FMO DATABASE

FMODB ID: KG3Y3

Calculation Name: 2B4I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B4I

Chain ID: A

ChEMBL ID:

UniProt ID: P12473

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2733830.2586
FMO2-HF: Nuclear repulsion	2642249.131108
FMO2-HF: Total energy	-91581.127491
FMO2-MP2: Total energy	-91848.869974

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:246:MET)

Summations of interaction energy for fragment #1(A:246: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.
-6.808	-2.756	0.21	-2.096	-2.165	-0.001

Interaction energy analysis for fragmet #1(A:246:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.002

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	248	ALA	0	-0.039	-0.027	2.922	-3.510	0.215	0.211	-2.029	-1.906	-0.001
4	A	249	GLN	0	-0.032	-0.015	5.342	0.725	0.829	-0.001	-0.002	-0.101	0.000
5	A	250	ALA	0	0.010	0.010	8.994	-0.283	-0.283	0.000	0.000	0.000	0.000
6	A	251	ASN	0	0.023	-0.008	11.784	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	252	GLU	-1	-0.732	-0.851	6.911	-3.564	-3.564	0.000	0.000	0.000	0.000
8	A	253	ASP	-1	-0.814	-0.893	10.389	-0.899	-0.899	0.000	0.000	0.000	0.000
9	A	254	ILE	0	-0.018	-0.010	3.844	-0.112	0.111	0.000	-0.065	-0.158	0.000
10	A	255	VAL	0	-0.009	-0.009	7.305	0.293	0.293	0.000	0.000	0.000	0.000
11	A	256	VAL	0	-0.032	-0.016	6.860	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	257	SER	0	0.011	-0.007	8.267	0.264	0.264	0.000	0.000	0.000	0.000
13	A	258	LYS	1	0.902	0.951	11.641	0.162	0.162	0.000	0.000	0.000	0.000
14	A	259	THR	0	0.001	0.013	14.506	0.064	0.064	0.000	0.000	0.000	0.000
15	A	260	SER	0	0.009	-0.008	18.234	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	261	LEU	0	0.027	0.004	21.355	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	262	TRP	0	0.036	0.023	18.835	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	263	LYS	1	0.887	0.951	14.057	0.427	0.427	0.000	0.000	0.000	0.000
19	A	264	GLU	-1	-0.801	-0.852	11.904	-0.242	-0.242	0.000	0.000	0.000	0.000
20	A	265	MET	0	-0.014	0.005	10.434	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	266	GLN	0	0.009	0.011	5.365	-0.165	-0.165	0.000	0.000	0.000	0.000
22	A	267	TYR	0	-0.004	0.006	8.709	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	268	ASN	0	-0.024	-0.005	6.699	0.364	0.364	0.000	0.000	0.000	0.000
24	A	269	ARG	1	0.820	0.885	10.912	0.874	0.874	0.000	0.000	0.000	0.000
25	A	270	ASP	-1	-0.748	-0.857	14.468	-0.569	-0.569	0.000	0.000	0.000	0.000
26	A	271	ILE	0	-0.057	-0.029	16.847	0.016	0.016	0.000	0.000	0.000	0.000
27	A	272	THR	0	0.015	0.018	20.174	0.024	0.024	0.000	0.000	0.000	0.000
28	A	273	ILE	0	-0.012	0.008	22.570	0.007	0.007	0.000	0.000	0.000	0.000
29	A	274	ARG	1	0.863	0.932	25.775	0.209	0.209	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.014	0.011	29.469	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	276	LYS	1	0.849	0.933	31.952	0.125	0.125	0.000	0.000	0.000	0.000
32	A	277	PHE	0	0.032	0.006	35.367	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	278	ALA	0	0.006	0.008	37.974	0.001	0.001	0.000	0.000	0.000	0.000
34	A	279	SER	0	0.025	-0.012	41.028	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	280	SER	0	-0.050	-0.012	44.412	0.000	0.000	0.000	0.000	0.000	0.000
36	A	281	ILE	0	-0.006	-0.003	47.302	0.002	0.002	0.000	0.000	0.000	0.000
37	A	282	VAL	0	0.005	0.012	50.534	0.001	0.001	0.000	0.000	0.000	0.000
38	A	283	LYS	1	0.849	0.922	53.669	0.047	0.047	0.000	0.000	0.000	0.000
39	A	284	SER	0	-0.008	-0.013	57.231	0.000	0.000	0.000	0.000	0.000	0.000
40	A	285	GLY	0	0.035	0.017	60.029	0.000	0.000	0.000	0.000	0.000	0.000
41	A	286	GLY	0	-0.014	-0.016	63.223	0.000	0.000	0.000	0.000	0.000	0.000
42	A	287	LEU	0	0.017	-0.004	65.989	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	288	GLY	0	0.054	0.044	62.945	0.000	0.000	0.000	0.000	0.000	0.000
44	A	289	TYR	0	0.050	0.022	62.582	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	290	LYS	1	0.801	0.896	60.591	0.036	0.036	0.000	0.000	0.000	0.000
46	A	291	TRP	0	0.039	0.022	54.290	0.000	0.000	0.000	0.000	0.000	0.000
47	A	292	SER	0	0.022	0.001	55.282	0.001	0.001	0.000	0.000	0.000	0.000
48	A	293	GLU	-1	-0.852	-0.890	48.854	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	294	ILE	0	-0.026	-0.004	47.969	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	295	SER	0	-0.006	-0.017	45.603	0.000	0.000	0.000	0.000	0.000	0.000
51	A	296	PHE	0	0.038	0.002	40.335	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	297	LYS	1	0.860	0.934	41.077	0.085	0.085	0.000	0.000	0.000	0.000
53	A	298	PRO	0	0.007	-0.016	36.340	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	299	ALA	0	-0.025	0.000	36.233	0.005	0.005	0.000	0.000	0.000	0.000
55	A	300	ASN	0	-0.029	0.002	34.001	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	301	TYR	0	-0.022	-0.022	31.877	0.005	0.005	0.000	0.000	0.000	0.000
57	A	302	GLN	0	0.024	0.020	31.199	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	303	TYR	0	-0.063	-0.051	26.064	0.010	0.010	0.000	0.000	0.000	0.000
59	A	304	THR	0	0.023	-0.005	28.339	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	305	TYR	0	-0.047	-0.042	21.982	0.001	0.001	0.000	0.000	0.000	0.000
61	A	306	THR	0	0.015	0.012	23.390	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	307	ARG	1	0.790	0.887	18.040	0.463	0.463	0.000	0.000	0.000	0.000
63	A	308	ASP	-1	-0.835	-0.908	15.589	-0.602	-0.602	0.000	0.000	0.000	0.000
64	A	309	GLY	0	-0.037	-0.019	18.857	0.010	0.010	0.000	0.000	0.000	0.000
65	A	310	GLU	-1	-0.946	-0.959	20.136	-0.356	-0.356	0.000	0.000	0.000	0.000
66	A	311	GLU	-1	-0.924	-0.959	23.008	-0.196	-0.196	0.000	0.000	0.000	0.000
67	A	312	VAL	0	-0.046	-0.011	21.826	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	313	THR	0	0.025	-0.006	24.746	0.032	0.032	0.000	0.000	0.000	0.000
69	A	314	ALA	0	-0.060	-0.040	25.090	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	315	HIS	0	-0.026	-0.020	26.759	0.030	0.030	0.000	0.000	0.000	0.000
71	A	316	THR	0	-0.046	-0.041	27.030	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	317	THR	0	0.011	-0.016	29.410	0.017	0.017	0.000	0.000	0.000	0.000
73	A	318	CYS	0	-0.089	-0.012	30.970	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	319	SER	0	0.029	0.009	32.805	0.010	0.010	0.000	0.000	0.000	0.000
75	A	320	VAL	0	0.016	0.002	34.076	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	321	ASN	0	-0.024	-0.026	36.116	0.005	0.005	0.000	0.000	0.000	0.000
77	A	322	GLY	0	0.091	0.045	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	323	MET	0	-0.035	0.027	39.836	0.000	0.000	0.000	0.000	0.000	0.000
79	A	324	ASN	0	-0.046	-0.021	42.210	0.006	0.006	0.000	0.000	0.000	0.000
80	A	325	ASP	-1	-0.785	-0.882	45.406	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	326	PHE	0	-0.056	-0.022	46.950	0.003	0.003	0.000	0.000	0.000	0.000
82	A	327	ASN	0	-0.013	-0.009	51.318	0.001	0.001	0.000	0.000	0.000	0.000
83	A	328	PHE	0	-0.017	-0.015	54.637	0.001	0.001	0.000	0.000	0.000	0.000
84	A	329	ASN	0	0.081	0.028	57.560	0.000	0.000	0.000	0.000	0.000	0.000
85	A	330	GLY	0	-0.001	-0.012	61.096	0.001	0.001	0.000	0.000	0.000	0.000
86	A	331	GLY	0	0.018	0.023	63.654	0.001	0.001	0.000	0.000	0.000	0.000
87	A	332	SER	0	-0.016	-0.028	65.643	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	333	LEU	0	0.026	0.023	67.730	0.000	0.000	0.000	0.000	0.000	0.000
89	A	334	PRO	0	0.004	-0.008	67.804	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	335	THR	0	0.027	-0.007	67.232	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	336	ASP	-1	-0.861	-0.898	65.967	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	337	PHE	0	-0.002	-0.002	57.015	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	338	VAL	0	-0.046	-0.022	59.533	0.001	0.001	0.000	0.000	0.000	0.000
94	A	339	ILE	0	-0.003	0.037	53.396	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	340	SER	0	-0.031	-0.035	56.274	0.001	0.001	0.000	0.000	0.000	0.000
96	A	341	ARG	1	0.769	0.849	46.938	0.063	0.063	0.000	0.000	0.000	0.000
97	A	342	TYR	0	-0.017	-0.014	48.895	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	343	GLU	-1	-0.735	-0.854	44.081	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	344	VAL	0	-0.048	-0.023	43.961	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	345	ILE	0	-0.030	0.011	37.368	0.001	0.001	0.000	0.000	0.000	0.000
101	A	346	LYS	1	0.971	0.954	40.334	0.059	0.059	0.000	0.000	0.000	0.000
102	A	347	GLU	-1	-0.789	-0.891	37.548	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	348	ASN	0	-0.058	-0.017	37.248	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	349	SER	0	-0.047	-0.040	37.682	0.001	0.001	0.000	0.000	0.000	0.000
105	A	350	TYR	0	-0.034	-0.015	31.084	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	351	VAL	0	0.017	0.011	32.085	0.004	0.004	0.000	0.000	0.000	0.000
107	A	352	TYR	0	-0.029	-0.033	29.018	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	353	VAL	0	0.017	0.003	27.646	0.008	0.008	0.000	0.000	0.000	0.000
109	A	354	ASP	-1	-0.761	-0.813	26.527	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	355	TYR	0	-0.018	-0.050	21.000	0.015	0.015	0.000	0.000	0.000	0.000
111	A	356	TRP	0	0.038	0.021	23.157	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	357	ASP	-1	-0.688	-0.803	20.633	-0.433	-0.433	0.000	0.000	0.000	0.000
113	A	358	ASP	-1	-0.807	-0.898	22.584	-0.310	-0.310	0.000	0.000	0.000	0.000
114	A	359	SER	0	-0.053	-0.026	18.391	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	360	GLN	0	-0.009	-0.035	15.995	0.057	0.057	0.000	0.000	0.000	0.000
116	A	361	ALA	0	0.026	0.003	15.142	0.015	0.015	0.000	0.000	0.000	0.000
117	A	362	PHE	0	-0.004	0.012	16.488	0.015	0.015	0.000	0.000	0.000	0.000
118	A	363	ARG	1	0.937	0.976	19.353	0.359	0.359	0.000	0.000	0.000	0.000
119	A	364	ASN	0	-0.043	-0.032	19.640	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	365	MET	0	0.007	0.023	17.013	0.009	0.009	0.000	0.000	0.000	0.000
121	A	366	VAL	0	0.013	0.001	20.077	0.024	0.024	0.000	0.000	0.000	0.000
122	A	367	TYR	0	-0.013	-0.004	19.132	0.026	0.026	0.000	0.000	0.000	0.000
123	A	368	VAL	0	0.014	0.004	15.111	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	369	ARG	1	0.869	0.922	11.252	0.267	0.267	0.000	0.000	0.000	0.000
125	A	370	SER	0	-0.010	-0.030	10.849	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	371	LEU	0	-0.005	0.011	12.151	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	372	ALA	0	-0.004	0.012	12.537	0.071	0.071	0.000	0.000	0.000	0.000
128	A	373	ALA	0	0.024	-0.006	14.547	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	374	ASN	0	-0.062	-0.022	16.672	0.028	0.028	0.000	0.000	0.000	0.000
130	A	375	LEU	0	-0.003	-0.002	18.350	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	376	ASN	0	-0.009	0.011	21.765	0.015	0.015	0.000	0.000	0.000	0.000
132	A	377	SER	0	-0.036	-0.029	24.656	0.004	0.004	0.000	0.000	0.000	0.000
133	A	378	VAL	0	0.005	-0.003	28.144	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	379	ILE	0	0.019	0.013	31.123	0.004	0.004	0.000	0.000	0.000	0.000
135	A	380	CYS	0	-0.055	-0.012	34.866	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	381	THR	0	0.031	0.005	37.092	0.004	0.004	0.000	0.000	0.000	0.000
137	A	382	GLY	0	0.003	-0.008	40.803	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	383	GLY	0	-0.020	-0.014	43.821	0.002	0.002	0.000	0.000	0.000	0.000
139	A	384	ASP	-1	-0.860	-0.909	46.041	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	385	TYR	0	-0.013	-0.010	49.485	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	386	SER	0	-0.010	-0.002	51.441	0.003	0.003	0.000	0.000	0.000	0.000
142	A	387	PHE	0	-0.012	-0.012	52.885	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	388	ALA	0	0.020	-0.012	57.347	0.002	0.002	0.000	0.000	0.000	0.000
144	A	389	LEU	0	-0.037	-0.005	60.104	0.000	0.000	0.000	0.000	0.000	0.000
145	A	390	PRO	0	-0.024	-0.002	63.185	0.000	0.000	0.000	0.000	0.000	0.000
146	A	391	VAL	0	0.019	0.003	66.165	0.001	0.001	0.000	0.000	0.000	0.000
147	A	392	GLY	0	-0.004	0.007	67.151	0.000	0.000	0.000	0.000	0.000	0.000
148	A	393	GLN	0	-0.025	-0.026	64.064	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	394	TRP	0	0.059	0.031	59.086	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	395	PRO	0	0.001	0.022	58.327	0.000	0.000	0.000	0.000	0.000	0.000
151	A	396	VAL	0	-0.011	-0.005	53.518	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	397	MET	0	-0.023	0.001	49.844	0.000	0.000	0.000	0.000	0.000	0.000
153	A	398	THR	0	-0.020	-0.040	49.900	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	399	GLY	0	0.076	0.042	47.040	0.002	0.002	0.000	0.000	0.000	0.000
155	A	400	GLY	0	-0.010	-0.008	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	401	ALA	0	0.003	-0.013	40.151	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	402	VAL	0	-0.032	0.000	36.560	0.004	0.004	0.000	0.000	0.000	0.000
158	A	403	SER	0	0.003	-0.019	33.371	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	404	LEU	0	-0.021	-0.014	30.222	0.003	0.003	0.000	0.000	0.000	0.000
160	A	405	HIS	0	-0.017	-0.017	28.227	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	406	SER	0	0.013	0.012	22.267	0.006	0.006	0.000	0.000	0.000	0.000
162	A	407	ALA	0	0.014	0.002	25.350	0.009	0.009	0.000	0.000	0.000	0.000
163	A	408	GLY	0	0.015	0.013	22.944	0.014	0.014	0.000	0.000	0.000	0.000
164	A	409	VAL	0	0.002	-0.009	19.895	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	410	THR	0	-0.025	-0.001	21.701	0.003	0.003	0.000	0.000	0.000	0.000
166	A	411	LEU	0	0.031	0.025	19.275	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	412	SER	0	-0.069	-0.059	23.171	0.017	0.017	0.000	0.000	0.000	0.000
168	A	413	THR	0	0.015	0.005	25.786	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	414	GLN	0	-0.010	0.020	26.768	0.025	0.025	0.000	0.000	0.000	0.000
170	A	415	PHE	0	-0.003	-0.023	30.368	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	416	THR	0	-0.025	-0.018	32.038	0.008	0.008	0.000	0.000	0.000	0.000
172	A	417	ASP	-1	-0.901	-0.953	34.825	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	418	PHE	0	-0.048	-0.018	35.030	0.004	0.004	0.000	0.000	0.000	0.000
174	A	419	VAL	0	-0.005	0.007	29.684	0.000	0.000	0.000	0.000	0.000	0.000
175	A	420	SER	0	0.013	0.020	30.931	0.003	0.003	0.000	0.000	0.000	0.000
176	A	421	LEU	0	-0.009	-0.002	26.773	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	422	ASN	0	-0.032	-0.004	22.900	0.023	0.023	0.000	0.000	0.000	0.000
178	A	423	SER	0	-0.019	-0.015	23.156	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	424	LEU	0	0.008	0.022	17.772	0.002	0.002	0.000	0.000	0.000	0.000
180	A	425	ARG	1	0.819	0.862	22.266	0.171	0.171	0.000	0.000	0.000	0.000
181	A	426	PHE	0	0.012	-0.005	19.785	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	427	ARG	1	0.884	0.945	24.926	0.141	0.141	0.000	0.000	0.000	0.000
183	A	428	PHE	0	-0.008	-0.003	26.049	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	429	ARG	1	0.947	0.980	29.274	0.112	0.112	0.000	0.000	0.000	0.000
185	A	430	LEU	0	-0.003	-0.025	31.625	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	431	THR	0	-0.008	0.012	34.565	0.003	0.003	0.000	0.000	0.000	0.000
187	A	432	VAL	0	-0.050	-0.032	36.472	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	433	GLU	-1	-0.831	-0.880	36.418	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	434	GLU	-1	-0.834	-0.860	40.579	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	435	PRO	0	-0.032	-0.016	42.225	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	436	SER	0	0.012	0.005	45.214	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	437	PHE	0	-0.004	-0.030	46.579	0.000	0.000	0.000	0.000	0.000	0.000
193	A	438	SER	0	-0.082	-0.045	49.080	0.003	0.003	0.000	0.000	0.000	0.000
194	A	439	ILE	0	-0.002	0.003	52.566	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	440	THR	0	0.031	0.030	55.256	0.003	0.003	0.000	0.000	0.000	0.000
196	A	441	ARG	1	0.911	0.933	57.930	0.039	0.039	0.000	0.000	0.000	0.000
197	A	442	THR	0	-0.011	-0.003	58.103	0.001	0.001	0.000	0.000	0.000	0.000
198	A	443	ARG	1	0.926	0.961	60.062	0.035	0.035	0.000	0.000	0.000	0.000
199	A	444	VAL	0	-0.014	-0.004	53.838	0.000	0.000	0.000	0.000	0.000	0.000
200	A	445	SER	0	0.009	-0.020	53.675	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	446	ARG	1	0.900	0.943	48.826	0.047	0.047	0.000	0.000	0.000	0.000
202	A	447	LEU	0	0.014	0.040	49.227	0.000	0.000	0.000	0.000	0.000	0.000
203	A	448	TYR	0	-0.014	-0.044	44.105	0.000	0.000	0.000	0.000	0.000	0.000
204	A	449	GLY	0	0.038	0.006	42.155	0.001	0.001	0.000	0.000	0.000	0.000
205	A	450	LEU	0	-0.022	0.010	38.910	0.002	0.002	0.000	0.000	0.000	0.000
206	A	451	PRO	0	0.016	-0.004	42.478	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	452	ALA	0	0.020	0.025	43.718	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	453	ALA	0	-0.012	-0.002	44.756	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	454	ASN	0	-0.010	-0.025	45.017	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	455	PRO	0	0.062	0.045	40.097	0.000	0.000	0.000	0.000	0.000	0.000
211	A	456	ASN	0	0.045	0.022	38.732	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	457	ASN	0	-0.049	-0.022	40.492	0.000	0.000	0.000	0.000	0.000	0.000
213	A	458	GLY	0	0.002	0.005	42.813	0.000	0.000	0.000	0.000	0.000	0.000
214	A	459	LYS	1	0.882	0.960	37.080	0.099	0.099	0.000	0.000	0.000	0.000
215	A	460	GLU	-1	-0.795	-0.901	37.137	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	461	TYR	0	-0.049	-0.033	31.631	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	462	TYR	0	-0.007	0.001	32.695	0.006	0.006	0.000	0.000	0.000	0.000
218	A	463	GLU	-1	-0.807	-0.909	27.705	-0.205	-0.205	0.000	0.000	0.000	0.000
219	A	464	VAL	0	-0.021	-0.002	24.434	0.009	0.009	0.000	0.000	0.000	0.000
220	A	465	ALA	0	0.026	0.023	22.705	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	466	GLY	0	0.030	-0.009	20.022	0.023	0.023	0.000	0.000	0.000	0.000
222	A	467	ARG	1	0.838	0.912	13.905	0.464	0.464	0.000	0.000	0.000	0.000
223	A	468	PHE	0	-0.023	-0.008	14.301	0.055	0.055	0.000	0.000	0.000	0.000
224	A	469	SER	0	0.001	-0.011	8.622	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	470	LEU	0	-0.011	0.001	10.940	0.166	0.166	0.000	0.000	0.000	0.000
226	A	471	ILE	0	0.014	0.013	8.297	-0.185	-0.185	0.000	0.000	0.000	0.000
227	A	472	SER	0	0.037	0.010	11.526	0.140	0.140	0.000	0.000	0.000	0.000
228	A	473	LEU	0	-0.036	0.000	14.336	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	474	VAL	0	-0.006	-0.009	15.838	0.031	0.031	0.000	0.000	0.000	0.000
230	A	475	PRO	0	0.039	0.011	18.218	0.004	0.004	0.000	0.000	0.000	0.000
231	A	476	SER	0	-0.035	-0.028	18.397	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	477	ASN	0	0.013	0.014	19.439	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:246:MET)