FMO DATABASE

FMODB ID: ZY83N

Calculation Name: 2YVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YVT

Chain ID: A

ChEMBL ID:

UniProt ID: O67769

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3682279.868711
FMO2-HF: Nuclear repulsion	3581272.969469
FMO2-HF: Total energy	-101006.899242
FMO2-MP2: Total energy	-101311.829108

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:4:MET)

Summations of interaction energy for fragment #1(A:4: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.
-9.333	-12.901	16.011	-6.085	-6.358	0.023

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.053

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	6	ARG	1	0.784	0.848	2.190	-10.828	-15.417	16.011	-5.610	-5.812	0.022
4	A	7	LYS	1	0.868	0.935	6.716	0.313	0.313	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.011	0.001	9.431	0.203	0.203	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.012	0.026	13.021	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.012	-0.002	16.158	0.037	0.037	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.004	-0.010	19.265	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.804	0.922	23.025	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	13	ASN	0	-0.065	-0.056	26.374	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.028	0.024	27.685	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.801	0.883	29.459	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.749	-0.847	32.688	0.051	0.051	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.783	0.891	30.903	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.063	-0.008	30.526	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.817	-0.873	30.780	0.053	0.053	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.029	-0.009	28.320	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.007	0.017	25.586	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	PRO	0	-0.004	-0.003	25.365	0.009	0.009	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.894	0.951	25.336	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.016	0.017	20.896	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.868	0.925	20.956	-0.157	-0.157	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.002	0.008	20.683	0.011	0.011	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.017	0.004	18.250	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.024	-0.012	16.243	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.028	-0.015	15.785	0.027	0.027	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.869	-0.909	16.606	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.751	0.859	13.889	0.020	0.020	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.085	-0.040	11.061	0.043	0.043	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.024	-0.010	10.293	0.055	0.055	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.809	-0.874	6.836	2.138	2.138	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.060	-0.032	9.890	0.021	0.021	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.004	0.004	13.220	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.004	-0.004	16.706	0.021	0.021	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.004	-0.010	19.243	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.009	0.011	22.967	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.040	0.027	25.390	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.072	-0.053	29.132	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.037	-0.017	28.347	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.006	-0.002	31.323	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.855	0.907	35.155	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	45	ASN	0	0.001	-0.018	37.952	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.845	-0.905	40.228	0.033	0.033	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.011	0.005	42.793	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.016	0.023	41.748	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.798	-0.882	40.411	0.038	0.038	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.836	0.889	43.418	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.737	-0.825	46.787	0.028	0.028	0.000	0.000	0.000	0.000
49	A	52	TYR	0	-0.006	-0.017	43.968	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.797	-0.888	43.505	0.030	0.030	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.880	0.933	47.486	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.018	0.007	50.078	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.028	0.009	47.169	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.061	-0.031	49.769	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.094	-0.042	52.560	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.887	0.945	54.224	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.772	0.859	52.831	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.867	-0.938	51.883	0.033	0.033	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.010	-0.003	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.023	-0.002	50.786	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.887	0.909	44.550	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.908	0.969	48.800	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.034	0.029	47.110	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.017	0.012	43.345	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	HIS	0	-0.055	-0.043	45.417	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.967	-0.986	47.278	0.036	0.036	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.058	-0.045	43.921	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.857	-0.920	42.427	0.057	0.057	0.000	0.000	0.000	0.000
69	A	72	HIS	0	-0.044	-0.021	41.443	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	TYR	0	0.007	-0.020	38.536	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.012	0.004	37.780	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.013	0.002	37.011	0.005	0.005	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.854	-0.905	36.187	0.065	0.065	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.062	-0.051	35.017	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.016	-0.011	31.997	0.006	0.006	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.861	-0.928	31.566	0.102	0.102	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.775	0.879	31.452	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.023	-0.017	26.326	0.006	0.006	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.021	-0.009	26.409	0.013	0.013	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.834	0.915	26.458	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.814	-0.885	26.737	0.098	0.098	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.022	-0.011	22.760	0.006	0.006	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.013	0.018	22.549	0.022	0.022	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.781	-0.876	22.012	0.145	0.145	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.057	-0.021	20.626	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.009	-0.003	19.114	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.007	0.006	14.176	0.039	0.039	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.853	0.951	13.309	-0.476	-0.476	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.021	-0.013	15.436	0.015	0.015	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.047	-0.032	14.453	0.015	0.015	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.022	0.015	19.771	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.016	0.005	22.885	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.031	0.037	25.680	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.051	-0.016	29.460	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.824	0.916	31.534	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	99	ASN	0	0.007	-0.014	34.965	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.723	-0.836	31.590	0.083	0.083	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.008	0.014	34.576	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.074	0.017	37.423	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.005	0.013	31.953	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.805	0.886	34.504	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.021	0.027	36.500	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.030	0.004	28.058	0.007	0.007	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.002	-0.014	29.582	0.009	0.009	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.814	0.900	31.113	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.074	0.028	32.437	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.026	-0.016	27.376	0.007	0.007	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.037	-0.019	27.480	0.008	0.008	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.830	-0.893	28.833	0.095	0.095	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.008	0.001	26.724	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.917	-0.950	23.913	0.204	0.204	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.043	-0.024	24.160	0.009	0.009	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.028	-0.007	25.503	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	TYR	0	-0.034	-0.040	22.810	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.055	0.040	19.849	0.014	0.014	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.077	-0.041	17.414	0.018	0.018	0.000	0.000	0.000	0.000
117	A	120	ILE	0	0.028	0.012	18.123	0.044	0.044	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.856	0.926	19.589	-0.237	-0.237	0.000	0.000	0.000	0.000
119	A	122	VAL	0	0.035	0.019	21.510	0.006	0.006	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.083	-0.032	19.125	0.013	0.013	0.000	0.000	0.000	0.000
121	A	124	HIS	0	0.049	-0.002	23.858	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.833	-0.880	27.332	0.087	0.087	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.040	0.025	25.531	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.047	-0.029	19.876	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.005	-0.004	17.783	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.035	0.035	15.507	0.015	0.015	0.000	0.000	0.000	0.000
127	A	130	TRP	0	-0.015	-0.024	8.841	0.175	0.175	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.833	0.880	5.375	-3.229	-3.103	-0.001	-0.010	-0.115	0.000
129	A	132	GLY	0	0.012	0.018	7.621	0.267	0.267	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.821	-0.884	5.512	2.099	2.099	0.000	0.000	0.000	0.000
131	A	134	PHE	0	0.002	-0.019	7.190	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.772	-0.870	12.193	0.383	0.383	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.025	-0.012	14.617	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.017	0.004	17.171	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.007	-0.004	20.936	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.041	-0.027	23.595	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.045	0.013	27.259	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.007	-0.009	29.344	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.037	-0.033	31.959	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.002	0.004	29.534	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	THR	0	0.004	0.008	34.004	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.750	-0.867	37.389	0.027	0.027	0.000	0.000	0.000	0.000
143	A	146	HIS	0	-0.050	-0.042	39.551	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.782	-0.858	40.615	0.034	0.034	0.000	0.000	0.000	0.000
145	A	148	PHE	0	-0.027	-0.030	38.017	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.793	-0.886	39.565	0.045	0.045	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.806	-0.893	36.500	0.074	0.074	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.818	-0.889	38.716	0.061	0.061	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.016	-0.025	41.429	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.018	-0.019	38.939	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.021	0.010	32.873	0.002	0.002	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.709	0.831	36.078	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.023	-0.001	33.707	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.001	0.028	36.566	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.785	0.824	34.671	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	159	TRP	0	0.017	0.001	35.538	0.004	0.004	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.053	-0.042	34.473	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.030	0.008	30.869	0.005	0.005	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.850	-0.934	31.471	0.042	0.042	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.000	0.003	32.262	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.002	0.008	29.685	0.003	0.003	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.007	-0.013	26.063	0.007	0.007	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.853	0.927	27.700	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.002	0.003	23.587	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.006	-0.008	22.205	0.011	0.011	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.024	-0.016	23.414	0.009	0.009	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.951	-0.957	25.586	0.082	0.082	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.078	-0.019	20.520	0.015	0.015	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.932	0.965	17.826	-0.270	-0.270	0.000	0.000	0.000	0.000
170	A	173	PRO	0	0.014	0.010	18.102	0.023	0.023	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.752	0.861	13.107	-0.448	-0.448	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.769	0.846	7.162	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.038	0.027	13.228	0.067	0.067	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.014	0.003	13.397	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.022	-0.016	16.429	0.006	0.006	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.004	-0.003	17.904	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	180	PHE	0	0.034	0.009	21.782	0.003	0.003	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.001	0.019	25.571	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.008	0.000	28.410	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.022	0.020	27.656	0.004	0.004	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.004	-0.004	26.316	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.031	-0.027	29.494	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.045	0.012	29.653	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.970	-0.990	30.214	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.015	-0.015	28.306	0.002	0.002	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.044	-0.024	25.056	0.006	0.006	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.714	-0.828	28.065	0.013	0.013	0.000	0.000	0.000	0.000
188	A	191	ARG	1	0.817	0.904	31.469	0.016	0.016	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.030	-0.035	32.475	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.017	-0.020	34.182	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.847	-0.899	37.158	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.830	-0.904	39.357	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	PRO	0	0.009	0.009	38.964	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.836	0.918	39.060	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	198	HIS	1	0.780	0.870	34.201	0.003	0.003	0.000	0.000	0.000	0.000
196	A	199	HIS	0	-0.008	-0.006	35.027	0.004	0.004	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.012	0.008	32.618	0.005	0.005	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.072	-0.047	32.463	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.050	0.016	32.381	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.017	0.026	32.251	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.017	0.012	27.299	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.001	-0.008	28.191	0.005	0.005	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.024	-0.003	29.325	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	ILE	0	0.014	0.011	25.801	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.007	0.001	23.929	0.004	0.004	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.910	0.948	25.382	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.076	-0.032	27.996	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.027	0.002	23.386	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.035	0.003	20.920	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.024	0.029	19.396	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.774	-0.832	12.173	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.013	-0.021	14.563	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.023	0.024	17.498	0.033	0.033	0.000	0.000	0.000	0.000
214	A	217	ILE	0	-0.028	-0.009	16.410	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.025	-0.020	20.892	0.011	0.011	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.071	0.017	24.680	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	220	HIS	0	-0.026	0.005	27.593	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.032	0.030	31.215	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.029	0.014	30.211	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.900	0.935	27.400	0.025	0.025	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.005	0.005	25.897	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	225	HIS	0	-0.004	-0.008	20.490	0.008	0.008	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.719	-0.836	23.005	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.013	0.011	20.916	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.003	0.005	24.020	0.005	0.005	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.009	-0.009	25.026	0.008	0.008	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.047	-0.052	21.426	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.029	-0.005	20.080	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.002	0.006	16.695	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.005	-0.008	19.728	0.025	0.025	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.002	-0.018	18.346	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	235	ASN	0	-0.001	0.000	21.715	0.024	0.024	0.000	0.000	0.000	0.000
233	A	236	PRO	0	-0.005	-0.017	21.732	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.008	0.018	23.875	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.790	-0.908	27.086	0.041	0.041	0.000	0.000	0.000	0.000
236	A	239	PHE	0	0.018	0.015	24.821	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.800	-0.896	28.249	0.036	0.036	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.849	-0.915	30.219	0.004	0.004	0.000	0.000	0.000	0.000
239	A	242	GLY	0	-0.009	-0.010	28.093	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.732	0.857	25.687	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	244	TYR	0	0.034	0.010	18.944	0.013	0.013	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.017	0.018	19.272	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	246	PHE	0	0.019	-0.009	11.512	0.033	0.033	0.000	0.000	0.000	0.000
244	A	247	LEU	0	0.001	0.011	13.554	-0.053	-0.053	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.806	-0.908	7.220	-1.338	-1.338	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.062	0.024	8.765	-0.164	-0.164	0.000	0.000	0.000	0.000
247	A	250	THR	0	-0.056	-0.035	3.780	0.187	1.082	0.001	-0.465	-0.431	0.001
248	A	251	GLN	0	-0.034	-0.023	6.727	0.117	0.117	0.000	0.000	0.000	0.000
249	A	252	HIS	0	-0.005	-0.009	9.504	0.105	0.105	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.873	0.958	9.731	0.921	0.921	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.041	0.015	13.532	0.034	0.034	0.000	0.000	0.000	0.000
252	A	255	LYS	1	0.904	0.961	15.502	0.176	0.176	0.000	0.000	0.000	0.000
253	A	256	LEU	0	0.025	0.020	18.464	0.023	0.023	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.902	-0.953	18.063	-0.085	-0.085	0.000	0.000	0.000	0.000
255	A	258	GLN	0	0.038	0.008	22.537	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	PHE	0	-0.017	0.006	22.784	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	260	SER	0	0.025	0.023	24.207	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)