FMO DATABASE

FMODB ID: M9M1Z

Calculation Name: 1V8G-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V8G

Chain ID: B

ChEMBL ID:

UniProt ID: P83827

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4632200.893346
FMO2-HF: Nuclear repulsion	4512902.157517
FMO2-HF: Total energy	-119298.735829
FMO2-MP2: Total energy	-119650.000486

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1: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.
-19.002	-20.631	15.096	-0.936	-12.531	-0.037

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.022

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	B	3	ALA	0	0.110	0.051	2.407	-5.726	-3.404	1.729	-1.684	-2.367	-0.019
4	B	4	VAL	0	0.026	0.011	5.053	0.399	0.575	-0.001	-0.012	-0.163	0.000
5	B	5	LYS	1	0.896	0.936	2.755	-9.081	-7.186	1.223	-0.727	-2.391	0.010
6	B	6	LYS	1	0.847	0.919	1.966	5.516	4.554	10.150	-4.937	-4.251	-0.003
7	B	7	ALA	0	0.038	0.019	2.425	8.472	0.460	0.226	8.254	-0.468	-0.004
8	B	8	ILE	0	-0.059	-0.028	6.200	0.393	0.393	0.000	0.000	0.000	0.000
9	B	9	LEU	0	-0.077	-0.037	2.697	0.558	0.881	1.445	-0.290	-1.478	-0.002
10	B	10	GLY	0	-0.003	0.001	6.128	-0.104	-0.104	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.947	-0.971	2.787	-11.177	-8.548	0.324	-1.540	-1.413	-0.019
12	B	12	VAL	0	-0.080	-0.047	6.570	0.143	0.143	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.028	-0.015	5.998	-0.527	-0.527	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.931	-0.975	8.385	-2.080	-2.080	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.916	-0.981	10.779	-0.923	-0.923	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.901	-0.956	9.637	-1.134	-1.134	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.756	-0.857	5.730	-5.740	-5.740	0.000	0.000	0.000	0.000
18	B	18	ALA	0	-0.014	-0.017	9.269	0.152	0.152	0.000	0.000	0.000	0.000
19	B	19	TYR	0	-0.049	-0.032	11.610	0.189	0.189	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.789	-0.869	8.650	-0.898	-0.898	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.020	-0.016	8.478	0.222	0.222	0.000	0.000	0.000	0.000
22	B	22	MET	0	-0.051	-0.018	10.982	0.277	0.277	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.805	0.862	12.326	0.791	0.791	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.034	0.023	12.097	0.138	0.138	0.000	0.000	0.000	0.000
25	B	25	LEU	0	-0.059	-0.041	13.747	0.148	0.148	0.000	0.000	0.000	0.000
26	B	26	MET	0	-0.085	-0.034	15.733	0.114	0.114	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.005	0.009	16.838	0.060	0.060	0.000	0.000	0.000	0.000
28	B	28	GLY	0	-0.050	-0.018	18.275	0.054	0.054	0.000	0.000	0.000	0.000
29	B	29	GLU	-1	-0.852	-0.911	14.091	-0.268	-0.268	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.059	-0.022	11.909	0.045	0.045	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.015	-0.006	13.991	0.004	0.004	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.114	0.029	15.309	-0.040	-0.040	0.000	0.000	0.000	0.000
33	B	33	VAL	0	0.020	0.018	14.224	-0.033	-0.033	0.000	0.000	0.000	0.000
34	B	34	ARG	1	0.894	0.936	6.810	-0.098	-0.098	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.033	0.032	12.163	-0.124	-0.124	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.021	0.003	14.523	-0.075	-0.075	0.000	0.000	0.000	0.000
37	B	37	GLY	0	-0.014	-0.009	12.177	-0.031	-0.031	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.013	0.001	9.369	-0.079	-0.079	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.025	-0.021	11.091	-0.117	-0.117	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.013	0.021	14.397	-0.024	-0.024	0.000	0.000	0.000	0.000
41	B	41	ALA	0	0.023	0.012	9.855	-0.010	-0.010	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.049	-0.030	10.032	-0.105	-0.105	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.022	-0.005	12.973	0.035	0.035	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.058	-0.029	14.660	0.042	0.042	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.796	0.911	9.711	1.479	1.479	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.000	0.009	14.351	0.013	0.013	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.910	-0.965	14.965	-0.729	-0.729	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.967	0.975	14.714	1.104	1.104	0.000	0.000	0.000	0.000
49	B	49	PRO	0	0.065	0.033	17.171	-0.049	-0.049	0.000	0.000	0.000	0.000
50	B	50	HIS	0	0.008	0.009	13.242	0.168	0.168	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.761	-0.867	11.128	-1.590	-1.590	0.000	0.000	0.000	0.000
52	B	52	ILE	0	-0.013	-0.017	15.223	0.032	0.032	0.000	0.000	0.000	0.000
53	B	53	ALA	0	0.027	0.007	18.188	0.046	0.046	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.024	-0.001	15.642	0.061	0.061	0.000	0.000	0.000	0.000
55	B	55	MET	0	-0.052	-0.021	12.220	0.072	0.072	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.030	0.016	17.091	0.071	0.071	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.878	0.949	17.112	0.810	0.810	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.029	0.030	16.983	0.054	0.054	0.000	0.000	0.000	0.000
59	B	59	MET	0	-0.036	-0.035	19.067	0.059	0.059	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.855	0.918	21.368	0.415	0.415	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.934	-0.951	19.986	-0.429	-0.429	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.024	-0.001	20.883	0.030	0.030	0.000	0.000	0.000	0.000
63	B	63	ALA	0	-0.053	-0.012	22.997	0.037	0.037	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.922	0.962	26.319	0.137	0.137	0.000	0.000	0.000	0.000
65	B	65	PRO	0	0.003	-0.007	28.835	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	LEU	0	0.006	-0.001	30.763	0.018	0.018	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.940	0.982	31.795	0.178	0.178	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.019	0.016	35.254	0.010	0.010	0.000	0.000	0.000	0.000
69	B	69	HIS	0	-0.071	-0.041	37.840	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.845	0.942	40.422	0.119	0.119	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.872	0.946	34.679	0.185	0.185	0.000	0.000	0.000	0.000
72	B	72	PRO	0	-0.010	-0.013	39.758	0.007	0.007	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.043	-0.008	36.205	0.009	0.009	0.000	0.000	0.000	0.000
74	B	74	LEU	0	-0.013	0.000	36.853	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.768	-0.896	32.881	-0.210	-0.210	0.000	0.000	0.000	0.000
76	B	76	ILE	0	-0.014	0.005	35.741	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.034	-0.010	30.731	0.012	0.012	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.079	0.048	31.483	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.011	-0.013	26.465	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	80	GLY	0	-0.042	-0.008	27.594	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	GLY	0	-0.021	-0.031	28.238	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.792	-0.914	29.254	-0.176	-0.176	0.000	0.000	0.000	0.000
83	B	83	GLY	0	-0.079	-0.023	31.732	0.005	0.005	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.883	0.951	33.201	0.155	0.155	0.000	0.000	0.000	0.000
85	B	85	GLY	0	-0.036	-0.008	36.328	0.009	0.009	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.024	0.011	38.003	0.009	0.009	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.022	0.011	39.364	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	88	ASN	0	0.054	0.030	36.107	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.081	0.034	39.451	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.038	-0.026	37.371	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	91	THR	0	0.029	-0.002	39.226	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.009	0.000	40.690	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.041	0.026	41.416	0.003	0.003	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.016	-0.001	39.999	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	LEU	0	0.003	0.004	42.027	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	VAL	0	0.025	0.013	45.298	0.004	0.004	0.000	0.000	0.000	0.000
97	B	97	ALA	0	0.012	0.002	43.257	0.003	0.003	0.000	0.000	0.000	0.000
98	B	98	ALA	0	0.005	-0.009	44.271	0.002	0.002	0.000	0.000	0.000	0.000
99	B	99	ALA	0	-0.050	-0.023	45.898	0.004	0.004	0.000	0.000	0.000	0.000
100	B	100	GLY	0	0.000	0.004	48.463	0.004	0.004	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.055	-0.029	48.938	0.000	0.000	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.051	-0.022	42.359	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	103	ALA	0	-0.016	0.006	42.203	0.003	0.003	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.019	-0.015	39.400	-0.009	-0.009	0.000	0.000	0.000	0.000
105	B	105	ALA	0	0.024	0.010	36.221	0.008	0.008	0.000	0.000	0.000	0.000
106	B	106	LYS	1	0.848	0.922	34.612	0.170	0.170	0.000	0.000	0.000	0.000
107	B	107	HIS	0	-0.027	0.005	27.835	0.020	0.020	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.028	-0.007	33.408	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	ASN	0	-0.011	0.007	29.323	0.010	0.010	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.910	0.944	33.174	0.101	0.101	0.000	0.000	0.000	0.000
111	B	111	ALA	0	-0.029	0.001	33.079	-0.010	-0.010	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.014	-0.015	30.684	0.010	0.010	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.020	-0.002	32.790	0.003	0.003	0.000	0.000	0.000	0.000
114	B	114	SER	0	-0.015	-0.005	35.944	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	ARG	1	0.900	0.949	37.699	0.075	0.075	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.058	0.032	38.060	0.002	0.002	0.000	0.000	0.000	0.000
117	B	117	GLY	0	-0.007	-0.001	36.359	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.032	-0.015	35.946	0.002	0.002	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.014	0.000	36.327	0.005	0.005	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.778	-0.898	37.871	-0.102	-0.102	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.001	0.013	40.347	0.006	0.006	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.040	0.003	40.072	0.005	0.005	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.860	-0.920	41.965	-0.078	-0.078	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.046	-0.013	43.846	0.005	0.005	0.000	0.000	0.000	0.000
125	B	125	LEU	0	-0.102	-0.060	46.032	0.004	0.004	0.000	0.000	0.000	0.000
126	B	126	GLY	0	-0.016	-0.004	47.214	0.002	0.002	0.000	0.000	0.000	0.000
127	B	127	VAL	0	-0.052	-0.030	42.188	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.800	-0.894	43.493	-0.078	-0.078	0.000	0.000	0.000	0.000
129	B	129	LEU	0	-0.092	-0.069	38.413	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-1.006	-1.001	38.698	-0.074	-0.074	0.000	0.000	0.000	0.000
131	B	131	ALA	0	-0.026	0.010	40.058	0.000	0.000	0.000	0.000	0.000	0.000
132	B	132	PRO	0	-0.012	-0.004	38.373	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	133	PRO	0	0.007	-0.031	34.468	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.929	-0.958	37.053	-0.099	-0.099	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.888	0.952	39.617	0.084	0.084	0.000	0.000	0.000	0.000
136	B	136	VAL	0	-0.015	-0.005	38.379	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.033	0.002	39.635	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.826	-0.918	40.132	-0.093	-0.093	0.000	0.000	0.000	0.000
139	B	139	ALA	0	0.017	0.021	43.284	0.003	0.003	0.000	0.000	0.000	0.000
140	B	140	ILE	0	-0.050	-0.009	38.620	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.784	-0.915	41.575	-0.135	-0.135	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.942	-0.977	44.686	-0.085	-0.085	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.073	-0.039	46.930	0.004	0.004	0.000	0.000	0.000	0.000
144	B	144	GLY	0	-0.049	-0.006	45.105	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	PHE	0	0.004	-0.015	41.661	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.030	0.021	40.504	0.006	0.006	0.000	0.000	0.000	0.000
147	B	147	PHE	0	-0.061	-0.013	36.297	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	148	LEU	0	-0.001	-0.002	33.741	0.005	0.005	0.000	0.000	0.000	0.000
149	B	149	PHE	0	0.050	0.008	34.029	-0.010	-0.010	0.000	0.000	0.000	0.000
150	B	150	ALA	0	0.069	0.014	29.135	0.001	0.001	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.876	0.949	29.706	0.096	0.096	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.007	0.005	30.589	0.001	0.001	0.000	0.000	0.000	0.000
153	B	153	PHE	0	0.002	-0.002	29.943	0.004	0.004	0.000	0.000	0.000	0.000
154	B	154	HIS	0	0.038	0.033	25.400	-0.018	-0.018	0.000	0.000	0.000	0.000
155	B	155	PRO	0	0.032	0.007	25.933	0.008	0.008	0.000	0.000	0.000	0.000
156	B	156	ALA	0	0.056	0.028	21.202	0.020	0.020	0.000	0.000	0.000	0.000
157	B	157	MET	0	0.025	0.015	22.836	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.871	0.936	24.551	0.103	0.103	0.000	0.000	0.000	0.000
159	B	159	HIS	0	0.018	0.004	21.775	0.025	0.025	0.000	0.000	0.000	0.000
160	B	160	VAL	0	0.032	0.035	19.414	0.009	0.009	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.023	-0.019	21.735	0.002	0.002	0.000	0.000	0.000	0.000
162	B	162	PRO	0	0.001	-0.006	23.983	0.002	0.002	0.000	0.000	0.000	0.000
163	B	163	VAL	0	0.054	0.037	18.050	0.013	0.013	0.000	0.000	0.000	0.000
164	B	164	ARG	1	0.898	0.953	21.104	0.269	0.269	0.000	0.000	0.000	0.000
165	B	165	ALA	0	-0.040	-0.023	22.452	0.002	0.002	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.964	-0.980	22.934	-0.013	-0.013	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.062	-0.023	17.822	0.004	0.004	0.000	0.000	0.000	0.000
168	B	168	GLY	0	0.004	0.014	22.100	0.003	0.003	0.000	0.000	0.000	0.000
169	B	169	VAL	0	-0.027	-0.005	20.637	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	ARG	1	0.821	0.910	22.819	0.236	0.236	0.000	0.000	0.000	0.000
171	B	171	THR	0	0.021	0.007	18.181	-0.023	-0.023	0.000	0.000	0.000	0.000
172	B	172	VAL	0	0.143	0.063	15.994	0.030	0.030	0.000	0.000	0.000	0.000
173	B	173	PHE	0	0.038	-0.011	17.645	0.016	0.016	0.000	0.000	0.000	0.000
174	B	174	ASN	0	-0.096	-0.041	21.065	0.021	0.021	0.000	0.000	0.000	0.000
175	B	175	LEU	0	0.058	0.018	20.053	0.027	0.027	0.000	0.000	0.000	0.000
176	B	176	LEU	0	0.029	0.009	18.019	0.015	0.015	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.005	0.022	22.606	0.019	0.019	0.000	0.000	0.000	0.000
178	B	178	PRO	0	-0.030	-0.039	25.849	0.012	0.012	0.000	0.000	0.000	0.000
179	B	179	LEU	0	0.023	0.026	22.705	0.008	0.008	0.000	0.000	0.000	0.000
180	B	180	THR	0	-0.034	-0.030	23.229	-0.011	-0.011	0.000	0.000	0.000	0.000
181	B	181	ASN	0	0.014	0.008	26.278	0.022	0.022	0.000	0.000	0.000	0.000
182	B	182	PRO	0	-0.011	-0.013	29.407	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	183	ALA	0	0.014	0.011	30.550	0.011	0.011	0.000	0.000	0.000	0.000
184	B	184	GLY	0	-0.060	-0.026	31.355	0.006	0.006	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.035	-0.011	32.391	0.003	0.003	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.794	-0.908	32.391	-0.230	-0.230	0.000	0.000	0.000	0.000
187	B	187	ALA	0	-0.002	0.008	34.147	-0.006	-0.006	0.000	0.000	0.000	0.000
188	B	188	TYR	0	-0.013	-0.033	30.887	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	189	VAL	0	0.025	0.034	34.805	0.003	0.003	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.023	-0.020	28.027	0.006	0.006	0.000	0.000	0.000	0.000
191	B	191	GLY	0	0.019	0.027	32.084	-0.005	-0.005	0.000	0.000	0.000	0.000
192	B	192	VAL	0	0.019	-0.007	27.853	-0.013	-0.013	0.000	0.000	0.000	0.000
193	B	193	PHE	0	0.015	-0.004	23.755	0.018	0.018	0.000	0.000	0.000	0.000
194	B	194	SER	0	-0.018	-0.005	27.058	0.011	0.011	0.000	0.000	0.000	0.000
195	B	195	PRO	0	0.018	0.011	28.811	-0.016	-0.016	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.883	-0.948	25.650	-0.279	-0.279	0.000	0.000	0.000	0.000
197	B	197	TRP	0	0.000	-0.017	19.695	-0.037	-0.037	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.029	-0.011	26.301	-0.011	-0.011	0.000	0.000	0.000	0.000
199	B	199	ALA	0	0.023	0.002	27.021	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	200	PRO	0	0.023	0.009	22.424	-0.011	-0.011	0.000	0.000	0.000	0.000
201	B	201	MET	0	0.009	0.015	24.155	-0.038	-0.038	0.000	0.000	0.000	0.000
202	B	202	ALA	0	-0.005	0.008	25.836	0.003	0.003	0.000	0.000	0.000	0.000
203	B	203	GLU	-1	-0.801	-0.899	22.682	-0.566	-0.566	0.000	0.000	0.000	0.000
204	B	204	ALA	0	-0.021	-0.008	23.078	-0.019	-0.019	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.007	-0.015	24.241	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	206	GLU	-1	-0.934	-0.954	27.638	-0.336	-0.336	0.000	0.000	0.000	0.000
207	B	207	ARG	1	0.821	0.898	20.442	0.657	0.657	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.119	-0.048	23.028	-0.009	-0.009	0.000	0.000	0.000	0.000
209	B	209	GLY	0	-0.025	-0.001	26.415	0.022	0.022	0.000	0.000	0.000	0.000
210	B	210	ALA	0	-0.073	-0.026	29.665	0.026	0.026	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.928	0.956	31.524	0.206	0.206	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.031	0.009	33.923	0.004	0.004	0.000	0.000	0.000	0.000
213	B	213	LEU	0	-0.032	-0.021	35.144	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	214	VAL	0	-0.008	0.026	29.441	0.000	0.000	0.000	0.000	0.000	0.000
215	B	215	VAL	0	-0.011	-0.028	32.602	0.009	0.009	0.000	0.000	0.000	0.000
216	B	216	HIS	0	0.014	0.005	32.522	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	217	GLY	0	0.079	0.040	34.660	0.005	0.005	0.000	0.000	0.000	0.000
218	B	218	GLU	-1	-0.899	-0.951	37.854	-0.129	-0.129	0.000	0.000	0.000	0.000
219	B	219	GLY	0	-0.004	-0.034	34.393	0.010	0.010	0.000	0.000	0.000	0.000
220	B	220	ALA	0	-0.003	-0.005	34.056	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	221	ASP	-1	-0.883	-0.943	31.592	-0.211	-0.211	0.000	0.000	0.000	0.000
222	B	222	GLU	-1	-0.916	-0.969	33.445	-0.151	-0.151	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.044	-0.017	36.643	0.001	0.001	0.000	0.000	0.000	0.000
224	B	224	VAL	0	0.056	0.029	39.530	0.007	0.007	0.000	0.000	0.000	0.000
225	B	225	LEU	0	-0.030	-0.007	42.082	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	226	GLY	0	0.031	-0.009	43.844	0.007	0.007	0.000	0.000	0.000	0.000
227	B	227	GLU	-1	-0.907	-0.955	41.613	-0.138	-0.138	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.036	-0.011	39.119	-0.012	-0.012	0.000	0.000	0.000	0.000
229	B	229	ARG	1	0.902	0.954	35.373	0.196	0.196	0.000	0.000	0.000	0.000
230	B	230	VAL	0	0.012	-0.002	35.540	-0.006	-0.006	0.000	0.000	0.000	0.000
231	B	231	VAL	0	0.001	-0.009	31.081	0.000	0.000	0.000	0.000	0.000	0.000
232	B	232	GLU	-1	-0.829	-0.900	33.787	-0.198	-0.198	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.006	0.008	31.004	-0.006	-0.006	0.000	0.000	0.000	0.000
234	B	234	GLY	0	0.032	0.024	32.979	0.014	0.014	0.000	0.000	0.000	0.000
235	B	235	LYS	1	0.889	0.958	34.879	0.203	0.203	0.000	0.000	0.000	0.000
236	B	236	GLY	0	0.045	0.011	34.599	-0.013	-0.013	0.000	0.000	0.000	0.000
237	B	237	ALA	0	-0.040	-0.017	34.002	0.001	0.001	0.000	0.000	0.000	0.000
238	B	238	TYR	0	-0.104	-0.081	35.928	0.010	0.010	0.000	0.000	0.000	0.000
239	B	239	ALA	0	-0.022	-0.009	38.540	-0.006	-0.006	0.000	0.000	0.000	0.000
240	B	240	LEU	0	0.034	0.035	40.829	0.002	0.002	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.006	0.007	42.760	0.002	0.002	0.000	0.000	0.000	0.000
242	B	242	PRO	0	-0.011	-0.008	45.613	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	GLU	-1	-0.780	-0.900	48.036	-0.107	-0.107	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.943	-0.955	45.980	-0.137	-0.137	0.000	0.000	0.000	0.000
245	B	245	VAL	0	-0.038	-0.035	46.511	0.001	0.001	0.000	0.000	0.000	0.000
246	B	246	GLY	0	-0.086	-0.038	49.763	0.002	0.002	0.000	0.000	0.000	0.000
247	B	247	LEU	0	-0.051	-0.017	47.872	0.005	0.005	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.973	0.983	51.320	0.083	0.083	0.000	0.000	0.000	0.000
249	B	249	ARG	1	0.853	0.915	46.064	0.116	0.116	0.000	0.000	0.000	0.000
250	B	250	ALA	0	-0.020	-0.014	48.433	0.006	0.006	0.000	0.000	0.000	0.000
251	B	251	PRO	0	0.007	0.008	46.987	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.110	0.051	40.426	0.001	0.001	0.000	0.000	0.000	0.000
253	B	253	GLU	-1	-0.899	-0.941	44.337	-0.097	-0.097	0.000	0.000	0.000	0.000
254	B	254	ALA	0	-0.064	-0.029	46.424	0.003	0.003	0.000	0.000	0.000	0.000
255	B	255	LEU	0	-0.057	-0.045	43.480	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	LYS	1	0.932	0.985	41.614	0.092	0.092	0.000	0.000	0.000	0.000
257	B	257	GLY	0	-0.018	-0.014	43.954	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.017	0.000	45.678	0.004	0.004	0.000	0.000	0.000	0.000
259	B	259	GLY	0	0.017	0.022	44.585	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	260	PRO	0	-0.054	-0.041	42.527	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	261	GLU	-1	-0.859	-0.948	44.502	-0.069	-0.069	0.000	0.000	0.000	0.000
262	B	262	GLU	-1	-0.915	-0.959	48.059	-0.066	-0.066	0.000	0.000	0.000	0.000
263	B	263	ASN	0	-0.006	-0.012	43.588	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	264	ALA	0	0.052	0.030	46.983	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	265	ALA	0	0.000	-0.006	48.216	0.000	0.000	0.000	0.000	0.000	0.000
266	B	266	LEU	0	0.023	0.005	49.012	0.000	0.000	0.000	0.000	0.000	0.000
267	B	267	ALA	0	0.031	0.019	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	268	ARG	1	0.926	0.974	48.965	0.070	0.070	0.000	0.000	0.000	0.000
269	B	269	ARG	1	0.931	0.955	52.158	0.069	0.069	0.000	0.000	0.000	0.000
270	B	270	LEU	0	-0.042	-0.016	47.993	0.000	0.000	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.022	-0.004	47.671	0.000	0.000	0.000	0.000	0.000	0.000
272	B	272	LYS	1	0.896	0.963	51.615	0.069	0.069	0.000	0.000	0.000	0.000
273	B	273	GLY	0	0.054	0.040	54.424	0.002	0.002	0.000	0.000	0.000	0.000
274	B	274	GLU	-1	-0.992	-1.016	55.909	-0.063	-0.063	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.891	-0.942	52.216	-0.074	-0.074	0.000	0.000	0.000	0.000
276	B	276	LYS	1	0.884	0.932	54.472	0.073	0.073	0.000	0.000	0.000	0.000
277	B	277	GLY	0	0.016	0.025	53.648	0.000	0.000	0.000	0.000	0.000	0.000
278	B	278	PRO	0	0.037	-0.005	49.576	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	279	LEU	0	0.051	0.031	46.449	-0.005	-0.005	0.000	0.000	0.000	0.000
280	B	280	ALA	0	0.000	0.003	47.753	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	281	ASP	-1	-0.910	-0.947	49.536	-0.097	-0.097	0.000	0.000	0.000	0.000
282	B	282	ALA	0	0.005	-0.006	44.088	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	283	VAL	0	-0.009	0.003	44.276	-0.007	-0.007	0.000	0.000	0.000	0.000
284	B	284	ALA	0	0.016	0.000	45.364	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	285	LEU	0	-0.018	-0.002	43.063	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	286	ALA	0	0.016	0.005	40.600	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	287	ALA	0	0.026	0.010	41.718	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	288	GLY	0	-0.019	-0.003	44.086	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	289	ALA	0	-0.001	-0.007	40.060	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	290	GLY	0	0.025	0.008	40.239	-0.008	-0.008	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.034	-0.018	41.277	-0.003	-0.003	0.000	0.000	0.000	0.000
292	B	292	TYR	0	-0.065	-0.021	40.678	0.003	0.003	0.000	0.000	0.000	0.000
293	B	293	ALA	0	-0.013	0.004	37.903	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	294	ALA	0	-0.058	-0.042	39.503	-0.007	-0.007	0.000	0.000	0.000	0.000
295	B	295	GLY	0	-0.019	-0.007	41.128	0.003	0.003	0.000	0.000	0.000	0.000
296	B	296	LYS	1	0.885	0.964	43.895	0.121	0.121	0.000	0.000	0.000	0.000
297	B	297	THR	0	-0.013	-0.016	46.336	0.007	0.007	0.000	0.000	0.000	0.000
298	B	298	PRO	0	0.014	0.009	46.323	-0.007	-0.007	0.000	0.000	0.000	0.000
299	B	299	SER	0	0.005	0.000	46.356	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	300	LEU	0	0.096	0.042	41.793	0.003	0.003	0.000	0.000	0.000	0.000
301	B	301	LYS	1	0.959	0.992	45.805	0.107	0.107	0.000	0.000	0.000	0.000
302	B	302	GLU	-1	-0.919	-0.974	49.332	-0.109	-0.109	0.000	0.000	0.000	0.000
303	B	303	GLY	0	0.045	0.038	46.916	0.003	0.003	0.000	0.000	0.000	0.000
304	B	304	VAL	0	0.037	-0.005	46.794	0.003	0.003	0.000	0.000	0.000	0.000
305	B	305	ALA	0	-0.101	-0.046	48.895	0.005	0.005	0.000	0.000	0.000	0.000
306	B	306	LEU	0	0.038	0.034	49.223	0.004	0.004	0.000	0.000	0.000	0.000
307	B	307	ALA	0	-0.012	0.007	47.908	0.003	0.003	0.000	0.000	0.000	0.000
308	B	308	ARG	1	0.954	0.965	49.947	0.099	0.099	0.000	0.000	0.000	0.000
309	B	309	GLU	-1	-0.949	-0.954	52.807	-0.084	-0.084	0.000	0.000	0.000	0.000
310	B	310	VAL	0	0.032	0.008	50.535	0.003	0.003	0.000	0.000	0.000	0.000
311	B	311	LEU	0	-0.033	-0.013	49.748	0.003	0.003	0.000	0.000	0.000	0.000
312	B	312	ALA	0	-0.094	-0.054	52.765	0.004	0.004	0.000	0.000	0.000	0.000
313	B	313	SER	0	-0.008	0.001	55.326	0.004	0.004	0.000	0.000	0.000	0.000
314	B	314	GLY	0	-0.028	-0.017	55.218	0.003	0.003	0.000	0.000	0.000	0.000
315	B	315	GLU	-1	-0.930	-0.974	53.976	-0.084	-0.084	0.000	0.000	0.000	0.000
316	B	316	ALA	0	0.034	0.002	49.292	-0.002	-0.002	0.000	0.000	0.000	0.000
317	B	317	TYR	0	-0.042	-0.013	50.107	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	318	LEU	0	-0.006	-0.009	52.383	0.001	0.001	0.000	0.000	0.000	0.000
319	B	319	LEU	0	-0.037	-0.011	47.011	0.002	0.002	0.000	0.000	0.000	0.000
320	B	320	LEU	0	0.041	0.016	46.521	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	321	GLU	-1	-0.861	-0.949	49.056	-0.074	-0.074	0.000	0.000	0.000	0.000
322	B	322	ARG	1	0.909	0.983	51.146	0.087	0.087	0.000	0.000	0.000	0.000
323	B	323	TYR	0	0.032	0.002	41.479	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	324	VAL	0	-0.022	-0.004	47.782	0.000	0.000	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.046	-0.032	48.925	0.002	0.002	0.000	0.000	0.000	0.000
326	B	326	PHE	0	-0.046	-0.005	45.885	0.003	0.003	0.000	0.000	0.000	0.000
327	B	327	LEU	0	-0.008	-0.011	43.504	0.000	0.000	0.000	0.000	0.000	0.000
328	B	328	ARG	1	0.927	0.989	47.037	0.057	0.057	0.000	0.000	0.000	0.000
329	B	329	ALA	0	0.000	0.003	49.819	0.001	0.001	0.000	0.000	0.000	0.000

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