FMO DATABASE

FMODB ID: Q1GJY

Calculation Name: 4MJK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MJK

Chain ID: A

ChEMBL ID:

UniProt ID: O28407

Base Structure: X-ray

Registration Date: 2023-06-19

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3193145.716748
FMO2-HF: Nuclear repulsion	3098936.271039
FMO2-HF: Total energy	-94209.44571
FMO2-MP2: Total energy	-94487.542933

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.
-16.876	-6.599	9.514	-6.946	-12.846	-0.055

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 : -0.038 / q_NPA : -0.009

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	GLY	0	0.038	0.021	3.841	-1.124	0.450	-0.022	-0.784	-0.767	0.003
4	A	4	TYR	0	-0.056	-0.051	6.607	0.194	0.194	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.004	0.008	10.298	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.004	-0.011	13.173	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.727	-0.819	16.280	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.050	-0.038	19.690	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.882	-0.940	22.278	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.035	-0.043	23.394	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.003	-0.002	28.193	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.017	-0.023	31.513	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.059	0.026	29.825	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.008	-0.002	27.493	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.031	0.002	29.575	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.015	0.005	26.718	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.934	0.947	28.625	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.001	0.003	24.478	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.026	0.025	28.976	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.048	-0.024	30.322	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.052	-0.019	27.226	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.010	-0.005	30.702	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.902	0.952	25.627	0.109	0.109	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.031	0.028	25.012	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.036	0.019	26.822	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.020	0.016	28.838	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.077	-0.049	31.022	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.021	0.006	26.234	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.030	-0.047	26.746	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.015	-0.039	22.772	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.030	-0.009	22.305	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.019	0.011	21.733	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.067	0.044	16.652	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.035	0.010	17.605	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.047	-0.020	19.323	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.034	0.021	14.572	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.026	0.007	12.978	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.030	0.012	16.840	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.042	-0.013	20.062	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.028	0.014	14.067	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.040	0.019	17.526	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.811	-0.897	18.638	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.036	-0.016	19.388	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.008	-0.006	14.890	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.009	0.003	19.426	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.899	0.932	22.472	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.871	-0.895	21.321	0.038	0.038	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.845	0.898	17.806	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.048	0.028	24.594	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.034	-0.013	25.433	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.020	0.036	24.885	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.853	-0.942	24.934	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.014	-0.005	24.104	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.802	0.872	25.189	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.093	0.054	24.532	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYN	0	-0.095	-0.058	20.440	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.824	-0.930	20.969	-0.118	-0.118	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.006	0.044	16.274	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.044	-0.014	16.122	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.053	0.024	16.006	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.865	-0.931	14.178	-0.176	-0.176	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.059	-0.038	11.701	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.043	0.013	11.016	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.918	-0.963	11.772	-0.470	-0.470	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.059	-0.024	7.558	-0.253	-0.253	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.035	0.011	6.738	-0.310	-0.310	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.003	2.310	-1.207	-0.647	1.813	-0.433	-1.939	-0.005
68	A	68	ALA	0	0.032	0.010	6.419	0.219	0.219	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.011	0.001	9.172	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.051	0.050	12.225	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.036	-0.037	14.446	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.805	0.892	17.192	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.024	-0.002	20.096	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.010	0.000	20.294	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.019	-0.013	24.109	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.052	-0.008	26.501	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.022	0.009	28.035	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.004	-0.007	27.465	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.015	0.006	30.353	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.857	0.912	30.869	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.056	0.008	34.021	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.005	0.008	35.640	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.793	-0.873	34.610	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.020	0.012	37.405	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.061	-0.057	40.298	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.952	0.987	39.183	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.015	0.008	40.206	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.077	-0.005	43.979	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.008	-0.010	46.492	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.863	-0.939	48.772	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.052	-0.020	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	105	ALA	0	0.056	0.018	44.981	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	106	LYS	1	0.879	0.934	42.437	0.019	0.019	0.000	0.000	0.000	0.000
94	A	107	SER	0	0.004	-0.008	39.639	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.040	-0.021	38.664	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.823	-0.907	37.182	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.042	0.033	38.704	0.002	0.002	0.000	0.000	0.000	0.000
98	A	111	PRO	0	0.016	-0.003	37.982	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.035	-0.009	37.036	0.000	0.000	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.818	0.913	33.819	0.047	0.047	0.000	0.000	0.000	0.000
101	A	114	GLY	0	0.049	0.001	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.789	0.914	30.855	0.021	0.021	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.034	-0.038	29.755	0.002	0.002	0.000	0.000	0.000	0.000
104	A	117	ILE	0	-0.001	0.012	31.656	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.008	-0.005	26.781	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	SER	0	-0.002	-0.005	30.878	0.001	0.001	0.000	0.000	0.000	0.000
107	A	120	SER	0	0.009	-0.018	31.354	0.001	0.001	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.046	-0.024	30.365	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.016	-0.021	30.621	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.913	-0.955	34.181	0.016	0.016	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.853	-0.891	29.466	0.031	0.031	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.040	0.032	30.409	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	126	PRO	0	-0.029	-0.003	28.629	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.877	0.928	23.999	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.047	-0.028	20.115	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	ARG	1	0.813	0.886	15.949	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	130	TRP	0	-0.012	-0.027	14.826	0.003	0.003	0.000	0.000	0.000	0.000
118	A	131	PHE	0	0.000	0.002	7.846	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.037	-0.019	9.607	0.004	0.004	0.000	0.000	0.000	0.000
120	A	133	VAL	0	0.013	0.006	3.642	-0.330	-0.007	0.009	-0.059	-0.273	0.000
121	A	134	PHE	0	-0.003	-0.003	4.537	-0.058	0.160	-0.001	-0.050	-0.167	0.000
122	A	135	LYS	1	0.844	0.895	2.374	-3.309	-1.110	2.728	-2.433	-2.494	-0.025
123	A	136	GLU	-1	-0.819	-0.902	2.577	-3.072	-0.677	1.051	-1.376	-2.071	-0.016
124	A	137	GLU	-1	-0.880	-0.950	4.476	-0.125	-0.038	-0.001	-0.007	-0.079	0.000
125	A	138	ALA	0	0.002	0.021	7.099	-0.128	-0.128	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.005	-0.004	9.149	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.837	-0.908	11.561	0.103	0.103	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.794	-0.923	13.327	0.117	0.117	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.878	0.936	14.451	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	143	ILE	0	-0.073	-0.028	16.316	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	144	LEU	0	0.041	0.028	12.376	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	145	TRP	0	0.024	0.014	17.017	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.782	0.892	20.225	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	147	ILE	0	-0.012	0.007	17.561	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	148	HIS	0	0.040	0.021	22.092	0.002	0.002	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.699	0.824	24.741	0.047	0.047	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.061	0.045	20.886	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.047	0.029	24.338	0.002	0.002	0.000	0.000	0.000	0.000
139	A	152	SER	0	-0.080	-0.069	26.615	0.000	0.000	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.959	0.960	29.583	0.036	0.036	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.749	-0.819	31.525	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	155	SER	0	-0.007	0.016	28.313	0.003	0.003	0.000	0.000	0.000	0.000
143	A	156	ARG	1	0.881	0.933	27.893	0.006	0.006	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.016	-0.010	23.601	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.017	0.006	25.688	0.000	0.000	0.000	0.000	0.000	0.000
146	A	159	VAL	0	-0.021	0.001	19.262	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	160	VAL	0	-0.015	-0.018	22.360	0.004	0.004	0.000	0.000	0.000	0.000
148	A	161	ASP	-1	-0.869	-0.941	19.437	0.075	0.075	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.073	-0.027	14.574	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.965	0.998	13.387	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	164	LYS	1	0.868	0.944	8.922	-0.372	-0.372	0.000	0.000	0.000	0.000
152	A	165	VAL	0	-0.058	-0.036	7.809	0.074	0.074	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.960	0.971	5.945	-0.798	-0.798	0.000	0.000	0.000	0.000
154	A	167	VAL	0	0.006	0.010	2.656	-0.636	-0.013	0.521	-0.229	-0.915	0.000
155	A	168	THR	0	-0.036	-0.016	4.329	0.374	0.498	-0.001	-0.025	-0.099	0.000
156	A	169	GLN	0	0.013	0.002	2.652	-3.773	-2.047	0.905	-0.832	-1.799	-0.011
157	A	170	LYS	1	0.799	0.875	5.596	-1.136	-1.111	-0.001	-0.010	-0.014	0.000
158	A	171	ASP	-1	-0.875	-0.926	8.515	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.031	0.022	10.728	0.035	0.035	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.027	-0.012	14.520	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	174	ILE	0	-0.030	-0.008	12.787	0.040	0.040	0.000	0.000	0.000	0.000
162	A	175	SER	0	-0.027	-0.022	16.189	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.015	-0.022	14.872	0.019	0.019	0.000	0.000	0.000	0.000
164	A	177	ASP	-1	-0.747	-0.869	17.249	0.080	0.080	0.000	0.000	0.000	0.000
165	A	178	TYR	0	-0.076	-0.061	14.702	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.040	-0.022	17.022	0.000	0.000	0.000	0.000	0.000	0.000
167	A	180	PHE	0	0.003	-0.007	15.215	0.008	0.008	0.000	0.000	0.000	0.000
168	A	181	PRO	0	-0.018	0.001	13.025	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.010	-0.031	16.249	0.012	0.012	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.776	-0.884	16.470	-0.165	-0.165	0.000	0.000	0.000	0.000
171	A	184	ASP	-1	-0.826	-0.907	17.719	-0.120	-0.120	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.003	0.007	15.172	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	186	VAL	0	-0.058	-0.023	13.825	0.022	0.022	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.853	-0.916	16.393	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.067	-0.032	19.546	0.017	0.017	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.798	0.884	20.632	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.025	0.008	23.201	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.070	-0.029	24.160	0.006	0.006	0.000	0.000	0.000	0.000
179	A	192	LEU	0	-0.010	0.002	23.314	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	193	SER	0	0.002	-0.009	25.970	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	194	GLN	0	0.011	-0.013	26.752	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	195	ARG	1	0.835	0.916	28.548	0.010	0.010	0.000	0.000	0.000	0.000
183	A	196	TRP	0	0.084	0.054	19.573	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.816	-0.866	26.023	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	198	PHE	0	0.006	-0.005	24.611	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.798	-0.859	23.825	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	200	VAL	0	0.019	0.020	22.982	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	201	TYR	0	0.004	-0.036	20.219	0.005	0.005	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.012	-0.018	21.558	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.020	-0.027	15.620	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	204	PRO	0	-0.018	-0.004	14.035	0.005	0.005	0.000	0.000	0.000	0.000
192	A	205	PHE	0	-0.046	-0.012	9.956	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	206	GLU	-1	-0.894	-0.934	12.791	-0.238	-0.238	0.000	0.000	0.000	0.000
194	A	207	VAL	0	-0.032	-0.021	12.161	-0.120	-0.120	0.000	0.000	0.000	0.000
195	A	208	LYS	1	0.963	0.999	12.175	0.532	0.532	0.000	0.000	0.000	0.000
196	A	217	MET	0	-0.027	-0.023	8.844	0.036	0.036	0.000	0.000	0.000	0.000
197	A	218	SER	0	-0.037	-0.032	12.417	0.062	0.062	0.000	0.000	0.000	0.000
198	A	219	TYR	0	-0.034	-0.032	15.426	0.024	0.024	0.000	0.000	0.000	0.000
199	A	220	ILE	0	-0.038	-0.013	11.225	0.031	0.031	0.000	0.000	0.000	0.000
200	A	221	SER	0	-0.059	-0.020	14.707	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	222	GLY	0	0.065	0.041	14.606	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	223	LYS	1	0.737	0.877	17.277	0.224	0.224	0.000	0.000	0.000	0.000
203	A	224	LYS	1	0.935	0.945	19.215	0.209	0.209	0.000	0.000	0.000	0.000
204	A	225	ALA	0	0.010	0.015	21.422	0.002	0.002	0.000	0.000	0.000	0.000
205	A	226	VAL	0	-0.020	-0.001	16.282	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	227	LEU	0	0.021	0.018	19.660	0.016	0.016	0.000	0.000	0.000	0.000
207	A	228	TYR	0	-0.006	-0.014	14.386	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	229	ARG	1	0.846	0.928	19.651	0.034	0.034	0.000	0.000	0.000	0.000
209	A	230	ILE	0	-0.013	-0.017	20.271	0.001	0.001	0.000	0.000	0.000	0.000
210	A	231	PRO	0	0.058	0.057	20.659	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	232	ILE	0	-0.050	-0.030	23.628	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	233	MET	0	0.037	0.037	25.223	0.001	0.001	0.000	0.000	0.000	0.000
213	A	234	THR	0	-0.025	-0.017	28.036	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	235	SER	0	0.017	0.001	30.673	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	236	ILE	0	0.029	0.021	29.268	0.002	0.002	0.000	0.000	0.000	0.000
216	A	237	PHE	0	-0.011	-0.010	29.313	0.003	0.003	0.000	0.000	0.000	0.000
217	A	238	SER	0	-0.051	-0.023	28.605	0.004	0.004	0.000	0.000	0.000	0.000
218	A	239	THR	0	0.040	0.028	22.180	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	240	PRO	0	-0.034	-0.009	23.902	0.004	0.004	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-0.835	-0.908	20.911	0.108	0.108	0.000	0.000	0.000	0.000
221	A	242	CYS	0	-0.106	-0.040	20.974	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	243	LEU	0	0.076	0.038	20.177	0.018	0.018	0.000	0.000	0.000	0.000
223	A	244	VAL	0	-0.012	-0.027	16.563	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.826	-0.908	16.709	0.049	0.049	0.000	0.000	0.000	0.000
225	A	246	VAL	0	-0.041	-0.013	10.958	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	247	GLY	0	0.056	0.020	12.018	0.032	0.032	0.000	0.000	0.000	0.000
227	A	248	GLY	0	0.011	0.006	12.739	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	249	ASP	-1	-0.767	-0.898	10.595	-0.490	-0.490	0.000	0.000	0.000	0.000
229	A	250	PHE	0	-0.019	-0.005	9.360	-0.168	-0.168	0.000	0.000	0.000	0.000
230	A	251	LYS	1	0.857	0.918	5.073	0.340	0.340	0.000	0.000	0.000	0.000
231	A	252	ALA	0	0.013	0.015	7.858	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	253	TYR	0	-0.029	-0.049	2.848	-1.167	-0.879	2.514	-0.703	-2.099	-0.001
233	A	254	GLU	-1	-0.786	-0.870	7.388	0.182	0.182	0.000	0.000	0.000	0.000
234	A	255	ALA	0	0.024	0.000	8.038	0.160	0.160	0.000	0.000	0.000	0.000
235	A	256	GLY	0	-0.027	-0.007	9.958	-0.080	-0.080	0.000	0.000	0.000	0.000
236	A	257	GLY	0	0.029	0.004	13.566	0.030	0.030	0.000	0.000	0.000	0.000
237	A	258	GLU	-1	-0.795	-0.846	12.166	0.100	0.100	0.000	0.000	0.000	0.000
238	A	259	VAL	0	0.045	0.014	11.259	0.089	0.089	0.000	0.000	0.000	0.000
239	A	260	VAL	0	-0.012	0.011	9.090	-0.096	-0.096	0.000	0.000	0.000	0.000
240	A	261	ILE	0	0.008	0.007	9.999	0.136	0.136	0.000	0.000	0.000	0.000
241	A	262	GLY	0	0.003	-0.011	8.473	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.789	0.896	6.941	0.874	0.874	0.000	0.000	0.000	0.000
243	A	264	CYS	0	-0.031	-0.009	4.537	-0.689	-0.554	-0.001	-0.005	-0.130	0.000

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