FMO DATABASE

FMODB ID: K3LM3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3199176.176691
FMO2-HF: Nuclear repulsion	3104965.79734
FMO2-HF: Total energy	-94210.379351
FMO2-MP2: Total energy	-94488.450756

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.
-16.089	-5.144	8.566	-6.846	-12.664	-0.049

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 : -0.040 / q_NPA : -0.008

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	0.048	0.023	3.856	-1.196	0.540	-0.021	-0.921	-0.794	0.003
4	A	4	TYR	0	-0.044	-0.047	6.609	0.136	0.136	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.017	0.023	10.399	0.005	0.005	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.020	-0.024	13.238	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.733	-0.816	16.466	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.033	-0.020	19.768	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.881	-0.948	22.251	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.020	-0.031	23.478	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.005	-0.010	28.332	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.017	-0.014	31.602	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.054	0.016	30.030	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.013	0.005	27.562	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.024	-0.018	29.647	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.017	0.006	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.926	0.955	28.994	0.036	0.036	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.004	0.000	24.951	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.029	0.023	29.278	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.029	-0.007	30.286	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.002	0.014	27.561	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.028	0.013	30.463	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.826	0.891	25.789	0.096	0.096	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.031	0.030	25.004	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.035	0.016	27.076	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.019	0.018	29.116	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.069	-0.061	31.527	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.014	0.007	26.306	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.029	-0.048	26.827	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.004	-0.028	22.758	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.026	-0.011	22.381	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.025	0.020	21.608	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.048	0.039	16.621	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.035	0.007	17.843	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.036	-0.018	19.557	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.037	0.019	14.882	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.026	0.007	13.217	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.033	0.016	17.080	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.043	-0.016	20.486	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.017	0.006	14.511	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.037	0.020	17.996	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.810	-0.909	18.882	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.023	-0.005	19.658	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.007	-0.009	14.886	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.016	0.022	19.275	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.844	0.919	22.281	0.035	0.035	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.858	-0.893	21.513	0.027	0.027	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.817	0.909	17.553	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.027	0.006	24.402	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.051	-0.025	25.415	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.105	0.056	24.968	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.888	-0.930	25.060	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.022	-0.028	24.493	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.822	0.894	25.736	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.088	0.049	25.361	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LYN	0	-0.038	-0.024	20.985	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.863	-0.915	20.931	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.013	0.010	16.367	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.046	-0.015	16.255	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.020	-0.003	16.245	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.862	-0.920	14.312	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.046	-0.025	11.807	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.040	0.008	11.281	-0.086	-0.086	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.951	-0.987	11.809	-0.452	-0.452	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.056	-0.029	7.889	-0.219	-0.219	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.036	0.004	6.907	-0.303	-0.303	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.021	-0.006	2.307	-1.323	-0.657	1.594	-0.397	-1.863	-0.005
68	A	68	ALA	0	0.030	0.002	6.404	0.184	0.184	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.016	-0.005	9.182	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.039	0.046	12.256	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.036	-0.037	14.649	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.823	0.902	17.425	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.027	-0.010	20.381	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.030	-0.012	20.540	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.015	-0.015	24.235	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.063	-0.012	26.697	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.024	-0.002	28.164	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.020	-0.017	27.328	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.002	0.013	30.264	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.849	0.911	30.806	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.045	-0.004	33.977	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.003	0.018	35.510	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.795	-0.871	34.527	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.017	0.007	37.400	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.053	-0.056	40.308	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.932	0.977	39.364	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.008	0.003	39.888	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.061	-0.017	43.824	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.022	0.004	46.333	0.000	0.000	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.776	-0.881	47.964	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.023	0.000	42.852	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	105	ALA	0	0.051	0.023	44.207	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	106	LYS	1	0.801	0.893	42.744	0.019	0.019	0.000	0.000	0.000	0.000
94	A	107	SER	0	-0.024	-0.014	39.746	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.044	-0.024	38.704	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.819	-0.913	37.150	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.048	0.040	38.541	0.002	0.002	0.000	0.000	0.000	0.000
98	A	111	PRO	0	0.003	-0.010	38.060	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.014	0.000	36.934	0.000	0.000	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.807	0.902	33.877	0.048	0.048	0.000	0.000	0.000	0.000
101	A	114	GLY	0	0.032	0.002	31.233	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.800	0.924	30.878	0.021	0.021	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.036	-0.039	29.762	0.001	0.001	0.000	0.000	0.000	0.000
104	A	117	ILE	0	-0.003	0.016	31.467	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.002	-0.008	26.857	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	SER	0	0.006	0.004	30.806	0.002	0.002	0.000	0.000	0.000	0.000
107	A	120	SER	0	0.018	-0.007	31.562	0.002	0.002	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.045	-0.019	30.426	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.020	-0.029	31.057	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.908	-0.951	34.463	0.017	0.017	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.841	-0.878	29.912	0.031	0.031	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.035	0.025	30.406	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	126	PRO	0	-0.030	0.000	28.905	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.858	0.916	24.256	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.031	-0.026	20.283	0.001	0.001	0.000	0.000	0.000	0.000
116	A	129	ARG	1	0.810	0.884	16.152	-0.073	-0.073	0.000	0.000	0.000	0.000
117	A	130	TRP	0	-0.003	-0.024	15.004	0.004	0.004	0.000	0.000	0.000	0.000
118	A	131	PHE	0	-0.011	-0.008	8.052	0.008	0.008	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.024	-0.013	9.991	0.005	0.005	0.000	0.000	0.000	0.000
120	A	133	VAL	0	0.004	-0.001	3.803	-0.237	0.018	0.004	-0.043	-0.216	0.000
121	A	134	PHE	0	0.009	0.005	4.771	0.026	0.211	-0.001	-0.026	-0.158	0.000
122	A	135	LYS	1	0.856	0.901	2.614	-3.633	-0.898	1.389	-1.941	-2.183	-0.019
123	A	136	GLU	-1	-0.805	-0.893	2.691	-0.971	1.276	1.226	-1.477	-1.995	-0.016
124	A	137	GLU	-1	-0.880	-0.949	4.486	-0.240	-0.174	-0.001	-0.004	-0.061	0.000
125	A	138	ALA	0	-0.029	-0.008	7.470	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	139	VAL	0	0.023	0.010	9.479	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.789	-0.868	11.849	0.064	0.064	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.785	-0.909	13.337	0.083	0.083	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.836	0.904	14.873	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	143	ILE	0	-0.058	-0.017	16.601	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	144	LEU	0	0.038	0.020	12.938	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	145	TRP	0	0.039	0.020	17.628	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.762	0.877	20.781	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	147	ILE	0	-0.001	0.003	17.688	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	148	HIS	0	0.057	0.031	22.285	0.002	0.002	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.705	0.830	25.126	0.049	0.049	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.026	0.025	20.870	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.060	0.031	24.607	0.001	0.001	0.000	0.000	0.000	0.000
139	A	152	SER	0	-0.063	-0.061	27.065	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.924	0.943	29.480	0.039	0.039	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.733	-0.802	31.776	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	155	SER	0	-0.025	0.012	28.492	0.002	0.002	0.000	0.000	0.000	0.000
143	A	156	ARG	1	0.844	0.904	28.212	0.008	0.008	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.009	-0.001	24.080	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.006	0.012	26.085	0.000	0.000	0.000	0.000	0.000	0.000
146	A	159	VAL	0	-0.012	-0.010	19.770	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	160	VAL	0	-0.001	-0.006	22.697	0.003	0.003	0.000	0.000	0.000	0.000
148	A	161	ASP	-1	-0.873	-0.935	19.018	0.069	0.069	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.077	-0.037	15.208	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.966	0.991	13.576	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	164	LYS	1	0.847	0.937	8.906	-0.234	-0.234	0.000	0.000	0.000	0.000
152	A	165	VAL	0	-0.050	-0.023	7.801	0.078	0.078	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.957	0.971	5.355	-0.922	-0.922	0.000	0.000	0.000	0.000
154	A	167	VAL	0	-0.003	0.004	2.770	-0.654	0.002	0.471	-0.221	-0.906	0.000
155	A	168	THR	0	-0.032	-0.012	4.387	0.296	0.385	-0.001	-0.021	-0.068	0.000
156	A	169	GLN	0	0.027	0.004	2.657	-4.375	-2.440	1.108	-0.997	-2.046	-0.012
157	A	170	LYS	1	0.795	0.870	5.272	-1.247	-1.203	0.000	-0.024	-0.019	0.000
158	A	171	ASP	-1	-0.860	-0.922	8.120	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.036	0.032	10.539	0.042	0.042	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.036	-0.019	14.361	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	174	ILE	0	-0.030	-0.010	12.922	0.040	0.040	0.000	0.000	0.000	0.000
162	A	175	SER	0	-0.035	-0.036	16.188	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.015	-0.028	15.159	0.023	0.023	0.000	0.000	0.000	0.000
164	A	177	ASP	-1	-0.724	-0.860	17.505	0.081	0.081	0.000	0.000	0.000	0.000
165	A	178	TYR	0	-0.059	-0.045	15.088	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.042	-0.028	17.379	0.000	0.000	0.000	0.000	0.000	0.000
167	A	180	PHE	0	0.009	-0.007	15.202	0.010	0.010	0.000	0.000	0.000	0.000
168	A	181	PRO	0	-0.026	-0.002	12.906	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.019	-0.026	15.864	0.010	0.010	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.784	-0.888	16.604	-0.165	-0.165	0.000	0.000	0.000	0.000
171	A	184	ASP	-1	-0.822	-0.903	17.696	-0.127	-0.127	0.000	0.000	0.000	0.000
172	A	185	GLY	0	-0.004	0.001	14.962	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	186	VAL	0	-0.049	-0.026	13.755	0.014	0.014	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.845	-0.904	16.325	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.064	-0.027	19.441	0.017	0.017	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.776	0.844	20.501	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.027	0.013	22.971	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.080	-0.032	24.062	0.007	0.007	0.000	0.000	0.000	0.000
179	A	192	LEU	0	-0.015	0.003	23.209	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	193	SER	0	0.006	-0.012	26.078	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	194	GLN	0	0.026	-0.003	26.933	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	195	ARG	1	0.821	0.902	28.660	0.009	0.009	0.000	0.000	0.000	0.000
183	A	196	TRP	0	0.059	0.050	19.638	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.782	-0.853	26.158	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	198	PHE	0	-0.005	-0.002	24.785	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.806	-0.866	23.902	-0.044	-0.044	0.000	0.000	0.000	0.000
187	A	200	VAL	0	0.020	0.019	23.218	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	201	TYR	0	0.000	-0.039	20.130	0.006	0.006	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.008	-0.004	21.670	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.015	-0.015	15.371	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	204	PRO	0	-0.008	-0.004	14.120	0.006	0.006	0.000	0.000	0.000	0.000
192	A	205	PHE	0	-0.022	-0.005	10.012	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	206	GLU	-1	-0.775	-0.872	12.980	-0.272	-0.272	0.000	0.000	0.000	0.000
194	A	207	VAL	0	-0.023	-0.010	12.452	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	208	LYS	1	0.956	0.998	12.128	0.526	0.526	0.000	0.000	0.000	0.000
196	A	217	MET	0	-0.029	-0.028	9.104	0.040	0.040	0.000	0.000	0.000	0.000
197	A	218	SER	0	-0.087	-0.061	12.335	0.062	0.062	0.000	0.000	0.000	0.000
198	A	219	TYR	0	-0.011	-0.018	15.352	0.032	0.032	0.000	0.000	0.000	0.000
199	A	220	ILE	0	-0.050	-0.024	11.215	0.031	0.031	0.000	0.000	0.000	0.000
200	A	221	SER	0	-0.073	-0.039	14.287	0.022	0.022	0.000	0.000	0.000	0.000
201	A	222	GLY	0	0.068	0.044	14.868	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	223	LYS	1	0.748	0.882	17.326	0.233	0.233	0.000	0.000	0.000	0.000
203	A	224	LYS	1	0.862	0.902	18.933	0.219	0.219	0.000	0.000	0.000	0.000
204	A	225	ALA	0	-0.017	0.000	21.340	0.010	0.010	0.000	0.000	0.000	0.000
205	A	226	VAL	0	-0.024	-0.002	16.245	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	227	LEU	0	0.010	0.016	19.573	0.018	0.018	0.000	0.000	0.000	0.000
207	A	228	TYR	0	-0.005	-0.031	14.625	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	229	ARG	1	0.836	0.916	19.726	0.032	0.032	0.000	0.000	0.000	0.000
209	A	230	ILE	0	0.003	-0.010	20.299	0.001	0.001	0.000	0.000	0.000	0.000
210	A	231	PRO	0	0.039	0.057	20.610	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	232	ILE	0	-0.041	-0.027	23.616	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	233	MET	0	0.013	0.025	25.467	0.000	0.000	0.000	0.000	0.000	0.000
213	A	234	THR	0	0.001	-0.001	28.056	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	235	SER	0	0.013	-0.004	30.711	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	236	ILE	0	0.046	0.031	29.157	0.002	0.002	0.000	0.000	0.000	0.000
216	A	237	PHE	0	-0.032	-0.012	29.368	0.003	0.003	0.000	0.000	0.000	0.000
217	A	238	SER	0	-0.046	-0.031	28.388	0.003	0.003	0.000	0.000	0.000	0.000
218	A	239	THR	0	0.035	0.028	21.964	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	240	PRO	0	-0.031	-0.005	24.274	0.003	0.003	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-0.826	-0.903	20.890	0.111	0.111	0.000	0.000	0.000	0.000
221	A	242	CYS	0	-0.111	-0.050	20.965	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	243	LEU	0	0.078	0.040	20.203	0.018	0.018	0.000	0.000	0.000	0.000
223	A	244	VAL	0	-0.024	-0.032	16.322	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.825	-0.878	16.339	0.045	0.045	0.000	0.000	0.000	0.000
225	A	246	VAL	0	-0.015	-0.005	10.833	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	247	GLY	0	0.062	0.022	11.740	0.030	0.030	0.000	0.000	0.000	0.000
227	A	248	GLY	0	0.009	0.006	12.406	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	249	ASP	-1	-0.704	-0.855	10.192	-0.546	-0.546	0.000	0.000	0.000	0.000
229	A	250	PHE	0	-0.017	0.006	8.909	-0.194	-0.194	0.000	0.000	0.000	0.000
230	A	251	LYS	1	0.809	0.895	4.833	0.436	0.436	0.000	0.000	0.000	0.000
231	A	252	ALA	0	0.016	0.015	7.682	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	253	TYR	0	-0.035	-0.059	2.804	-1.082	-0.962	2.797	-0.746	-2.171	0.000
233	A	254	GLU	-1	-0.797	-0.868	7.475	0.212	0.212	0.000	0.000	0.000	0.000
234	A	255	ALA	0	0.034	0.000	8.172	0.141	0.141	0.000	0.000	0.000	0.000
235	A	256	GLY	0	-0.003	0.001	10.100	-0.084	-0.084	0.000	0.000	0.000	0.000
236	A	257	GLY	0	-0.004	-0.012	13.436	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	258	GLU	-1	-0.781	-0.826	12.499	0.103	0.103	0.000	0.000	0.000	0.000
238	A	259	VAL	0	0.009	-0.001	11.420	0.091	0.091	0.000	0.000	0.000	0.000
239	A	260	VAL	0	-0.014	0.023	9.302	-0.093	-0.093	0.000	0.000	0.000	0.000
240	A	261	ILE	0	0.021	0.001	10.455	0.133	0.133	0.000	0.000	0.000	0.000
241	A	262	GLY	0	-0.002	-0.013	8.903	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.792	0.907	6.855	0.872	0.872	0.000	0.000	0.000	0.000
243	A	264	CYS	0	-0.016	0.004	4.052	-0.813	-0.602	0.001	-0.028	-0.184	0.000

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