FMO DATABASE

FMODB ID: LNKG9

Calculation Name: 1BCM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BCM

Chain ID: A

ChEMBL ID:

UniProt ID: P07636

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4447966.003441
FMO2-HF: Nuclear repulsion	4326609.306685
FMO2-HF: Total energy	-121356.696756
FMO2-MP2: Total energy	-121707.840832

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:257:VAL)

Summations of interaction energy for fragment #1(A:257:VAL)

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.
-5.947	1.397	2.263	-4.004	-5.601	-0.019

Interaction energy analysis for fragmet #1(A:257:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.003

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	259	HIS	0	-0.020	-0.016	2.653	-2.844	0.401	0.714	-1.806	-2.153	-0.004
4	A	260	LEU	0	-0.005	0.005	4.939	0.333	0.423	-0.001	-0.003	-0.085	0.000
5	A	261	ASP	-1	-0.758	-0.902	6.434	-0.654	-0.654	0.000	0.000	0.000	0.000
6	A	262	ALA	0	-0.014	0.014	10.208	0.084	0.084	0.000	0.000	0.000	0.000
7	A	263	MET	0	-0.021	-0.029	13.348	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	264	GLN	0	-0.045	-0.009	8.715	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	265	TRP	0	-0.011	-0.037	7.115	0.038	0.038	0.000	0.000	0.000	0.000
10	A	266	ILE	0	-0.013	0.004	11.866	0.023	0.023	0.000	0.000	0.000	0.000
11	A	267	ASN	0	0.012	-0.006	13.948	0.038	0.038	0.000	0.000	0.000	0.000
12	A	268	GLY	0	-0.020	-0.007	15.714	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	269	ASP	-1	-0.872	-0.936	19.353	0.121	0.121	0.000	0.000	0.000	0.000
14	A	270	GLY	0	0.023	0.016	21.534	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	271	TYR	0	-0.095	-0.065	25.058	0.012	0.012	0.000	0.000	0.000	0.000
16	A	272	LEU	0	-0.030	-0.002	27.621	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	273	HIS	0	0.014	0.011	30.888	0.001	0.001	0.000	0.000	0.000	0.000
18	A	274	ASN	0	-0.052	-0.013	32.754	0.001	0.001	0.000	0.000	0.000	0.000
19	A	275	VAL	0	0.063	0.018	35.689	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	276	PHE	0	-0.028	-0.002	38.297	0.000	0.000	0.000	0.000	0.000	0.000
21	A	277	VAL	0	0.003	-0.009	38.584	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	278	ARG	1	0.932	0.980	41.677	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	279	TRP	0	0.021	0.003	36.430	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	280	PHE	0	0.012	-0.002	39.383	0.000	0.000	0.000	0.000	0.000	0.000
25	A	281	ASN	0	-0.088	-0.061	44.213	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	282	GLY	0	-0.015	-0.006	46.565	0.001	0.001	0.000	0.000	0.000	0.000
27	A	283	ASP	-1	-0.856	-0.905	44.216	0.013	0.013	0.000	0.000	0.000	0.000
28	A	284	VAL	0	-0.026	-0.004	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	285	ILE	0	-0.033	-0.025	38.682	0.003	0.003	0.000	0.000	0.000	0.000
30	A	286	ARG	1	0.877	0.937	35.589	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	287	PRO	0	0.040	0.026	34.800	0.003	0.003	0.000	0.000	0.000	0.000
32	A	288	LYS	1	0.816	0.921	31.027	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	289	THR	0	-0.012	-0.035	27.806	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	290	TRP	0	-0.005	0.014	21.533	0.014	0.014	0.000	0.000	0.000	0.000
35	A	291	PHE	0	0.014	-0.013	22.645	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	292	TRP	0	0.008	0.011	18.289	0.007	0.007	0.000	0.000	0.000	0.000
37	A	293	GLN	0	-0.036	-0.025	15.966	0.013	0.013	0.000	0.000	0.000	0.000
38	A	294	ASP	-1	-0.736	-0.850	14.131	-0.206	-0.206	0.000	0.000	0.000	0.000
39	A	295	VAL	0	-0.043	-0.019	9.703	0.014	0.014	0.000	0.000	0.000	0.000
40	A	296	LYS	1	0.810	0.925	9.304	0.676	0.676	0.000	0.000	0.000	0.000
41	A	297	THR	0	-0.051	-0.062	10.855	0.019	0.019	0.000	0.000	0.000	0.000
42	A	298	ARG	1	0.819	0.881	10.868	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	299	LYS	1	0.875	0.956	15.853	0.122	0.122	0.000	0.000	0.000	0.000
44	A	300	ILE	0	-0.036	-0.021	18.727	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	301	LEU	0	-0.009	-0.007	17.661	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	302	GLY	0	-0.008	-0.021	22.020	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	303	TRP	0	0.016	-0.003	24.298	0.006	0.006	0.000	0.000	0.000	0.000
48	A	304	ARG	1	0.727	0.822	26.867	0.029	0.029	0.000	0.000	0.000	0.000
49	A	305	CYS	0	-0.054	-0.013	30.057	0.006	0.006	0.000	0.000	0.000	0.000
50	A	306	ASP	-1	-0.788	-0.886	32.616	0.001	0.001	0.000	0.000	0.000	0.000
51	A	307	VAL	0	0.013	-0.003	35.089	0.004	0.004	0.000	0.000	0.000	0.000
52	A	308	SER	0	-0.037	-0.028	34.941	0.003	0.003	0.000	0.000	0.000	0.000
53	A	309	GLU	-1	-0.811	-0.880	30.350	0.039	0.039	0.000	0.000	0.000	0.000
54	A	310	ASN	0	-0.046	-0.042	30.928	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	311	ILE	0	0.056	0.024	27.854	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	312	ASP	-1	-0.790	-0.860	29.265	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	313	SER	0	0.036	0.021	29.359	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	314	ILE	0	-0.008	0.019	23.895	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	315	ARG	1	0.742	0.831	25.829	0.018	0.018	0.000	0.000	0.000	0.000
60	A	316	LEU	0	0.008	-0.003	27.658	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	317	SER	0	0.026	0.002	25.689	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	318	PHE	0	-0.015	-0.006	20.783	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	319	MET	0	-0.006	-0.004	24.544	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	320	ASP	-1	-0.836	-0.870	27.021	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	321	VAL	0	-0.005	0.002	20.522	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	322	VAL	0	0.014	-0.002	21.760	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	323	THR	0	-0.061	-0.035	23.787	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	324	ARG	1	0.915	0.964	25.185	0.072	0.072	0.000	0.000	0.000	0.000
69	A	325	TYR	0	-0.004	-0.014	20.797	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	326	GLY	0	-0.008	0.006	21.804	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	327	ILE	0	-0.046	-0.030	19.721	0.003	0.003	0.000	0.000	0.000	0.000
72	A	328	PRO	0	0.014	0.006	15.354	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	329	GLU	-1	-0.921	-0.949	15.581	-0.441	-0.441	0.000	0.000	0.000	0.000
74	A	330	ASP	-1	-0.803	-0.871	10.879	-0.595	-0.595	0.000	0.000	0.000	0.000
75	A	331	PHE	0	0.012	0.006	13.009	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	332	HIS	1	0.799	0.874	11.193	0.367	0.367	0.000	0.000	0.000	0.000
77	A	333	ILE	0	0.037	0.018	13.792	0.013	0.013	0.000	0.000	0.000	0.000
78	A	334	THR	0	0.008	0.013	13.100	0.003	0.003	0.000	0.000	0.000	0.000
79	A	335	ILE	0	0.011	-0.003	15.534	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	336	ASP	-1	-0.762	-0.841	16.207	0.227	0.227	0.000	0.000	0.000	0.000
81	A	337	ASN	0	0.008	-0.010	18.033	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	338	THR	0	-0.002	-0.018	18.254	0.003	0.003	0.000	0.000	0.000	0.000
83	A	339	ARG	1	0.815	0.886	18.720	-0.204	-0.204	0.000	0.000	0.000	0.000
84	A	340	GLY	0	0.058	0.038	23.749	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	341	ALA	0	-0.091	-0.054	23.434	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	342	ALA	0	0.047	0.022	23.121	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	343	ASN	0	0.028	0.012	25.252	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	344	LYS	1	0.848	0.917	28.222	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	345	TRP	0	0.056	0.019	26.609	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	346	LEU	0	-0.028	-0.021	23.966	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	347	THR	0	-0.025	0.010	28.350	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	348	GLY	0	-0.004	-0.003	32.106	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	349	GLY	0	0.020	0.002	34.242	0.002	0.002	0.000	0.000	0.000	0.000
94	A	350	ALA	0	0.034	0.023	37.025	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	351	PRO	0	0.076	0.012	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	352	ASN	0	-0.042	-0.013	41.952	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	353	ARG	1	0.920	0.962	35.005	0.002	0.002	0.000	0.000	0.000	0.000
98	A	354	TYR	0	0.010	-0.005	36.624	0.001	0.001	0.000	0.000	0.000	0.000
99	A	355	ARG	1	0.807	0.947	43.596	0.002	0.002	0.000	0.000	0.000	0.000
100	A	356	PHE	0	-0.045	-0.029	42.711	0.001	0.001	0.000	0.000	0.000	0.000
101	A	357	LYS	1	0.984	0.981	44.419	0.002	0.002	0.000	0.000	0.000	0.000
102	A	358	VAL	0	-0.032	-0.009	38.246	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	359	LYS	1	0.821	0.893	39.425	0.018	0.018	0.000	0.000	0.000	0.000
104	A	360	GLU	-1	-0.979	-0.979	36.547	0.002	0.002	0.000	0.000	0.000	0.000
105	A	361	ASP	-1	-0.770	-0.843	34.294	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	362	ASP	-1	-0.753	-0.891	29.293	0.003	0.003	0.000	0.000	0.000	0.000
107	A	363	PRO	0	-0.009	0.002	27.732	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	364	LYS	1	0.868	0.920	25.080	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	365	GLY	0	0.029	0.010	25.015	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	366	LEU	0	-0.020	-0.014	27.054	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	367	PHE	0	-0.002	-0.020	22.185	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	368	LEU	0	-0.003	0.001	21.044	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	369	LEU	0	-0.027	-0.001	23.151	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	370	MET	0	-0.077	-0.032	23.969	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	371	GLY	0	0.039	0.031	21.182	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	372	ALA	0	-0.073	-0.022	18.195	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	373	LYS	1	0.883	0.935	14.390	0.372	0.372	0.000	0.000	0.000	0.000
118	A	374	MET	0	0.019	0.018	15.829	0.008	0.008	0.000	0.000	0.000	0.000
119	A	375	HIS	0	0.006	0.021	12.434	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	376	TRP	0	0.068	0.021	15.775	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	377	THR	0	0.010	0.010	13.602	0.009	0.009	0.000	0.000	0.000	0.000
122	A	378	SER	0	0.013	-0.006	13.065	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	379	VAL	0	-0.006	0.012	8.866	0.023	0.023	0.000	0.000	0.000	0.000
124	A	380	VAL	0	-0.016	-0.001	7.358	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	381	ALA	0	0.041	0.006	6.973	0.065	0.065	0.000	0.000	0.000	0.000
126	A	382	GLY	0	-0.015	-0.005	6.953	0.192	0.192	0.000	0.000	0.000	0.000
127	A	383	LYS	1	0.782	0.883	5.019	0.893	0.893	0.000	0.000	0.000	0.000
128	A	384	GLY	0	0.030	0.024	2.731	-2.660	-0.731	0.781	-1.232	-1.478	-0.011
129	A	385	TRP	0	-0.058	-0.037	2.378	-1.305	0.725	0.770	-0.954	-1.845	-0.004
130	A	386	GLY	0	0.037	-0.015	4.427	-0.082	-0.032	-0.001	-0.009	-0.040	0.000
131	A	387	GLN	0	0.010	0.019	7.694	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	388	ALA	0	0.035	0.031	9.881	-0.089	-0.089	0.000	0.000	0.000	0.000
133	A	389	LYS	1	0.866	0.940	11.738	-0.198	-0.198	0.000	0.000	0.000	0.000
134	A	390	PRO	0	-0.025	-0.010	13.451	0.053	0.053	0.000	0.000	0.000	0.000
135	A	391	VAL	0	0.006	-0.002	13.189	0.004	0.004	0.000	0.000	0.000	0.000
136	A	392	GLU	-1	-0.839	-0.900	15.736	0.116	0.116	0.000	0.000	0.000	0.000
137	A	393	ARG	1	0.897	0.945	18.769	-0.094	-0.094	0.000	0.000	0.000	0.000
138	A	394	ALA	0	-0.020	-0.024	21.179	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	395	PHE	0	0.019	0.000	16.479	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	396	GLY	0	0.035	0.015	18.536	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	397	VAL	0	0.029	0.015	19.677	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	398	GLY	0	-0.014	-0.009	22.771	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	399	GLY	0	0.035	0.010	23.197	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	400	LEU	0	-0.014	-0.007	24.550	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	401	GLU	-1	-0.827	-0.896	26.957	0.051	0.051	0.000	0.000	0.000	0.000
146	A	402	GLU	-1	-0.905	-0.949	27.237	0.032	0.032	0.000	0.000	0.000	0.000
147	A	403	TYR	0	-0.056	-0.038	26.144	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	404	VAL	0	-0.009	-0.002	30.306	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	405	ASP	-1	-0.761	-0.867	32.475	0.031	0.031	0.000	0.000	0.000	0.000
150	A	406	LYS	1	0.839	0.919	32.734	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	407	HIS	0	0.039	0.039	34.908	0.001	0.001	0.000	0.000	0.000	0.000
152	A	408	PRO	0	0.045	0.010	36.619	0.001	0.001	0.000	0.000	0.000	0.000
153	A	409	ALA	0	-0.004	0.006	40.004	0.001	0.001	0.000	0.000	0.000	0.000
154	A	410	LEU	0	-0.027	-0.011	36.537	0.000	0.000	0.000	0.000	0.000	0.000
155	A	411	ALA	0	0.002	0.000	40.465	0.003	0.003	0.000	0.000	0.000	0.000
156	A	412	GLY	0	-0.020	-0.005	42.023	0.002	0.002	0.000	0.000	0.000	0.000
157	A	413	ALA	0	0.020	0.004	41.759	0.001	0.001	0.000	0.000	0.000	0.000
158	A	414	TYR	0	-0.017	0.000	34.600	0.003	0.003	0.000	0.000	0.000	0.000
159	A	415	THR	0	-0.032	-0.008	38.377	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	416	GLY	0	0.009	0.018	36.619	0.002	0.002	0.000	0.000	0.000	0.000
161	A	417	PRO	0	-0.020	-0.026	33.565	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	418	ASN	0	0.016	0.017	35.680	0.006	0.006	0.000	0.000	0.000	0.000
163	A	419	PRO	0	0.012	0.001	36.357	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	420	GLN	0	0.011	0.013	38.119	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	421	ALA	0	0.003	0.003	41.042	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	422	LYS	1	0.922	0.953	42.734	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	423	PRO	0	0.034	0.008	43.641	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	424	ASP	-1	-0.874	-0.940	45.764	0.023	0.023	0.000	0.000	0.000	0.000
169	A	425	ASN	0	-0.040	-0.029	48.342	0.000	0.000	0.000	0.000	0.000	0.000
170	A	426	TYR	0	-0.064	-0.053	43.289	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	427	GLY	0	0.023	0.022	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	428	ASP	-1	-0.907	-0.961	49.361	0.011	0.011	0.000	0.000	0.000	0.000
173	A	429	ARG	1	0.884	0.950	46.116	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	430	ALA	0	-0.060	-0.008	44.673	0.000	0.000	0.000	0.000	0.000	0.000
175	A	431	VAL	0	0.018	0.018	40.579	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	432	ASP	-1	-0.848	-0.945	43.654	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	433	ALA	0	0.030	0.011	40.933	0.000	0.000	0.000	0.000	0.000	0.000
178	A	434	GLU	-1	-0.890	-0.955	39.999	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	435	LEU	0	-0.003	0.007	40.347	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	436	PHE	0	0.011	-0.001	33.842	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	437	LEU	0	0.005	0.001	35.225	0.000	0.000	0.000	0.000	0.000	0.000
182	A	438	LYS	1	0.860	0.920	35.154	0.010	0.010	0.000	0.000	0.000	0.000
183	A	439	THR	0	-0.013	-0.024	35.314	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	440	LEU	0	-0.037	-0.018	29.740	0.000	0.000	0.000	0.000	0.000	0.000
185	A	441	ALA	0	-0.034	-0.022	31.061	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	442	GLU	-1	-0.835	-0.900	30.868	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	443	GLY	0	0.016	-0.003	30.810	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	444	VAL	0	-0.033	-0.029	25.299	0.001	0.001	0.000	0.000	0.000	0.000
189	A	445	ALA	0	-0.019	-0.010	26.383	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	446	MET	0	0.002	0.007	27.549	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	447	PHE	0	-0.054	-0.008	20.569	0.000	0.000	0.000	0.000	0.000	0.000
192	A	448	ASN	0	-0.004	-0.002	22.432	0.007	0.007	0.000	0.000	0.000	0.000
193	A	449	ALA	0	0.077	0.047	23.199	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	450	ARG	1	0.799	0.911	24.058	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	451	THR	0	0.034	0.008	23.851	0.000	0.000	0.000	0.000	0.000	0.000
196	A	452	GLY	0	0.022	0.008	23.836	0.009	0.009	0.000	0.000	0.000	0.000
197	A	453	ARG	1	0.848	0.934	19.094	0.003	0.003	0.000	0.000	0.000	0.000
198	A	454	GLU	-1	-0.811	-0.901	19.187	0.036	0.036	0.000	0.000	0.000	0.000
199	A	455	THR	0	-0.035	-0.024	14.085	0.014	0.014	0.000	0.000	0.000	0.000
200	A	456	GLU	-1	-0.889	-0.941	10.085	0.094	0.094	0.000	0.000	0.000	0.000
201	A	457	MET	0	-0.052	-0.030	11.298	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	458	CYS	0	-0.065	-0.022	13.608	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	459	GLY	0	0.062	0.035	16.344	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	460	GLY	0	-0.047	-0.013	17.838	0.002	0.002	0.000	0.000	0.000	0.000
205	A	461	LYS	1	0.913	0.954	20.912	0.081	0.081	0.000	0.000	0.000	0.000
206	A	462	LEU	0	-0.047	-0.020	18.854	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	463	SER	0	0.029	-0.013	21.122	0.013	0.013	0.000	0.000	0.000	0.000
208	A	464	PHE	0	-0.017	-0.035	17.467	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	465	ASP	-1	-0.771	-0.887	19.157	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	466	ASP	-1	-0.804	-0.853	21.103	-0.102	-0.102	0.000	0.000	0.000	0.000
211	A	467	VAL	0	-0.025	-0.028	15.659	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	468	PHE	0	-0.026	-0.013	16.747	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	469	GLU	-1	-0.938	-0.968	17.871	-0.145	-0.145	0.000	0.000	0.000	0.000
214	A	470	ARG	1	0.807	0.897	14.172	0.254	0.254	0.000	0.000	0.000	0.000
215	A	471	GLU	-1	-0.837	-0.930	12.414	-0.472	-0.472	0.000	0.000	0.000	0.000
216	A	472	TYR	0	-0.034	-0.038	15.586	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	473	ALA	0	-0.006	0.004	17.448	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	474	ARG	1	0.891	0.951	15.006	0.395	0.395	0.000	0.000	0.000	0.000
219	A	475	THR	0	-0.034	-0.005	14.801	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	476	ILE	0	0.025	0.025	16.487	0.044	0.044	0.000	0.000	0.000	0.000
221	A	477	VAL	0	-0.024	-0.015	18.095	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	478	ARG	1	0.955	0.982	20.442	0.239	0.239	0.000	0.000	0.000	0.000
223	A	479	LYS	1	0.917	0.959	23.598	0.150	0.150	0.000	0.000	0.000	0.000
224	A	480	PRO	0	0.017	0.021	25.285	0.002	0.002	0.000	0.000	0.000	0.000
225	A	481	THR	0	0.025	0.003	27.711	0.006	0.006	0.000	0.000	0.000	0.000
226	A	482	GLU	-1	-0.853	-0.923	31.273	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	483	GLU	-1	-0.738	-0.878	34.319	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	484	GLN	0	-0.007	-0.002	26.487	0.001	0.001	0.000	0.000	0.000	0.000
229	A	485	LYS	1	0.952	0.990	29.873	0.090	0.090	0.000	0.000	0.000	0.000
230	A	486	ARG	1	0.878	0.917	31.569	0.063	0.063	0.000	0.000	0.000	0.000
231	A	487	MET	0	-0.009	-0.007	32.193	0.008	0.008	0.000	0.000	0.000	0.000
232	A	488	LEU	0	-0.023	-0.012	27.105	0.005	0.005	0.000	0.000	0.000	0.000
233	A	489	LEU	0	-0.036	0.006	31.233	0.005	0.005	0.000	0.000	0.000	0.000
234	A	490	LEU	0	-0.021	-0.011	34.078	0.001	0.001	0.000	0.000	0.000	0.000
235	A	491	PRO	0	-0.009	0.003	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	492	ALA	0	0.010	-0.001	39.165	0.004	0.004	0.000	0.000	0.000	0.000
237	A	493	GLU	-1	-0.843	-0.924	42.555	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	494	ALA	0	-0.039	-0.022	45.169	0.000	0.000	0.000	0.000	0.000	0.000
239	A	495	VAL	0	0.003	0.022	47.642	0.002	0.002	0.000	0.000	0.000	0.000
240	A	496	ASN	0	-0.015	-0.023	50.223	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	497	VAL	0	0.010	0.022	51.876	0.001	0.001	0.000	0.000	0.000	0.000
242	A	498	SER	0	-0.018	-0.012	54.469	0.001	0.001	0.000	0.000	0.000	0.000
243	A	499	ARG	1	0.982	0.978	57.626	0.020	0.020	0.000	0.000	0.000	0.000
244	A	500	LYS	1	0.886	0.928	59.347	0.015	0.015	0.000	0.000	0.000	0.000
245	A	501	GLY	0	0.006	0.012	55.665	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	502	GLU	-1	-0.806	-0.897	54.025	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	503	PHE	0	0.017	-0.009	47.527	0.001	0.001	0.000	0.000	0.000	0.000
248	A	504	THR	0	-0.003	-0.003	52.424	0.000	0.000	0.000	0.000	0.000	0.000
249	A	505	LEU	0	0.015	0.014	45.734	0.000	0.000	0.000	0.000	0.000	0.000
250	A	506	LYS	1	0.940	0.961	49.753	0.005	0.005	0.000	0.000	0.000	0.000
251	A	507	VAL	0	0.062	0.039	45.013	0.001	0.001	0.000	0.000	0.000	0.000
252	A	508	GLY	0	0.005	-0.018	46.749	0.001	0.001	0.000	0.000	0.000	0.000
253	A	509	GLY	0	-0.008	-0.001	44.397	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	510	SER	0	0.032	0.027	39.460	0.000	0.000	0.000	0.000	0.000	0.000
255	A	511	LEU	0	-0.024	-0.014	40.179	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	512	LYS	1	1.019	1.012	43.143	0.013	0.013	0.000	0.000	0.000	0.000
257	A	513	GLY	0	-0.021	-0.024	47.067	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	514	ALA	0	-0.004	0.015	49.306	0.000	0.000	0.000	0.000	0.000	0.000
259	A	515	LYS	1	0.865	0.922	50.875	0.012	0.012	0.000	0.000	0.000	0.000
260	A	516	ASN	0	0.008	0.012	47.362	0.001	0.001	0.000	0.000	0.000	0.000
261	A	517	VAL	0	0.004	-0.024	51.324	0.001	0.001	0.000	0.000	0.000	0.000
262	A	518	TYR	0	0.016	-0.003	46.096	0.001	0.001	0.000	0.000	0.000	0.000
263	A	519	TYR	0	0.030	0.004	51.224	0.001	0.001	0.000	0.000	0.000	0.000
264	A	520	ASN	0	0.032	0.008	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	521	MET	0	0.044	0.017	52.390	0.000	0.000	0.000	0.000	0.000	0.000
266	A	522	ALA	0	0.021	0.022	51.369	0.001	0.001	0.000	0.000	0.000	0.000
267	A	523	LEU	0	-0.030	-0.020	49.604	0.001	0.001	0.000	0.000	0.000	0.000
268	A	524	MET	0	-0.005	0.010	53.349	0.001	0.001	0.000	0.000	0.000	0.000
269	A	525	ASN	0	-0.064	-0.031	56.484	0.000	0.000	0.000	0.000	0.000	0.000
270	A	526	ALA	0	0.046	0.039	53.429	0.000	0.000	0.000	0.000	0.000	0.000
271	A	527	GLY	0	0.011	0.010	55.523	0.001	0.001	0.000	0.000	0.000	0.000
272	A	528	VAL	0	-0.033	-0.019	51.131	0.000	0.000	0.000	0.000	0.000	0.000
273	A	529	LYS	1	0.823	0.905	54.285	0.018	0.018	0.000	0.000	0.000	0.000
274	A	530	LYS	1	0.954	0.972	50.964	0.015	0.015	0.000	0.000	0.000	0.000
275	A	531	VAL	0	0.019	0.027	47.061	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	532	VAL	0	0.005	-0.003	42.484	0.003	0.003	0.000	0.000	0.000	0.000
277	A	533	VAL	0	0.016	0.007	43.029	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	534	ARG	1	0.889	0.963	35.025	0.041	0.041	0.000	0.000	0.000	0.000
279	A	535	PHE	0	0.032	-0.004	39.099	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	536	ASP	-1	-0.680	-0.828	34.505	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	537	PRO	0	0.016	-0.002	36.036	0.000	0.000	0.000	0.000	0.000	0.000
282	A	538	GLN	0	0.003	-0.003	34.016	0.004	0.004	0.000	0.000	0.000	0.000
283	A	539	GLN	0	0.018	0.010	37.857	0.000	0.000	0.000	0.000	0.000	0.000
284	A	540	LEU	0	-0.012	0.020	40.477	0.000	0.000	0.000	0.000	0.000	0.000
285	A	541	HIS	0	-0.037	-0.010	41.612	0.002	0.002	0.000	0.000	0.000	0.000
286	A	542	SER	0	-0.021	-0.012	43.333	0.000	0.000	0.000	0.000	0.000	0.000
287	A	543	THR	0	0.025	0.005	42.250	0.001	0.001	0.000	0.000	0.000	0.000
288	A	544	VAL	0	-0.082	-0.028	42.232	0.001	0.001	0.000	0.000	0.000	0.000
289	A	545	TYR	0	-0.025	-0.024	38.810	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	546	CYS	0	-0.054	-0.020	42.580	0.003	0.003	0.000	0.000	0.000	0.000
291	A	547	TYR	0	-0.005	-0.010	38.427	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	548	THR	0	0.019	-0.010	44.521	0.003	0.003	0.000	0.000	0.000	0.000
293	A	549	LEU	0	-0.061	-0.038	45.223	0.000	0.000	0.000	0.000	0.000	0.000
294	A	550	ASP	-1	-0.845	-0.916	45.230	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	551	GLY	0	0.008	0.005	41.853	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	552	ARG	1	0.955	0.996	41.647	0.036	0.036	0.000	0.000	0.000	0.000
297	A	553	PHE	0	0.024	0.006	41.287	0.003	0.003	0.000	0.000	0.000	0.000
298	A	554	ILE	0	-0.110	-0.049	43.352	0.000	0.000	0.000	0.000	0.000	0.000
299	A	555	CYS	0	-0.029	-0.017	45.865	0.000	0.000	0.000	0.000	0.000	0.000
300	A	556	GLU	-1	-0.791	-0.880	41.993	-0.046	-0.046	0.000	0.000	0.000	0.000
301	A	557	ALA	0	-0.049	-0.022	45.101	0.001	0.001	0.000	0.000	0.000	0.000
302	A	558	GLU	-1	-0.852	-0.920	46.408	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	559	CYS	0	-0.069	-0.038	48.115	0.002	0.002	0.000	0.000	0.000	0.000
304	A	560	LEU	0	0.001	0.004	49.884	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:257:VAL)