FMO DATABASE

FMODB ID: 6YKZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3487005.69409
FMO2-HF: Nuclear repulsion	3380941.080494
FMO2-HF: Total energy	-106064.613595
FMO2-MP2: Total energy	-106370.33477

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.
-8.501	-6.713	8.918	-4.865	-5.842	-0.017

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 : 0.014

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	0.004	0.006	3.796	-0.900	1.509	-0.016	-1.151	-1.243	0.007
4	A	4	SER	0	0.055	0.012	5.162	0.112	0.203	-0.001	-0.003	-0.087	0.000
5	A	5	LEU	0	-0.062	-0.033	7.546	0.188	0.188	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.053	-0.003	8.465	0.152	0.152	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.004	-0.004	10.167	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.020	0.002	8.624	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.031	0.047	12.020	0.091	0.091	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.884	-0.953	13.463	-0.694	-0.694	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.084	-0.053	14.487	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.041	-0.012	12.018	0.050	0.050	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.907	0.948	11.538	0.624	0.624	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.019	0.001	5.438	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.003	0.013	7.353	0.083	0.083	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.875	-0.946	5.018	-1.550	-1.537	-0.001	-0.003	-0.009	0.000
17	A	17	SER	0	-0.019	-0.014	3.379	-0.285	0.340	0.022	-0.232	-0.416	-0.002
18	A	18	ALA	0	-0.045	-0.003	4.162	0.191	0.477	0.000	-0.135	-0.151	0.000
19	A	19	ILE	0	-0.010	0.000	1.959	-8.609	-10.516	8.900	-3.434	-3.558	-0.022
20	A	20	ILE	0	-0.008	0.000	3.319	2.698	2.969	0.014	0.093	-0.378	0.000
21	A	21	GLY	0	0.077	0.032	5.804	-0.165	-0.165	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.029	-0.009	7.635	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.010	-0.035	9.928	0.111	0.111	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.076	-0.005	9.848	0.133	0.133	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.004	0.007	12.374	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.024	-0.015	10.159	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.044	0.025	13.683	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.812	0.871	15.777	0.460	0.460	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.018	-0.017	17.341	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.011	0.032	12.797	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.027	-0.008	12.849	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.005	-0.006	8.396	0.056	0.056	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.024	0.014	9.316	-0.136	-0.136	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.863	-0.945	8.151	-0.658	-0.658	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.029	-0.029	7.132	0.226	0.226	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.019	0.005	7.770	0.279	0.279	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.800	-0.865	6.647	-1.281	-1.281	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.014	-0.011	7.203	0.518	0.518	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.873	0.933	8.299	0.243	0.243	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.015	-0.018	9.634	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.007	0.007	11.854	0.069	0.069	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.010	0.008	12.248	0.090	0.090	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.019	0.017	14.059	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.031	-0.017	12.637	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.058	0.022	15.849	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.777	-0.895	17.957	-0.602	-0.602	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.046	-0.024	18.938	0.037	0.037	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.001	0.029	16.422	0.036	0.036	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.001	-0.001	15.869	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.012	-0.008	12.607	0.060	0.060	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.055	0.041	13.146	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.855	0.915	11.608	0.128	0.128	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.012	-0.013	11.187	0.084	0.084	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.026	-0.006	11.771	0.202	0.202	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.819	0.886	10.030	0.282	0.282	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.013	-0.001	11.634	0.145	0.145	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.051	-0.043	12.364	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.077	0.047	14.836	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.010	-0.036	15.727	0.089	0.089	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.027	0.026	16.373	0.052	0.052	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.028	-0.010	17.310	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.015	-0.018	15.666	0.051	0.051	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.023	-0.002	18.401	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.902	-0.944	20.642	-0.477	-0.477	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.857	-0.904	22.814	-0.319	-0.319	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.045	-0.015	26.567	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.013	0.002	29.004	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.782	-0.880	31.832	-0.180	-0.180	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.004	0.009	34.621	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.094	-0.080	36.830	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.088	-0.052	27.985	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.932	0.965	33.856	0.178	0.178	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.007	0.998	28.344	0.298	0.298	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.024	-0.017	30.446	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.874	-0.923	31.219	-0.222	-0.222	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.058	-0.030	23.802	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.009	-0.019	25.748	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.010	-0.011	20.877	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.010	0.016	19.500	0.034	0.034	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.014	-0.007	19.566	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.029	-0.022	16.585	0.040	0.040	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.048	0.034	17.325	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.832	-0.923	15.932	-0.485	-0.485	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.042	15.511	0.047	0.047	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.019	-0.001	16.433	0.104	0.104	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.012	-0.003	15.784	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.011	0.007	16.371	0.044	0.044	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.854	0.913	16.804	0.190	0.190	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.749	-0.884	18.410	-0.321	-0.321	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.057	-0.026	19.870	0.044	0.044	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.004	0.029	20.224	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.014	-0.011	21.260	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.015	0.007	19.831	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.065	0.038	22.256	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.069	0.054	24.518	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.022	-0.008	25.085	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.055	-0.079	28.274	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.062	0.016	31.515	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.759	0.883	33.792	0.194	0.194	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.858	-0.915	33.407	-0.176	-0.176	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.004	-0.004	29.517	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.048	0.036	29.182	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.041	-0.024	24.549	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.040	-0.028	24.532	0.033	0.033	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.039	-0.015	23.425	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.009	-0.015	20.992	0.026	0.026	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.033	0.035	21.483	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.020	0.006	20.248	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.003	-0.006	20.056	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.003	0.009	21.103	0.059	0.059	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.014	-0.005	20.623	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.020	0.009	21.000	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.003	0.002	21.242	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.001	0.004	22.140	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.009	-0.015	23.831	0.031	0.031	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.055	0.007	24.450	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.054	-0.019	24.862	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.002	-0.008	23.588	0.025	0.025	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.084	0.040	26.411	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.846	0.927	28.323	0.220	0.220	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.724	-0.822	28.447	-0.223	-0.223	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.100	-0.017	27.893	0.022	0.022	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.912	0.952	27.895	0.162	0.162	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.031	-0.024	25.211	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.033	0.023	25.940	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.029	-0.002	24.905	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.011	-0.017	24.657	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.045	0.002	25.855	0.020	0.020	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.079	-0.033	25.453	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.019	0.008	25.848	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.034	-0.010	26.273	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.044	-0.002	26.478	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.053	0.032	27.843	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.047	0.003	28.929	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.019	0.012	29.329	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.073	-0.041	28.769	0.018	0.018	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.064	0.029	30.982	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.050	0.017	32.036	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.035	-0.052	32.292	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.008	0.008	32.238	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.055	-0.021	31.444	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.007	-0.002	29.734	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.779	-0.876	30.286	-0.156	-0.156	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.813	-0.921	29.061	-0.157	-0.157	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.025	-0.030	29.307	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.041	0.002	30.843	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.031	-0.018	30.493	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.015	0.012	31.007	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.001	-0.024	31.165	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.027	-0.028	31.576	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.002	-0.015	32.128	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.018	0.020	33.669	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.036	0.031	33.753	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.029	-0.016	34.432	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.022	-0.001	35.776	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.026	0.002	36.047	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.001	-0.004	36.470	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.077	0.002	37.532	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.776	0.840	35.976	0.115	0.115	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.017	-0.010	34.509	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.051	0.025	35.022	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.939	0.963	33.802	0.104	0.104	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	0.003	33.950	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.001	0.031	35.581	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.021	-0.015	34.966	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.002	0.000	35.745	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.022	0.013	36.066	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.031	-0.010	35.669	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.026	-0.007	36.587	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.009	0.017	38.276	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.007	0.008	38.408	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.012	0.006	37.851	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.028	0.000	39.716	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.803	0.907	42.384	0.088	0.088	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.717	-0.841	40.540	-0.120	-0.120	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.013	-0.010	39.106	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.004	0.001	39.914	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.042	0.027	38.938	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.043	-0.054	38.621	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.018	0.004	40.346	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.018	0.022	39.965	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.009	-0.005	40.241	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.048	0.012	40.791	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.060	0.033	41.676	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.030	0.007	43.437	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.018	-0.032	45.550	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.019	0.017	44.525	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.023	0.012	43.957	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.049	-0.060	42.219	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.031	0.022	44.360	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.030	-0.019	45.172	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.034	-0.010	44.691	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.016	0.016	45.793	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.015	-0.022	43.030	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.012	0.003	36.181	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.020	-0.052	39.889	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.806	-0.879	37.265	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.031	0.011	35.664	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.019	-0.016	36.106	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.956	0.967	38.514	0.030	0.030	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.834	0.908	33.557	0.037	0.037	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.834	0.931	31.889	0.090	0.090	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.008	0.021	34.975	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.030	-0.007	36.453	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.008	-0.010	40.560	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.002	-0.020	43.986	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.870	-0.940	47.232	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.826	-0.895	42.410	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.051	-0.021	42.823	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.927	0.966	45.806	0.025	0.025	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.814	0.887	47.783	0.034	0.034	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.038	0.025	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.917	0.955	46.581	0.038	0.038	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.797	-0.864	48.885	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.063	0.031	47.472	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.001	0.012	46.761	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.863	0.913	49.414	0.035	0.035	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.029	-0.018	52.431	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.024	-0.001	47.395	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.054	-0.034	46.990	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.817	0.877	52.395	0.050	0.050	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.835	0.915	55.879	0.043	0.043	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.084	0.060	58.165	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.056	-0.008	56.641	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.034	0.018	56.714	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.003	-0.017	49.775	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.872	0.920	53.433	0.051	0.051	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.756	-0.869	55.490	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.001	0.000	53.029	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.019	-0.004	47.791	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.811	-0.889	51.920	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.006	0.003	54.419	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.024	-0.020	48.148	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.808	0.884	49.460	0.060	0.060	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.868	-0.903	50.889	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.033	-0.019	50.946	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.045	-0.029	46.864	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.825	0.920	47.877	0.046	0.046	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.906	-0.942	49.752	-0.038	-0.038	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.826	-0.891	47.536	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	241	LYS	1	1.076	1.016	41.023	0.044	0.044	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.022	-0.005	41.037	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.017	-0.010	42.375	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.805	-0.913	39.518	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.028	-0.006	38.825	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.014	-0.020	40.724	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.008	-0.008	43.843	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.796	-0.845	38.181	-0.115	-0.115	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.015	0.003	38.974	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.034	-0.032	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.028	-0.011	45.080	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.055	-0.037	41.157	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.081	-0.045	42.320	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.931	0.965	36.126	0.154	0.154	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.889	0.934	40.902	0.126	0.126	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.017	0.005	44.357	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.010	0.001	44.189	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.009	0.012	43.155	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.921	0.951	46.126	0.074	0.074	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.722	-0.853	49.143	-0.058	-0.058	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.040	-0.029	50.742	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ASN	0	0.012	0.015	53.701	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.018	-0.002	54.600	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.017	0.012	56.265	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.041	-0.012	58.636	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.048	-0.030	55.554	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.899	-0.943	58.565	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.946	0.946	59.513	0.034	0.034	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.018	-0.007	61.945	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.002	0.020	62.251	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.027	-0.015	61.961	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.062	-0.018	64.084	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.008	0.002	66.820	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.964	-0.968	69.814	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.012	-0.008	70.842	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.027	-0.011	69.123	-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)