FMO DATABASE

FMODB ID: YVJ62

Calculation Name: 2W6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0C6

Base Structure: X-ray

Registration Date: 2023-09-23

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2828762.432102
FMO2-HF: Nuclear repulsion	2739622.508123
FMO2-HF: Total energy	-89139.923979
FMO2-MP2: Total energy	-89400.475106

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-5.997	-1.837	6.06	-4.453	-5.768	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.001

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	3	ARG	1	0.763	0.863	1.947	-1.083	-0.276	4.921	-2.312	-3.417	0.009
4	A	4	VAL	0	0.024	0.018	4.436	0.525	0.643	-0.001	-0.022	-0.095	0.000
5	A	5	VAL	0	0.003	-0.002	7.380	0.053	0.053	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.013	0.001	9.671	0.061	0.061	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.024	-0.011	13.423	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.014	-0.010	15.925	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.861	-0.915	18.869	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.009	-0.013	21.878	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.839	0.911	24.726	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.736	0.811	28.044	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.074	-0.051	31.222	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.887	-0.939	33.805	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.038	-0.017	35.000	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.905	-0.939	31.817	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.009	-0.006	26.572	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.015	0.035	28.027	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.042	0.020	22.936	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.027	-0.003	24.912	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.010	23.661	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.021	-0.022	25.125	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.043	0.009	24.280	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.085	0.035	25.214	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.902	0.957	26.534	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.876	0.950	28.752	0.037	0.037	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.087	0.045	28.663	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.065	-0.061	25.840	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.012	29.244	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.017	-0.001	25.591	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.038	0.022	27.551	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.023	-0.027	21.456	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.853	0.888	23.219	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.797	-0.875	23.723	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.014	-0.019	19.532	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.037	0.017	18.262	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.037	0.026	18.287	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.836	-0.902	19.238	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.007	-0.008	15.256	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.727	-0.806	14.412	-0.122	-0.122	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.829	0.915	15.296	0.069	0.069	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.756	0.871	17.207	0.118	0.118	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.010	0.009	13.722	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.088	-0.029	11.615	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.037	0.011	7.788	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.779	-0.875	6.879	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.025	0.017	9.793	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.021	0.006	12.891	0.043	0.043	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.010	0.003	14.255	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.029	-0.031	17.717	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.018	-0.044	20.318	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.001	-0.003	23.794	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.819	-0.876	26.242	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.905	0.951	25.469	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.882	-0.932	23.552	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.056	-0.001	25.520	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.005	-0.036	27.406	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.851	0.943	27.129	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.025	-0.004	28.978	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.041	0.029	26.458	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.025	-0.037	19.366	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.731	-0.820	23.815	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.004	-0.015	24.219	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.888	-0.913	25.258	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.001	0.014	22.948	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.028	-0.019	19.661	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.952	0.974	21.633	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.034	-0.018	24.086	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.016	-0.007	18.726	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.804	0.890	14.758	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.042	-0.024	19.630	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.083	-0.026	21.167	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.030	-0.034	15.715	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.042	-0.052	14.211	0.016	0.016	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.065	-0.009	10.506	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.026	0.012	7.836	0.059	0.059	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.011	-0.001	11.104	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.029	9.562	0.059	0.059	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.017	0.006	13.761	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.032	0.004	17.204	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.089	0.049	19.088	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.003	-0.013	22.671	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.028	0.002	22.081	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.069	-0.065	24.214	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.826	0.919	26.219	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.054	0.038	23.017	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.755	-0.884	23.801	0.097	0.097	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.052	0.049	24.335	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.038	0.006	19.541	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.036	0.020	20.592	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.959	-0.996	22.916	0.067	0.067	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.037	-0.018	20.001	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.001	-0.003	15.809	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.035	-0.012	19.770	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.114	-0.062	22.430	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.042	0.019	19.327	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.037	-0.004	16.574	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.759	-0.863	11.859	0.135	0.135	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.737	0.848	6.524	-0.548	-0.548	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.002	0.013	13.521	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.004	0.013	14.435	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.014	0.012	16.480	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.001	-0.002	19.293	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.002	-0.011	22.026	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.009	0.022	22.320	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.042	-0.040	23.937	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.019	0.003	26.329	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.009	-0.001	26.312	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.877	0.936	25.514	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.873	-0.928	26.293	0.079	0.079	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.061	-0.043	26.057	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.731	-0.858	25.249	0.134	0.134	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.014	0.019	19.821	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.898	0.946	21.032	-0.148	-0.148	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.942	-0.953	22.452	0.136	0.136	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.012	0.006	19.405	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.902	0.950	14.834	-0.406	-0.406	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.868	-0.931	18.655	0.294	0.294	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.014	-0.009	21.211	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.048	-0.001	16.227	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.819	0.885	16.949	-0.260	-0.260	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.858	0.952	19.394	-0.173	-0.173	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.020	-0.012	21.522	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.062	0.043	19.411	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.031	-0.004	17.337	0.024	0.024	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.041	-0.003	12.913	0.030	0.030	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.006	0.009	10.337	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.014	0.008	10.838	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	-0.004	11.169	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.027	0.009	13.176	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.007	-0.011	10.980	0.051	0.051	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.024	-0.001	13.535	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.025	0.026	14.824	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.057	-0.028	16.179	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.846	-0.906	17.210	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.006	-0.019	19.685	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.837	0.913	21.274	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.740	0.819	20.661	0.037	0.037	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.061	-0.051	26.043	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.893	-0.939	29.428	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.056	-0.028	28.082	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.864	-0.929	26.732	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.014	-0.004	21.043	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.018	0.012	24.033	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.058	0.028	21.641	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.033	-0.016	23.389	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.048	0.025	23.702	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.027	-0.034	25.747	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.083	0.044	24.256	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.070	0.019	24.910	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.817	0.909	25.602	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.903	0.962	28.536	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.098	0.064	28.239	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.055	-0.049	26.423	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.005	0.001	29.192	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.034	-0.004	25.636	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.056	0.017	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.027	-0.026	18.105	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.894	0.919	20.956	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.827	-0.895	21.633	0.074	0.074	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.012	0.001	20.457	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.011	0.008	16.044	0.013	0.013	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.048	0.027	18.243	0.026	0.026	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.830	-0.880	20.347	0.120	0.120	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.046	0.001	16.675	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.760	-0.811	15.412	0.368	0.368	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.828	0.906	17.686	-0.109	-0.109	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.719	0.821	20.815	-0.144	-0.144	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.013	-0.001	18.726	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.010	0.013	15.477	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.012	-0.009	13.000	0.019	0.019	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.731	-0.848	6.648	0.929	0.929	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.014	0.013	10.398	-0.113	-0.113	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.027	-0.008	10.585	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.004	-0.003	12.018	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.006	-0.023	13.995	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.056	-0.047	16.514	0.016	0.016	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.009	-0.009	18.779	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.812	-0.878	22.157	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.923	0.971	19.085	0.072	0.072	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.839	-0.916	19.697	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.055	-0.012	20.757	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.063	-0.040	21.817	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.870	0.945	20.760	0.097	0.097	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.018	-0.011	21.717	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.011	-0.022	17.532	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.030	-0.041	12.431	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.706	-0.802	15.735	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.021	-0.001	13.855	0.016	0.016	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.864	-0.905	15.376	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.001	0.020	17.038	0.012	0.012	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.017	-0.011	10.581	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.936	0.964	13.474	0.122	0.122	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.030	-0.013	14.822	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.008	-0.012	13.723	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.806	0.898	7.506	-0.518	-0.518	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.041	-0.015	12.742	0.052	0.052	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.054	-0.019	15.310	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.060	-0.048	12.450	0.026	0.026	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.054	-0.067	12.301	0.037	0.037	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.068	-0.021	10.799	0.166	0.166	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.003	0.011	5.366	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.006	-0.002	6.958	-0.325	-0.325	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.009	-0.010	6.886	-0.150	-0.150	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.021	0.014	8.346	0.071	0.071	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.022	0.010	10.826	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.075	0.042	13.723	0.027	0.027	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.032	-0.002	16.873	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.060	0.002	14.919	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.028	-0.045	16.853	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.884	0.967	18.112	0.146	0.146	0.000	0.000	0.000	0.000
212	A	212	MET	0	0.048	0.037	12.378	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.808	-0.945	13.612	-0.164	-0.164	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.049	0.006	14.018	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.006	0.000	10.193	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.025	0.018	8.923	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.904	-0.957	9.364	-0.171	-0.171	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.004	0.005	9.884	0.014	0.014	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.001	5.420	0.082	0.082	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.009	7.102	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.096	-0.052	8.511	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.026	0.010	8.210	0.043	0.043	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.060	-0.022	7.082	0.178	0.178	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.772	-0.880	3.080	1.320	2.079	0.083	-0.210	-0.631	0.000
225	A	225	ALA	0	-0.031	-0.023	2.498	-6.932	-4.509	1.058	-1.905	-1.577	-0.025
226	A	226	ALA	0	-0.002	0.004	4.939	0.514	0.567	-0.001	-0.004	-0.048	0.000
227	A	227	LEU	0	0.012	0.006	8.575	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.029	0.000	11.347	0.042	0.042	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.077	0.037	14.519	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.019	-0.010	17.665	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.061	-0.028	16.502	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.003	0.002	14.164	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	HIS	0	0.016	0.020	17.233	0.014	0.014	0.000	0.000	0.000	0.000

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