FMO DATABASE

FMODB ID: VQJ81

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2829654.944909
FMO2-HF: Nuclear repulsion	2740514.133863
FMO2-HF: Total energy	-89140.811047
FMO2-MP2: Total energy	-89401.153673

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.
-9.183	-6.111	8.922	-5.268	-6.726	-0.035

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 : -0.006 / q_NPA : -0.005

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	0.757	0.854	2.159	-1.713	0.417	2.550	-1.795	-2.885	0.010
4	A	4	VAL	0	0.034	0.017	4.668	0.515	0.629	-0.001	-0.013	-0.099	0.000
5	A	5	VAL	0	0.010	0.009	7.161	0.055	0.055	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.019	0.004	9.534	0.084	0.084	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.023	-0.016	13.381	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.014	-0.002	15.968	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.857	-0.923	18.869	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.007	-0.017	21.698	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.796	0.882	24.501	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.728	0.813	27.748	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.053	-0.039	31.018	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.910	-0.956	33.791	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.008	0.003	35.168	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.928	-0.962	31.574	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.013	-0.012	26.567	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.011	0.018	27.991	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.043	0.022	22.757	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.029	-0.014	24.480	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.030	0.001	23.587	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.021	-0.016	25.033	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.036	0.009	24.007	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.080	0.035	24.929	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.906	0.959	26.396	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.887	0.960	28.629	0.034	0.034	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.080	0.045	28.505	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.039	-0.055	25.492	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.003	0.005	28.951	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.028	-0.011	25.772	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.038	0.023	27.630	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.024	-0.025	21.408	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.861	0.894	23.192	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.797	-0.866	23.987	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.010	-0.028	19.959	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.012	0.012	18.144	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.052	0.031	18.397	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.849	-0.892	19.776	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.007	-0.013	15.063	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.731	-0.815	14.689	-0.153	-0.153	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.842	0.907	15.768	0.077	0.077	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.752	0.874	16.810	0.122	0.122	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.005	0.010	13.928	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.064	-0.022	11.567	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.028	0.003	7.635	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.773	-0.870	7.150	-0.341	-0.341	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.015	0.014	9.526	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.033	-0.002	12.808	0.046	0.046	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.015	0.004	14.139	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.038	-0.026	17.775	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.025	-0.019	20.271	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.010	0.005	23.703	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.788	-0.854	26.295	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.885	0.931	25.373	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.813	-0.898	23.533	0.032	0.032	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.075	-0.015	25.360	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.071	-0.068	27.492	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.869	0.949	26.305	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.002	0.003	28.820	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.028	0.022	26.163	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.022	-0.047	19.165	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.699	-0.798	23.638	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.048	-0.031	23.883	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.861	-0.896	25.169	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.003	0.006	22.878	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.022	-0.017	19.278	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.893	0.952	21.375	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.027	-0.010	23.931	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.014	-0.001	18.534	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.807	0.876	14.680	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.051	-0.029	19.618	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.065	-0.018	21.084	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.042	-0.043	15.492	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.049	-0.050	14.675	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.040	0.006	10.405	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.009	0.003	7.799	0.064	0.064	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.018	-0.007	11.041	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.017	9.421	0.062	0.062	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.035	0.011	13.670	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.002	-0.006	16.952	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.074	0.038	18.774	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.031	0.001	22.393	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.054	-0.017	22.021	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.060	-0.061	24.088	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.827	0.930	26.034	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.047	0.046	23.091	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.786	-0.913	23.659	0.095	0.095	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.046	0.032	24.079	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.021	-0.004	19.260	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.033	0.020	20.493	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.890	-0.950	22.601	0.063	0.063	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.013	-0.010	19.598	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.026	0.013	16.128	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.014	0.001	19.473	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.065	-0.038	21.985	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.015	0.014	19.261	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.027	-0.012	16.438	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.777	-0.874	11.956	0.086	0.086	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.762	0.853	6.595	-0.485	-0.485	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.003	0.010	13.626	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.007	0.009	14.197	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.005	0.015	16.111	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.017	-0.005	18.956	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.027	-0.026	21.952	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.022	0.026	21.592	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.019	-0.026	23.382	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.017	0.005	26.122	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.000	0.004	26.019	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.894	0.942	25.042	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.862	-0.920	25.561	0.088	0.088	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.053	-0.043	25.341	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.726	-0.865	24.654	0.145	0.145	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.033	0.002	19.491	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.852	0.925	20.853	-0.164	-0.164	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.935	-0.952	21.849	0.141	0.141	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.014	0.009	19.317	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.879	0.933	14.960	-0.435	-0.435	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.856	-0.918	18.105	0.300	0.300	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.007	-0.016	20.756	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.032	-0.020	15.786	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.802	0.913	16.634	-0.266	-0.266	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.870	0.938	18.836	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.007	-0.014	20.972	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.045	0.040	18.947	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.002	0.012	17.140	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.048	0.011	13.034	0.035	0.035	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.024	0.005	10.000	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.003	-0.008	10.289	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.009	-0.010	10.948	0.061	0.061	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.015	0.011	12.987	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.000	0.003	10.616	0.053	0.053	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.024	-0.004	13.120	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.019	0.014	14.505	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.047	-0.028	15.747	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.833	-0.900	17.071	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.010	-0.021	19.069	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.824	0.901	20.826	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.751	0.824	20.343	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.067	-0.053	25.496	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.900	-0.947	28.984	0.020	0.020	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.019	-0.002	28.625	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.814	-0.906	25.875	0.053	0.053	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.013	-0.005	20.973	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.021	0.009	23.926	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.042	0.024	21.108	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.041	-0.019	22.740	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.050	0.025	23.309	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.029	-0.032	25.393	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.082	0.039	23.768	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.065	0.031	24.206	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.806	0.897	25.018	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.904	0.960	28.112	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.075	0.043	27.719	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.029	-0.037	25.456	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.005	0.005	28.413	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.036	-0.011	24.972	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.058	0.022	25.321	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.032	-0.029	17.636	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.805	0.867	20.252	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.790	-0.871	21.144	0.099	0.099	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.013	-0.016	19.901	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.013	0.013	15.460	0.013	0.013	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.045	0.028	17.645	0.029	0.029	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.846	-0.894	19.752	0.137	0.137	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.030	0.003	16.023	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.758	-0.823	14.813	0.448	0.448	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.819	0.902	17.176	-0.136	-0.136	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.751	0.849	20.697	-0.169	-0.169	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.035	0.011	18.950	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.027	0.026	14.712	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.011	-0.011	12.741	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.753	-0.853	6.043	1.045	1.045	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.004	0.006	9.729	-0.147	-0.147	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.022	-0.003	9.941	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.007	0.006	11.812	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.032	-0.025	13.761	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.020	-0.044	16.444	0.013	0.013	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.014	0.003	18.488	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.811	-0.865	21.789	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.915	0.958	18.828	0.034	0.034	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.785	-0.887	19.491	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.082	-0.018	20.597	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.067	-0.056	21.887	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.875	0.954	20.947	0.079	0.079	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.038	0.002	21.508	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.019	-0.013	17.899	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.020	-0.031	12.351	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.718	-0.803	15.554	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.014	-0.004	13.907	0.019	0.019	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.858	-0.900	15.157	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.004	0.013	16.868	0.013	0.013	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.026	-0.016	10.429	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.936	0.968	13.191	0.057	0.057	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.033	-0.012	14.684	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.033	0.004	13.247	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.799	0.885	7.096	-0.739	-0.739	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.033	-0.010	12.448	0.056	0.056	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.060	-0.021	15.073	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.060	-0.050	11.797	0.023	0.023	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.050	-0.056	11.967	0.058	0.058	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.064	-0.016	10.351	0.192	0.192	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.016	0.007	5.030	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.021	-0.011	6.354	-0.435	-0.435	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.013	-0.005	6.474	-0.231	-0.231	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.020	0.003	7.918	0.099	0.099	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.015	-0.003	10.408	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.054	0.027	13.516	0.028	0.028	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.034	0.011	16.547	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.045	-0.004	14.927	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.021	-0.043	16.821	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.813	0.927	17.892	0.099	0.099	0.000	0.000	0.000	0.000
212	A	212	MET	0	0.044	0.029	12.378	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.785	-0.932	13.816	-0.117	-0.117	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.035	0.022	13.589	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.018	0.009	10.006	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.035	0.022	8.775	0.025	0.025	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.867	-0.934	9.868	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.012	-0.010	10.025	0.020	0.020	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	-0.006	5.893	0.081	0.081	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.030	-0.004	7.120	0.016	0.016	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.084	-0.040	8.905	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.020	0.010	8.048	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.037	-0.008	6.916	0.208	0.208	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.774	-0.875	2.724	1.013	2.247	0.417	-0.583	-1.069	0.000
225	A	225	ALA	0	-0.010	-0.006	2.026	-9.188	-9.676	5.957	-2.859	-2.609	-0.045
226	A	226	ALA	0	0.001	0.002	4.624	0.651	0.733	-0.001	-0.018	-0.064	0.000
227	A	227	LEU	0	0.005	0.020	8.370	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.022	0.001	11.162	0.056	0.056	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.060	0.036	14.265	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.035	-0.032	17.671	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.051	-0.028	16.371	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.028	0.017	14.147	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.008	0.012	17.587	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)