.000	0.000	0.000
62	A	174	LEU	0	0.008	-0.009	15.556	0.072	0.072	0.000	0.000	0.000	0.000
63	A	175	ALA	0	-0.012	-0.002	13.203	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	176	PRO	0	-0.042	-0.021	14.529	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	177	THR	0	-0.005	-0.020	16.854	0.043	0.043	0.000	0.000	0.000	0.000
66	A	178	ALA	0	0.016	0.026	19.479	0.001	0.001	0.000	0.000	0.000	0.000
67	A	179	THR	0	-0.032	-0.037	15.798	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	180	HIS	0	-0.003	0.005	17.740	0.022	0.022	0.000	0.000	0.000	0.000
69	A	181	VAL	0	0.046	0.031	19.719	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	182	GLY	0	-0.029	-0.025	19.030	0.002	0.002	0.000	0.000	0.000	0.000
71	A	183	SER	0	-0.005	-0.030	18.504	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	184	GLU	-1	-0.931	-0.956	19.382	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	185	LEU	0	-0.034	-0.014	19.020	0.003	0.003	0.000	0.000	0.000	0.000
74	A	186	SER	0	-0.010	-0.023	22.507	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	187	GLN	0	-0.022	-0.045	25.319	0.005	0.005	0.000	0.000	0.000	0.000
76	A	188	GLU	-1	-0.875	-0.918	27.368	0.119	0.119	0.000	0.000	0.000	0.000
77	A	189	ASP	-1	-0.871	-0.900	23.410	0.184	0.184	0.000	0.000	0.000	0.000
78	A	190	LEU	0	-0.078	-0.041	20.866	0.027	0.027	0.000	0.000	0.000	0.000
79	A	191	ASP	-1	-0.961	-0.982	23.836	0.199	0.199	0.000	0.000	0.000	0.000
80	A	212	ILE	0	-0.004	-0.002	26.928	0.007	0.007	0.000	0.000	0.000	0.000
81	A	213	ASP	-1	-0.923	-0.968	29.078	0.181	0.181	0.000	0.000	0.000	0.000
82	A	214	PRO	0	0.001	-0.012	32.195	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	215	GLU	-1	-0.862	-0.928	35.264	0.097	0.097	0.000	0.000	0.000	0.000
84	A	216	LEU	0	0.033	0.033	29.567	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	217	ALA	0	-0.001	-0.009	32.332	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	218	ARG	1	0.813	0.900	33.438	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	219	GLU	-1	-0.948	-0.968	34.963	0.096	0.096	0.000	0.000	0.000	0.000
88	A	220	LYS	1	0.858	0.901	31.111	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	221	PHE	0	0.006	-0.011	32.102	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	222	ALA	0	-0.026	-0.002	35.919	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	223	GLU	-1	-0.818	-0.883	33.556	0.079	0.079	0.000	0.000	0.000	0.000
92	A	224	LEU	0	0.012	0.001	33.223	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	225	ARG	1	0.903	0.942	36.246	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	226	ALA	0	-0.012	-0.008	39.757	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	227	GLN	0	0.041	0.020	36.946	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	228	TYR	0	0.005	0.016	38.822	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	229	VAL	0	-0.062	-0.043	40.305	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	230	VAL	0	0.014	0.023	42.266	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	231	THR	0	0.047	0.005	39.680	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	232	ARG	1	0.816	0.887	42.675	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	233	ASP	-1	-0.800	-0.863	44.770	0.028	0.028	0.000	0.000	0.000	0.000
102	A	234	THR	0	-0.047	-0.048	44.162	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	235	ILE	0	0.014	0.005	42.344	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	236	LYS	1	0.804	0.903	46.118	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	237	ALA	0	-0.021	-0.009	49.768	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	238	LYN	0	0.031	0.017	46.752	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.040	0.021	47.461	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	240	ARG	1	0.860	0.913	47.274	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	241	SER	0	-0.036	-0.012	48.656	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	242	HIS	0	0.042	0.006	43.588	0.002	0.002	0.000	0.000	0.000	0.000
111	A	243	ALA	0	-0.012	0.013	42.361	0.001	0.001	0.000	0.000	0.000	0.000
112	A	244	THR	0	0.039	0.013	41.637	0.000	0.000	0.000	0.000	0.000	0.000
113	A	245	ALA	0	0.061	0.030	41.987	0.003	0.003	0.000	0.000	0.000	0.000
114	A	246	GLN	0	-0.008	-0.002	36.983	0.001	0.001	0.000	0.000	0.000	0.000
115	A	247	GLU	-1	-0.832	-0.913	37.527	0.007	0.007	0.000	0.000	0.000	0.000
116	A	248	GLU	-1	-0.891	-0.920	37.340	0.024	0.024	0.000	0.000	0.000	0.000
117	A	249	ILE	0	-0.006	-0.006	36.317	0.005	0.005	0.000	0.000	0.000	0.000
118	A	250	LEU	0	-0.004	0.002	32.417	0.004	0.004	0.000	0.000	0.000	0.000
119	A	251	LYS	1	0.887	0.930	32.954	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	252	LEU	0	-0.016	-0.003	33.977	0.007	0.007	0.000	0.000	0.000	0.000
121	A	253	SER	0	-0.019	-0.025	30.790	0.005	0.005	0.000	0.000	0.000	0.000
122	A	254	GLU	-1	-0.824	-0.903	27.897	0.051	0.051	0.000	0.000	0.000	0.000
123	A	255	VAL	0	-0.030	-0.008	29.409	0.010	0.010	0.000	0.000	0.000	0.000
124	A	256	PHE	0	-0.001	-0.013	27.847	0.011	0.011	0.000	0.000	0.000	0.000
125	A	257	LYS	1	0.799	0.861	24.934	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	258	GLN	0	0.021	0.039	25.240	0.019	0.019	0.000	0.000	0.000	0.000
127	A	259	PHE	0	-0.015	-0.007	26.114	0.020	0.020	0.000	0.000	0.000	0.000
128	A	260	ARG	1	0.907	0.956	16.731	-0.330	-0.330	0.000	0.000	0.000	0.000
129	A	261	LEU	0	0.015	0.007	23.699	0.017	0.017	0.000	0.000	0.000	0.000
130	A	262	VAL	0	0.012	0.028	23.601	0.017	0.017	0.000	0.000	0.000	0.000
131	A	263	PRO	0	-0.001	-0.005	20.640	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	264	LYS	1	0.925	0.968	23.310	-0.219	-0.219	0.000	0.000	0.000	0.000
133	A	265	GLN	0	0.009	0.018	26.784	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	266	PHE	0	0.008	0.001	23.061	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	267	ASP	-1	-0.797	-0.894	24.661	0.112	0.112	0.000	0.000	0.000	0.000
136	A	268	TYR	0	-0.034	-0.009	26.919	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	269	LEU	0	0.006	0.006	29.211	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	270	VAL	0	0.013	-0.013	25.449	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	271	ASN	0	0.010	0.000	28.876	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	272	SER	0	-0.012	0.004	31.229	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	273	MET	0	-0.008	0.013	29.149	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	274	ARG	1	0.833	0.905	26.337	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	275	VAL	0	0.018	0.006	33.215	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	276	MET	0	-0.001	0.020	36.457	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	277	MET	0	-0.007	0.009	34.629	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	278	ASP	-1	-0.811	-0.883	35.841	0.004	0.004	0.000	0.000	0.000	0.000
147	A	279	ARG	1	0.802	0.884	38.592	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	280	VAL	0	0.044	0.024	39.915	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	281	ARG	1	0.822	0.878	35.090	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	282	THR	0	-0.080	-0.047	41.263	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	283	GLN	0	0.018	0.009	43.913	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	284	GLU	-1	-0.800	-0.870	41.486	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	285	ARG	1	0.930	0.960	42.724	0.012	0.012	0.000	0.000	0.000	0.000
154	A	286	LEU	0	-0.045	-0.004	45.858	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	287	ILE	0	0.062	0.021	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	288	MET	0	-0.025	0.000	46.772	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	289	LYS	1	0.843	0.928	49.599	0.001	0.001	0.000	0.000	0.000	0.000
158	A	290	LEU	0	-0.030	-0.007	51.274	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	291	CYS	0	0.011	0.006	53.080	0.000	0.000	0.000	0.000	0.000	0.000
160	A	292	VAL	0	-0.051	-0.033	50.645	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	293	GLU	-1	-0.913	-0.942	52.512	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	294	GLN	0	0.006	0.002	54.543	0.000	0.000	0.000	0.000	0.000	0.000
163	A	295	CYS	0	-0.002	0.020	57.194	0.001	0.001	0.000	0.000	0.000	0.000
164	A	296	LYS	1	0.753	0.870	55.785	0.017	0.017	0.000	0.000	0.000	0.000
165	A	297	MET	0	0.023	0.039	55.501	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	298	PRO	0	-0.018	-0.016	54.850	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	299	LYS	1	0.998	0.980	47.396	0.031	0.031	0.000	0.000	0.000	0.000
168	A	300	LYS	1	0.969	0.988	50.578	0.040	0.040	0.000	0.000	0.000	0.000
169	A	301	ASN	0	0.040	0.035	51.709	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	302	PHE	0	0.099	0.031	47.887	0.000	0.000	0.000	0.000	0.000	0.000
171	A	303	ILE	0	-0.027	-0.005	45.635	0.001	0.001	0.000	0.000	0.000	0.000
172	A	304	THR	0	-0.032	-0.020	48.886	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	305	LEU	0	-0.016	-0.002	51.149	0.000	0.000	0.000	0.000	0.000	0.000
174	A	306	PHE	0	0.008	0.010	45.723	0.001	0.001	0.000	0.000	0.000	0.000
175	A	307	THR	0	-0.047	-0.057	44.296	0.002	0.002	0.000	0.000	0.000	0.000
176	A	308	GLY	0	0.018	0.027	46.524	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	309	ASN	0	-0.030	-0.037	46.967	0.000	0.000	0.000	0.000	0.000	0.000
178	A	310	GLH	0	-0.005	-0.011	43.739	0.001	0.001	0.000	0.000	0.000	0.000
179	A	311	THR	0	-0.019	-0.031	46.972	0.000	0.000	0.000	0.000	0.000	0.000
180	A	312	SER	0	0.029	0.027	49.793	0.002	0.002	0.000	0.000	0.000	0.000
181	A	313	ASP	-1	-0.795	-0.894	53.405	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	314	THR	0	-0.020	-0.004	55.402	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	315	TRP	0	0.044	0.021	51.853	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	316	PHE	0	0.019	0.012	55.431	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	317	ASN	0	0.011	-0.020	57.000	0.000	0.000	0.000	0.000	0.000	0.000
186	A	318	ALA	0	0.012	0.016	57.949	0.000	0.000	0.000	0.000	0.000	0.000
187	A	319	ALA	0	-0.015	-0.007	57.227	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	320	ILE	0	0.005	0.018	59.329	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	321	ALA	0	0.036	0.009	62.721	0.000	0.000	0.000	0.000	0.000	0.000
190	A	322	MET	0	-0.038	0.008	57.987	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	323	ASN	0	-0.014	-0.004	63.349	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	324	LYS	1	0.863	0.915	62.411	0.017	0.017	0.000	0.000	0.000	0.000
193	A	325	PRO	0	0.021	-0.002	64.251	0.001	0.001	0.000	0.000	0.000	0.000
194	A	326	TRP	0	0.047	0.004	59.050	0.001	0.001	0.000	0.000	0.000	0.000
195	A	327	SER	0	-0.056	-0.026	62.089	0.000	0.000	0.000	0.000	0.000	0.000
196	A	328	GLU	-1	-0.812	-0.907	63.110	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	329	LYS	1	0.916	0.962	62.515	0.012	0.012	0.000	0.000	0.000	0.000
198	A	330	LEU	0	-0.018	-0.015	57.822	0.000	0.000	0.000	0.000	0.000	0.000
199	A	331	HIS	0	0.005	-0.008	61.192	0.002	0.002	0.000	0.000	0.000	0.000
200	A	332	ASP	-1	-0.968	-0.968	62.784	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	333	VAL	0	-0.069	-0.053	56.954	0.001	0.001	0.000	0.000	0.000	0.000
202	A	334	SER	0	0.021	0.012	58.349	0.000	0.000	0.000	0.000	0.000	0.000
203	A	335	GLU	-1	-0.878	-0.941	58.635	0.003	0.003	0.000	0.000	0.000	0.000
204	A	336	GLU	-1	-0.838	-0.921	54.150	0.002	0.002	0.000	0.000	0.000	0.000
205	A	337	VAL	0	0.003	-0.001	53.680	0.000	0.000	0.000	0.000	0.000	0.000
206	A	338	HIS	1	0.868	0.921	53.889	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	339	ARG	1	0.950	0.964	54.557	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	340	ALA	0	-0.037	-0.014	50.117	0.002	0.002	0.000	0.000	0.000	0.000
209	A	341	LEU	0	0.001	-0.001	49.908	0.000	0.000	0.000	0.000	0.000	0.000
210	A	342	GLN	0	0.029	0.022	50.687	0.000	0.000	0.000	0.000	0.000	0.000
211	A	343	LYS	1	0.861	0.925	48.156	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	344	LEU	0	-0.029	-0.006	44.270	0.001	0.001	0.000	0.000	0.000	0.000
213	A	345	GLN	0	0.009	-0.029	46.486	0.002	0.002	0.000	0.000	0.000	0.000
214	A	346	GLN	0	-0.054	-0.025	47.050	0.000	0.000	0.000	0.000	0.000	0.000
215	A	347	ILE	0	0.013	0.007	41.881	0.002	0.002	0.000	0.000	0.000	0.000
216	A	348	GLU	-1	-0.795	-0.874	43.243	0.002	0.002	0.000	0.000	0.000	0.000
217	A	349	GLU	-1	-0.997	-0.995	44.543	0.017	0.017	0.000	0.000	0.000	0.000
218	A	350	GLU	-1	-0.811	-0.868	42.963	0.029	0.029	0.000	0.000	0.000	0.000
219	A	351	THR	0	-0.045	-0.041	39.289	0.002	0.002	0.000	0.000	0.000	0.000
220	A	352	GLY	0	0.006	0.013	40.194	0.002	0.002	0.000	0.000	0.000	0.000
221	A	353	LEU	0	-0.073	-0.030	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	354	THR	0	0.014	-0.007	41.523	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	355	ILE	0	0.006	-0.016	40.845	0.000	0.000	0.000	0.000	0.000	0.000
224	A	356	GLU	-1	-0.826	-0.909	39.863	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	357	GLN	0	0.055	0.045	37.432	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	358	VAL	0	0.039	0.030	36.030	0.000	0.000	0.000	0.000	0.000	0.000
227	A	359	LYS	1	0.773	0.866	35.387	0.019	0.019	0.000	0.000	0.000	0.000
228	A	360	ASP	-1	-0.884	-0.924	33.828	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	361	ILE	0	0.059	0.040	31.113	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	362	ASN	0	0.004	-0.015	30.252	0.003	0.003	0.000	0.000	0.000	0.000
231	A	363	ARG	1	0.892	0.970	29.984	0.053	0.053	0.000	0.000	0.000	0.000
232	A	364	ARG	1	0.724	0.804	27.571	0.008	0.008	0.000	0.000	0.000	0.000
233	A	365	MET	0	0.041	0.041	25.956	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	366	SER	0	-0.024	-0.030	25.140	0.001	0.001	0.000	0.000	0.000	0.000
235	A	367	ILE	0	-0.079	-0.036	23.617	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	368	GLY	0	0.048	0.030	21.498	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	369	GLU	-1	-0.834	-0.919	20.522	0.029	0.029	0.000	0.000	0.000	0.000
238	A	370	ALA	0	-0.089	-0.044	21.071	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	371	LYS	1	0.783	0.890	17.007	0.139	0.139	0.000	0.000	0.000	0.000
240	A	372	ALA	0	0.042	0.019	16.335	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	373	ARG	1	0.991	1.000	16.225	0.031	0.031	0.000	0.000	0.000	0.000
242	A	374	ARG	1	0.866	0.949	17.802	0.192	0.192	0.000	0.000	0.000	0.000
243	A	375	ALA	0	0.042	0.026	12.845	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	376	LYS	1	0.820	0.886	12.837	-0.166	-0.166	0.000	0.000	0.000	0.000
245	A	377	LYS	1	0.846	0.927	13.985	0.061	0.061	0.000	0.000	0.000	0.000
246	A	378	GLU	-1	-0.778	-0.864	13.302	-0.389	-0.389	0.000	0.000	0.000	0.000
247	A	379	MET	0	-0.049	-0.007	5.759	-0.132	-0.132	0.000	0.000	0.000	0.000
248	A	380	VAL	0	-0.003	-0.007	10.871	0.067	0.067	0.000	0.000	0.000	0.000
249	A	381	GLU	-1	-0.900	-0.977	13.627	-0.136	-0.136	0.000	0.000	0.000	0.000
250	A	382	ALA	0	-0.043	-0.014	10.033	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	383	ASN	0	-0.064	-0.043	7.349	0.187	0.187	0.000	0.000	0.000	0.000
252	A	384	LEU	0	0.054	0.042	11.452	0.104	0.104	0.000	0.000	0.000	0.000
253	A	385	ARG	1	0.939	0.962	11.982	0.394	0.394	0.000	0.000	0.000	0.000
254	A	386	LEU	0	-0.016	0.006	9.729	0.015	0.015	0.000	0.000	0.000	0.000
255	A	387	VAL	0	0.040	0.029	13.373	0.042	0.042	0.000	0.000	0.000	0.000
256	A	388	ILE	0	0.017	0.010	16.360	0.002	0.002	0.000	0.000	0.000	0.000
257	A	389	SER	0	-0.039	-0.022	14.525	0.002	0.002	0.000	0.000	0.000	0.000
258	A	390	ILE	0	-0.032	-0.015	13.846	0.005	0.005	0.000	0.000	0.000	0.000
259	A	391	ALA	0	0.068	0.041	17.951	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	392	LYS	1	0.945	0.967	20.163	-0.093	-0.093	0.000	0.000	0.000	0.000
261	A	393	LYS	1	0.831	0.919	16.654	-0.408	-0.408	0.000	0.000	0.000	0.000
262	A	394	TYR	0	0.011	-0.002	20.337	0.023	0.023	0.000	0.000	0.000	0.000
263	A	395	THR	0	-0.029	-0.012	25.078	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	396	ASN	0	-0.011	0.002	27.074	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	397	ARG	1	0.910	0.949	27.447	-0.190	-0.190	0.000	0.000	0.000	0.000
266	A	398	GLY	0	0.057	0.042	29.859	0.004	0.004	0.000	0.000	0.000	0.000
267	A	399	LEU	0	0.022	0.030	26.778	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	400	GLN	0	-0.029	-0.021	28.826	0.001	0.001	0.000	0.000	0.000	0.000
269	A	401	PHE	0	0.010	-0.021	22.143	0.007	0.007	0.000	0.000	0.000	0.000
270	A	402	LEU	0	0.013	0.004	25.346	0.007	0.007	0.000	0.000	0.000	0.000
271	A	403	ASP	-1	-0.739	-0.865	25.719	0.101	0.101	0.000	0.000	0.000	0.000
272	A	404	LEU	0	-0.048	-0.013	23.387	0.019	0.019	0.000	0.000	0.000	0.000
273	A	405	ILE	0	-0.031	-0.030	20.935	0.029	0.029	0.000	0.000	0.000	0.000
274	A	406	GLN	0	-0.023	0.001	21.152	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	407	GLU	-1	-0.775	-0.858	21.993	0.194	0.194	0.000	0.000	0.000	0.000
276	A	408	GLY	0	-0.008	-0.016	19.069	0.033	0.033	0.000	0.000	0.000	0.000
277	A	409	ASN	0	-0.031	-0.046	17.504	0.044	0.044	0.000	0.000	0.000	0.000
278	A	410	ILE	0	0.060	0.044	17.984	0.013	0.013	0.000	0.000	0.000	0.000
279	A	411	GLY	0	0.016	0.003	17.700	0.018	0.018	0.000	0.000	0.000	0.000
280	A	412	LEU	0	-0.076	-0.042	11.493	0.068	0.068	0.000	0.000	0.000	0.000
281	A	413	MET	0	0.010	-0.001	13.754	0.028	0.028	0.000	0.000	0.000	0.000
282	A	414	LYS	1	0.837	0.925	15.526	-0.232	-0.232	0.000	0.000	0.000	0.000
283	A	415	ALA	0	0.025	0.012	11.501	0.033	0.033	0.000	0.000	0.000	0.000
284	A	416	VAL	0	-0.041	-0.029	10.779	0.062	0.062	0.000	0.000	0.000	0.000
285	A	417	ASP	-1	-0.795	-0.872	11.921	0.199	0.199	0.000	0.000	0.000	0.000
286	A	418	LYS	1	0.862	0.941	13.025	-0.382	-0.382	0.000	0.000	0.000	0.000
287	A	419	PHE	0	-0.005	0.017	3.691	-0.124	0.065	0.001	-0.025	-0.164	0.000
288	A	420	GLU	-1	-0.785	-0.885	9.462	0.548	0.548	0.000	0.000	0.000	0.000
289	A	421	TYR	0	-0.044	-0.054	5.015	0.261	0.261	0.000	0.000	0.000	0.000
290	A	422	ARG	1	0.864	0.903	6.263	0.257	0.257	0.000	0.000	0.000	0.000
291	A	423	ARG	1	0.870	0.929	8.736	-0.898	-0.898	0.000	0.000	0.000	0.000
292	A	424	GLY	0	0.004	0.008	5.469	-0.189	-0.157	-0.001	-0.009	-0.021	0.000
293	A	425	TYR	0	-0.052	-0.018	4.469	0.657	1.314	0.017	-0.222	-0.452	-0.001
294	A	426	LYS	1	0.823	0.873	2.109	-5.403	-4.673	10.515	-4.339	-6.906	0.014
295	A	427	PHE	0	0.014	0.022	3.046	0.620	-2.941	0.018	4.264	-0.721	-0.001
296	A	428	SER	0	0.052	0.021	4.754	-0.069	-0.007	-0.001	-0.003	-0.058	0.000
297	A	429	THR	0	-0.019	-0.002	6.296	-0.310	-0.310	0.000	0.000	0.000	0.000
298	A	430	TYR	0	-0.034	-0.025	7.529	-0.388	-0.388	0.000	0.000	0.000	0.000
299	A	431	ALA	0	0.049	0.015	8.910	-0.298	-0.298	0.000	0.000	0.000	0.000
300	A	432	THR	0	-0.042	-0.047	10.457	-0.266	-0.266	0.000	0.000	0.000	0.000
301	A	433	TRP	0	-0.011	0.005	12.493	-0.131	-0.131	0.000	0.000	0.000	0.000
302	A	434	TRP	0	0.079	0.025	12.789	-0.166	-0.166	0.000	0.000	0.000	0.000
303	A	435	ILE	0	-0.032	0.001	12.879	-0.086	-0.086	0.000	0.000	0.000	0.000
304	A	436	ARG	1	0.902	0.955	15.544	-0.692	-0.692	0.000	0.000	0.000	0.000
305	A	437	GLN	0	-0.034	0.012	18.239	-0.082	-0.082	0.000	0.000	0.000	0.000
306	A	438	ALA	0	0.055	0.029	19.589	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	439	ILE	0	-0.009	-0.004	19.402	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	440	THR	0	-0.088	-0.067	22.234	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	441	ARG	1	0.853	0.903	23.952	-0.237	-0.237	0.000	0.000	0.000	0.000
310	A	442	SER	0	-0.030	-0.042	25.350	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	443	ILE	0	-0.050	-0.032	25.631	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	444	ALA	0	-0.050	-0.020	28.496	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	445	ASP	-1	-0.790	-0.848	30.312	0.172	0.172	0.000	0.000	0.000	0.000
314	A	446	GLN	0	-0.115	-0.057	31.341	-0.014	-0.014	0.000	0.000	0.000	0.000

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