FMO DATABASE

FMODB ID: ZVK7N

Calculation Name: 5F42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F42

Chain ID: A

ChEMBL ID:

UniProt ID: A0Q7Y0

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3495027.633667
FMO2-HF: Nuclear repulsion	3388962.720826
FMO2-HF: Total energy	-106064.91284
FMO2-MP2: Total energy	-106370.689218

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.
-9.493	-7.802	10.185	-5.511	-6.369	-0.026

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 : 0.028 / q_NPA : 0.010

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	HIS	0	0.019	0.010	3.510	-1.097	1.182	0.021	-1.151	-1.150	0.004
4	A	4	SER	0	0.016	-0.003	5.123	0.014	0.101	-0.001	-0.003	-0.083	0.000
5	A	5	LEU	0	-0.019	-0.010	7.516	0.193	0.193	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.045	0.001	8.223	0.130	0.130	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.006	-0.005	10.006	0.123	0.123	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.028	0.002	8.730	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.043	0.058	12.176	0.087	0.087	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.904	-0.959	13.719	-0.697	-0.697	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.052	-0.035	14.755	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.028	0.000	12.322	0.058	0.058	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.842	0.908	11.571	0.718	0.718	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.024	0.011	5.524	0.055	0.055	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.018	0.015	7.268	0.029	0.029	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.885	-0.945	4.943	-1.667	-1.653	-0.001	-0.003	-0.011	0.000
17	A	17	SER	0	-0.019	-0.013	3.960	0.845	1.281	0.003	-0.089	-0.350	0.000
18	A	18	ALA	0	-0.038	-0.002	3.983	0.076	0.454	0.001	-0.176	-0.204	0.000
19	A	19	ILE	0	-0.029	-0.013	1.928	-9.963	-11.716	10.134	-4.207	-4.174	-0.031
20	A	20	ILE	0	0.005	0.000	3.341	2.643	2.893	0.028	0.118	-0.397	0.001
21	A	21	GLY	0	0.071	0.032	5.977	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.018	-0.006	7.411	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.012	-0.034	9.823	0.094	0.094	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.080	0.008	9.881	0.129	0.129	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.015	-0.006	12.325	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.018	-0.008	10.179	0.033	0.033	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.041	0.020	13.712	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.830	0.870	15.671	0.458	0.458	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.048	-0.044	17.588	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.008	0.028	12.698	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.029	-0.015	12.859	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.012	-0.009	8.136	0.034	0.034	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.038	0.022	9.183	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.806	-0.906	7.823	-0.750	-0.750	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.057	-0.042	6.673	0.186	0.186	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.001	0.015	7.523	0.266	0.266	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.824	-0.882	6.308	-1.348	-1.348	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.003	0.001	7.295	0.535	0.535	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.876	0.929	8.314	0.188	0.188	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.004	-0.021	9.415	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.030	-0.014	11.407	0.054	0.054	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.009	0.004	12.183	0.090	0.090	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.007	0.008	14.024	-0.131	-0.131	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.028	-0.016	12.675	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.073	0.036	15.911	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.777	-0.883	17.864	-0.617	-0.617	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.036	-0.027	19.071	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.004	0.027	16.543	0.030	0.030	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.004	-0.001	15.641	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.022	-0.008	12.321	0.061	0.061	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.061	0.036	12.881	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.838	0.899	11.102	0.163	0.163	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.016	10.619	0.110	0.110	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.037	-0.015	11.606	0.192	0.192	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.815	0.878	9.241	0.287	0.287	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.022	0.007	11.577	0.147	0.147	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.032	-0.030	12.135	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.046	0.037	14.635	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.008	-0.035	15.662	0.091	0.091	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.035	0.017	16.478	0.044	0.044	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.070	-0.046	17.501	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.022	-0.005	15.572	0.050	0.050	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.026	0.002	18.199	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.864	-0.907	20.626	-0.523	-0.523	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.843	-0.908	22.801	-0.319	-0.319	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.048	-0.015	26.533	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.006	0.011	28.955	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.796	-0.887	31.325	-0.179	-0.179	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.003	0.000	34.327	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.089	-0.072	36.642	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.063	-0.038	28.137	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.920	0.951	33.719	0.179	0.179	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.995	1.000	28.098	0.305	0.305	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.019	-0.013	30.735	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.852	-0.917	31.172	-0.224	-0.224	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.053	-0.025	23.836	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.022	-0.029	25.806	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.022	-0.016	20.583	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.010	0.008	19.400	0.034	0.034	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.008	-0.003	19.312	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.031	-0.017	16.506	0.046	0.046	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.079	0.048	17.050	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.824	-0.909	15.475	-0.485	-0.485	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.041	14.922	0.052	0.052	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.018	0.005	16.147	0.108	0.108	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.026	-0.012	15.677	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.014	0.006	16.277	0.045	0.045	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.856	0.910	16.590	0.169	0.169	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.718	-0.861	18.186	-0.305	-0.305	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.067	-0.024	19.543	0.044	0.044	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.002	0.029	20.176	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.023	-0.012	21.032	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.017	0.004	19.631	0.030	0.030	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.069	0.037	22.064	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.071	0.056	24.292	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.033	-0.013	24.941	0.027	0.027	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.051	-0.071	28.144	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.055	0.011	31.430	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.752	0.880	33.662	0.193	0.193	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.856	-0.896	33.420	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.006	-0.011	29.219	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.065	0.052	28.785	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.038	-0.024	24.028	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.036	-0.022	24.264	0.034	0.034	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.035	-0.022	23.302	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.005	-0.008	20.890	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.042	0.041	21.432	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.012	0.001	19.542	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.003	-0.016	19.452	0.022	0.022	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.018	-0.005	20.743	0.059	0.059	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.026	-0.013	20.505	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.023	0.012	20.690	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.011	0.002	21.010	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	CYS	0	0.007	0.005	21.608	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.014	-0.034	23.305	0.031	0.031	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.067	0.002	24.306	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.067	-0.031	24.761	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.003	-0.009	23.482	0.023	0.023	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.079	0.037	26.220	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.847	0.933	28.014	0.218	0.218	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.725	-0.833	28.166	-0.224	-0.224	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.098	-0.020	27.590	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.902	0.951	27.577	0.164	0.164	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.043	-0.025	25.031	0.023	0.023	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.034	0.014	25.774	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.029	0.010	24.413	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.007	-0.018	24.064	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.061	-0.001	25.555	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.075	-0.034	25.319	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.025	0.012	25.421	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.041	-0.004	25.864	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.043	-0.002	25.860	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.062	0.042	27.306	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.057	-0.002	28.626	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.033	0.015	29.042	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.055	-0.027	28.196	0.018	0.018	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.053	0.023	30.619	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.069	0.023	31.582	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.037	-0.059	31.964	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.015	0.011	31.897	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.053	-0.024	31.325	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.005	-0.002	29.544	0.015	0.015	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.753	-0.866	29.931	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.817	-0.921	28.561	-0.157	-0.157	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.012	-0.017	28.693	0.015	0.015	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.010	0.016	30.227	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.038	-0.023	30.166	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.003	0.003	30.691	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.002	-0.016	30.737	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.026	-0.025	31.064	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.004	-0.017	31.605	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.043	0.011	33.382	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.039	0.034	33.378	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.036	-0.030	33.911	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.041	0.013	35.216	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.030	0.010	35.618	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.012	-0.013	35.969	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.099	-0.019	37.053	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.778	0.847	35.701	0.115	0.115	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.020	-0.015	34.259	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.053	0.029	34.605	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.856	0.913	33.595	0.104	0.104	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	0.002	33.296	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.033	0.012	34.928	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.016	-0.016	34.612	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.005	0.001	35.457	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.032	0.020	35.706	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.033	-0.013	34.863	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.023	-0.007	36.059	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.011	0.014	37.635	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.004	0.006	38.030	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.023	0.019	37.550	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.043	0.016	39.344	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.807	0.902	41.864	0.087	0.087	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.696	-0.810	40.271	-0.118	-0.118	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.012	-0.016	38.694	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.012	-0.001	39.529	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.042	0.032	38.507	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.026	-0.043	38.116	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.040	-0.013	39.691	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.008	0.021	39.658	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.013	-0.005	39.939	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.060	0.021	40.525	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.074	0.033	41.281	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.020	0.009	43.114	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.007	-0.018	45.474	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.011	-0.004	44.689	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.029	0.009	44.025	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.052	-0.042	41.626	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.031	0.017	43.738	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.023	-0.010	44.786	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.043	-0.019	44.352	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.024	0.019	45.824	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.014	-0.013	42.457	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.032	0.022	35.538	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.022	-0.044	39.351	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.804	-0.874	36.879	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.018	0.004	35.217	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.023	-0.018	35.700	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.944	0.965	37.979	0.027	0.027	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.826	0.896	33.244	0.030	0.030	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.831	0.922	31.168	0.085	0.085	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.014	0.022	34.640	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.029	-0.009	35.819	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.025	-0.005	40.080	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.001	-0.013	43.577	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.862	-0.934	46.708	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.793	-0.884	42.183	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.048	-0.013	42.520	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.932	0.969	45.103	0.024	0.024	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.804	0.881	47.306	0.033	0.033	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.046	0.024	41.700	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.910	0.948	45.923	0.037	0.037	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.796	-0.861	48.217	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.052	0.024	46.954	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.032	-0.010	46.415	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.844	0.902	48.893	0.034	0.034	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.039	-0.018	51.633	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.012	0.003	46.649	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.035	-0.028	46.546	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.813	0.885	52.392	0.048	0.048	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.838	0.910	55.056	0.042	0.042	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.081	0.062	57.584	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.057	-0.013	55.827	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.033	0.018	56.368	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.008	-0.014	49.203	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.874	0.925	52.763	0.050	0.050	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.737	-0.860	54.685	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.003	0.002	52.408	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.021	-0.003	47.300	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.814	-0.895	51.312	-0.057	-0.057	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.014	0.005	53.781	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.040	-0.025	47.509	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.817	0.891	49.048	0.061	0.061	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.878	-0.886	50.613	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.015	-0.025	50.388	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.042	-0.030	46.422	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.795	0.898	47.382	0.046	0.046	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.885	-0.937	49.285	-0.038	-0.038	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.834	-0.896	47.115	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	241	LYS	1	1.006	0.990	40.871	0.041	0.041	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.016	0.000	40.569	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.014	-0.011	41.830	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.736	-0.861	38.632	-0.094	-0.094	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.023	-0.011	38.210	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.003	-0.008	40.169	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.004	0.000	43.425	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.793	-0.854	37.729	-0.115	-0.115	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.022	0.005	38.374	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.040	-0.033	40.987	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.028	-0.014	44.493	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.042	-0.034	40.370	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.105	-0.063	41.591	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.935	0.956	35.842	0.156	0.156	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.834	0.904	40.572	0.123	0.123	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.000	0.004	44.093	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.007	-0.001	43.533	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.002	0.016	42.656	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.921	0.946	45.739	0.072	0.072	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.695	-0.837	48.686	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.037	-0.024	50.390	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ASN	0	0.026	0.026	53.113	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.006	-0.008	53.981	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.015	0.008	55.794	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.040	-0.022	58.582	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.055	-0.032	55.236	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.885	-0.939	57.704	-0.039	-0.039	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.946	0.951	58.863	0.032	0.032	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.027	-0.006	61.415	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.007	0.011	61.573	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.019	-0.009	61.544	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.060	-0.023	63.675	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.012	-0.004	66.481	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.951	-0.964	69.312	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.001	0.003	70.489	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.054	-0.028	68.569	-0.001	-0.001	0.000	0.000	0.000	0.000

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